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_A 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 58.161 58.200 -0.065 0.000 1.107 2 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 3 K N 1.382 121.703 120.400 -0.131 0.000 2.259 3 K HA 0.686 5.025 4.320 0.031 0.000 0.252 3 K C -1.288 175.384 176.600 0.119 0.000 0.936 3 K CA -0.553 55.687 56.287 -0.078 0.000 0.810 3 K CB 1.748 34.032 32.500 -0.360 0.000 1.143 3 K HN 0.492 nan 8.250 nan 0.000 0.427 4 V N 1.367 121.389 119.914 0.180 0.000 2.495 4 V HA 0.712 4.851 4.120 0.031 0.000 0.298 4 V C -0.419 175.704 176.094 0.049 0.000 1.031 4 V CA -0.956 61.440 62.300 0.160 0.000 0.871 4 V CB 1.595 33.492 31.823 0.125 0.000 0.988 4 V HN 0.871 nan 8.190 nan 0.000 0.432 5 A N 5.456 128.273 122.820 -0.005 0.000 2.414 5 A HA 0.890 5.229 4.320 0.031 0.000 0.306 5 A C -0.805 176.694 177.584 -0.142 0.000 1.054 5 A CA -0.618 51.289 52.037 -0.217 0.000 0.724 5 A CB 1.885 20.649 19.000 -0.394 0.000 1.267 5 A HN 0.896 nan 8.150 nan 0.000 0.418 6 M N 2.899 122.404 119.600 -0.158 0.000 2.336 6 M HA 0.643 5.142 4.480 0.031 0.000 0.342 6 M C -1.847 174.461 176.300 0.014 0.000 1.128 6 M CA -0.546 54.768 55.300 0.024 0.000 1.016 6 M CB 1.383 34.128 32.600 0.242 0.000 1.665 6 M HN 0.375 nan 8.290 nan 0.000 0.445 7 V N 4.156 124.080 119.914 0.017 0.000 2.349 7 V HA 0.306 4.445 4.120 0.031 0.000 0.284 7 V C 0.185 176.296 176.094 0.029 0.000 1.014 7 V CA -0.729 61.583 62.300 0.021 0.000 0.826 7 V CB 1.336 33.156 31.823 -0.005 0.000 1.009 7 V HN 0.964 nan 8.190 nan 0.000 0.431 8 T N 0.906 115.492 114.554 0.053 0.000 2.918 8 T HA 0.488 4.857 4.350 0.031 0.000 0.302 8 T C 1.208 175.926 174.700 0.030 0.000 1.045 8 T CA 0.500 62.605 62.100 0.010 0.000 1.114 8 T CB 1.310 70.192 68.868 0.023 0.000 0.965 8 T HN 1.888 nan 8.240 nan 0.000 0.540 9 G N 1.218 110.025 108.800 0.012 0.000 2.225 9 G HA2 -0.163 3.815 3.960 0.031 0.000 0.267 9 G HA3 -0.163 3.815 3.960 0.031 0.000 0.267 9 G C 0.827 175.759 174.900 0.052 0.000 1.024 9 G CA 0.170 45.294 45.100 0.040 0.000 0.784 9 G HN 1.477 nan 8.290 nan 0.000 0.507 10 G N -0.658 108.171 108.800 0.049 0.000 2.920 10 G HA2 0.434 4.413 3.960 0.031 0.000 0.208 10 G HA3 0.434 4.413 3.960 0.031 0.000 0.208 10 G C 1.527 176.474 174.900 0.078 0.000 1.159 10 G CA 1.368 46.501 45.100 0.055 0.000 0.784 10 G HN 1.389 nan 8.290 nan 0.000 0.535 11 A N -0.376 122.505 122.820 0.101 0.000 2.119 11 A HA 0.340 4.678 4.320 0.031 0.000 0.217 11 A C 1.168 178.787 177.584 0.058 0.000 1.153 11 A CA 1.321 53.421 52.037 0.105 0.000 0.692 11 A CB -0.116 18.963 19.000 0.130 0.000 0.799 11 A HN 0.613 nan 8.150 nan 0.000 0.458 12 Q N -4.582 115.247 119.800 0.049 0.000 2.869 12 Q HA 0.470 4.829 4.340 0.031 0.000 0.322 12 Q C 0.456 176.477 176.000 0.035 0.000 0.832 12 Q CA -0.540 55.283 55.803 0.034 0.000 0.791 12 Q CB -0.153 28.600 28.738 0.025 0.000 1.412 12 Q HN 1.287 nan 8.270 nan 0.000 0.483 13 G N 0.848 109.666 108.800 0.030 0.000 2.602 13 G HA2 -0.356 3.623 3.960 0.031 0.000 0.306 13 G HA3 -0.356 3.623 3.960 0.031 0.000 0.306 13 G C 0.783 175.706 174.900 0.039 0.000 1.301 13 G CA 0.674 45.796 45.100 0.037 0.000 0.974 13 G HN 0.826 nan 8.290 nan 0.000 0.547 14 I N 1.606 122.209 120.570 0.056 0.000 2.248 14 I HA -0.162 4.027 4.170 0.031 0.000 0.248 14 I C 3.089 179.222 176.117 0.027 0.000 1.107 14 I CA 1.908 63.237 61.300 0.048 0.000 1.373 14 I CB -0.838 37.221 38.000 0.098 0.000 1.055 14 I HN 0.643 nan 8.210 nan 0.000 0.418 15 G N 0.710 109.539 108.800 0.049 0.000 2.440 15 G HA2 -0.293 3.686 3.960 0.031 0.000 0.218 15 G HA3 -0.293 3.686 3.960 0.031 0.000 0.218 15 G C 1.774 176.686 174.900 0.020 0.000 1.154 15 G CA 0.849 45.973 45.100 0.039 0.000 0.767 15 G HN 0.329 nan 8.290 nan 0.000 0.552 16 R N 0.285 120.801 120.500 0.025 0.000 2.066 16 R HA 0.001 4.360 4.340 0.031 0.000 0.232 16 R C 2.762 179.066 176.300 0.007 0.000 1.131 16 R CA 1.686 57.799 56.100 0.022 0.000 0.955 16 R CB -0.862 29.452 30.300 0.024 0.000 0.851 16 R HN 0.274 nan 8.270 nan 0.000 0.432 17 G N 1.248 110.048 108.800 -0.000 0.000 2.440 17 G HA2 -0.249 3.730 3.960 0.031 0.000 0.218 17 G HA3 -0.249 3.730 3.960 0.031 0.000 0.218 17 G C 1.504 176.385 174.900 -0.032 0.000 1.154 17 G CA 1.029 46.122 45.100 -0.012 0.000 0.767 17 G HN 0.317 nan 8.290 nan 0.000 0.552 18 I N 0.929 121.467 120.570 -0.054 0.000 2.315 18 I HA -0.158 4.031 4.170 0.031 0.000 0.248 18 I C 2.957 179.034 176.117 -0.068 0.000 1.117 18 I CA 1.058 62.303 61.300 -0.091 0.000 1.404 18 I CB -0.127 37.796 38.000 -0.129 0.000 1.071 18 I HN 0.112 nan 8.210 nan 0.000 0.419 19 S N 0.056 115.734 115.700 -0.036 0.000 2.368 19 S HA -0.233 4.256 4.470 0.031 0.000 0.224 19 S C 1.923 176.525 174.600 0.002 0.000 1.029 19 S CA 1.355 59.544 58.200 -0.017 0.000 0.988 19 S CB -0.261 62.945 63.200 0.009 0.000 0.838 19 S HN 0.467 nan 8.310 nan 0.000 0.462 20 E N 1.076 121.280 120.200 0.006 0.000 2.072 20 E HA -0.207 4.162 4.350 0.031 0.000 0.191 20 E C 2.009 178.621 176.600 0.020 0.000 0.985 20 E CA 1.096 57.506 56.400 0.017 0.000 0.801 20 E CB -0.023 29.684 29.700 0.012 0.000 0.750 20 E HN 0.178 nan 8.360 nan 0.000 0.452 21 K N 0.804 121.207 120.400 0.004 0.000 2.002 21 K HA -0.100 4.239 4.320 0.031 0.000 0.209 21 K C 2.061 178.685 176.600 0.040 0.000 1.048 21 K CA 1.344 57.637 56.287 0.011 0.000 0.930 21 K CB -0.436 32.054 32.500 -0.017 0.000 0.714 21 K HN 0.172 nan 8.250 nan 0.000 0.438 22 L N 0.037 121.267 121.223 0.013 0.000 2.191 22 L HA -0.101 4.258 4.340 0.031 0.000 0.212 22 L C 2.403 179.408 176.870 0.224 0.000 1.103 22 L CA 1.052 55.930 54.840 0.065 0.000 0.769 22 L CB -0.620 41.317 42.059 -0.203 0.000 0.908 22 L HN 0.277 nan 8.230 nan 0.000 0.438 23 A N 0.309 123.203 122.820 0.124 0.000 1.873 23 A HA -0.128 4.210 4.320 0.031 0.000 0.215 23 A C 2.568 180.215 177.584 0.104 0.000 1.186 23 A CA 1.572 53.681 52.037 0.121 0.000 0.616 23 A CB -0.632 18.412 19.000 0.073 0.000 0.823 23 A HN 0.369 nan 8.150 nan 0.000 0.442 24 A N -0.072 122.796 122.820 0.081 0.000 1.972 24 A HA -0.173 4.165 4.320 0.031 0.000 0.219 24 A C 1.562 179.189 177.584 0.071 0.000 1.169 24 A CA 1.847 53.921 52.037 0.061 0.000 0.635 24 A CB -0.536 18.492 19.000 0.047 0.000 0.810 24 A HN 0.436 nan 8.150 nan 0.000 0.446 25 D N -1.185 119.291 120.400 0.127 0.000 2.371 25 D HA 0.213 4.872 4.640 0.031 0.000 0.221 25 D C 1.276 177.593 176.300 0.029 0.000 0.986 25 D CA 1.236 55.316 54.000 0.134 0.000 0.899 25 D CB -0.070 40.907 40.800 0.295 0.000 0.902 25 D HN 0.648 nan 8.370 nan 0.000 0.530 26 G N 0.049 108.868 108.800 0.032 0.000 2.141 26 G HA2 -0.229 3.749 3.960 0.031 0.000 0.195 26 G HA3 -0.229 3.749 3.960 0.031 0.000 0.195 26 G C -0.149 174.648 174.900 -0.171 0.000 1.012 26 G CA -0.661 44.389 45.100 -0.085 0.000 0.696 26 G HN 0.203 nan 8.290 nan 0.000 0.508 27 F N 1.137 121.081 119.950 -0.010 0.000 2.421 27 F HA 0.483 5.029 4.527 0.032 0.000 0.337 27 F C 0.422 176.219 175.800 -0.005 0.000 1.105 27 F CA -0.826 57.165 58.000 -0.015 0.000 1.049 27 F CB 1.307 40.291 39.000 -0.027 0.000 1.139 27 F HN -0.074 nan 8.300 nan 0.000 0.479 28 D N 3.847 124.358 120.400 0.185 0.000 2.308 28 D HA 0.283 4.941 4.640 0.031 0.000 0.251 28 D C -0.140 176.241 176.300 0.134 0.000 1.127 28 D CA 0.156 54.230 54.000 0.123 0.000 0.876 28 D CB 1.330 42.184 40.800 0.090 0.000 1.176 28 D HN 0.090 nan 8.370 nan 0.000 0.446 29 I N 1.034 121.663 120.570 0.098 0.000 2.493 29 I HA 0.420 4.608 4.170 0.031 0.000 0.298 29 I C 0.178 176.335 176.117 0.066 0.000 0.998 29 I CA -1.123 60.219 61.300 0.071 0.000 1.137 29 I CB 1.316 39.348 38.000 0.054 0.000 1.310 29 I HN 0.247 nan 8.210 nan 0.000 0.445 30 A N 6.257 129.110 122.820 0.056 0.000 2.277 30 A HA 0.588 4.927 4.320 0.031 0.000 0.318 30 A C -0.468 177.123 177.584 0.012 0.000 1.339 30 A CA -0.495 51.571 52.037 0.048 0.000 0.875 30 A CB 0.552 19.605 19.000 0.088 0.000 1.158 30 A HN 0.423 nan 8.150 nan 0.000 0.514 31 V N 3.004 122.922 119.914 0.007 0.000 2.356 31 V HA 0.410 4.548 4.120 0.031 0.000 0.258 31 V C 0.828 176.815 176.094 -0.179 0.000 1.065 31 V CA 0.124 62.426 62.300 0.004 0.000 0.935 31 V CB 0.292 32.197 31.823 0.136 0.000 1.061 31 V HN 0.943 nan 8.190 nan 0.000 0.484 32 A N 4.463 127.178 122.820 -0.175 0.000 2.276 32 A HA 0.704 5.043 4.320 0.031 0.000 0.300 32 A C -0.173 177.280 177.584 -0.219 0.000 1.235 32 A CA -0.229 51.623 52.037 -0.308 0.000 0.867 32 A CB 0.599 19.463 19.000 -0.228 0.000 1.137 32 A HN 0.760 nan 8.150 nan 0.000 0.527 33 D N 1.268 121.506 120.400 -0.270 0.000 2.768 33 D HA 0.304 4.963 4.640 0.031 0.000 0.327 33 D C -0.859 175.464 176.300 0.037 0.000 1.302 33 D CA -0.449 53.538 54.000 -0.022 0.000 0.897 33 D CB 1.012 41.921 40.800 0.182 0.000 1.420 33 D HN 0.424 nan 8.370 nan 0.000 0.494 34 L N 2.050 123.333 121.223 0.100 0.000 2.453 34 L HA 0.139 4.498 4.340 0.031 0.000 0.272 34 L C -1.283 175.722 176.870 0.225 0.000 1.182 34 L CA -1.102 53.800 54.840 0.103 0.000 0.858 