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 3bmn_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QKGXXXXXXS 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 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 3 A N 1.271 124.022 122.820 -0.114 0.000 2.401 3 A HA 0.584 4.904 4.320 0.001 0.000 0.259 3 A C -2.238 175.228 177.584 -0.196 0.000 1.103 3 A CA -0.934 50.995 52.037 -0.181 0.000 0.789 3 A CB -0.328 18.558 19.000 -0.189 0.000 1.035 3 A HN 0.328 nan 8.150 nan 0.000 0.491 4 P HA 0.501 nan 4.420 nan 0.000 0.276 4 P C -0.613 176.646 177.300 -0.069 0.000 1.261 4 P CA -0.230 62.760 63.100 -0.184 0.000 0.800 4 P CB 0.979 32.516 31.700 -0.271 0.000 1.066 5 A N -0.057 122.810 122.820 0.078 0.000 2.401 5 A HA 0.769 5.089 4.320 0.001 0.000 0.310 5 A C -1.013 176.694 177.584 0.204 0.000 1.075 5 A CA -0.658 51.439 52.037 0.100 0.000 0.746 5 A CB 1.338 20.373 19.000 0.059 0.000 1.277 5 A HN 0.555 nan 8.150 nan 0.000 0.425 6 A N 1.006 123.908 122.820 0.137 0.000 2.365 6 A HA 0.707 5.028 4.320 0.001 0.000 0.318 6 A C -0.909 176.718 177.584 0.070 0.000 1.091 6 A CA -0.488 51.565 52.037 0.027 0.000 0.763 6 A CB 1.351 20.237 19.000 -0.189 0.000 1.248 6 A HN 1.148 nan 8.150 nan 0.000 0.442 7 V N 2.353 122.295 119.914 0.047 0.000 2.394 7 V HA 0.439 4.560 4.120 0.001 0.000 0.282 7 V C -0.410 175.689 176.094 0.007 0.000 1.031 7 V CA -0.306 62.030 62.300 0.060 0.000 0.881 7 V CB 1.335 33.199 31.823 0.068 0.000 0.982 7 V HN 0.628 nan 8.190 nan 0.000 0.451 8 V N 4.587 124.527 119.914 0.044 0.000 2.448 8 V HA 0.483 4.603 4.120 0.001 0.000 0.295 8 V C 0.364 176.521 176.094 0.106 0.000 1.025 8 V CA -0.524 61.797 62.300 0.035 0.000 0.859 8 V CB 2.250 34.088 31.823 0.025 0.000 0.988 8 V HN 0.998 nan 8.190 nan 0.000 0.431 9 T N 0.794 115.403 114.554 0.092 0.000 2.922 9 T HA 0.571 4.921 4.350 0.001 0.000 0.285 9 T C 0.898 175.766 174.700 0.281 0.000 1.005 9 T CA 0.181 62.411 62.100 0.216 0.000 1.061 9 T CB 1.441 70.298 68.868 -0.018 0.000 1.007 9 T HN 1.837 nan 8.240 nan 0.000 0.502 10 G N 0.737 109.829 108.800 0.486 0.000 2.369 10 G HA2 0.022 3.982 3.960 0.001 0.000 0.286 10 G HA3 0.022 3.982 3.960 0.001 0.000 0.286 10 G C 0.646 175.627 174.900 0.134 0.000 0.938 10 G CA 0.020 45.254 45.100 0.222 0.000 1.271 10 G HN 1.523 nan 8.290 nan 0.000 0.488 11 A N -0.422 122.471 122.820 0.122 0.000 2.348 11 A HA 0.722 5.042 4.320 0.001 0.000 0.224 11 A C 2.269 179.878 177.584 0.042 0.000 1.227 11 A CA 1.201 53.285 52.037 0.077 0.000 0.885 11 A CB 0.071 19.122 19.000 0.085 0.000 0.933 11 A HN 1.713 nan 8.150 nan 0.000 0.506 12 A N 0.611 123.454 122.820 0.037 0.000 2.016 12 A HA 0.169 4.489 4.320 0.001 0.000 0.217 12 A C 1.148 178.723 177.584 -0.015 0.000 1.162 12 A CA 1.274 53.306 52.037 -0.009 0.000 0.662 12 A CB -0.068 18.913 19.000 -0.031 0.000 0.812 12 A HN 0.595 nan 8.150 nan 0.000 0.450 13 K N -2.796 117.607 120.400 0.005 0.000 2.466 13 K HA 0.614 4.934 4.320 0.001 0.000 0.277 13 K C -0.073 176.529 176.600 0.003 0.000 1.039 13 K CA -0.866 55.420 56.287 -0.001 0.000 0.904 13 K CB 1.308 33.806 32.500 -0.003 0.000 1.506 13 K HN 0.112 nan 8.250 nan 0.000 0.441 14 R N -0.397 120.100 120.500 -0.005 0.000 3.682 14 R HA -0.307 4.033 4.340 0.001 0.000 0.519 14 R C 1.621 177.915 176.300 -0.009 0.000 0.241 14 R CA 1.789 57.883 56.100 -0.010 0.000 1.619 14 R CB -1.880 28.411 30.300 -0.015 0.000 0.923 14 R HN 0.659 nan 8.270 nan 0.000 0.598 15 I N 0.888 121.449 120.570 -0.014 0.000 2.315 15 I HA -0.146 4.024 4.170 0.001 0.000 0.248 15 I C 2.613 178.727 176.117 -0.006 0.000 1.117 15 I CA 1.734 63.024 61.300 -0.016 0.000 1.404 15 I CB -0.707 37.276 38.000 -0.028 0.000 1.071 15 I HN 0.751 nan 8.210 nan 0.000 0.419 16 G N 0.809 109.613 108.800 0.006 0.000 2.418 16 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 16 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 16 G C 1.772 176.680 174.900 0.014 0.000 1.158 16 G CA 0.661 45.772 45.100 0.017 0.000 0.771 16 G HN 0.304 nan 8.290 nan 0.000 0.545 17 R N 0.596 121.102 120.500 0.010 0.000 2.081 17 R HA 0.077 4.418 4.340 0.001 0.000 0.235 17 R C 2.781 179.083 176.300 0.003 0.000 1.131 17 R CA 1.525 57.628 56.100 0.004 0.000 0.960 17 R CB -0.443 29.856 30.300 -0.002 0.000 0.856 17 R HN 0.244 nan 8.270 nan 0.000 0.436 18 A N 1.177 123.997 122.820 0.001 0.000 1.902 18 A HA -0.128 4.193 4.320 0.001 0.000 0.217 18 A C 2.163 179.748 177.584 0.003 0.000 1.181 18 A CA 1.470 53.508 52.037 0.002 0.000 0.623 18 A CB -0.486 18.512 19.000 -0.003 0.000 0.818 18 A HN 0.389 nan 8.150 nan 0.000 0.443 19 I N -0.318 120.250 120.570 -0.004 0.000 2.179 19 I HA -0.279 3.891 4.170 0.001 0.000 0.242 19 I C 2.989 179.097 176.117 -0.015 0.000 1.088 19 I CA 1.136 62.426 61.300 -0.015 0.000 1.357 19 I CB -0.358 37.626 38.000 -0.026 0.000 1.051 19 I HN 0.352 nan 8.210 nan 0.000 0.409 20 A N 0.342 123.160 122.820 -0.003 0.000 1.902 20 A HA -0.146 4.175 4.320 0.001 0.000 0.217 20 A C 2.444 180.051 177.584 0.039 0.000 1.181 20 A CA 1.657 53.699 52.037 0.009 0.000 0.623 20 A CB -1.008 18.000 19.000 0.012 0.000 0.818 20 A HN 0.229 nan 8.150 nan 0.000 0.443 21 V N 0.133 120.067 119.914 0.034 0.000 2.332 21 V HA -0.292 3.828 4.120 0.001 0.000 0.248 21 V C 2.501 178.649 176.094 0.090 0.000 1.055 21 V CA 2.454 64.793 62.300 0.065 0.000 1.038 21 V CB -0.587 31.259 31.823 0.038 0.000 0.651 21 V HN 0.541 nan 8.190 nan 0.000 0.450 22 K N -0.743 119.690 120.400 0.055 0.000 2.155 22 K HA 0.006 4.326 4.320 0.001 0.000 0.203 22 K C 2.078 178.719 176.600 0.069 0.000 1.052 22 K CA 0.915 57.233 56.287 0.052 0.000 0.948 22 K CB -0.123 32.396 32.500 0.031 0.000 0.728 22 K HN 0.367 nan 8.250 nan 0.000 0.448 23 L N -0.077 121.177 121.223 