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 3jqd_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.096 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 4.554 127.301 122.820 -0.122 0.000 2.371 3 A HA 0.609 4.930 4.320 0.001 0.000 0.257 3 A C -2.253 175.199 177.584 -0.221 0.000 1.089 3 A CA -0.949 50.969 52.037 -0.197 0.000 0.794 3 A CB 0.172 19.044 19.000 -0.214 0.000 1.029 3 A HN 0.399 nan 8.150 nan 0.000 0.488 4 P HA 0.469 nan 4.420 nan 0.000 0.276 4 P C -0.630 176.565 177.300 -0.174 0.000 1.261 4 P CA -0.110 62.831 63.100 -0.265 0.000 0.800 4 P CB 1.193 32.640 31.700 -0.422 0.000 1.066 5 A N 0.093 122.914 122.820 0.002 0.000 2.401 5 A HA 0.768 5.088 4.320 0.001 0.000 0.310 5 A C -1.013 176.686 177.584 0.192 0.000 1.075 5 A CA -0.638 51.418 52.037 0.033 0.000 0.746 5 A CB 1.480 20.474 19.000 -0.009 0.000 1.277 5 A HN 0.613 nan 8.150 nan 0.000 0.425 6 A N 0.844 123.751 122.820 0.146 0.000 2.435 6 A HA 0.714 5.035 4.320 0.001 0.000 0.304 6 A C -1.073 176.566 177.584 0.092 0.000 1.064 6 A CA -0.474 51.607 52.037 0.073 0.000 0.727 6 A CB 1.455 20.379 19.000 -0.126 0.000 1.284 6 A HN 1.215 nan 8.150 nan 0.000 0.415 7 V N 1.923 121.888 119.914 0.084 0.000 2.398 7 V HA 0.508 4.629 4.120 0.001 0.000 0.286 7 V C -0.478 175.639 176.094 0.038 0.000 1.026 7 V CA -0.404 61.951 62.300 0.092 0.000 0.868 7 V CB 1.418 33.303 31.823 0.104 0.000 0.982 7 V HN 0.637 nan 8.190 nan 0.000 0.443 8 V N 4.118 124.070 119.914 0.064 0.000 2.407 8 V HA 0.421 4.542 4.120 0.001 0.000 0.291 8 V C 0.360 176.521 176.094 0.112 0.000 1.018 8 V CA -0.584 61.744 62.300 0.047 0.000 0.842 8 V CB 2.112 33.956 31.823 0.034 0.000 0.996 8 V HN 1.007 nan 8.190 nan 0.000 0.426 9 T N 0.815 115.420 114.554 0.085 0.000 2.910 9 T HA 0.529 4.879 4.350 0.001 0.000 0.293 9 T C 0.997 175.855 174.700 0.262 0.000 1.015 9 T CA 0.350 62.556 62.100 0.177 0.000 1.094 9 T CB 1.330 70.166 68.868 -0.052 0.000 0.968 9 T HN 1.956 nan 8.240 nan 0.000 0.521 10 G N 1.224 110.308 108.800 0.474 0.000 2.350 10 G HA2 -0.002 3.959 3.960 0.001 0.000 0.298 10 G HA3 -0.002 3.959 3.960 0.001 0.000 0.298 10 G C 0.628 175.615 174.900 0.144 0.000 1.037 10 G CA -0.013 45.231 45.100 0.241 0.000 1.074 10 G HN 1.547 nan 8.290 nan 0.000 0.511 11 A N -0.845 122.058 122.820 0.137 0.000 2.308 11 A HA 0.725 5.046 4.320 0.001 0.000 0.217 11 A C 2.330 179.945 177.584 0.051 0.000 1.216 11 A CA 1.226 53.314 52.037 0.085 0.000 0.864 11 A CB -0.036 19.019 19.000 0.091 0.000 0.902 11 A HN 1.747 nan 8.150 nan 0.000 0.499 12 A N 0.657 123.506 122.820 0.049 0.000 2.015 12 A HA 0.125 4.446 4.320 0.001 0.000 0.219 12 A C 1.150 178.729 177.584 -0.008 0.000 1.163 12 A CA 1.465 53.501 52.037 -0.003 0.000 0.646 12 A CB -0.153 18.831 19.000 -0.028 0.000 0.806 12 A HN 0.655 nan 8.150 nan 0.000 0.448 13 K N -3.770 116.637 120.400 0.011 0.000 2.507 13 K HA 0.654 4.974 4.320 0.001 0.000 0.284 13 K C 0.087 176.692 176.600 0.009 0.000 1.038 13 K CA -0.869 55.420 56.287 0.004 0.000 0.903 13 K CB 1.371 33.873 32.500 0.003 0.000 1.531 13 K HN 0.037 nan 8.250 nan 0.000 0.430 14 R N -0.543 119.957 120.500 0.001 0.000 3.853 14 R HA -0.292 4.049 4.340 0.001 0.000 0.440 14 R C 1.573 177.869 176.300 -0.007 0.000 0.241 14 R CA 1.871 57.968 56.100 -0.005 0.000 1.395 14 R CB -1.827 28.470 30.300 -0.005 0.000 0.984 14 R HN 0.687 nan 8.270 nan 0.000 0.570 15 I N 0.338 120.901 120.570 -0.012 0.000 2.353 15 I HA -0.147 4.024 4.170 0.001 0.000 0.248 15 I C 2.514 178.628 176.117 -0.005 0.000 1.119 15 I CA 1.643 62.934 61.300 -0.015 0.000 1.417 15 I CB -0.615 37.368 38.000 -0.028 0.000 1.078 15 I HN 0.745 nan 8.210 nan 0.000 0.421 16 G N 0.778 109.583 108.800 0.008 0.000 2.446 16 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 16 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 16 G C 1.760 176.669 174.900 0.015 0.000 1.168 16 G CA 0.785 45.897 45.100 0.020 0.000 0.771 16 G HN 0.272 nan 8.290 nan 0.000 0.551 17 R N 0.619 121.126 120.500 0.012 0.000 2.096 17 R HA -0.078 4.263 4.340 0.001 0.000 0.240 17 R C 2.850 179.150 176.300 -0.001 0.000 1.139 17 R CA 1.725 57.827 56.100 0.004 0.000 0.952 17 R CB -0.469 29.829 30.300 -0.004 0.000 0.854 17 R HN 0.296 nan 8.270 nan 0.000 0.436 18 A N 0.954 123.772 122.820 -0.003 0.000 1.902 18 A HA -0.154 4.167 4.320 0.001 0.000 0.217 18 A C 2.174 179.756 177.584 -0.003 0.000 1.181 18 A CA 1.585 53.620 52.037 -0.003 0.000 0.623 18 A CB -0.508 18.488 19.000 -0.007 0.000 0.818 18 A HN 0.389 nan 8.150 nan 0.000 0.443 19 I N -0.218 120.347 120.570 -0.009 0.000 2.179 19 I HA -0.293 3.878 4.170 0.001 0.000 0.242 19 I C 2.990 179.095 176.117 -0.020 0.000 1.088 19 I CA 1.143 62.431 61.300 -0.020 0.000 1.357 19 I CB -0.383 37.600 38.000 -0.029 0.000 1.051 19 I HN 0.350 nan 8.210 nan 0.000 0.409 20 A N 0.416 123.233 122.820 -0.005 0.000 1.908 20 A HA -0.163 4.158 4.320 0.001 0.000 0.218 20 A C 2.439 180.042 177.584 0.032 0.000 1.181 20 A CA 1.968 54.011 52.037 0.009 0.000 0.627 20 A CB -1.021 17.989 19.000 0.017 0.000 0.818 20 A HN 0.249 nan 8.150 nan 0.000 0.445 21 V N -0.043 119.884 119.914 0.022 0.000 2.295 21 V HA -0.260 3.861 4.120 0.001 0.000 0.246 21 V C 2.523 178.664 176.094 0.078 0.000 1.049 21 V CA 2.409 64.734 62.300 0.042 0.000 1.024 21 V CB -0.643 31.190 31.823 0.018 0.000 0.648 21 V HN 0.629 nan 8.190 nan 0.000 0.447 22 K N -0.396 120.030 120.400 0.043 0.000 2.097 22 K HA -0.080 4.240 4.320 0.001 0.000 0.205 22 K C 2.132 178.761 176.600 0.049 0.000 1.050 22 K CA 1.115 57.427 56.287 0.041 0.000 0.938 22 K CB -0.154 32.357 32.500 0.019 0.000 0.718 22 K HN 0.362 nan 8.250 nan 0.000 0.442 23 L N 0.004 121.237 121.223 0.017 0.000 2.017 23 L HA -0.242 4.098 4.340 0.001 0.000 0.208 23 L C 2.708 179.667 176.870 0.147 0.000 1.073 23 L CA 1.427 56.260 54.840 -0.012 0.000 0.745 23 L CB -0.656 41.292 42.059 -0.186 0.000 0.894 23 L HN 0.423 nan 8.230 nan 0.000 0.432 24 H N 0.341 119.437 119.070 0.043 0.000 2.319 24 H HA -0.199 4.358 4.556 0.001 0.000 0.299 24 H C 2.170 177.526 175.328 0.047 0.000 1.092 24 H CA 1.954 58.030 56.048 0.047 0.000 1.302 24 H CB 0.197 29.970 29.762 0.018 0.000 1.373 24 H HN 0.449 nan 8.280 nan 0.000 0.497 25 Q N -0.572 119.294 119.800 0.111 0.000 2.226 25 Q HA -0.084 4.256 4.340 0.001 0.000 0.204 25 Q C 1.961 177.969 176.000 0.014 0.000 0.975 25 Q CA 1.677 57.510 55.803 0.048 0.000 0.866 25 Q CB 0.175 28.955 28.738 0.070 0.000 0.915 25 Q HN 0.425 nan 8.270 nan 0.000 0.440 26 T N -1.429 113.158 114.554 0.055 0.000 3.067 26 T HA 0.081 4.432 4.350 0.001 0.000 0.261 26 T C 1.134 175.841 174.700 0.013 0.000 1.110 26 T CA 0.984 63.126 62.100 0.070 0.000 1.113 26 T CB 0.353 69.319 68.868 0.162 0.000 0.917 26 T HN 0.569 nan 8.240 nan 0.000 0.499 27 G N -0.139 108.637 108.800 -0.039 0.000 2.273 27 G HA2 -0.137 3.823 3.960 0.001 0.000 0.162 27 G HA3 -0.137 3.823 3.960 0.001 0.000 0.162 27 G C -0.180 174.580 174.900 -0.233 0.000 1.006 27 G CA -0.828 44.170 45.100 -0.169 0.000 0.704 27 G HN 0.434 nan 8.290 nan 0.000 0.487 28 Y N 1.362 121.558 120.300 -0.173 0.000 2.304 28 Y HA 0.625 5.175 4.550 0.001 0.000 0.327 28 Y C 1.439 177.202 175.900 -0.229 0.000 1.209 28 Y CA -0.148 57.850 58.100 -0.170 0.000 1.299 28 Y CB 0.599 38.999 38.460 -0.100 0.000 1.249 28 Y HN 0.063 nan 8.280 nan 0.000 0.519 29 R N 1.560 121.940 120.500 -0.201 0.000 2.410 29 R HA 0.584 4.924 4.340 0.001 0.000 0.288 29 R C -1.096 174.994 176.300 -0.350 0.000 1.051 29 R CA -0.864 54.946 56.100 -0.485 0.000 1.021 29 R CB 1.033 30.599 30.300 -1.224 0.000 1.032 29 R HN 0.516 nan 8.270 nan 0.000 0.481 30 V N -0.767 119.057 119.914 -0.150 0.000 2.735 30 V HA 0.546 4.666 4.120 0.001 0.000 0.310 30 V C -0.355 175.920 176.094 0.301 0.000 1.061 30 V CA -0.977 61.379 62.300 0.094 0.000 0.913 30 V CB 2.072 33.958 31.823 0.106 0.000 1.005 30 V HN 0.390 nan 8.190 nan 0.000 0.428 31 V N 5.535 125.626 119.914 0.296 0.000 2.350 31 V HA 0.443 4.563 4.120 0.001 0.000 0.276 31 V C 0.131 176.344 176.094 0.198 0.000 1.028 31 V CA -0.218 62.245 62.300 0.272 0.000 0.860 31 V CB 1.188 33.155 31.823 0.240 0.000 0.990 31 V HN 0.799 nan 8.190 nan 0.000 0.453 32 I N 5.800 126.482 120.570 0.185 0.000 2.256 32 I HA 0.226 4.396 4.170 0.001 0.000 0.294 32 I C 0.601 176.857 176.117 0.232 0.000 1.127 32 I CA -0.139 61.261 61.300 0.167 0.000 1.247 32 I CB -0.017 38.049 38.000 0.110 0.000 1.460 32 I HN 0.663 nan 8.210 nan 0.000 0.511 33 H N 7.960 