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 2vz0_1_D 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 AMVDQPCMAF 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 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 3 A N 4.685 127.428 122.820 -0.128 0.000 2.363 3 A HA 0.592 4.912 4.320 0.001 0.000 0.270 3 A C -2.254 175.195 177.584 -0.226 0.000 1.121 3 A CA -1.060 50.856 52.037 -0.203 0.000 0.800 3 A CB 0.179 19.049 19.000 -0.218 0.000 1.052 3 A HN 0.390 nan 8.150 nan 0.000 0.493 4 P HA 0.396 nan 4.420 nan 0.000 0.272 4 P C -0.500 176.702 177.300 -0.164 0.000 1.240 4 P CA 0.018 62.956 63.100 -0.269 0.000 0.791 4 P CB 1.025 32.452 31.700 -0.455 0.000 0.978 5 A N 0.414 123.239 122.820 0.008 0.000 2.401 5 A HA 0.771 5.092 4.320 0.001 0.000 0.310 5 A C -1.032 176.667 177.584 0.192 0.000 1.075 5 A CA -0.623 51.437 52.037 0.039 0.000 0.746 5 A CB 1.557 20.543 19.000 -0.024 0.000 1.277 5 A HN 0.602 nan 8.150 nan 0.000 0.425 6 A N 0.840 123.748 122.820 0.147 0.000 2.414 6 A HA 0.685 5.005 4.320 0.001 0.000 0.306 6 A C -1.076 176.568 177.584 0.101 0.000 1.054 6 A CA -0.447 51.635 52.037 0.076 0.000 0.724 6 A CB 1.411 20.335 19.000 -0.127 0.000 1.267 6 A HN 1.189 nan 8.150 nan 0.000 0.418 7 V N 2.315 122.285 119.914 0.093 0.000 2.394 7 V HA 0.470 4.591 4.120 0.001 0.000 0.282 7 V C -0.386 175.733 176.094 0.041 0.000 1.031 7 V CA -0.346 62.013 62.300 0.098 0.000 0.881 7 V CB 1.389 33.279 31.823 0.112 0.000 0.982 7 V HN 0.636 nan 8.190 nan 0.000 0.451 8 V N 4.339 124.293 119.914 0.068 0.000 2.444 8 V HA 0.429 4.550 4.120 0.001 0.000 0.294 8 V C 0.383 176.544 176.094 0.111 0.000 1.022 8 V CA -0.599 61.731 62.300 0.049 0.000 0.850 8 V CB 2.065 33.910 31.823 0.036 0.000 0.992 8 V HN 0.998 nan 8.190 nan 0.000 0.426 9 T N 0.730 115.331 114.554 0.078 0.000 2.910 9 T HA 0.533 4.884 4.350 0.001 0.000 0.293 9 T C 1.039 175.891 174.700 0.255 0.000 1.015 9 T CA 0.311 62.503 62.100 0.153 0.000 1.094 9 T CB 1.350 70.162 68.868 -0.094 0.000 0.968 9 T HN 1.919 nan 8.240 nan 0.000 0.521 10 G N 0.951 110.040 108.800 0.482 0.000 2.338 10 G HA2 -0.036 3.925 3.960 0.001 0.000 0.296 10 G HA3 -0.036 3.925 3.960 0.001 0.000 0.296 10 G C 0.686 175.680 174.900 0.156 0.000 1.040 10 G CA 0.043 45.299 45.100 0.261 0.000 1.004 10 G HN 1.518 nan 8.290 nan 0.000 0.509 11 A N -0.948 121.964 122.820 0.155 0.000 2.275 11 A HA 0.697 5.017 4.320 0.001 0.000 0.212 11 A C 2.405 180.025 177.584 0.059 0.000 1.201 11 A CA 1.298 53.393 52.037 0.096 0.000 0.843 11 A CB -0.107 18.954 19.000 0.102 0.000 0.873 11 A HN 1.715 nan 8.150 nan 0.000 0.492 12 A N -0.061 122.794 122.820 0.058 0.000 1.969 12 A HA 0.087 4.408 4.320 0.001 0.000 0.218 12 A C 1.149 178.732 177.584 -0.003 0.000 1.169 12 A CA 0.955 52.995 52.037 0.004 0.000 0.635 12 A CB 0.042 19.028 19.000 -0.024 0.000 0.810 12 A HN 0.403 nan 8.150 nan 0.000 0.445 13 K N -2.234 118.176 120.400 0.016 0.000 2.466 13 K HA 0.586 4.907 4.320 0.001 0.000 0.260 13 K C -0.132 176.474 176.600 0.010 0.000 1.011 13 K CA -0.967 55.324 56.287 0.007 0.000 0.871 13 K CB 1.929 34.435 32.500 0.009 0.000 1.404 13 K HN 0.261 nan 8.250 nan 0.000 0.450 14 R N -0.443 120.056 120.500 -0.000 0.000 3.910 14 R HA -0.296 4.044 4.340 0.001 0.000 0.415 14 R C 1.665 177.961 176.300 -0.007 0.000 0.241 14 R CA 1.534 57.630 56.100 -0.007 0.000 1.327 14 R CB -1.556 28.739 30.300 -0.009 0.000 1.012 14 R HN 0.661 nan 8.270 nan 0.000 0.557 15 I N 0.430 120.992 120.570 -0.012 0.000 2.252 15 I HA -0.146 4.024 4.170 0.001 0.000 0.245 15 I C 2.495 178.611 176.117 -0.003 0.000 1.102 15 I CA 1.732 63.024 61.300 -0.014 0.000 1.385 15 I CB -0.555 37.429 38.000 -0.027 0.000 1.064 15 I HN 0.751 nan 8.210 nan 0.000 0.414 16 G N 0.619 109.426 108.800 0.011 0.000 2.442 16 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 16 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 16 G C 1.799 176.712 174.900 0.022 0.000 1.141 16 G CA 0.592 45.707 45.100 0.025 0.000 0.763 16 G HN 0.268 nan 8.290 nan 0.000 0.554 17 R N 0.568 121.078 120.500 0.016 0.000 2.081 17 R HA 0.029 4.370 4.340 0.001 0.000 0.235 17 R C 2.861 179.162 176.300 0.003 0.000 1.131 17 R CA 1.436 57.541 56.100 0.008 0.000 0.960 17 R CB -0.419 29.881 30.300 -0.000 0.000 0.856 17 R HN 0.277 nan 8.270 nan 0.000 0.436 18 A N 1.106 123.926 122.820 0.000 0.000 1.933 18 A HA -0.137 4.184 4.320 0.001 0.000 0.218 18 A C 2.156 179.741 177.584 0.002 0.000 1.175 18 A CA 1.348 53.385 52.037 0.000 0.000 0.628 18 A CB -0.451 18.547 19.000 -0.004 0.000 0.814 18 A HN 0.362 nan 8.150 nan 0.000 0.444 19 I N -0.353 120.215 120.570 -0.003 0.000 2.226 19 I HA -0.264 3.906 4.170 0.001 0.000 0.245 19 I C 2.961 179.071 176.117 -0.011 0.000 1.100 19 I CA 1.058 62.350 61.300 -0.013 0.000 1.374 19 I CB -0.304 37.683 38.000 -0.022 0.000 1.057 19 I HN 0.350 nan 8.210 nan 0.000 0.413 20 A N 0.305 123.127 122.820 0.003 0.000 1.902 20 A HA -0.138 4.183 4.320 0.001 0.000 0.217 20 A C 2.433 180.041 177.584 0.039 0.000 1.181 20 A CA 1.616 53.663 52.037 0.018 0.000 0.623 20 A CB -0.921 18.094 19.000 0.026 0.000 0.818 20 A HN 0.233 nan 8.150 nan 0.000 0.443 21 V N 0.215 120.145 119.914 0.027 0.000 2.295 21 V HA -0.272 3.848 4.120 0.001 0.000 0.246 21 V C 2.512 178.654 176.094 0.081 0.000 1.049 21 V CA 2.346 64.672 62.300 0.044 0.000 1.024 21 V CB -0.612 31.222 31.823 0.019 0.000 0.648 21 V HN 0.515 nan 8.190 nan 0.000 0.447 22 K N -0.455 119.975 120.400 0.049 0.000 2.057 22 K HA -0.078 4.242 4.320 0.001 0.000 0.206 22 K C 2.163 178.800 176.600 0.061 0.000 1.050 22 K CA 1.226 57.542 56.287 0.049 0.000 0.935 22 K CB -0.318 32.197 32.500 0.025 0.000 0.715 22 K HN 0.354 nan 8.250 nan 0.000 0.439 23 L N 0.332 121.571 121.223 0.027 0.000 2.013 23 L HA -0.272 4.068 4.340 0.001 0.000 0.212 23 L C 2.765 179.737 176.870 0.171 0.000 1.073 23 L CA 1.466 56.309 54.840 0.005 0.000 0.753 23 L CB -0.694 41.256 42.059 -0.181 0.000 0.890 23 L HN 0.406 nan 8.230 nan 0.000 0.432 24 H N 0.365 119.469 119.070 0.057 0.000 2.319 24 H HA -0.192 4.364 4.556 0.001 0.000 0.299 24 H C 2.206 177.563 175.328 0.049 0.000 1.092 24 H CA 1.985 58.065 56.048 0.054 0.000 1.302 24 H CB 0.148 29.923 29.762 0.022 0.000 1.373 24 H HN 0.458 nan 8.280 nan 0.000 0.497 25 Q N -0.521 119.353 119.800 0.122 0.000 2.234 25 Q HA -0.092 4.249 4.340 0.001 0.000 0.206 25 Q C 1.966 177.976 176.000 0.017 0.000 0.980 25 Q CA 1.783 57.620 55.803 0.058 0.000 0.869 25 Q CB 0.096 28.880 28.738 0.077 0.000 0.912 25 Q HN 0.394 nan 8.270 nan 0.000 0.436 26 T N -1.232 113.358 114.554 0.060 0.000 3.085 26 T HA 0.087 4.438 4.350 0.001 0.000 0.263 26 T C 1.104 175.812 174.700 0.014 0.000 1.127 26 T CA 0.899 63.048 62.100 0.081 0.000 1.103 26 T CB 0.257 69.237 68.868 0.187 0.000 0.921 26 T HN 0.606 nan 8.240 nan 0.000 0.510 27 G N 0.083 108.848 108.800 -0.059 0.000 2.192 27 G HA2 -0.180 3.780 3.960 0.001 0.000 0.193 27 G HA3 -0.180 3.780 3.960 0.001 0.000 0.193 27 G C -0.141 174.602 174.900 -0.263 0.000 0.999 27 G CA -0.764 44.221 45.100 -0.191 0.000 0.659 27 G HN 0.479 nan 8.290 nan 0.000 0.503 28 Y N 1.455 121.646 120.300 -0.182 0.000 2.309 28 Y HA 0.599 5.149 4.550 0.001 0.000 0.327 28 Y C 1.494 177.250 175.900 -0.241 0.000 1.172 28 Y CA -0.249 57.745 58.100 -0.176 0.000 1.280 28 Y CB 0.604 39.004 38.460 -0.100 0.000 1.234 28 Y HN 0.118 nan 8.280 nan 0.000 0.512 29 R N 1.678 122.046 120.500 -0.219 0.000 2.490 29 R HA 0.562 4.902 4.340 0.001 0.000 0.278 29 R C -1.041 175.049 176.300 -0.350 0.000 1.069 29 R CA -0.771 55.014 56.100 -0.526 0.000 1.080 29 R CB 0.806 30.323 30.300 -1.305 0.000 1.030 29 R HN 0.512 nan 8.270 nan 0.000 0.491 30 V N -1.155 118.659 119.914 -0.167 0.000 2.709 30 V HA 0.483 4.603 4.120 0.001 0.000 0.308 30 V C -0.435 175.873 176.094 0.357 0.000 1.062 30 V CA -1.027 61.348 62.300 0.126 0.000 0.901 30 V CB 2.057 33.952 31.823 0.120 0.000 1.003 30 V HN 0.403 nan 8.190 nan 0.000 0.425 31 V N 5.785 125.902 119.914 0.338 0.000 2.364 31 V HA 0.425 4.545 4.120 0.001 0.000 0.272 31 V C 0.223 176.441 176.094 0.208 0.000 1.036 31 V CA -0.170 62.301 62.300 0.285 0.000 0.880 31 V CB 1.119 33.089 31.823 0.244 0.000 0.991 31 V HN 0.800 nan 8.190 nan 0.000 0.460 32 I N 5.928 126.614 120.570 0.193 0.000 2.278 32 I HA 0.192 4.363 4.170 0.001 0.000 0.296 32 I C 0.679 176.943 176.117 0.244 0.000 1.121 32 I CA -0.043 61.362 61.300 0.175 0.000 1.267 32 I CB -0.084 37.985 38.000 0.114 0.000 1.447 32 I HN 0.655 nan 8.210 nan 0.000 0.509 33 H N 8.000 127.167 119.070 0.162 0.000 2.652 33 H HA 