0.051 0.000 2.072 23 L HA -0.182 4.159 4.340 0.001 0.000 0.205 23 L C 2.600 179.598 176.870 0.214 0.000 1.079 23 L CA 1.125 56.001 54.840 0.060 0.000 0.752 23 L CB -0.499 41.470 42.059 -0.151 0.000 0.906 23 L HN 0.356 nan 8.230 nan 0.000 0.436 24 H N 0.376 119.486 119.070 0.067 0.000 2.290 24 H HA -0.214 4.342 4.556 0.001 0.000 0.298 24 H C 2.167 177.524 175.328 0.049 0.000 1.087 24 H CA 1.989 58.071 56.048 0.056 0.000 1.291 24 H CB 0.193 29.969 29.762 0.024 0.000 1.369 24 H HN 0.403 nan 8.280 nan 0.000 0.492 25 Q N -0.487 119.345 119.800 0.053 0.000 2.248 25 Q HA -0.111 4.230 4.340 0.001 0.000 0.208 25 Q C 1.765 177.749 176.000 -0.026 0.000 0.984 25 Q CA 1.890 57.683 55.803 -0.016 0.000 0.875 25 Q CB 0.108 28.866 28.738 0.033 0.000 0.910 25 Q HN 0.427 nan 8.270 nan 0.000 0.433 26 T N -1.637 112.938 114.554 0.035 0.000 3.129 26 T HA 0.189 4.539 4.350 0.001 0.000 0.251 26 T C 1.033 175.716 174.700 -0.028 0.000 1.117 26 T CA 0.665 62.793 62.100 0.047 0.000 1.034 26 T CB 0.567 69.529 68.868 0.156 0.000 0.968 26 T HN 0.559 nan 8.240 nan 0.000 0.526 27 G N 0.467 109.218 108.800 -0.082 0.000 2.184 27 G HA2 -0.196 3.765 3.960 0.001 0.000 0.206 27 G HA3 -0.196 3.765 3.960 0.001 0.000 0.206 27 G C -0.131 174.638 174.900 -0.219 0.000 0.995 27 G CA -0.778 44.209 45.100 -0.188 0.000 0.651 27 G HN 0.494 nan 8.290 nan 0.000 0.511 28 Y N 1.349 121.582 120.300 -0.110 0.000 2.346 28 Y HA 0.565 5.115 4.550 0.001 0.000 0.330 28 Y C 1.479 177.312 175.900 -0.112 0.000 1.178 28 Y CA -0.156 57.883 58.100 -0.103 0.000 1.331 28 Y CB 0.576 39.003 38.460 -0.055 0.000 1.253 28 Y HN 0.114 nan 8.280 nan 0.000 0.529 29 R N 1.983 122.404 120.500 -0.132 0.000 2.357 29 R HA 0.515 4.856 4.340 0.001 0.000 0.296 29 R C -0.991 175.139 176.300 -0.283 0.000 1.052 29 R CA -0.783 55.058 56.100 -0.432 0.000 0.988 29 R CB 0.780 30.301 30.300 -1.298 0.000 1.025 29 R HN 0.512 nan 8.270 nan 0.000 0.469 30 V N -0.339 119.525 119.914 -0.084 0.000 2.628 30 V HA 0.570 4.690 4.120 0.001 0.000 0.306 30 V C -0.226 176.060 176.094 0.321 0.000 1.045 30 V CA -0.975 61.394 62.300 0.115 0.000 0.905 30 V CB 2.019 33.886 31.823 0.073 0.000 0.997 30 V HN 0.386 nan 8.190 nan 0.000 0.436 31 V N 5.443 125.536 119.914 0.299 0.000 2.370 31 V HA 0.457 4.578 4.120 0.001 0.000 0.279 31 V C 0.009 176.209 176.094 0.177 0.000 1.029 31 V CA -0.231 62.219 62.300 0.251 0.000 0.870 31 V CB 1.308 33.257 31.823 0.211 0.000 0.984 31 V HN 0.810 nan 8.190 nan 0.000 0.451 32 I N 5.821 126.489 120.570 0.164 0.000 2.282 32 I HA 0.237 4.407 4.170 0.001 0.000 0.290 32 I C 0.607 176.853 176.117 0.214 0.000 1.090 32 I CA -0.091 61.299 61.300 0.150 0.000 1.231 32 I CB 0.053 38.112 38.000 0.098 0.000 1.434 32 I HN 0.667 nan 8.210 nan 0.000 0.487 33 H N 7.661 126.810 119.070 0.131 0.000 2.615 33 H HA 0.272 4.829 4.556 0.001 0.000 0.363 33 H C -1.368 174.088 175.328 0.214 0.000 1.148 33 H CA 0.052 56.174 56.048 0.124 0.000 1.401 33 H CB 1.082 30.876 29.762 0.053 0.000 1.461 33 H HN 0.553 nan 8.280 nan 0.000 0.588 34 Y N 1.642 121.412 120.300 -0.883 0.000 2.670 34 Y HA 0.260 4.810 4.550 0.001 0.000 0.334 34 Y C -0.028 175.558 175.900 -0.524 0.000 1.185 34 Y CA -0.893 56.840 58.100 -0.612 0.000 1.053 34 Y CB 0.971 39.296 38.460 -0.224 0.000 1.298 34 Y HN 0.709 nan 8.280 nan 0.000 0.459 35 H N -0.020 118.906 119.070 -0.241 0.000 2.162 35 H HA 0.291 4.848 4.556 0.001 0.000 0.228 35 H C -0.050 175.305 175.328 0.045 0.000 0.941 35 H CA 0.444 56.396 56.048 -0.161 0.000 1.213 35 H CB 0.645 30.399 29.762 -0.013 0.000 1.318 35 H HN 0.716 nan 8.280 nan 0.000 0.496 36 N N 0.571 119.187 118.700 -0.140 0.000 2.356 36 N HA 0.031 4.772 4.740 0.001 0.000 0.178 36 N C 0.137 175.679 175.510 0.053 0.000 1.075 36 N CA 0.224 53.200 53.050 -0.124 0.000 0.889 36 N CB 0.687 39.064 38.487 -0.183 0.000 0.999 36 N HN 0.051 nan 8.380 nan 0.000 0.464 37 S N 1.242 117.013 115.700 0.118 0.000 3.697 37 S HA 0.302 4.773 4.470 0.001 0.000 0.207 37 S C 1.384 175.820 174.600 -0.274 0.000 1.459 37 S CA -0.369 57.816 58.200 -0.025 0.000 1.122 37 S CB 0.258 63.451 63.200 -0.011 0.000 1.311 37 S HN 0.303 nan 8.310 nan 0.000 0.487 38 A N 1.629 124.264 122.820 -0.310 0.000 1.902 38 A HA -0.135 4.185 4.320 0.001 0.000 0.217 38 A C 2.050 179.382 177.584 -0.420 0.000 1.181 38 A CA 1.266 52.920 52.037 -0.637 0.000 0.623 38 A CB -0.311 18.581 19.000 -0.178 0.000 0.818 38 A HN 0.617 nan 8.150 nan 0.000 0.443 39 E N -0.383 119.682 120.200 -0.224 0.000 2.106 39 E HA -0.079 4.271 4.350 0.001 0.000 0.192 39 E C 2.096 178.600 176.600 -0.160 0.000 0.984 39 E CA 0.851 57.157 56.400 -0.156 0.000 0.806 39 E CB -0.176 29.467 29.700 -0.095 0.000 0.750 39 E HN 0.564 nan 8.360 nan 0.000 0.458 40 A N 0.948 123.668 122.820 -0.168 0.000 1.929 40 A HA 0.038 4.359 4.320 0.001 0.000 0.216 40 A C 2.320 179.805 177.584 -0.165 0.000 1.176 40 A CA 1.316 53.274 52.037 -0.132 0.000 0.628 40 A CB -0.504 18.438 19.000 -0.097 0.000 0.816 40 A HN 0.364 nan 8.150 nan 0.000 0.444 41 A N -0.396 122.254 122.820 -0.284 0.000 1.877 41 A HA -0.036 4.284 4.320 0.001 0.000 0.216 41 A C 2.210 179.667 177.584 -0.212 0.000 1.186 41 A CA 1.915 53.773 52.037 -0.297 0.000 0.620 41 A CB -0.970 17.623 19.000 -0.678 0.000 0.822 41 A HN 0.385 nan 8.150 nan 0.000 0.443 42 V N -0.340 119.428 119.914 -0.243 0.000 2.427 42 V HA -0.176 3.944 4.120 0.001 0.000 0.248 42 V C 2.808 178.847 176.094 -0.093 0.000 1.051 42 V CA 2.179 64.396 62.300 -0.138 0.000 1.048 42 V CB -0.589 31.157 31.823 -0.129 0.000 0.666 42 V HN 0.687 nan 8.190 nan 0.000 0.456 43 S N -0.510 115.131 115.700 -0.098 0.000 2.382 43 S HA -0.151 4.320 4.470 0.001 0.000 0.228 43 S C 2.008 176.572 174.600 -0.060 0.000 1.027 43 S CA 1.443 