127.122 119.070 0.152 0.000 2.652 33 H HA 0.264 4.821 4.556 0.001 0.000 0.349 33 H C -1.404 174.060 175.328 0.228 0.000 1.099 33 H CA 0.002 56.136 56.048 0.145 0.000 1.417 33 H CB 1.041 30.843 29.762 0.067 0.000 1.457 33 H HN 0.574 nan 8.280 nan 0.000 0.568 34 Y N 1.930 121.709 120.300 -0.867 0.000 2.655 34 Y HA 0.264 4.814 4.550 0.001 0.000 0.336 34 Y C 0.151 175.749 175.900 -0.504 0.000 1.154 34 Y CA -0.933 56.818 58.100 -0.582 0.000 1.055 34 Y CB 1.185 39.521 38.460 -0.207 0.000 1.295 34 Y HN 0.695 nan 8.280 nan 0.000 0.465 35 H N 0.030 118.951 119.070 -0.249 0.000 2.329 35 H HA 0.264 4.821 4.556 0.001 0.000 0.285 35 H C 0.130 175.474 175.328 0.027 0.000 1.062 35 H CA 0.420 56.373 56.048 -0.159 0.000 1.511 35 H CB 0.625 30.388 29.762 0.002 0.000 1.471 35 H HN 0.729 nan 8.280 nan 0.000 0.613 36 N N 0.374 119.036 118.700 -0.063 0.000 2.368 36 N HA 0.031 4.772 4.740 0.001 0.000 0.178 36 N C 0.072 175.628 175.510 0.076 0.000 1.076 36 N CA 0.225 53.221 53.050 -0.092 0.000 0.889 36 N CB 0.752 39.129 38.487 -0.183 0.000 1.040 36 N HN 0.037 nan 8.380 nan 0.000 0.463 37 S N 1.265 117.049 115.700 0.140 0.000 3.983 37 S HA 0.319 4.789 4.470 0.001 0.000 0.194 37 S C 1.350 175.803 174.600 -0.246 0.000 1.464 37 S CA -0.356 57.840 58.200 -0.006 0.000 1.021 37 S CB 0.277 63.476 63.200 -0.001 0.000 1.424 37 S HN 0.310 nan 8.310 nan 0.000 0.473 38 A N 2.021 124.687 122.820 -0.257 0.000 1.898 38 A HA -0.122 4.198 4.320 0.001 0.000 0.216 38 A C 2.028 179.363 177.584 -0.415 0.000 1.181 38 A CA 1.106 52.795 52.037 -0.580 0.000 0.620 38 A CB -0.279 18.646 19.000 -0.125 0.000 0.819 38 A HN 0.606 nan 8.150 nan 0.000 0.442 39 E N -0.214 119.857 120.200 -0.215 0.000 2.051 39 E HA -0.120 4.230 4.350 0.001 0.000 0.192 39 E C 2.352 178.857 176.600 -0.159 0.000 0.991 39 E CA 0.950 57.260 56.400 -0.151 0.000 0.799 39 E CB -0.309 29.337 29.700 -0.090 0.000 0.748 39 E HN 0.607 nan 8.360 nan 0.000 0.449 40 A N 1.606 124.331 122.820 -0.158 0.000 1.902 40 A HA -0.143 4.178 4.320 0.001 0.000 0.217 40 A C 2.402 179.889 177.584 -0.162 0.000 1.181 40 A CA 1.799 53.758 52.037 -0.129 0.000 0.623 40 A CB -0.649 18.294 19.000 -0.094 0.000 0.818 40 A HN 0.296 nan 8.150 nan 0.000 0.443 41 A N -0.631 122.022 122.820 -0.279 0.000 1.877 41 A HA 0.008 4.328 4.320 0.001 0.000 0.216 41 A C 2.221 179.684 177.584 -0.203 0.000 1.186 41 A CA 1.788 53.656 52.037 -0.281 0.000 0.620 41 A CB -0.937 17.709 19.000 -0.591 0.000 0.822 41 A HN 0.411 nan 8.150 nan 0.000 0.443 42 V N -0.522 119.252 119.914 -0.234 0.000 2.427 42 V HA -0.191 3.929 4.120 0.001 0.000 0.248 42 V C 2.769 178.809 176.094 -0.090 0.000 1.051 42 V CA 2.224 64.443 62.300 -0.134 0.000 1.048 42 V CB -0.702 31.046 31.823 -0.125 0.000 0.666 42 V HN 0.633 nan 8.190 nan 0.000 0.456 43 S N -0.258 115.385 115.700 -0.095 0.000 2.368 43 S HA -0.164 4.306 4.470 0.001 0.000 0.225 43 S C 1.918 176.480 174.600 -0.064 0.000 1.030 43 S CA 1.754 59.913 58.200 -0.069 0.000 0.999 43 S CB -0.292 62.869 63.200 -0.065 0.000 0.844 43 S HN 0.429 nan 8.310 nan 0.000 0.459 44 L N 1.906 123.086 121.223 -0.072 0.000 2.017 44 L HA 0.125 4.465 4.340 0.001 0.000 0.208 44 L C 2.459 179.284 176.870 -0.075 0.000 1.073 44 L CA 2.167 56.966 54.840 -0.068 0.000 0.745 44 L CB -1.276 40.747 42.059 -0.061 0.000 0.894 44 L HN 0.298 nan 8.230 nan 0.000 0.432 45 A N -0.865 121.920 122.820 -0.058 0.000 1.933 45 A HA -0.237 4.084 4.320 0.001 0.000 0.218 45 A C 1.978 179.538 177.584 -0.041 0.000 1.175 45 A CA 1.915 53.928 52.037 -0.039 0.000 0.628 45 A CB -0.895 18.103 19.000 -0.003 0.000 0.814 45 A HN 0.527 nan 8.150 nan 0.000 0.444 46 D N -0.278 120.099 120.400 -0.039 0.000 2.104 46 D HA -0.128 4.513 4.640 0.001 0.000 0.194 46 D C 1.995 178.273 176.300 -0.037 0.000 0.994 46 D CA 1.524 55.506 54.000 -0.029 0.000 0.830 46 D CB -0.314 40.469 40.800 -0.028 0.000 0.959 46 D HN 0.645 nan 8.370 nan 0.000 0.452 47 E N -0.123 120.045 120.200 -0.053 0.000 2.077 47 E HA -0.114 4.237 4.350 0.001 0.000 0.193 47 E C 2.292 178.841 176.600 -0.086 0.000 0.989 47 E CA 0.528 56.895 56.400 -0.056 0.000 0.800 47 E CB -0.039 29.626 29.700 -0.057 0.000 0.746 47 E HN 0.297 nan 8.360 nan 0.000 0.452 48 L N 1.008 122.128 121.223 -0.172 0.000 2.072 48 L HA -0.129 4.212 4.340 0.001 0.000 0.205 48 L C 2.094 178.886 176.870 -0.131 0.000 1.079 48 L CA 0.647 55.261 54.840 -0.377 0.000 0.752 48 L CB -0.471 41.159 42.059 -0.714 0.000 0.906 48 L HN 0.118 nan 8.230 nan 0.000 0.436 49 N N 0.480 119.154 118.700 -0.043 0.000 2.244 49 N HA -0.143 4.597 4.740 0.001 0.000 0.183 49 N C 1.732 177.270 175.510 0.046 0.000 1.016 49 N CA 1.037 54.112 53.050 0.042 0.000 0.866 49 N CB -0.045 38.468 38.487 0.043 0.000 0.980 49 N HN 0.349 nan 8.380 nan 0.000 0.430 50 K N 0.612 121.025 120.400 0.022 0.000 2.148 50 K HA -0.129 4.191 4.320 0.001 0.000 0.204 50 K C 1.704 178.330 176.600 0.043 0.000 1.050 50 K CA 0.811 57.113 56.287 0.025 0.000 0.942 50 K CB 0.086 32.592 32.500 0.010 0.000 0.724 50 K HN 0.070 nan 8.250 nan 0.000 0.446 51 E N 0.879 121.118 120.200 0.065 0.000 2.046 51 E HA -0.041 4.310 4.350 0.001 0.000 0.190 51 E C -0.071 176.592 176.600 0.106 0.000 0.982 51 E CA 1.173 57.633 56.400 0.099 0.000 0.800 51 E CB 0.385 30.182 29.700 0.163 0.000 0.756 51 E HN 0.019 nan 8.360 nan 0.000 0.449 52 R N 0.214 120.804 120.500 0.150 0.000 2.514 52 R HA 0.302 4.643 4.340 0.001 0.000 0.296 52 R C -0.918 175.447 176.300 0.108 0.000 1.012 52 R CA -0.261 55.900 56.100 0.103 0.000 0.897 52 R CB 1.914 32.252 30.300 0.062 0.000 1.184 52 R HN 0.122 nan 8.270 nan 0.000 0.440 53 S N 2.705 118.448 115.700 0.072 0.000 2.549 53 S HA 0.016 4.487 4.470 0.001 0.000 0.286 53 S C 0.531 175.188 174.600 0.095 0.000 1.314 53 S CA -0.419 57.824 58.200 0.072 0.000 1.062 53 S CB 0.371 63.602 63.200 0.052 0.000 0.865 53 S HN 0.768 nan 8.310 nan 0.000 0.498 54 N N 0.391 119.160 118.700 0.115 0.000 2.735 54 N HA -0.149 4.591 4.740 0.001 0.000 0.248 54 N C 0.554 176.215 175.510 0.251 0.000 1.083 54 N CA 1.391 54.541 53.050 0.167 0.000 0.703 54 N CB -2.039 36.531 38.487 0.138 0.000 1.005 54 N HN 1.048 nan 8.380 nan 0.000 0.550 55 T N -4.331 110.354 114.554 0.219 0.000 3.040 55 T HA 0.605 4.956 4.350 0.001 0.000 0.266 55 T C 0.420 175.236 174.700 0.193 0.000 1.005 55 T CA 0.413 62.605 62.100 0.155 0.000 0.906 55 T CB 0.850 69.826 68.868 0.180 0.000 1.082 55 T HN 0.487 nan 8.240 nan 0.000 0.531 56 A N 1.254 124.246 122.820 0.287 0.000 2.455 56 A HA 0.800 5.121 4.320 0.001 0.000 0.300 56 A C -0.672 177.076 177.584 0.273 0.000 1.040 56 A CA -0.736 51.462 52.037 0.269 0.000 0.697 56 A CB 1.839 20.881 19.000 0.070 0.000 1.265 56 A HN 0.961 nan 8.150 nan 0.000 0.407 57 V N 0.123 120.207 119.914 0.283 0.000 3.078 57 V HA 0.934 5.054 4.120 0.001 0.000 0.311 57 V C -0.044 176.135 176.094 0.142 0.000 1.138 57 V CA -0.524 61.863 62.300 0.146 0.000 1.007 57 V CB 1.176 33.022 31.823 0.039 0.000 1.045 57 V HN 1.748 nan 8.190 nan 0.000 0.432 58 V N -0.333 119.655 119.914 0.123 0.000 2.834 58 V HA 0.873 4.994 4.120 0.001 0.000 0.313 58 V C -0.070 176.141 176.094 0.196 0.000 1.060 58 V CA -0.392 62.020 62.300 0.186 0.000 0.989 58 V CB 1.218 33.156 31.823 0.191 0.000 1.041 58 V HN 1.566 nan 8.190 nan 0.000 0.459 59 C N 4.441 123.877 119.300 0.226 0.000 2.505 59 C HA 0.467 4.928 4.460 0.001 0.000 0.342 59 C C -0.553 174.396 174.990 -0.068 0.000 1.121 59 C CA -0.292 58.797 59.018 0.117 0.000 1.306 59 C CB 0.992 28.815 27.740 0.139 0.000 1.897 59 C HN 1.103 nan 8.230 nan 0.000 0.446 60 Q N 3.220 122.876 119.800 -0.240 0.000 2.243 60 Q HA 0.725 5.066 4.340 0.001 0.000 0.252 60 Q C -0.579 175.311 176.000 -0.182 0.000 0.909 60 Q CA 0.216 55.653 55.803 -0.609 0.000 0.922 60 Q CB 1.796 30.205 28.738 -0.548 0.000 1.215 60 Q HN 1.068 nan 8.270 nan 0.000 0.427 61 A N 3.625 126.392 122.820 -0.088 0.000 2.547 61 A HA 0.255 4.575 4.320 0.001 0.000 0.298 61 A C -1.504 176.156 177.584 0.126 0.000 1.062 61 A CA -0.787 51.306 52.037 0.092 0.000 0.748 61 A CB 1.204 20.282 19.000 0.129 0.000 1.288 61 A HN 0.669 nan 8.150 nan 0.000 0.396 62 D N 1.883 122.288 120.400 0.009 0.000 2.343 62 D HA 0.397 5.038 4.640 0.001 0.000 0.255 62 D C 0.385 176.599 176.300 -0.143 0.000 1.187 62 D CA 0.036 53.897 54.000 -0.232 0.000 0.875 62 D CB 0.775 41.507 40.800 -0.114 0.000 1.136 62 D HN 0.406 nan 8.370 nan 0.000 0.469 63 L N 2.965 124.082 121.223 -0.176 0.000 2.741 63 L HA 0.144 4.484 4.340 