0.253 4.809 4.556 0.001 0.000 0.349 33 H C -1.365 174.106 175.328 0.237 0.000 1.099 33 H CA 0.018 56.155 56.048 0.150 0.000 1.417 33 H CB 0.969 30.772 29.762 0.067 0.000 1.457 33 H HN 0.570 nan 8.280 nan 0.000 0.568 34 Y N 1.991 121.761 120.300 -0.884 0.000 2.625 34 Y HA 0.259 4.810 4.550 0.001 0.000 0.338 34 Y C 0.112 175.700 175.900 -0.521 0.000 1.123 34 Y CA -0.920 56.832 58.100 -0.579 0.000 1.046 34 Y CB 1.114 39.449 38.460 -0.208 0.000 1.299 34 Y HN 0.700 nan 8.280 nan 0.000 0.464 35 H N 0.213 119.144 119.070 -0.232 0.000 2.329 35 H HA 0.268 4.824 4.556 0.001 0.000 0.285 35 H C 0.082 175.428 175.328 0.029 0.000 1.062 35 H CA 0.408 56.366 56.048 -0.150 0.000 1.511 35 H CB 0.603 30.373 29.762 0.012 0.000 1.471 35 H HN 0.727 nan 8.280 nan 0.000 0.613 36 N N 0.465 119.100 118.700 -0.108 0.000 2.368 36 N HA 0.023 4.764 4.740 0.001 0.000 0.178 36 N C 0.133 175.678 175.510 0.059 0.000 1.076 36 N CA 0.219 53.200 53.050 -0.116 0.000 0.889 36 N CB 0.675 39.022 38.487 -0.233 0.000 1.040 36 N HN 0.048 nan 8.380 nan 0.000 0.463 37 S N 1.371 117.141 115.700 0.117 0.000 4.069 37 S HA 0.304 4.775 4.470 0.001 0.000 0.192 37 S C 1.380 175.861 174.600 -0.198 0.000 1.441 37 S CA -0.334 57.864 58.200 -0.003 0.000 0.994 37 S CB 0.172 63.372 63.200 -0.001 0.000 1.456 37 S HN 0.318 nan 8.310 nan 0.000 0.458 38 A N 2.242 124.940 122.820 -0.203 0.000 1.858 38 A HA -0.130 4.191 4.320 0.001 0.000 0.216 38 A C 2.043 179.395 177.584 -0.387 0.000 1.190 38 A CA 1.107 52.859 52.037 -0.475 0.000 0.617 38 A CB -0.356 18.579 19.000 -0.107 0.000 0.827 38 A HN 0.607 nan 8.150 nan 0.000 0.443 39 E N -0.258 119.823 120.200 -0.200 0.000 2.058 39 E HA -0.178 4.172 4.350 0.001 0.000 0.194 39 E C 2.313 178.820 176.600 -0.155 0.000 0.997 39 E CA 1.112 57.424 56.400 -0.146 0.000 0.801 39 E CB -0.320 29.327 29.700 -0.088 0.000 0.746 39 E HN 0.611 nan 8.360 nan 0.000 0.450 40 A N 1.387 124.116 122.820 -0.151 0.000 1.933 40 A HA -0.080 4.241 4.320 0.001 0.000 0.218 40 A C 2.358 179.849 177.584 -0.155 0.000 1.175 40 A CA 1.603 53.567 52.037 -0.122 0.000 0.628 40 A CB -0.515 18.433 19.000 -0.086 0.000 0.814 40 A HN 0.293 nan 8.150 nan 0.000 0.444 41 A N -0.443 122.217 122.820 -0.268 0.000 1.855 41 A HA 0.000 4.321 4.320 0.001 0.000 0.215 41 A C 2.216 179.674 177.584 -0.210 0.000 1.191 41 A CA 1.775 53.640 52.037 -0.287 0.000 0.613 41 A CB -1.044 17.576 19.000 -0.633 0.000 0.829 41 A HN 0.400 nan 8.150 nan 0.000 0.442 42 V N -0.304 119.463 119.914 -0.244 0.000 2.332 42 V HA -0.238 3.883 4.120 0.001 0.000 0.248 42 V C 2.797 178.835 176.094 -0.093 0.000 1.055 42 V CA 2.356 64.573 62.300 -0.140 0.000 1.038 42 V CB -0.919 30.826 31.823 -0.129 0.000 0.651 42 V HN 0.644 nan 8.190 nan 0.000 0.450 43 S N -0.276 115.365 115.700 -0.097 0.000 2.359 43 S HA -0.211 4.259 4.470 0.001 0.000 0.224 43 S C 1.932 176.494 174.600 -0.064 0.000 1.035 43 S CA 2.083 60.241 58.200 -0.070 0.000 1.018 43 S CB -0.367 62.793 63.200 -0.067 0.000 0.876 43 S HN 0.442 nan 8.310 nan 0.000 0.448 44 L N 1.886 123.066 121.223 -0.071 0.000 1.994 44 L HA 0.075 4.416 4.340 0.001 0.000 0.208 44 L C 2.486 179.312 176.870 -0.073 0.000 1.071 44 L CA 2.277 57.077 54.840 -0.067 0.000 0.745 44 L CB -1.356 40.669 42.059 -0.058 0.000 0.892 44 L HN 0.301 nan 8.230 nan 0.000 0.431 45 A N -0.655 122.131 122.820 -0.057 0.000 1.892 45 A HA -0.275 4.045 4.320 0.001 0.000 0.218 45 A C 2.007 179.568 177.584 -0.039 0.000 1.188 45 A CA 2.050 54.066 52.037 -0.036 0.000 0.631 45 A CB -1.061 17.939 19.000 -0.002 0.000 0.822 45 A HN 0.562 nan 8.150 nan 0.000 0.447 46 D N -0.354 120.024 120.400 -0.037 0.000 2.106 46 D HA -0.171 4.469 4.640 0.001 0.000 0.191 46 D C 1.971 178.249 176.300 -0.037 0.000 0.997 46 D CA 1.644 55.627 54.000 -0.029 0.000 0.834 46 D CB -0.430 40.352 40.800 -0.031 0.000 0.956 46 D HN 0.641 nan 8.370 nan 0.000 0.448 47 E N -0.124 120.044 120.200 -0.053 0.000 2.058 47 E HA -0.140 4.210 4.350 0.001 0.000 0.194 47 E C 2.405 178.952 176.600 -0.089 0.000 0.997 47 E CA 0.596 56.962 56.400 -0.058 0.000 0.801 47 E CB -0.122 29.542 29.700 -0.060 0.000 0.746 47 E HN 0.297 nan 8.360 nan 0.000 0.450 48 L N 1.040 122.159 121.223 -0.174 0.000 2.093 48 L HA -0.146 4.195 4.340 0.001 0.000 0.208 48 L C 2.083 178.857 176.870 -0.159 0.000 1.085 48 L CA 0.627 55.235 54.840 -0.387 0.000 0.755 48 L CB -0.439 41.194 42.059 -0.711 0.000 0.904 48 L HN 0.102 nan 8.230 nan 0.000 0.435 49 N N 0.424 119.093 118.700 -0.051 0.000 2.309 49 N HA -0.134 4.607 4.740 0.001 0.000 0.182 49 N C 1.718 177.253 175.510 0.041 0.000 1.018 49 N CA 0.991 54.064 53.050 0.038 0.000 0.876 49 N CB -0.030 38.482 38.487 0.042 0.000 0.972 49 N HN 0.367 nan 8.380 nan 0.000 0.434 50 K N 0.645 121.055 120.400 0.017 0.000 2.097 50 K HA -0.134 4.186 4.320 0.001 0.000 0.205 50 K C 1.769 178.393 176.600 0.040 0.000 1.050 50 K CA 0.874 57.174 56.287 0.022 0.000 0.938 50 K CB 0.077 32.581 32.500 0.008 0.000 0.718 50 K HN 0.059 nan 8.250 nan 0.000 0.442 51 E N 0.957 121.194 120.200 0.060 0.000 2.016 51 E HA -0.051 4.300 4.350 0.001 0.000 0.190 51 E C -0.047 176.620 176.600 0.111 0.000 0.985 51 E CA 1.313 57.773 56.400 0.100 0.000 0.802 51 E CB 0.345 30.142 29.700 0.163 0.000 0.762 51 E HN 0.007 nan 8.360 nan 0.000 0.448 52 R N 0.264 120.862 120.500 0.163 0.000 2.483 52 R HA 0.319 4.659 4.340 0.001 0.000 0.303 52 R C -0.904 175.464 176.300 0.114 0.000 0.987 52 R CA -0.225 55.939 56.100 0.108 0.000 0.881 52 R CB 1.876 32.209 30.300 0.056 0.000 1.177 52 R HN 0.153 nan 8.270 nan 0.000 0.451 53 S N 2.785 118.530 115.700 0.076 0.000 2.568 53 S HA 0.019 4.490 4.470 0.001 0.000 0.282 53 S C 0.463 175.122 174.600 0.098 0.000 1.338 53 S CA -0.478 57.768 58.200 0.077 0.000 1.045 53 S CB 0.398 63.631 63.200 0.054 0.000 0.873 53 S HN 0.777 nan 8.310 nan 0.000 0.516 54 N N 0.153 118.925 118.700 0.120 0.000 2.740 54 N HA -0.145 4.595 4.740 0.001 0.000 0.248 54 N C 0.491 176.153 175.510 0.254 0.000 1.062 54 N CA 1.326 54.482 53.050 0.176 0.000 0.704 54 N CB -2.070 36.503 38.487 0.143 0.000 0.968 54 N HN 1.055 nan 8.380 nan 0.000 0.547 55 T N -4.435 110.259 114.554 0.233 0.000 3.043 55 T HA 0.613 4.964 4.350 0.001 0.000 0.272 55 T C 0.324 175.142 174.700 0.196 0.000 0.990 55 T CA 0.399 62.586 62.100 0.146 0.000 0.897 55 T CB 0.887 69.858 68.868 0.171 0.000 1.111 55 T HN 0.521 nan 8.240 nan 0.000 0.529 56 A N 1.206 124.228 122.820 0.336 0.000 2.488 56 A HA 0.792 5.113 4.320 0.001 0.000 0.298 56 A C -0.776 176.986 177.584 0.297 0.000 1.044 56 A CA -0.683 51.546 52.037 0.321 0.000 0.693 56 A CB 1.804 20.859 19.000 0.092 0.000 1.272 56 A HN 1.060 nan 8.150 nan 0.000 0.402 57 V N 0.382 120.468 119.914 0.287 0.000 3.007 57 V HA 0.926 5.047 4.120 0.001 0.000 0.311 57 V C 0.034 176.210 176.094 0.137 0.000 1.120 57 V CA -0.440 61.939 62.300 0.131 0.000 0.980 57 V CB 1.134 32.956 31.823 -0.001 0.000 1.033 57 V HN 1.823 nan 8.190 nan 0.000 0.429 58 V N 0.181 120.166 119.914 0.119 0.000 2.997 58 V HA 0.867 4.988 4.120 0.001 0.000 0.311 58 V C 0.050 176.270 176.094 0.210 0.000 1.066 58 V CA -0.264 62.150 62.300 0.189 0.000 1.039 58 V CB 1.263 33.190 31.823 0.173 0.000 1.081 58 V HN 1.701 nan 8.190 nan 0.000 0.467 59 C N 3.898 123.350 119.300 0.255 0.000 2.727 59 C HA 0.411 4.872 4.460 0.001 0.000 0.369 59 C C -0.619 174.292 174.990 -0.132 0.000 1.067 59 C CA -0.345 58.740 59.018 0.112 0.000 1.273 59 C CB 0.889 28.706 27.740 0.128 0.000 1.778 59 C HN 1.108 nan 8.230 nan 0.000 0.467 60 Q N 3.154 122.761 119.800 -0.321 0.000 2.261 60 Q HA 0.716 5.056 4.340 0.001 0.000 0.252 60 Q C -0.447 175.410 176.000 -0.238 0.000 0.915 60 Q CA 0.306 55.676 55.803 -0.721 0.000 0.915 60 Q CB 1.773 30.140 28.738 -0.617 0.000 1.204 60 Q HN 1.075 nan 8.270 nan 0.000 0.421 61 A N 3.581 126.309 122.820 -0.154 0.000 2.577 61 A HA 0.300 4.621 4.320 0.001 0.000 0.297 61 A C -1.536 176.103 177.584 0.093 0.000 1.060 61 A CA -0.790 51.287 52.037 0.066 0.000 0.697 61 A CB 1.349 20.433 19.000 0.139 0.000 1.281 61 A HN 0.668 nan 8.150 nan 0.000 0.402 62 D N 1.558 121.934 120.400 -0.039 0.000 2.277 62 D HA 0.446 5.086 4.640 0.001 0.000 0.249 62 D C 0.328 176.528 176.300 -0.167 0.000 1.134 62 D CA -0.060 53.752 54.000 -0.312 0.000 0.863 62 D CB 0.901 41.566 40.800 -0.224 0.000 1.143 62 D HN 0.384 nan 8.370 nan 0.000 0.458 63 L N 2.765 123.876 121.223 -0.185 0.000 2.769 63 L HA 0.145 4.486 4.340 0.001 0.000 0.240 63 L C 0.701 177.531 176.870 -0.066 0.000 1.163 63 L CA -0.175 54.608 54.840 -0.095 0.000 0.962 63 L CB 0.096 42.106 42.059 -0.082 0.000 1.258 63 L HN 0.282 nan 8.230 nan 0.000 0.513 64 T N 0.601 115.105 114.554 -0.083 0.000 2.946 64 T HA -0.060 4.291 4.350 0.001 0.000 0.311 64 T C 0.442 175.135 174.700 -0.011 0.000 1.063 64 T CA 0.002 62.086 62.100 -0.027 0.000 1.139 64 T CB 0.399 69.257 68.868 -0.017 0.000 0.994 64 T HN 0.114 nan 8.240 nan 0.000 0.547 65 N N 1.915 120.618 118.700 0.005 0.000 2.454 65 N HA 0.259 5.000 4.740 0.001 0.000 0.260 65 N C -0.308 175.208 175.510 0.009 0.000 1.218 65 N CA 0.248 53.304 53.050 0.009 0.000 0.904 65 N CB 0.277 38.770 38.487 0.010 0.000 1.065 65 N HN 0.799 nan 8.380 nan 0.000 0.462 66 S N 1.498 117.204 115.700 0.010 0.000 2.661 66 S HA 0.306 4.777 4.470 0.001 0.000 0.268 66 S C 0.209 174.816 174.600 0.012 0.000 1.162 66 S CA -0.968 57.238 58.200 0.010 0.000 0.817 66 S CB 0.421 63.626 63.200 0.008 0.000 1.141 66 S HN 0.589 nan 8.310 nan 0.000 0.477 67 N N -0.151 118.556 118.700 0.011 0.000 2.453 67 N HA -0.036 4.705 4.740 0.001 0.000 0.183 67 N C 1.541 177.058 175.510 0.011 0.000 1.041 67 N CA 1.176 54.234 53.050 0.012 0.000 0.900 67 N CB -0.184 38.309 38.487 0.010 0.000 0.961 67 N HN 0.595 nan 8.380 nan 0.000 0.443 68 V N -1.695 118.224 119.914 0.009 0.000 3.650 68 V HA 0.143 4.263 4.120 0.001 0.000 0.271 68 V C 1.751 177.847 176.094 0.004 0.000 1.281 68 V CA 0.146 62.450 62.300 0.006 0.000 1.120 68 V CB -0.293 31.532 31.823 0.005 0.000 0.856 68 V HN 0.078 nan 8.190 nan 0.000 0.443 69 L N 1.680 122.907 121.223 0.006 0.000 2.043 69 L HA 0.032 4.373 4.340 0.001 0.000 0.212 69 L C -0.031 176.843 176.870 0.005 0.000 1.075 69 L CA 2.615 57.457 54.840 0.004 0.000 0.752 69 L CB -1.594 40.471 42.059 0.010 0.000 0.891 69 L HN 0.286 nan 8.230 nan 0.000 0.432 70 P HA -0.171 nan 4.420 nan 0.000 0.215 70 P C 1.582 178.878 177.300 -0.007 0.000 1.157 70 P CA 2.126 65.231 63.100 0.008 0.000 0.868 70 P CB -0.216 31.496 31.700 0.020 0.000 0.788 71 A N -0.736 122.082 122.820 -0.004 0.000 1.902 71 A HA -0.176 4.145 4.320 0.001 0.000 0.217 71 A C 2.378 179.957 177.584 -0.008 0.000 1.181 71 A CA 2.179 54.211 52.037 -0.008 0.000 0.623 71 A CB -1.580 17.418 19.000 -0.004 0.000 0.818 71 A HN 0.116 nan 8.150 nan 0.000 0.443 72 S N -0.844 114.852 115.700 -0.007 0.000 2.370 72 S HA -0.208 4.262 4.470 0.001 0.000 0.226 72 S C 1.964 176.555 174.600 -0.015 0.000 1.033 72 S CA 1.500 59.695 58.200 -0.008 0.000 1.011 72 S CB -0.689 62.504 63.200 -0.012 0.000 0.852 72 S HN 0.732 nan 8.310 nan 0.000 0.457 73 C N 1.679 120.965 119.300 -0.024 0.000 2.446 73 C HA -0.006 4.454 4.460 0.001 0.000 0.277 73 C C 2.690 177.671 174.990 -0.015 0.000 1.275 73 C CA 0.188 59.187 59.018 -0.033 0.000 1.727 73 C CB -1.210 26.505 27.740 -0.042 0.000 2.010 73 C HN 0.575 nan 8.230 nan 0.000 0.486 74 E N 0.774 120.964 120.200 -0.017 0.000 2.065 74 E HA -0.285 4.066 4.350 0.001 0.000 0.201 74 E C 2.020 178.624 176.600 0.006 0.000 1.016 74 E CA 1.950 58.343 56.400 -0.013 0.000 0.818 74 E CB -0.406 29.280 29.700 -0.023 0.000 0.749 74 E HN 0.647 nan 8.360 nan 0.000 0.453 75 E N 0.871 121.075 120.200 0.006 0.000 2.150 75 E HA -0.122 4.229 4.350 0.001 0.000 0.193 75 E C 2.003 178.626 176.600 0.038 0.000 0.985 75 E CA 0.735 57.145 56.400 0.017 0.000 0.814 75 E CB -0.299 29.408 29.700 0.011 0.000 0.752 75 E HN 0.264 nan 8.360 nan 0.000 0.466 76 I N 0.223 120.816 120.570 0.037 0.000 2.179 76 I HA -0.257 3.914 4.170 0.001 0.000 0.242 76 I C 1.889 178.063 176.117 0.095 0.000 1.088 76 I CA 0.670 62.004 61.300 0.058 0.000 1.357 76 I CB -0.273 37.736 38.000 0.016 0.000 1.051 76 I HN 0.193 nan 8.210 nan 0.000 0.409 77 I N 0.842 121.477 120.570 0.107 0.000 2.226 77 I HA -0.274 3.896 4.170 0.001 0.000 0.245 77 I C 2.209 178.478 176.117 0.252 0.000 1.100 77 I CA 1.556 62.970 61.300 0.191 0.000 1.374 77 I CB -1.729 36.382 38.000 0.185 0.000 1.057 77 I HN 0.317 nan 8.210 nan 0.000 0.413 78 N N 0.863 119.651 118.700 0.148 0.000 2.149 78 N HA -0.140 4.601 4.740 0.001 0.000 0.188 78 N C 2.035 177.627 175.510 0.136 0.000 1.019 78 N CA 1.412 54.538 53.050 0.127 0.000 0.857 78 N CB -0.336 38.173 38.487 0.037 0.000 0.997 78 N HN 0.243 nan 8.380 nan 0.000 0.426 79 S N -0.117 115.638 115.700 0.091 0.000 2.382 79 S HA -0.115 4.356 4.470 0.001 0.000 0.228 79 S C 2.229 176.831 174.600 0.003 0.000 1.027 79 S CA 0.644 58.867 58.200 0.038 0.000 0.991 79 S CB -0.462 62.762 63.200 0.039 0.000 0.823 79 S HN 0.518 nan 8.310 nan 0.000 0.469 80 C N 0.851 120.196 119.300 0.074 0.000 2.432 80 C HA -0.068 4.393 4.460 0.001 0.000 0.277 80 C C 2.238 177.208 174.990 -0.033 0.000 1.249 80 C CA 0.608 59.655 59.018 0.049 0.000 1.725 80 C CB -1.641 26.156 27.740 0.095 0.000 2.028 80 C HN 0.590 nan 8.230 nan 0.000 0.477 81 F N 0.729 120.688 119.950 0.015 0.000 2.171 81 F HA -0.051 4.476 4.527 0.001 0.000 0.300 81 F C 2.640 178.415 175.800 -0.041 0.000 1.090 81 F CA 2.001 60.001 58.000 0.001 0.000 1.293 81 F CB -0.549 38.442 39.000 -0.015 0.000 1.013 81 F HN 0.180 nan 8.300 nan 0.000 0.486 82 R N 0.319 120.877 120.500 0.097 0.000 2.073 82 R HA -0.150 4.191 4.340 0.001 0.000 0.234 82 R C 2.347 178.578 176.300 -0.115 0.000 1.134 82 R CA 1.413 57.513 56.100 -0.000 0.000 0.952 82 R CB -0.497 29.793 30.300 -0.016 0.000 0.850 82 R HN 0.250 nan 8.270 nan 0.000 0.433 83 A N -0.352 122.286 122.820 -0.303 0.000 1.873 83 A HA -0.074 4.247 4.320 0.001 0.000 0.215 83 A C 1.619 178.875 177.584 -0.547 0.000 1.186 83 A CA 1.224 52.874 52.037 -0.645 0.000 0.616 83 A CB -0.304 17.913 19.000 -1.304 0.000 0.823 83 A HN 0.447 nan 8.150 nan 0.000 0.442 84 F N -2.430 117.519 119.950 -0.002 0.000 2.728 84 F HA 0.399 4.926 4.527 0.001 0.000 0.314 84 F C 1.744 177.514 175.800 -0.051 0.000 1.094 84 F CA 0.347 58.330 58.000 -0.030 0.000 1.217 84 F CB 0.724 39.696 39.000 -0.046 0.000 1.056 84 F HN 0.390 nan 8.300 nan 0.000 0.577 85 G N 1.933 110.785 108.800 0.086 0.000 2.179 85 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 85 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 85 G C 0.228 175.135 174.900 0.013 0.000 0.977 85 G CA 0.345 45.504 45.100 0.099 0.000 0.641 85 G HN 0.523 nan 8.290 nan 0.000 0.533 86 R N -2.189 118.135 120.500 -0.293 0.000 2.728 86 R HA 0.694 5.035 4.340 0.001 0.000 0.274 86 R C -1.497 174.282 176.300 -0.867 0.000 1.030 86 R CA -0.420 55.326 56.100 -0.590 0.000 0.876 86 R CB 1.049 31.237 30.300 -0.187 0.000 1.259 86 R HN 0.775 nan 8.270 nan 0.000 0.468 87 C N 1.564 120.387 119.300 -0.795 0.000 2.789 87 C HA 0.394 4.855 4.460 0.001 0.000 0.367 87 C C -0.517 174.420 174.990 -0.089 0.000 1.062 87 C CA -0.323 58.464 59.018 -0.385 0.000 1.297 87 C CB 0.454 27.943 27.740 -0.418 0.000 1.794 87 C HN 1.032 nan 8.230 nan 0.000 0.474 88 D N 2.102 122.577 120.400 0.125 0.000 2.380 88 D HA 0.234 4.874 4.640 0.001 0.000 0.212 88 D C 0.002 176.563 176.300 0.435 0.000 1.021 88 D CA 0.694 54.838 54.000 0.240 0.000 0.884 88 D CB 0.637 41.559 40.800 0.203 0.000 1.001 88 D HN 0.376 nan 8.370 nan 0.000 0.506 89 V N 1.334 121.463 119.914 0.358 0.000 2.686 89 V HA 0.395 4.516 4.120 0.001 0.000 0.306 89 V C -1.492 174.608 176.094 0.009 0.000 1.065 89 V CA -0.992 61.370 62.300 0.104 0.000 0.894 89 V CB 2.557 34.329 31.823 -0.084 0.000 1.004 89 V HN -0.036 nan 8.190 nan 0.000 0.424 90 L N 6.349 127.403 121.223 -0.282 0.000 2.325 90 L HA 0.790 5.131 4.340 0.001 0.000 0.281 90 L C -0.848 175.890 176.870 -0.220 0.000 1.004 90 L CA -0.085 54.604 54.840 -0.252 0.000 0.823 90 L CB 1.883 43.678 42.059 -0.440 0.000 1.236 90 L HN 0.425 nan 8.230 nan 0.000 0.415 91 V N 5.015 124.850 119.914 -0.131 0.000 2.334 91 V HA 0.444 4.565 4.120 0.001 0.000 0.281 91 V C -0.197 175.850 176.094 -0.078 0.000 1.016 91 V CA -0.684 61.552 62.300 -0.107 0.000 0.832 91 V CB 1.134 32.906 31.823 -0.085 0.000 0.999 91 V HN 0.720 nan 8.190 nan 0.000 0.439 92 N N 4.063 122.713 118.700 -0.083 0.000 2.555 92 N HA 0.129 4.870 4.740 0.001 0.000 0.244 92 N C 0.665 176.155 175.510 -0.033 0.000 1.114 92 N CA 0.113 53.126 53.050 -0.061 0.000 0.963 92 N CB 0.905 39.353 38.487 -0.066 0.000 1.276 92 N HN 0.794 nan 8.380 nan 0.000 0.510 93 N N 1.299 119.992 118.700 -0.011 0.000 2.564 93 N HA 0.078 4.819 4.740 0.001 0.000 0.202 93 N C 0.207 175.743 175.510 0.042 0.000 1.052 93 N CA -0.151 52.907 53.050 0.012 0.000 0.872 93 N CB 0.249 38.747 38.487 0.019 0.000 1.303 93 N HN 0.372 nan 8.380 nan 0.000 0.440 94 A N 0.320 123.178 122.820 0.064 0.000 2.565 94 A HA 0.392 4.713 4.320 0.001 0.000 0.237 94 A C 0.012 177.651 177.584 0.092 0.000 1.053 94 A CA 0.547 52.647 52.037 0.106 0.000 