34 L CB 0.487 42.584 42.059 0.064 0.000 1.120 34 L HN 0.316 nan 8.230 nan 0.000 0.474 35 P HA -0.280 nan 4.420 nan 0.000 0.218 35 P C 1.281 178.646 177.300 0.109 0.000 1.154 35 P CA 1.497 64.733 63.100 0.227 0.000 0.872 35 P CB 0.015 31.789 31.700 0.124 0.000 0.790 36 Q N -0.890 118.949 119.800 0.064 0.000 2.308 36 Q HA -0.212 4.147 4.340 0.031 0.000 0.209 36 Q C 1.606 177.597 176.000 -0.014 0.000 0.985 36 Q CA 1.144 56.956 55.803 0.014 0.000 0.881 36 Q CB -0.889 27.859 28.738 0.016 0.000 0.917 36 Q HN 0.348 nan 8.270 nan 0.000 0.443 37 Q N 0.506 120.318 119.800 0.020 0.000 2.360 37 Q HA 0.014 4.372 4.340 0.031 0.000 0.202 37 Q C 1.126 177.016 176.000 -0.183 0.000 0.915 37 Q CA 0.244 56.040 55.803 -0.011 0.000 0.943 37 Q CB 0.491 29.279 28.738 0.084 0.000 1.064 37 Q HN 0.596 nan 8.270 nan 0.000 0.511 38 E N 1.519 121.443 120.200 -0.460 0.000 2.171 38 E HA -0.247 4.121 4.350 0.031 0.000 0.197 38 E C 1.673 177.929 176.600 -0.575 0.000 0.997 38 E CA 1.185 56.898 56.400 -1.144 0.000 0.810 38 E CB 0.272 29.341 29.700 -1.051 0.000 0.738 38 E HN 0.393 nan 8.360 nan 0.000 0.467 39 E N -0.066 119.952 120.200 -0.303 0.000 2.033 39 E HA -0.241 4.127 4.350 0.031 0.000 0.189 39 E C 2.123 178.644 176.600 -0.132 0.000 0.979 39 E CA 1.051 57.342 56.400 -0.182 0.000 0.802 39 E CB -0.051 29.578 29.700 -0.119 0.000 0.763 39 E HN 0.083 nan 8.360 nan 0.000 0.449 40 Q N 0.597 120.335 119.800 -0.103 0.000 2.234 40 Q HA -0.105 4.254 4.340 0.031 0.000 0.206 40 Q C 1.541 177.517 176.000 -0.040 0.000 0.980 40 Q CA 1.799 57.570 55.803 -0.054 0.000 0.869 40 Q CB -0.347 28.374 28.738 -0.029 0.000 0.912 40 Q HN 0.314 nan 8.270 nan 0.000 0.436 41 A N -0.579 122.200 122.820 -0.069 0.000 2.238 41 A HA 0.335 4.673 4.320 0.031 0.000 0.208 41 A C 2.065 179.637 177.584 -0.019 0.000 1.177 41 A CA 0.873 52.908 52.037 -0.004 0.000 0.804 41 A CB -0.637 18.412 19.000 0.081 0.000 0.823 41 A HN 0.474 nan 8.150 nan 0.000 0.482 42 A N 0.037 122.817 122.820 -0.067 0.000 1.865 42 A HA -0.192 4.146 4.320 0.031 0.000 0.217 42 A C 2.025 179.603 177.584 -0.011 0.000 1.191 42 A CA 1.746 53.756 52.037 -0.046 0.000 0.623 42 A CB -0.444 18.521 19.000 -0.059 0.000 0.826 42 A HN 0.409 nan 8.150 nan 0.000 0.444 43 E N -0.382 119.813 120.200 -0.010 0.000 2.070 43 E HA -0.162 4.207 4.350 0.031 0.000 0.197 43 E C 2.214 178.823 176.600 0.015 0.000 1.004 43 E CA 1.856 58.257 56.400 0.001 0.000 0.805 43 E CB -0.646 29.053 29.700 -0.001 0.000 0.744 43 E HN 0.597 nan 8.360 nan 0.000 0.451 44 T N 1.508 116.077 114.554 0.025 0.000 2.684 44 T HA -0.138 4.231 4.350 0.031 0.000 0.267 44 T C 2.063 176.790 174.700 0.044 0.000 1.036 44 T CA 1.393 63.516 62.100 0.038 0.000 1.148 44 T CB -0.236 68.666 68.868 0.057 0.000 0.863 44 T HN 0.184 nan 8.240 nan 0.000 0.436 45 I N 0.831 121.432 120.570 0.053 0.000 2.493 45 I HA -0.142 4.047 4.170 0.031 0.000 0.254 45 I C 2.570 178.710 176.117 0.039 0.000 1.160 45 I CA 1.111 62.445 61.300 0.057 0.000 1.445 45 I CB -0.331 37.710 38.000 0.068 0.000 1.086 45 I HN 0.245 nan 8.210 nan 0.000 0.433 46 K N 1.710 122.125 120.400 0.027 0.000 2.057 46 K HA -0.134 4.205 4.320 0.031 0.000 0.206 46 K C 2.148 178.760 176.600 0.021 0.000 1.050 46 K CA 1.218 57.516 56.287 0.019 0.000 0.935 46 K CB -0.019 32.488 32.500 0.011 0.000 0.715 46 K HN 0.261 nan 8.250 nan 0.000 0.439 47 L N 0.932 122.169 121.223 0.022 0.000 2.141 47 L HA -0.142 4.217 4.340 0.031 0.000 0.209 47 L C 2.338 179.224 176.870 0.027 0.000 1.094 47 L CA 0.850 55.703 54.840 0.022 0.000 0.763 47 L CB -0.295 41.776 42.059 0.020 0.000 0.908 47 L HN 0.226 nan 8.230 nan 0.000 0.437 48 I N -0.324 120.266 120.570 0.034 0.000 2.193 48 I HA -0.219 3.970 4.170 0.031 0.000 0.240 48 I C 2.329 178.469 176.117 0.038 0.000 1.084 48 I CA 1.231 62.556 61.300 0.041 0.000 1.365 48 I CB -0.282 37.748 38.000 0.050 0.000 1.064 48 I HN 0.234 nan 8.210 nan 0.000 0.410 49 E N 1.180 121.401 120.200 0.035 0.000 2.265 49 E HA -0.167 4.201 4.350 0.031 0.000 0.196 49 E C 2.217 178.832 176.600 0.024 0.000 0.996 49 E CA 1.066 57.484 56.400 0.030 0.000 0.832 49 E CB -0.150 29.567 29.700 0.028 0.000 0.756 49 E HN 0.504 nan 8.360 nan 0.000 0.491 50 A N 1.308 124.141 122.820 0.022 0.000 2.014 50 A HA 0.053 4.392 4.320 0.031 0.000 0.218 50 A C 2.186 179.781 177.584 0.019 0.000 1.163 50 A CA 1.205 53.253 52.037 0.018 0.000 0.652 50 A CB -0.132 18.878 19.000 0.016 0.000 0.808 50 A HN 0.235 nan 8.150 nan 0.000 0.449 51 A N -1.002 121.832 122.820 0.024 0.000 2.337 51 A HA 0.393 4.731 4.320 0.031 0.000 0.227 51 A C 0.258 177.856 177.584 0.024 0.000 1.259 51 A CA 0.524 52.576 52.037 0.025 0.000 0.870 51 A CB -0.531 18.488 19.000 0.032 0.000 0.927 51 A HN 0.428 nan 8.150 nan 0.000 0.497 52 D N -0.275 120.138 120.400 0.022 0.000 2.699 52 D HA -0.112 4.547 4.640 0.031 0.000 0.239 52 D C -0.155 176.159 176.300 0.022 0.000 1.136 52 D CA 1.096 55.108 54.000 0.019 0.000 0.668 52 D CB -0.443 40.365 40.800 0.013 0.000 1.060 52 D HN 0.458 nan 8.370 nan 0.000 0.429 53 Q N -0.216 119.603 119.800 0.032 0.000 2.458 53 Q HA 0.411 4.770 4.340 0.031 0.000 0.282 53 Q C -0.031 175.995 176.000 0.044 0.000 1.106 53 Q CA -0.792 55.035 55.803 0.039 0.000 0.814 53 Q CB 1.687 30.459 28.738 0.056 0.000 1.425 53 Q HN 0.197 nan 8.270 nan 0.000 0.437 54 K N 0.434 120.863 120.400 0.048 0.000 2.276 54 K HA 0.613 4.951 4.320 0.031 0.000 0.283 54 K C -1.196 175.441 176.600 0.062 0.000 1.044 54 K CA -0.068 56.249 56.287 0.051 0.000 0.944 54 K CB 0.627 33.157 32.500 0.049 0.000 1.012 54 K HN 0.634 nan 8.250 nan 0.000 0.472 55 A N 3.572 126.429 122.820 0.062 0.000 2.422 55 A HA 0.585 4.923 4.320 0.031 0.000 0.302 55 A C -1.662 175.971 177.584 0.080 0.000 1.041 55 A CA -0.742 51.338 52.037 0.071 0.000 0.708 55 A CB 1.951 20.993 19.000 0.070 0.000 1.257 55 A HN 0.519 nan 8.150 nan 0.000 0.414 56 V N 3.009 122.976 119.914 0.090 0.000 2.841 56 V HA 0.724 4.863 4.120 0.031 0.000 0.310 56 V C -1.479 174.694 176.094 0.131 0.000 1.090 56 V CA -0.762 61.602 62.300 0.105 0.000 0.930 56 V CB 1.826 33.696 31.823 0.078 0.000 1.014 56 V HN 0.997 nan 8.190 nan 0.000 0.425 57 F N 6.104 126.067 119.950 0.021 0.000 2.384 57 F HA 0.735 5.281 4.527 0.031 0.000 0.338 57 F C -0.356 175.451 175.800 0.012 0.000 1.103 57 F CA -0.070 57.939 58.000 0.014 0.000 1.157 57 F CB 1.527 40.531 39.000 0.007 0.000 1.167 57 F HN 0.312 nan 8.300 nan 0.000 0.529 58 V N 5.299 124.669 119.914 -0.906 0.000 2.482 58 V HA 0.409 4.548 4.120 0.031 0.000 0.295 58 V C 0.251 175.822 176.094 -0.873 0.000 1.026 58 V CA -0.878 61.061 62.300 -0.602 0.000 0.856 58 V CB 1.262 32.896 31.823 -0.315 0.000 1.001 58 V HN 1.031 nan 8.190 nan 0.000 0.424 59 G N 4.309 112.842 108.800 -0.445 0.000 2.334 59 G HA2 0.461 4.439 3.960 0.031 0.000 0.261 59 G HA3 0.461 4.439 3.960 0.031 0.000 0.261 59 G C -0.952 173.823 174.900 -0.208 0.000 1.257 59 G CA 0.185 45.163 45.100 -0.205 0.000 0.935 59 G HN 0.649 nan 8.290 nan 0.000 0.480 60 L N 2.111 123.209 121.223 -0.209 0.000 2.526 60 L HA 0.519 4.877 4.340 0.031 0.000 0.263 60 L C -1.727 175.044 176.870 -0.165 0.000 0.943 60 L CA -0.920 53.785 54.840 -0.224 0.000 0.859 60 L CB 2.633 44.467 42.059 -0.375 0.000 1.313 60 L HN 0.427 nan 8.230 nan 0.000 0.406 61 D N 3.453 123.783 120.400 -0.117 0.000 2.460 61 D HA 0.209 4.868 4.640 0.031 0.000 0.232 61 D C 1.195 177.465 176.300 -0.050 0.000 1.079 61 D CA -0.108 53.861 54.000 -0.050 0.000 0.864 61 D CB 1.625 42.427 40.800 0.003 0.000 1.048 61 D HN 0.481 nan 8.370 nan 0.000 0.523 62 V N 2.297 122.162 119.914 -0.083 0.000 2.794 62 V HA -0.193 3.945 4.120 0.031 0.000 0.260 62 V C 1.783 178.058 176.094 0.301 0.000 1.103 62 V CA 2.230 64.534 62.300 0.006 0.000 1.125 62 V CB -1.638 30.215 31.823 0.051 0.000 0.702 62 V HN 0.645 nan 8.190 nan 0.000 0.494 63 T N -2.537 112.152 114.554 0.225 0.000 3.085 63 T HA 0.003 4.372 4.350 0.031 0.000 0.263 63 T C 0.628 175.590 174.700 0.437 0.000 1.127 63 T CA 0.763 63.053 62.100 0.317 0.000 1.103 63 T CB -0.423 68.556 68.868 0.184 0.000 0.921 63 T HN 0.597 nan 8.240 nan 0.000 0.510 64 D N 1.038 121.616 120.400 0.296 0.000 2.427 64 D HA 0.274 4.932 4.640 0.031 0.000 0.226 64 D C 1.052 177.402 176.300 0.083 0.000 1.076 64 D CA -0.626 53.471 54.000 0.161 0.000 0.849 64 D CB 1.400 42.243 40.800 0.073 0.000 1.052 64 D HN 0.126 nan 8.370 nan 0.000 0.515 65 K N 3.172 123.408 120.400 -0.273 0.000 2.034 65 K HA -0.270 4.069 4.320 0.031 0.000 0.214 65 K C 1.671 178.164 176.600 -0.178 0.000 1.051 65 K CA 1.644 57.585 56.287 -0.577 0.000 0.931 65 K CB -0.075 31.723 32.500 -1.170 0.000 0.715 65 K HN 0.464 nan 8.250 nan 0.000 0.446 66 A N 1.317 124.050 122.820 -0.146 0.000 1.883 66 A HA -0.263 4.076 4.320 0.031 0.000 0.217 66 A C 1.949 179.520 177.584 -0.021 0.000 1.186 66 A CA 2.084 54.076 52.037 -0.076 0.000 0.624 66 A CB -1.045 17.916 19.000 -0.066 0.000 0.822 66 A HN 0.690 nan 8.150 nan 0.000 0.444 67 N N -1.944 116.754 118.700 -0.003 0.000 2.166 67 N