0.001 0.000 0.237 63 L C 0.722 177.552 176.870 -0.067 0.000 1.178 63 L CA -0.184 54.599 54.840 -0.095 0.000 0.973 63 L CB 0.047 42.055 42.059 -0.086 0.000 1.255 63 L HN 0.256 nan 8.230 nan 0.000 0.498 64 T N 0.361 114.867 114.554 -0.080 0.000 2.940 64 T HA -0.026 4.324 4.350 0.001 0.000 0.309 64 T C 0.445 175.140 174.700 -0.008 0.000 1.056 64 T CA -0.126 61.958 62.100 -0.025 0.000 1.137 64 T CB 0.504 69.367 68.868 -0.009 0.000 0.976 64 T HN 0.115 nan 8.240 nan 0.000 0.547 65 N N 1.867 120.571 118.700 0.007 0.000 2.458 65 N HA 0.250 4.990 4.740 0.001 0.000 0.258 65 N C -0.277 175.241 175.510 0.012 0.000 1.219 65 N CA 0.386 53.443 53.050 0.011 0.000 0.902 65 N CB 0.269 38.764 38.487 0.013 0.000 1.076 65 N HN 0.828 nan 8.380 nan 0.000 0.455 66 S N 1.925 117.633 115.700 0.013 0.000 2.643 66 S HA 0.296 4.767 4.470 0.001 0.000 0.266 66 S C 0.017 174.626 174.600 0.015 0.000 1.130 66 S CA -0.922 57.286 58.200 0.013 0.000 0.817 66 S CB 0.370 63.578 63.200 0.012 0.000 1.107 66 S HN 0.434 nan 8.310 nan 0.000 0.471 67 N N 0.247 118.955 118.700 0.013 0.000 2.512 67 N HA 0.042 4.782 4.740 0.001 0.000 0.183 67 N C 1.342 176.860 175.510 0.012 0.000 1.073 67 N CA 1.064 54.122 53.050 0.014 0.000 0.911 67 N CB -0.377 38.117 38.487 0.011 0.000 0.964 67 N HN 0.499 nan 8.380 nan 0.000 0.447 68 V N 0.234 120.154 119.914 0.010 0.000 3.650 68 V HA 0.059 4.180 4.120 0.001 0.000 0.271 68 V C 2.013 178.110 176.094 0.005 0.000 1.281 68 V CA 0.073 62.378 62.300 0.007 0.000 1.120 68 V CB -0.192 31.635 31.823 0.007 0.000 0.856 68 V HN 0.100 nan 8.190 nan 0.000 0.443 69 L N 1.889 123.116 121.223 0.007 0.000 2.043 69 L HA -0.073 4.267 4.340 0.001 0.000 0.212 69 L C -0.147 176.725 176.870 0.002 0.000 1.075 69 L CA 2.622 57.464 54.840 0.003 0.000 0.752 69 L CB -1.492 40.574 42.059 0.010 0.000 0.891 69 L HN 0.259 nan 8.230 nan 0.000 0.432 70 P HA -0.183 nan 4.420 nan 0.000 0.216 70 P C 1.551 178.844 177.300 -0.012 0.000 1.153 70 P CA 2.097 65.198 63.100 0.001 0.000 0.858 70 P CB -0.213 31.495 31.700 0.013 0.000 0.789 71 A N -0.809 122.007 122.820 -0.007 0.000 1.902 71 A HA -0.163 4.157 4.320 0.001 0.000 0.217 71 A C 2.358 179.937 177.584 -0.010 0.000 1.181 71 A CA 2.118 54.149 52.037 -0.009 0.000 0.623 71 A CB -1.510 17.487 19.000 -0.005 0.000 0.818 71 A HN 0.120 nan 8.150 nan 0.000 0.443 72 S N -0.846 114.849 115.700 -0.009 0.000 2.368 72 S HA -0.194 4.277 4.470 0.001 0.000 0.225 72 S C 1.948 176.536 174.600 -0.020 0.000 1.030 72 S CA 1.448 59.642 58.200 -0.010 0.000 0.999 72 S CB -0.665 62.527 63.200 -0.013 0.000 0.844 72 S HN 0.725 nan 8.310 nan 0.000 0.459 73 C N 1.299 120.582 119.300 -0.029 0.000 2.446 73 C HA -0.017 4.443 4.460 0.001 0.000 0.277 73 C C 2.674 177.652 174.990 -0.020 0.000 1.275 73 C CA 0.499 59.493 59.018 -0.039 0.000 1.727 73 C CB -1.160 26.551 27.740 -0.048 0.000 2.010 73 C HN 0.676 nan 8.230 nan 0.000 0.486 74 E N 0.938 121.125 120.200 -0.021 0.000 2.118 74 E HA -0.278 4.072 4.350 0.001 0.000 0.195 74 E C 2.010 178.612 176.600 0.002 0.000 0.992 74 E CA 1.522 57.912 56.400 -0.017 0.000 0.804 74 E CB -0.077 29.605 29.700 -0.030 0.000 0.741 74 E HN 0.573 nan 8.360 nan 0.000 0.458 75 E N 0.527 120.729 120.200 0.003 0.000 2.152 75 E HA -0.102 4.248 4.350 0.001 0.000 0.192 75 E C 1.808 178.429 176.600 0.036 0.000 0.983 75 E CA 0.855 57.264 56.400 0.015 0.000 0.818 75 E CB -0.177 29.529 29.700 0.009 0.000 0.758 75 E HN 0.397 nan 8.360 nan 0.000 0.467 76 I N 0.355 120.944 120.570 0.032 0.000 2.226 76 I HA -0.232 3.939 4.170 0.001 0.000 0.245 76 I C 1.814 177.985 176.117 0.090 0.000 1.100 76 I CA 0.596 61.926 61.300 0.050 0.000 1.374 76 I CB -0.245 37.755 38.000 0.000 0.000 1.057 76 I HN 0.172 nan 8.210 nan 0.000 0.413 77 I N 0.789 121.421 120.570 0.104 0.000 2.252 77 I HA -0.232 3.938 4.170 0.001 0.000 0.245 77 I C 2.177 178.445 176.117 0.253 0.000 1.102 77 I CA 1.416 62.831 61.300 0.191 0.000 1.385 77 I CB -1.659 36.456 38.000 0.191 0.000 1.064 77 I HN 0.300 nan 8.210 nan 0.000 0.414 78 N N 1.146 119.932 118.700 0.144 0.000 2.094 78 N HA -0.149 4.591 4.740 0.001 0.000 0.191 78 N C 2.030 177.622 175.510 0.137 0.000 1.023 78 N CA 1.555 54.678 53.050 0.122 0.000 0.857 78 N CB -0.385 38.124 38.487 0.037 0.000 1.013 78 N HN 0.243 nan 8.380 nan 0.000 0.426 79 S N -0.089 115.666 115.700 0.092 0.000 2.382 79 S HA -0.131 4.339 4.470 0.001 0.000 0.228 79 S C 2.248 176.854 174.600 0.010 0.000 1.027 79 S CA 0.779 59.004 58.200 0.043 0.000 0.991 79 S CB -0.543 62.682 63.200 0.042 0.000 0.823 79 S HN 0.531 nan 8.310 nan 0.000 0.469 80 C N 0.870 120.216 119.300 0.077 0.000 2.429 80 C HA -0.041 4.419 4.460 0.001 0.000 0.277 80 C C 2.238 177.206 174.990 -0.036 0.000 1.262 80 C CA 0.512 59.560 59.018 0.050 0.000 1.733 80 C CB -1.649 26.147 27.740 0.092 0.000 2.010 80 C HN 0.574 nan 8.230 nan 0.000 0.483 81 F N 0.769 120.727 119.950 0.013 0.000 2.186 81 F HA -0.022 4.506 4.527 0.001 0.000 0.299 81 F C 2.644 178.415 175.800 -0.048 0.000 1.090 81 F CA 1.862 59.861 58.000 -0.001 0.000 1.307 81 F CB -0.556 38.435 39.000 -0.015 0.000 1.019 81 F HN 0.181 nan 8.300 nan 0.000 0.489 82 R N 0.366 120.918 120.500 0.087 0.000 2.081 82 R HA -0.152 4.189 4.340 0.001 0.000 0.235 82 R C 2.273 178.495 176.300 -0.131 0.000 1.131 82 R CA 1.383 57.477 56.100 -0.011 0.000 0.960 82 R CB -0.409 29.876 30.300 -0.024 0.000 0.856 82 R HN 0.270 nan 8.270 nan 0.000 0.436 83 A N -0.403 122.218 122.820 -0.332 0.000 1.874 83 A HA -0.019 4.302 4.320 0.001 0.000 0.214 83 A C 1.471 178.687 177.584 -0.613 0.000 1.189 83 A CA 0.975 52.592 52.037 -0.701 0.000 0.615 83 A CB -0.148 18.007 19.000 -1.407 0.000 0.830 83 A HN 0.422 nan 8.150 nan 0.000 0.443 84 F N -2.150 117.799 119.950 -0.001 0.000 2.746 84 F HA 0.397 4.924 4.527 0.001 0.000 0.320 84 F C 1.661 177.433 175.800 -0.047 0.000 1.097 84 F CA 0.307 58.291 58.000 -0.027 0.000 1.195 84 F CB 0.737 39.710 39.000 -0.045 0.000 1.056 84 F HN 0.362 nan 8.300 nan 0.000 0.562 85 G N 2.126 110.978 108.800 0.086 0.000 2.162 85 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 85 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 85 G C 0.155 175.075 174.900 0.034 0.000 0.976 85 G CA 0.412 45.576 45.100 0.107 0.000 0.655 85 G HN 0.559 nan 8.290 nan 0.000 0.533 86 R N -2.527 117.797 120.500 -0.292 0.000 2.728 86 R HA 0.639 4.979 4.340 0.001 0.000 0.274 86 R C -1.560 174.258 176.300 -0.803 0.000 1.032 86 R CA -0.453 55.303 56.100 -0.573 0.000 0.866 86 R CB 0.753 30.952 30.300 -0.168 0.000 1.263 86 R HN 0.789 nan 8.270 nan 0.000 0.475 87 C N 1.707 120.572 119.300 -0.725 0.000 2.789 87 C HA 0.398 4.859 4.460 0.001 0.000 0.367 87 C C -0.459 174.501 174.990 -0.050 0.000 1.062 87 C CA -0.316 58.496 59.018 -0.343 0.000 1.297 87 C CB 0.488 27.992 27.740 -0.394 0.000 1.794 87 C HN 1.030 nan 8.230 nan 0.000 0.474 88 D N 2.089 122.571 120.400 0.136 0.000 2.324 88 D HA 0.220 4.861 4.640 0.001 0.000 0.212 88 D C 0.032 176.572 176.300 0.400 0.000 0.984 88 D CA 0.669 54.817 54.000 0.246 0.000 0.885 88 D CB 0.582 41.498 40.800 0.194 0.000 0.996 88 D HN 0.373 nan 8.370 nan 0.000 0.505 89 V N 1.317 121.418 119.914 0.312 0.000 2.760 89 V HA 0.420 4.541 4.120 0.001 0.000 0.309 89 V C -1.470 174.614 176.094 -0.017 0.000 1.077 89 V CA -1.000 61.343 62.300 0.073 0.000 0.910 89 V CB 2.582 34.359 31.823 -0.077 0.000 1.008 89 V HN -0.036 nan 8.190 nan 0.000 0.424 90 L N 6.102 127.160 121.223 -0.275 0.000 2.356 90 L HA 0.793 5.133 4.340 0.001 0.000 0.277 90 L C -0.891 175.848 176.870 -0.217 0.000 0.996 90 L CA -0.133 54.554 54.840 -0.256 0.000 0.822 90 L CB 1.920 43.693 42.059 -0.476 0.000 1.256 90 L HN 0.423 nan 8.230 nan 0.000 0.413 91 V N 5.093 124.928 119.914 -0.131 0.000 2.334 91 V HA 0.459 4.580 4.120 0.001 0.000 0.281 91 V C -0.217 175.830 176.094 -0.078 0.000 1.016 91 V CA -0.692 61.544 62.300 -0.107 0.000 0.832 91 V CB 1.238 33.009 31.823 -0.086 0.000 0.999 91 V HN 0.721 nan 8.190 nan 0.000 0.439 92 N N 3.998 122.648 118.700 -0.083 0.000 2.555 92 N HA 0.138 4.879 4.740 0.001 0.000 0.244 92 N C 0.644 176.131 175.510 -0.038 0.000 1.114 92 N CA 0.109 53.121 53.050 -0.063 0.000 0.963 92 N CB 0.987 39.432 38.487 -0.070 0.000 1.276 92 N HN 0.797 nan 8.380 nan 0.000 0.510 93 N N 1.301 119.993 118.700 -0.013 0.000 2.516 93 N HA 0.079 4.820 4.740 0.001 0.000 0.197 93 N C 0.197 175.729 175.510 0.036 0.000 1.064 93 N CA -0.177 52.877 53.050 0.006 0.000 0.866 93 N CB 0.296 38.792 