0.755 94 A CB -0.180 18.906 19.000 0.144 0.000 0.980 94 A HN 0.317 nan 8.150 nan 0.000 0.506 95 S N 1.035 116.810 115.700 0.125 0.000 2.584 95 S HA 0.572 5.043 4.470 0.001 0.000 0.280 95 S C -0.541 174.178 174.600 0.198 0.000 1.162 95 S CA 0.034 58.325 58.200 0.151 0.000 0.951 95 S CB 0.726 64.022 63.200 0.161 0.000 1.108 95 S HN 2.055 nan 8.310 nan 0.000 0.464 96 A N 3.494 126.436 122.820 0.204 0.000 2.340 96 A HA 0.830 5.151 4.320 0.001 0.000 0.268 96 A C -0.752 176.988 177.584 0.259 0.000 1.100 96 A CA -0.388 51.783 52.037 0.224 0.000 0.803 96 A CB 0.204 19.308 19.000 0.173 0.000 1.043 96 A HN 1.412 nan 8.150 nan 0.000 0.488 97 F N 3.278 123.248 119.950 0.033 0.000 2.787 97 F HA 0.571 5.098 4.527 0.000 0.000 0.340 97 F C -1.528 174.331 175.800 0.099 0.000 1.232 97 F CA -0.493 57.463 58.000 -0.073 0.000 1.051 97 F CB 1.168 40.059 39.000 -0.182 0.000 1.330 97 F HN 0.794 nan 8.300 nan 0.000 0.522 98 Y N 4.140 124.181 120.300 -0.432 0.000 2.638 98 Y HA 0.657 5.208 4.550 0.002 0.000 0.334 98 Y C -3.317 171.947 175.900 -1.060 0.000 1.182 98 Y CA -2.842 54.915 58.100 -0.571 0.000 1.102 98 Y CB 0.411 38.716 38.460 -0.258 0.000 1.343 98 Y HN 0.266 nan 8.280 nan 0.000 0.463 99 P HA 0.274 nan 4.420 nan 0.000 0.274 99 P C -0.396 176.659 177.300 -0.408 0.000 1.231 99 P CA -0.104 62.263 63.100 -1.222 0.000 0.790 99 P CB 1.274 32.482 31.700 -0.819 0.000 0.951 100 T N -1.557 112.801 114.554 -0.327 0.000 3.296 100 T HA 0.346 4.697 4.350 0.001 0.000 0.333 100 T C -2.571 172.077 174.700 -0.087 0.000 1.280 100 T CA -1.987 60.043 62.100 -0.116 0.000 1.558 100 T CB 0.054 68.882 68.868 -0.067 0.000 0.929 100 T HN 0.201 nan 8.240 nan 0.000 0.596 101 P HA 0.224 nan 4.420 nan 0.000 0.269 101 P C 0.897 178.187 177.300 -0.017 0.000 1.209 101 P CA -0.537 62.541 63.100 -0.036 0.000 0.776 101 P CB 1.315 32.997 31.700 -0.029 0.000 0.876 102 L N 1.276 122.496 121.223 -0.004 0.000 2.179 102 L HA -0.002 4.339 4.340 0.001 0.000 0.208 102 L C 1.196 178.066 176.870 -0.000 0.000 1.096 102 L CA 0.884 55.724 54.840 0.000 0.000 0.779 102 L CB -0.252 41.811 42.059 0.007 0.000 0.922 102 L HN 0.169 nan 8.230 nan 0.000 0.443 114 K N 2.454 122.807 120.400 -0.078 0.000 2.326 114 K HA 0.447 4.767 4.320 0.001 0.000 0.275 114 K C 0.823 177.408 176.600 -0.025 0.000 1.018 114 K CA 0.320 56.575 56.287 -0.055 0.000 0.962 114 K CB 0.905 33.355 32.500 -0.083 0.000 0.953 114 K HN 0.303 nan 8.250 nan 0.000 0.475 115 T N -1.381 113.169 114.554 -0.007 0.000 2.860 115 T HA 0.006 4.356 4.350 0.001 0.000 0.299 115 T C 1.257 175.967 174.700 0.016 0.000 1.045 115 T CA -0.878 61.223 62.100 0.002 0.000 1.071 115 T CB 1.238 70.109 68.868 0.005 0.000 0.985 115 T HN 0.295 nan 8.240 nan 0.000 0.537 116 V N 1.426 121.348 119.914 0.014 0.000 2.490 116 V HA -0.144 3.977 4.120 0.001 0.000 0.250 116 V C 2.406 178.516 176.094 0.027 0.000 1.061 116 V CA 2.248 64.562 62.300 0.022 0.000 1.064 116 V CB -1.030 30.800 31.823 0.012 0.000 0.670 116 V HN 0.974 nan 8.190 nan 0.000 0.461 117 E N -0.060 120.152 120.200 0.020 0.000 2.085 117 E HA -0.197 4.154 4.350 0.001 0.000 0.194 117 E C 2.226 178.846 176.600 0.033 0.000 0.994 117 E CA 2.174 58.587 56.400 0.021 0.000 0.801 117 E CB -0.697 29.012 29.700 0.015 0.000 0.743 117 E HN 0.623 nan 8.360 nan 0.000 0.453 118 T N 0.835 115.413 114.554 0.040 0.000 2.737 118 T HA -0.154 4.196 4.350 0.001 0.000 0.265 118 T C 1.790 176.551 174.700 0.102 0.000 1.038 118 T CA 1.273 63.408 62.100 0.058 0.000 1.144 118 T CB -0.238 68.657 68.868 0.046 0.000 0.866 118 T HN 0.190 nan 8.240 nan 0.000 0.434 119 Q N 0.394 120.269 119.800 0.124 0.000 2.077 119 Q HA -0.110 4.231 4.340 0.001 0.000 0.206 119 Q C 2.566 178.626 176.000 0.099 0.000 0.989 119 Q CA 1.367 57.290 55.803 0.200 0.000 0.853 119 Q CB -0.579 28.276 28.738 0.194 0.000 0.907 119 Q HN 0.336 nan 8.270 nan 0.000 0.418 120 V N 1.056 121.003 119.914 0.055 0.000 2.255 120 V HA -0.320 3.801 4.120 0.001 0.000 0.247 120 V C 2.315 178.425 176.094 0.026 0.000 1.051 120 V CA 1.946 64.260 62.300 0.024 0.000 1.018 120 V CB -1.104 30.727 31.823 0.014 0.000 0.641 120 V HN 0.446 nan 8.190 nan 0.000 0.445 121 A N -0.524 122.319 122.820 0.037 0.000 1.908 121 A HA -0.262 4.059 4.320 0.001 0.000 0.218 121 A C 2.178 179.788 177.584 0.042 0.000 1.181 121 A CA 2.076 54.133 52.037 0.033 0.000 0.627 121 A CB -0.476 18.544 19.000 0.033 0.000 0.818 121 A HN 0.657 nan 8.150 nan 0.000 0.445 122 E N -0.392 119.854 120.200 0.077 0.000 2.028 122 E HA -0.110 4.240 4.350 0.001 0.000 0.191 122 E C 2.032 178.665 176.600 0.055 0.000 0.988 122 E CA 1.229 57.689 56.400 0.099 0.000 0.799 122 E CB -0.269 29.562 29.700 0.219 0.000 0.755 122 E HN 0.601 nan 8.360 nan 0.000 0.447 123 L N 0.734 121.959 121.223 0.003 0.000 2.072 123 L HA -0.140 4.201 4.340 0.001 0.000 0.205 123 L C 2.331 179.197 176.870 -0.007 0.000 1.079 123 L CA 0.521 55.336 54.840 -0.041 0.000 0.752 123 L CB -0.171 41.805 42.059 -0.137 0.000 0.906 123 L HN 0.187 nan 8.230 nan 0.000 0.436 124 I N -0.309 120.256 120.570 -0.008 0.000 2.480 124 I HA -0.055 4.116 4.170 0.001 0.000 0.251 124 I C 2.642 178.757 176.117 -0.002 0.000 1.124 124 I CA 1.293 62.585 61.300 -0.013 0.000 1.444 124 I CB -1.957 36.033 38.000 -0.017 0.000 1.098 124 I HN 0.200 nan 8.210 nan 0.000 0.428 125 G N 1.657 110.461 108.800 0.007 0.000 2.514 125 G HA2 -0.328 3.632 3.960 0.001 0.000 0.217 125 G HA3 -0.328 3.632 3.960 0.001 0.000 0.217 125 G C 1.752 176.659 174.900 0.012 0.000 1.198 125 G CA 2.223 47.330 45.100 0.011 0.000 0.780 125 G HN 0.466 nan 8.290 nan 0.000 0.565 126 T N -1.042 113.524 114.554 0.019 0.000 2.770 126 T HA -0.068 4.283 4.350 0.001 0.000 0.263 126 T C 2.071 176.785 174.700 0.023 0.000 1.039 126 T CA 1.397 63.511 62.100 0.025 0.000 1.142 126 T CB -0.302 68.601 68.868 0.059 0.000 0.868 126 T HN 0.211 nan 8.240 nan 0.000 0.435 127 N N 1.404 120.116 118.700 0.021 0.000 2.457 127 N HA 0.242 4.982 4.740 0.001 0.000 0.180 127 N C 1.610 177.109 175.510 -0.018 0.000 1.050 127 N CA 1.121 54.169 53.050 -0.004 0.000 0.906 127 N CB 0.142 38.605 38.487 -0.040 0.000 0.968 127 N HN 0.680 nan 8.380 nan 0.000 0.445 128 A N -0.037 122.780 122.820 -0.004 0.000 1.786 128 A HA 0.293 4.614 4.320 0.001 0.000 0.208 128 A C 1.881 179.495 177.584 0.051 0.000 1.787 128 A CA -0.217 51.824 52.037 0.006 0.000 1.125 128 A CB -0.154 18.834 19.000 -0.021 0.000 1.082 128 A HN -0.002 nan 8.150 nan 0.000 0.534 129 I N 0.886 121.482 120.570 0.043 0.000 2.202 129 I HA -0.176 3.994 4.170 0.001 0.000 0.242 129 I C 2.915 179.118 176.117 0.142 0.000 1.091 129 I CA 1.247 62.604 61.300 0.096 0.000 1.368 129 I CB -0.313 37.716 38.000 0.048 0.000 1.058 129 I HN 0.356 nan 8.210 nan 0.000 0.410 130 A N 1.362 124.218 122.820 0.060 0.000 1.865 130 A HA -0.118 4.202 4.320 0.001 0.000 0.217 130 A C 0.130 177.720 177.584 0.010 0.000 1.191 130 A CA 1.778 53.825 52.037 0.018 0.000 0.623 130 A CB -1.975 17.007 19.000 -0.030 0.000 0.826 130 A HN 0.247 nan 8.150 nan 0.000 0.444 131 P HA -0.209 nan 4.420 nan 0.000 0.216 131 P C 1.502 178.822 177.300 0.033 0.000 1.154 131 P CA 1.429 64.532 63.100 0.004 0.000 0.865 131 P CB -0.183 31.523 31.700 0.010 0.000 0.789 132 F N 0.004 119.931 119.950 -0.038 0.000 2.102 132 F HA -0.175 4.353 4.527 0.002 0.000 0.298 132 F C 1.914 177.702 175.800 -0.019 0.000 1.105 132 F CA 1.563 59.546 58.000 -0.027 0.000 1.239 132 F CB -0.955 38.032 39.000 -0.022 0.000 0.991 132 F HN -0.244 nan 8.300 nan 0.000 0.474 133 L N -0.203 120.930 121.223 -0.150 0.000 2.109 133 L HA -0.185 4.156 4.340 0.001 0.000 0.207 133 L C 2.492 179.249 176.870 -0.188 0.000 1.086 133 L CA 0.933 55.633 54.840 -0.234 0.000 0.760 133 L CB -0.728 41.322 42.059 -0.016 0.000 0.910 133 L HN 0.226 nan 8.230 nan 0.000 0.437 134 L N -0.777 120.380 121.223 -0.110 0.000 2.046 134 L HA -0.212 4.129 4.340 0.001 0.000 0.208 134 L C 2.628 179.465 176.870 -0.054 0.000 1.077 134 L CA 1.496 56.297 54.840 -0.066 0.000 0.747 134 L CB -0.883 41.138 42.059 -0.064 0.000 0.896 134 L HN 0.258 nan 8.230 nan 0.000 0.432 135 T N -0.408 114.072 114.554 -0.124 0.000 2.746 135 T HA -0.218 4.133 4.350 0.001 0.000 0.267 135 T C 1.940 176.574 174.700 -0.111 0.000 1.039 135 T CA 1.474 63.506 62.100 -0.114 0.000 1.142 135 T CB -0.171 68.616 68.868 -0.136 0.000 0.866 135 T HN 0.220 nan 8.240 nan 0.000 0.444 136 M N 0.931 120.361 119.600 -0.283 0.000 2.067 136 M HA -0.114 4.366 4.480 0.001 0.000 0.260 136 M C 2.735 178.956 176.300 -0.131 0.000 1.069 136 M CA 1.457 56.597 55.300 -0.266 0.000 1.117 