59.602 58.200 -0.068 0.000 0.991 43 S CB -0.244 62.918 63.200 -0.064 0.000 0.823 43 S HN 0.479 nan 8.310 nan 0.000 0.469 44 L N 0.892 122.074 121.223 -0.070 0.000 2.072 44 L HA 0.043 4.383 4.340 0.001 0.000 0.205 44 L C 2.701 179.530 176.870 -0.069 0.000 1.079 44 L CA 1.636 56.439 54.840 -0.062 0.000 0.752 44 L CB -1.196 40.828 42.059 -0.059 0.000 0.906 44 L HN 0.488 nan 8.230 nan 0.000 0.436 45 A N -0.557 122.227 122.820 -0.060 0.000 2.015 45 A HA -0.212 4.109 4.320 0.001 0.000 0.219 45 A C 1.770 179.327 177.584 -0.046 0.000 1.163 45 A CA 1.671 53.679 52.037 -0.049 0.000 0.646 45 A CB -0.391 18.600 19.000 -0.015 0.000 0.806 45 A HN 0.436 nan 8.150 nan 0.000 0.448 46 D N -0.292 120.085 120.400 -0.039 0.000 2.103 46 D HA -0.099 4.542 4.640 0.001 0.000 0.199 46 D C 1.908 178.194 176.300 -0.024 0.000 0.978 46 D CA 1.236 55.221 54.000 -0.024 0.000 0.829 46 D CB -0.384 40.402 40.800 -0.024 0.000 0.981 46 D HN 0.593 nan 8.370 nan 0.000 0.464 47 E N 0.089 120.270 120.200 -0.033 0.000 2.085 47 E HA -0.131 4.219 4.350 0.001 0.000 0.194 47 E C 2.204 178.787 176.600 -0.029 0.000 0.994 47 E CA 0.614 56.999 56.400 -0.024 0.000 0.801 47 E CB 0.014 29.698 29.700 -0.026 0.000 0.743 47 E HN 0.280 nan 8.360 nan 0.000 0.453 48 L N 0.629 121.792 121.223 -0.100 0.000 2.179 48 L HA -0.075 4.266 4.340 0.001 0.000 0.208 48 L C 1.967 178.796 176.870 -0.069 0.000 1.096 48 L CA 0.533 55.238 54.840 -0.226 0.000 0.779 48 L CB -0.433 41.238 42.059 -0.647 0.000 0.922 48 L HN 0.111 nan 8.230 nan 0.000 0.443 49 N N 0.729 119.410 118.700 -0.032 0.000 2.300 49 N HA -0.096 4.645 4.740 0.001 0.000 0.179 49 N C 1.730 177.270 175.510 0.049 0.000 1.016 49 N CA 0.832 53.904 53.050 0.036 0.000 0.876 49 N CB 0.065 38.573 38.487 0.035 0.000 0.979 49 N HN 0.348 nan 8.380 nan 0.000 0.432 50 K N 0.907 121.326 120.400 0.032 0.000 2.103 50 K HA -0.187 4.134 4.320 0.001 0.000 0.207 50 K C 1.839 178.470 176.600 0.051 0.000 1.048 50 K CA 1.231 57.539 56.287 0.034 0.000 0.930 50 K CB 0.009 32.522 32.500 0.022 0.000 0.716 50 K HN 0.128 nan 8.250 nan 0.000 0.444 51 E N 0.777 121.026 120.200 0.081 0.000 2.107 51 E HA -0.068 4.282 4.350 0.001 0.000 0.191 51 E C -0.153 176.508 176.600 0.100 0.000 0.982 51 E CA 0.973 57.435 56.400 0.102 0.000 0.809 51 E CB 0.398 30.195 29.700 0.163 0.000 0.756 51 E HN 0.017 nan 8.360 nan 0.000 0.459 52 R N 0.500 121.087 120.500 0.144 0.000 2.512 52 R HA 0.231 4.572 4.340 0.001 0.000 0.291 52 R C -1.086 175.282 176.300 0.113 0.000 1.097 52 R CA -0.130 56.033 56.100 0.105 0.000 0.940 52 R CB 1.815 32.166 30.300 0.085 0.000 1.198 52 R HN 0.159 nan 8.270 nan 0.000 0.429 53 S N 1.678 117.422 115.700 0.074 0.000 2.560 53 S HA 0.028 4.499 4.470 0.001 0.000 0.284 53 S C 0.394 175.050 174.600 0.093 0.000 1.327 53 S CA -0.251 57.992 58.200 0.072 0.000 1.055 53 S CB 0.227 63.459 63.200 0.052 0.000 0.868 53 S HN 0.842 nan 8.310 nan 0.000 0.506 54 N N -0.117 118.649 118.700 0.111 0.000 2.758 54 N HA -0.182 4.558 4.740 0.001 0.000 0.248 54 N C 0.388 176.044 175.510 0.243 0.000 1.076 54 N CA 0.762 53.911 53.050 0.165 0.000 0.696 54 N CB -1.965 36.606 38.487 0.141 0.000 0.979 54 N HN 0.967 nan 8.380 nan 0.000 0.550 55 T N -4.787 109.889 114.554 0.203 0.000 2.975 55 T HA 0.570 4.920 4.350 0.001 0.000 0.261 55 T C 0.325 175.099 174.700 0.124 0.000 0.984 55 T CA 0.386 62.556 62.100 0.117 0.000 0.911 55 T CB 0.833 69.833 68.868 0.221 0.000 1.127 55 T HN 0.433 nan 8.240 nan 0.000 0.514 56 A N 0.764 123.705 122.820 0.203 0.000 2.393 56 A HA 0.851 5.172 4.320 0.001 0.000 0.306 56 A C -1.188 176.528 177.584 0.220 0.000 1.050 56 A CA -0.758 51.386 52.037 0.179 0.000 0.724 56 A CB 2.262 21.240 19.000 -0.037 0.000 1.248 56 A HN 0.482 nan 8.150 nan 0.000 0.424 57 V N 2.895 122.944 119.914 0.225 0.000 3.049 57 V HA 0.751 4.872 4.120 0.001 0.000 0.309 57 V C -0.463 175.699 176.094 0.114 0.000 1.148 57 V CA -0.225 62.141 62.300 0.110 0.000 0.990 57 V CB 2.324 34.144 31.823 -0.005 0.000 1.039 57 V HN 1.594 nan 8.190 nan 0.000 0.430 58 V N 2.825 122.802 119.914 0.105 0.000 2.966 58 V HA 0.841 4.961 4.120 0.001 0.000 0.317 58 V C -0.343 175.855 176.094 0.173 0.000 1.070 58 V CA -0.493 61.910 62.300 0.172 0.000 1.008 58 V CB 1.448 33.397 31.823 0.211 0.000 1.070 58 V HN 1.183 nan 8.190 nan 0.000 0.457 59 C N 3.744 123.166 119.300 0.204 0.000 2.789 59 C HA 0.417 4.877 4.460 0.001 0.000 0.367 59 C C -0.576 174.365 174.990 -0.082 0.000 1.062 59 C CA -0.359 58.719 59.018 0.100 0.000 1.297 59 C CB 0.743 28.561 27.740 0.130 0.000 1.794 59 C HN 1.083 nan 8.230 nan 0.000 0.474 60 Q N 3.094 122.717 119.800 -0.295 0.000 2.261 60 Q HA 0.720 5.060 4.340 0.001 0.000 0.252 60 Q C -0.542 175.352 176.000 -0.177 0.000 0.915 60 Q CA 0.280 55.680 55.803 -0.672 0.000 0.915 60 Q CB 1.746 30.108 28.738 -0.627 0.000 1.204 60 Q HN 1.027 nan 8.270 nan 0.000 0.421 61 A N 3.791 126.589 122.820 -0.037 0.000 2.547 61 A HA 0.258 4.579 4.320 0.001 0.000 0.298 61 A C -1.452 176.240 177.584 0.180 0.000 1.062 61 A CA -0.801 51.304 52.037 0.113 0.000 0.748 61 A CB 1.152 20.219 19.000 0.112 0.000 1.288 61 A HN 0.673 nan 8.150 nan 0.000 0.396 62 D N 1.700 122.147 120.400 0.078 0.000 2.348 62 D HA 0.414 5.055 4.640 0.001 0.000 0.253 62 D C 0.370 176.601 176.300 -0.116 0.000 1.161 62 D CA 0.099 54.004 54.000 -0.159 0.000 0.876 62 D CB 0.818 41.581 40.800 -0.062 0.000 1.160 62 D HN 0.399 nan 8.370 nan 0.000 0.459 63 L N 2.723 123.851 121.223 -0.158 0.000 2.857 63 L HA 0.143 4.483 4.340 0.001 0.000 0.249 63 L C 0.769 177.601 176.870 -0.063 0.000 1.172 63 L CA -0.224 54.564 54.840 -0.086 0.000 0.980 63 L CB 0.258 42.267 42.059 -0.083 0.000 1.299 63 L HN 0.292 nan 8.230 nan 0.000 0.535 64 T N 1.276 115.782 