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_B 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 0.000 174.559 174.600 -0.069 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 K N 1.906 122.199 120.400 -0.179 0.000 2.414 3 K HA 0.327 4.664 4.320 0.027 0.000 0.272 3 K C -0.464 176.157 176.600 0.035 0.000 0.993 3 K CA 0.017 56.194 56.287 -0.183 0.000 0.964 3 K CB 0.629 32.752 32.500 -0.629 0.000 0.925 3 K HN 0.477 nan 8.250 nan 0.000 0.487 4 V N 1.388 121.400 119.914 0.162 0.000 2.604 4 V HA 0.609 4.745 4.120 0.027 0.000 0.305 4 V C -0.424 175.720 176.094 0.083 0.000 1.043 4 V CA -0.992 61.409 62.300 0.167 0.000 0.888 4 V CB 1.788 33.668 31.823 0.095 0.000 0.995 4 V HN 0.852 nan 8.190 nan 0.000 0.429 5 A N 5.340 128.169 122.820 0.014 0.000 2.393 5 A HA 0.874 5.210 4.320 0.027 0.000 0.306 5 A C -0.783 176.702 177.584 -0.165 0.000 1.050 5 A CA -0.591 51.318 52.037 -0.214 0.000 0.724 5 A CB 1.768 20.542 19.000 -0.378 0.000 1.248 5 A HN 0.922 nan 8.150 nan 0.000 0.424 6 M N 3.187 122.669 119.600 -0.197 0.000 2.238 6 M HA 0.626 5.123 4.480 0.027 0.000 0.350 6 M C -1.771 174.533 176.300 0.007 0.000 1.138 6 M CA -0.481 54.819 55.300 0.001 0.000 1.040 6 M CB 1.184 33.919 32.600 0.224 0.000 1.639 6 M HN 0.364 nan 8.290 nan 0.000 0.451 7 V N 4.330 124.250 119.914 0.010 0.000 2.349 7 V HA 0.309 4.445 4.120 0.027 0.000 0.284 7 V C 0.261 176.370 176.094 0.026 0.000 1.014 7 V CA -0.753 61.557 62.300 0.016 0.000 0.826 7 V CB 1.108 32.926 31.823 -0.009 0.000 1.009 7 V HN 0.962 nan 8.190 nan 0.000 0.431 8 T N 0.905 115.490 114.554 0.051 0.000 2.898 8 T HA 0.491 4.857 4.350 0.027 0.000 0.301 8 T C 1.243 175.959 174.700 0.028 0.000 1.049 8 T CA 0.508 62.611 62.100 0.005 0.000 1.095 8 T CB 1.316 70.188 68.868 0.007 0.000 0.976 8 T HN 1.875 nan 8.240 nan 0.000 0.539 9 G N 1.189 109.995 108.800 0.012 0.000 2.179 9 G HA2 -0.184 3.793 3.960 0.027 0.000 0.257 9 G HA3 -0.184 3.793 3.960 0.027 0.000 0.257 9 G C 0.890 175.825 174.900 0.059 0.000 1.010 9 G CA 0.230 45.356 45.100 0.044 0.000 0.736 9 G HN 1.487 nan 8.290 nan 0.000 0.513 10 G N -0.435 108.400 108.800 0.057 0.000 2.848 10 G HA2 0.399 4.375 3.960 0.027 0.000 0.208 10 G HA3 0.399 4.375 3.960 0.027 0.000 0.208 10 G C 1.585 176.540 174.900 0.093 0.000 1.152 10 G CA 1.503 46.642 45.100 0.065 0.000 0.789 10 G HN 1.409 nan 8.290 nan 0.000 0.531 11 A N -0.388 122.504 122.820 0.121 0.000 2.066 11 A HA 0.286 4.622 4.320 0.027 0.000 0.218 11 A C 1.279 178.899 177.584 0.059 0.000 1.157 11 A CA 1.445 53.551 52.037 0.116 0.000 0.670 11 A CB -0.095 18.985 19.000 0.134 0.000 0.804 11 A HN 0.613 nan 8.150 nan 0.000 0.453 12 Q N -4.574 115.257 119.800 0.051 0.000 2.832 12 Q HA 0.483 4.840 4.340 0.027 0.000 0.322 12 Q C 0.520 176.542 176.000 0.037 0.000 0.842 12 Q CA -0.555 55.269 55.803 0.034 0.000 0.780 12 Q CB -0.048 28.704 28.738 0.023 0.000 1.411 12 Q HN 1.226 nan 8.270 nan 0.000 0.490 13 G N 0.840 109.658 108.800 0.030 0.000 2.627 13 G HA2 -0.359 3.618 3.960 0.027 0.000 0.312 13 G HA3 -0.359 3.618 3.960 0.027 0.000 0.312 13 G C 0.772 175.699 174.900 0.045 0.000 1.299 13 G CA 0.732 45.856 45.100 0.040 0.000 0.989 13 G HN 0.800 nan 8.290 nan 0.000 0.547 14 I N 1.600 122.209 120.570 0.065 0.000 2.264 14 I HA -0.121 4.066 4.170 0.027 0.000 0.248 14 I C 3.105 179.243 176.117 0.036 0.000 1.111 14 I CA 1.840 63.177 61.300 0.061 0.000 1.382 14 I CB -0.850 37.221 38.000 0.119 0.000 1.060 14 I HN 0.633 nan 8.210 nan 0.000 0.418 15 G N 0.837 109.670 108.800 0.055 0.000 2.440 15 G HA2 -0.297 3.679 3.960 0.027 0.000 0.218 15 G HA3 -0.297 3.679 3.960 0.027 0.000 0.218 15 G C 1.786 176.699 174.900 0.022 0.000 1.154 15 G CA 0.873 45.998 45.100 0.042 0.000 0.767 15 G HN 0.335 nan 8.290 nan 0.000 0.552 16 R N 0.349 120.866 120.500 0.028 0.000 2.075 16 R HA 0.008 4.365 4.340 0.027 0.000 0.232 16 R C 2.712 179.017 176.300 0.008 0.000 1.126 16 R CA 1.631 57.745 56.100 0.023 0.000 0.963 16 R CB -0.759 29.556 30.300 0.026 0.000 0.858 16 R HN 0.289 nan 8.270 nan 0.000 0.435 17 G N 1.155 109.956 108.800 0.002 0.000 2.418 17 G HA2 -0.216 3.760 3.960 0.027 0.000 0.217 17 G HA3 -0.216 3.760 3.960 0.027 0.000 0.217 17 G C 1.496 176.377 174.900 -0.032 0.000 1.158 17 G CA 0.839 45.933 45.100 -0.010 0.000 0.771 17 G HN 0.282 nan 8.290 nan 0.000 0.545 18 I N 0.939 121.476 120.570 -0.056 0.000 2.226 18 I HA -0.169 4.018 4.170 0.027 0.000 0.245 18 I C 3.026 179.098 176.117 -0.076 0.000 1.100 18 I CA 1.023 62.264 61.300 -0.099 0.000 1.374 18 I CB -0.183 37.731 38.000 -0.143 0.000 1.057 18 I HN 0.107 nan 8.210 nan 0.000 0.413 19 S N 0.255 115.929 115.700 -0.042 0.000 2.353 19 S HA -0.283 4.204 4.470 0.027 0.000 0.222 19 S C 1.940 176.538 174.600 -0.003 0.000 1.035 19 S CA 1.851 60.038 58.200 -0.022 0.000 1.025 19 S CB -0.375 62.829 63.200 0.007 0.000 0.902 19 S HN 0.513 nan 8.310 nan 0.000 0.440 20 E N 1.114 121.316 120.200 0.003 0.000 2.085 20 E HA -0.260 4.107 4.350 0.027 0.000 0.194 20 E C 1.993 178.602 176.600 0.016 0.000 0.994 20 E CA 1.391 57.800 56.400 0.014 0.000 0.801 20 E CB -0.091 29.616 29.700 0.012 0.000 0.743 20 E HN 0.221 nan 8.360 nan 0.000 0.453 21 K N 0.823 121.223 120.400 -0.000 0.000 2.026 21 K HA -0.089 4.247 4.320 0.027 0.000 0.208 21 K C 2.125 178.741 176.600 0.028 0.000 1.048 21 K CA 1.433 57.723 56.287 0.005 0.000 0.929 21 K CB -0.457 32.031 32.500 -0.020 0.000 0.713 21 K HN 0.226 nan 8.250 nan 0.000 0.439 22 L N 0.104 121.323 121.223 -0.007 0.000 2.191 22 L HA -0.121 4.236 4.340 0.027 0.000 0.212 22 L C 2.412 179.403 176.870 0.201 0.000 1.103 22 L CA 1.101 55.955 54.840 0.023 0.000 0.769 22 L CB -0.623 41.295 42.059 -0.235 0.000 0.908 22 L HN 0.296 nan 8.230 nan 0.000 0.438 23 A N 0.226 123.116 122.820 0.116 0.000 1.873 23 A HA -0.127 4.210 4.320 0.027 0.000 0.215 23 A C 2.574 180.219 177.584 0.102 0.000 1.186 23 A CA 1.530 53.639 52.037 0.120 0.000 0.616 23 A CB -0.672 18.370 19.000 0.072 0.000 0.823 23 A HN 0.366 nan 8.150 nan 0.000 0.442 24 A N 0.014 122.880 122.820 0.078 0.000 1.978 24 A HA -0.204 4.132 4.320 0.027 0.000 0.220 24 A C 1.573 179.201 177.584 0.074 0.000 1.170 24 A CA 1.932 54.005 52.037 0.060 0.000 0.636 24 A CB -0.568 18.459 19.000 0.046 0.000 0.810 24 A HN 0.454 nan 8.150 nan 0.000 0.448 25 D N -1.589 118.886 120.400 0.126 0.000 2.363 25 D HA 0.221 4.878 4.640 0.027 0.000 0.220 25 D C 1.377 177.720 176.300 0.071 0.000 0.994 25 D CA 1.252 55.339 54.000 0.144 0.000 0.890 25 D CB 0.097 41.060 40.800 0.271 0.000 0.906 25 D HN 0.653 nan 8.370 nan 0.000 0.530 26 G N -0.274 108.562 108.800 0.060 0.000 2.192 26 G HA2 -0.215 3.761 3.960 0.027 0.000 0.193 26 G HA3 -0.215 3.761 3.960 0.027 0.000 0.193 26 G C 0.041 174.860 174.900 -0.134 0.000 0.999 26 G CA -0.646 44.413 45.100 -0.068 0.000 0.659 26 G HN 0.184 nan 8.290 nan 0.000 0.503 27 F N 1.725 121.667 119.950 -0.013 0.000 2.375 27 F HA 0.564 5.108 4.527 0.028 0.000 0.333 27 F C 0.579 176.373 175.800 -0.009 0.000 1.104 27 F CA -0.632 57.358 58.000 -0.018 0.000 1.149 27 F CB 0.911 39.892 39.000 -0.031 0.000 1.190 27 F HN -0.125 nan 8.300 nan 0.000 0.533 28 D N 2.542 123.050 120.400 0.180 0.000 2.264 28 D HA 0.383 5.040 4.640 0.027 0.000 0.249 28 D C -0.294 176.083 176.300 0.128 0.000 1.070 28 D CA 0.051 54.120 54.000 0.115 0.000 0.912 28 D CB 1.332 42.181 40.800 0.081 0.000 1.193 28 D HN 0.074 nan 8.370 nan 0.000 0.427 29 I N 0.938 121.562 120.570 0.089 0.000 2.509 29 I HA 0.398 4.585 4.170 0.027 0.000 0.293 29 I C -0.082 176.068 176.117 0.055 0.000 1.020 29 I CA -1.039 60.297 61.300 0.061 0.000 1.088 29 I CB 1.336 39.363 38.000 0.045 0.000 1.267 29 I HN 0.262 nan 8.210 nan 0.000 0.430 30 A N 6.588 129.434 122.820 0.044 0.000 2.341 30 A HA 0.549 4.886 4.320 0.027 0.000 0.326 30 A C -0.251 177.335 177.584 0.003 0.000 1.402 30 A CA -0.464 51.596 52.037 0.039 0.000 0.957 30 A CB 0.267 19.315 19.000 0.079 0.000 1.151 30 A HN 0.445 nan 8.150 nan 0.000 0.533 31 V N 3.137 123.052 119.914 0.001 0.000 2.352 31 V HA 0.365 4.501 4.120 0.027 0.000 0.253 31 V C 0.865 176.842 176.094 -0.195 0.000 1.083 31 V CA 0.235 62.535 62.300 0.001 0.000 0.993 31 V CB 0.102 32.011 31.823 0.143 0.000 1.111 31 V HN 0.916 nan 8.190 nan 0.000 0.490 32 A N 4.552 127.258 122.820 -0.191 0.000 2.274 32 A HA 0.715 5.052 4.320 0.027 0.000 0.309 32 A C -0.179 177.260 177.584 -0.241 0.000 1.226 32 A CA -0.263 51.574 52.037 -0.332 0.000 0.853 32 A CB 0.639 19.505 19.000 -0.224 0.000 1.146 32 A HN 0.752 nan 8.150 nan 0.000 0.518 33 D N 1.269 121.480 120.400 -0.315 0.000 2.692 33 D HA 0.267 4.923 4.640 0.027 0.000 0.290 33 D C -0.781 175.563 176.300 0.073 0.000 1.281 33 D CA -0.471 53.521 54.000 -0.014 0.000 0.804 33 D CB 1.028 41.970 40.800 0.235 0.000 1.331 33 D HN 0.442 nan 8.370 nan 0.000 0.432 34 L N 2.051 123.344 121.223 0.117 0.000 2.514 34 L HA 0.078 4.435 4.340 0.027 0.000 0.280 34 L C -1.244 175.769 176.870 0.239 0.000 1.223 34 L CA -0.935 53.975 54.840 0.115 0.000 0.864 34 L