38.487 0.014 0.000 1.255 93 N HN 0.374 nan 8.380 nan 0.000 0.447 94 A N 0.235 123.092 122.820 0.062 0.000 2.561 94 A HA 0.405 4.726 4.320 0.001 0.000 0.234 94 A C 0.024 177.658 177.584 0.083 0.000 1.055 94 A CA 0.473 52.571 52.037 0.102 0.000 0.756 94 A CB -0.082 19.003 19.000 0.142 0.000 0.986 94 A HN 0.284 nan 8.150 nan 0.000 0.505 95 S N 0.473 116.242 115.700 0.115 0.000 2.584 95 S HA 0.564 5.034 4.470 0.001 0.000 0.280 95 S C -0.555 174.161 174.600 0.194 0.000 1.162 95 S CA 0.060 58.344 58.200 0.141 0.000 0.951 95 S CB 0.802 64.090 63.200 0.146 0.000 1.108 95 S HN 1.994 nan 8.310 nan 0.000 0.464 96 A N 3.748 126.688 122.820 0.199 0.000 2.331 96 A HA 0.793 5.113 4.320 0.001 0.000 0.283 96 A C -0.793 176.954 177.584 0.272 0.000 1.142 96 A CA -0.353 51.820 52.037 0.226 0.000 0.812 96 A CB 0.108 19.210 19.000 0.171 0.000 1.074 96 A HN 1.183 nan 8.150 nan 0.000 0.497 97 F N 4.027 124.015 119.950 0.063 0.000 2.831 97 F HA 0.589 5.116 4.527 0.000 0.000 0.346 97 F C -1.394 174.471 175.800 0.108 0.000 1.224 97 F CA -0.560 57.414 58.000 -0.044 0.000 1.048 97 F CB 1.074 39.998 39.000 -0.127 0.000 1.339 97 F HN 0.728 nan 8.300 nan 0.000 0.514 98 Y N 3.993 124.084 120.300 -0.348 0.000 2.641 98 Y HA 0.681 5.232 4.550 0.001 0.000 0.333 98 Y C -3.215 172.184 175.900 -0.835 0.000 1.174 98 Y CA -3.069 54.728 58.100 -0.505 0.000 1.057 98 Y CB 0.408 38.715 38.460 -0.255 0.000 1.322 98 Y HN 0.213 nan 8.280 nan 0.000 0.457 99 P HA 0.229 nan 4.420 nan 0.000 0.271 99 P C -0.410 176.649 177.300 -0.401 0.000 1.218 99 P CA -0.079 62.305 63.100 -1.194 0.000 0.780 99 P CB 1.174 32.330 31.700 -0.908 0.000 0.901 100 T N -1.219 113.143 114.554 -0.320 0.000 3.209 100 T HA 0.410 4.760 4.350 0.001 0.000 0.366 100 T C -2.830 171.820 174.700 -0.083 0.000 1.293 100 T CA -2.220 59.812 62.100 -0.113 0.000 1.417 100 T CB -0.003 68.833 68.868 -0.053 0.000 1.013 100 T HN 0.089 nan 8.240 nan 0.000 0.572 101 P HA 0.216 nan 4.420 nan 0.000 0.266 101 P C 0.908 178.198 177.300 -0.016 0.000 1.195 101 P CA -0.445 62.632 63.100 -0.038 0.000 0.768 101 P CB 0.783 32.462 31.700 -0.035 0.000 0.838 102 L N 1.673 122.895 121.223 -0.002 0.000 2.179 102 L HA 0.010 4.351 4.340 0.001 0.000 0.208 102 L C 0.940 177.811 176.870 0.001 0.000 1.096 102 L CA 0.940 55.781 54.840 0.003 0.000 0.779 102 L CB -0.107 41.959 42.059 0.010 0.000 0.922 102 L HN 0.197 nan 8.230 nan 0.000 0.443 114 K N 1.719 122.079 120.400 -0.068 0.000 2.201 114 K HA 0.507 4.828 4.320 0.001 0.000 0.278 114 K C 0.917 177.507 176.600 -0.018 0.000 1.027 114 K CA -0.407 55.852 56.287 -0.047 0.000 0.909 114 K CB 1.558 34.012 32.500 -0.077 0.000 1.062 114 K HN 0.366 nan 8.250 nan 0.000 0.465 115 T N -1.440 113.113 114.554 -0.002 0.000 2.813 115 T HA -0.008 4.343 4.350 0.001 0.000 0.297 115 T C 1.300 176.012 174.700 0.021 0.000 1.036 115 T CA -0.784 61.320 62.100 0.006 0.000 1.044 115 T CB 1.110 69.983 68.868 0.008 0.000 0.993 115 T HN 0.285 nan 8.240 nan 0.000 0.535 116 V N 1.204 121.129 119.914 0.019 0.000 2.515 116 V HA -0.108 4.013 4.120 0.001 0.000 0.250 116 V C 2.378 178.491 176.094 0.031 0.000 1.058 116 V CA 2.131 64.446 62.300 0.026 0.000 1.064 116 V CB -1.057 30.775 31.823 0.016 0.000 0.675 116 V HN 0.951 nan 8.190 nan 0.000 0.461 117 E N 0.045 120.260 120.200 0.024 0.000 2.085 117 E HA -0.185 4.166 4.350 0.001 0.000 0.194 117 E C 2.221 178.843 176.600 0.037 0.000 0.994 117 E CA 2.098 58.513 56.400 0.025 0.000 0.801 117 E CB -0.746 28.965 29.700 0.018 0.000 0.743 117 E HN 0.606 nan 8.360 nan 0.000 0.453 118 T N 0.900 115.480 114.554 0.044 0.000 2.737 118 T HA -0.167 4.184 4.350 0.001 0.000 0.265 118 T C 1.811 176.573 174.700 0.104 0.000 1.038 118 T CA 1.379 63.516 62.100 0.062 0.000 1.144 118 T CB -0.251 68.647 68.868 0.050 0.000 0.866 118 T HN 0.193 nan 8.240 nan 0.000 0.434 119 Q N 0.331 120.205 119.800 0.123 0.000 2.061 119 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 119 Q C 2.571 178.628 176.000 0.095 0.000 0.984 119 Q CA 1.343 57.258 55.803 0.186 0.000 0.846 119 Q CB -0.533 28.307 28.738 0.170 0.000 0.902 119 Q HN 0.330 nan 8.270 nan 0.000 0.421 120 V N 1.050 120.998 119.914 0.057 0.000 2.255 120 V HA -0.321 3.800 4.120 0.001 0.000 0.247 120 V C 2.299 178.411 176.094 0.030 0.000 1.051 120 V CA 1.938 64.256 62.300 0.030 0.000 1.018 120 V CB -1.110 30.724 31.823 0.019 0.000 0.641 120 V HN 0.446 nan 8.190 nan 0.000 0.445 121 A N -0.491 122.353 122.820 0.040 0.000 1.883 121 A HA -0.259 4.062 4.320 0.001 0.000 0.217 121 A C 2.188 179.798 177.584 0.043 0.000 1.186 121 A CA 2.076 54.135 52.037 0.036 0.000 0.624 121 A CB -0.474 18.549 19.000 0.037 0.000 0.822 121 A HN 0.652 nan 8.150 nan 0.000 0.444 122 E N -0.391 119.855 120.200 0.076 0.000 2.028 122 E HA -0.084 4.266 4.350 0.001 0.000 0.190 122 E C 2.051 178.683 176.600 0.055 0.000 0.984 122 E CA 1.124 57.580 56.400 0.094 0.000 0.800 122 E CB -0.250 29.572 29.700 0.204 0.000 0.758 122 E HN 0.598 nan 8.360 nan 0.000 0.448 123 L N 0.740 121.971 121.223 0.012 0.000 2.044 123 L HA -0.136 4.204 4.340 0.001 0.000 0.205 123 L C 2.336 179.204 176.870 -0.004 0.000 1.075 123 L CA 0.504 55.325 54.840 -0.032 0.000 0.747 123 L CB -0.194 41.798 42.059 -0.112 0.000 0.903 123 L HN 0.188 nan 8.230 nan 0.000 0.435 124 I N -0.114 120.453 120.570 -0.004 0.000 2.500 124 I HA -0.073 4.098 4.170 0.001 0.000 0.252 124 I C 2.607 178.722 176.117 -0.004 0.000 1.142 124 I CA 1.301 62.595 61.300 -0.010 0.000 1.451 124 I CB -1.920 36.072 38.000 -0.012 0.000 1.093 124 I HN 0.191 nan 8.210 nan 0.000 0.430 125 G N 1.456 110.260 108.800 0.007 0.000 2.453 125 G HA2 -0.290 3.671 3.960 0.001 0.000 0.215 125 G HA3 -0.290 3.671 3.960 0.001 0.000 0.215 125 G C 1.749 176.653 174.900 0.007 0.000 1.201 125 G CA 1.940 47.045 45.100 0.009 0.000 0.784 125 G HN 0.453 nan 8.290 nan 0.000 0.545 126 T N -0.827 113.735 114.554 0.013 0.000 2.777 126 T HA -0.086 4.265 4.350 0.001 0.000 0.266 126 T C 2.056 176.763 174.700 0.012 0.000 1.040 126 T CA 1.438 63.547 62.100 0.017 0.000 1.141 126 T CB -0.304 68.593 68.868 0.049 0.000 0.868 126 T HN 0.207 nan 8.240 nan 0.000 0.444 127 N N 1.349 120.052 118.700 0.006 0.000 2.416 127 N HA 0.250 4.991 4.740 0.001 0.000 0.177 127 N C 1.636 177.125 175.510 -0.034 0.000 1.036 127 N CA 1.121 54.156 53.050 -0.025 0.000 0.901 127 N CB 0.158 38.602 38.487 -0.070 0.000 0.976 127 N HN 0.676 nan 8.380 nan 0.000 0.444 128 A N -0.077 122.734 122.820 -0.016 0.000 1.773 128 A HA 0.202 4.523 4.320 0.001 0.000 0.210 128 A C 1.643 179.250 177.584 0.038 0.000 1.775 128 A CA -0.124 51.909 52.037 -0.005 0.000 1.157 128 A CB 0.107 19.090 19.000 -0.028 0.000 1.119 128 A HN -0.042 nan 8.150 nan 0.000 0.501 129 I N 1.271 121.862 120.570 0.036 0.000 2.286 129 I HA -0.087 4.084 4.170 0.001 0.000 0.245 129 I C 2.860 179.059 176.117 0.136 0.000 1.104 129 I CA 1.650 63.004 61.300 0.089 0.000 1.397 129 I CB -1.738 36.293 38.000 0.051 0.000 1.072 129 I HN 0.341 nan 8.210 nan 0.000 0.417 130 A N 1.841 124.695 122.820 0.056 0.000 1.858 130 A HA -0.110 4.211 4.320 0.001 0.000 0.216 130 A C 0.267 177.857 177.584 0.009 0.000 1.190 130 A CA 1.677 53.723 52.037 0.016 0.000 0.617 130 A CB -2.068 16.914 19.000 -0.030 0.000 0.827 130 A HN 0.271 nan 8.150 nan 0.000 0.443 131 P HA -0.201 nan 4.420 nan 0.000 0.216 131 P C 1.487 178.808 177.300 0.035 0.000 1.153 131 P CA 1.349 64.449 63.100 0.001 0.000 0.858 131 P CB -0.186 31.515 31.700 0.002 0.000 0.789 132 F N 0.150 120.073 119.950 -0.044 0.000 2.102 132 F HA -0.162 4.366 4.527 0.002 0.000 0.298 132 F C 1.923 177.708 175.800 -0.024 0.000 1.105 132 F CA 1.540 59.520 58.000 -0.033 0.000 1.239 132 F CB -0.985 37.999 39.000 -0.027 0.000 0.991 132 F HN -0.254 nan 8.300 nan 0.000 0.474 133 L N -0.178 120.955 121.223 -0.150 0.000 2.093 133 L HA -0.184 4.156 4.340 0.001 0.000 0.208 133 L C 2.483 179.235 176.870 -0.198 0.000 1.085 133 L CA 0.941 55.626 54.840 -0.259 0.000 0.755 133 L CB -0.746 41.285 42.059 -0.045 0.000 0.904 133 L HN 0.229 nan 8.230 nan 0.000 0.435 134 L N -0.805 120.349 121.223 -0.115 0.000 2.083 134 L HA -0.188 4.153 4.340 0.001 0.000 0.209 134 L C 2.620 179.458 176.870 -0.054 0.000 1.083 134 L CA 1.358 56.157 54.840 -0.069 0.000 0.752 134 L CB -0.789 41.230 42.059 -0.067 0.000 0.899 134 L HN 0.244 nan 8.230 nan 0.000 0.433 135 T N -0.397 114.086 114.554 -0.118 0.000 2.708 135 T HA -0.277 4.074 4.350 0.001 0.000 0.266 135 T C 1.832 176.471 