HA -0.135 4.624 4.740 0.031 0.000 0.186 67 N C 1.647 177.174 175.510 0.028 0.000 1.019 67 N CA 1.108 54.155 53.050 -0.005 0.000 0.856 67 N CB -0.233 38.242 38.487 -0.021 0.000 0.993 67 N HN 0.562 nan 8.380 nan 0.000 0.426 68 F N 1.075 121.004 119.950 -0.035 0.000 2.206 68 F HA -0.139 4.407 4.527 0.031 0.000 0.298 68 F C 1.901 177.655 175.800 -0.076 0.000 1.090 68 F CA 0.591 58.578 58.000 -0.021 0.000 1.323 68 F CB 0.130 39.164 39.000 0.057 0.000 1.028 68 F HN 0.097 nan 8.300 nan 0.000 0.492 69 D N -0.238 120.243 120.400 0.135 0.000 2.084 69 D HA -0.182 4.477 4.640 0.031 0.000 0.194 69 D C 2.423 178.706 176.300 -0.028 0.000 0.990 69 D CA 1.901 55.901 54.000 -0.000 0.000 0.826 69 D CB -0.702 40.069 40.800 -0.049 0.000 0.971 69 D HN 0.301 nan 8.370 nan 0.000 0.453 70 S N 0.831 116.519 115.700 -0.021 0.000 2.402 70 S HA -0.018 4.471 4.470 0.031 0.000 0.229 70 S C 2.176 176.749 174.600 -0.046 0.000 1.021 70 S CA 1.095 59.271 58.200 -0.039 0.000 0.974 70 S CB -0.252 62.928 63.200 -0.033 0.000 0.800 70 S HN 0.240 nan 8.310 nan 0.000 0.484 71 A N 2.163 124.965 122.820 -0.031 0.000 1.908 71 A HA 0.070 4.409 4.320 0.031 0.000 0.218 71 A C 2.240 179.793 177.584 -0.052 0.000 1.181 71 A CA 1.541 53.544 52.037 -0.058 0.000 0.627 71 A CB -0.810 18.128 19.000 -0.104 0.000 0.818 71 A HN 0.595 nan 8.150 nan 0.000 0.445 72 I N -0.513 120.016 120.570 -0.068 0.000 2.439 72 I HA -0.167 4.022 4.170 0.031 0.000 0.251 72 I C 1.682 177.615 176.117 -0.306 0.000 1.139 72 I CA 1.088 62.217 61.300 -0.286 0.000 1.438 72 I CB -0.411 37.279 38.000 -0.516 0.000 1.085 72 I HN 0.243 nan 8.210 nan 0.000 0.427 73 D N 0.755 121.042 120.400 -0.188 0.000 2.117 73 D HA -0.220 4.439 4.640 0.031 0.000 0.197 73 D C 1.999 178.252 176.300 -0.079 0.000 0.987 73 D CA 1.177 55.095 54.000 -0.136 0.000 0.829 73 D CB -0.122 40.623 40.800 -0.091 0.000 0.961 73 D HN 0.369 nan 8.370 nan 0.000 0.460 74 E N 0.402 120.567 120.200 -0.058 0.000 2.051 74 E HA -0.166 4.202 4.350 0.031 0.000 0.192 74 E C 1.988 178.590 176.600 0.003 0.000 0.991 74 E CA 1.058 57.444 56.400 -0.025 0.000 0.799 74 E CB 0.016 29.699 29.700 -0.029 0.000 0.748 74 E HN 0.154 nan 8.360 nan 0.000 0.449 75 A N 1.131 123.959 122.820 0.013 0.000 1.902 75 A HA -0.108 4.230 4.320 0.031 0.000 0.217 75 A C 2.357 180.024 177.584 0.140 0.000 1.181 75 A CA 1.850 53.944 52.037 0.096 0.000 0.623 75 A CB -0.701 18.414 19.000 0.192 0.000 0.818 75 A HN 0.408 nan 8.150 nan 0.000 0.443 76 A N -0.806 122.071 122.820 0.095 0.000 2.014 76 A HA -0.087 4.252 4.320 0.031 0.000 0.218 76 A C 1.979 179.611 177.584 0.079 0.000 1.163 76 A CA 1.629 53.741 52.037 0.125 0.000 0.652 76 A CB -0.343 18.674 19.000 0.028 0.000 0.808 76 A HN 0.685 nan 8.150 nan 0.000 0.449 77 E N -0.572 119.653 120.200 0.042 0.000 2.086 77 E HA -0.119 4.250 4.350 0.031 0.000 0.190 77 E C 1.787 178.413 176.600 0.043 0.000 0.975 77 E CA 0.836 57.257 56.400 0.034 0.000 0.813 77 E CB 0.028 29.737 29.700 0.014 0.000 0.768 77 E HN 0.332 nan 8.360 nan 0.000 0.457 78 K N 0.388 120.817 120.400 0.048 0.000 2.057 78 K HA -0.008 4.331 4.320 0.031 0.000 0.206 78 K C 1.827 178.463 176.600 0.061 0.000 1.050 78 K CA 1.016 57.333 56.287 0.050 0.000 0.935 78 K CB -0.016 32.514 32.500 0.050 0.000 0.715 78 K HN 0.170 nan 8.250 nan 0.000 0.439 79 L N -1.263 120.008 121.223 0.080 0.000 2.592 79 L HA 0.231 4.589 4.340 0.031 0.000 0.227 79 L C 0.942 177.862 176.870 0.084 0.000 1.127 79 L CA 0.344 55.235 54.840 0.086 0.000 0.884 79 L CB -0.061 42.063 42.059 0.108 0.000 1.065 79 L HN 0.425 nan 8.230 nan 0.000 0.457 80 G N 0.348 109.197 108.800 0.082 0.000 2.148 80 G HA2 -0.155 3.824 3.960 0.031 0.000 0.254 80 G HA3 -0.155 3.824 3.960 0.031 0.000 0.254 80 G C 0.379 175.336 174.900 0.096 0.000 0.981 80 G CA 0.053 45.198 45.100 0.075 0.000 0.670 80 G HN 0.693 nan 8.290 nan 0.000 0.528 81 G N -1.856 107.027 108.800 0.139 0.000 2.451 81 G HA2 0.649 4.628 3.960 0.031 0.000 0.292 81 G HA3 0.649 4.628 3.960 0.031 0.000 0.292 81 G C -1.686 173.397 174.900 0.305 0.000 1.427 81 G CA -0.159 45.049 45.100 0.181 0.000 0.792 81 G HN 1.287 nan 8.290 nan 0.000 0.498 82 F N 1.126 121.158 119.950 0.135 0.000 2.991 82 F HA 0.444 4.989 4.527 0.031 0.000 0.355 82 F C -0.431 175.562 175.800 0.321 0.000 1.262 82 F CA -0.826 57.287 58.000 0.188 0.000 1.127 82 F CB 1.773 40.849 39.000 0.127 0.000 1.447 82 F HN 0.422 nan 8.300 nan 0.000 0.584 83 D N 3.026 123.417 120.400 -0.014 0.000 2.457 83 D HA 0.244 4.902 4.640 0.031 0.000 0.254 83 D C -0.417 175.813 176.300 -0.118 0.000 1.097 83 D CA 0.652 54.647 54.000 -0.008 0.000 0.870 83 D CB 1.837 42.654 40.800 0.028 0.000 1.253 83 D HN 0.126 nan 8.370 nan 0.000 0.500 84 V N 1.830 121.608 119.914 -0.226 0.000 2.760 84 V HA 0.385 4.524 4.120 0.031 0.000 0.309 84 V C -1.255 174.660 176.094 -0.298 0.000 1.077 84 V CA -0.929 61.253 62.300 -0.197 0.000 0.910 84 V CB 3.000 34.659 31.823 -0.275 0.000 1.008 84 V HN -0.025 nan 8.190 nan 0.000 0.424 85 L N 5.524 126.706 121.223 -0.069 0.000 2.385 85 L HA 0.816 5.174 4.340 0.031 0.000 0.273 85 L C -0.932 175.964 176.870 0.044 0.000 0.990 85 L CA -0.183 54.662 54.840 0.008 0.000 0.821 85 L CB 2.077 44.231 42.059 0.158 0.000 1.279 85 L HN 0.429 nan 8.230 nan 0.000 0.412 86 V N 5.012 124.962 119.914 0.060 0.000 2.304 86 V HA 0.400 4.539 4.120 0.031 0.000 0.278 86 V C -0.044 176.138 176.094 0.146 0.000 1.018 86 V CA -0.677 61.679 62.300 0.094 0.000 0.814 86 V CB 0.933 32.789 31.823 0.056 0.000 1.021 86 V HN 0.723 nan 8.190 nan 0.000 0.440 87 N N 3.803 122.589 118.700 0.143 0.000 2.819 87 N HA 0.012 4.771 4.740 0.031 0.000 0.284 87 N C 0.981 176.557 175.510 0.111 0.000 1.196 87 N CA 0.184 53.324 53.050 0.149 0.000 1.114 87 N CB 0.320 38.865 38.487 0.096 0.000 1.437 87 N HN 0.730 nan 8.380 nan 0.000 0.518 88 N N 1.017 119.803 118.700 0.144 0.000 2.402 88 N HA 0.013 4.772 4.740 0.031 0.000 0.174 88 N C 0.312 175.883 175.510 0.102 0.000 1.027 88 N CA -0.087 53.059 53.050 0.160 0.000 0.891 88 N CB 0.215 38.820 38.487 0.198 0.000 1.016 88 N HN 0.345 nan 8.380 nan 0.000 0.439 89 A N -0.354 122.515 122.820 0.082 0.000 2.587 89 A HA 0.483 4.822 4.320 0.031 0.000 0.235 89 A C 0.657 178.270 177.584 0.048 0.000 1.044 89 A CA 0.797 52.867 52.037 0.055 0.000 0.754 89 A CB -0.608 18.411 19.000 0.032 0.000 0.968 89 A HN 0.515 nan 8.150 nan 0.000 0.509 90 G N 0.284 109.109 108.800 0.041 0.000 2.368 90 G HA2 0.563 4.542 3.960 0.031 0.000 0.293 90 G HA3 0.563 4.542 3.960 0.031 0.000 0.293 90 G C -0.878 174.049 174.900 0.045 0.000 1.467 90 G CA -0.147 44.974 45.100 0.036 0.000 0.804 90 G HN 1.734 nan 8.290 nan 0.000 0.535 91 I N -2.353 118.249 120.570 0.054 0.000 3.174 91 I HA 0.970 5.159 4.170 0.031 0.000 0.313 91 I C -0.161 176.003 176.117 0.079 0.000 1.155 91 I CA -1.538 59.782 61.300 0.033 0.000 0.977 91 I CB 2.255 40.253 38.000 -0.003 0.000 1.248 91 I HN 1.063 nan 8.210 nan 0.000 0.453 92 A N 2.649 125.422 122.820 -0.079 0.000 2.380 92 A HA 0.792 5.131 4.320 0.031 0.000 0.315 92 A C -0.989 176.483 177.584 -0.187 0.000 1.101 92 A CA -0.621 51.257 52.037 -0.265 0.000 0.771 92 A CB 1.782 20.413 19.000 -0.617 0.000 1.287 92 A HN 0.804 nan 8.150 nan 0.000 0.436 93 Q N 0.187 119.888 119.800 -0.165 0.000 2.372 93 Q HA 0.603 4.962 4.340 0.031 0.000 0.273 93 Q C -1.795 174.117 176.000 -0.146 0.000 1.078 93 Q CA -0.619 55.118 55.803 -0.110 0.000 0.806 93 Q CB 2.548 31.269 28.738 -0.029 0.000 1.332 93 Q HN 0.587 nan 8.270 nan 0.000 0.435 94 I N 2.396 122.884 120.570 -0.136 0.000 2.439 94 I HA 0.421 4.610 4.170 0.031 0.000 0.283 94 I C -0.756 175.321 176.117 -0.066 0.000 1.023 94 I CA -0.151 61.070 61.300 -0.132 0.000 1.100 94 I CB 1.561 39.449 38.000 -0.187 0.000 1.238 94 I HN 0.420 nan 8.210 nan 0.000 0.445 95 K N 6.688 127.070 120.400 -0.029 0.000 2.583 95 K HA 0.498 4.836 4.320 0.031 0.000 0.260 95 K C -3.061 173.548 176.600 0.015 0.000 0.931 95 K CA -1.362 54.921 56.287 -0.007 0.000 0.849 95 K CB 2.160 34.657 32.500 -0.005 0.000 1.347 95 K HN 0.087 nan 8.250 nan 0.000 0.425 96 P HA -0.027 nan 4.420 nan 0.000 0.265 96 P C 0.834 178.151 177.300 0.028 0.000 1.193 96 P CA -0.154 62.964 63.100 0.029 0.000 0.765 96 P CB 0.585 32.300 31.700 0.025 0.000 0.823 97 L N 3.610 124.853 121.223 0.033 0.000 2.010 97 L HA -0.248 4.110 4.340 0.031 0.000 0.219 97 L C 1.770 178.654 176.870 0.023 0.000 1.077 97 L CA 1.840 56.698 54.840 0.031 0.000 0.773 97 L CB -0.482 41.594 42.059 0.028 0.000 0.892 97 L HN 0.396 nan 8.230 nan 0.000 0.436 98 L N -0.713 120.521 121.223 0.019 0.000 2.551 98 L HA -0.214 4.145 4.340 0.031 0.000 0.230 98 L C 1.907 178.785 176.870 0.014 0.000 1.163 98 L CA 0.956 55.805 54.840 0.015 0.000 0.826 98 L CB -0.411 41.656 42.059 0.013 0.000 0.943 98 L HN 0.409 nan 8.230 nan 0.000 0.452 99 E N -1.130 119.079 120.200 0.015 0.000 2.473 99 E HA 0.078 4.447 4.350 0.031 0.000 0.204 99 E C 0.349 176.957 176.600 0.014 0.000 0.994 99 E CA -0.248 56.160 56.400 0.013 0.000 0.945 99 