CB 0.231 42.332 42.059 0.070 0.000 1.118 34 L HN 0.329 nan 8.230 nan 0.000 0.494 35 P HA -0.236 nan 4.420 nan 0.000 0.216 35 P C 1.067 178.423 177.300 0.094 0.000 1.157 35 P CA 1.199 64.424 63.100 0.208 0.000 0.880 35 P CB 0.108 31.875 31.700 0.113 0.000 0.791 36 Q N -1.085 118.745 119.800 0.051 0.000 2.500 36 Q HA -0.104 4.252 4.340 0.027 0.000 0.213 36 Q C 1.554 177.534 176.000 -0.033 0.000 0.974 36 Q CA 1.003 56.805 55.803 -0.002 0.000 0.918 36 Q CB -0.292 28.448 28.738 0.003 0.000 0.980 36 Q HN 0.455 nan 8.270 nan 0.000 0.505 37 Q N -0.440 119.355 119.800 -0.009 0.000 2.280 37 Q HA -0.002 4.354 4.340 0.027 0.000 0.201 37 Q C 1.283 177.129 176.000 -0.256 0.000 0.890 37 Q CA 0.017 55.795 55.803 -0.042 0.000 0.947 37 Q CB 0.559 29.347 28.738 0.084 0.000 1.081 37 Q HN 0.491 nan 8.270 nan 0.000 0.502 38 E N 1.432 121.306 120.200 -0.543 0.000 2.077 38 E HA -0.205 4.161 4.350 0.027 0.000 0.193 38 E C 1.222 177.526 176.600 -0.493 0.000 0.989 38 E CA 1.132 56.913 56.400 -1.031 0.000 0.800 38 E CB 0.295 29.428 29.700 -0.944 0.000 0.746 38 E HN 0.368 nan 8.360 nan 0.000 0.452 39 E N -0.002 120.030 120.200 -0.281 0.000 2.058 39 E HA -0.278 4.089 4.350 0.027 0.000 0.194 39 E C 2.158 178.679 176.600 -0.132 0.000 0.997 39 E CA 1.373 57.672 56.400 -0.168 0.000 0.801 39 E CB -0.093 29.540 29.700 -0.112 0.000 0.746 39 E HN 0.164 nan 8.360 nan 0.000 0.450 40 Q N 0.731 120.460 119.800 -0.119 0.000 2.124 40 Q HA -0.096 4.260 4.340 0.027 0.000 0.202 40 Q C 1.803 177.768 176.000 -0.059 0.000 0.977 40 Q CA 1.691 57.453 55.803 -0.069 0.000 0.850 40 Q CB -0.253 28.459 28.738 -0.043 0.000 0.901 40 Q HN 0.240 nan 8.270 nan 0.000 0.429 41 A N -0.136 122.626 122.820 -0.097 0.000 2.172 41 A HA 0.136 4.472 4.320 0.027 0.000 0.216 41 A C 2.149 179.713 177.584 -0.033 0.000 1.154 41 A CA 1.139 53.157 52.037 -0.032 0.000 0.701 41 A CB -0.832 18.164 19.000 -0.007 0.000 0.789 41 A HN 0.496 nan 8.150 nan 0.000 0.465 42 A N -0.205 122.570 122.820 -0.075 0.000 1.948 42 A HA -0.197 4.139 4.320 0.027 0.000 0.220 42 A C 2.033 179.608 177.584 -0.016 0.000 1.177 42 A CA 1.817 53.825 52.037 -0.049 0.000 0.636 42 A CB -0.342 18.623 19.000 -0.059 0.000 0.815 42 A HN 0.429 nan 8.150 nan 0.000 0.449 43 E N -0.506 119.686 120.200 -0.013 0.000 2.072 43 E HA -0.100 4.266 4.350 0.027 0.000 0.191 43 E C 2.234 178.842 176.600 0.012 0.000 0.985 43 E CA 1.588 57.988 56.400 -0.001 0.000 0.801 43 E CB -0.638 29.060 29.700 -0.004 0.000 0.750 43 E HN 0.605 nan 8.360 nan 0.000 0.452 44 T N 1.807 116.374 114.554 0.022 0.000 2.665 44 T HA -0.146 4.221 4.350 0.027 0.000 0.268 44 T C 2.088 176.813 174.700 0.042 0.000 1.035 44 T CA 1.327 63.449 62.100 0.037 0.000 1.151 44 T CB -0.265 68.638 68.868 0.059 0.000 0.862 44 T HN 0.158 nan 8.240 nan 0.000 0.438 45 I N 0.683 121.282 120.570 0.048 0.000 2.286 45 I HA -0.183 4.003 4.170 0.027 0.000 0.248 45 I C 2.659 178.797 176.117 0.035 0.000 1.115 45 I CA 1.259 62.590 61.300 0.051 0.000 1.392 45 I CB -0.347 37.687 38.000 0.056 0.000 1.065 45 I HN 0.228 nan 8.210 nan 0.000 0.418 46 K N 1.447 121.861 120.400 0.023 0.000 2.002 46 K HA -0.165 4.172 4.320 0.027 0.000 0.209 46 K C 2.206 178.817 176.600 0.019 0.000 1.048 46 K CA 1.379 57.676 56.287 0.017 0.000 0.930 46 K CB -0.102 32.404 32.500 0.009 0.000 0.714 46 K HN 0.238 nan 8.250 nan 0.000 0.438 47 L N 0.901 122.135 121.223 0.020 0.000 2.079 47 L HA -0.222 4.134 4.340 0.027 0.000 0.210 47 L C 2.386 179.271 176.870 0.025 0.000 1.081 47 L CA 1.167 56.019 54.840 0.020 0.000 0.752 47 L CB -0.411 41.659 42.059 0.018 0.000 0.896 47 L HN 0.259 nan 8.230 nan 0.000 0.433 48 I N -0.453 120.136 120.570 0.032 0.000 2.233 48 I HA -0.227 3.959 4.170 0.027 0.000 0.243 48 I C 2.374 178.513 176.117 0.037 0.000 1.093 48 I CA 1.222 62.545 61.300 0.038 0.000 1.380 48 I CB -0.311 37.717 38.000 0.047 0.000 1.067 48 I HN 0.251 nan 8.210 nan 0.000 0.413 49 E N 1.177 121.397 120.200 0.033 0.000 2.268 49 E HA -0.155 4.211 4.350 0.027 0.000 0.195 49 E C 2.144 178.758 176.600 0.024 0.000 0.995 49 E CA 1.036 57.454 56.400 0.029 0.000 0.836 49 E CB -0.157 29.559 29.700 0.027 0.000 0.763 49 E HN 0.498 nan 8.360 nan 0.000 0.491 50 A N 1.101 123.934 122.820 0.022 0.000 2.209 50 A HA 0.103 4.440 4.320 0.027 0.000 0.212 50 A C 1.957 179.552 177.584 0.019 0.000 1.158 50 A CA 1.039 53.087 52.037 0.018 0.000 0.742 50 A CB -0.059 18.951 19.000 0.015 0.000 0.790 50 A HN 0.207 nan 8.150 nan 0.000 0.472 51 A N -0.567 122.267 122.820 0.023 0.000 2.545 51 A HA 0.415 4.751 4.320 0.027 0.000 0.277 51 A C 0.064 177.661 177.584 0.022 0.000 1.301 51 A CA 0.214 52.265 52.037 0.024 0.000 0.935 51 A CB -0.134 18.884 19.000 0.032 0.000 1.093 51 A HN 0.312 nan 8.150 nan 0.000 0.519 52 D N 0.252 120.664 120.400 0.020 0.000 2.723 52 D HA -0.116 4.540 4.640 0.027 0.000 0.236 52 D C -0.315 175.997 176.300 0.020 0.000 1.138 52 D CA 1.213 55.223 54.000 0.017 0.000 0.676 52 D CB -0.603 40.204 40.800 0.011 0.000 1.069 52 D HN 0.502 nan 8.370 nan 0.000 0.430 53 Q N -0.361 119.456 119.800 0.028 0.000 2.433 53 Q HA 0.446 4.803 4.340 0.027 0.000 0.279 53 Q C 0.390 176.414 176.000 0.040 0.000 1.105 53 Q CA -0.600 55.224 55.803 0.036 0.000 0.815 53 Q CB 1.893 30.661 28.738 0.050 0.000 1.403 53 Q HN 0.056 nan 8.270 nan 0.000 0.435 54 K N 0.559 120.985 120.400 0.044 0.000 2.185 54 K HA 0.709 5.046 4.320 0.027 0.000 0.271 54 K C -0.688 175.947 176.600 0.058 0.000 1.013 54 K CA -0.267 56.048 56.287 0.048 0.000 0.943 54 K CB 1.063 33.591 32.500 0.047 0.000 0.998 54 K HN 0.619 nan 8.250 nan 0.000 0.468 55 A N 1.736 124.592 122.820 0.059 0.000 2.455 55 A HA 0.586 4.922 4.320 0.027 0.000 0.300 55 A C -1.627 176.004 177.584 0.078 0.000 1.040 55 A CA -0.710 51.368 52.037 0.069 0.000 0.697 55 A CB 1.847 20.888 19.000 0.067 0.000 1.265 55 A HN 0.445 nan 8.150 nan 0.000 0.407 56 V N 3.265 123.230 119.914 0.086 0.000 2.668 56 V HA 0.691 4.828 4.120 0.027 0.000 0.304 56 V C -1.561 174.602 176.094 0.115 0.000 1.071 56 V CA -0.694 61.665 62.300 0.099 0.000 0.894 56 V CB 1.500 33.366 31.823 0.072 0.000 1.008 56 V HN 1.046 nan 8.190 nan 0.000 0.425 57 F N 6.817 126.780 119.950 0.022 0.000 2.412 57 F HA 0.706 5.250 4.527 0.027 0.000 0.348 57 F C -0.282 175.527 175.800 0.014 0.000 1.102 57 F CA 0.061 58.070 58.000 0.015 0.000 1.196 57 F CB 1.406 40.411 39.000 0.008 0.000 1.144 57 F HN 0.363 nan 8.300 nan 0.000 0.541 58 V N 5.792 125.214 119.914 -0.820 0.000 2.443 58 V HA 0.414 4.550 4.120 0.027 0.000 0.293 58 V C 0.344 175.979 176.094 -0.766 0.000 1.021 58 V CA -0.886 61.099 62.300 -0.525 0.000 0.848 58 V CB 1.258 32.916 31.823 -0.276 0.000 0.998 58 V HN 1.017 nan 8.190 nan 0.000 0.424 59 G N 4.312 112.887 108.800 -0.376 0.000 2.299 59 G HA2 0.440 4.416 3.960 0.027 0.000 0.256 59 G HA3 0.440 4.416 3.960 0.027 0.000 0.256 59 G C -0.924 173.863 174.900 -0.189 0.000 1.259 59 G CA 0.223 45.217 45.100 -0.176 0.000 0.943 59 G HN 0.684 nan 8.290 nan 0.000 0.479 60 L N 2.039 123.145 121.223 -0.195 0.000 2.543 60 L HA 0.530 4.887 4.340 0.027 0.000 0.265 60 L C -1.721 175.054 176.870 -0.157 0.000 0.945 60 L CA -0.915 53.800 54.840 -0.208 0.000 0.869 60 L CB 2.653 44.509 42.059 -0.338 0.000 1.294 60 L HN 0.422 nan 8.230 nan 0.000 0.405 61 D N 3.537 123.867 120.400 -0.117 0.000 2.472 61 D HA 0.205 4.862 4.640 0.027 0.000 0.234 61 D C 1.189 177.449 176.300 -0.065 0.000 1.088 61 D CA -0.100 53.864 54.000 -0.059 0.000 0.882 61 D CB 1.546 42.342 40.800 -0.007 0.000 1.037 61 D HN 0.484 nan 8.370 nan 0.000 0.520 62 V N 2.262 122.111 119.914 -0.108 0.000 2.944 62 V HA -0.197 3.939 4.120 0.027 0.000 0.265 62 V C 1.780 178.038 176.094 0.272 0.000 1.125 62 V CA 2.209 64.478 62.300 -0.052 0.000 1.145 62 V CB -1.708 30.097 31.823 -0.029 0.000 0.725 62 V HN 0.641 nan 8.190 nan 0.000 0.510 63 T N -2.607 112.076 114.554 0.214 0.000 3.085 63 T HA 0.011 4.378 4.350 0.027 0.000 0.263 63 T C 0.506 175.439 174.700 0.389 0.000 1.127 63 T CA 0.811 63.104 62.100 0.323 0.000 1.103 63 T CB -0.529 68.455 68.868 0.193 0.000 0.921 63 T HN 0.637 nan 8.240 nan 0.000 0.510 64 D N 0.508 121.045 120.400 0.228 0.000 2.349 64 D HA 0.382 5.038 4.640 0.027 0.000 0.232 64 D C 1.055 177.322 176.300 -0.055 0.000 1.071 64 D CA -0.680 53.361 54.000 0.069 0.000 0.832 64 D CB 1.548 42.362 40.800 0.023 0.000 1.086 64 D HN -0.033 nan 8.370 nan 0.000 0.504 65 K N 3.736 123.841 120.400 -0.492 0.000 2.020 65 K HA -0.206 4.131 4.320 0.027 0.000 0.212 65 K C 1.680 178.139 176.600 -0.235 0.000 1.050 65 K CA 2.122 57.967 56.287 -0.737 0.000 0.929 65 K CB -0.495 31.335 32.500 -1.117 0.000 0.714 65 K HN 0.425 nan 8.250 nan 0.000 0.443 66 A N 0.578 123.287 122.820 -0.184 0.000 1.940 66 A HA -0.241 4.095 4.320 0.027 0.000 0.219 66 A C 2.178 179.737 177.584 -0.040 0.000 1.176 66 A CA 2.096 54.076 52.037 -0.096 0.000 0.631 66 A CB -1.036 17.914 19.000 -0.083 0.000 0.814 66 A HN 0.701 nan 8.150 nan 0.000 0.446 67 N N -1.938 116.746 118.700 -0.026 0.000 2.188 67 N