136 M CB -0.499 31.867 32.600 -0.391 0.000 1.334 136 M HN 0.164 nan 8.290 nan 0.000 0.407 137 S N 0.414 116.057 115.700 -0.095 0.000 2.356 137 S HA -0.165 4.305 4.470 0.001 0.000 0.223 137 S C 1.630 176.249 174.600 0.031 0.000 1.032 137 S CA 1.421 59.597 58.200 -0.040 0.000 1.005 137 S CB -0.601 62.586 63.200 -0.021 0.000 0.867 137 S HN 0.424 nan 8.310 nan 0.000 0.449 138 F N 2.550 122.471 119.950 -0.048 0.000 2.065 138 F HA -0.261 4.267 4.527 0.001 0.000 0.298 138 F C 2.355 178.143 175.800 -0.020 0.000 1.112 138 F CA 1.473 59.478 58.000 0.008 0.000 1.212 138 F CB -0.673 38.321 39.000 -0.011 0.000 0.975 138 F HN 0.187 nan 8.300 nan 0.000 0.476 139 A N -0.353 122.537 122.820 0.117 0.000 1.898 139 A HA -0.222 4.099 4.320 0.001 0.000 0.216 139 A C 2.121 179.579 177.584 -0.209 0.000 1.181 139 A CA 1.749 53.747 52.037 -0.066 0.000 0.620 139 A CB -0.906 18.039 19.000 -0.091 0.000 0.819 139 A HN 0.617 nan 8.150 nan 0.000 0.442 140 Q N -1.001 118.696 119.800 -0.172 0.000 2.167 140 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 140 Q C 2.088 177.967 176.000 -0.202 0.000 0.970 140 Q CA 0.954 56.647 55.803 -0.183 0.000 0.855 140 Q CB -0.053 28.597 28.738 -0.147 0.000 0.911 140 Q HN 0.381 nan 8.270 nan 0.000 0.438 141 R N 0.390 120.754 120.500 -0.227 0.000 2.235 141 R HA 0.005 4.346 4.340 0.001 0.000 0.213 141 R C 0.667 176.825 176.300 -0.237 0.000 1.059 141 R CA 0.633 56.529 56.100 -0.339 0.000 0.997 141 R CB -0.061 29.951 30.300 -0.480 0.000 0.884 141 R HN 0.353 nan 8.270 nan 0.000 0.462 153 N N 0.622 119.351 118.700 0.049 0.000 2.727 153 N HA 0.426 5.167 4.740 0.001 0.000 0.252 153 N C -1.586 173.988 175.510 0.106 0.000 1.283 153 N CA -0.377 52.711 53.050 0.063 0.000 0.782 153 N CB 0.073 38.588 38.487 0.047 0.000 1.199 153 N HN 0.685 nan 8.380 nan 0.000 0.520 154 L N 1.391 122.692 121.223 0.129 0.000 2.305 154 L HA 0.586 4.927 4.340 0.001 0.000 0.281 154 L C 0.549 177.529 176.870 0.184 0.000 1.085 154 L CA -0.351 54.625 54.840 0.226 0.000 0.813 154 L CB 1.131 43.348 42.059 0.263 0.000 1.157 154 L HN 0.552 nan 8.230 nan 0.000 0.436 155 S N 3.220 119.009 115.700 0.147 0.000 2.588 155 S HA 0.726 5.197 4.470 0.001 0.000 0.269 155 S C -1.093 173.361 174.600 -0.243 0.000 1.157 155 S CA -0.908 57.273 58.200 -0.031 0.000 0.824 155 S CB 1.511 64.686 63.200 -0.041 0.000 1.126 155 S HN 0.409 nan 8.310 nan 0.000 0.464 156 I N 1.502 121.909 120.570 -0.271 0.000 2.509 156 I HA 0.599 4.770 4.170 0.001 0.000 0.293 156 I C -1.136 174.868 176.117 -0.189 0.000 1.020 156 I CA -1.163 59.941 61.300 -0.328 0.000 1.088 156 I CB 2.207 39.984 38.000 -0.371 0.000 1.267 156 I HN 0.510 nan 8.210 nan 0.000 0.430 157 V N 5.099 124.912 119.914 -0.169 0.000 2.444 157 V HA 0.395 4.516 4.120 0.001 0.000 0.294 157 V C -0.415 175.621 176.094 -0.097 0.000 1.022 157 V CA -0.785 61.448 62.300 -0.112 0.000 0.850 157 V CB 1.598 33.363 31.823 -0.096 0.000 0.992 157 V HN 0.625 nan 8.190 nan 0.000 0.426 158 N N 4.378 123.033 118.700 -0.075 0.000 2.421 158 N HA 0.416 5.156 4.740 0.001 0.000 0.285 158 N C -0.808 174.673 175.510 -0.048 0.000 1.027 158 N CA -0.590 52.423 53.050 -0.061 0.000 0.918 158 N CB 2.165 40.619 38.487 -0.055 0.000 1.152 158 N HN 0.420 nan 8.380 nan 0.000 0.485 159 L N 2.728 123.927 121.223 -0.040 0.000 2.342 159 L HA 0.223 4.563 4.340 0.001 0.000 0.285 159 L C 0.717 177.567 176.870 -0.034 0.000 1.095 159 L CA -0.029 54.792 54.840 -0.032 0.000 0.843 159 L CB -0.503 41.543 42.059 -0.021 0.000 1.201 159 L HN 0.550 nan 8.230 nan 0.000 0.445 160 C N 2.406 121.681 119.300 -0.043 0.000 1.860 160 C HA 0.515 4.976 4.460 0.001 0.000 0.305 160 C C 0.512 175.472 174.990 -0.049 0.000 2.992 160 C CA -0.458 58.523 59.018 -0.061 0.000 1.874 160 C CB 1.388 29.086 27.740 -0.070 0.000 2.420 160 C HN 0.769 nan 8.230 nan 0.000 0.313 161 D N -1.343 119.020 120.400 -0.063 0.000 2.738 161 D HA 0.355 4.996 4.640 0.001 0.000 0.218 161 D C 0.205 176.478 176.300 -0.044 0.000 1.345 161 D CA -0.037 53.943 54.000 -0.034 0.000 0.943 161 D CB 1.483 42.289 40.800 0.011 0.000 1.514 161 D HN 0.523 nan 8.370 nan 0.000 0.585 162 A N 3.931 126.734 122.820 -0.029 0.000 2.024 162 A HA -0.138 4.182 4.320 0.001 0.000 0.220 162 A C 1.626 179.208 177.584 -0.003 0.000 1.164 162 A CA 1.057 53.082 52.037 -0.019 0.000 0.643 162 A CB -0.217 18.777 19.000 -0.010 0.000 0.806 162 A HN 0.577 nan 8.150 nan 0.000 0.451 163 M N -0.414 119.193 119.600 0.012 0.000 2.530 163 M HA 0.120 4.601 4.480 0.001 0.000 0.231 163 M C 1.650 177.985 176.300 0.057 0.000 1.180 163 M CA 0.090 55.417 55.300 0.046 0.000 0.985 163 M CB -0.729 31.908 32.600 0.062 0.000 1.623 163 M HN 0.254 nan 8.290 nan 0.000 0.475 164 V N 1.417 121.331 119.914 -0.001 0.000 2.469 164 V HA -0.226 3.895 4.120 0.001 0.000 0.251 164 V C 1.243 177.407 176.094 0.117 0.000 1.064 164 V CA 2.052 64.323 62.300 -0.049 0.000 1.066 164 V CB -0.099 31.524 31.823 -0.333 0.000 0.667 164 V HN 0.379 nan 8.190 nan 0.000 0.461 165 D N -0.843 119.617 120.400 0.100 0.000 2.349 165 D HA 0.107 4.748 4.640 0.001 0.000 0.214 165 D C 0.758 177.127 176.300 0.116 0.000 1.063 165 D CA 0.270 54.357 54.000 0.145 0.000 0.847 165 D CB 0.424 41.288 40.800 0.107 0.000 0.933 165 D HN 0.531 nan 8.370 nan 0.000 0.513 166 Q N 1.049 120.914 119.800 0.109 0.000 2.928 166 Q HA 0.203 4.543 4.340 0.001 0.000 0.353 166 Q C -2.463 173.612 176.000 0.125 0.000 0.870 166 Q CA -1.248 54.619 55.803 0.106 0.000 0.963 166 Q CB 2.183 30.978 28.738 0.094 0.000 1.419 166 Q HN 0.075 nan 8.270 nan 0.000 0.396 167 P HA 0.096 nan 4.420 nan 0.000 0.274 167 P C -0.217 177.172 177.300 0.148 0.000 1.237 167 P CA -0.380 62.816 63.100 0.161 0.000 0.793 167 P CB 1.024 32.838 31.700 0.190 0.000 0.977 168 C N 2.454 121.816 119.300 0.102 0.000 2.662 168 C HA 0.155 4.615 4.460 0.001 0.000 0.420 168 C C 1.238 176.357 174.990 0.214 0.000 1.314 168 C CA -0.206 58.854 59.018 0.069 0.000 1.963 168 C CB -1.066 26.497 27.740 -0.295 0.000 2.686 168 C HN 0.609 nan 8.230 nan 0.000 0.609 169 M N 4.051 123.786 119.600 0.225 0.000 2.260 169 M HA 0.340 4.820 4.480 0.001 0.000 0.348 169 M C 0.984 177.474 176.300 0.316 0.000 1.342 169 M CA 1.331 56.767 55.300 0.226 0.000 1.040 169 M CB -0.379 32.323 32.600 0.170 0.000 1.810 169 M HN 1.159 nan 8.290 nan 0.000 0.453 170 A N 3.979 126.925 122.820 0.210 0.000 2.952 170 A HA -0.219 4.102 4.320 0.001 0.000 0.252 170 A C 0.252 177.847 177.584 0.019 0.000 1.323 170 A CA 1.277 53.376 52.037 0.103 0.000 0.957 170 A CB -2.724 16.297 19.000 0.034 0.000 1.130 170 A HN 0.786 nan 8.150 nan 0.000 0.799 171 F N 1.038 121.003 119.950 0.024 0.000 2.925 171 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 171 F C 1.890 177.743 175.800 0.088 0.000 1.189 171 F CA 0.561 58.578 58.000 0.028 0.000 1.346 171 F CB 0.130 39.153 39.000 0.038 0.000 0.954 171 F HN 0.440 nan 8.300 nan 0.000 0.506 172 S N -0.434 115.354 115.700 0.146 0.000 2.359 172 S HA -0.214 4.257 4.470 0.001 0.000 0.224 172 S C 2.014 176.663 174.600 0.082 0.000 1.035 172 S CA 1.174 59.438 58.200 0.107 0.000 1.018 172 S CB -0.585 62.647 63.200 0.053 0.000 0.876 172 S HN 0.485 nan 8.310 nan 0.000 0.448 173 L N -0.245 121.003 121.223 0.041 0.000 2.017 173 L HA -0.067 4.274 4.340 0.001 0.000 0.208 173 L C 2.668 179.563 176.870 0.042 0.000 1.073 173 L CA 2.007 56.855 54.840 0.014 0.000 0.745 173 L CB -0.777 41.265 42.059 -0.028 0.000 0.894 173 L HN 0.373 nan 8.230 nan 0.000 0.432 174 Y N 1.227 121.513 120.300 -0.023 0.000 2.081 174 Y HA -0.386 4.164 4.550 0.001 0.000 0.280 174 Y C 2.486 178.460 175.900 0.124 0.000 1.163 174 Y CA 2.307 60.446 58.100 0.065 0.000 1.135 174 Y CB -0.430 38.151 38.460 0.201 0.000 0.970 174 Y HN 0.227 nan 8.280 nan 0.000 0.498 175 N N -0.235 118.521 118.700 0.093 0.000 2.120 175 N HA -0.208 4.533 4.740 0.001 0.000 0.188 175 N C 1.804 177.350 175.510 0.060 0.000 1.024 175 N CA 2.038 55.117 53.050 0.047 0.000 0.852 175 N CB -0.315 38.305 38.487 0.222 0.000 1.003 175 N HN 0.494 nan 8.380 nan 0.000 0.424 176 M N -0.648 118.973 119.600 0.035 0.000 2.080 176 M HA -0.096 4.384 4.480 0.001 0.000 0.260 176 M C 2.207 178.499 176.300 -0.013 0.000 1.068 176 M CA 1.831 57.138 55.300 0.013 0.000 1.109 176 M CB -0.781 31.812 32.600 -0.011 0.000 1.342 176 M HN 0.307 nan 8.290 nan 0.000 0.405 177 G N 0.562 109.315 108.800 -0.079 0.000 2.491 177 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 177 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 177 G C 1.658 176.471 174.900 -0.144 0.000 1.180 177 G CA 0.903 45.938 45.100 -0.109 0.000 0.774 177 G HN 0.242 nan 8.290 nan 0.000 0.562 178 K N 0.128 120.366 120.400 -0.270 0.000 2.097 178 K HA -0.028 4.292 4.320 0.001 0.000 0.205 178 K C 2.108 178.604 176.600 -0.175 0.000 1.050 178 K CA 0.776 56.901 56.287 -0.269 0.000 0.938 178 K CB -0.669 31.580 32.500 -0.419 0.000 0.718 178 K HN 0.446 nan 8.250 nan 0.000 0.442 179 H N 0.398 119.394 119.070 -0.122 0.000 2.353 179 H HA -0.045 4.513 4.556 0.002 0.000 0.300 179 H C 1.906 177.198 175.328 -0.060 0.000 1.090 179 H CA 1.581 57.586 56.048 -0.072 0.000 1.327 179 H CB 0.125 29.854 29.762 -0.054 0.000 1.383 179 H HN 0.194 nan 8.280 nan 0.000 0.508 180 A N 1.031 123.882 122.820 0.052 0.000 1.933 180 A HA -0.147 4.173 4.320 0.001 0.000 0.218 180 A C 2.484 180.062 177.584 -0.010 0.000 1.175 180 A CA 1.194 53.234 52.037 0.005 0.000 0.628 180 A CB -0.713 18.274 19.000 -0.022 0.000 0.814 180 A HN 0.281 nan 8.150 nan 0.000 0.444 181 L N -0.038 121.166 121.223 -0.031 0.000 2.046 181 L HA -0.118 4.222 4.340 0.001 0.000 0.208 181 L C 2.426 179.276 176.870 -0.034 0.000 1.077 181 L CA 1.799 56.618 54.840 -0.035 0.000 0.747 181 L CB -0.517 41.506 42.059 -0.060 0.000 0.896 181 L HN 0.180 nan 8.230 nan 0.000 0.432 182 V N -0.157 119.727 119.914 -0.051 0.000 2.295 182 V HA -0.236 3.884 4.120 0.001 0.000 0.246 182 V C 2.624 178.712 176.094 -0.010 0.000 1.049 182 V CA 1.826 64.101 62.300 -0.042 0.000 1.024 182 V CB -1.732 30.051 31.823 -0.068 0.000 0.648 182 V HN 0.608 nan 8.190 nan 0.000 0.447 183 G N -0.015 108.787 108.800 0.004 0.000 2.440 183 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 183 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 183 G C 1.600 176.510 174.900 0.018 0.000 1.154 183 G CA 1.295 46.402 45.100 0.013 0.000 0.767 183 G HN 0.453 nan 8.290 nan 0.000 0.552 184 L N 1.016 122.253 121.223 0.022 0.000 2.017 184 L HA -0.038 4.303 4.340 0.001 0.000 0.208 184 L C 2.923 179.814 176.870 0.035 0.000 1.073 184 L CA 2.783 57.654 54.840 0.052 0.000 0.745 184 L CB -1.101 41.004 42.059 0.075 0.000 0.894 184 L HN 0.209 nan 8.230 nan 0.000 0.432 185 T N -0.516 114.043 114.554 0.008 0.000 2.665 185 T HA -0.274 4.076 4.350 0.001 0.000 0.268 185 T C 1.820 176.520 174.700 0.001 0.000 1.035 185 T CA 2.089 64.185 62.100 -0.007 0.000 1.151 185 T CB -0.313 68.543 68.868 -0.021 0.000 0.862 185 T HN 0.509 nan 8.240 nan 0.000 0.438 186 Q N 0.498 120.301 119.800 0.005 0.000 2.016 186 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 186 Q C 2.840 178.851 176.000 0.018 0.000 0.978 186 Q CA 1.488 57.296 55.803 0.008 0.000 0.833 186 Q CB -0.221 28.522 28.738 0.009 0.000 0.895 186 Q HN 0.377 nan 8.270 nan 0.000 0.427 187 S N 0.555 116.272 115.700 0.029 0.000 2.368 187 S HA -0.138 4.333 4.470 0.001 0.000 0.225 187 S C 2.011 176.644 174.600 0.054 0.000 1.030 187 S CA 1.047 59.272 58.200 0.043 0.000 0.999 187 S CB -0.234 62.998 63.200 0.053 0.000 0.844 187 S HN 0.487 nan 8.310 nan 0.000 0.459 188 A N 1.404 124.257 122.820 0.054 0.000 1.929 188 A HA 0.238 4.558 4.320 0.001 0.000 0.216 188 A C 2.325 179.932 177.584 0.039 0.000 1.176 188 A CA 1.479 53.547 52.037 0.050 0.000 0.628 188 A CB -1.009 18.012 19.000 0.035 0.000 0.816 188 A HN 0.487 nan 8.150 nan 0.000 0.444 189 A N -0.083 122.749 122.820 0.019 0.000 1.873 189 A HA -0.143 4.177 4.320 0.001 0.000 0.218 189 A C 2.169 179.763 177.584 0.016 0.000 1.193 189 A CA 1.895 53.937 52.037 0.008 0.000 0.629 189 A CB -0.750 18.244 19.000 -0.010 0.000 0.826 189 A HN 0.730 nan 8.150 nan 0.000 0.447 190 L N -0.335 120.900 121.223 0.019 0.000 2.017 190 L HA -0.152 4.189 4.340 0.001 0.000 0.208 190 L C 2.363 179.257 176.870 0.041 0.000 1.073 190 L CA 2.743 57.595 54.840 0.019 0.000 0.745 190 L CB -0.489 41.581 42.059 0.019 0.000 0.894 190 L HN 0.599 nan 8.230 nan 0.000 0.432 191 E N -0.868 119.373 120.200 0.069 0.000 2.107 191 E HA -0.148 4.203 4.350 0.001 0.000 0.191 191 E C 2.043 178.761 176.600 0.196 0.000 0.982 191 E CA 0.972 57.439 56.400 0.112 0.000 0.809 191 E CB -0.049 29.719 29.700 0.112 0.000 0.756 191 E HN 0.580 nan 8.360 nan 0.000 0.459 192 L N -0.101 121.232 121.223 0.184 0.000 2.529 192 L HA 0.193 4.533 4.340 0.001 0.000 0.223 192 L C 2.388 179.395 176.870 0.229 0.000 1.113 192 L CA 0.270 55.286 54.840 0.294 0.000 0.861 192 L CB -0.126 42.039 42.059 0.176 0.000 1.012 192 L HN 0.141 nan 8.230 nan 0.000 0.461 193 A N 1.699 124.578 122.820 0.098 0.000 1.903 193 A HA -0.179 4.142 4.320 0.001 0.000 0.219 193 A C -0.075 177.500 177.584 -0.015 0.000 1.191 193 A CA 1.956 54.008 52.037 0.025 0.000 0.638 193 A CB -1.831 17.155 19.000 -0.023 0.000 0.823 193 A HN 0.297 nan 8.150 nan 0.000 0.451 194 P HA -0.105 nan 4.420 nan 0.000 0.225 194 P C 0.403 177.503 177.300 -0.334 0.000 1.148 194 P CA 0.971 63.918 63.100 -0.255 0.000 0.779 194 P CB -0.185 31.270 31.700 -0.409 0.000 0.780 195 Y N -1.709 118.599 120.300 0.013 0.000 2.482 195 Y HA 0.333 4.884 4.550 0.001 0.000 0.270 195 Y C 1.903 177.818 175.900 0.026 0.000 1.152 195 Y CA 0.419 58.530 58.100 0.019 0.000 1.292 195 Y CB -0.402 38.075 38.460 0.027 0.000 1.070 195 Y HN -0.022 nan 8.280 nan 0.000 0.528 196 G N 1.106 109.980 108.800 0.124 0.000 2.143 196 G HA2 -0.302 3.658 3.960 0.001 0.000 0.248 196 G HA3 -0.302 3.658 3.960 0.001 0.000 0.248 196 G C -0.064 174.906 174.900 0.116 0.000 0.991 196 G CA 0.024 45.177 45.100 0.088 0.000 0.689 196 G HN 0.330 nan 8.290 nan 0.000 0.522 197 I N 1.219 121.885 120.570 0.161 0.000 2.304 197 I HA 0.371 4.542 4.170 0.001 0.000 0.291 197 I C 1.018 177.187 176.117 0.087 0.000 1.018 197 I CA -0.661 60.740 61.300 0.168 0.000 1.260 197 I CB 0.784 38.939 38.000 0.259 0.000 1.390 197 I HN 0.025 nan 8.210 nan 0.000 0.475 198 R N 4.890 125.415 120.500 0.042 0.000 2.459 198 R HA 0.669 5.009 4.340 0.001 0.000 0.281 198 R C -1.008 175.271 176.300 -0.036 0.000 1.050 198 R CA -0.655 55.439 56.100 -0.010 0.000 1.055 198 R CB 1.631 31.912 30.300 -0.033 0.000 1.045 198 R HN 0.356 nan 8.270 nan 0.000 0.495 199 V N 3.264 123.153 119.914 -0.043 0.000 2.569 199 V HA 0.383 4.504 4.120 0.001 0.000 0.301 199 V C -0.564 175.500 176.094 -0.051 0.000 1.044 199 V CA -0.909 61.355 62.300 -0.060 0.000 0.874 199 V CB 1.592 33.388 31.823 -0.045 0.000 1.002 199 V HN 0.806 nan 8.190 nan 0.000 0.424 200 N N 2.022 120.686 118.700 -0.060 0.000 2.774 200 N HA 0.756 5.497 4.740 0.001 0.000 0.264 200 N C -0.392 175.093 175.510 -0.042 0.000 1.415 200 N CA -0.383 52.642 53.050 -0.041 0.000 0.815 200 N CB 2.854 41.319 38.487 -0.036 0.000 1.514 200 N HN 0.819 nan 8.380 nan 0.000 0.523 201 G N -0.536 108.249 108.800 -0.025 0.000 2.563 201 G HA2 0.613 4.573 3.960 0.001 0.000 0.302 201 G HA3 0.613 4.573 3.960 0.001 0.000 0.302 201 G C -1.371 173.522 174.900 -0.011 0.000 1.301 201 G CA -0.331 44.753 45.100 -0.027 0.000 0.965 201 G HN 0.248 nan 8.290 nan 0.000 0.480 202 V N 0.441 120.345 119.914 -0.017 0.000 2.487 202 V HA 0.701 4.822 4.120 0.001 0.000 0.298 202 V C 0.080 176.161 176.094 -0.021 0.000 1.028 202 V CA -0.722 61.573 62.300 -0.008 0.000 0.860 202 V CB 1.615 33.436 31.823 -0.004 0.000 0.991 202 V HN 1.151 nan 8.190 nan 0.000 0.427 203 A N 7.249 130.057 122.820 -0.020 0.000 2.399 203 A HA 0.815 5.136 4.320 0.001 0.000 0.327 203 A C -2.765 174.802 177.584 -0.028 0.000 1.367 203 A CA -1.648 50.371 52.037 -0.029 0.000 0.842 203 A CB 0.544 19.525 19.000 -0.031 0.000 1.142 203 A HN 0.593 nan 8.150 nan 0.000 0.495 204 P HA 0.248 nan 4.420 nan 0.000 0.272 204 P C 0.974 178.246 177.300 -0.047 0.000 1.223 204 P CA 0.281 63.353 63.100 -0.046 0.000 0.784 204 P CB 1.301 32.961 31.700 -0.066 0.000 0.923 205 G N 1.285 110.060 108.800 -0.041 0.000 2.568 205 G HA2 0.253 4.213 3.960 0.001 0.000 0.212 205 G HA3 0.253 4.213 3.960 0.001 0.000 0.212 205 G C -0.254 174.599 174.900 -0.077 0.000 1.821 205 G CA 0.076 45.156 45.100 -0.034 0.000 0.904 205 G HN 0.531 nan 8.290 nan 0.000 0.566 206 V N -0.965 118.914 119.914 -0.059 0.000 2.370 206 V HA 0.736 4.856 4.120 0.001 0.000 0.279 206 V C 0.041 176.083 176.094 -0.087 0.000 1.029 206 V CA -0.147 62.087 62.300 -0.110 0.000 0.870 206 V CB 0.864 32.637 31.823 -0.084 0.000 0.984 206 V HN 0.472 nan 8.190 nan 0.000 0.451 207 S N 4.416 120.044 115.700 -0.120 0.000 3.831 207 S HA 0.611 5.081 4.470 0.001 0.000 0.222 207 S C 0.138 174.678 174.600 -0.100 0.000 1.036 207 S CA -0.894 57.252 58.200 -0.090 0.000 1.519 207 S CB 0.568 63.717 63.200 -0.085 0.000 1.039 207 S HN 0.830 nan 8.310 nan 0.000 0.690 208 L N 2.663 123.832 121.223 -0.089 0.000 2.667 208 L HA 0.063 