E CB 0.767 30.473 29.700 0.010 0.000 0.990 99 E HN 0.115 nan 8.360 nan 0.000 0.493 100 V N 3.004 122.929 119.914 0.019 0.000 2.617 100 V HA -0.035 4.103 4.120 0.031 0.000 0.304 100 V C 0.749 176.855 176.094 0.021 0.000 1.040 100 V CA 0.461 62.775 62.300 0.024 0.000 1.149 100 V CB 0.484 32.328 31.823 0.035 0.000 0.914 100 V HN 0.249 nan 8.190 nan 0.000 0.487 101 T N 0.740 115.306 114.554 0.021 0.000 2.936 101 T HA 0.359 4.728 4.350 0.031 0.000 0.282 101 T C 0.922 175.636 174.700 0.022 0.000 1.003 101 T CA -0.322 61.788 62.100 0.017 0.000 1.005 101 T CB 1.668 70.544 68.868 0.013 0.000 1.097 101 T HN 0.715 nan 8.240 nan 0.000 0.532 102 E N -0.130 120.080 120.200 0.017 0.000 2.150 102 E HA -0.182 4.186 4.350 0.031 0.000 0.193 102 E C 1.713 178.327 176.600 0.023 0.000 0.985 102 E CA 1.027 57.437 56.400 0.016 0.000 0.814 102 E CB -0.010 29.696 29.700 0.010 0.000 0.752 102 E HN 0.723 nan 8.360 nan 0.000 0.466 103 E N 0.901 121.113 120.200 0.020 0.000 2.106 103 E HA -0.157 4.212 4.350 0.031 0.000 0.192 103 E C 1.488 178.102 176.600 0.023 0.000 0.984 103 E CA 1.350 57.762 56.400 0.020 0.000 0.806 103 E CB -0.064 29.645 29.700 0.015 0.000 0.750 103 E HN 0.307 nan 8.360 nan 0.000 0.458 104 D N -0.134 120.281 120.400 0.025 0.000 2.097 104 D HA -0.150 4.508 4.640 0.031 0.000 0.195 104 D C 2.060 178.389 176.300 0.049 0.000 0.989 104 D CA 0.863 54.879 54.000 0.027 0.000 0.827 104 D CB -0.211 40.605 40.800 0.027 0.000 0.966 104 D HN 0.233 nan 8.370 nan 0.000 0.456 105 L N 0.668 121.936 121.223 0.075 0.000 2.017 105 L HA -0.188 4.171 4.340 0.031 0.000 0.208 105 L C 2.462 179.417 176.870 0.141 0.000 1.073 105 L CA 1.293 56.223 54.840 0.151 0.000 0.745 105 L CB -0.367 41.749 42.059 0.096 0.000 0.894 105 L HN -0.020 nan 8.230 nan 0.000 0.432 106 K N -0.358 120.076 120.400 0.057 0.000 2.063 106 K HA -0.260 4.078 4.320 0.031 0.000 0.208 106 K C 2.160 178.752 176.600 -0.013 0.000 1.048 106 K CA 1.573 57.876 56.287 0.027 0.000 0.928 106 K CB -0.192 32.331 32.500 0.037 0.000 0.713 106 K HN 0.332 nan 8.250 nan 0.000 0.442 107 Q N 1.125 120.925 119.800 0.000 0.000 1.993 107 Q HA -0.164 4.195 4.340 0.031 0.000 0.202 107 Q C 2.191 178.155 176.000 -0.061 0.000 0.984 107 Q CA 1.437 57.227 55.803 -0.021 0.000 0.837 107 Q CB -0.091 28.643 28.738 -0.006 0.000 0.902 107 Q HN 0.361 nan 8.270 nan 0.000 0.423 108 I N -0.181 120.357 120.570 -0.053 0.000 2.315 108 I HA -0.277 3.912 4.170 0.031 0.000 0.248 108 I C 1.538 177.500 176.117 -0.260 0.000 1.117 108 I CA 1.134 62.361 61.300 -0.121 0.000 1.404 108 I CB -0.010 37.927 38.000 -0.104 0.000 1.071 108 I HN 0.328 nan 8.210 nan 0.000 0.419 109 Y N -0.084 120.042 120.300 -0.290 0.000 2.352 109 Y HA -0.229 4.338 4.550 0.029 0.000 0.292 109 Y C 2.957 178.299 175.900 -0.930 0.000 1.136 109 Y CA 1.696 59.485 58.100 -0.519 0.000 1.227 109 Y CB -0.359 37.777 38.460 -0.541 0.000 0.991 109 Y HN 0.194 nan 8.280 nan 0.000 0.545 110 S N -0.704 114.611 115.700 -0.642 0.000 2.355 110 S HA -0.135 4.354 4.470 0.031 0.000 0.222 110 S C 2.042 176.523 174.600 -0.198 0.000 1.031 110 S CA 1.567 59.463 58.200 -0.508 0.000 0.993 110 S CB -0.598 62.519 63.200 -0.139 0.000 0.859 110 S HN 0.176 nan 8.310 nan 0.000 0.453 111 V N 2.127 121.959 119.914 -0.136 0.000 2.488 111 V HA 0.009 4.148 4.120 0.031 0.000 0.246 111 V C 1.982 178.038 176.094 -0.065 0.000 1.046 111 V CA 1.684 63.952 62.300 -0.054 0.000 1.053 111 V CB -0.848 30.953 31.823 -0.036 0.000 0.679 111 V HN 0.422 nan 8.190 nan 0.000 0.458 112 N N -0.707 117.908 118.700 -0.142 0.000 2.405 112 N HA 0.049 4.808 4.740 0.031 0.000 0.175 112 N C 1.275 176.709 175.510 -0.126 0.000 1.051 112 N CA 0.700 53.660 53.050 -0.150 0.000 0.899 112 N CB 0.788 39.130 38.487 -0.241 0.000 1.000 112 N HN 0.367 nan 8.380 nan 0.000 0.451 113 V N -0.791 119.062 119.914 -0.102 0.000 3.054 113 V HA 0.116 4.254 4.120 0.031 0.000 0.227 113 V C 1.319 177.605 176.094 0.320 0.000 1.252 113 V CA 0.213 62.578 62.300 0.109 0.000 1.279 113 V CB -0.306 31.661 31.823 0.240 0.000 1.118 113 V HN -0.053 nan 8.190 nan 0.000 0.504 114 F N 2.526 122.449 119.950 -0.045 0.000 2.202 114 F HA -0.158 4.387 4.527 0.029 0.000 0.301 114 F C 2.832 178.208 175.800 -0.706 0.000 1.082 114 F CA 1.464 59.236 58.000 -0.380 0.000 1.313 114 F CB -1.626 37.117 39.000 -0.428 0.000 1.024 114 F HN 0.360 nan 8.300 nan 0.000 0.495 115 S N 0.083 115.713 115.700 -0.116 0.000 2.382 115 S HA -0.133 4.355 4.470 0.031 0.000 0.228 115 S C 2.083 176.751 174.600 0.112 0.000 1.027 115 S CA 1.374 59.612 58.200 0.063 0.000 0.991 115 S CB -1.192 62.120 63.200 0.186 0.000 0.823 115 S HN 0.164 nan 8.310 nan 0.000 0.469 116 V N 0.685 120.634 119.914 0.058 0.000 2.427 116 V HA -0.059 4.080 4.120 0.031 0.000 0.248 116 V C 2.196 178.249 176.094 -0.070 0.000 1.051 116 V CA 1.596 63.892 62.300 -0.007 0.000 1.048 116 V CB -1.158 30.628 31.823 -0.062 0.000 0.666 116 V HN 0.387 nan 8.190 nan 0.000 0.456 117 F N -0.207 119.660 119.950 -0.139 0.000 2.102 117 F HA -0.099 4.448 4.527 0.032 0.000 0.298 117 F C 2.193 177.982 175.800 -0.018 0.000 1.105 117 F CA 1.932 59.870 58.000 -0.103 0.000 1.239 117 F CB -0.596 38.313 39.000 -0.152 0.000 0.991 117 F HN 0.061 nan 8.300 nan 0.000 0.474 118 F N -0.473 119.544 119.950 0.112 0.000 2.095 118 F HA -0.187 4.360 4.527 0.034 0.000 0.298 118 F C 2.642 178.135 175.800 -0.512 0.000 1.104 118 F CA 0.577 58.524 58.000 -0.087 0.000 1.232 118 F CB -1.208 37.834 39.000 0.071 0.000 0.987 118 F HN 0.021 nan 8.300 nan 0.000 0.475 119 G N 0.797 109.206 108.800 -0.653 0.000 2.421 119 G HA2 -0.225 3.753 3.960 0.031 0.000 0.216 119 G HA3 -0.225 3.753 3.960 0.031 0.000 0.216 119 G C 1.594 176.201 174.900 -0.489 0.000 1.171 119 G CA 0.887 45.262 45.100 -1.208 0.000 0.775 119 G HN 0.310 nan 8.290 nan 0.000 0.543 120 I N 0.432 120.855 120.570 -0.246 0.000 2.208 120 I HA -0.257 3.932 4.170 0.031 0.000 0.245 120 I C 3.050 179.094 176.117 -0.122 0.000 1.097 120 I CA 1.340 62.555 61.300 -0.142 0.000 1.363 120 I CB -0.285 37.642 38.000 -0.122 0.000 1.051 120 I HN 0.290 nan 8.210 nan 0.000 0.413 121 Q N 0.563 120.308 119.800 -0.092 0.000 2.046 121 Q HA -0.153 4.205 4.340 0.031 0.000 0.200 121 Q C 2.507 178.425 176.000 -0.137 0.000 0.975 121 Q CA 1.711 57.481 55.803 -0.056 0.000 0.836 121 Q CB -0.312 28.438 28.738 0.020 0.000 0.896 121 Q HN 0.564 nan 8.270 nan 0.000 0.428 122 A N 1.299 123.986 122.820 -0.221 0.000 1.877 122 A HA -0.138 4.201 4.320 0.031 0.000 0.216 122 A C 2.337 179.705 177.584 -0.360 0.000 1.186 122 A CA 1.657 53.536 52.037 -0.265 0.000 0.620 122 A CB -0.937 17.891 19.000 -0.287 0.000 0.822 122 A HN 0.395 nan 8.150 nan 0.000 0.443 123 A N -0.696 121.884 122.820 -0.399 0.000 1.883 123 A HA -0.147 4.192 4.320 0.031 0.000 0.217 123 A C 2.514 179.549 177.584 -0.915 0.000 1.186 123 A CA 2.344 54.013 52.037 -0.612 0.000 0.624 123 A CB -1.087 17.678 19.000 -0.391 0.000 0.822 123 A HN 0.637 nan 8.150 nan 0.000 0.444 124 S N -0.640 114.815 115.700 -0.408 0.000 2.370 124 S HA -0.206 4.282 4.470 0.031 0.000 0.226 124 S C 2.177 176.757 174.600 -0.033 0.000 1.033 124 S CA 1.642 59.783 58.200 -0.097 0.000 1.011 124 S CB -0.325 62.928 63.200 0.088 0.000 0.852 124 S HN 0.619 nan 8.310 nan 0.000 0.457 125 R N 0.378 120.813 120.500 -0.109 0.000 2.075 125 R HA 0.025 4.384 4.340 0.031 0.000 0.232 125 R C 2.464 178.716 176.300 -0.080 0.000 1.126 125 R CA 1.469 57.533 56.100 -0.060 0.000 0.963 125 R CB -0.262 29.987 30.300 -0.085 0.000 0.858 125 R HN 0.236 nan 8.270 nan 0.000 0.435 126 K N 0.733 121.001 120.400 -0.221 0.000 2.097 126 K HA -0.049 4.290 4.320 0.031 0.000 0.205 126 K C 1.586 178.202 176.600 0.026 0.000 1.050 126 K CA 1.451 57.621 56.287 -0.195 0.000 0.938 126 K CB -0.258 31.962 32.500 -0.468 0.000 0.718 126 K HN 0.117 nan 8.250 nan 0.000 0.442 127 F N 0.756 120.725 119.950 0.032 0.000 2.102 127 F HA -0.207 4.338 4.527 0.030 0.000 0.298 127 F C 1.849 177.717 175.800 0.114 0.000 1.105 127 F CA 0.726 58.741 58.000 0.025 0.000 1.239 127 F CB -0.160 38.646 39.000 -0.323 0.000 0.991 127 F HN 0.093 nan 8.300 nan 0.000 0.474 128 D N 0.326 120.927 120.400 0.335 0.000 2.144 128 D HA -0.151 4.508 4.640 0.031 0.000 0.199 128 D C 1.970 178.358 176.300 0.146 0.000 0.984 128 D CA 1.189 55.335 54.000 0.243 0.000 0.834 128 D CB -0.448 40.468 40.800 0.193 0.000 0.955 128 D HN 0.396 nan 8.370 nan 0.000 0.465 129 E N 0.185 120.449 120.200 0.106 0.000 2.077 129 E HA -0.090 4.279 4.350 0.031 0.000 0.193 129 E C 2.244 178.894 176.600 0.083 0.000 0.989 129 E CA 0.540 56.980 56.400 0.068 0.000 0.800 129 E CB -0.080 29.639 29.700 0.030 0.000 0.746 129 E HN 0.289 nan 8.360 nan 0.000 0.452 130 L N -0.459 120.834 121.223 0.117 0.000 2.313 130 L HA 0.063 4.421 4.340 0.031 0.000 0.214 130 L C 1.326 178.265 176.870 0.115 0.000 1.119 130 L CA 0.545 55.457 54.840 0.121 0.000 0.809 130 L CB -0.284 41.874 42.059 0.166 0.000 0.933 130 L HN 0.321 nan 8.230 nan 0.000 0.449 131 G N 0.729 109.609 