HA -0.109 4.648 4.740 0.027 0.000 0.184 67 N C 1.654 177.175 175.510 0.019 0.000 1.018 67 N CA 0.963 54.001 53.050 -0.019 0.000 0.858 67 N CB -0.227 38.238 38.487 -0.037 0.000 0.989 67 N HN 0.550 nan 8.380 nan 0.000 0.426 68 F N 1.332 121.250 119.950 -0.053 0.000 2.146 68 F HA -0.181 4.362 4.527 0.027 0.000 0.298 68 F C 2.005 177.755 175.800 -0.084 0.000 1.096 68 F CA 0.818 58.798 58.000 -0.032 0.000 1.275 68 F CB 0.089 39.113 39.000 0.040 0.000 1.008 68 F HN 0.105 nan 8.300 nan 0.000 0.480 69 D N -0.229 120.250 120.400 0.132 0.000 2.097 69 D HA -0.186 4.470 4.640 0.027 0.000 0.195 69 D C 2.423 178.704 176.300 -0.033 0.000 0.989 69 D CA 1.878 55.874 54.000 -0.008 0.000 0.827 69 D CB -0.630 40.137 40.800 -0.055 0.000 0.966 69 D HN 0.326 nan 8.370 nan 0.000 0.456 70 S N 0.932 116.619 115.700 -0.022 0.000 2.382 70 S HA -0.070 4.416 4.470 0.027 0.000 0.228 70 S C 2.196 176.772 174.600 -0.040 0.000 1.027 70 S CA 1.265 59.442 58.200 -0.037 0.000 0.991 70 S CB -0.267 62.913 63.200 -0.033 0.000 0.823 70 S HN 0.241 nan 8.310 nan 0.000 0.469 71 A N 1.993 124.798 122.820 -0.026 0.000 1.902 71 A HA 0.132 4.468 4.320 0.027 0.000 0.217 71 A C 2.264 179.831 177.584 -0.028 0.000 1.181 71 A CA 1.420 53.432 52.037 -0.041 0.000 0.623 71 A CB -0.794 18.156 19.000 -0.083 0.000 0.818 71 A HN 0.582 nan 8.150 nan 0.000 0.443 72 I N -0.358 120.186 120.570 -0.044 0.000 2.439 72 I HA -0.184 4.003 4.170 0.027 0.000 0.251 72 I C 1.698 177.647 176.117 -0.280 0.000 1.139 72 I CA 1.152 62.303 61.300 -0.249 0.000 1.438 72 I CB -0.377 37.317 38.000 -0.511 0.000 1.085 72 I HN 0.267 nan 8.210 nan 0.000 0.427 73 D N 0.635 120.928 120.400 -0.178 0.000 2.117 73 D HA -0.225 4.431 4.640 0.027 0.000 0.198 73 D C 1.992 178.254 176.300 -0.063 0.000 0.982 73 D CA 1.197 55.120 54.000 -0.128 0.000 0.828 73 D CB -0.137 40.608 40.800 -0.091 0.000 0.967 73 D HN 0.401 nan 8.370 nan 0.000 0.464 74 E N 0.573 120.748 120.200 -0.042 0.000 2.077 74 E HA -0.159 4.208 4.350 0.027 0.000 0.193 74 E C 1.973 178.585 176.600 0.020 0.000 0.989 74 E CA 1.042 57.435 56.400 -0.011 0.000 0.800 74 E CB 0.042 29.731 29.700 -0.017 0.000 0.746 74 E HN 0.142 nan 8.360 nan 0.000 0.452 75 A N 1.354 124.198 122.820 0.040 0.000 1.877 75 A HA -0.104 4.233 4.320 0.027 0.000 0.216 75 A C 2.442 180.125 177.584 0.166 0.000 1.186 75 A CA 1.914 54.026 52.037 0.124 0.000 0.620 75 A CB -0.891 18.252 19.000 0.239 0.000 0.822 75 A HN 0.427 nan 8.150 nan 0.000 0.443 76 A N -0.537 122.371 122.820 0.147 0.000 1.908 76 A HA -0.206 4.131 4.320 0.027 0.000 0.218 76 A C 2.042 179.684 177.584 0.097 0.000 1.181 76 A CA 1.926 54.059 52.037 0.161 0.000 0.627 76 A CB -0.524 18.507 19.000 0.051 0.000 0.818 76 A HN 0.679 nan 8.150 nan 0.000 0.445 77 E N -0.306 119.925 120.200 0.052 0.000 2.072 77 E HA -0.140 4.226 4.350 0.027 0.000 0.190 77 E C 1.892 178.520 176.600 0.048 0.000 0.982 77 E CA 1.142 57.566 56.400 0.041 0.000 0.803 77 E CB -0.046 29.666 29.700 0.020 0.000 0.755 77 E HN 0.602 nan 8.360 nan 0.000 0.453 78 K N -0.178 120.254 120.400 0.053 0.000 2.228 78 K HA 0.005 4.342 4.320 0.027 0.000 0.202 78 K C 1.766 178.403 176.600 0.061 0.000 1.051 78 K CA 0.591 56.909 56.287 0.052 0.000 0.960 78 K CB 0.259 32.788 32.500 0.049 0.000 0.743 78 K HN 0.216 nan 8.250 nan 0.000 0.458 79 L N -0.765 120.506 121.223 0.080 0.000 2.664 79 L HA 0.208 4.564 4.340 0.027 0.000 0.233 79 L C 0.849 177.766 176.870 0.079 0.000 1.113 79 L CA 0.076 54.965 54.840 0.082 0.000 0.896 79 L CB 0.517 42.636 42.059 0.101 0.000 1.163 79 L HN 0.316 nan 8.230 nan 0.000 0.497 80 G N 0.528 109.377 108.800 0.082 0.000 2.160 80 G HA2 -0.070 3.906 3.960 0.027 0.000 0.244 80 G HA3 -0.070 3.906 3.960 0.027 0.000 0.244 80 G C 0.343 175.300 174.900 0.094 0.000 1.022 80 G CA 0.053 45.197 45.100 0.074 0.000 0.741 80 G HN 0.712 nan 8.290 nan 0.000 0.508 81 G N -1.913 106.970 108.800 0.138 0.000 2.313 81 G HA2 0.618 4.594 3.960 0.027 0.000 0.296 81 G HA3 0.618 4.594 3.960 0.027 0.000 0.296 81 G C -1.489 173.590 174.900 0.299 0.000 1.356 81 G CA -0.021 45.186 45.100 0.179 0.000 0.833 81 G HN 1.452 nan 8.290 nan 0.000 0.552 82 F N 1.221 121.257 119.950 0.143 0.000 3.240 82 F HA 0.418 4.961 4.527 0.027 0.000 0.370 82 F C -0.276 175.737 175.800 0.355 0.000 1.271 82 F CA -0.757 57.357 58.000 0.191 0.000 1.224 82 F CB 1.487 40.547 39.000 0.100 0.000 1.624 82 F HN 0.415 nan 8.300 nan 0.000 0.658 83 D N 2.881 123.317 120.400 0.061 0.000 2.422 83 D HA 0.230 4.887 4.640 0.027 0.000 0.218 83 D C -0.260 176.049 176.300 0.016 0.000 1.047 83 D CA 0.743 54.804 54.000 0.102 0.000 0.885 83 D CB 1.668 42.531 40.800 0.104 0.000 1.035 83 D HN 0.120 nan 8.370 nan 0.000 0.502 84 V N 1.812 121.646 119.914 -0.134 0.000 2.733 84 V HA 0.334 4.470 4.120 0.027 0.000 0.306 84 V C -1.203 174.751 176.094 -0.234 0.000 1.084 84 V CA -0.947 61.277 62.300 -0.128 0.000 0.905 84 V CB 2.933 34.618 31.823 -0.230 0.000 1.010 84 V HN -0.043 nan 8.190 nan 0.000 0.424 85 L N 5.878 127.103 121.223 0.004 0.000 2.349 85 L HA 0.778 5.134 4.340 0.027 0.000 0.278 85 L C -0.810 176.108 176.870 0.079 0.000 0.996 85 L CA -0.138 54.742 54.840 0.066 0.000 0.825 85 L CB 1.907 44.110 42.059 0.241 0.000 1.243 85 L HN 0.443 nan 8.230 nan 0.000 0.412 86 V N 5.158 125.115 119.914 0.072 0.000 2.311 86 V HA 0.409 4.545 4.120 0.027 0.000 0.275 86 V C 0.040 176.233 176.094 0.165 0.000 1.022 86 V CA -0.635 61.729 62.300 0.107 0.000 0.830 86 V CB 0.951 32.804 31.823 0.049 0.000 1.012 86 V HN 0.711 nan 8.190 nan 0.000 0.452 87 N N 4.017 122.820 118.700 0.172 0.000 2.968 87 N HA 0.062 4.818 4.740 0.027 0.000 0.271 87 N C 0.920 176.512 175.510 0.136 0.000 1.174 87 N CA 0.129 53.285 53.050 0.176 0.000 1.096 87 N CB 0.407 38.972 38.487 0.130 0.000 1.403 87 N HN 0.748 nan 8.380 nan 0.000 0.522 88 N N 0.820 119.618 118.700 0.163 0.000 2.415 88 N HA 0.031 4.788 4.740 0.027 0.000 0.174 88 N C 0.322 175.897 175.510 0.109 0.000 1.048 88 N CA -0.117 53.038 53.050 0.176 0.000 0.895 88 N CB 0.278 38.899 38.487 0.224 0.000 1.036 88 N HN 0.327 nan 8.380 nan 0.000 0.449 89 A N -0.297 122.574 122.820 0.085 0.000 2.540 89 A HA 0.511 4.847 4.320 0.027 0.000 0.239 89 A C 0.641 178.254 177.584 0.048 0.000 1.061 89 A CA 0.719 52.790 52.037 0.056 0.000 0.758 89 A CB -0.480 18.536 19.000 0.026 0.000 0.991 89 A HN 0.481 nan 8.150 nan 0.000 0.502 90 G N 0.270 109.096 108.800 0.043 0.000 2.368 90 G HA2 0.557 4.533 3.960 0.027 0.000 0.293 90 G HA3 0.557 4.533 3.960 0.027 0.000 0.293 90 G C -0.884 174.043 174.900 0.045 0.000 1.467 90 G CA -0.138 44.984 45.100 0.036 0.000 0.804 90 G HN 1.622 nan 8.290 nan 0.000 0.535 91 I N -2.417 118.184 120.570 0.051 0.000 3.042 91 I HA 0.957 5.143 4.170 0.027 0.000 0.310 91 I C -0.090 176.077 176.117 0.082 0.000 1.117 91 I CA -1.529 59.790 61.300 0.033 0.000 1.003 91 I CB 2.263 40.262 38.000 -0.001 0.000 1.228 91 I HN 0.986 nan 8.210 nan 0.000 0.443 92 A N 2.797 125.583 122.820 -0.058 0.000 2.356 92 A HA 0.777 5.113 4.320 0.027 0.000 0.323 92 A C -0.907 176.586 177.584 -0.152 0.000 1.119 92 A CA -0.608 51.305 52.037 -0.207 0.000 0.790 92 A CB 1.764 20.444 19.000 -0.534 0.000 1.273 92 A HN 0.813 nan 8.150 nan 0.000 0.452 93 Q N 0.166 119.887 119.800 -0.131 0.000 2.347 93 Q HA 0.592 4.948 4.340 0.027 0.000 0.271 93 Q C -1.831 174.093 176.000 -0.126 0.000 1.064 93 Q CA -0.560 55.188 55.803 -0.092 0.000 0.800 93 Q CB 2.472 31.198 28.738 -0.020 0.000 1.304 93 Q HN 0.604 nan 8.270 nan 0.000 0.438 94 I N 2.568 123.063 120.570 -0.124 0.000 2.439 94 I HA 0.446 4.632 4.170 0.027 0.000 0.285 94 I C -0.787 175.293 176.117 -0.062 0.000 1.021 94 I CA -0.207 61.020 61.300 -0.122 0.000 1.091 94 I CB 1.663 39.552 38.000 -0.185 0.000 1.242 94 I HN 0.400 nan 8.210 nan 0.000 0.439 95 K N 6.544 126.928 120.400 -0.026 0.000 2.592 95 K HA 0.443 4.780 4.320 0.027 0.000 0.259 95 K C -3.049 173.560 176.600 0.015 0.000 0.937 95 K CA -1.293 54.990 56.287 -0.006 0.000 0.874 95 K CB 2.009 34.505 32.500 -0.005 0.000 1.339 95 K HN 0.102 nan 8.250 nan 0.000 0.425 96 P HA -0.070 nan 4.420 nan 0.000 0.264 96 P C 0.862 178.178 177.300 0.027 0.000 1.179 96 P CA -0.013 63.103 63.100 0.028 0.000 0.763 96 P CB 0.526 32.240 31.700 0.024 0.000 0.806 97 L N 3.031 124.273 121.223 0.032 0.000 2.051 97 L HA -0.230 4.127 4.340 0.027 0.000 0.214 97 L C 1.791 178.674 176.870 0.022 0.000 1.076 97 L CA 1.721 56.578 54.840 0.029 0.000 0.758 97 L CB -0.328 41.747 42.059 0.027 0.000 0.890 97 L HN 0.435 nan 8.230 nan 0.000 0.433 98 L N -0.861 120.374 121.223 0.019 0.000 2.362 98 L HA -0.191 4.166 4.340 0.027 0.000 0.219 98 L C 1.964 178.842 176.870 0.013 0.000 1.134 98 L CA 0.929 55.777 54.840 0.014 0.000 0.807 98 L CB -0.310 41.757 42.059 0.013 0.000 0.927 98 L HN 0.336 nan 8.230 nan 0.000 0.447 99 E N -0.886 119.323 120.200 0.015 0.000 2.472 99 E HA 0.059 4.426 4.350 0.027 0.000 0.196 99 E C 0.332 176.940 176.600 0.013 0.000 1.033 99 E CA -0.230 56.177 56.400 0.012 0.000 0.886 99 E CB 