4.404 4.340 0.001 0.000 0.278 208 L C -0.429 176.378 176.870 -0.106 0.000 1.217 208 L CA 0.025 54.818 54.840 -0.078 0.000 0.935 208 L CB -0.359 41.663 42.059 -0.062 0.000 1.193 208 L HN 0.462 nan 8.230 nan 0.000 0.493 209 L N 5.826 126.998 121.223 -0.086 0.000 2.436 209 L HA 0.270 4.610 4.340 0.001 0.000 0.265 209 L C -1.786 175.039 176.870 -0.074 0.000 1.168 209 L CA -1.846 52.934 54.840 -0.100 0.000 0.815 209 L CB 0.065 42.086 42.059 -0.064 0.000 1.109 209 L HN 0.415 nan 8.230 nan 0.000 0.462 210 P HA -0.007 nan 4.420 nan 0.000 0.265 210 P C 0.824 178.128 177.300 0.006 0.000 1.193 210 P CA -0.301 62.793 63.100 -0.010 0.000 0.765 210 P CB 0.627 32.349 31.700 0.035 0.000 0.823 211 V N 2.989 122.914 119.914 0.018 0.000 2.252 211 V HA -0.322 3.799 4.120 0.001 0.000 0.249 211 V C 2.252 178.360 176.094 0.023 0.000 1.056 211 V CA 2.666 64.976 62.300 0.018 0.000 1.022 211 V CB -1.766 30.070 31.823 0.021 0.000 0.641 211 V HN 0.693 nan 8.190 nan 0.000 0.445 212 A N -0.779 122.062 122.820 0.034 0.000 2.119 212 A HA 0.046 4.367 4.320 0.001 0.000 0.217 212 A C 1.465 179.072 177.584 0.038 0.000 1.153 212 A CA 0.525 52.582 52.037 0.035 0.000 0.692 212 A CB -0.414 18.610 19.000 0.039 0.000 0.799 212 A HN 0.553 nan 8.150 nan 0.000 0.458 213 M N 1.078 120.701 119.600 0.039 0.000 2.238 213 M HA 0.357 4.837 4.480 0.001 0.000 0.350 213 M C 0.650 176.976 176.300 0.042 0.000 1.321 213 M CA 0.065 55.392 55.300 0.045 0.000 1.097 213 M CB 0.421 33.041 32.600 0.033 0.000 1.713 213 M HN 0.265 nan 8.290 nan 0.000 0.455 214 G N 3.284 112.114 108.800 0.051 0.000 2.616 214 G HA2 0.125 4.086 3.960 0.001 0.000 0.268 214 G HA3 0.125 4.086 3.960 0.001 0.000 0.268 214 G C 0.224 175.155 174.900 0.053 0.000 1.213 214 G CA -0.418 44.710 45.100 0.046 0.000 0.926 214 G HN 0.925 nan 8.290 nan 0.000 0.523 215 E N -0.717 119.509 120.200 0.043 0.000 2.107 215 E HA -0.125 4.226 4.350 0.001 0.000 0.191 215 E C 2.157 178.788 176.600 0.052 0.000 0.982 215 E CA 0.995 57.421 56.400 0.043 0.000 0.809 215 E CB 0.080 29.799 29.700 0.031 0.000 0.756 215 E HN 0.777 nan 8.360 nan 0.000 0.459 216 E N 1.248 121.477 120.200 0.048 0.000 2.085 216 E HA -0.251 4.099 4.350 0.001 0.000 0.194 216 E C 1.981 178.623 176.600 0.070 0.000 0.994 216 E CA 1.319 57.747 56.400 0.047 0.000 0.801 216 E CB 0.016 29.738 29.700 0.037 0.000 0.743 216 E HN 0.184 nan 8.360 nan 0.000 0.453 217 E N 0.256 120.515 120.200 0.099 0.000 2.106 217 E HA -0.184 4.167 4.350 0.001 0.000 0.192 217 E C 1.952 178.703 176.600 0.251 0.000 0.984 217 E CA 0.901 57.402 56.400 0.169 0.000 0.806 217 E CB 0.134 29.941 29.700 0.178 0.000 0.750 217 E HN 0.184 nan 8.360 nan 0.000 0.458 218 K N 0.436 120.936 120.400 0.166 0.000 2.032 218 K HA -0.153 4.167 4.320 0.001 0.000 0.209 218 K C 1.774 178.468 176.600 0.157 0.000 1.048 218 K CA 1.592 57.970 56.287 0.150 0.000 0.927 218 K CB -0.007 32.539 32.500 0.077 0.000 0.712 218 K HN 0.129 nan 8.250 nan 0.000 0.441 219 D N 0.524 120.987 120.400 0.105 0.000 2.224 219 D HA -0.131 4.510 4.640 0.001 0.000 0.205 219 D C 1.737 178.073 176.300 0.061 0.000 0.965 219 D CA 0.895 54.939 54.000 0.073 0.000 0.852 219 D CB 0.043 40.869 40.800 0.043 0.000 0.947 219 D HN 0.201 nan 8.370 nan 0.000 0.494 220 K N -0.055 120.378 120.400 0.055 0.000 2.032 220 K HA -0.175 4.145 4.320 0.001 0.000 0.209 220 K C 2.023 178.574 176.600 -0.082 0.000 1.048 220 K CA 1.185 57.448 56.287 -0.040 0.000 0.927 220 K CB -0.206 32.240 32.500 -0.090 0.000 0.712 220 K HN 0.090 nan 8.250 nan 0.000 0.441 221 W N 1.217 122.513 121.300 -0.007 0.000 2.388 221 W HA 0.013 4.673 4.660 -0.000 0.000 0.294 221 W C 2.372 178.880 176.519 -0.018 0.000 1.212 221 W CA 0.896 58.233 57.345 -0.013 0.000 1.271 221 W CB -0.037 29.414 29.460 -0.015 0.000 1.126 221 W HN 0.060 nan 8.180 nan 0.000 0.535 222 R N 0.269 120.891 120.500 0.203 0.000 2.083 222 R HA -0.158 4.183 4.340 0.001 0.000 0.237 222 R C 2.043 178.377 176.300 0.057 0.000 1.137 222 R CA 1.600 57.765 56.100 0.109 0.000 0.951 222 R CB -0.639 29.706 30.300 0.076 0.000 0.851 222 R HN 0.217 nan 8.270 nan 0.000 0.434 223 R N 0.819 121.335 120.500 0.027 0.000 2.200 223 R HA -0.141 4.199 4.340 0.001 0.000 0.234 223 R C 1.963 178.247 176.300 -0.025 0.000 1.127 223 R CA 1.307 57.401 56.100 -0.009 0.000 0.989 223 R CB -0.091 30.190 30.300 -0.031 0.000 0.869 223 R HN 0.248 nan 8.270 nan 0.000 0.459 224 K N 0.115 120.501 120.400 -0.024 0.000 2.296 224 K HA 0.036 4.357 4.320 0.001 0.000 0.200 224 K C 0.260 176.855 176.600 -0.008 0.000 1.048 224 K CA 0.395 56.656 56.287 -0.042 0.000 0.966 224 K CB 0.405 32.864 32.500 -0.068 0.000 0.754 224 K HN -0.062 nan 8.250 nan 0.000 0.466 225 V N 3.404 123.331 119.914 0.022 0.000 2.427 225 V HA 0.033 4.153 4.120 0.001 0.000 0.268 225 V C -1.715 174.379 176.094 -0.000 0.000 1.046 225 V CA -1.150 61.162 62.300 0.021 0.000 0.970 225 V CB 0.978 32.822 31.823 0.035 0.000 1.001 225 V HN 0.026 nan 8.190 nan 0.000 0.476 226 P HA -0.104 nan 4.420 nan 0.000 0.215 226 P C 0.603 177.896 177.300 -0.010 0.000 1.153 226 P CA 0.572 63.662 63.100 -0.016 0.000 0.853 226 P CB 0.184 31.871 31.700 -0.021 0.000 0.788 227 L N -0.107 121.112 121.223 -0.007 0.000 2.404 227 L HA 0.408 4.749 4.340 0.001 0.000 0.277 227 L C 1.152 178.020 176.870 -0.003 0.000 1.184 227 L CA 0.505 55.341 54.840 -0.006 0.000 1.013 227 L CB -1.311 40.743 42.059 -0.008 0.000 1.318 227 L HN 0.316 nan 8.230 nan 0.000 0.435 228 G N 2.945 111.743 108.800 -0.004 0.000 2.175 228 G HA2 -0.338 3.622 3.960 0.001 0.000 0.244 228 G HA3 -0.338 3.622 3.960 0.001 0.000 0.244 228 G C 0.679 175.581 174.900 0.002 0.000 0.982 228 G CA 0.048 45.147 45.100 -0.002 0.000 0.641 228 G HN 0.591 nan 8.290 nan 0.000 0.527 229 R N -1.114 119.388 120.500 0.004 0.000 3.422 229 R HA -0.182 4.158 4.340 0.001 0.000 0.267 229 R C 0.746 177.057 176.300 0.018 0.000 1.074 229 R CA 2.084 58.189 56.100 0.010 0.000 0.718 229 R CB -1.796 28.506 30.300 0.004 0.000 1.157 229 R HN 1.343 nan 8.270 nan 0.000 0.440 230 R N -1.190 119.322 120.500 0.020 0.000 2.716 230 R HA 0.408 4.749 4.340 0.001 0.000 0.271 230 R C -0.815 175.496 176.300 0.020 0.000 1.028 230 R CA -1.210 54.904 56.100 0.022 0.000 0.883 230 R CB 1.114 31.421 30.300 0.012 0.000 1.250 230 R HN 0.052 nan 8.270 nan 0.000 0.465 231 E N 1.692 121.901 120.200 0.015 0.000 2.373 231 E HA 0.341 4.691 4.350 0.001 0.000 0.263 231 E C -0.443 176.150 176.600 -0.011 0.000 1.073 231 E CA -0.391 56.008 56.400 -0.001 0.000 0.894 231 E CB 1.135 30.825 29.700 -0.016 0.000 1.008 231 E HN 0.662 nan 8.360 nan 0.000 0.420 232 A N 2.510 125.318 122.820 -0.020 0.000 2.511 232 A HA 0.200 4.520 4.320 0.001 0.000 0.242 232 A C 0.614 178.183 177.584 -0.024 0.000 1.069 232 A CA 0.167 52.191 52.037 -0.022 0.000 0.763 232 A CB -0.233 18.751 19.000 -0.027 0.000 1.001 232 A HN 0.739 nan 8.150 nan 0.000 0.498 233 S N 1.986 117.675 115.700 -0.018 0.000 2.576 233 S HA 0.367 4.837 4.470 0.001 0.000 0.272 233 S C 1.306 175.894 174.600 -0.020 0.000 1.352 233 S CA -0.131 58.059 58.200 -0.017 0.000 1.021 233 S CB 0.994 64.187 63.200 -0.011 0.000 0.887 233 S HN 1.634 nan 8.310 nan 0.000 0.542 234 A N 1.360 124.168 122.820 -0.020 0.000 1.972 234 A HA -0.051 4.269 4.320 0.001 0.000 0.219 234 A C 1.973 179.549 177.584 -0.013 0.000 1.169 234 A CA 1.650 53.675 52.037 -0.020 0.000 0.635 234 A CB -0.982 18.008 19.000 -0.018 0.000 0.810 234 A HN 0.895 nan 8.150 nan 0.000 0.446 235 E N -0.037 120.159 120.200 -0.008 0.000 2.106 235 E HA -0.163 4.188 4.350 0.001 0.000 0.192 235 E C 2.150 178.749 176.600 -0.002 0.000 0.984 235 E CA 1.388 57.787 56.400 -0.002 0.000 0.806 235 E CB -0.311 29.390 29.700 0.000 0.000 0.750 235 E HN 0.750 nan 8.360 nan 0.000 0.458 236 Q N -0.095 119.702 119.800 -0.007 0.000 2.084 236 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 236 Q C 1.943 177.939 176.000 -0.007 0.000 0.978 236 Q CA 0.965 56.764 55.803 -0.008 0.000 0.844 236 Q CB -0.072 28.659 28.738 -0.012 0.000 0.898 236 Q HN 0.273 nan 8.270 nan 0.000 0.426 237 I N 0.645 121.208 120.570 -0.012 0.000 2.179 237 I HA -0.245 3.925 4.170 0.001 0.000 0.242 237 I C 2.368 178.483 176.117 -0.004 0.000 1.088 237 I CA 1.447 62.740 61.300 -0.012 0.000 1.357 237 I CB -1.676 36.310 38.000 -0.022 0.000 1.051 237 I HN 0.136 nan 8.210 nan 0.000 0.409 238 A N 0.620 123.437 122.820 -0.004 0.000 1.940 238 A HA -0.237 4.083 4.320 0.001 0.000 0.219 238 A C 2.011 179.602 177.584 0.013 0.000 1.176 238 A CA 1.978 54.014 52.037 -0.001 0.000 0.631 238 A CB -0.686 18.314 19.000 -0.001 