174.700 -0.102 0.000 1.037 135 T CA 1.705 63.742 62.100 -0.105 0.000 1.146 135 T CB -0.193 68.600 68.868 -0.124 0.000 0.865 135 T HN 0.282 nan 8.240 nan 0.000 0.435 136 M N 1.038 120.469 119.600 -0.281 0.000 2.065 136 M HA -0.160 4.320 4.480 0.001 0.000 0.259 136 M C 2.330 178.545 176.300 -0.142 0.000 1.069 136 M CA 1.742 56.871 55.300 -0.285 0.000 1.110 136 M CB -0.216 32.100 32.600 -0.472 0.000 1.328 136 M HN 0.101 nan 8.290 nan 0.000 0.405 137 S N 0.076 115.715 115.700 -0.101 0.000 2.383 137 S HA -0.136 4.334 4.470 0.001 0.000 0.227 137 S C 1.521 176.133 174.600 0.021 0.000 1.026 137 S CA 1.415 59.587 58.200 -0.047 0.000 0.981 137 S CB -0.637 62.547 63.200 -0.027 0.000 0.818 137 S HN 0.624 nan 8.310 nan 0.000 0.472 138 F N 2.519 122.432 119.950 -0.061 0.000 2.095 138 F HA -0.157 4.370 4.527 0.001 0.000 0.298 138 F C 2.305 178.088 175.800 -0.029 0.000 1.104 138 F CA 1.305 59.303 58.000 -0.002 0.000 1.232 138 F CB -0.569 38.420 39.000 -0.017 0.000 0.987 138 F HN 0.186 nan 8.300 nan 0.000 0.475 139 A N -0.293 122.579 122.820 0.088 0.000 1.898 139 A HA -0.212 4.108 4.320 0.001 0.000 0.216 139 A C 2.056 179.510 177.584 -0.216 0.000 1.181 139 A CA 1.507 53.487 52.037 -0.095 0.000 0.620 139 A CB -1.036 17.886 19.000 -0.131 0.000 0.819 139 A HN 0.518 nan 8.150 nan 0.000 0.442 140 Q N -0.369 119.326 119.800 -0.175 0.000 2.197 140 Q HA -0.161 4.179 4.340 0.001 0.000 0.207 140 Q C 1.979 177.869 176.000 -0.182 0.000 0.984 140 Q CA 1.593 57.294 55.803 -0.170 0.000 0.869 140 Q CB -0.155 28.501 28.738 -0.137 0.000 0.906 140 Q HN 0.446 nan 8.270 nan 0.000 0.426 141 R N -0.140 120.231 120.500 -0.214 0.000 2.240 141 R HA 0.076 4.417 4.340 0.001 0.000 0.203 141 R C 0.451 176.630 176.300 -0.202 0.000 1.011 141 R CA 0.311 56.237 56.100 -0.291 0.000 1.007 141 R CB 0.000 30.047 30.300 -0.421 0.000 0.911 141 R HN 0.386 nan 8.270 nan 0.000 0.468 153 N N 0.627 119.355 118.700 0.047 0.000 2.750 153 N HA 0.411 5.151 4.740 0.001 0.000 0.253 153 N C -1.520 174.049 175.510 0.099 0.000 1.408 153 N CA -0.401 52.684 53.050 0.058 0.000 0.780 153 N CB 0.042 38.554 38.487 0.043 0.000 1.191 153 N HN 0.692 nan 8.380 nan 0.000 0.511 154 L N 1.357 122.652 121.223 0.121 0.000 2.305 154 L HA 0.607 4.947 4.340 0.001 0.000 0.281 154 L C 0.421 177.383 176.870 0.153 0.000 1.085 154 L CA -0.414 54.548 54.840 0.204 0.000 0.813 154 L CB 1.144 43.357 42.059 0.257 0.000 1.157 154 L HN 0.547 nan 8.230 nan 0.000 0.436 155 S N 3.150 118.917 115.700 0.111 0.000 2.615 155 S HA 0.739 5.210 4.470 0.001 0.000 0.269 155 S C -1.075 173.394 174.600 -0.219 0.000 1.161 155 S CA -0.904 57.274 58.200 -0.036 0.000 0.817 155 S CB 1.652 64.826 63.200 -0.044 0.000 1.131 155 S HN 0.410 nan 8.310 nan 0.000 0.467 156 I N 1.209 121.633 120.570 -0.244 0.000 2.545 156 I HA 0.616 4.786 4.170 0.001 0.000 0.292 156 I C -1.254 174.753 176.117 -0.182 0.000 1.040 156 I CA -1.122 59.991 61.300 -0.310 0.000 1.068 156 I CB 2.276 40.061 38.000 -0.359 0.000 1.251 156 I HN 0.522 nan 8.210 nan 0.000 0.424 157 V N 4.989 124.804 119.914 -0.164 0.000 2.483 157 V HA 0.413 4.534 4.120 0.001 0.000 0.297 157 V C -0.524 175.511 176.094 -0.099 0.000 1.027 157 V CA -0.788 61.445 62.300 -0.111 0.000 0.855 157 V CB 1.763 33.529 31.823 -0.095 0.000 0.995 157 V HN 0.624 nan 8.190 nan 0.000 0.424 158 N N 4.296 122.949 118.700 -0.079 0.000 2.421 158 N HA 0.442 5.182 4.740 0.001 0.000 0.285 158 N C -0.851 174.624 175.510 -0.058 0.000 1.027 158 N CA -0.589 52.420 53.050 -0.068 0.000 0.918 158 N CB 2.184 40.633 38.487 -0.062 0.000 1.152 158 N HN 0.420 nan 8.380 nan 0.000 0.485 159 L N 2.602 123.793 121.223 -0.053 0.000 2.295 159 L HA 0.254 4.595 4.340 0.001 0.000 0.288 159 L C 0.646 177.480 176.870 -0.060 0.000 1.079 159 L CA -0.074 54.737 54.840 -0.050 0.000 0.830 159 L CB -0.347 41.688 42.059 -0.040 0.000 1.200 159 L HN 0.541 nan 8.230 nan 0.000 0.438 160 C N 2.409 121.668 119.300 -0.067 0.000 2.108 160 C HA 0.511 4.971 4.460 0.001 0.000 0.348 160 C C 0.488 175.424 174.990 -0.089 0.000 2.883 160 C CA -0.507 58.457 59.018 -0.090 0.000 1.843 160 C CB 1.553 29.240 27.740 -0.089 0.000 2.291 160 C HN 0.741 nan 8.230 nan 0.000 0.353 161 D N -1.170 119.168 120.400 -0.103 0.000 2.890 161 D HA 0.407 5.048 4.640 0.001 0.000 0.233 161 D C 0.201 176.452 176.300 -0.081 0.000 1.306 161 D CA -0.174 53.777 54.000 -0.082 0.000 0.929 161 D CB 1.764 42.529 40.800 -0.059 0.000 1.512 161 D HN 0.534 nan 8.370 nan 0.000 0.568 162 A N 3.878 126.661 122.820 -0.063 0.000 2.070 162 A HA -0.095 4.225 4.320 0.001 0.000 0.220 162 A C 1.526 179.092 177.584 -0.030 0.000 1.159 162 A CA 0.976 52.986 52.037 -0.045 0.000 0.656 162 A CB -0.156 18.825 19.000 -0.033 0.000 0.800 162 A HN 0.564 nan 8.150 nan 0.000 0.453 163 M N 0.488 120.074 119.600 -0.023 0.000 2.493 163 M HA 0.074 4.554 4.480 0.001 0.000 0.244 163 M C 1.644 177.957 176.300 0.021 0.000 1.182 163 M CA 0.208 55.518 55.300 0.016 0.000 0.981 163 M CB -0.485 32.134 32.600 0.032 0.000 1.551 163 M HN 0.391 nan 8.290 nan 0.000 0.476 164 V N -1.759 118.128 119.914 -0.045 0.000 2.568 164 V HA -0.160 3.961 4.120 0.001 0.000 0.253 164 V C 1.186 177.306 176.094 0.044 0.000 1.072 164 V CA 1.785 64.022 62.300 -0.105 0.000 1.084 164 V CB -0.582 30.986 31.823 -0.425 0.000 0.676 164 V HN 0.268 nan 8.190 nan 0.000 0.469 165 D N -0.199 120.237 120.400 0.060 0.000 2.349 165 D HA 0.134 4.774 4.640 0.001 0.000 0.214 165 D C 0.775 177.141 176.300 0.110 0.000 1.063 165 D CA 0.406 54.483 54.000 0.127 0.000 0.847 165 D CB 0.403 41.258 40.800 0.093 0.000 0.933 165 D HN 0.627 nan 8.370 nan 0.000 0.513 166 Q N 1.131 120.991 119.800 0.102 0.000 3.075 166 Q HA 0.223 4.564 4.340 0.001 0.000 0.318 166 Q C -2.301 173.775 176.000 0.127 0.000 0.907 166 Q CA -1.231 54.636 55.803 0.106 0.000 0.882 166 Q CB 2.005 30.801 28.738 0.097 0.000 1.386 166 Q HN 0.089 nan 8.270 nan 0.000 0.408 170 A N 3.031 125.978 122.820 0.212 0.000 2.952 170 A HA -0.178 4.143 4.320 0.001 0.000 0.252 170 A C -0.424 177.162 177.584 0.004 0.000 1.323 170 A CA 1.549 53.641 52.037 0.091 0.000 0.957 170 A CB -2.615 16.393 19.000 0.013 0.000 1.130 170 A HN 1.030 nan 8.150 nan 0.000 0.799 171 F N 0.664 120.648 119.950 0.056 0.000 2.983 171 F HA 0.326 4.853 4.527 -0.000 0.000 0.307 171 F C 1.682 177.555 175.800 0.122 0.000 1.218 171 F CA 0.647 58.689 58.000 0.069 0.000 1.323 171 F CB 0.307 39.367 39.000 0.100 0.000 0.989 171 F HN 0.174 nan 8.300 nan 0.000 0.509 172 S N 0.215 116.017 115.700 0.169 0.000 2.353 172 S HA -0.178 4.293 4.470 0.001 0.000 0.222 172 S C 2.239 176.907 174.600 0.113 0.000 1.035 172 S CA 1.360 59.637 58.200 0.128 0.000 1.025 172 S CB -0.216 63.024 63.200 0.065 0.000 0.902 172 S HN 0.462 nan 8.310 nan 0.000 0.440 173 L N -0.280 120.988 121.223 0.075 0.000 2.056 173 L HA -0.114 4.226 4.340 0.001 0.000 0.207 173 L C 2.343 179.261 176.870 0.080 0.000 1.078 173 L CA 1.487 56.355 54.840 0.046 0.000 0.749 173 L CB -0.555 41.505 42.059 0.001 0.000 0.901 173 L HN 0.361 nan 8.230 nan 0.000 0.433 174 Y N 0.903 121.220 120.300 0.028 0.000 2.128 174 Y HA -0.338 4.213 4.550 0.001 0.000 0.284 174 Y C 2.532 178.510 175.900 0.131 0.000 1.154 174 Y CA 2.137 60.297 58.100 0.100 0.000 1.149 174 Y CB -0.444 38.173 38.460 0.263 0.000 0.976 174 Y HN 0.220 nan 8.280 nan 0.000 0.505 175 N N -0.146 118.657 118.700 0.172 0.000 2.120 175 N HA -0.218 4.523 4.740 0.001 0.000 0.188 175 N C 1.858 177.422 175.510 0.090 0.000 1.024 175 N CA 1.705 54.817 53.050 0.104 0.000 0.852 175 N CB -0.199 38.439 38.487 0.252 0.000 1.003 175 N HN 0.470 nan 8.380 nan 0.000 0.424 176 M N 0.187 119.826 119.600 0.066 0.000 2.108 176 M HA -0.094 4.386 4.480 0.001 0.000 0.261 176 M C 2.324 178.624 176.300 0.000 0.000 1.066 176 M CA 1.722 57.043 55.300 0.035 0.000 1.107 176 M CB -0.490 32.115 32.600 0.007 0.000 1.356 176 M HN 0.225 nan 8.290 nan 0.000 0.406 177 G N 0.362 109.122 108.800 -0.066 0.000 2.421 177 G HA2 -0.189 3.771 3.960 0.001 0.000 0.216 177 G HA3 -0.189 3.771 3.960 0.001 0.000 0.216 177 G C 1.664 176.479 174.900 -0.142 0.000 1.171 177 G CA 0.735 45.773 45.100 -0.103 0.000 0.775 177 G HN 0.231 nan 8.290 nan 0.000 0.543 178 K N 0.173 120.418 120.400 -0.258 0.000 2.097 178 K HA -0.011 4.309 4.320 0.001 0.000 0.205 178 K C 2.083 178.578 176.600 -0.175 0.000 1.050 178 K CA 0.652 56.776 56.287 -0.271 0.000 0.938 178 K CB -0.604 31.636 32.500 -0.434 0.000 0.718 178 K HN 0.417 nan 8.250 nan 