0.651 30.357 29.700 0.010 0.000 0.944 99 E HN 0.123 nan 8.360 nan 0.000 0.492 100 V N 3.299 123.224 119.914 0.018 0.000 2.493 100 V HA -0.046 4.090 4.120 0.027 0.000 0.292 100 V C 0.798 176.905 176.094 0.021 0.000 1.016 100 V CA 0.441 62.755 62.300 0.023 0.000 1.097 100 V CB 0.183 32.026 31.823 0.034 0.000 0.947 100 V HN 0.248 nan 8.190 nan 0.000 0.479 101 T N 0.946 115.512 114.554 0.020 0.000 2.912 101 T HA 0.325 4.692 4.350 0.027 0.000 0.280 101 T C 0.984 175.698 174.700 0.022 0.000 0.989 101 T CA -0.264 61.847 62.100 0.018 0.000 0.995 101 T CB 1.585 70.461 68.868 0.014 0.000 1.077 101 T HN 0.712 nan 8.240 nan 0.000 0.531 102 E N -0.059 120.151 120.200 0.018 0.000 2.150 102 E HA -0.187 4.179 4.350 0.027 0.000 0.193 102 E C 1.883 178.498 176.600 0.025 0.000 0.985 102 E CA 1.144 57.555 56.400 0.018 0.000 0.814 102 E CB -0.040 29.667 29.700 0.012 0.000 0.752 102 E HN 0.854 nan 8.360 nan 0.000 0.466 103 E N 0.275 120.488 120.200 0.022 0.000 2.077 103 E HA -0.225 4.141 4.350 0.027 0.000 0.193 103 E C 1.430 178.046 176.600 0.026 0.000 0.989 103 E CA 1.525 57.938 56.400 0.023 0.000 0.800 103 E CB 0.030 29.740 29.700 0.017 0.000 0.746 103 E HN 0.302 nan 8.360 nan 0.000 0.452 104 D N 0.742 121.158 120.400 0.026 0.000 2.104 104 D HA -0.177 4.479 4.640 0.027 0.000 0.194 104 D C 2.202 178.532 176.300 0.050 0.000 0.994 104 D CA 0.912 54.928 54.000 0.028 0.000 0.830 104 D CB -0.287 40.528 40.800 0.026 0.000 0.959 104 D HN 0.284 nan 8.370 nan 0.000 0.452 105 L N 0.636 121.904 121.223 0.074 0.000 2.017 105 L HA -0.185 4.172 4.340 0.027 0.000 0.208 105 L C 2.468 179.426 176.870 0.146 0.000 1.073 105 L CA 1.302 56.230 54.840 0.148 0.000 0.745 105 L CB -0.329 41.788 42.059 0.097 0.000 0.894 105 L HN -0.030 nan 8.230 nan 0.000 0.432 106 K N -0.430 120.008 120.400 0.064 0.000 2.057 106 K HA -0.258 4.079 4.320 0.027 0.000 0.207 106 K C 2.159 178.762 176.600 0.004 0.000 1.049 106 K CA 1.518 57.828 56.287 0.039 0.000 0.931 106 K CB -0.162 32.367 32.500 0.049 0.000 0.714 106 K HN 0.331 nan 8.250 nan 0.000 0.440 107 Q N 1.055 120.862 119.800 0.012 0.000 2.016 107 Q HA -0.143 4.213 4.340 0.027 0.000 0.200 107 Q C 2.164 178.134 176.000 -0.050 0.000 0.978 107 Q CA 1.330 57.128 55.803 -0.009 0.000 0.833 107 Q CB -0.042 28.697 28.738 0.002 0.000 0.895 107 Q HN 0.353 nan 8.270 nan 0.000 0.427 108 I N -0.217 120.323 120.570 -0.050 0.000 2.315 108 I HA -0.259 3.928 4.170 0.027 0.000 0.248 108 I C 1.451 177.403 176.117 -0.275 0.000 1.117 108 I CA 0.986 62.210 61.300 -0.126 0.000 1.404 108 I CB 0.034 37.966 38.000 -0.113 0.000 1.071 108 I HN 0.305 nan 8.210 nan 0.000 0.419 109 Y N -0.137 119.998 120.300 -0.274 0.000 2.293 109 Y HA -0.230 4.335 4.550 0.025 0.000 0.291 109 Y C 2.960 178.356 175.900 -0.839 0.000 1.137 109 Y CA 1.744 59.548 58.100 -0.493 0.000 1.202 109 Y CB -0.408 37.729 38.460 -0.538 0.000 0.990 109 Y HN 0.185 nan 8.280 nan 0.000 0.537 110 S N -0.620 114.735 115.700 -0.575 0.000 2.348 110 S HA -0.160 4.326 4.470 0.027 0.000 0.221 110 S C 2.103 176.622 174.600 -0.135 0.000 1.033 110 S CA 1.690 59.644 58.200 -0.410 0.000 1.010 110 S CB -0.685 62.472 63.200 -0.072 0.000 0.891 110 S HN 0.179 nan 8.310 nan 0.000 0.442 111 V N 2.313 122.168 119.914 -0.097 0.000 2.379 111 V HA -0.046 4.090 4.120 0.027 0.000 0.245 111 V C 2.027 178.095 176.094 -0.044 0.000 1.044 111 V CA 1.862 64.144 62.300 -0.029 0.000 1.036 111 V CB -0.823 30.985 31.823 -0.025 0.000 0.664 111 V HN 0.457 nan 8.190 nan 0.000 0.453 112 N N -0.810 117.814 118.700 -0.128 0.000 2.405 112 N HA 0.043 4.799 4.740 0.027 0.000 0.175 112 N C 1.257 176.696 175.510 -0.118 0.000 1.051 112 N CA 0.711 53.678 53.050 -0.139 0.000 0.899 112 N CB 0.782 39.127 38.487 -0.236 0.000 1.000 112 N HN 0.385 nan 8.380 nan 0.000 0.451 113 V N -0.684 119.167 119.914 -0.105 0.000 3.054 113 V HA 0.116 4.253 4.120 0.027 0.000 0.227 113 V C 1.451 177.712 176.094 0.280 0.000 1.252 113 V CA 0.202 62.549 62.300 0.078 0.000 1.279 113 V CB -0.371 31.555 31.823 0.173 0.000 1.118 113 V HN -0.075 nan 8.190 nan 0.000 0.504 114 F N 2.610 122.547 119.950 -0.021 0.000 2.126 114 F HA -0.190 4.352 4.527 0.026 0.000 0.299 114 F C 2.903 178.319 175.800 -0.641 0.000 1.096 114 F CA 1.545 59.331 58.000 -0.356 0.000 1.255 114 F CB -1.651 37.137 39.000 -0.353 0.000 0.997 114 F HN 0.357 nan 8.300 nan 0.000 0.479 115 S N 0.189 115.884 115.700 -0.009 0.000 2.387 115 S HA -0.166 4.321 4.470 0.027 0.000 0.230 115 S C 2.064 176.783 174.600 0.199 0.000 1.035 115 S CA 1.596 59.918 58.200 0.203 0.000 1.014 115 S CB -1.248 62.099 63.200 0.246 0.000 0.836 115 S HN 0.171 nan 8.310 nan 0.000 0.466 116 V N 0.491 120.458 119.914 0.088 0.000 2.548 116 V HA -0.022 4.114 4.120 0.027 0.000 0.249 116 V C 2.187 178.231 176.094 -0.084 0.000 1.055 116 V CA 1.511 63.815 62.300 0.007 0.000 1.065 116 V CB -1.144 30.645 31.823 -0.056 0.000 0.681 116 V HN 0.388 nan 8.190 nan 0.000 0.462 117 F N 0.018 119.869 119.950 -0.165 0.000 2.075 117 F HA -0.111 4.433 4.527 0.029 0.000 0.297 117 F C 2.200 177.950 175.800 -0.084 0.000 1.113 117 F CA 2.050 59.956 58.000 -0.156 0.000 1.218 117 F CB -0.656 38.198 39.000 -0.244 0.000 0.984 117 F HN 0.063 nan 8.300 nan 0.000 0.472 118 F N -0.383 119.647 119.950 0.135 0.000 2.095 118 F HA -0.203 4.342 4.527 0.030 0.000 0.298 118 F C 2.638 178.136 175.800 -0.504 0.000 1.104 118 F CA 0.592 58.551 58.000 -0.068 0.000 1.232 118 F CB -1.274 37.788 39.000 0.105 0.000 0.987 118 F HN 0.029 nan 8.300 nan 0.000 0.475 119 G N 0.850 109.282 108.800 -0.613 0.000 2.446 119 G HA2 -0.232 3.744 3.960 0.027 0.000 0.217 119 G HA3 -0.232 3.744 3.960 0.027 0.000 0.217 119 G C 1.601 176.185 174.900 -0.527 0.000 1.168 119 G CA 1.048 45.403 45.100 -1.242 0.000 0.771 119 G HN 0.321 nan 8.290 nan 0.000 0.551 120 I N 0.414 120.828 120.570 -0.259 0.000 2.163 120 I HA -0.252 3.934 4.170 0.027 0.000 0.243 120 I C 3.079 179.111 176.117 -0.141 0.000 1.085 120 I CA 1.374 62.583 61.300 -0.151 0.000 1.347 120 I CB -0.351 37.575 38.000 -0.124 0.000 1.044 120 I HN 0.272 nan 8.210 nan 0.000 0.408 121 Q N 0.642 120.379 119.800 -0.105 0.000 2.050 121 Q HA -0.202 4.154 4.340 0.027 0.000 0.202 121 Q C 2.487 178.391 176.000 -0.160 0.000 0.980 121 Q CA 1.850 57.611 55.803 -0.069 0.000 0.840 121 Q CB -0.352 28.399 28.738 0.022 0.000 0.898 121 Q HN 0.589 nan 8.270 nan 0.000 0.424 122 A N 1.142 123.810 122.820 -0.254 0.000 1.902 122 A HA -0.102 4.234 4.320 0.027 0.000 0.217 122 A C 2.312 179.637 177.584 -0.433 0.000 1.181 122 A CA 1.571 53.419 52.037 -0.315 0.000 0.623 122 A CB -0.791 17.996 19.000 -0.354 0.000 0.818 122 A HN 0.397 nan 8.150 nan 0.000 0.443 123 A N -0.754 121.789 122.820 -0.462 0.000 1.877 123 A HA -0.106 4.231 4.320 0.027 0.000 0.216 123 A C 2.494 179.503 177.584 -0.958 0.000 1.186 123 A CA 2.174 53.792 52.037 -0.699 0.000 0.620 123 A CB -1.049 17.723 19.000 -0.380 0.000 0.822 123 A HN 0.596 nan 8.150 nan 0.000 0.443 124 S N -0.507 114.941 115.700 -0.421 0.000 2.370 124 S HA -0.218 4.268 4.470 0.027 0.000 0.226 124 S C 2.252 176.769 174.600 -0.139 0.000 1.033 124 S CA 1.470 59.560 58.200 -0.184 0.000 1.011 124 S CB -0.398 62.798 63.200 -0.006 0.000 0.852 124 S HN 0.585 nan 8.310 nan 0.000 0.457 125 R N 0.916 121.310 120.500 -0.176 0.000 2.070 125 R HA -0.055 4.301 4.340 0.027 0.000 0.233 125 R C 2.436 178.654 176.300 -0.137 0.000 1.137 125 R CA 1.601 57.631 56.100 -0.118 0.000 0.945 125 R CB -0.906 29.311 30.300 -0.138 0.000 0.845 125 R HN 0.321 nan 8.270 nan 0.000 0.430 126 K N 0.924 121.147 120.400 -0.295 0.000 2.032 126 K HA -0.084 4.253 4.320 0.027 0.000 0.209 126 K C 2.046 178.622 176.600 -0.041 0.000 1.048 126 K CA 1.486 57.612 56.287 -0.268 0.000 0.927 126 K CB -0.562 31.592 32.500 -0.577 0.000 0.712 126 K HN 0.139 nan 8.250 nan 0.000 0.441 127 F N 0.962 120.910 119.950 -0.004 0.000 2.043 127 F HA -0.278 4.265 4.527 0.026 0.000 0.297 127 F C 2.065 177.927 175.800 0.103 0.000 1.121 127 F CA 1.053 59.075 58.000 0.037 0.000 1.199 127 F CB -0.340 38.532 39.000 -0.213 0.000 0.968 127 F HN 0.125 nan 8.300 nan 0.000 0.478 128 D N 0.105 120.687 120.400 0.303 0.000 2.123 128 D HA -0.206 4.450 4.640 0.027 0.000 0.196 128 D C 1.958 178.339 176.300 0.135 0.000 0.992 128 D CA 1.261 55.398 54.000 0.228 0.000 0.833 128 D CB -0.590 40.322 40.800 0.185 0.000 0.954 128 D HN 0.396 nan 8.370 nan 0.000 0.455 129 E N 0.223 120.476 120.200 0.088 0.000 2.085 129 E HA -0.134 4.232 4.350 0.027 0.000 0.194 129 E C 1.949 178.594 176.600 0.073 0.000 0.994 129 E CA 0.623 57.055 56.400 0.053 0.000 0.801 129 E CB -0.031 29.673 29.700 0.008 0.000 0.743 129 E HN 0.253 nan 8.360 nan 0.000 0.453 130 L N -0.568 120.722 121.223 0.112 0.000 2.554 130 L HA 0.143 4.499 4.340 0.027 0.000 0.226 130 L C 1.385 178.328 176.870 0.121 0.000 1.137 130 L CA 0.411 55.324 54.840 0.122 0.000 0.863 130 L CB 0.009 42.170 42.059 0.170 0.000 0.985 130 L HN 0.413 nan 8.230 nan 0.000 0.451 131 G N 1.176 110.055 108.800 