114.554 -0.080 0.000 2.939 64 T HA -0.127 4.223 4.350 0.001 0.000 0.312 64 T C 0.505 175.197 174.700 -0.013 0.000 1.064 64 T CA 0.412 62.495 62.100 -0.030 0.000 1.136 64 T CB 0.244 69.098 68.868 -0.023 0.000 1.035 64 T HN 0.303 nan 8.240 nan 0.000 0.538 65 N N 1.323 120.024 118.700 0.002 0.000 2.518 65 N HA 0.250 4.990 4.740 0.001 0.000 0.266 65 N C -0.320 175.195 175.510 0.008 0.000 1.196 65 N CA -0.115 52.939 53.050 0.006 0.000 0.947 65 N CB 0.454 38.946 38.487 0.008 0.000 1.098 65 N HN 0.791 nan 8.380 nan 0.000 0.450 66 S N 2.096 117.801 115.700 0.009 0.000 2.656 66 S HA 0.176 4.646 4.470 0.001 0.000 0.265 66 S C -0.094 174.513 174.600 0.010 0.000 1.132 66 S CA -0.893 57.312 58.200 0.009 0.000 0.819 66 S CB 0.611 63.816 63.200 0.008 0.000 1.119 66 S HN 0.587 nan 8.310 nan 0.000 0.476 67 N N 0.210 118.916 118.700 0.010 0.000 2.512 67 N HA 0.062 4.803 4.740 0.001 0.000 0.183 67 N C 1.297 176.812 175.510 0.009 0.000 1.073 67 N CA 0.849 53.905 53.050 0.010 0.000 0.911 67 N CB -0.305 38.187 38.487 0.008 0.000 0.964 67 N HN 0.463 nan 8.380 nan 0.000 0.447 68 V N 0.626 120.545 119.914 0.007 0.000 3.608 68 V HA 0.031 4.152 4.120 0.001 0.000 0.269 68 V C 1.967 178.063 176.094 0.003 0.000 1.245 68 V CA 0.167 62.469 62.300 0.005 0.000 1.138 68 V CB -0.117 31.709 31.823 0.005 0.000 0.841 68 V HN 0.139 nan 8.190 nan 0.000 0.451 69 L N 1.676 122.902 121.223 0.005 0.000 2.046 69 L HA -0.032 4.309 4.340 0.001 0.000 0.208 69 L C -0.161 176.709 176.870 0.000 0.000 1.077 69 L CA 2.481 57.321 54.840 0.000 0.000 0.747 69 L CB -1.483 40.579 42.059 0.006 0.000 0.896 69 L HN 0.242 nan 8.230 nan 0.000 0.432 70 P HA -0.254 nan 4.420 nan 0.000 0.216 70 P C 1.568 178.860 177.300 -0.013 0.000 1.157 70 P CA 2.345 65.447 63.100 0.003 0.000 0.880 70 P CB -0.240 31.469 31.700 0.014 0.000 0.791 71 A N -0.871 121.944 122.820 -0.009 0.000 1.877 71 A HA -0.188 4.133 4.320 0.001 0.000 0.216 71 A C 2.368 179.944 177.584 -0.014 0.000 1.186 71 A CA 2.276 54.306 52.037 -0.012 0.000 0.620 71 A CB -1.567 17.429 19.000 -0.008 0.000 0.822 71 A HN 0.134 nan 8.150 nan 0.000 0.443 72 S N -0.799 114.893 115.700 -0.012 0.000 2.374 72 S HA -0.234 4.237 4.470 0.001 0.000 0.227 72 S C 1.916 176.500 174.600 -0.027 0.000 1.037 72 S CA 1.576 59.767 58.200 -0.015 0.000 1.024 72 S CB -0.744 62.446 63.200 -0.016 0.000 0.861 72 S HN 0.720 nan 8.310 nan 0.000 0.456 73 C N 1.118 120.397 119.300 -0.036 0.000 2.457 73 C HA 0.018 4.479 4.460 0.001 0.000 0.278 73 C C 2.702 177.675 174.990 -0.029 0.000 1.309 73 C CA 0.439 59.428 59.018 -0.048 0.000 1.735 73 C CB -1.139 26.569 27.740 -0.053 0.000 1.992 73 C HN 0.709 nan 8.230 nan 0.000 0.493 74 E N 1.304 121.487 120.200 -0.028 0.000 2.118 74 E HA -0.284 4.067 4.350 0.001 0.000 0.195 74 E C 2.002 178.596 176.600 -0.009 0.000 0.992 74 E CA 1.711 58.095 56.400 -0.027 0.000 0.804 74 E CB -0.098 29.579 29.700 -0.038 0.000 0.741 74 E HN 0.587 nan 8.360 nan 0.000 0.458 75 E N 0.853 121.050 120.200 -0.005 0.000 2.047 75 E HA -0.149 4.201 4.350 0.001 0.000 0.191 75 E C 1.938 178.555 176.600 0.028 0.000 0.987 75 E CA 1.331 57.735 56.400 0.007 0.000 0.799 75 E CB -0.393 29.309 29.700 0.003 0.000 0.752 75 E HN 0.422 nan 8.360 nan 0.000 0.449 76 I N 0.402 120.986 120.570 0.022 0.000 2.113 76 I HA -0.309 3.862 4.170 0.001 0.000 0.242 76 I C 1.996 178.163 176.117 0.084 0.000 1.064 76 I CA 0.943 62.266 61.300 0.038 0.000 1.320 76 I CB -0.322 37.667 38.000 -0.019 0.000 1.028 76 I HN 0.223 nan 8.210 nan 0.000 0.406 77 I N 0.683 121.312 120.570 0.099 0.000 2.226 77 I HA -0.268 3.902 4.170 0.001 0.000 0.245 77 I C 2.210 178.486 176.117 0.266 0.000 1.100 77 I CA 1.565 62.987 61.300 0.203 0.000 1.374 77 I CB -1.760 36.361 38.000 0.201 0.000 1.057 77 I HN 0.316 nan 8.210 nan 0.000 0.413 78 N N 1.011 119.795 118.700 0.139 0.000 2.149 78 N HA -0.163 4.577 4.740 0.001 0.000 0.188 78 N C 2.070 177.663 175.510 0.138 0.000 1.019 78 N CA 1.737 54.857 53.050 0.118 0.000 0.857 78 N CB -0.495 38.003 38.487 0.019 0.000 0.997 78 N HN 0.477 nan 8.380 nan 0.000 0.426 79 S N -0.563 115.190 115.700 0.088 0.000 2.399 79 S HA -0.146 4.325 4.470 0.001 0.000 0.231 79 S C 2.409 177.005 174.600 -0.007 0.000 1.022 79 S CA 0.997 59.216 58.200 0.032 0.000 0.983 79 S CB -0.938 62.279 63.200 0.029 0.000 0.803 79 S HN 0.480 nan 8.310 nan 0.000 0.480 80 C N 0.457 119.806 119.300 0.081 0.000 2.466 80 C HA 0.175 4.635 4.460 0.001 0.000 0.278 80 C C 2.269 177.251 174.990 -0.013 0.000 1.288 80 C CA 0.466 59.515 59.018 0.052 0.000 1.722 80 C CB -1.798 26.022 27.740 0.133 0.000 2.017 80 C HN 0.614 nan 8.230 nan 0.000 0.488 81 F N 0.882 120.845 119.950 0.022 0.000 2.234 81 F HA 0.004 4.531 4.527 0.000 0.000 0.299 81 F C 2.679 178.461 175.800 -0.030 0.000 1.087 81 F CA 1.590 59.599 58.000 0.015 0.000 1.340 81 F CB -0.532 38.470 39.000 0.003 0.000 1.031 81 F HN 0.155 nan 8.300 nan 0.000 0.500 82 R N -0.133 120.431 120.500 0.106 0.000 2.066 82 R HA -0.088 4.252 4.340 0.001 0.000 0.232 82 R C 2.419 178.665 176.300 -0.090 0.000 1.131 82 R CA 1.241 57.349 56.100 0.013 0.000 0.955 82 R CB -0.539 29.755 30.300 -0.011 0.000 0.851 82 R HN 0.258 nan 8.270 nan 0.000 0.432 83 A N -0.229 122.430 122.820 -0.268 0.000 1.872 83 A HA -0.088 4.233 4.320 0.001 0.000 0.214 83 A C 1.307 178.629 177.584 -0.436 0.000 1.187 83 A CA 1.193 52.900 52.037 -0.549 0.000 0.614 83 A CB -0.143 18.155 19.000 -1.170 0.000 0.826 83 A HN 0.317 nan 8.150 nan 0.000 0.442 84 F N -1.812 118.141 119.950 0.004 0.000 2.706 84 F HA 0.413 4.940 4.527 0.001 0.000 0.313 84 F C 1.758 177.529 175.800 -0.049 0.000 1.096 84 F CA -0.222 57.765 58.000 -0.023 0.000 1.219 84 F CB -0.057 38.922 39.000 -0.035 0.000 1.051 84 F HN 0.359 nan 8.300 