0.000 0.442 179 H N 0.585 119.583 119.070 -0.120 0.000 2.321 179 H HA -0.056 4.501 4.556 0.002 0.000 0.300 179 H C 1.944 177.233 175.328 -0.065 0.000 1.087 179 H CA 1.659 57.663 56.048 -0.072 0.000 1.319 179 H CB 0.071 29.802 29.762 -0.052 0.000 1.379 179 H HN 0.192 nan 8.280 nan 0.000 0.501 180 A N 1.043 123.896 122.820 0.055 0.000 1.940 180 A HA -0.162 4.159 4.320 0.001 0.000 0.219 180 A C 2.490 180.064 177.584 -0.017 0.000 1.176 180 A CA 1.354 53.392 52.037 0.001 0.000 0.631 180 A CB -0.757 18.228 19.000 -0.025 0.000 0.814 180 A HN 0.293 nan 8.150 nan 0.000 0.446 181 L N -0.131 121.068 121.223 -0.039 0.000 2.131 181 L HA -0.095 4.246 4.340 0.001 0.000 0.210 181 L C 2.363 179.209 176.870 -0.040 0.000 1.092 181 L CA 1.631 56.445 54.840 -0.044 0.000 0.759 181 L CB -0.385 41.632 42.059 -0.071 0.000 0.903 181 L HN 0.174 nan 8.230 nan 0.000 0.435 182 V N -0.346 119.538 119.914 -0.050 0.000 2.358 182 V HA -0.186 3.935 4.120 0.001 0.000 0.246 182 V C 2.603 178.690 176.094 -0.013 0.000 1.047 182 V CA 1.689 63.965 62.300 -0.041 0.000 1.035 182 V CB -1.640 30.148 31.823 -0.058 0.000 0.658 182 V HN 0.591 nan 8.190 nan 0.000 0.452 183 G N 0.092 108.892 108.800 0.001 0.000 2.446 183 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 183 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 183 G C 1.592 176.497 174.900 0.008 0.000 1.168 183 G CA 1.218 46.321 45.100 0.005 0.000 0.771 183 G HN 0.441 nan 8.290 nan 0.000 0.551 184 L N 1.044 122.274 121.223 0.011 0.000 2.042 184 L HA -0.035 4.305 4.340 0.001 0.000 0.210 184 L C 2.896 179.781 176.870 0.025 0.000 1.076 184 L CA 2.706 57.569 54.840 0.039 0.000 0.749 184 L CB -1.064 41.029 42.059 0.057 0.000 0.893 184 L HN 0.200 nan 8.230 nan 0.000 0.432 185 T N -0.606 113.949 114.554 0.001 0.000 2.684 185 T HA -0.234 4.116 4.350 0.001 0.000 0.267 185 T C 1.818 176.514 174.700 -0.006 0.000 1.036 185 T CA 1.962 64.054 62.100 -0.012 0.000 1.148 185 T CB -0.212 68.641 68.868 -0.026 0.000 0.863 185 T HN 0.513 nan 8.240 nan 0.000 0.436 186 Q N 0.484 120.284 119.800 -0.001 0.000 2.049 186 Q HA -0.013 4.328 4.340 0.001 0.000 0.198 186 Q C 2.829 178.836 176.000 0.012 0.000 0.971 186 Q CA 1.299 57.104 55.803 0.002 0.000 0.833 186 Q CB -0.193 28.546 28.738 0.003 0.000 0.896 186 Q HN 0.366 nan 8.270 nan 0.000 0.434 187 S N 0.859 116.572 115.700 0.021 0.000 2.370 187 S HA -0.178 4.292 4.470 0.001 0.000 0.226 187 S C 2.050 176.677 174.600 0.046 0.000 1.033 187 S CA 1.168 59.388 58.200 0.034 0.000 1.011 187 S CB -0.282 62.944 63.200 0.043 0.000 0.852 187 S HN 0.493 nan 8.310 nan 0.000 0.457 188 A N 1.354 124.201 122.820 0.045 0.000 1.930 188 A HA 0.212 4.532 4.320 0.001 0.000 0.217 188 A C 2.339 179.941 177.584 0.030 0.000 1.175 188 A CA 1.544 53.606 52.037 0.042 0.000 0.627 188 A CB -1.026 17.991 19.000 0.028 0.000 0.815 188 A HN 0.500 nan 8.150 nan 0.000 0.443 189 A N -0.270 122.558 122.820 0.013 0.000 1.908 189 A HA -0.098 4.223 4.320 0.001 0.000 0.218 189 A C 2.154 179.746 177.584 0.014 0.000 1.181 189 A CA 1.811 53.850 52.037 0.004 0.000 0.627 189 A CB -0.670 18.322 19.000 -0.015 0.000 0.818 189 A HN 0.671 nan 8.150 nan 0.000 0.445 190 L N -0.250 120.984 121.223 0.018 0.000 2.017 190 L HA -0.149 4.192 4.340 0.001 0.000 0.208 190 L C 2.347 179.245 176.870 0.047 0.000 1.073 190 L CA 2.734 57.587 54.840 0.022 0.000 0.745 190 L CB -0.483 41.589 42.059 0.021 0.000 0.894 190 L HN 0.595 nan 8.230 nan 0.000 0.432 191 E N -0.936 119.304 120.200 0.067 0.000 2.158 191 E HA -0.127 4.224 4.350 0.001 0.000 0.191 191 E C 1.977 178.684 176.600 0.178 0.000 0.982 191 E CA 0.802 57.266 56.400 0.106 0.000 0.823 191 E CB -0.031 29.728 29.700 0.098 0.000 0.766 191 E HN 0.570 nan 8.360 nan 0.000 0.468 192 L N 0.017 121.331 121.223 0.153 0.000 2.592 192 L HA 0.230 4.571 4.340 0.001 0.000 0.227 192 L C 2.275 179.279 176.870 0.224 0.000 1.127 192 L CA 0.206 55.185 54.840 0.233 0.000 0.884 192 L CB 0.004 42.133 42.059 0.116 0.000 1.065 192 L HN 0.143 nan 8.230 nan 0.000 0.457 193 A N 1.596 124.487 122.820 0.119 0.000 1.892 193 A HA -0.149 4.171 4.320 0.001 0.000 0.218 193 A C -0.015 177.598 177.584 0.048 0.000 1.188 193 A CA 1.736 53.807 52.037 0.058 0.000 0.631 193 A CB -1.698 17.306 19.000 0.007 0.000 0.822 193 A HN 0.287 nan 8.150 nan 0.000 0.447 194 P HA -0.132 nan 4.420 nan 0.000 0.219 194 P C 0.432 177.625 177.300 -0.179 0.000 1.146 194 P CA 1.028 64.055 63.100 -0.121 0.000 0.808 194 P CB -0.197 31.355 31.700 -0.246 0.000 0.779 195 Y N -1.509 118.802 120.300 0.018 0.000 2.490 195 Y HA 0.337 4.887 4.550 0.001 0.000 0.281 195 Y C 1.813 177.731 175.900 0.031 0.000 1.174 195 Y CA 0.417 58.531 58.100 0.023 0.000 1.295 195 Y CB -0.720 37.758 38.460 0.030 0.000 1.062 195 Y HN -0.036 nan 8.280 nan 0.000 0.522 196 G N 1.188 110.075 108.800 0.144 0.000 2.198 196 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 196 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 196 G C -0.112 174.859 174.900 0.118 0.000 1.025 196 G CA 0.081 45.241 45.100 0.099 0.000 0.769 196 G HN 0.373 nan 8.290 nan 0.000 0.507 197 I N 0.593 121.253 120.570 0.150 0.000 2.321 197 I HA 0.389 4.559 4.170 0.001 0.000 0.291 197 I C 0.948 177.110 176.117 0.075 0.000 0.998 197 I CA -0.750 60.638 61.300 0.147 0.000 1.227 197 I CB 0.986 39.113 38.000 0.211 0.000 1.368 197 I HN 0.036 nan 8.210 nan 0.000 0.466 198 R N 4.881 125.401 120.500 0.034 0.000 2.457 198 R HA 0.703 5.043 4.340 0.001 0.000 0.284 198 R C -1.093 175.183 176.300 -0.039 0.000 1.024 198 R CA -0.705 55.388 56.100 -0.013 0.000 1.025 198 R CB 1.796 32.077 30.300 -0.033 0.000 1.063 198 R HN 0.333 nan 8.270 nan 0.000 0.493 199 V N 3.257 123.143 119.914 -0.047 0.000 2.569 199 V HA 0.379 4.499 4.120 0.001 0.000 0.301 199 V C -0.584 175.477 176.094 -0.054 0.000 1.044 199 V CA -0.892 61.370 62.300 -0.063 0.000 0.874 199 V CB 1.610 33.404 31.823 -0.049 0.000 1.002 199 V HN 0.811 nan 8.190 nan 0.000 0.424 200 N N 2.026 120.689 118.700 -0.061 0.000 2.697 200 N HA 0.760 5.500 4.740 0.001 0.000 0.272 200 N C -0.392 175.091 175.510 -0.045 0.000 1.381 200 N CA -0.393 52.631 53.050 -0.044 0.000 0.797 200 N CB 2.879 41.344 38.487 -0.037 0.000 1.523 200 N HN 0.809 nan 8.380 nan 0.000 0.518 201 G N -0.538 108.245 108.800 -0.030 0.000 2.574 201 G HA2 0.610 4.570 3.960 0.001 0.000 0.299 201 G HA3 0.610 4.570 3.960 0.001 0.000 0.299 201 G C -1.393 173.496 174.900 -0.019 0.000 1.298 201 G CA -0.332 44.748 45.100 -0.034 0.000 0.952 201 G HN 0.246 nan 8.290 nan 0.000 0.477 202 V N 0.373 120.271 119.914 -0.026 0.000 2.487 202 V HA 0.708 4.828 4.120 0.001 0.000 0.298 202 V C 0.063 176.135 176.094 -0.036 0.000 1.028 202 V CA -0.709 61.580 62.300 -0.020 0.000 0.860 202 V CB 1.570 33.384 31.823 -0.015 0.000 0.991 202 V HN 1.168 nan 8.190 nan 0.000 0.427 203 A N 7.227 130.025 122.820 -0.036 0.000 2.399 203 A HA 0.830 5.151 4.320 0.001 0.000 0.327 203 A C -2.771 174.782 177.584 -0.051 0.000 1.367 203 A CA -1.632 50.375 52.037 -0.050 0.000 0.842 203 A CB 0.628 19.597 19.000 -0.051 0.000 1.142 203 A HN 0.591 nan 8.150 nan 0.000 0.495 204 P HA 0.281 nan 4.420 nan 0.000 0.272 204 P C 0.978 178.228 177.300 -0.083 0.000 1.230 204 P CA 0.248 63.305 63.100 -0.072 0.000 0.788 204 P CB 1.206 32.852 31.700 -0.090 0.000 0.949 205 G N 0.541 109.293 108.800 -0.080 0.000 2.548 205 G HA2 0.280 4.241 3.960 0.001 0.000 0.221 205 G HA3 0.280 4.241 3.960 0.001 0.000 0.221 205 G C -0.262 174.543 174.900 -0.160 0.000 1.796 205 G CA 0.112 45.160 45.100 -0.085 0.000 0.889 205 G HN 0.543 nan 8.290 nan 0.000 0.599 206 V N -0.905 118.930 119.914 -0.132 0.000 2.370 206 V HA 0.753 4.874 4.120 0.001 0.000 0.283 206 V C 0.023 176.043 176.094 -0.123 0.000 1.023 206 V CA -0.030 62.157 62.300 -0.189 0.000 0.857 206 V CB 0.984 32.719 31.823 -0.146 0.000 0.985 206 V HN 0.477 nan 8.190 nan 0.000 0.443 207 S N 4.497 120.109 115.700 -0.146 0.000 4.225 207 S HA 0.603 5.073 4.470 0.001 0.000 0.215 207 S C 0.098 174.639 174.600 -0.098 0.000 1.051 207 S CA -0.869 57.271 58.200 -0.100 0.000 1.729 207 S CB 0.529 63.671 63.200 -0.096 0.000 0.892 207 S HN 0.826 nan 8.310 nan 0.000 0.720 208 L N 2.986 124.159 121.223 -0.084 0.000 2.615 208 L HA 0.155 4.495 4.340 0.001 0.000 0.271 208 L C -0.349 176.464 176.870 -0.094 0.000 1.183 208 L CA -0.038 54.761 54.840 -0.068 0.000 0.933 208 L CB -0.505 41.524 42.059 -0.050 0.000 1.199 208 L HN 0.465 nan 8.230 nan 0.000 0.487 209 L