0.132 0.000 2.176 131 G HA2 -0.239 3.737 3.960 0.027 0.000 0.252 131 G HA3 -0.239 3.737 3.960 0.027 0.000 0.252 131 G C 0.151 175.121 174.900 0.117 0.000 1.024 131 G CA 0.364 45.531 45.100 0.111 0.000 0.755 131 G HN 0.293 nan 8.290 nan 0.000 0.507 132 V N -4.292 115.723 119.914 0.169 0.000 3.103 132 V HA 0.882 5.018 4.120 0.027 0.000 0.318 132 V C 0.130 176.318 176.094 0.156 0.000 1.114 132 V CA -1.792 60.586 62.300 0.130 0.000 1.020 132 V CB 1.838 33.734 31.823 0.121 0.000 1.085 132 V HN 0.207 nan 8.190 nan 0.000 0.446 133 K N 1.515 121.942 120.400 0.045 0.000 2.213 133 K HA 0.680 5.016 4.320 0.027 0.000 0.270 133 K C 0.104 176.587 176.600 -0.196 0.000 1.002 133 K CA -0.021 56.296 56.287 0.050 0.000 0.868 133 K CB 1.705 34.186 32.500 -0.032 0.000 1.093 133 K HN 1.098 nan 8.250 nan 0.000 0.454 134 G N 2.081 110.554 108.800 -0.544 0.000 2.667 134 G HA2 0.463 4.439 3.960 0.027 0.000 0.310 134 G HA3 0.463 4.439 3.960 0.027 0.000 0.310 134 G C -1.038 173.444 174.900 -0.697 0.000 1.259 134 G CA -0.657 43.588 45.100 -1.425 0.000 1.019 134 G HN 0.398 nan 8.290 nan 0.000 0.496 135 K N 0.048 120.165 120.400 -0.472 0.000 2.463 135 K HA 0.466 4.803 4.320 0.027 0.000 0.255 135 K C -1.044 175.571 176.600 0.025 0.000 0.942 135 K CA -0.360 55.839 56.287 -0.146 0.000 0.814 135 K CB 2.429 34.858 32.500 -0.119 0.000 1.122 135 K HN 0.279 nan 8.250 nan 0.000 0.425 136 I N 4.758 125.371 120.570 0.072 0.000 2.378 136 I HA 0.399 4.585 4.170 0.027 0.000 0.291 136 I C -0.460 175.688 176.117 0.052 0.000 0.992 136 I CA -0.740 60.627 61.300 0.112 0.000 1.154 136 I CB 1.192 39.267 38.000 0.124 0.000 1.315 136 I HN 0.409 nan 8.210 nan 0.000 0.448 137 I N 6.386 126.995 120.570 0.065 0.000 2.410 137 I HA 0.337 4.524 4.170 0.027 0.000 0.286 137 I C -0.634 175.563 176.117 0.133 0.000 1.009 137 I CA -0.651 60.706 61.300 0.096 0.000 1.111 137 I CB 1.219 39.281 38.000 0.103 0.000 1.262 137 I HN 0.522 nan 8.210 nan 0.000 0.443 138 N N 4.379 123.104 118.700 0.041 0.000 2.466 138 N HA 0.547 5.303 4.740 0.027 0.000 0.294 138 N C -0.357 174.917 175.510 -0.394 0.000 1.129 138 N CA -0.595 52.410 53.050 -0.075 0.000 0.931 138 N CB 2.191 40.613 38.487 -0.109 0.000 1.193 138 N HN 0.610 nan 8.380 nan 0.000 0.500 139 A N 0.580 123.112 122.820 -0.480 0.000 2.343 139 A HA 0.617 4.953 4.320 0.027 0.000 0.305 139 A C 0.436 177.719 177.584 -0.503 0.000 1.308 139 A CA -0.386 51.117 52.037 -0.890 0.000 0.949 139 A CB -0.351 18.415 19.000 -0.391 0.000 1.148 139 A HN 0.755 nan 8.150 nan 0.000 0.545 140 A N 2.264 124.778 122.820 -0.510 0.000 3.516 140 A HA 0.948 5.285 4.320 0.027 0.000 0.164 140 A C 0.589 178.058 177.584 -0.192 0.000 1.887 140 A CA 0.187 52.052 52.037 -0.287 0.000 0.978 140 A CB 0.428 19.288 19.000 -0.233 0.000 1.863 140 A HN 2.019 nan 8.150 nan 0.000 0.697 141 S N -2.976 112.661 115.700 -0.105 0.000 2.686 141 S HA 0.238 4.724 4.470 0.027 0.000 0.273 141 S C 0.562 175.196 174.600 0.057 0.000 1.060 141 S CA 0.027 58.241 58.200 0.023 0.000 0.845 141 S CB -0.481 62.782 63.200 0.104 0.000 1.086 141 S HN 1.259 nan 8.310 nan 0.000 0.461 142 I N 0.974 121.632 120.570 0.147 0.000 2.454 142 I HA 0.115 4.301 4.170 0.027 0.000 0.254 142 I C 2.086 178.417 176.117 0.356 0.000 1.156 142 I CA 1.716 63.139 61.300 0.206 0.000 1.433 142 I CB -0.788 37.381 38.000 0.282 0.000 1.082 142 I HN 0.555 nan 8.210 nan 0.000 0.432 143 A N 1.165 124.255 122.820 0.451 0.000 2.216 143 A HA 0.299 4.635 4.320 0.027 0.000 0.214 143 A C 2.349 180.118 177.584 0.309 0.000 1.160 143 A CA 1.237 53.626 52.037 0.588 0.000 0.725 143 A CB -0.553 18.802 19.000 0.593 0.000 0.784 143 A HN 0.583 nan 8.150 nan 0.000 0.472 144 A N -0.954 121.849 122.820 -0.028 0.000 2.195 144 A HA 0.330 4.667 4.320 0.027 0.000 0.210 144 A C 1.596 178.518 177.584 -1.104 0.000 1.165 144 A CA 0.574 52.305 52.037 -0.510 0.000 0.806 144 A CB -0.030 18.751 19.000 -0.365 0.000 0.847 144 A HN 0.366 nan 8.150 nan 0.000 0.482 145 I N -1.258 119.050 120.570 -0.437 0.000 3.339 145 I HA 0.135 4.322 4.170 0.027 0.000 0.285 145 I C 0.825 176.943 176.117 0.003 0.000 1.201 145 I CA 0.863 61.982 61.300 -0.301 0.000 1.434 145 I CB -0.448 37.477 38.000 -0.125 0.000 1.152 145 I HN 0.418 nan 8.210 nan 0.000 0.443 146 Q N 0.982 120.851 119.800 0.116 0.000 2.263 146 Q HA 0.524 4.881 4.340 0.027 0.000 0.266 146 Q C -0.285 175.716 176.000 0.001 0.000 1.002 146 Q CA -0.466 55.375 55.803 0.062 0.000 0.790 146 Q CB 2.336 30.953 28.738 -0.201 0.000 1.272 146 Q HN 0.289 nan 8.270 nan 0.000 0.435 147 G N 2.580 111.424 108.800 0.073 0.000 2.441 147 G HA2 0.323 4.299 3.960 0.027 0.000 0.243 147 G HA3 0.323 4.299 3.960 0.027 0.000 0.243 147 G C -0.914 173.892 174.900 -0.157 0.000 1.281 147 G CA -0.051 45.067 45.100 0.030 0.000 0.854 147 G HN 0.467 nan 8.290 nan 0.000 0.560 148 F N 1.819 121.862 119.950 0.155 0.000 2.469 148 F HA 0.415 4.962 4.527 0.033 0.000 0.332 148 F C -1.786 174.085 175.800 0.117 0.000 1.103 148 F CA -2.081 56.009 58.000 0.150 0.000 0.979 148 F CB 2.400 41.530 39.000 0.217 0.000 1.137 148 F HN 0.242 nan 8.300 nan 0.000 0.463 149 P HA 0.330 nan 4.420 nan 0.000 0.272 149 P C 0.572 177.989 177.300 0.195 0.000 1.223 149 P CA 0.092 63.293 63.100 0.168 0.000 0.784 149 P CB 0.693 32.467 31.700 0.124 0.000 0.923 150 I N -1.836 118.812 120.570 0.128 0.000 4.023 150 I HA -0.297 3.889 4.170 0.027 0.000 0.143 150 I C 0.096 176.257 176.117 0.073 0.000 0.902 150 I CA 0.980 62.337 61.300 0.095 0.000 1.254 150 I CB -1.241 36.824 38.000 0.108 0.000 1.332 150 I HN 0.241 nan 8.210 nan 0.000 0.205 151 L N 1.025 122.324 121.223 0.126 0.000 3.186 151 L HA 0.263 4.620 4.340 0.027 0.000 0.292 151 L C 1.552 178.537 176.870 0.192 0.000 1.303 151 L CA 0.889 55.801 54.840 0.120 0.000 0.940 151 L CB 0.795 42.908 42.059 0.091 0.000 1.358 151 L HN 0.271 nan 8.230 nan 0.000 0.581 152 S N -0.507 115.274 115.700 0.134 0.000 2.356 152 S HA -0.176 4.310 4.470 0.027 0.000 0.223 152 S C 2.158 176.821 174.600 0.104 0.000 1.032 152 S CA 1.005 59.270 58.200 0.110 0.000 1.005 152 S CB -0.200 63.041 63.200 0.068 0.000 0.867 152 S HN 0.380 nan 8.310 nan 0.000 0.449 153 A N 0.988 123.868 122.820 0.099 0.000 1.877 153 A HA -0.043 4.293 4.320 0.027 0.000 0.216 153 A C 2.103 179.712 177.584 0.041 0.000 1.186 153 A CA 1.648 53.737 52.037 0.086 0.000 0.620 153 A CB -1.410 17.635 19.000 0.076 0.000 0.822 153 A HN 0.670 nan 8.150 nan 0.000 0.443 154 Y N 1.456 121.729 120.300 -0.045 0.000 2.097 154 Y HA -0.237 4.330 4.550 0.028 0.000 0.282 154 Y C 2.762 178.658 175.900 -0.006 0.000 1.152 154 Y CA 1.935 59.995 58.100 -0.066 0.000 1.136 154 Y CB -0.524 37.902 38.460 -0.058 0.000 0.975 154 Y HN 0.307 nan 8.280 nan 0.000 0.498 155 S N -0.492 115.300 115.700 0.153 0.000 2.359 155 S HA -0.266 4.221 4.470 0.027 0.000 0.224 155 S C 2.060 176.733 174.600 0.122 0.000 1.035 155 S CA 2.168 60.473 58.200 0.174 0.000 1.018 155 S CB -1.087 62.279 63.200 0.277 0.000 0.876 155 S HN 0.797 nan 8.310 nan 0.000 0.448 156 T N 1.026 115.605 114.554 0.042 0.000 2.833 156 T HA -0.156 4.210 4.350 0.027 0.000 0.269 156 T C 2.056 176.778 174.700 0.036 0.000 1.054 156 T CA 1.860 64.000 62.100 0.066 0.000 1.135 156 T CB -1.241 67.715 68.868 0.145 0.000 0.869 156 T HN 0.613 nan 8.240 nan 0.000 0.466 157 T N 0.071 114.473 114.554 -0.254 0.000 2.821 157 T HA 0.020 4.386 4.350 0.027 0.000 0.267 157 T C 1.995 176.556 174.700 -0.231 0.000 1.046 157 T CA 0.565 62.399 62.100 -0.443 0.000 1.139 157 T CB -0.287 68.177 68.868 -0.673 0.000 0.871 157 T HN 0.171 nan 8.240 nan 0.000 0.454 158 K N 0.480 120.730 120.400 -0.251 0.000 2.148 158 K HA 0.143 4.479 4.320 0.027 0.000 0.204 158 K C 1.846 178.400 176.600 -0.077 0.000 1.050 158 K CA 0.691 56.848 56.287 -0.215 0.000 0.942 158 K CB -0.775 31.545 32.500 -0.300 0.000 0.724 158 K HN 0.432 nan 8.250 nan 0.000 0.446 159 F N 1.324 121.216 119.950 -0.098 0.000 2.186 159 F HA -0.129 4.411 4.527 0.021 0.000 0.299 159 F C 2.366 178.154 175.800 -0.019 0.000 1.090 159 F CA 1.140 59.118 58.000 -0.038 0.000 1.307 159 F CB -0.540 38.458 39.000 -0.004 0.000 1.019 159 F HN 0.002 nan 8.300 nan 0.000 0.489 160 A N -0.404 122.527 122.820 0.184 0.000 1.902 160 A HA -0.129 4.208 4.320 0.027 0.000 0.217 160 A C 2.346 179.959 177.584 0.048 0.000 1.181 160 A CA 1.824 53.955 52.037 0.156 0.000 0.623 160 A CB -1.211 17.931 19.000 0.236 0.000 0.818 160 A HN 0.163 nan 8.150 nan 0.000 0.443 161 V N 0.128 120.025 119.914 -0.029 0.000 2.407 161 V HA -0.255 3.881 4.120 0.027 0.000 0.248 161 V C 2.633 178.657 176.094 -0.115 0.000 1.055 161 V CA 2.247 64.488 62.300 -0.098 0.000 1.049 161 V CB -0.835 30.901 31.823 -0.144 0.000 0.662 161 V HN 0.682 nan 8.190 nan 0.000 0.455 162 R N 0.345 120.775 120.500 -0.117 0.000 2.073 162 R HA -0.140 4.217 4.340 0.027 0.000 0.234 162 R C 2.355 178.604 176.300 -0.085 0.000 1.134 162 R CA 1.921 57.940 56.100 -0.135 0.000 0.952 162 R CB -0.768 29.402 30.300 -0.215 0.000 0.850 162 R HN 0.512 nan 8.270 