108.800 0.134 0.000 2.204 131 G HA2 -0.195 3.784 3.960 0.031 0.000 0.244 131 G HA3 -0.195 3.784 3.960 0.031 0.000 0.244 131 G C -0.236 174.733 174.900 0.114 0.000 1.062 131 G CA 0.010 45.177 45.100 0.112 0.000 0.798 131 G HN 0.100 nan 8.290 nan 0.000 0.496 132 V N -0.451 119.558 119.914 0.159 0.000 2.815 132 V HA 0.576 4.715 4.120 0.031 0.000 0.314 132 V C 0.381 176.529 176.094 0.090 0.000 1.064 132 V CA -1.093 61.265 62.300 0.096 0.000 0.952 132 V CB 2.110 33.984 31.823 0.085 0.000 1.020 132 V HN 0.255 nan 8.190 nan 0.000 0.439 133 K N 2.508 122.904 120.400 -0.007 0.000 2.266 133 K HA 0.530 4.869 4.320 0.031 0.000 0.274 133 K C 0.317 176.725 176.600 -0.320 0.000 1.090 133 K CA -0.134 56.180 56.287 0.045 0.000 0.925 133 K CB 1.372 33.887 32.500 0.024 0.000 1.225 133 K HN 0.925 nan 8.250 nan 0.000 0.458 134 G N 2.311 110.538 108.800 -0.956 0.000 2.522 134 G HA2 0.318 4.297 3.960 0.031 0.000 0.304 134 G HA3 0.318 4.297 3.960 0.031 0.000 0.304 134 G C -0.743 173.726 174.900 -0.718 0.000 1.210 134 G CA -0.593 43.490 45.100 -1.696 0.000 0.960 134 G HN 0.404 nan 8.290 nan 0.000 0.497 135 K N -0.022 120.110 120.400 -0.446 0.000 2.376 135 K HA 0.448 4.787 4.320 0.031 0.000 0.257 135 K C -0.952 175.662 176.600 0.023 0.000 0.939 135 K CA -0.365 55.841 56.287 -0.136 0.000 0.809 135 K CB 2.392 34.812 32.500 -0.134 0.000 1.121 135 K HN 0.290 nan 8.250 nan 0.000 0.425 136 I N 4.625 125.234 120.570 0.066 0.000 2.378 136 I HA 0.413 4.602 4.170 0.031 0.000 0.291 136 I C -0.430 175.706 176.117 0.032 0.000 0.992 136 I CA -0.816 60.535 61.300 0.085 0.000 1.154 136 I CB 1.260 39.319 38.000 0.098 0.000 1.315 136 I HN 0.405 nan 8.210 nan 0.000 0.448 137 I N 6.202 126.798 120.570 0.043 0.000 2.410 137 I HA 0.343 4.532 4.170 0.031 0.000 0.286 137 I C -0.659 175.507 176.117 0.081 0.000 1.009 137 I CA -0.643 60.703 61.300 0.076 0.000 1.111 137 I CB 1.321 39.390 38.000 0.115 0.000 1.262 137 I HN 0.518 nan 8.210 nan 0.000 0.443 138 N N 4.406 123.091 118.700 -0.024 0.000 2.456 138 N HA 0.516 5.274 4.740 0.031 0.000 0.296 138 N C -0.358 174.852 175.510 -0.499 0.000 1.102 138 N CA -0.596 52.364 53.050 -0.150 0.000 0.924 138 N CB 2.291 40.688 38.487 -0.150 0.000 1.186 138 N HN 0.625 nan 8.380 nan 0.000 0.492 139 A N 0.889 123.384 122.820 -0.543 0.000 2.539 139 A HA 0.577 4.915 4.320 0.031 0.000 0.306 139 A C 0.627 177.900 177.584 -0.519 0.000 1.392 139 A CA -0.394 51.102 52.037 -0.902 0.000 1.060 139 A CB -0.561 18.223 19.000 -0.360 0.000 1.134 139 A HN 0.753 nan 8.150 nan 0.000 0.542 140 A N 2.210 124.716 122.820 -0.522 0.000 3.337 140 A HA 0.918 5.257 4.320 0.031 0.000 0.173 140 A C 0.681 178.152 177.584 -0.188 0.000 1.986 140 A CA 0.257 52.119 52.037 -0.292 0.000 0.954 140 A CB 0.246 19.105 19.000 -0.235 0.000 1.899 140 A HN 2.059 nan 8.150 nan 0.000 0.732 141 S N -3.099 112.536 115.700 -0.108 0.000 2.710 141 S HA 0.192 4.681 4.470 0.031 0.000 0.274 141 S C 0.590 175.212 174.600 0.037 0.000 1.029 141 S CA 0.023 58.229 58.200 0.010 0.000 0.864 141 S CB -0.639 62.603 63.200 0.070 0.000 1.103 141 S HN 1.414 nan 8.310 nan 0.000 0.460 142 I N 0.989 121.629 120.570 0.117 0.000 2.423 142 I HA 0.103 4.292 4.170 0.031 0.000 0.254 142 I C 2.035 178.349 176.117 0.327 0.000 1.151 142 I CA 1.808 63.218 61.300 0.182 0.000 1.421 142 I CB -0.792 37.355 38.000 0.246 0.000 1.079 142 I HN 0.579 nan 8.210 nan 0.000 0.431 143 A N 1.136 124.176 122.820 0.366 0.000 2.216 143 A HA 0.305 4.643 4.320 0.031 0.000 0.214 143 A C 2.310 180.060 177.584 0.277 0.000 1.160 143 A CA 1.223 53.569 52.037 0.515 0.000 0.725 143 A CB -0.589 18.688 19.000 0.462 0.000 0.784 143 A HN 0.612 nan 8.150 nan 0.000 0.472 144 A N -1.046 121.748 122.820 -0.043 0.000 2.267 144 A HA 0.369 4.708 4.320 0.031 0.000 0.213 144 A C 1.516 178.477 177.584 -1.038 0.000 1.192 144 A CA 0.505 52.243 52.037 -0.500 0.000 0.851 144 A CB -0.003 18.783 19.000 -0.356 0.000 0.881 144 A HN 0.365 nan 8.150 nan 0.000 0.494 145 I N -1.473 118.841 120.570 -0.425 0.000 3.883 145 I HA 0.165 4.354 4.170 0.031 0.000 0.305 145 I C 0.723 176.851 176.117 0.018 0.000 1.247 145 I CA 0.838 61.966 61.300 -0.287 0.000 1.350 145 I CB -0.390 37.544 38.000 -0.109 0.000 1.194 145 I HN 0.362 nan 8.210 nan 0.000 0.441 146 Q N 1.107 120.998 119.800 0.152 0.000 2.275 146 Q HA 0.518 4.876 4.340 0.031 0.000 0.266 146 Q C -0.239 175.820 176.000 0.099 0.000 1.002 146 Q CA -0.440 55.427 55.803 0.106 0.000 0.761 146 Q CB 2.482 31.125 28.738 -0.159 0.000 1.255 146 Q HN 0.309 nan 8.270 nan 0.000 0.446 147 G N 2.446 111.339 108.800 0.155 0.000 2.432 147 G HA2 0.278 4.256 3.960 0.031 0.000 0.239 147 G HA3 0.278 4.256 3.960 0.031 0.000 0.239 147 G C -0.885 173.968 174.900 -0.078 0.000 1.291 147 G CA 0.022 45.186 45.100 0.107 0.000 0.863 147 G HN 0.459 nan 8.290 nan 0.000 0.560 148 F N 1.827 121.869 119.950 0.153 0.000 2.458 148 F HA 0.402 4.950 4.527 0.035 0.000 0.336 148 F C -1.824 174.047 175.800 0.118 0.000 1.114 148 F CA -2.016 56.074 58.000 0.149 0.000 0.987 148 F CB 2.510 41.638 39.000 0.214 0.000 1.130 148 F HN 0.236 nan 8.300 nan 0.000 0.458 149 P HA 0.275 nan 4.420 nan 0.000 0.269 149 P C 0.583 178.003 177.300 0.199 0.000 1.209 149 P CA 0.274 63.476 63.100 0.171 0.000 0.776 149 P CB 0.558 32.334 31.700 0.126 0.000 0.876 150 I N -1.287 119.361 120.570 0.130 0.000 4.918 150 I HA -0.295 3.893 4.170 0.031 0.000 0.150 150 I C 0.175 176.336 176.117 0.073 0.000 1.706 150 I CA 0.931 62.288 61.300 0.094 0.000 1.277 150 I CB -1.168 36.893 38.000 0.101 0.000 2.725 150 I HN 0.267 nan 8.210 nan 0.000 0.213 151 L N 0.743 122.042 121.223 0.128 0.000 3.255 151 L HA 0.244 4.603 4.340 0.031 0.000 0.293 151 L C 1.639 178.624 176.870 0.191 0.000 1.302 151 L CA 0.974 55.887 54.840 0.122 0.000 0.977 151 L CB 0.684 42.805 42.059 0.103 0.000 1.390 151 L HN 0.284 nan 8.230 nan 0.000 0.588 152 S N -0.362 115.422 115.700 0.139 0.000 2.359 152 S HA -0.226 4.262 4.470 0.031 0.000 0.224 152 S C 2.186 176.851 174.600 0.107 0.000 1.035 152 S CA 1.147 59.415 58.200 0.114 0.000 1.018 152 S CB -0.320 62.923 63.200 0.072 0.000 0.876 152 S HN 0.367 nan 8.310 nan 0.000 0.448 153 A N 0.990 123.870 122.820 0.101 0.000 1.883 153 A HA -0.073 4.266 4.320 0.031 0.000 0.217 153 A C 2.124 179.732 177.584 0.041 0.000 1.186 153 A CA 1.756 53.846 52.037 0.089 0.000 0.624 153 A CB -1.429 17.618 19.000 0.079 0.000 0.822 153 A HN 0.685 nan 8.150 nan 0.000 0.444 154 Y N 1.322 121.592 120.300 -0.050 0.000 2.128 154 Y HA -0.214 4.355 4.550 0.032 0.000 0.284 154 Y C 2.788 178.680 175.900 -0.012 0.000 1.154 154 Y CA 1.838 59.893 58.100 -0.075 0.000 1.149 154 Y CB -0.531 37.886 38.460 -0.072 0.000 0.976 154 Y HN 0.305 nan 8.280 nan 0.000 0.505 155 S N -0.469 115.321 115.700 0.150 0.000 2.365 155 S HA -0.274 4.215 4.470 0.031 0.000 0.225 155 S C 2.075 176.758 174.600 0.138 0.000 1.039 155 S CA 2.231 60.538 58.200 0.178 0.000 1.033 155 S CB -1.059 62.312 63.200 0.285 0.000 0.887 155 S HN 0.801 nan 8.310 nan 0.000 0.447 156 T N 1.104 115.693 114.554 0.059 0.000 2.720 156 T HA -0.172 4.197 4.350 0.031 0.000 0.268 156 T C 2.079 176.801 174.700 0.036 0.000 1.037 156 T CA 1.957 64.105 62.100 0.079 0.000 1.144 156 T CB -1.385 67.574 68.868 0.151 0.000 0.864 156 T HN 0.611 nan 8.240 nan 0.000 0.444 157 T N 0.183 114.576 114.554 -0.268 0.000 2.821 157 T HA -0.005 4.364 4.350 0.031 0.000 0.267 157 T C 1.988 176.548 174.700 -0.233 0.000 1.046 157 T CA 0.678 62.511 62.100 -0.445 0.000 1.139 157 T CB -0.312 68.148 68.868 -0.681 0.000 0.871 157 T HN 0.191 nan 8.240 nan 0.000 0.454 158 K N 0.458 120.700 120.400 -0.264 0.000 2.148 158 K HA 0.148 4.487 4.320 0.031 0.000 0.204 158 K C 1.861 178.405 176.600 -0.095 0.000 1.050 158 K CA 0.688 56.833 56.287 -0.237 0.000 0.942 158 K CB -0.772 31.522 32.500 -0.343 0.000 0.724 158 K HN 0.430 nan 8.250 nan 0.000 0.446 159 F N 1.403 121.293 119.950 -0.101 0.000 2.186 159 F HA -0.148 4.393 4.527 0.023 0.000 0.299 159 F C 2.345 178.135 175.800 -0.016 0.000 1.090 159 F CA 1.183 59.161 58.000 -0.036 0.000 1.307 159 F CB -0.426 38.575 39.000 0.001 0.000 1.019 159 F HN 0.008 nan 8.300 nan 0.000 0.489 160 A N -0.516 122.413 122.820 0.180 0.000 1.933 160 A HA -0.123 4.215 4.320 0.031 0.000 0.218 160 A C 2.331 179.948 177.584 0.055 0.000 1.175 160 A CA 1.782 53.916 52.037 0.161 0.000 0.628 160 A CB -1.176 17.968 19.000 0.240 0.000 0.814 160 A HN 0.168 nan 8.150 nan 0.000 0.444 161 V N 0.108 120.005 119.914 -0.029 0.000 2.407 161 V HA -0.246 3.892 4.120 0.031 0.000 0.248 161 V C 2.632 178.656 176.094 -0.117 0.000 1.055 161 V CA 2.223 64.462 62.300 -0.101 0.000 1.049 161 V CB -0.819 30.914 31.823 -0.151 0.000 0.662 161 V HN 0.696 nan 8.190 nan 0.000 0.455 162 R N 0.411 120.840 120.500 -0.118 0.000 2.073 162 R HA -0.141 4.217 4.340 0.031 0.000 0.234 162 R C 2.342 178.594 176.300 -0.079 0.000 1.134 162 R CA 1.958 57.979 56.100 -0.132 0.000 0.952 162 R CB -0.787 29.388 30.300 -0.208 0.000 0.850 162 R HN 0.506 