nan 0.000 0.568 85 G N 1.530 110.381 108.800 0.085 0.000 2.184 85 G HA2 -0.304 3.656 3.960 0.001 0.000 0.264 85 G HA3 -0.304 3.656 3.960 0.001 0.000 0.264 85 G C 0.396 175.281 174.900 -0.025 0.000 0.975 85 G CA 0.448 45.595 45.100 0.078 0.000 0.642 85 G HN 0.580 nan 8.290 nan 0.000 0.536 86 R N -2.306 118.019 120.500 -0.292 0.000 2.712 86 R HA 0.659 4.999 4.340 0.001 0.000 0.272 86 R C -1.629 174.178 176.300 -0.821 0.000 1.032 86 R CA -0.437 55.319 56.100 -0.574 0.000 0.874 86 R CB 0.856 31.046 30.300 -0.183 0.000 1.256 86 R HN 0.642 nan 8.270 nan 0.000 0.468 87 C N 1.678 120.505 119.300 -0.787 0.000 2.522 87 C HA 0.429 4.889 4.460 0.001 0.000 0.344 87 C C -0.019 175.009 174.990 0.064 0.000 1.104 87 C CA -0.373 58.479 59.018 -0.277 0.000 1.317 87 C CB 0.780 28.426 27.740 -0.156 0.000 1.896 87 C HN 0.950 nan 8.230 nan 0.000 0.443 88 D N 2.222 122.736 120.400 0.191 0.000 2.379 88 D HA 0.150 4.791 4.640 0.001 0.000 0.218 88 D C 0.180 176.711 176.300 0.385 0.000 1.006 88 D CA 0.857 55.017 54.000 0.266 0.000 0.893 88 D CB 0.994 41.926 40.800 0.220 0.000 1.019 88 D HN 0.373 nan 8.370 nan 0.000 0.503 89 V N 1.428 121.489 119.914 0.244 0.000 2.925 89 V HA 0.383 4.504 4.120 0.001 0.000 0.311 89 V C -1.224 174.769 176.094 -0.169 0.000 1.104 89 V CA -0.904 61.384 62.300 -0.020 0.000 0.954 89 V CB 3.082 34.813 31.823 -0.153 0.000 1.022 89 V HN -0.035 nan 8.190 nan 0.000 0.427 90 L N 4.776 125.749 121.223 -0.416 0.000 2.406 90 L HA 0.764 5.105 4.340 0.001 0.000 0.272 90 L C -1.027 175.682 176.870 -0.268 0.000 0.980 90 L CA -0.135 54.480 54.840 -0.376 0.000 0.831 90 L CB 1.976 43.647 42.059 -0.647 0.000 1.253 90 L HN 0.418 nan 8.230 nan 0.000 0.406 91 V N 5.092 124.905 119.914 -0.168 0.000 2.334 91 V HA 0.452 4.572 4.120 0.001 0.000 0.281 91 V C -0.207 175.833 176.094 -0.090 0.000 1.016 91 V CA -0.670 61.556 62.300 -0.122 0.000 0.832 91 V CB 1.199 32.965 31.823 -0.096 0.000 0.999 91 V HN 0.710 nan 8.190 nan 0.000 0.439 92 N N 4.067 122.713 118.700 -0.090 0.000 2.555 92 N HA 0.126 4.866 4.740 0.001 0.000 0.244 92 N C 0.697 176.186 175.510 -0.036 0.000 1.114 92 N CA 0.115 53.125 53.050 -0.067 0.000 0.963 92 N CB 0.875 39.319 38.487 -0.072 0.000 1.276 92 N HN 0.777 nan 8.380 nan 0.000 0.510 93 N N 1.196 119.890 118.700 -0.010 0.000 2.460 93 N HA 0.077 4.817 4.740 0.001 0.000 0.193 93 N C 0.203 175.739 175.510 0.044 0.000 1.080 93 N CA -0.184 52.874 53.050 0.012 0.000 0.869 93 N CB 0.327 38.825 38.487 0.018 0.000 1.201 93 N HN 0.376 nan 8.380 nan 0.000 0.457 94 A N 0.247 123.110 122.820 0.072 0.000 2.540 94 A HA 0.431 4.752 4.320 0.001 0.000 0.239 94 A C -0.017 177.621 177.584 0.090 0.000 1.061 94 A CA 0.336 52.441 52.037 0.112 0.000 0.758 94 A CB -0.015 19.091 19.000 0.176 0.000 0.991 94 A HN 0.278 nan 8.150 nan 0.000 0.502 95 S N 0.796 116.569 115.700 0.123 0.000 2.584 95 S HA 0.568 5.038 4.470 0.001 0.000 0.280 95 S C -0.538 174.190 174.600 0.213 0.000 1.162 95 S CA 0.040 58.332 58.200 0.154 0.000 0.951 95 S CB 0.734 64.033 63.200 0.164 0.000 1.108 95 S HN 2.015 nan 8.310 nan 0.000 0.464 96 A N 3.453 126.406 122.820 0.222 0.000 2.354 96 A HA 0.819 5.140 4.320 0.001 0.000 0.269 96 A C -0.740 177.050 177.584 0.345 0.000 1.109 96 A CA -0.341 51.858 52.037 0.269 0.000 0.800 96 A CB 0.169 19.302 19.000 0.221 0.000 1.045 96 A HN 1.447 nan 8.150 nan 0.000 0.489 97 F N 3.336 123.356 119.950 0.117 0.000 2.787 97 F HA 0.585 5.112 4.527 -0.000 0.000 0.340 97 F C -1.499 174.378 175.800 0.129 0.000 1.232 97 F CA -0.634 57.356 58.000 -0.017 0.000 1.051 97 F CB 1.020 39.923 39.000 -0.161 0.000 1.330 97 F HN 0.750 nan 8.300 nan 0.000 0.522 98 Y N 3.612 123.680 120.300 -0.387 0.000 2.641 98 Y HA 0.757 5.308 4.550 0.001 0.000 0.333 98 Y C -3.274 172.116 175.900 -0.849 0.000 1.174 98 Y CA -3.023 54.790 58.100 -0.478 0.000 1.057 98 Y CB 0.556 38.882 38.460 -0.223 0.000 1.322 98 Y HN 0.274 nan 8.280 nan 0.000 0.457 99 P HA 0.224 nan 4.420 nan 0.000 0.275 99 P C -0.272 176.759 177.300 -0.449 0.000 1.228 99 P CA -0.114 62.264 63.100 -1.202 0.000 0.786 99 P CB 1.077 32.260 31.700 -0.861 0.000 0.927 100 T N -0.899 113.428 114.554 -0.379 0.000 3.317 100 T HA 0.417 4.768 4.350 0.001 0.000 0.361 100 T C -2.754 171.878 174.700 -0.112 0.000 1.499 100 T CA -2.385 59.622 62.100 -0.155 0.000 1.529 100 T CB -0.188 68.611 68.868 -0.114 0.000 0.997 100 T HN 0.080 nan 8.240 nan 0.000 0.624 101 P HA 0.203 nan 4.420 nan 0.000 0.266 101 P C 0.955 178.237 177.300 -0.031 0.000 1.195 101 P CA -0.440 62.627 63.100 -0.056 0.000 0.768 101 P CB 0.791 32.463 31.700 -0.048 0.000 0.838 102 L N 1.834 123.047 121.223 -0.016 0.000 2.291 102 L HA -0.004 4.336 4.340 0.001 0.000 0.214 102 L C 1.457 178.322 176.870 -0.007 0.000 1.120 102 L CA 1.014 55.849 54.840 -0.009 0.000 0.799 102 L CB -0.165 41.894 42.059 -0.001 0.000 0.925 102 L HN 0.277 nan 8.230 nan 0.000 0.446 103 V N -2.504 117.405 119.914 -0.008 0.000 5.619 103 V HA 0.210 4.330 4.120 0.001 0.000 0.302 103 V C -0.530 175.559 176.094 -0.008 0.000 1.590 103 V CA -0.630 61.666 62.300 -0.006 0.000 0.752 103 V CB 1.485 33.307 31.823 -0.002 0.000 1.366 103 V HN -0.038 nan 8.190 nan 0.000 0.428 114 K N 1.828 122.192 120.400 -0.061 0.000 2.295 114 K HA 0.484 4.804 4.320 0.001 0.000 0.270 114 K C 0.911 177.508 176.600 -0.006 0.000 1.011 114 K CA 0.172 56.437 56.287 -0.037 0.000 0.953 114 K CB 0.878 33.348 32.500 -0.050 0.000 0.956 114 K HN 0.239 nan 8.250 nan 0.000 0.477 115 T N -2.020 112.537 114.554 0.005 0.000 2.882 115 T HA 0.082 4.432 4.350 0.001 0.000 0.287 115 T C 1.375 176.090 174.700 0.025 0.000 1.014 115 T CA -0.959 61.148 62.100 0.011 0.000 1.049 115 T CB 0.973 69.847 68.868 0.010 0.000 1.001 115 T HN 0.199 nan 8.240 