nan 0.000 0.433 163 G N 1.213 109.991 108.800 -0.037 0.000 2.408 163 G HA2 -0.252 3.724 3.960 0.027 0.000 0.217 163 G HA3 -0.252 3.724 3.960 0.027 0.000 0.217 163 G C 1.320 176.193 174.900 -0.045 0.000 1.150 163 G CA 0.605 45.700 45.100 -0.009 0.000 0.776 163 G HN 0.318 nan 8.290 nan 0.000 0.542 164 L N 1.119 122.288 121.223 -0.090 0.000 2.046 164 L HA -0.016 4.341 4.340 0.027 0.000 0.208 164 L C 2.846 179.609 176.870 -0.179 0.000 1.077 164 L CA 2.506 57.221 54.840 -0.208 0.000 0.747 164 L CB -0.996 40.843 42.059 -0.366 0.000 0.896 164 L HN 0.174 nan 8.230 nan 0.000 0.432 165 T N -0.694 113.778 114.554 -0.137 0.000 2.746 165 T HA -0.215 4.151 4.350 0.027 0.000 0.267 165 T C 1.803 176.457 174.700 -0.077 0.000 1.039 165 T CA 1.818 63.855 62.100 -0.105 0.000 1.142 165 T CB -0.151 68.661 68.868 -0.094 0.000 0.866 165 T HN 0.504 nan 8.240 nan 0.000 0.444 166 Q N 0.571 120.331 119.800 -0.066 0.000 2.016 166 Q HA 0.032 4.388 4.340 0.027 0.000 0.200 166 Q C 2.822 178.798 176.000 -0.040 0.000 0.978 166 Q CA 1.369 57.145 55.803 -0.046 0.000 0.833 166 Q CB -0.350 28.368 28.738 -0.033 0.000 0.895 166 Q HN 0.534 nan 8.270 nan 0.000 0.427 167 A N 1.313 124.108 122.820 -0.041 0.000 1.883 167 A HA -0.188 4.148 4.320 0.027 0.000 0.217 167 A C 2.324 179.888 177.584 -0.033 0.000 1.186 167 A CA 1.852 53.872 52.037 -0.027 0.000 0.624 167 A CB -0.969 18.021 19.000 -0.017 0.000 0.822 167 A HN 0.414 nan 8.150 nan 0.000 0.444 168 A N -0.290 122.490 122.820 -0.065 0.000 1.902 168 A HA 0.170 4.506 4.320 0.027 0.000 0.217 168 A C 2.516 180.088 177.584 -0.020 0.000 1.181 168 A CA 2.111 54.117 52.037 -0.053 0.000 0.623 168 A CB -1.048 17.893 19.000 -0.098 0.000 0.818 168 A HN 1.111 nan 8.150 nan 0.000 0.443 169 A N -0.544 122.258 122.820 -0.029 0.000 1.908 169 A HA -0.253 4.083 4.320 0.027 0.000 0.218 169 A C 2.131 179.703 177.584 -0.019 0.000 1.181 169 A CA 1.809 53.833 52.037 -0.021 0.000 0.627 169 A CB -0.609 18.369 19.000 -0.037 0.000 0.818 169 A HN 0.669 nan 8.150 nan 0.000 0.445 170 Q N -0.957 118.830 119.800 -0.021 0.000 2.119 170 Q HA -0.151 4.206 4.340 0.027 0.000 0.201 170 Q C 2.030 178.026 176.000 -0.006 0.000 0.972 170 Q CA 1.446 57.239 55.803 -0.018 0.000 0.847 170 Q CB -0.131 28.598 28.738 -0.015 0.000 0.903 170 Q HN 0.765 nan 8.270 nan 0.000 0.433 171 E N 0.330 120.532 120.200 0.003 0.000 2.152 171 E HA -0.090 4.276 4.350 0.027 0.000 0.192 171 E C 1.613 178.229 176.600 0.028 0.000 0.983 171 E CA 0.642 57.051 56.400 0.016 0.000 0.818 171 E CB 0.201 29.916 29.700 0.024 0.000 0.758 171 E HN 0.311 nan 8.360 nan 0.000 0.467 172 L N -0.250 120.997 121.223 0.041 0.000 2.567 172 L HA 0.168 4.524 4.340 0.027 0.000 0.225 172 L C 2.280 179.160 176.870 0.017 0.000 1.119 172 L CA 0.013 54.900 54.840 0.078 0.000 0.871 172 L CB -0.063 42.098 42.059 0.169 0.000 1.036 172 L HN 0.078 nan 8.230 nan 0.000 0.459 173 A N 1.835 124.650 122.820 -0.009 0.000 1.892 173 A HA -0.145 4.191 4.320 0.027 0.000 0.218 173 A C 0.103 177.647 177.584 -0.066 0.000 1.188 173 A CA 1.783 53.794 52.037 -0.042 0.000 0.631 173 A CB -1.804 17.169 19.000 -0.044 0.000 0.822 173 A HN 0.299 nan 8.150 nan 0.000 0.447 174 P HA -0.163 nan 4.420 nan 0.000 0.221 174 P C 0.603 177.846 177.300 -0.095 0.000 1.145 174 P CA 1.427 64.494 63.100 -0.054 0.000 0.795 174 P CB -0.143 31.540 31.700 -0.030 0.000 0.775 175 K N -1.369 118.937 120.400 -0.157 0.000 2.444 175 K HA 0.248 4.584 4.320 0.027 0.000 0.193 175 K C 1.365 177.686 176.600 -0.466 0.000 1.024 175 K CA 0.603 56.712 56.287 -0.298 0.000 1.077 175 K CB -0.209 32.071 32.500 -0.366 0.000 0.833 175 K HN 0.135 nan 8.250 nan 0.000 0.517 176 G N 1.533 110.150 108.800 -0.306 0.000 2.176 176 G HA2 -0.264 3.713 3.960 0.027 0.000 0.253 176 G HA3 -0.264 3.713 3.960 0.027 0.000 0.253 176 G C -0.401 174.383 174.900 -0.194 0.000 0.979 176 G CA -0.058 44.907 45.100 -0.225 0.000 0.641 176 G HN 0.511 nan 8.290 nan 0.000 0.530 177 H N 0.792 119.834 119.070 -0.047 0.000 2.481 177 H HA 0.590 5.162 4.556 0.026 0.000 0.339 177 H C 0.702 175.994 175.328 -0.059 0.000 1.131 177 H CA 0.205 56.206 56.048 -0.077 0.000 1.301 177 H CB 1.290 31.058 29.762 0.009 0.000 1.476 177 H HN 0.343 nan 8.280 nan 0.000 0.529 178 T N -0.464 114.120 114.554 0.050 0.000 2.885 178 T HA 0.607 4.973 4.350 0.027 0.000 0.285 178 T C -0.701 174.005 174.700 0.010 0.000 1.019 178 T CA -0.933 61.166 62.100 -0.001 0.000 1.010 178 T CB 1.346 70.185 68.868 -0.048 0.000 1.022 178 T HN 0.300 nan 8.240 nan 0.000 0.466 179 V N 3.228 123.139 119.914 -0.005 0.000 2.482 179 V HA 0.576 4.713 4.120 0.027 0.000 0.295 179 V C -0.798 175.283 176.094 -0.023 0.000 1.026 179 V CA -0.855 61.441 62.300 -0.006 0.000 0.856 179 V CB 1.285 33.100 31.823 -0.013 0.000 1.001 179 V HN 0.949 nan 8.190 nan 0.000 0.424 180 N N 2.132 120.824 118.700 -0.014 0.000 2.629 180 N HA 0.911 5.667 4.740 0.027 0.000 0.279 180 N C -0.717 174.798 175.510 0.008 0.000 1.344 180 N CA -0.421 52.624 53.050 -0.007 0.000 0.789 180 N CB 2.711 41.198 38.487 0.000 0.000 1.508 180 N HN 0.804 nan 8.380 nan 0.000 0.516 181 A N 0.051 122.878 122.820 0.011 0.000 2.556 181 A HA 0.683 5.019 4.320 0.027 0.000 0.294 181 A C -1.816 175.802 177.584 0.057 0.000 1.091 181 A CA -0.686 51.339 52.037 -0.020 0.000 0.704 181 A CB 0.935 19.859 19.000 -0.128 0.000 1.300 181 A HN 0.625 nan 8.150 nan 0.000 0.406 182 Y N -1.077 119.222 120.300 -0.002 0.000 2.409 182 Y HA 0.783 5.350 4.550 0.028 0.000 0.339 182 Y C 0.045 175.949 175.900 0.007 0.000 1.033 182 Y CA -1.004 57.103 58.100 0.012 0.000 1.094 182 Y CB 1.850 40.323 38.460 0.022 0.000 1.210 182 Y HN 0.817 nan 8.280 nan 0.000 0.456 183 A N 5.454 128.328 122.820 0.091 0.000 2.664 183 A HA 0.550 4.886 4.320 0.027 0.000 0.338 183 A C -2.906 174.735 177.584 0.096 0.000 1.280 183 A CA -1.845 50.208 52.037 0.027 0.000 0.809 183 A CB 0.039 19.030 19.000 -0.015 0.000 1.114 183 A HN 0.589 nan 8.150 nan 0.000 0.479 184 P HA 0.317 nan 4.420 nan 0.000 0.276 184 P C 0.752 178.119 177.300 0.112 0.000 1.261 184 P CA 0.184 63.370 63.100 0.144 0.000 0.800 184 P CB 1.293 33.111 31.700 0.196 0.000 1.066 185 G N 0.446 109.296 108.800 0.082 0.000 2.992 185 G HA2 0.281 4.258 3.960 0.027 0.000 0.195 185 G HA3 0.281 4.258 3.960 0.027 0.000 0.195 185 G C -0.185 174.754 174.900 0.064 0.000 2.032 185 G CA -0.095 45.041 45.100 0.059 0.000 0.831 185 G HN 0.413 nan 8.290 nan 0.000 0.647 186 I N 2.012 122.553 120.570 -0.048 0.000 2.359 186 I HA 0.393 4.579 4.170 0.027 0.000 0.284 186 I C -0.628 175.434 176.117 -0.092 0.000 1.018 186 I CA -0.685 60.490 61.300 -0.208 0.000 1.173 186 I CB 0.774 38.393 38.000 -0.635 0.000 1.326 186 I HN -0.132 nan 8.210 nan 0.000 0.462 187 V N 4.527 124.517 119.914 0.127 0.000 2.417 187 V HA 0.507 4.644 4.120 0.027 0.000 0.291 187 V C 0.980 177.242 176.094 0.280 0.000 1.024 187 V CA -0.826 61.586 62.300 0.187 0.000 0.861 187 V CB 1.698 33.624 31.823 0.172 0.000 0.985 187 V HN 0.869 nan 8.190 nan 0.000 0.436 188 G N 3.415 112.347 108.800 0.219 0.000 2.690 188 G HA2 0.436 4.412 3.960 0.027 0.000 0.294 188 G HA3 0.436 4.412 3.960 0.027 0.000 0.294 188 G C 0.375 175.264 174.900 -0.018 0.000 0.793 188 G CA 0.501 45.582 45.100 -0.032 0.000 1.818 188 G HN 0.872 nan 8.290 nan 0.000 0.515 189 T N -1.554 113.033 114.554 0.054 0.000 2.773 189 T HA 0.599 4.966 4.350 0.027 0.000 0.278 189 T C 1.650 176.356 174.700 0.012 0.000 1.011 189 T CA 0.122 62.243 62.100 0.034 0.000 1.014 189 T CB 1.492 70.404 68.868 0.073 0.000 1.293 189 T HN 0.249 nan 8.240 nan 0.000 0.554 190 G N -0.118 108.680 108.800 -0.003 0.000 2.448 190 G HA2 -0.139 3.837 3.960 0.027 0.000 0.219 190 G HA3 -0.139 3.837 3.960 0.027 0.000 0.219 190 G C 1.353 176.230 174.900 -0.038 0.000 1.127 190 G CA 0.981 46.066 45.100 -0.025 0.000 0.766 190 G HN 0.769 nan 8.290 nan 0.000 0.552 191 M N -1.314 118.270 119.600 -0.027 0.000 2.175 191 M HA 0.056 4.553 4.480 0.027 0.000 0.264 191 M C 2.236 178.425 176.300 -0.185 0.000 1.063 191 M CA 1.264 56.501 55.300 -0.104 0.000 1.119 191 M CB -0.062 32.485 32.600 -0.089 0.000 1.377 191 M HN 0.346 nan 8.290 nan 0.000 0.415 192 W N 1.158 122.401 121.300 -0.096 0.000 2.584 192 W HA -0.021 4.653 4.660 0.023 0.000 0.264 192 W C 1.970 178.408 176.519 -0.134 0.000 1.264 192 W CA 0.894 58.187 57.345 -0.085 0.000 1.306 192 W CB 0.206 29.697 29.460 0.052 0.000 1.110 192 W HN 0.304 nan 8.180 nan 0.000 0.606 193 E N -0.319 119.896 120.200 0.025 0.000 2.077 193 E HA -0.310 4.056 4.350 0.027 0.000 0.193 193 E C 1.968 178.529 176.600 -0.065 0.000 0.989 193 E CA 1.269 57.650 56.400 -0.032 0.000 0.800 193 E CB -0.420 29.244 29.700 -0.060 0.000 0.746 193 E HN 0.381 nan 8.360 nan 0.000 0.452 194 Q N 0.893 120.621 119.800 -0.120 0.000 2.119 194 Q HA -0.159 4.198 4.340 0.027 0.000 0.201 194 Q C 2.212 178.065 176.000 -0.244 0.000 0.972 194 Q CA 1.004 56.711 55.803 -0.159 0.000 0.847 194 Q CB 0.032 28.671 28.738 -0.165 0.000 0.903 194 Q HN 0.305 nan 8.270 nan 0.000 