nan 8.270 nan 0.000 0.433 163 G N 1.217 110.000 108.800 -0.028 0.000 2.408 163 G HA2 -0.248 3.730 3.960 0.031 0.000 0.217 163 G HA3 -0.248 3.730 3.960 0.031 0.000 0.217 163 G C 1.314 176.193 174.900 -0.036 0.000 1.150 163 G CA 0.620 45.720 45.100 0.001 0.000 0.776 163 G HN 0.319 nan 8.290 nan 0.000 0.542 164 L N 1.107 122.281 121.223 -0.081 0.000 2.046 164 L HA 0.003 4.362 4.340 0.031 0.000 0.208 164 L C 2.849 179.611 176.870 -0.180 0.000 1.077 164 L CA 2.553 57.271 54.840 -0.203 0.000 0.747 164 L CB -1.106 40.730 42.059 -0.372 0.000 0.896 164 L HN 0.171 nan 8.230 nan 0.000 0.432 165 T N -0.505 113.964 114.554 -0.143 0.000 2.720 165 T HA -0.247 4.121 4.350 0.031 0.000 0.268 165 T C 1.820 176.472 174.700 -0.081 0.000 1.037 165 T CA 1.960 63.992 62.100 -0.112 0.000 1.144 165 T CB -0.198 68.609 68.868 -0.101 0.000 0.864 165 T HN 0.510 nan 8.240 nan 0.000 0.444 166 Q N 0.393 120.153 119.800 -0.067 0.000 2.046 166 Q HA 0.038 4.397 4.340 0.031 0.000 0.200 166 Q C 2.785 178.761 176.000 -0.040 0.000 0.975 166 Q CA 1.340 57.116 55.803 -0.045 0.000 0.836 166 Q CB -0.301 28.418 28.738 -0.031 0.000 0.896 166 Q HN 0.552 nan 8.270 nan 0.000 0.428 167 A N 1.262 124.056 122.820 -0.043 0.000 1.858 167 A HA -0.122 4.216 4.320 0.031 0.000 0.216 167 A C 2.330 179.891 177.584 -0.038 0.000 1.190 167 A CA 1.648 53.668 52.037 -0.029 0.000 0.617 167 A CB -0.930 18.060 19.000 -0.017 0.000 0.827 167 A HN 0.392 nan 8.150 nan 0.000 0.443 168 A N -0.150 122.628 122.820 -0.071 0.000 1.902 168 A HA 0.132 4.471 4.320 0.031 0.000 0.217 168 A C 2.507 180.077 177.584 -0.024 0.000 1.181 168 A CA 2.212 54.213 52.037 -0.059 0.000 0.623 168 A CB -1.054 17.882 19.000 -0.107 0.000 0.818 168 A HN 1.087 nan 8.150 nan 0.000 0.443 169 A N -0.602 122.199 122.820 -0.032 0.000 1.883 169 A HA -0.254 4.084 4.320 0.031 0.000 0.217 169 A C 2.134 179.704 177.584 -0.023 0.000 1.186 169 A CA 1.823 53.846 52.037 -0.023 0.000 0.624 169 A CB -0.645 18.333 19.000 -0.036 0.000 0.822 169 A HN 0.658 nan 8.150 nan 0.000 0.444 170 Q N -1.073 118.712 119.800 -0.025 0.000 2.119 170 Q HA -0.171 4.187 4.340 0.031 0.000 0.201 170 Q C 2.093 178.084 176.000 -0.015 0.000 0.972 170 Q CA 1.520 57.309 55.803 -0.023 0.000 0.847 170 Q CB -0.125 28.602 28.738 -0.019 0.000 0.903 170 Q HN 0.810 nan 8.270 nan 0.000 0.433 171 E N 0.393 120.590 120.200 -0.006 0.000 2.107 171 E HA -0.104 4.265 4.350 0.031 0.000 0.191 171 E C 1.506 178.109 176.600 0.005 0.000 0.982 171 E CA 0.611 57.012 56.400 0.003 0.000 0.809 171 E CB 0.197 29.905 29.700 0.013 0.000 0.756 171 E HN 0.298 nan 8.360 nan 0.000 0.459 172 L N -0.223 121.008 121.223 0.014 0.000 2.592 172 L HA 0.176 4.535 4.340 0.031 0.000 0.227 172 L C 2.242 179.094 176.870 -0.029 0.000 1.127 172 L CA 0.113 54.968 54.840 0.025 0.000 0.884 172 L CB -0.037 42.093 42.059 0.118 0.000 1.065 172 L HN 0.112 nan 8.230 nan 0.000 0.457 173 A N 1.787 124.588 122.820 -0.031 0.000 1.917 173 A HA -0.140 4.199 4.320 0.031 0.000 0.219 173 A C 0.160 177.700 177.584 -0.073 0.000 1.182 173 A CA 1.731 53.737 52.037 -0.051 0.000 0.633 173 A CB -1.700 17.271 19.000 -0.049 0.000 0.819 173 A HN 0.312 nan 8.150 nan 0.000 0.448 174 P HA -0.141 nan 4.420 nan 0.000 0.220 174 P C 0.758 177.993 177.300 -0.108 0.000 1.148 174 P CA 1.271 64.331 63.100 -0.067 0.000 0.803 174 P CB -0.116 31.557 31.700 -0.045 0.000 0.782 175 K N -1.230 119.058 120.400 -0.187 0.000 2.418 175 K HA 0.173 4.511 4.320 0.031 0.000 0.195 175 K C 1.356 177.710 176.600 -0.410 0.000 1.035 175 K CA 0.693 56.782 56.287 -0.330 0.000 1.003 175 K CB -0.257 31.921 32.500 -0.537 0.000 0.793 175 K HN 0.175 nan 8.250 nan 0.000 0.494 176 G N 1.635 110.279 108.800 -0.260 0.000 2.157 176 G HA2 -0.249 3.730 3.960 0.031 0.000 0.239 176 G HA3 -0.249 3.730 3.960 0.031 0.000 0.239 176 G C -0.366 174.501 174.900 -0.054 0.000 0.982 176 G CA -0.101 44.917 45.100 -0.136 0.000 0.650 176 G HN 0.504 nan 8.290 nan 0.000 0.527 177 H N 0.924 119.979 119.070 -0.025 0.000 2.511 177 H HA 0.560 5.134 4.556 0.030 0.000 0.346 177 H C 0.751 176.058 175.328 -0.035 0.000 1.128 177 H CA 0.134 56.157 56.048 -0.040 0.000 1.342 177 H CB 1.190 30.994 29.762 0.071 0.000 1.470 177 H HN 0.343 nan 8.280 nan 0.000 0.546 178 T N -0.412 114.187 114.554 0.074 0.000 2.912 178 T HA 0.602 4.971 4.350 0.031 0.000 0.288 178 T C -0.574 174.139 174.700 0.022 0.000 1.030 178 T CA -0.918 61.190 62.100 0.014 0.000 1.020 178 T CB 1.449 70.296 68.868 -0.036 0.000 1.056 178 T HN 0.292 nan 8.240 nan 0.000 0.480 179 V N 2.925 122.839 119.914 -0.000 0.000 2.524 179 V HA 0.578 4.716 4.120 0.031 0.000 0.297 179 V C -0.841 175.238 176.094 -0.025 0.000 1.035 179 V CA -0.855 61.441 62.300 -0.007 0.000 0.867 179 V CB 1.420 33.235 31.823 -0.014 0.000 1.004 179 V HN 0.958 nan 8.190 nan 0.000 0.426 180 N N 2.027 120.715 118.700 -0.021 0.000 2.697 180 N HA 0.914 5.673 4.740 0.031 0.000 0.272 180 N C -0.774 174.730 175.510 -0.010 0.000 1.381 180 N CA -0.408 52.634 53.050 -0.014 0.000 0.797 180 N CB 2.671 41.157 38.487 -0.001 0.000 1.523 180 N HN 0.820 nan 8.380 nan 0.000 0.518 181 A N 0.044 122.860 122.820 -0.006 0.000 2.539 181 A HA 0.672 5.010 4.320 0.031 0.000 0.296 181 A C -1.853 175.748 177.584 0.029 0.000 1.073 181 A CA -0.674 51.328 52.037 -0.057 0.000 0.700 181 A CB 0.921 19.830 19.000 -0.151 0.000 1.296 181 A HN 0.614 nan 8.150 nan 0.000 0.405 182 Y N -1.025 119.272 120.300 -0.006 0.000 2.409 182 Y HA 0.792 5.361 4.550 0.031 0.000 0.339 182 Y C 0.033 175.934 175.900 0.001 0.000 1.033 182 Y CA -1.060 57.045 58.100 0.009 0.000 1.094 182 Y CB 1.851 40.323 38.460 0.020 0.000 1.210 182 Y HN 0.858 nan 8.280 nan 0.000 0.456 183 A N 5.293 128.183 122.820 0.117 0.000 2.586 183 A HA 0.550 4.889 4.320 0.031 0.000 0.320 183 A C -2.997 174.650 177.584 0.106 0.000 1.281 183 A CA -1.800 50.265 52.037 0.047 0.000 0.775 183 A CB 0.182 19.176 19.000 -0.010 0.000 1.122 183 A HN 0.584 nan 8.150 nan 0.000 0.470 184 P HA 0.346 nan 4.420 nan 0.000 0.278 184 P C 0.693 178.063 177.300 0.117 0.000 1.258 184 P CA 0.144 63.330 63.100 0.143 0.000 0.811 184 P CB 1.595 33.408 31.700 0.189 0.000 1.063 185 G N 1.126 109.979 108.800 0.088 0.000 2.964 185 G HA2 0.229 4.207 3.960 0.031 0.000 0.191 185 G HA3 0.229 4.207 3.960 0.031 0.000 0.191 185 G C -0.028 174.933 174.900 0.103 0.000 1.978 185 G CA -0.147 44.999 45.100 0.077 0.000 0.861 185 G HN 0.426 nan 8.290 nan 0.000 0.584 186 I N 2.153 122.727 120.570 0.006 0.000 2.307 186 I HA 0.330 4.519 4.170 0.031 0.000 0.287 186 I C -0.519 175.571 176.117 -0.045 0.000 1.054 186 I CA -0.629 60.604 61.300 -0.111 0.000 1.218 186 I CB 0.590 38.296 38.000 -0.489 0.000 1.398 186 I HN -0.156 nan 8.210 nan 0.000 0.475 187 V N 5.019 125.020 119.914 0.146 0.000 2.328 187 V HA 0.388 4.527 4.120 0.031 0.000 0.278 187 V C 1.198 177.433 176.094 0.236 0.000 1.021 187 V CA -0.792 61.610 62.300 0.171 0.000 0.838 187 V CB 1.343 33.268 31.823 0.170 0.000 0.999 187 V HN 0.877 nan 8.190 nan 0.000 0.447 188 G N 3.892 112.810 108.800 0.196 0.000 2.819 188 G HA2 0.299 4.278 3.960 0.031 0.000 0.272 188 G HA3 0.299 4.278 3.960 0.031 0.000 0.272 188 G C 0.583 175.494 174.900 0.018 0.000 0.701 188 G CA 0.574 45.706 45.100 0.053 0.000 2.095 188 G HN 0.808 nan 8.290 nan 0.000 0.577 189 T N -2.313 112.296 114.554 0.092 0.000 2.819 189 T HA 0.590 4.959 4.350 0.031 0.000 0.271 189 T C 1.811 176.532 174.700 0.035 0.000 0.986 189 T CA 0.175 62.307 62.100 0.053 0.000 0.989 189 T CB 1.391 70.305 68.868 0.075 0.000 1.396 189 T HN 0.153 nan 8.240 nan 0.000 0.597 190 G N -0.193 108.615 108.800 0.013 0.000 2.432 190 G HA2 -0.165 3.814 3.960 0.031 0.000 0.219 190 G HA3 -0.165 3.814 3.960 0.031 0.000 0.219 190 G C 1.431 176.319 174.900 -0.019 0.000 1.135 190 G CA 0.966 46.061 45.100 -0.010 0.000 0.767 190 G HN 0.754 nan 8.290 nan 0.000 0.550 191 M N -1.260 118.332 119.600 -0.013 0.000 2.159 191 M HA -0.011 4.488 4.480 0.031 0.000 0.263 191 M C 2.242 178.452 176.300 -0.149 0.000 1.063 191 M CA 1.399 56.644 55.300 -0.091 0.000 1.110 191 M CB -0.087 32.457 32.600 -0.093 0.000 1.374 191 M HN 0.406 nan 8.290 nan 0.000 0.411 192 W N 0.867 122.110 121.300 -0.096 0.000 2.658 192 W HA -0.020 4.656 4.660 0.027 0.000 0.263 192 W C 1.972 178.414 176.519 -0.128 0.000 1.274 192 W CA 0.742 58.034 57.345 -0.088 0.000 1.343 192 W CB 0.225 29.702 29.460 0.028 0.000 1.106 192 W HN 0.283 nan 8.180 nan 0.000 0.615 193 E N -0.106 120.137 120.200 0.072 0.000 2.051 193 E HA -0.337 4.032 4.350 0.031 0.000 0.192 193 E C 1.960 178.543 176.600 -0.028 0.000 0.991 193 E CA 1.503 57.900 56.400 -0.005 0.000 0.799 193 E CB -0.469 29.204 29.700 -0.045 0.000 0.748 193 E HN 0.376 nan 8.360 nan 0.000 0.449 194 Q N 1.068 120.819 119.800 -0.080 0.000 2.061 194 Q HA -0.214 4.145 4.340 0.031 0.000 0.204 194 Q C 2.245 178.124 176.000 -0.201 0.000 0.984 194 Q CA 1.523 57.248 55.803 -0.130 0.000 0.846 194 Q CB -0.144 28.503 28.738 -0.151 0.000 0.902 194 Q HN 0.296 nan 8.270 nan 