0.000 0.814 238 A HN 0.370 nan 8.150 nan 0.000 0.446 239 D N 0.039 120.450 120.400 0.019 0.000 2.133 239 D HA -0.135 4.506 4.640 0.001 0.000 0.195 239 D C 2.181 178.521 176.300 0.067 0.000 0.997 239 D CA 1.660 55.681 54.000 0.035 0.000 0.840 239 D CB -0.344 40.467 40.800 0.019 0.000 0.947 239 D HN 0.459 nan 8.370 nan 0.000 0.452 240 A N 0.303 123.156 122.820 0.056 0.000 1.968 240 A HA -0.075 4.245 4.320 0.001 0.000 0.217 240 A C 2.527 180.179 177.584 0.113 0.000 1.169 240 A CA 0.835 52.930 52.037 0.097 0.000 0.638 240 A CB -0.474 18.559 19.000 0.055 0.000 0.812 240 A HN 0.142 nan 8.150 nan 0.000 0.446 241 V N 0.664 120.606 119.914 0.046 0.000 2.295 241 V HA -0.238 3.883 4.120 0.001 0.000 0.246 241 V C 2.420 178.514 176.094 0.001 0.000 1.049 241 V CA 1.664 63.966 62.300 0.004 0.000 1.024 241 V CB -0.685 31.119 31.823 -0.032 0.000 0.648 241 V HN 0.496 nan 8.190 nan 0.000 0.447 242 I N -0.214 120.373 120.570 0.028 0.000 2.163 242 I HA -0.258 3.913 4.170 0.001 0.000 0.243 242 I C 2.353 178.520 176.117 0.083 0.000 1.085 242 I CA 1.888 63.212 61.300 0.040 0.000 1.347 242 I CB -1.292 36.745 38.000 0.061 0.000 1.044 242 I HN 0.391 nan 8.210 nan 0.000 0.408 243 F N 1.682 121.632 119.950 -0.001 0.000 2.075 243 F HA -0.192 4.336 4.527 0.000 0.000 0.297 243 F C 2.402 178.207 175.800 0.009 0.000 1.113 243 F CA 1.595 59.600 58.000 0.008 0.000 1.218 243 F CB -0.598 38.405 39.000 0.005 0.000 0.984 243 F HN -0.080 nan 8.300 nan 0.000 0.472 244 L N 0.212 121.336 121.223 -0.165 0.000 2.127 244 L HA -0.183 4.157 4.340 0.001 0.000 0.211 244 L C 2.435 179.166 176.870 -0.231 0.000 1.089 244 L CA 1.401 56.082 54.840 -0.264 0.000 0.757 244 L CB -0.737 41.279 42.059 -0.073 0.000 0.899 244 L HN 0.327 nan 8.230 nan 0.000 0.434 245 V N -3.897 115.930 119.914 -0.146 0.000 3.235 245 V HA 0.055 4.176 4.120 0.001 0.000 0.259 245 V C 1.472 177.543 176.094 -0.038 0.000 1.133 245 V CA 0.320 62.569 62.300 -0.086 0.000 1.128 245 V CB -0.528 31.236 31.823 -0.098 0.000 0.757 245 V HN 0.404 nan 8.190 nan 0.000 0.469 246 S N 0.959 116.605 115.700 -0.090 0.000 2.608 246 S HA 0.457 4.928 4.470 0.001 0.000 0.261 246 S C 1.465 176.017 174.600 -0.079 0.000 1.314 246 S CA 0.245 58.417 58.200 -0.046 0.000 0.992 246 S CB 0.890 64.074 63.200 -0.027 0.000 0.935 246 S HN 0.677 nan 8.310 nan 0.000 0.564 247 G N 0.201 108.985 108.800 -0.027 0.000 2.559 247 G HA2 -0.036 3.924 3.960 0.001 0.000 0.216 247 G HA3 -0.036 3.924 3.960 0.001 0.000 0.216 247 G C 1.106 175.990 174.900 -0.027 0.000 1.126 247 G CA 0.412 45.499 45.100 -0.020 0.000 0.778 247 G HN 0.700 nan 8.290 nan 0.000 0.543 248 S N 0.082 115.757 115.700 -0.042 0.000 2.603 248 S HA 0.296 4.766 4.470 0.001 0.000 0.220 248 S C 1.755 176.281 174.600 -0.123 0.000 0.967 248 S CA 0.504 58.714 58.200 0.016 0.000 0.920 248 S CB 0.283 63.602 63.200 0.198 0.000 0.773 248 S HN 0.517 nan 8.310 nan 0.000 0.529 249 A N 0.415 123.034 122.820 -0.335 0.000 2.606 249 A HA 0.324 4.645 4.320 0.001 0.000 0.290 249 A C 1.239 178.742 177.584 -0.136 0.000 1.174 249 A CA -0.376 51.423 52.037 -0.397 0.000 0.958 249 A CB 0.025 18.547 19.000 -0.797 0.000 1.194 249 A HN 0.316 nan 8.150 nan 0.000 0.526 250 Q N -1.518 118.258 119.800 -0.040 0.000 2.437 250 Q HA -0.096 4.245 4.340 0.001 0.000 0.210 250 Q C 0.707 176.761 176.000 0.091 0.000 0.972 250 Q CA 1.077 56.891 55.803 0.018 0.000 0.903 250 Q CB -0.086 28.672 28.738 0.033 0.000 0.967 250 Q HN 0.835 nan 8.270 nan 0.000 0.486 251 Y N -0.224 120.062 120.300 -0.023 0.000 2.467 251 Y HA 0.259 4.809 4.550 0.001 0.000 0.250 251 Y C 0.042 175.940 175.900 -0.002 0.000 1.155 251 Y CA -0.330 57.767 58.100 -0.004 0.000 1.249 251 Y CB 0.792 39.257 38.460 0.008 0.000 1.146 251 Y HN -0.119 nan 8.280 nan 0.000 0.524 252 I N 1.153 121.743 120.570 0.034 0.000 2.312 252 I HA 0.245 4.416 4.170 0.001 0.000 0.291 252 I C 0.060 176.144 176.117 -0.057 0.000 1.031 252 I CA -0.020 61.280 61.300 -0.001 0.000 1.293 252 I CB 1.062 39.070 38.000 0.014 0.000 1.403 252 I HN -0.050 nan 8.210 nan 0.000 0.484 253 T N 3.602 118.115 114.554 -0.068 0.000 2.956 253 T HA 0.534 4.885 4.350 0.001 0.000 0.312 253 T C 0.408 175.082 174.700 -0.042 0.000 1.151 253 T CA 0.314 62.377 62.100 -0.061 0.000 1.024 253 T CB 1.499 70.319 68.868 -0.079 0.000 1.140 253 T HN 0.932 nan 8.240 nan 0.000 0.473 254 G N 2.390 111.173 108.800 -0.028 0.000 2.148 254 G HA2 -0.208 3.752 3.960 0.001 0.000 0.254 254 G HA3 -0.208 3.752 3.960 0.001 0.000 0.254 254 G C 0.107 175.004 174.900 -0.006 0.000 0.981 254 G CA 0.429 45.519 45.100 -0.016 0.000 0.670 254 G HN 0.966 nan 8.290 nan 0.000 0.528 255 S N -0.253 115.448 115.700 0.000 0.000 2.508 255 S HA 0.727 5.198 4.470 0.001 0.000 0.284 255 S C 0.208 174.816 174.600 0.014 0.000 1.192 255 S CA -0.440 57.771 58.200 0.018 0.000 1.070 255 S CB 1.631 64.857 63.200 0.043 0.000 1.004 255 S HN 0.365 nan 8.310 nan 0.000 0.493 256 I N 3.328 123.905 120.570 0.012 0.000 2.382 256 I HA 0.381 4.552 4.170 0.001 0.000 0.286 256 I C -0.713 175.413 176.117 0.015 0.000 1.002 256 I CA -0.422 60.880 61.300 0.004 0.000 1.135 256 I CB 1.109 39.100 38.000 -0.015 0.000 1.288 256 I HN 0.456 nan 8.210 nan 0.000 0.448 257 I N 6.771 127.357 120.570 0.025 0.000 2.304 257 I HA 0.233 4.403 4.170 0.001 0.000 0.291 257 I C 0.276 176.397 176.117 0.008 0.000 1.018 257 I CA -0.663 60.654 61.300 0.028 0.000 1.260 257 I CB 0.535 38.569 38.000 0.057 0.000 1.390 257 I HN 0.439 nan 8.210 nan 0.000 0.475 258 K N 5.176 125.576 120.400 0.000 0.000 2.368 258 K HA 0.289 4.609 4.320 0.001 0.000 0.282 258 K C -0.530 176.065 176.600 -0.009 0.000 1.035 258 K CA -0.156 56.126 56.287 -0.007 0.000 0.973 258 K CB 1.233 33.729 32.500 -0.006 0.000 0.957 258 K HN 0.376 nan 8.250 nan 0.000 0.474 259 V N 4.281 124.187 119.914 -0.013 0.000 2.313 259 V HA 0.039 4.160 4.120 0.001 0.000 0.262 259 V C -0.221 175.863 176.094 -0.017 0.000 1.011 259 V CA -0.448 61.843 62.300 -0.016 0.000 0.858 259 V CB 0.381 32.195 31.823 -0.015 0.000 1.104 259 V HN 0.883 nan 8.190 nan 0.000 0.456 260 D N 1.257 121.649 120.400 -0.012 0.000 2.527 260 D HA 0.155 4.796 4.640 0.001 0.000 0.224 260 D C 1.389 177.688 176.300 -0.001 0.000 1.217 260 D CA 0.408 54.404 54.000 -0.007 0.000 0.819 260 D CB 0.721 41.519 40.800 -0.002 0.000 1.061 260 D HN 0.581 nan 8.370 nan 0.000 0.515 261 G N 0.556 109.353 108.800 -0.005 0.000 2.203 261 G HA2 -0.117 3.843 3.960 0.001 0.000 0.263 261 G HA3 -0.117 3.843 3.960 0.001 0.000 0.263 261 G C 1.269 176.168 174.900 -0.002 0.000 1.012 261 G CA 0.788 45.885 45.100 -0.004 0.000 0.749 261 G HN 1.443 nan 8.290 nan 0.000 0.512 262 G N -1.795 107.004 108.800 -0.002 0.000 2.176 262 G HA2 -0.168 3.793 3.960 0.001 0.000 0.253 262 G HA3 -0.168 3.793 3.960 0.001 0.000 0.253 262 G C 1.183 176.084 174.900 0.002 0.000 0.979 262 G CA 1.058 46.157 45.100 -0.002 0.000 0.641 262 G HN 1.578 nan 8.290 nan 0.000 0.530 263 L N 2.208 123.439 121.223 0.013 0.000 2.043 263 L HA -0.016 4.324 4.340 0.001 0.000 0.212 263 L C 2.901 179.788 176.870 0.028 0.000 1.075 263 L CA 3.397 58.254 54.840 0.028 0.000 0.752 263 L CB -0.631 41.463 42.059 0.058 0.000 0.891 263 L HN 0.827 nan 8.230 nan 0.000 0.432 264 S N -1.618 114.098 115.700 0.027 0.000 2.507 264 S HA -0.090 4.380 4.470 0.001 0.000 0.235 264 S C 1.787 176.402 174.600 0.025 0.000 0.988 264 S CA 0.977 59.195 58.200 0.031 0.000 0.944 264 S CB -0.751 62.464 63.200 0.025 0.000 0.762 264 S HN 0.537 nan 8.310 nan 0.000 0.526 265 L N 1.213 122.444 121.223 0.012 0.000 2.509 265 L HA 0.240 4.580 4.340 0.001 0.000 0.222 265 L C 0.054 176.921 176.870 -0.006 0.000 1.123 265 L CA -0.091 54.754 54.840 0.010 0.000 0.856 265 L CB -0.096 41.965 42.059 0.004 0.000 0.985 265 L HN 0.188 nan 8.230 nan 0.000 0.456 266 V N 0.709 120.604 119.914 -0.032 0.000 2.432 266 V HA 0.052 4.173 4.120 0.001 0.000 0.271 266 V C 0.182 176.221 176.094 -0.092 0.000 1.046 266 V CA -0.805 61.425 62.300 -0.117 0.000 0.945 266 V CB 0.244 31.994 31.823 -0.122 0.000 0.992 266 V HN 0.357 nan 8.190 nan 0.000 0.471 267 H N 3.456 122.527 119.070 0.001 0.000 2.671 267 H HA 0.692 5.249 4.556 0.001 0.000 0.372 267 H C 0.469 175.791 175.328 -0.010 0.000 1.227 267 H CA -0.008 56.040 56.048 0.001 0.000 1.426 267 H CB 0.315 30.077 29.762 0.000 0.000 1.480 267 H HN 0.760 nan 8.280 nan 0.000 0.611 268 A N 0.000 122.947 122.820 0.212 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.113 52.037 0.127 0.000 0.836 268 A CB 0.000 19.048 19.000 0.080 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486