0.433 195 I N 1.273 121.591 120.570 -0.419 0.000 2.202 195 I HA -0.258 3.929 4.170 0.027 0.000 0.242 195 I C 2.443 178.296 176.117 -0.440 0.000 1.091 195 I CA 1.459 62.366 61.300 -0.655 0.000 1.368 195 I CB -0.503 36.636 38.000 -1.436 0.000 1.058 195 I HN 0.367 nan 8.210 nan 0.000 0.410 196 D N 1.407 121.691 120.400 -0.193 0.000 2.123 196 D HA -0.204 4.452 4.640 0.027 0.000 0.196 196 D C 2.161 178.464 176.300 0.006 0.000 0.992 196 D CA 1.695 55.749 54.000 0.090 0.000 0.833 196 D CB 0.264 41.243 40.800 0.298 0.000 0.954 196 D HN 0.330 nan 8.370 nan 0.000 0.455 197 A N 0.989 123.788 122.820 -0.036 0.000 1.902 197 A HA -0.159 4.177 4.320 0.027 0.000 0.217 197 A C 2.142 179.696 177.584 -0.049 0.000 1.181 197 A CA 1.279 53.295 52.037 -0.035 0.000 0.623 197 A CB -0.361 18.611 19.000 -0.047 0.000 0.818 197 A HN 0.169 nan 8.150 nan 0.000 0.443 198 E N -0.481 119.665 120.200 -0.090 0.000 2.152 198 E HA -0.085 4.282 4.350 0.027 0.000 0.192 198 E C 1.900 178.463 176.600 -0.062 0.000 0.983 198 E CA 0.543 56.893 56.400 -0.084 0.000 0.818 198 E CB -0.354 29.274 29.700 -0.121 0.000 0.758 198 E HN 0.419 nan 8.360 nan 0.000 0.467 199 L N 0.919 122.098 121.223 -0.073 0.000 2.056 199 L HA -0.088 4.268 4.340 0.027 0.000 0.207 199 L C 2.478 179.361 176.870 0.022 0.000 1.078 199 L CA 1.372 56.199 54.840 -0.021 0.000 0.749 199 L CB -1.281 40.767 42.059 -0.020 0.000 0.901 199 L HN 0.035 nan 8.230 nan 0.000 0.433 200 S N -0.682 115.031 115.700 0.022 0.000 2.370 200 S HA -0.245 4.242 4.470 0.027 0.000 0.226 200 S C 2.036 176.648 174.600 0.020 0.000 1.033 200 S CA 1.459 59.679 58.200 0.032 0.000 1.011 200 S CB -0.064 63.153 63.200 0.029 0.000 0.852 200 S HN 0.422 nan 8.310 nan 0.000 0.457 201 K N 0.170 120.573 120.400 0.005 0.000 2.152 201 K HA -0.033 4.303 4.320 0.027 0.000 0.206 201 K C 1.954 178.560 176.600 0.010 0.000 1.048 201 K CA 1.548 57.837 56.287 0.003 0.000 0.933 201 K CB -0.251 32.244 32.500 -0.008 0.000 0.721 201 K HN 0.470 nan 8.250 nan 0.000 0.447 202 I N 1.479 122.057 120.570 0.014 0.000 2.339 202 I HA -0.216 3.971 4.170 0.027 0.000 0.245 202 I C 1.732 177.868 176.117 0.033 0.000 1.096 202 I CA 1.142 62.455 61.300 0.022 0.000 1.408 202 I CB -0.155 37.861 38.000 0.025 0.000 1.092 202 I HN 0.295 nan 8.210 nan 0.000 0.423 203 N N 0.126 118.852 118.700 0.044 0.000 2.203 203 N HA 0.109 4.865 4.740 0.027 0.000 0.207 203 N C 1.391 176.927 175.510 0.044 0.000 1.130 203 N CA 0.656 53.736 53.050 0.050 0.000 0.861 203 N CB 1.029 39.558 38.487 0.071 0.000 1.005 203 N HN 0.315 nan 8.380 nan 0.000 0.507 204 G N 1.457 110.279 108.800 0.036 0.000 2.196 204 G HA2 -0.355 3.622 3.960 0.027 0.000 0.268 204 G HA3 -0.355 3.622 3.960 0.027 0.000 0.268 204 G C -0.055 174.867 174.900 0.037 0.000 0.975 204 G CA 0.386 45.505 45.100 0.032 0.000 0.648 204 G HN 0.429 nan 8.290 nan 0.000 0.538 205 K N 1.552 121.982 120.400 0.049 0.000 2.355 205 K HA 0.313 4.650 4.320 0.027 0.000 0.270 205 K C -1.751 174.879 176.600 0.050 0.000 1.003 205 K CA -0.962 55.357 56.287 0.055 0.000 0.957 205 K CB 0.592 33.138 32.500 0.076 0.000 0.939 205 K HN 0.173 nan 8.250 nan 0.000 0.482 206 P HA 0.001 nan 4.420 nan 0.000 0.271 206 P C -0.045 177.284 177.300 0.048 0.000 1.233 206 P CA -0.281 62.842 63.100 0.039 0.000 0.789 206 P CB 0.425 32.145 31.700 0.033 0.000 0.951 207 I N 0.646 121.238 120.570 0.037 0.000 2.775 207 I HA -0.000 4.186 4.170 0.027 0.000 0.290 207 I C 1.951 178.099 176.117 0.052 0.000 1.203 207 I CA 1.725 63.049 61.300 0.039 0.000 1.433 207 I CB -0.959 37.051 38.000 0.018 0.000 1.354 207 I HN 0.885 nan 8.210 nan 0.000 0.579 208 G N 5.221 114.068 108.800 0.080 0.000 2.268 208 G HA2 -0.322 3.655 3.960 0.027 0.000 0.240 208 G HA3 -0.322 3.655 3.960 0.027 0.000 0.240 208 G C 1.064 176.057 174.900 0.156 0.000 1.010 208 G CA 0.511 45.674 45.100 0.105 0.000 0.618 208 G HN 0.557 nan 8.290 nan 0.000 0.516 209 E N 1.232 121.507 120.200 0.125 0.000 2.152 209 E HA 0.033 4.399 4.350 0.027 0.000 0.192 209 E C 2.201 178.895 176.600 0.156 0.000 0.983 209 E CA 1.627 58.098 56.400 0.119 0.000 0.818 209 E CB -0.364 29.390 29.700 0.090 0.000 0.758 209 E HN 0.528 nan 8.360 nan 0.000 0.467 210 N N -0.392 118.430 118.700 0.203 0.000 2.188 210 N HA -0.141 4.615 4.740 0.027 0.000 0.184 210 N C 1.628 177.296 175.510 0.265 0.000 1.018 210 N CA 1.031 54.250 53.050 0.281 0.000 0.858 210 N CB -0.351 38.291 38.487 0.260 0.000 0.989 210 N HN 0.221 nan 8.380 nan 0.000 0.426 211 F N 2.501 122.479 119.950 0.047 0.000 2.102 211 F HA -0.126 4.419 4.527 0.029 0.000 0.298 211 F C 2.239 177.884 175.800 -0.258 0.000 1.105 211 F CA 1.466 59.267 58.000 -0.332 0.000 1.239 211 F CB -0.076 38.808 39.000 -0.193 0.000 0.991 211 F HN -0.129 nan 8.300 nan 0.000 0.474 212 K N -0.261 120.126 120.400 -0.022 0.000 2.057 212 K HA -0.241 4.096 4.320 0.027 0.000 0.207 212 K C 2.059 178.594 176.600 -0.109 0.000 1.049 212 K CA 1.708 57.942 56.287 -0.089 0.000 0.931 212 K CB -0.326 32.194 32.500 0.035 0.000 0.714 212 K HN 0.201 nan 8.250 nan 0.000 0.440 213 E N 0.457 120.660 120.200 0.005 0.000 2.031 213 E HA -0.188 4.178 4.350 0.027 0.000 0.193 213 E C 1.658 178.252 176.600 -0.010 0.000 0.994 213 E CA 1.540 57.957 56.400 0.029 0.000 0.800 213 E CB -0.298 29.471 29.700 0.115 0.000 0.752 213 E HN 0.279 nan 8.360 nan 0.000 0.447 214 Y N 0.103 120.294 120.300 -0.183 0.000 2.403 214 Y HA -0.050 4.515 4.550 0.026 0.000 0.291 214 Y C 2.393 178.095 175.900 -0.330 0.000 1.143 214 Y CA 1.420 59.395 58.100 -0.208 0.000 1.257 214 Y CB -0.007 38.318 38.460 -0.224 0.000 0.984 214 Y HN 0.032 nan 8.280 nan 0.000 0.550 215 S N -1.392 114.112 115.700 -0.326 0.000 2.524 215 S HA -0.076 4.410 4.470 0.027 0.000 0.216 215 S C 2.065 176.540 174.600 -0.209 0.000 0.987 215 S CA 0.625 58.598 58.200 -0.378 0.000 0.909 215 S CB -0.247 62.571 63.200 -0.638 0.000 0.781 215 S HN 0.573 nan 8.310 nan 0.000 0.521 216 S N 2.193 117.804 115.700 -0.149 0.000 2.440 216 S HA -0.103 4.384 4.470 0.027 0.000 0.238 216 S C 1.545 176.107 174.600 -0.063 0.000 1.010 216 S CA 1.244 59.390 58.200 -0.090 0.000 0.972 216 S CB -0.485 62.678 63.200 -0.063 0.000 0.774 216 S HN 0.531 nan 8.310 nan 0.000 0.501 217 S N 0.226 115.890 115.700 -0.061 0.000 2.568 217 S HA 0.414 4.900 4.470 0.027 0.000 0.232 217 S C 0.287 174.879 174.600 -0.013 0.000 0.975 217 S CA -0.757 57.427 58.200 -0.026 0.000 0.949 217 S CB -0.654 62.538 63.200 -0.013 0.000 0.829 217 S HN 0.499 nan 8.310 nan 0.000 0.479 218 I N 2.458 123.004 120.570 -0.040 0.000 2.587 218 I HA 0.129 4.316 4.170 0.027 0.000 0.284 218 I C 1.759 177.876 176.117 0.000 0.000 1.134 218 I CA -0.252 61.031 61.300 -0.029 0.000 1.410 218 I CB 0.690 38.650 38.000 -0.066 0.000 1.392 218 I HN 0.305 nan 8.210 nan 0.000 0.545 219 A N 7.507 130.349 122.820 0.038 0.000 1.917 219 A HA -0.159 4.177 4.320 0.027 0.000 0.219 219 A C 1.913 179.515 177.584 0.030 0.000 1.182 219 A CA 1.527 53.598 52.037 0.056 0.000 0.633 219 A CB -0.542 18.529 19.000 0.118 0.000 0.819 219 A HN 0.795 nan 8.150 nan 0.000 0.448 220 L N -0.792 120.443 121.223 0.021 0.000 2.622 220 L HA 0.082 4.438 4.340 0.027 0.000 0.233 220 L C 1.641 178.510 176.870 -0.002 0.000 1.156 220 L CA 0.450 55.296 54.840 0.010 0.000 0.866 220 L CB -0.691 41.374 42.059 0.009 0.000 0.980 220 L HN 0.650 nan 8.230 nan 0.000 0.448 221 G N 1.469 110.263 108.800 -0.010 0.000 2.198 221 G HA2 -0.326 3.651 3.960 0.027 0.000 0.260 221 G HA3 -0.326 3.651 3.960 0.027 0.000 0.260 221 G C 0.249 175.132 174.900 -0.029 0.000 1.025 221 G CA 0.663 45.751 45.100 -0.019 0.000 0.769 221 G HN 0.530 nan 8.290 nan 0.000 0.507 222 R N -0.205 120.272 120.500 -0.038 0.000 2.594 222 R HA 0.557 4.914 4.340 0.027 0.000 0.265 222 R C -2.753 173.508 176.300 -0.065 0.000 1.070 222 R CA -1.398 54.678 56.100 -0.040 0.000 0.909 222 R CB 2.167 32.457 30.300 -0.016 0.000 1.243 222 R HN 0.055 nan 8.270 nan 0.000 0.455 223 P HA 0.055 nan 4.420 nan 0.000 0.273 223 P C -0.719 176.568 177.300 -0.022 0.000 1.250 223 P CA -0.330 62.693 63.100 -0.127 0.000 0.793 223 P CB 1.135 32.754 31.700 -0.134 0.000 1.011 224 S N -0.744 114.953 115.700 -0.005 0.000 2.654 224 S HA 0.528 5.014 4.470 0.027 0.000 0.283 224 S C -0.219 174.421 174.600 0.067 0.000 1.180 224 S CA -0.672 57.547 58.200 0.031 0.000 1.021 224 S CB 0.256 63.473 63.200 0.030 0.000 1.018 224 S HN 0.366 nan 8.310 nan 0.000 0.532 225 V N 1.859 121.802 119.914 0.049 0.000 2.960 225 V HA 0.605 4.741 4.120 0.027 0.000 0.315 225 V C -2.318 173.799 176.094 0.038 0.000 1.087 225 V CA -2.176 60.151 62.300 0.045 0.000 0.982 225 V CB 0.909 32.750 31.823 0.029 0.000 1.039 225 V HN 0.603 nan 8.190 nan 0.000 0.437 226 P HA -0.220 nan 4.420 nan 0.000 0.218 226 P C 1.557 178.859 177.300 0.004 0.000 1.154 226 P CA 2.119 65.233 63.100 0.025 0.000 0.872 226 P CB 0.244 31.956 31.700 0.020 0.000 0.790 227 E N -0.482 119.721 120.200 0.005 0.000 2.130 227 E HA -0.253 4.113 4.350 0.027 0.000 0.196 227 E C 1.389 177.987 