0.000 0.421 195 I N 1.367 121.723 120.570 -0.355 0.000 2.163 195 I HA -0.285 3.903 4.170 0.031 0.000 0.243 195 I C 2.498 178.404 176.117 -0.352 0.000 1.085 195 I CA 1.646 62.598 61.300 -0.580 0.000 1.347 195 I CB -0.575 36.620 38.000 -1.343 0.000 1.044 195 I HN 0.455 nan 8.210 nan 0.000 0.408 196 D N 1.235 121.597 120.400 -0.064 0.000 2.117 196 D HA -0.192 4.467 4.640 0.031 0.000 0.197 196 D C 2.176 178.498 176.300 0.036 0.000 0.987 196 D CA 1.596 55.686 54.000 0.149 0.000 0.829 196 D CB 0.260 41.254 40.800 0.324 0.000 0.961 196 D HN 0.337 nan 8.370 nan 0.000 0.460 197 A N 1.291 124.107 122.820 -0.008 0.000 1.858 197 A HA -0.180 4.159 4.320 0.031 0.000 0.216 197 A C 2.153 179.716 177.584 -0.034 0.000 1.190 197 A CA 1.417 53.442 52.037 -0.019 0.000 0.617 197 A CB -0.479 18.500 19.000 -0.034 0.000 0.827 197 A HN 0.189 nan 8.150 nan 0.000 0.443 198 E N 0.009 120.166 120.200 -0.072 0.000 2.106 198 E HA -0.106 4.262 4.350 0.031 0.000 0.192 198 E C 2.040 178.608 176.600 -0.054 0.000 0.984 198 E CA 0.799 57.156 56.400 -0.071 0.000 0.806 198 E CB -0.424 29.211 29.700 -0.108 0.000 0.750 198 E HN 0.670 nan 8.360 nan 0.000 0.458 199 L N 0.601 121.784 121.223 -0.066 0.000 2.201 199 L HA -0.119 4.240 4.340 0.031 0.000 0.212 199 L C 2.625 179.509 176.870 0.023 0.000 1.105 199 L CA 0.720 55.546 54.840 -0.023 0.000 0.775 199 L CB -0.317 41.720 42.059 -0.037 0.000 0.913 199 L HN 0.084 nan 8.230 nan 0.000 0.440 200 S N 0.256 115.969 115.700 0.023 0.000 2.348 200 S HA -0.205 4.284 4.470 0.031 0.000 0.221 200 S C 1.986 176.600 174.600 0.024 0.000 1.033 200 S CA 1.442 59.664 58.200 0.036 0.000 1.010 200 S CB 0.022 63.241 63.200 0.032 0.000 0.891 200 S HN 0.339 nan 8.310 nan 0.000 0.442 201 K N 0.478 120.884 120.400 0.009 0.000 2.063 201 K HA -0.066 4.273 4.320 0.031 0.000 0.208 201 K C 2.038 178.645 176.600 0.012 0.000 1.048 201 K CA 1.701 57.992 56.287 0.006 0.000 0.928 201 K CB -0.344 32.153 32.500 -0.004 0.000 0.713 201 K HN 0.439 nan 8.250 nan 0.000 0.442 202 I N 1.968 122.546 120.570 0.013 0.000 2.110 202 I HA -0.293 3.896 4.170 0.031 0.000 0.236 202 I C 2.114 178.250 176.117 0.032 0.000 1.068 202 I CA 1.672 62.984 61.300 0.020 0.000 1.333 202 I CB -0.452 37.561 38.000 0.021 0.000 1.054 202 I HN 0.353 nan 8.210 nan 0.000 0.402 203 N N 0.213 118.940 118.700 0.045 0.000 2.422 203 N HA 0.030 4.788 4.740 0.031 0.000 0.181 203 N C 1.539 177.078 175.510 0.047 0.000 1.080 203 N CA 0.789 53.871 53.050 0.054 0.000 0.893 203 N CB 0.683 39.216 38.487 0.078 0.000 0.973 203 N HN 0.457 nan 8.380 nan 0.000 0.456 204 G N 1.204 110.028 108.800 0.041 0.000 2.253 204 G HA2 -0.331 3.648 3.960 0.031 0.000 0.251 204 G HA3 -0.331 3.648 3.960 0.031 0.000 0.251 204 G C -0.038 174.886 174.900 0.041 0.000 0.998 204 G CA 0.153 45.274 45.100 0.035 0.000 0.621 204 G HN 0.390 nan 8.290 nan 0.000 0.524 205 K N 2.276 122.708 120.400 0.054 0.000 2.518 205 K HA 0.253 4.591 4.320 0.031 0.000 0.276 205 K C -1.781 174.852 176.600 0.055 0.000 0.974 205 K CA -0.297 56.026 56.287 0.060 0.000 0.986 205 K CB 0.364 32.914 32.500 0.083 0.000 0.901 205 K HN 0.275 nan 8.250 nan 0.000 0.497 206 P HA -0.033 nan 4.420 nan 0.000 0.270 206 P C 0.003 177.334 177.300 0.052 0.000 1.223 206 P CA -0.193 62.933 63.100 0.043 0.000 0.785 206 P CB 0.437 32.159 31.700 0.037 0.000 0.923 207 I N 0.963 121.557 120.570 0.040 0.000 2.775 207 I HA -0.042 4.147 4.170 0.031 0.000 0.290 207 I C 1.990 178.139 176.117 0.053 0.000 1.203 207 I CA 1.865 63.190 61.300 0.042 0.000 1.433 207 I CB -0.943 37.068 38.000 0.019 0.000 1.354 207 I HN 0.887 nan 8.210 nan 0.000 0.579 208 G N 5.281 114.127 108.800 0.078 0.000 2.320 208 G HA2 -0.329 3.650 3.960 0.031 0.000 0.242 208 G HA3 -0.329 3.650 3.960 0.031 0.000 0.242 208 G C 1.145 176.140 174.900 0.158 0.000 1.033 208 G CA 0.492 45.654 45.100 0.104 0.000 0.620 208 G HN 0.511 nan 8.290 nan 0.000 0.517 209 E N 1.146 121.419 120.200 0.122 0.000 2.077 209 E HA -0.038 4.331 4.350 0.031 0.000 0.193 209 E C 2.398 179.090 176.600 0.153 0.000 0.989 209 E CA 1.610 58.079 56.400 0.116 0.000 0.800 209 E CB -0.344 29.411 29.700 0.091 0.000 0.746 209 E HN 0.580 nan 8.360 nan 0.000 0.452 210 N N -0.395 118.423 118.700 0.197 0.000 2.084 210 N HA -0.174 4.584 4.740 0.031 0.000 0.190 210 N C 1.749 177.410 175.510 0.252 0.000 1.030 210 N CA 1.058 54.273 53.050 0.276 0.000 0.849 210 N CB -0.502 38.142 38.487 0.261 0.000 1.012 210 N HN 0.188 nan 8.380 nan 0.000 0.423 211 F N 2.473 122.429 119.950 0.010 0.000 2.091 211 F HA -0.191 4.355 4.527 0.033 0.000 0.299 211 F C 2.130 177.775 175.800 -0.259 0.000 1.103 211 F CA 1.588 59.372 58.000 -0.360 0.000 1.228 211 F CB -0.078 38.770 39.000 -0.253 0.000 0.984 211 F HN -0.057 nan 8.300 nan 0.000 0.477 212 K N -0.102 120.256 120.400 -0.070 0.000 2.057 212 K HA -0.216 4.123 4.320 0.031 0.000 0.206 212 K C 2.115 178.650 176.600 -0.108 0.000 1.050 212 K CA 1.604 57.815 56.287 -0.127 0.000 0.935 212 K CB -0.428 32.079 32.500 0.011 0.000 0.715 212 K HN 0.404 nan 8.250 nan 0.000 0.439 213 E N 0.396 120.609 120.200 0.022 0.000 2.038 213 E HA -0.219 4.150 4.350 0.031 0.000 0.195 213 E C 1.571 178.194 176.600 0.038 0.000 1.000 213 E CA 1.403 57.845 56.400 0.069 0.000 0.803 213 E CB -0.077 29.737 29.700 0.190 0.000 0.750 213 E HN 0.300 nan 8.360 nan 0.000 0.448 214 Y N 0.149 120.371 120.300 -0.130 0.000 2.574 214 Y HA -0.026 4.542 4.550 0.030 0.000 0.294 214 Y C 2.252 177.997 175.900 -0.258 0.000 1.142 214 Y CA 0.868 58.892 58.100 -0.127 0.000 1.314 214 Y CB 0.262 38.684 38.460 -0.064 0.000 0.991 214 Y HN 0.029 nan 8.280 nan 0.000 0.555 215 S N -1.557 113.996 115.700 -0.245 0.000 2.503 215 S HA -0.065 4.423 4.470 0.031 0.000 0.215 215 S C 1.945 176.444 174.600 -0.167 0.000 1.003 215 S CA 0.603 58.618 58.200 -0.307 0.000 0.910 215 S CB -0.172 62.706 63.200 -0.536 0.000 0.790 215 S HN 0.524 nan 8.310 nan 0.000 0.514 216 S N 2.015 117.646 115.700 -0.116 0.000 2.584 216 S HA -0.051 4.438 4.470 0.031 0.000 0.240 216 S C 1.521 176.096 174.600 -0.043 0.000 0.975 216 S CA 0.944 59.103 58.200 -0.069 0.000 0.949 216 S CB -0.481 62.690 63.200 -0.048 0.000 0.761 216 S HN 0.520 nan 8.310 nan 0.000 0.536 217 S N 0.511 116.187 115.700 -0.040 0.000 2.511 217 S HA 0.364 4.852 4.470 0.031 0.000 0.214 217 S C 0.485 175.091 174.600 0.010 0.000 0.997 217 S CA -0.619 57.579 58.200 -0.003 0.000 0.908 217 S CB -0.622 62.585 63.200 0.013 0.000 0.803 217 S HN 0.525 nan 8.310 nan 0.000 0.504 218 I N 3.021 123.579 120.570 -0.020 0.000 2.671 218 I HA 0.085 4.274 4.170 0.031 0.000 0.285 218 I C 1.805 177.929 176.117 0.011 0.000 1.148 218 I CA -0.182 61.110 61.300 -0.014 0.000 1.386 218 I CB 0.346 38.314 38.000 -0.054 0.000 1.406 218 I HN 0.277 nan 8.210 nan 0.000 0.540 219 A N 7.525 130.375 122.820 0.051 0.000 1.903 219 A HA -0.195 4.144 4.320 0.031 0.000 0.219 219 A C 2.001 179.605 177.584 0.032 0.000 1.191 219 A CA 1.664 53.739 52.037 0.063 0.000 0.638 219 A CB -0.583 18.490 19.000 0.123 0.000 0.823 219 A HN 0.806 nan 8.150 nan 0.000 0.451 220 L N -1.070 120.166 121.223 0.023 0.000 2.549 220 L HA 0.025 4.384 4.340 0.031 0.000 0.229 220 L C 1.788 178.657 176.870 -0.002 0.000 1.158 220 L CA 0.547 55.393 54.840 0.010 0.000 0.842 220 L CB -0.609 41.455 42.059 0.008 0.000 0.952 220 L HN 0.690 nan 8.230 nan 0.000 0.452 221 G N 1.343 110.137 108.800 -0.010 0.000 2.153 221 G HA2 -0.317 3.662 3.960 0.031 0.000 0.252 221 G HA3 -0.317 3.662 3.960 0.031 0.000 0.252 221 G C 0.285 175.166 174.900 -0.033 0.000 0.994 221 G CA 0.605 45.692 45.100 -0.021 0.000 0.698 221 G HN 0.585 nan 8.290 nan 0.000 0.521 222 R N -0.760 119.717 120.500 -0.039 0.000 2.626 222 R HA 0.712 5.071 4.340 0.031 0.000 0.274 222 R C -2.787 173.473 176.300 -0.066 0.000 1.031 222 R CA -1.674 54.400 56.100 -0.043 0.000 0.898 222 R CB 1.854 32.144 30.300 -0.017 0.000 1.222 222 R HN 0.089 nan 8.270 nan 0.000 0.455 223 P HA 0.032 nan 4.420 nan 0.000 0.275 223 P C -0.643 176.640 177.300 -0.028 0.000 1.270 223 P CA -0.387 62.640 63.100 -0.122 0.000 0.791 223 P CB 0.930 32.550 31.700 -0.133 0.000 1.089 224 S N -1.124 114.572 115.700 -0.006 0.000 2.651 224 S HA 0.573 5.062 4.470 0.031 0.000 0.291 224 S C -0.324 174.307 174.600 0.053 0.000 1.141 224 S CA -0.702 57.512 58.200 0.024 0.000 1.027 224 S CB 0.419 63.635 63.200 0.028 0.000 1.043 224 S HN 0.355 nan 8.310 nan 0.000 0.530 225 V N 1.697 121.634 119.914 0.039 0.000 2.960 225 V HA 0.614 4.752 4.120 0.031 0.000 0.315 225 V C -2.308 173.804 176.094 0.030 0.000 1.087 225 V CA -2.229 60.093 62.300 0.037 0.000 0.982 225 V CB 0.845 32.683 31.823 0.024 0.000 1.039 225 V HN 0.605 nan 8.190 nan 0.000 0.437 226 P HA -0.183 nan 4.420 nan 0.000 0.217 226 P C 1.507 178.803 177.300 -0.005 0.000 1.148 226 P CA 1.906 65.014 63.100 0.015 0.000 0.834 226 P CB 0.295 32.004 31.700 0.014 0.000 0.783 227 E N -0.329 119.870 120.200 -0.001 0.000 2.077 227 E HA -0.223 4.146 4.350 0.031 0.000 0.193 227 E C 1.461 178.055 