N 5.577 126.753 121.223 -0.078 0.000 2.452 209 L HA 0.249 4.589 4.340 0.001 0.000 0.267 209 L C -1.765 175.076 176.870 -0.049 0.000 1.188 209 L CA -1.800 52.984 54.840 -0.093 0.000 0.821 209 L CB 0.098 42.123 42.059 -0.056 0.000 1.102 209 L HN 0.386 nan 8.230 nan 0.000 0.470 210 P HA -0.070 nan 4.420 nan 0.000 0.266 210 P C 0.764 178.086 177.300 0.037 0.000 1.195 210 P CA -0.211 62.908 63.100 0.032 0.000 0.768 210 P CB 0.560 32.324 31.700 0.105 0.000 0.838 211 V N 1.070 121.007 119.914 0.039 0.000 2.515 211 V HA -0.208 3.913 4.120 0.001 0.000 0.250 211 V C 1.899 178.017 176.094 0.041 0.000 1.058 211 V CA 1.882 64.202 62.300 0.034 0.000 1.064 211 V CB -1.925 29.916 31.823 0.029 0.000 0.675 211 V HN 0.514 nan 8.190 nan 0.000 0.461 212 A N 0.153 123.005 122.820 0.053 0.000 1.972 212 A HA 0.053 4.374 4.320 0.001 0.000 0.219 212 A C 1.596 179.215 177.584 0.058 0.000 1.169 212 A CA 1.479 53.548 52.037 0.053 0.000 0.635 212 A CB -0.447 18.591 19.000 0.063 0.000 0.810 212 A HN 0.668 nan 8.150 nan 0.000 0.446 213 M N 0.803 120.444 119.600 0.067 0.000 2.239 213 M HA 0.352 4.832 4.480 0.001 0.000 0.348 213 M C 0.673 177.012 176.300 0.065 0.000 1.239 213 M CA 0.074 55.420 55.300 0.077 0.000 1.114 213 M CB 0.496 33.147 32.600 0.085 0.000 1.641 213 M HN 0.288 nan 8.290 nan 0.000 0.453 214 G N 2.571 111.412 108.800 0.068 0.000 2.539 214 G HA2 0.090 4.050 3.960 0.001 0.000 0.258 214 G HA3 0.090 4.050 3.960 0.001 0.000 0.258 214 G C 0.273 175.209 174.900 0.059 0.000 1.202 214 G CA -0.435 44.698 45.100 0.055 0.000 0.851 214 G HN 0.927 nan 8.290 nan 0.000 0.556 215 E N -0.052 120.176 120.200 0.046 0.000 2.110 215 E HA -0.169 4.182 4.350 0.001 0.000 0.193 215 E C 2.141 178.771 176.600 0.050 0.000 0.988 215 E CA 1.773 58.200 56.400 0.044 0.000 0.804 215 E CB -0.079 29.640 29.700 0.032 0.000 0.745 215 E HN 0.739 nan 8.360 nan 0.000 0.458 216 E N 0.168 120.395 120.200 0.044 0.000 2.058 216 E HA -0.274 4.077 4.350 0.001 0.000 0.194 216 E C 2.004 178.637 176.600 0.055 0.000 0.997 216 E CA 1.507 57.931 56.400 0.040 0.000 0.801 216 E CB -0.148 29.570 29.700 0.031 0.000 0.746 216 E HN 0.390 nan 8.360 nan 0.000 0.450 217 E N 0.104 120.352 120.200 0.080 0.000 2.152 217 E HA -0.167 4.183 4.350 0.001 0.000 0.192 217 E C 1.896 178.619 176.600 0.205 0.000 0.983 217 E CA 0.813 57.289 56.400 0.127 0.000 0.818 217 E CB 0.166 29.957 29.700 0.153 0.000 0.758 217 E HN 0.153 nan 8.360 nan 0.000 0.467 218 K N 0.497 120.995 120.400 0.163 0.000 2.057 218 K HA -0.154 4.167 4.320 0.001 0.000 0.207 218 K C 1.804 178.497 176.600 0.156 0.000 1.049 218 K CA 1.504 57.891 56.287 0.168 0.000 0.931 218 K CB -0.045 32.511 32.500 0.094 0.000 0.714 218 K HN 0.111 nan 8.250 nan 0.000 0.440 219 D N 0.910 121.368 120.400 0.096 0.000 2.117 219 D HA -0.126 4.515 4.640 0.001 0.000 0.197 219 D C 1.705 178.035 176.300 0.050 0.000 0.987 219 D CA 1.172 55.210 54.000 0.064 0.000 0.829 219 D CB -0.009 40.812 40.800 0.036 0.000 0.961 219 D HN 0.144 nan 8.370 nan 0.000 0.460 220 K N -0.502 119.914 120.400 0.028 0.000 2.074 220 K HA -0.183 4.137 4.320 0.001 0.000 0.209 220 K C 2.225 178.759 176.600 -0.111 0.000 1.048 220 K CA 1.201 57.445 56.287 -0.072 0.000 0.926 220 K CB -0.226 32.190 32.500 -0.140 0.000 0.713 220 K HN 0.261 nan 8.250 nan 0.000 0.444 221 W N 0.909 122.206 121.300 -0.006 0.000 2.409 221 W HA -0.043 4.617 4.660 -0.000 0.000 0.299 221 W C 2.348 178.857 176.519 -0.017 0.000 1.203 221 W CA 0.657 57.994 57.345 -0.013 0.000 1.298 221 W CB -0.016 29.434 29.460 -0.015 0.000 1.127 221 W HN -0.001 nan 8.180 nan 0.000 0.528 222 R N 0.065 120.691 120.500 0.209 0.000 2.091 222 R HA -0.128 4.212 4.340 0.001 0.000 0.238 222 R C 2.068 178.407 176.300 0.065 0.000 1.136 222 R CA 1.407 57.576 56.100 0.115 0.000 0.959 222 R CB -0.468 29.879 30.300 0.077 0.000 0.856 222 R HN 0.128 nan 8.270 nan 0.000 0.437 223 R N 0.612 121.132 120.500 0.033 0.000 2.237 223 R HA -0.075 4.266 4.340 0.001 0.000 0.219 223 R C 1.621 177.910 176.300 -0.018 0.000 1.080 223 R CA 1.022 57.120 56.100 -0.003 0.000 0.995 223 R CB 0.078 30.363 30.300 -0.025 0.000 0.875 223 R HN 0.207 nan 8.270 nan 0.000 0.462 224 K N -0.055 120.338 120.400 -0.011 0.000 2.365 224 K HA 0.053 4.374 4.320 0.001 0.000 0.197 224 K C 0.232 176.837 176.600 0.010 0.000 1.042 224 K CA 0.343 56.614 56.287 -0.026 0.000 0.987 224 K CB 0.506 32.980 32.500 -0.044 0.000 0.779 224 K HN -0.076 nan 8.250 nan 0.000 0.484 225 V N 3.502 123.438 119.914 0.036 0.000 2.427 225 V HA 0.037 4.157 4.120 0.001 0.000 0.268 225 V C -1.669 174.430 176.094 0.008 0.000 1.046 225 V CA -1.224 61.096 62.300 0.033 0.000 0.970 225 V CB 1.010 32.860 31.823 0.044 0.000 1.001 225 V HN 0.030 nan 8.190 nan 0.000 0.476 226 P HA -0.125 nan 4.420 nan 0.000 0.216 226 P C 0.597 177.893 177.300 -0.007 0.000 1.153 226 P CA 0.711 63.804 63.100 -0.011 0.000 0.858 226 P CB 0.193 31.884 31.700 -0.015 0.000 0.789 227 L N -0.366 120.855 121.223 -0.004 0.000 2.375 227 L HA 0.449 4.790 4.340 0.001 0.000 0.276 227 L C 1.131 178.000 176.870 -0.002 0.000 1.162 227 L CA 0.482 55.320 54.840 -0.005 0.000 0.991 227 L CB -1.116 40.939 42.059 -0.007 0.000 1.315 227 L HN 0.304 nan 8.230 nan 0.000 0.431 228 G N 2.342 111.141 108.800 -0.002 0.000 2.194 228 G HA2 -0.259 3.701 3.960 0.001 0.000 0.236 228 G HA3 -0.259 3.701 3.960 0.001 0.000 0.236 228 G C 0.549 175.452 174.900 0.004 0.000 0.987 228 G CA -0.108 44.992 45.100 -0.000 0.000 0.635 228 G HN 0.505 nan 8.290 nan 0.000 0.520 229 R N -0.805 119.699 120.500 0.007 0.000 3.333 229 R HA -0.197 4.144 4.340 0.001 0.000 0.256 229 R C 0.711 177.024 176.300 0.021 0.000 1.010 229 R CA 2.022 58.130 56.100 0.013 0.000 0.680 229 R CB -2.418 27.886 30.300 0.007 0.000 1.102 229 R HN 1.302 nan 8.270 nan 0.000 0.440 230 R N -0.868 119.646 120.500 0.023 0.000 2.734 230 R HA 0.400 4.740 4.340 0.001 0.000 0.271 230 R C -0.252 176.060 176.300 0.021 0.000 1.021 230 R CA -1.190 54.923 56.100 0.023 0.000 0.893 230 R CB 1.458 31.765 30.300 0.012 0.000 1.244 230 R HN 0.041 nan 8.270 nan 0.000 0.464 231 E N 1.607 121.817 120.200 0.016 0.000 2.349 231 E HA 0.385 4.736 4.350 0.001 0.000 0.262 231 E C -0.538 176.055 176.600 -0.013 0.000 1.088 231 E CA -0.533 55.867 56.400 -0.001 0.000 0.899 231 E CB 1.148 30.840 29.700 -0.014 0.000 1.044 231 E HN 0.645 nan 8.360 nan 0.000 0.420 232 A N 2.010 124.815 122.820 -0.026 0.000 2.440 232 A HA 0.253 4.573 4.320 0.001 0.000 0.251 232 A C 0.559 178.126 177.584 -0.028 0.000 1.089 232 A CA 0.055 52.075 52.037 -0.027 0.000 0.779 232 A CB -0.139 18.840 19.000 -0.036 0.000 1.022 232 A HN 0.715 nan 8.150 nan 0.000 0.492 233 S N 2.046 117.733 115.700 -0.021 0.000 2.584 233 S HA 0.399 4.869 4.470 0.001 0.000 0.270 233 S C 1.326 175.912 174.600 -0.023 0.000 1.346 233 S CA -0.121 58.067 58.200 -0.019 0.000 1.018 233 S CB 1.059 64.251 63.200 -0.013 0.000 0.899 233 S HN 1.633 nan 8.310 nan 0.000 0.542 234 A N 1.588 124.395 122.820 -0.022 0.000 1.940 234 A HA -0.096 4.224 4.320 0.001 0.000 0.219 234 A C 1.998 179.572 177.584 -0.016 0.000 1.176 234 A CA 1.891 53.915 52.037 -0.022 0.000 0.631 234 A CB -1.133 17.856 19.000 -0.018 0.000 0.814 234 A HN 0.899 nan 8.150 nan 0.000 0.446 235 E N -0.024 120.170 120.200 -0.011 0.000 2.110 235 E HA -0.182 4.169 4.350 0.001 0.000 0.193 235 E C 2.178 178.774 176.600 -0.007 0.000 0.988 235 E CA 1.524 57.920 56.400 -0.006 0.000 0.804 235 E CB -0.331 29.367 29.700 -0.003 0.000 0.745 235 E HN 0.773 nan 8.360 nan 0.000 0.458 236 Q N -0.257 119.536 119.800 -0.011 0.000 2.084 236 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 236 Q C 1.948 177.940 176.000 -0.014 0.000 0.978 236 Q CA 0.886 56.681 55.803 -0.014 0.000 0.844 236 Q CB -0.046 28.682 28.738 -0.018 0.000 0.898 236 Q HN 0.265 nan 8.270 nan 0.000 0.426 237 I N 0.684 121.242 120.570 -0.019 0.000 2.179 237 I HA -0.230 3.941 4.170 0.001 0.000 0.242 237 I C 2.361 178.472 176.117 -0.011 0.000 1.088 237 I CA 1.371 62.659 61.300 -0.020 0.000 1.357 237 I CB -1.578 36.404 38.000 -0.030 0.000 1.051 237 I HN 0.133 nan 8.210 nan 0.000 0.409 238 A N 0.552 123.366 122.820 -0.010 0.000 1.940 238 A HA -0.234 4.087 4.320 0.001 0.000 0.219 238 A C 1.996 179.584 177.584 0.008 0.000 1.176 238 A CA 1.928 53.961 52.037 -0.006 0.000 0.631 238 A CB -0.643 18.354 19.000 -0.006 0.000 0.814 238 A HN 0.370 nan 8.150 nan 0.000 0.446 239 D N 0.063 120.470 120.400 0.012 0.000 2.123 239 D HA -0.119 