176.600 -0.003 0.000 0.998 227 E CA 1.415 57.814 56.400 -0.001 0.000 0.806 227 E CB -0.367 29.335 29.700 0.004 0.000 0.738 227 E HN 0.217 nan 8.360 nan 0.000 0.459 228 D N -0.039 120.365 120.400 0.006 0.000 2.097 228 D HA -0.145 4.511 4.640 0.027 0.000 0.195 228 D C 2.087 178.389 176.300 0.003 0.000 0.989 228 D CA 1.206 55.211 54.000 0.008 0.000 0.827 228 D CB -0.191 40.620 40.800 0.018 0.000 0.966 228 D HN 0.156 nan 8.370 nan 0.000 0.456 229 V N 1.637 121.551 119.914 -0.001 0.000 2.358 229 V HA -0.177 3.960 4.120 0.027 0.000 0.246 229 V C 2.602 178.630 176.094 -0.109 0.000 1.047 229 V CA 1.546 63.828 62.300 -0.029 0.000 1.035 229 V CB -0.847 30.969 31.823 -0.011 0.000 0.658 229 V HN 0.157 nan 8.190 nan 0.000 0.452 230 A N 0.848 123.611 122.820 -0.095 0.000 1.986 230 A HA -0.154 4.182 4.320 0.027 0.000 0.220 230 A C 2.414 179.959 177.584 -0.065 0.000 1.171 230 A CA 2.015 53.988 52.037 -0.107 0.000 0.640 230 A CB -1.223 17.739 19.000 -0.063 0.000 0.811 230 A HN 0.541 nan 8.150 nan 0.000 0.451 231 G N -0.168 108.615 108.800 -0.029 0.000 2.446 231 G HA2 -0.190 3.787 3.960 0.027 0.000 0.217 231 G HA3 -0.190 3.787 3.960 0.027 0.000 0.217 231 G C 1.488 176.406 174.900 0.030 0.000 1.168 231 G CA 1.315 46.417 45.100 0.003 0.000 0.771 231 G HN 0.567 nan 8.290 nan 0.000 0.551 232 L N 0.732 121.969 121.223 0.022 0.000 2.072 232 L HA 0.091 4.448 4.340 0.027 0.000 0.205 232 L C 2.846 179.765 176.870 0.081 0.000 1.079 232 L CA 1.308 56.200 54.840 0.087 0.000 0.752 232 L CB -0.428 41.681 42.059 0.085 0.000 0.906 232 L HN 0.063 nan 8.230 nan 0.000 0.436 233 V N -0.862 119.006 119.914 -0.076 0.000 2.490 233 V HA -0.242 3.894 4.120 0.027 0.000 0.250 233 V C 2.774 178.817 176.094 -0.086 0.000 1.061 233 V CA 1.638 63.846 62.300 -0.154 0.000 1.064 233 V CB -0.866 30.741 31.823 -0.361 0.000 0.670 233 V HN 0.639 nan 8.190 nan 0.000 0.461 234 S N -0.098 115.586 115.700 -0.027 0.000 2.356 234 S HA -0.231 4.255 4.470 0.027 0.000 0.223 234 S C 1.935 176.589 174.600 0.091 0.000 1.032 234 S CA 1.961 60.173 58.200 0.020 0.000 1.005 234 S CB -0.427 62.805 63.200 0.054 0.000 0.867 234 S HN 0.603 nan 8.310 nan 0.000 0.449 235 F N 2.325 122.269 119.950 -0.010 0.000 2.102 235 F HA 0.035 4.576 4.527 0.023 0.000 0.298 235 F C 1.784 177.591 175.800 0.012 0.000 1.105 235 F CA 1.513 59.519 58.000 0.011 0.000 1.239 235 F CB -0.687 38.320 39.000 0.011 0.000 0.991 235 F HN 0.202 nan 8.300 nan 0.000 0.474 236 L N -0.008 121.091 121.223 -0.207 0.000 2.265 236 L HA -0.144 4.212 4.340 0.027 0.000 0.215 236 L C 2.468 179.198 176.870 -0.233 0.000 1.117 236 L CA 1.035 55.689 54.840 -0.309 0.000 0.782 236 L CB -1.031 40.973 42.059 -0.092 0.000 0.914 236 L HN 0.320 nan 8.230 nan 0.000 0.441 237 A N -0.863 121.856 122.820 -0.167 0.000 2.195 237 A HA 0.087 4.423 4.320 0.027 0.000 0.210 237 A C 1.327 178.932 177.584 0.035 0.000 1.165 237 A CA 0.389 52.342 52.037 -0.141 0.000 0.806 237 A CB -0.074 18.721 19.000 -0.343 0.000 0.847 237 A HN 0.398 nan 8.150 nan 0.000 0.482 238 S N -0.870 114.824 115.700 -0.010 0.000 2.693 238 S HA 0.316 4.802 4.470 0.027 0.000 0.276 238 S C 0.522 175.103 174.600 -0.032 0.000 1.192 238 S CA -0.380 57.849 58.200 0.048 0.000 0.994 238 S CB 0.803 64.051 63.200 0.081 0.000 1.012 238 S HN 0.207 nan 8.310 nan 0.000 0.550 239 E N 1.132 121.336 120.200 0.007 0.000 2.338 239 E HA -0.101 4.266 4.350 0.027 0.000 0.197 239 E C 1.403 178.003 176.600 -0.000 0.000 1.007 239 E CA 0.762 57.158 56.400 -0.006 0.000 0.849 239 E CB -0.734 28.970 29.700 0.006 0.000 0.774 239 E HN 0.745 nan 8.360 nan 0.000 0.506 240 N N 0.500 119.219 118.700 0.032 0.000 2.364 240 N HA -0.102 4.654 4.740 0.027 0.000 0.183 240 N C 1.220 176.777 175.510 0.078 0.000 1.022 240 N CA 1.008 54.143 53.050 0.142 0.000 0.883 240 N CB 0.093 38.782 38.487 0.338 0.000 0.965 240 N HN 0.054 nan 8.380 nan 0.000 0.438 241 S N -0.738 114.769 115.700 -0.321 0.000 2.572 241 S HA 0.211 4.697 4.470 0.027 0.000 0.228 241 S C 0.975 175.474 174.600 -0.169 0.000 0.963 241 S CA -0.484 57.410 58.200 -0.509 0.000 0.939 241 S CB 0.176 62.714 63.200 -1.104 0.000 0.804 241 S HN 0.141 nan 8.310 nan 0.000 0.480 242 N N 1.627 120.295 118.700 -0.053 0.000 2.192 242 N HA -0.119 4.638 4.740 0.027 0.000 0.188 242 N C 0.550 176.114 175.510 0.090 0.000 1.013 242 N CA 1.229 54.284 53.050 0.008 0.000 0.863 242 N CB -0.498 38.011 38.487 0.036 0.000 0.990 242 N HN 0.629 nan 8.380 nan 0.000 0.430 243 Y N 0.493 120.782 120.300 -0.017 0.000 2.532 243 Y HA 0.296 4.863 4.550 0.029 0.000 0.283 243 Y C -0.259 175.648 175.900 0.013 0.000 1.181 243 Y CA -0.342 57.759 58.100 0.002 0.000 1.256 243 Y CB 0.344 38.816 38.460 0.020 0.000 1.112 243 Y HN -0.313 nan 8.280 nan 0.000 0.521 244 V N 0.555 120.464 119.914 -0.008 0.000 2.417 244 V HA 0.513 4.649 4.120 0.027 0.000 0.291 244 V C -0.075 175.971 176.094 -0.079 0.000 1.024 244 V CA -0.394 61.888 62.300 -0.029 0.000 0.861 244 V CB 1.554 33.403 31.823 0.042 0.000 0.985 244 V HN 0.173 nan 8.190 nan 0.000 0.436 245 T N 2.671 117.170 114.554 -0.091 0.000 2.942 245 T HA 0.579 4.946 4.350 0.027 0.000 0.327 245 T C 0.506 175.170 174.700 -0.061 0.000 1.360 245 T CA 0.714 62.767 62.100 -0.078 0.000 1.055 245 T CB 1.368 70.177 68.868 -0.098 0.000 1.261 245 T HN 1.617 nan 8.240 nan 0.000 0.485 246 G N 2.696 111.469 108.800 -0.046 0.000 2.148 246 G HA2 -0.177 3.800 3.960 0.027 0.000 0.254 246 G HA3 -0.177 3.800 3.960 0.027 0.000 0.254 246 G C -0.058 174.821 174.900 -0.035 0.000 0.981 246 G CA 0.291 45.366 45.100 -0.042 0.000 0.670 246 G HN 0.759 nan 8.290 nan 0.000 0.528 247 Q N -0.468 119.319 119.800 -0.022 0.000 2.214 247 Q HA 0.645 5.001 4.340 0.027 0.000 0.251 247 Q C -0.027 175.967 176.000 -0.010 0.000 0.936 247 Q CA -0.626 55.173 55.803 -0.008 0.000 0.894 247 Q CB 2.287 31.038 28.738 0.021 0.000 1.252 247 Q HN 0.319 nan 8.270 nan 0.000 0.448 248 V N 3.136 123.039 119.914 -0.019 0.000 2.304 248 V HA 0.348 4.485 4.120 0.027 0.000 0.278 248 V C -0.289 175.803 176.094 -0.003 0.000 1.018 248 V CA -0.324 61.956 62.300 -0.033 0.000 0.814 248 V CB 0.766 32.538 31.823 -0.084 0.000 1.021 248 V HN 0.684 nan 8.190 nan 0.000 0.440 249 M N 5.309 124.933 119.600 0.041 0.000 2.157 249 M HA 0.496 4.992 4.480 0.027 0.000 0.354 249 M C -0.541 175.795 176.300 0.061 0.000 1.170 249 M CA -0.261 55.077 55.300 0.062 0.000 1.060 249 M CB 1.416 34.083 32.600 0.111 0.000 1.615 249 M HN 0.396 nan 8.290 nan 0.000 0.460 250 L N 4.341 125.582 121.223 0.030 0.000 2.360 250 L HA 0.291 4.648 4.340 0.027 0.000 0.276 250 L C -0.180 176.707 176.870 0.028 0.000 1.121 250 L CA -0.548 54.301 54.840 0.015 0.000 0.845 250 L CB 0.487 42.524 42.059 -0.037 0.000 1.143 250 L HN 0.512 nan 8.230 nan 0.000 0.452 251 V N -0.415 119.527 119.914 0.046 0.000 2.405 251 V HA 0.233 4.369 4.120 0.027 0.000 0.253 251 V C -0.363 175.751 176.094 0.034 0.000 0.963 251 V CA -0.554 61.773 62.300 0.044 0.000 1.003 251 V CB 0.424 32.289 31.823 0.070 0.000 1.251 251 V HN 0.818 nan 8.190 nan 0.000 0.520 252 D N 0.768 121.168 120.400 -0.000 0.000 2.501 252 D HA 0.254 4.911 4.640 0.027 0.000 0.224 252 D C 1.521 177.805 176.300 -0.027 0.000 1.202 252 D CA 0.220 54.213 54.000 -0.012 0.000 0.829 252 D CB 0.652 41.434 40.800 -0.031 0.000 1.023 252 D HN 0.798 nan 8.370 nan 0.000 0.499 253 G N 0.129 108.920 108.800 -0.014 0.000 2.196 253 G HA2 -0.059 3.917 3.960 0.027 0.000 0.268 253 G HA3 -0.059 3.917 3.960 0.027 0.000 0.268 253 G C 0.906 175.809 174.900 0.005 0.000 0.975 253 G CA 0.330 45.427 45.100 -0.005 0.000 0.648 253 G HN 1.477 nan 8.290 nan 0.000 0.538 254 G N -1.927 106.856 108.800 -0.028 0.000 2.943 254 G HA2 0.165 4.141 3.960 0.027 0.000 0.250 254 G HA3 0.165 4.141 3.960 0.027 0.000 0.250 254 G C 0.325 175.177 174.900 -0.079 0.000 0.996 254 G CA 0.648 45.742 45.100 -0.010 0.000 1.248 254 G HN 0.851 nan 8.290 nan 0.000 0.589 255 M N -0.322 119.103 119.600 -0.291 0.000 2.583 255 M HA 0.413 4.909 4.480 0.027 0.000 0.217 255 M C 0.832 176.941 176.300 -0.318 0.000 1.655 255 M CA 0.714 55.909 55.300 -0.174 0.000 1.114 255 M CB 0.668 33.237 32.600 -0.052 0.000 1.384 255 M HN 0.269 nan 8.290 nan 0.000 0.562 256 L N -0.811 120.107 121.223 -0.509 0.000 2.341 256 L HA 0.371 4.727 4.340 0.027 0.000 0.267 256 L C -0.675 175.733 176.870 -0.770 0.000 1.009 256 L CA -0.619 53.969 54.840 -0.421 0.000 0.819 256 L CB 1.915 43.895 42.059 -0.133 0.000 1.323 256 L HN 0.199 nan 8.230 nan 0.000 0.425 257 Y N -0.902 119.411 120.300 0.020 0.000 2.471 257 Y HA 0.207 4.761 4.550 0.008 0.000 0.249 257 Y C 0.832 176.737 175.900 0.009 0.000 1.116 257 Y CA -0.588 57.520 58.100 0.014 0.000 1.240 257 Y CB 0.444 38.910 38.460 0.010 0.000 1.251 257 Y HN 0.699 nan 8.280 nan 0.000 0.527 258 N N 0.000 118.755 118.700 0.092 0.000 1.763 258 N HA 0.000 4.756 4.740 0.027 0.000 0.220 258 N CA 0.000 53.083 53.050 0.055 0.000 0.885 258 N CB 0.000 38.498 38.487 0.019 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667