176.600 -0.010 0.000 0.989 227 E CA 1.283 57.679 56.400 -0.006 0.000 0.800 227 E CB -0.370 29.330 29.700 0.001 0.000 0.746 227 E HN 0.190 nan 8.360 nan 0.000 0.452 228 D N 0.125 120.524 120.400 -0.001 0.000 2.104 228 D HA -0.162 4.497 4.640 0.031 0.000 0.194 228 D C 2.087 178.381 176.300 -0.009 0.000 0.994 228 D CA 1.330 55.330 54.000 0.001 0.000 0.830 228 D CB -0.168 40.638 40.800 0.011 0.000 0.959 228 D HN 0.162 nan 8.370 nan 0.000 0.452 229 V N 1.595 121.497 119.914 -0.019 0.000 2.427 229 V HA -0.172 3.967 4.120 0.031 0.000 0.248 229 V C 2.604 178.614 176.094 -0.139 0.000 1.051 229 V CA 1.493 63.755 62.300 -0.063 0.000 1.048 229 V CB -0.781 31.005 31.823 -0.062 0.000 0.666 229 V HN 0.159 nan 8.190 nan 0.000 0.456 230 A N 0.838 123.593 122.820 -0.109 0.000 1.940 230 A HA -0.147 4.192 4.320 0.031 0.000 0.219 230 A C 2.415 179.958 177.584 -0.069 0.000 1.176 230 A CA 2.029 54.000 52.037 -0.111 0.000 0.631 230 A CB -1.201 17.761 19.000 -0.064 0.000 0.814 230 A HN 0.532 nan 8.150 nan 0.000 0.446 231 G N -0.151 108.629 108.800 -0.033 0.000 2.446 231 G HA2 -0.173 3.805 3.960 0.031 0.000 0.217 231 G HA3 -0.173 3.805 3.960 0.031 0.000 0.217 231 G C 1.484 176.402 174.900 0.030 0.000 1.168 231 G CA 1.271 46.373 45.100 0.002 0.000 0.771 231 G HN 0.548 nan 8.290 nan 0.000 0.551 232 L N 0.899 122.132 121.223 0.018 0.000 2.027 232 L HA 0.029 4.388 4.340 0.031 0.000 0.206 232 L C 2.878 179.798 176.870 0.084 0.000 1.074 232 L CA 1.454 56.343 54.840 0.083 0.000 0.745 232 L CB -0.617 41.487 42.059 0.074 0.000 0.898 232 L HN 0.074 nan 8.230 nan 0.000 0.433 233 V N -0.820 119.049 119.914 -0.075 0.000 2.490 233 V HA -0.267 3.872 4.120 0.031 0.000 0.250 233 V C 2.799 178.851 176.094 -0.071 0.000 1.061 233 V CA 1.703 63.921 62.300 -0.136 0.000 1.064 233 V CB -0.904 30.724 31.823 -0.325 0.000 0.670 233 V HN 0.652 nan 8.190 nan 0.000 0.461 234 S N -0.192 115.498 115.700 -0.016 0.000 2.356 234 S HA -0.232 4.257 4.470 0.031 0.000 0.223 234 S C 1.921 176.577 174.600 0.094 0.000 1.032 234 S CA 1.990 60.209 58.200 0.032 0.000 1.005 234 S CB -0.422 62.815 63.200 0.062 0.000 0.867 234 S HN 0.630 nan 8.310 nan 0.000 0.449 235 F N 2.155 122.103 119.950 -0.003 0.000 2.146 235 F HA 0.086 4.630 4.527 0.027 0.000 0.298 235 F C 1.718 177.529 175.800 0.018 0.000 1.096 235 F CA 1.339 59.349 58.000 0.016 0.000 1.275 235 F CB -0.494 38.514 39.000 0.014 0.000 1.008 235 F HN 0.195 nan 8.300 nan 0.000 0.480 236 L N -0.036 121.040 121.223 -0.246 0.000 2.201 236 L HA -0.086 4.272 4.340 0.031 0.000 0.212 236 L C 2.537 179.256 176.870 -0.253 0.000 1.105 236 L CA 0.999 55.632 54.840 -0.345 0.000 0.775 236 L CB -1.025 40.975 42.059 -0.099 0.000 0.913 236 L HN 0.300 nan 8.230 nan 0.000 0.440 237 A N -0.632 122.082 122.820 -0.177 0.000 2.147 237 A HA 0.062 4.400 4.320 0.031 0.000 0.211 237 A C 1.414 179.008 177.584 0.016 0.000 1.160 237 A CA 0.422 52.365 52.037 -0.156 0.000 0.781 237 A CB -0.108 18.687 19.000 -0.341 0.000 0.842 237 A HN 0.410 nan 8.150 nan 0.000 0.475 238 S N -0.688 115.006 115.700 -0.009 0.000 2.645 238 S HA 0.263 4.752 4.470 0.031 0.000 0.266 238 S C 0.556 175.139 174.600 -0.028 0.000 1.258 238 S CA -0.320 57.913 58.200 0.055 0.000 0.990 238 S CB 0.697 63.947 63.200 0.082 0.000 0.967 238 S HN 0.248 nan 8.310 nan 0.000 0.556 239 E N 1.002 121.207 120.200 0.009 0.000 2.268 239 E HA -0.087 4.282 4.350 0.031 0.000 0.195 239 E C 1.462 178.066 176.600 0.006 0.000 0.995 239 E CA 0.686 57.083 56.400 -0.004 0.000 0.836 239 E CB -0.681 29.022 29.700 0.005 0.000 0.763 239 E HN 0.735 nan 8.360 nan 0.000 0.491 240 N N 0.623 119.349 118.700 0.044 0.000 2.364 240 N HA -0.104 4.655 4.740 0.031 0.000 0.183 240 N C 1.340 176.934 175.510 0.141 0.000 1.022 240 N CA 1.024 54.167 53.050 0.155 0.000 0.883 240 N CB 0.076 38.758 38.487 0.326 0.000 0.965 240 N HN 0.052 nan 8.380 nan 0.000 0.438 241 S N -0.525 115.027 115.700 -0.247 0.000 2.597 241 S HA 0.189 4.678 4.470 0.031 0.000 0.224 241 S C 1.067 175.578 174.600 -0.149 0.000 0.955 241 S CA -0.398 57.517 58.200 -0.475 0.000 0.933 241 S CB 0.150 62.622 63.200 -1.213 0.000 0.788 241 S HN 0.142 nan 8.310 nan 0.000 0.488 242 N N 1.754 120.432 118.700 -0.037 0.000 2.132 242 N HA -0.139 4.620 4.740 0.031 0.000 0.191 242 N C 0.581 176.154 175.510 0.104 0.000 1.015 242 N CA 1.331 54.394 53.050 0.022 0.000 0.864 242 N CB -0.550 37.966 38.487 0.048 0.000 1.006 242 N HN 0.634 nan 8.380 nan 0.000 0.430 243 Y N 0.519 120.818 120.300 -0.001 0.000 2.583 243 Y HA 0.304 4.873 4.550 0.032 0.000 0.294 243 Y C -0.359 175.557 175.900 0.027 0.000 1.170 243 Y CA -0.334 57.775 58.100 0.015 0.000 1.265 243 Y CB 0.286 38.763 38.460 0.029 0.000 1.119 243 Y HN -0.305 nan 8.280 nan 0.000 0.522 244 V N 0.377 120.310 119.914 0.031 0.000 2.448 244 V HA 0.537 4.675 4.120 0.031 0.000 0.295 244 V C -0.104 175.958 176.094 -0.053 0.000 1.025 244 V CA -0.471 61.834 62.300 0.007 0.000 0.859 244 V CB 1.668 33.543 31.823 0.086 0.000 0.988 244 V HN 0.162 nan 8.190 nan 0.000 0.431 245 T N 2.551 117.064 114.554 -0.068 0.000 2.942 245 T HA 0.580 4.949 4.350 0.031 0.000 0.327 245 T C 0.560 175.229 174.700 -0.051 0.000 1.360 245 T CA 0.731 62.793 62.100 -0.064 0.000 1.055 245 T CB 1.424 70.242 68.868 -0.084 0.000 1.261 245 T HN 1.631 nan 8.240 nan 0.000 0.485 246 G N 2.508 111.283 108.800 -0.041 0.000 2.168 246 G HA2 -0.185 3.793 3.960 0.031 0.000 0.263 246 G HA3 -0.185 3.793 3.960 0.031 0.000 0.263 246 G C -0.040 174.841 174.900 -0.032 0.000 0.977 246 G CA 0.365 45.441 45.100 -0.039 0.000 0.659 246 G HN 0.735 nan 8.290 nan 0.000 0.533 247 Q N -0.403 119.386 119.800 -0.018 0.000 2.222 247 Q HA 0.634 4.992 4.340 0.031 0.000 0.252 247 Q C 0.007 176.002 176.000 -0.008 0.000 0.926 247 Q CA -0.608 55.193 55.803 -0.003 0.000 0.899 247 Q CB 2.224 30.979 28.738 0.029 0.000 1.250 247 Q HN 0.305 nan 8.270 nan 0.000 0.441 248 V N 3.345 123.248 119.914 -0.018 0.000 2.304 248 V HA 0.356 4.494 4.120 0.031 0.000 0.278 248 V C -0.227 175.866 176.094 -0.002 0.000 1.018 248 V CA -0.326 61.954 62.300 -0.033 0.000 0.814 248 V CB 0.717 32.489 31.823 -0.084 0.000 1.021 248 V HN 0.681 nan 8.190 nan 0.000 0.440 249 M N 5.468 125.092 119.600 0.041 0.000 2.113 249 M HA 0.491 4.989 4.480 0.031 0.000 0.352 249 M C -0.554 175.783 176.300 0.061 0.000 1.170 249 M CA -0.289 55.048 55.300 0.062 0.000 1.053 249 M CB 1.420 34.088 32.600 0.113 0.000 1.601 249 M HN 0.395 nan 8.290 nan 0.000 0.459 250 L N 4.350 125.590 121.223 0.027 0.000 2.360 250 L HA 0.259 4.618 4.340 0.031 0.000 0.276 250 L C -0.040 176.845 176.870 0.025 0.000 1.121 250 L CA -0.536 54.312 54.840 0.014 0.000 0.845 250 L CB 0.540 42.577 42.059 -0.037 0.000 1.143 250 L HN 0.529 nan 8.230 nan 0.000 0.452 251 V N -0.590 119.351 119.914 0.046 0.000 2.361 251 V HA 0.240 4.379 4.120 0.031 0.000 0.252 251 V C -0.237 175.876 176.094 0.031 0.000 0.986 251 V CA -0.536 61.789 62.300 0.041 0.000 1.033 251 V CB 0.367 32.228 31.823 0.063 0.000 1.282 251 V HN 0.817 nan 8.190 nan 0.000 0.514 252 D N 0.782 121.182 120.400 -0.000 0.000 2.440 252 D HA 0.237 4.895 4.640 0.031 0.000 0.216 252 D C 1.530 177.816 176.300 -0.023 0.000 1.150 252 D CA 0.241 54.236 54.000 -0.009 0.000 0.832 252 D CB 0.642 41.427 40.800 -0.025 0.000 0.992 252 D HN 0.822 nan 8.370 nan 0.000 0.502 253 G N 0.193 108.985 108.800 -0.014 0.000 2.175 253 G HA2 -0.066 3.913 3.960 0.031 0.000 0.265 253 G HA3 -0.066 3.913 3.960 0.031 0.000 0.265 253 G C 0.900 175.802 174.900 0.004 0.000 0.979 253 G CA 0.361 45.458 45.100 -0.005 0.000 0.663 253 G HN 1.466 nan 8.290 nan 0.000 0.533 254 G N -1.925 106.856 108.800 -0.033 0.000 2.788 254 G HA2 0.164 4.143 3.960 0.031 0.000 0.301 254 G HA3 0.164 4.143 3.960 0.031 0.000 0.301 254 G C 0.322 175.174 174.900 -0.081 0.000 1.000 254 G CA 0.634 45.716 45.100 -0.030 0.000 1.267 254 G HN 0.892 nan 8.290 nan 0.000 0.578 255 M N -0.177 119.252 119.600 -0.285 0.000 2.274 255 M HA 0.396 4.894 4.480 0.031 0.000 0.214 255 M C 0.796 176.929 176.300 -0.277 0.000 1.526 255 M CA 0.677 55.889 55.300 -0.147 0.000 1.043 255 M CB 0.695 33.278 32.600 -0.029 0.000 1.505 255 M HN 0.271 nan 8.290 nan 0.000 0.561 256 L N -0.648 120.293 121.223 -0.470 0.000 2.341 256 L HA 0.373 4.731 4.340 0.031 0.000 0.267 256 L C -0.590 175.823 176.870 -0.763 0.000 1.009 256 L CA -0.615 53.991 54.840 -0.391 0.000 0.819 256 L CB 1.903 43.891 42.059 -0.118 0.000 1.323 256 L HN 0.181 nan 8.230 nan 0.000 0.425 257 Y N -0.673 119.641 120.300 0.024 0.000 2.426 257 Y HA 0.202 4.759 4.550 0.012 0.000 0.249 257 Y C 0.886 176.793 175.900 0.012 0.000 1.103 257 Y CA -0.532 57.578 58.100 0.017 0.000 1.256 257 Y CB 0.418 38.886 38.460 0.012 0.000 1.208 257 Y HN 0.725 nan 8.280 nan 0.000 0.519 258 N N 0.000 118.753 118.700 0.088 0.000 1.763 258 N HA 0.000 4.759 4.740 0.031 0.000 0.220 258 N CA 0.000 53.082 53.050 0.053 0.000 0.885 258 N CB 0.000 38.496 38.487 0.016 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667