4.522 4.640 0.001 0.000 0.196 239 D C 2.212 178.547 176.300 0.058 0.000 0.992 239 D CA 1.607 55.624 54.000 0.028 0.000 0.833 239 D CB -0.349 40.458 40.800 0.011 0.000 0.954 239 D HN 0.454 nan 8.370 nan 0.000 0.455 240 A N 0.443 123.290 122.820 0.045 0.000 1.930 240 A HA -0.096 4.225 4.320 0.001 0.000 0.217 240 A C 2.552 180.203 177.584 0.112 0.000 1.175 240 A CA 0.969 53.056 52.037 0.085 0.000 0.627 240 A CB -0.600 18.424 19.000 0.041 0.000 0.815 240 A HN 0.138 nan 8.150 nan 0.000 0.443 241 V N 0.687 120.628 119.914 0.045 0.000 2.287 241 V HA -0.264 3.856 4.120 0.001 0.000 0.248 241 V C 2.438 178.535 176.094 0.005 0.000 1.053 241 V CA 1.803 64.107 62.300 0.007 0.000 1.027 241 V CB -0.687 31.118 31.823 -0.031 0.000 0.646 241 V HN 0.510 nan 8.190 nan 0.000 0.447 242 I N -0.395 120.191 120.570 0.026 0.000 2.208 242 I HA -0.250 3.921 4.170 0.001 0.000 0.245 242 I C 2.385 178.549 176.117 0.079 0.000 1.097 242 I CA 1.931 63.251 61.300 0.032 0.000 1.363 242 I CB -1.128 36.902 38.000 0.051 0.000 1.051 242 I HN 0.395 nan 8.210 nan 0.000 0.413 243 F N 1.884 121.829 119.950 -0.007 0.000 2.095 243 F HA -0.219 4.308 4.527 0.000 0.000 0.298 243 F C 2.359 178.162 175.800 0.005 0.000 1.104 243 F CA 1.679 59.680 58.000 0.003 0.000 1.232 243 F CB -0.569 38.432 39.000 0.000 0.000 0.987 243 F HN -0.074 nan 8.300 nan 0.000 0.475 244 L N 0.128 121.264 121.223 -0.145 0.000 2.131 244 L HA -0.154 4.186 4.340 0.001 0.000 0.210 244 L C 2.414 179.154 176.870 -0.217 0.000 1.092 244 L CA 1.208 55.895 54.840 -0.255 0.000 0.759 244 L CB -0.706 41.315 42.059 -0.064 0.000 0.903 244 L HN 0.307 nan 8.230 nan 0.000 0.435 245 V N -3.938 115.894 119.914 -0.138 0.000 3.129 245 V HA 0.050 4.171 4.120 0.001 0.000 0.259 245 V C 1.439 177.506 176.094 -0.045 0.000 1.116 245 V CA 0.360 62.611 62.300 -0.082 0.000 1.127 245 V CB -0.564 31.205 31.823 -0.089 0.000 0.742 245 V HN 0.396 nan 8.190 nan 0.000 0.474 246 S N 0.734 116.375 115.700 -0.100 0.000 2.624 246 S HA 0.526 4.996 4.470 0.001 0.000 0.263 246 S C 1.481 176.027 174.600 -0.089 0.000 1.287 246 S CA 0.180 58.347 58.200 -0.055 0.000 0.990 246 S CB 0.918 64.097 63.200 -0.035 0.000 0.950 246 S HN 0.618 nan 8.310 nan 0.000 0.561 247 G N 0.308 109.087 108.800 -0.036 0.000 2.498 247 G HA2 -0.083 3.878 3.960 0.001 0.000 0.219 247 G HA3 -0.083 3.878 3.960 0.001 0.000 0.219 247 G C 1.144 176.020 174.900 -0.039 0.000 1.119 247 G CA 0.578 45.662 45.100 -0.028 0.000 0.766 247 G HN 0.723 nan 8.290 nan 0.000 0.552 248 S N 0.211 115.878 115.700 -0.055 0.000 2.607 248 S HA 0.280 4.750 4.470 0.001 0.000 0.224 248 S C 1.707 176.217 174.600 -0.150 0.000 0.969 248 S CA 0.570 58.766 58.200 -0.006 0.000 0.927 248 S CB 0.233 63.538 63.200 0.174 0.000 0.772 248 S HN 0.542 nan 8.310 nan 0.000 0.533 249 A N 1.279 123.896 122.820 -0.338 0.000 2.631 249 A HA 0.217 4.537 4.320 0.001 0.000 0.294 249 A C 1.604 179.108 177.584 -0.134 0.000 1.156 249 A CA -0.466 51.343 52.037 -0.380 0.000 0.963 249 A CB -0.134 18.415 19.000 -0.753 0.000 1.202 249 A HN 0.507 nan 8.150 nan 0.000 0.523 250 Q N -1.482 118.293 119.800 -0.041 0.000 2.291 250 Q HA -0.172 4.169 4.340 0.001 0.000 0.206 250 Q C 1.094 177.151 176.000 0.095 0.000 0.976 250 Q CA 1.642 57.458 55.803 0.021 0.000 0.875 250 Q CB -0.457 28.306 28.738 0.042 0.000 0.927 250 Q HN 0.632 nan 8.270 nan 0.000 0.450 251 Y N 0.763 121.047 120.300 -0.026 0.000 2.467 251 Y HA 0.395 4.946 4.550 0.001 0.000 0.250 251 Y C -0.036 175.861 175.900 -0.004 0.000 1.155 251 Y CA -0.844 57.252 58.100 -0.006 0.000 1.249 251 Y CB 0.776 39.239 38.460 0.006 0.000 1.146 251 Y HN -0.035 nan 8.280 nan 0.000 0.524 252 I N 1.075 121.652 120.570 0.012 0.000 2.304 252 I HA 0.246 4.416 4.170 0.001 0.000 0.291 252 I C 0.070 176.146 176.117 -0.069 0.000 1.018 252 I CA -0.058 61.230 61.300 -0.020 0.000 1.260 252 I CB 1.108 39.110 38.000 0.004 0.000 1.390 252 I HN -0.056 nan 8.210 nan 0.000 0.475 253 T N 3.539 118.042 114.554 -0.086 0.000 2.923 253 T HA 0.533 4.883 4.350 0.001 0.000 0.311 253 T C 0.429 175.097 174.700 -0.054 0.000 1.183 253 T CA 0.320 62.377 62.100 -0.072 0.000 1.020 253 T CB 1.513 70.330 68.868 -0.085 0.000 1.165 253 T HN 0.930 nan 8.240 nan 0.000 0.482 254 G N 2.222 110.999 108.800 -0.037 0.000 2.155 254 G HA2 -0.204 3.757 3.960 0.001 0.000 0.257 254 G HA3 -0.204 3.757 3.960 0.001 0.000 0.257 254 G C 0.226 175.117 174.900 -0.014 0.000 0.983 254 G CA 0.663 45.748 45.100 -0.024 0.000 0.676 254 G HN 1.163 nan 8.290 nan 0.000 0.528 255 S N -0.517 115.178 115.700 -0.009 0.000 2.541 255 S HA 0.768 5.238 4.470 0.001 0.000 0.283 255 S C 0.104 174.708 174.600 0.006 0.000 1.196 255 S CA -0.773 57.432 58.200 0.008 0.000 1.062 255 S CB 0.777 63.995 63.200 0.031 0.000 1.009 255 S HN 0.498 nan 8.310 nan 0.000 0.502 256 I N 5.158 125.731 120.570 0.005 0.000 2.411 256 I HA 0.373 4.543 4.170 0.001 0.000 0.284 256 I C -0.636 175.484 176.117 0.005 0.000 1.012 256 I CA -0.462 60.836 61.300 -0.004 0.000 1.119 256 I CB 1.457 39.444 38.000 -0.022 0.000 1.261 256 I HN 0.567 nan 8.210 nan 0.000 0.448 257 I N 6.842 127.422 120.570 0.016 0.000 2.322 257 I HA 0.171 4.342 4.170 0.001 0.000 0.292 257 I C 0.408 176.523 176.117 -0.003 0.000 1.060 257 I CA -0.496 60.814 61.300 0.018 0.000 1.309 257 I CB 0.352 38.378 38.000 0.043 0.000 1.415 257 I HN 0.441 nan 8.210 nan 0.000 0.492 258 K N 5.270 125.664 120.400 -0.011 0.000 2.401 258 K HA 0.266 4.587 4.320 0.001 0.000 0.278 258 K C -0.542 176.046 176.600 -0.021 0.000 1.018 258 K CA -0.138 56.138 56.287 -0.019 0.000 0.981 258 K CB 1.130 33.619 32.500 -0.017 0.000 0.933 258 K HN 0.362 nan 8.250 nan 0.000 0.477 259 V N 4.160 124.059 119.914 -0.026 0.000 2.313 259 V HA 0.049 4.169 4.120 0.001 0.000 0.262 259 V C -0.284 175.793 176.094 -0.029 0.000 1.011 259 V CA -0.460 61.824 62.300 -0.027 0.000 0.858 259 V CB 0.454 32.261 31.823 -0.027 0.000 1.104 259 V HN 0.920 nan 8.190 nan 0.000 0.456 260 D N 1.511 121.897 120.400 -0.023 0.000 2.539 260 D HA 0.147 4.787 4.640 0.001 0.000 0.232 260 D C 1.344 177.640 176.300 -0.007 0.000 1.256 260 D CA 0.415 54.404 54.000 -0.018 0.000 0.810 260 D CB 0.693 41.484 40.800 -0.015 0.000 1.090 260 D HN 0.619 nan 8.370 nan 0.000 0.519 261 G N 0.598 109.392 108.800 -0.010 0.000 2.233 261 G HA2 -0.109 3.851 3.960 0.001 0.000 0.270 261 G HA3 -0.109 3.851 3.960 0.001 0.000 0.270 261 G C 1.269 176.168 174.900 -0.002 0.000 1.011 261 G CA 0.870 45.966 45.100 -0.006 0.000 0.762 261 G HN 1.471 nan 8.290 nan 0.000 0.511 262 G N -1.880 106.919 108.800 -0.002 0.000 2.175 262 G HA2 -0.150 3.811 3.960 0.001 0.000 0.244 262 G HA3 -0.150 3.811 3.960 0.001 0.000 0.244 262 G C 1.158 176.061 174.900 0.006 0.000 0.982 262 G CA 1.003 46.103 45.100 -0.001 0.000 0.641 262 G HN 1.528 nan 8.290 nan 0.000 0.527 263 L N 2.280 123.514 121.223 0.018 0.000 2.042 263 L HA -0.003 4.338 4.340 0.001 0.000 0.210 263 L C 2.925 179.819 176.870 0.040 0.000 1.076 263 L CA 3.407 58.271 54.840 0.040 0.000 0.749 263 L CB -0.611 41.492 42.059 0.072 0.000 0.893 263 L HN 0.823 nan 8.230 nan 0.000 0.432 264 S N -1.515 114.205 115.700 0.032 0.000 2.507 264 S HA -0.096 4.375 4.470 0.001 0.000 0.235 264 S C 1.727 176.344 174.600 0.028 0.000 0.988 264 S CA 1.011 59.231 58.200 0.034 0.000 0.944 264 S CB -0.786 62.427 63.200 0.021 0.000 0.762 264 S HN 0.536 nan 8.310 nan 0.000 0.526 265 L N 1.197 122.430 121.223 0.017 0.000 2.558 265 L HA 0.273 4.613 4.340 0.001 0.000 0.225 265 L C -0.058 176.812 176.870 0.000 0.000 1.128 265 L CA -0.169 54.679 54.840 0.014 0.000 0.868 265 L CB -0.081 41.982 42.059 0.006 0.000 1.006 265 L HN 0.169 nan 8.230 nan 0.000 0.454 266 V N 0.693 120.595 119.914 -0.020 0.000 2.385 266 V HA 0.085 4.205 4.120 0.001 0.000 0.269 266 V C 0.183 176.238 176.094 -0.066 0.000 1.043 266 V CA -0.858 61.385 62.300 -0.096 0.000 0.906 266 V CB 0.277 32.040 31.823 -0.100 0.000 0.995 266 V HN 0.369 nan 8.190 nan 0.000 0.467 267 H N 3.524 122.598 119.070 0.008 0.000 2.745 267 H HA 0.658 5.215 4.556 0.002 0.000 0.373 267 H C 0.485 175.811 175.328 -0.003 0.000 1.226 267 H CA 0.078 56.129 56.048 0.006 0.000 1.435 267 H CB 0.336 30.101 29.762 0.005 0.000 1.461 267 H HN 0.747 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.957 122.820 0.228 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.117 52.037 0.133 0.000 0.836 268 A CB 0.000 19.051 19.000 0.086 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486