nan 0.000 0.525 116 V N 1.115 121.041 119.914 0.020 0.000 2.490 116 V HA -0.110 4.011 4.120 0.001 0.000 0.250 116 V C 2.830 178.939 176.094 0.026 0.000 1.061 116 V CA 2.002 64.316 62.300 0.023 0.000 1.064 116 V CB -1.070 30.760 31.823 0.011 0.000 0.670 116 V HN 1.041 nan 8.190 nan 0.000 0.461 117 E N 0.272 120.484 120.200 0.020 0.000 2.118 117 E HA -0.222 4.129 4.350 0.001 0.000 0.195 117 E C 2.198 178.817 176.600 0.031 0.000 0.992 117 E CA 1.918 58.330 56.400 0.020 0.000 0.804 117 E CB -0.005 29.703 29.700 0.014 0.000 0.741 117 E HN 0.642 nan 8.360 nan 0.000 0.458 118 T N 0.710 115.289 114.554 0.040 0.000 2.851 118 T HA -0.090 4.260 4.350 0.001 0.000 0.262 118 T C 1.835 176.595 174.700 0.101 0.000 1.043 118 T CA 0.932 63.067 62.100 0.059 0.000 1.140 118 T CB -0.102 68.796 68.868 0.050 0.000 0.872 118 T HN 0.229 nan 8.240 nan 0.000 0.446 119 Q N 0.523 120.392 119.800 0.116 0.000 2.061 119 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 119 Q C 2.541 178.583 176.000 0.069 0.000 0.984 119 Q CA 1.366 57.266 55.803 0.162 0.000 0.846 119 Q CB -0.562 28.257 28.738 0.136 0.000 0.902 119 Q HN 0.320 nan 8.270 nan 0.000 0.421 120 V N 1.038 120.976 119.914 0.039 0.000 2.255 120 V HA -0.321 3.799 4.120 0.001 0.000 0.247 120 V C 2.294 178.400 176.094 0.020 0.000 1.051 120 V CA 1.994 64.304 62.300 0.016 0.000 1.018 120 V CB -1.108 30.720 31.823 0.009 0.000 0.641 120 V HN 0.453 nan 8.190 nan 0.000 0.445 121 A N -0.599 122.240 122.820 0.031 0.000 1.902 121 A HA -0.247 4.073 4.320 0.001 0.000 0.217 121 A C 2.170 179.775 177.584 0.035 0.000 1.181 121 A CA 1.986 54.039 52.037 0.027 0.000 0.623 121 A CB -0.470 18.546 19.000 0.027 0.000 0.818 121 A HN 0.656 nan 8.150 nan 0.000 0.443 122 E N -0.371 119.869 120.200 0.066 0.000 2.047 122 E HA -0.097 4.254 4.350 0.001 0.000 0.191 122 E C 1.983 178.614 176.600 0.053 0.000 0.987 122 E CA 1.162 57.613 56.400 0.085 0.000 0.799 122 E CB -0.229 29.589 29.700 0.197 0.000 0.752 122 E HN 0.601 nan 8.360 nan 0.000 0.449 123 L N 0.684 121.912 121.223 0.010 0.000 2.072 123 L HA -0.119 4.221 4.340 0.001 0.000 0.205 123 L C 2.276 179.144 176.870 -0.003 0.000 1.079 123 L CA 0.457 55.285 54.840 -0.019 0.000 0.752 123 L CB -0.136 41.868 42.059 -0.091 0.000 0.906 123 L HN 0.192 nan 8.230 nan 0.000 0.436 124 I N -0.305 120.261 120.570 -0.007 0.000 2.406 124 I HA -0.072 4.098 4.170 0.001 0.000 0.249 124 I C 2.599 178.714 176.117 -0.005 0.000 1.122 124 I CA 1.289 62.581 61.300 -0.013 0.000 1.431 124 I CB -1.883 36.107 38.000 -0.016 0.000 1.087 124 I HN 0.204 nan 8.210 nan 0.000 0.424 125 G N 1.725 110.528 108.800 0.005 0.000 2.511 125 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 125 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 125 G C 1.727 176.631 174.900 0.006 0.000 1.218 125 G CA 2.012 47.116 45.100 0.007 0.000 0.788 125 G HN 0.456 nan 8.290 nan 0.000 0.560 126 T N -1.149 113.412 114.554 0.011 0.000 2.821 126 T HA -0.048 4.303 4.350 0.001 0.000 0.267 126 T C 2.026 176.734 174.700 0.014 0.000 1.046 126 T CA 1.339 63.448 62.100 0.016 0.000 1.139 126 T CB -0.172 68.727 68.868 0.051 0.000 0.871 126 T HN 0.186 nan 8.240 nan 0.000 0.454 127 N N 0.938 119.642 118.700 0.007 0.000 2.424 127 N HA 0.341 5.081 4.740 0.001 0.000 0.178 127 N C 1.528 177.021 175.510 -0.029 0.000 1.060 127 N CA 0.968 54.005 53.050 -0.022 0.000 0.901 127 N CB 0.450 38.896 38.487 -0.069 0.000 0.979 127 N HN 0.637 nan 8.380 nan 0.000 0.451 128 A N -0.297 122.517 122.820 -0.010 0.000 1.690 128 A HA 0.309 4.629 4.320 0.001 0.000 0.213 128 A C 1.799 179.412 177.584 0.049 0.000 1.785 128 A CA -0.185 51.854 52.037 0.004 0.000 1.230 128 A CB -0.076 18.913 19.000 -0.018 0.000 1.175 128 A HN 0.004 nan 8.150 nan 0.000 0.468 129 I N 0.733 121.328 120.570 0.041 0.000 2.286 129 I HA -0.125 4.046 4.170 0.001 0.000 0.245 129 I C 2.898 179.085 176.117 0.117 0.000 1.104 129 I CA 1.126 62.478 61.300 0.087 0.000 1.397 129 I CB -0.246 37.780 38.000 0.044 0.000 1.072 129 I HN 0.349 nan 8.210 nan 0.000 0.417 130 A N 1.544 124.392 122.820 0.047 0.000 1.865 130 A HA -0.123 4.197 4.320 0.001 0.000 0.217 130 A C 0.073 177.660 177.584 0.005 0.000 1.191 130 A CA 1.790 53.833 52.037 0.010 0.000 0.623 130 A CB -2.003 16.977 19.000 -0.033 0.000 0.826 130 A HN 0.240 nan 8.150 nan 0.000 0.444 131 P HA -0.203 nan 4.420 nan 0.000 0.217 131 P C 1.450 178.772 177.300 0.036 0.000 1.151 131 P CA 1.367 64.468 63.100 0.002 0.000 0.849 131 P CB -0.169 31.535 31.700 0.007 0.000 0.787 132 F N -0.156 119.772 119.950 -0.037 0.000 2.134 132 F HA -0.170 4.358 4.527 0.002 0.000 0.299 132 F C 1.758 177.547 175.800 -0.019 0.000 1.097 132 F CA 1.437 59.422 58.000 -0.025 0.000 1.264 132 F CB -0.850 38.137 39.000 -0.021 0.000 1.001 132 F HN -0.251 nan 8.300 nan 0.000 0.479 133 L N 0.314 121.457 121.223 -0.133 0.000 2.072 133 L HA -0.131 4.209 4.340 0.001 0.000 0.205 133 L C 2.456 179.214 176.870 -0.186 0.000 1.079 133 L CA 1.410 56.122 54.840 -0.213 0.000 0.752 133 L CB -1.624 40.421 42.059 -0.023 0.000 0.906 133 L HN 0.247 nan 8.230 nan 0.000 0.436 134 L N -0.886 120.269 121.223 -0.113 0.000 2.043 134 L HA -0.280 4.060 4.340 0.001 0.000 0.212 134 L C 2.397 179.229 176.870 -0.063 0.000 1.075 134 L CA 1.740 56.532 54.840 -0.079 0.000 0.752 134 L CB -0.963 41.044 42.059 -0.085 0.000 0.891 134 L HN 0.266 nan 8.230 nan 0.000 0.432 135 T N -0.856 113.625 114.554 -0.122 0.000 2.821 135 T HA -0.216 4.135 4.350 0.001 0.000 0.267 135 T C 1.832 176.473 174.700 -0.098 0.000 1.046 135 T CA 1.345 63.391 62.100 -0.089 0.000 1.139 135 T CB -0.116 68.679 68.868 -0.121 0.000 0.871 135 T HN 0.259 nan 8.240 nan 0.000 0.454 136 M N 0.656 120.086 119.600 -0.283 0.000 2.099 136 M HA -0.089 4.391 4.480 0.001 0.000 0.262 136 M C 2.404 178.611 176.300 -0.154 0.000 1.067 136 M CA 1.294 56.420 55.300 -0.290 0.000 1.124 136 M CB -0.075 32.238 32.600 -0.477 0.000 1.353 136 M HN 0.126 nan 8.290 nan 0.000 0.410 137 S N 0.281 115.916 115.700 -0.109 0.000 2.355 137 S HA -0.143 4.328 4.470 0.001 0.000 0.222 137 S C 1.506 176.110 174.600 0.007 0.000 1.031 137 S CA 1.261 59.425 58.200 -0.060 0.000 0.993 137 S CB -0.564 62.613 63.200 -0.038 0.000 0.859 137 S HN 0.535 nan 8.310 nan 0.000 0.453 138 F N 2.622 122.533 119.950 -0.065 0.000 2.063 138 F HA -0.296 4.232 4.527 0.001 0.000 0.298 138 F C 2.346 178.124 175.800 -0.036 0.000 1.109 138 F CA 1.477 59.475 58.000 -0.004 0.000 1.212 138 F CB -0.805 38.186 39.000 -0.015 0.000 0.973 138 F HN 0.190 nan 8.300 nan 0.000 0.480 139 A N -0.660 122.149 122.820 -0.019 0.000 1.929 139 A HA -0.178 4.143 4.320 0.001 0.000 0.216 139 A C 2.114 179.539 177.584 -0.266 0.000 1.176 139 A CA 1.516 53.444 52.037 -0.182 0.000 0.628 139 A CB -0.784 18.119 19.000 -0.162 0.000 0.816 139 A HN 0.601 nan 8.150 nan 0.000 0.444 140 Q N -0.635 119.038 119.800 -0.212 0.000 2.119 140 Q HA -0.083 4.258 4.340 0.001 0.000 0.201 140 Q C 2.028 177.894 176.000 -0.222 0.000 0.972 140 Q CA 1.075 56.754 55.803 -0.207 0.000 0.847 140 Q CB -0.111 28.527 28.738 -0.167 0.000 0.903 140 Q HN 0.524 nan 8.270 nan 0.000 0.433 141 R N 0.366 120.711 120.500 -0.259 0.000 2.316 141 R HA 0.005 4.345 4.340 0.001 0.000 0.202 141 R C 0.388 176.544 176.300 -0.240 0.000 1.029 141 R CA 0.408 56.291 56.100 -0.363 0.000 1.018 141 R CB 0.151 30.073 30.300 -0.630 0.000 0.888 141 R HN 0.299 nan 8.270 nan 0.000 0.471 142 Q N 1.002 120.681 119.800 -0.202 0.000 2.249 142 Q HA 0.217 4.558 4.340 0.001 0.000 0.226 142 Q C 0.088 176.040 176.000 -0.080 0.000 0.983 142 Q CA -0.236 55.489 55.803 -0.130 0.000 0.930 142 Q CB 0.821 29.434 28.738 -0.209 0.000 1.193 142 Q HN -0.197 nan 8.270 nan 0.000 0.508 143 K N 0.176 120.563 120.400 -0.021 0.000 2.098 143 K HA 0.716 5.036 4.320 0.001 0.000 0.261 143 K C 0.083 176.708 176.600 0.042 0.000 0.987 143 K CA -0.366 55.925 56.287 0.006 0.000 0.916 143 K CB 1.241 33.753 32.500 0.020 0.000 1.039 143 K HN 0.790 nan 8.250 nan 0.000 0.455 152 S N 1.136 116.851 115.700 0.025 0.000 2.800 152 S HA 0.601 5.071 4.470 0.001 0.000 0.293 152 S C -2.089 172.535 174.600 0.040 0.000 1.209 152 S CA -0.412 57.804 58.200 0.027 0.000 0.884 152 S CB 1.210 64.428 63.200 0.030 0.000 1.244 152 S HN 0.122 nan 8.310 nan 0.000 0.540 153 N N 1.851 120.581 118.700 0.051 0.000 3.044 153 N HA 0.395 5.135 4.740 0.001 0.000 0.254 153 N C -1.271 174.302 175.510 0.104 0.000 1.253 153 N CA -0.243 52.844 53.050 0.063 0.000 0.944 153 N CB -0.500 38.018 38.487 0.052 0.000 1.217 153 N HN 0.502 nan 8.380 nan 0.000 0.498 154 L N 1.373 122.668 121.223 0.120 0.000 2.319 154 L HA 0.458 4.799 4.340 0.001 0.000 0.280 154 L C 0.536 177.520 176.870 0.189 0.000 1.099 154 L CA -0.435 54.528 54.840 0.205 0.000 0.828 154 L CB 0.774 42.958 42.059 0.207 0.000 1.150 154 L HN 0.461 nan 8.230 nan 0.000 0.442 155 S N 3.645 119.446 115.700 0.168 0.000 2.607 155 S HA 0.760 5.231 4.470 0.001 0.000 0.273 155 S C -0.954 173.575 174.600 -0.118 0.000 1.148 155 S CA -0.911 57.315 58.200 0.044 0.000 0.833 155 S CB 1.826 65.023 63.200 -0.005 0.000 1.130 155 S HN 0.416 nan 8.310 nan 0.000 0.470 156 I N 1.386 121.862 120.570 -0.158 0.000 2.569 156 I HA 0.633 4.804 4.170 0.001 0.000 0.296 156 I C -1.135 174.889 176.117 -0.154 0.000 1.028 156 I CA -1.207 59.938 61.300 -0.259 0.000 1.082 156 I CB 2.175 40.011 38.000 -0.273 0.000 1.264 156 I HN 0.481 nan 8.210 nan 0.000 0.429 157 V N 4.665 124.487 119.914 -0.154 0.000 2.531 157 V HA 0.407 4.527 4.120 0.001 0.000 0.301 157 V C -0.564 175.475 176.094 -0.092 0.000 1.034 157 V CA -0.813 61.426 62.300 -0.101 0.000 0.865 157 V CB 1.889 33.659 31.823 -0.088 0.000 0.995 157 V HN 0.648 nan 8.190 nan 0.000 0.424 158 N N 4.291 122.950 118.700 -0.068 0.000 2.400 158 N HA 0.445 5.185 4.740 0.001 0.000 0.288 158 N C -0.940 174.542 175.510 -0.048 0.000 1.024 158 N CA -0.602 52.413 53.050 -0.058 0.000 0.894 158 N CB 2.337 40.793 38.487 -0.051 0.000 1.173 158 N HN 0.416 nan 8.380 nan 0.000 0.487 159 L N 2.510 123.707 121.223 -0.043 0.000 2.312 159 L HA 0.241 4.582 4.340 0.001 0.000 0.287 159 L C 0.703 177.547 176.870 -0.044 0.000 1.091 159 L CA -0.065 54.753 54.840 -0.037 0.000 0.846 159 L CB -0.469 41.574 42.059 -0.027 0.000 1.219 159 L HN 0.559 nan 8.230 nan 0.000 0.439 160 C N 2.341 121.610 119.300 -0.052 0.000 1.860 160 C HA 0.493 4.953 4.460 0.001 0.000 0.305 160 C C 0.550 175.501 174.990 -0.065 0.000 2.992 160 C CA -0.432 58.542 59.018 -0.073 0.000 1.874 160 C CB 1.253 28.946 27.740 -0.078 0.000 2.420 160 C HN 0.763 nan 8.230 nan 0.000 0.313 161 D N -1.367 118.989 120.400 -0.075 0.000 2.591 161 D HA 0.346 4.986 4.640 0.001 0.000 0.222 161 D C 0.254 176.523 176.300 -0.051 0.000 1.360 161 D CA -0.011 53.961 54.000 -0.046 0.000 0.967 161 D CB 1.397 42.192 40.800 -0.008 0.000 1.456 161 D HN 0.532 nan 8.370 nan 0.000 0.588 162 A N 3.964 126.761 122.820 -0.037 0.000 2.093 162 A HA -0.164 4.156 4.320 0.001 0.000 0.222 162 A C 1.571 179.151 177.584 -0.008 0.000 1.162 162 A CA 1.153 53.175 52.037 -0.025 0.000 0.655 162 A CB -0.232 18.760 19.000 -0.015 0.000 0.805 162 A HN 0.576 nan 8.150 nan 0.000 0.461 163 M N -0.678 118.927 119.600 0.008 0.000 2.551 163 M HA 0.160 4.641 4.480 0.001 0.000 0.252 163 M C 1.481 177.816 176.300 0.059 0.000 1.219 163 M CA 0.103 55.430 55.300 0.046 0.000 0.978 163 M CB -0.292 32.350 32.600 0.070 0.000 1.533 163 M HN 0.222 nan 8.290 nan 0.000 0.474 164 V N 1.050 120.962 119.914 -0.003 0.000 2.626 164 V HA -0.183 3.937 4.120 0.001 0.000 0.252 164 V C 1.223 177.409 176.094 0.154 0.000 1.067 164 V CA 1.817 64.105 62.300 -0.020 0.000 1.081 164 V CB -0.087 31.536 31.823 -0.333 0.000 0.686 164 V HN 0.358 nan 8.190 nan 0.000 0.468 165 D N -0.478 119.986 120.400 0.108 0.000 2.339 165 D HA 0.080 4.720 4.640 0.001 0.000 0.217 165 D C 0.686 177.060 176.300 0.123 0.000 1.050 165 D CA 0.350 54.442 54.000 0.153 0.000 0.856 165 D CB 0.306 41.169 40.800 0.104 0.000 0.922 165 D HN 0.535 nan 8.370 nan 0.000 0.518 166 Q N 0.920 120.789 119.800 0.116 0.000 3.230 166 Q HA 0.220 4.561 4.340 0.001 0.000 0.303 166 Q C -2.478 173.601 176.000 0.131 0.000 0.884 166 Q CA -1.199 54.671 55.803 0.111 0.000 0.859 166 Q CB 2.290 31.085 28.738 0.096 0.000 1.432 166 Q HN 0.084 nan 8.270 nan 0.000 0.403 167 P HA 0.185 nan 4.420 nan 0.000 0.278 167 P C -0.203 177.198 177.300 0.168 0.000 1.258 167 P CA -0.467 62.736 63.100 0.171 0.000 0.811 167 P CB 1.118 32.940 31.700 0.202 0.000 1.063 168 C N 1.420 120.806 119.300 0.142 0.000 2.676 168 C HA 0.182 4.643 4.460 0.001 0.000 0.416 168 C C 1.196 176.353 174.990 0.279 0.000 1.299 168 C CA -0.139 58.963 59.018 0.139 0.000 2.048 168 C CB -0.991 26.633 27.740 -0.194 0.000 2.713 168 C HN 0.593 nan 8.230 nan 0.000 0.624 169 M N 3.784 123.550 119.600 0.277 0.000 2.246 169 M HA 0.411 4.891 4.480 0.001 0.000 0.350 169 M C 0.811 177.297 176.300 0.310 0.000 1.406 169 M CA 1.263 56.709 55.300 0.242 0.000 1.089 169 M CB -0.298 32.403 32.600 0.168 0.000 1.782 169 M HN 1.099 nan 8.290 nan 0.000 0.457 170 A N 4.216 127.152 122.820 0.193 0.000 3.031 170 A HA -0.194 4.127 4.320 0.001 0.000 0.244 170 A C -0.023 177.514 177.584 -0.078 0.000 1.341 170 A CA 0.969 53.033 52.037 0.045 0.000 0.943 170 A CB -2.682 16.295 19.000 -0.039 0.000 1.122 170 A HN 0.775 nan 8.150 nan 0.000 0.760 171 F N 0.934 120.895 119.950 0.018 0.000 2.928 171 F HA 0.262 4.789 4.527 -0.000 0.000 0.337 171 F C 1.781 177.631 175.800 0.083 0.000 1.259 171 F CA 0.522 58.530 58.000 0.014 0.000 1.267 171 F CB 0.354 39.366 39.000 0.019 0.000 0.986 171 F HN 0.386 nan 8.300 nan 0.000 0.507 172 S N -0.651 115.131 115.700 0.136 0.000 2.368 172 S HA -0.187 4.284 4.470 0.001 0.000 0.225 172 S C 1.961 176.611 174.600 0.084 0.000 1.030 172 S CA 1.069 59.331 58.200 0.103 0.000 0.999 172 S CB -0.476 62.752 63.200 0.048 0.000 0.844 172 S HN 0.489 nan 8.310 nan 0.000 0.459 173 L N -0.286 120.963 121.223 0.044 0.000 2.027 173 L HA -0.041 4.299 4.340 0.001 0.000 0.206 173 L C 2.658 179.566 176.870 0.062 0.000 1.074 173 L CA 1.858 56.710 54.840 0.020 0.000 0.745 173 L CB -0.718 41.323 42.059 -0.031 0.000 0.898 173 L HN 0.336 nan 8.230 nan 0.000 0.433 174 Y N 1.196 121.495 120.300 -0.002 0.000 2.081 174 Y HA -0.363 4.187 4.550 0.000 0.000 0.280 174 Y C 2.481 178.450 175.900 0.115 0.000 1.163 174 Y CA 2.220 60.364 58.100 0.073 0.000 1.135 174 Y CB -0.349 38.225 38.460 0.191 0.000 0.970 174 Y HN 0.192 nan 8.280 nan 0.000 0.498 175 N N -0.101 118.703 118.700 0.173 0.000 2.149 175 N HA -0.214 4.527 4.740 0.001 0.000 0.188 175 N C 1.723 177.291 175.510 0.096 0.000 1.019 175 N CA 2.092 55.216 53.050 0.124 0.000 0.857 175 N CB -0.301 38.332 38.487 0.243 0.000 0.997 175 N HN 0.489 nan 8.380 nan 0.000 0.426 176 M N -1.135 118.495 119.600 0.048 0.000 2.229 176 M HA 0.004 4.485 4.480 0.001 0.000 0.264 176 M C 2.121 178.420 176.300 -0.001 0.000 1.063 176 M CA 1.418 56.730 55.300 0.020 0.000 1.114 176 M CB -0.330 32.264 32.600 -0.009 0.000 1.387 176 M HN 0.229 nan 8.290 nan 0.000 0.420 177 G N 0.548 109.310 108.800 -0.064 0.000 2.404 177 G HA2 -0.163 3.797 3.960 0.001 0.000 0.215 177 G HA3 -0.163 3.797 3.960 0.001 0.000 0.215 177 G C 1.676 176.498 174.900 -0.129 0.000 1.174 177 G CA 0.586 45.627 45.100 -0.097 0.000 0.780 177 G HN 0.224 nan 8.290 nan 0.000 0.537 178 K N 0.258 120.516 120.400 -0.235 0.000 2.097 178 K HA -0.042 4.278 4.320 0.001 0.000 0.206 178 K C 2.047 178.563 176.600 -0.140 0.000 1.049 178 K CA 0.790 56.935 56.287 -0.236 0.000 0.933 178 K CB -0.532 31.742 32.500 -0.377 0.000 0.717 178 K HN 0.438 nan 8.250 nan 0.000 0.442 179 H N 0.254 119.261 119.070 -0.105 0.000 2.357 179 H HA 0.020 4.577 4.556 0.001 0.000 0.301 179 H C 1.956 177.252 175.328 -0.053 0.000 1.082 179 H CA 1.294 57.305 56.048 -0.061 0.000 1.342 179 H CB 0.215 29.951 29.762 -0.042 0.000 1.389 179 H HN 0.185 nan 8.280 nan 0.000 0.511 180 A N 1.183 124.042 122.820 0.064 0.000 1.908 180 A HA -0.163 4.157 4.320 0.001 0.000 0.218 180 A C 2.455 180.035 177.584 -0.007 0.000 1.181 180 A CA 1.272 53.316 52.037 0.011 0.000 0.627 180 A CB -0.755 18.236 19.000 -0.015 0.000 0.818 180 A HN 0.281 nan 8.150 nan 0.000 0.445 181 L N -0.046 121.160 121.223 -0.028 0.000 2.046 181 L HA -0.123 4.217 4.340 0.001 0.000 0.208 181 L C 2.442 179.294 176.870 -0.029 0.000 1.077 181 L CA 1.842 56.663 54.840 -0.032 0.000 0.747 181 L CB -0.566 41.457 42.059 -0.061 0.000 0.896 181 L HN 0.174 nan 8.230 nan 0.000 0.432 182 V N -0.086 119.800 119.914 -0.047 0.000 2.332 182 V HA -0.272 3.848 4.120 0.001 0.000 0.248 182 V C 2.553 178.641 176.094 -0.010 0.000 1.055 182 V CA 1.924 64.198 62.300 -0.043 0.000 1.038 182 V CB -1.598 30.180 31.823 -0.076 0.000 0.651 182 V HN 0.637 nan 8.190 nan 0.000 0.450 183 G N -0.576 108.227 108.800 0.005 0.000 2.403 183 G HA2 -0.196 3.765 3.960 0.001 0.000 0.216 183 G HA3 -0.196 3.765 3.960 0.001 0.000 0.216 183 G C 1.544 176.455 174.900 0.020 0.000 1.154 183 G CA 0.894 46.002 45.100 0.014 0.000 0.784 183 G HN 0.434 nan 8.290 nan 0.000 0.538 184 L N 1.312 122.551 121.223 0.027 0.000 2.017 184 L HA -0.040 4.301 4.340 0.001 0.000 0.208 184 L C 2.878 179.774 176.870 0.044 0.000 1.073 184 L CA 2.671 57.547 54.840 0.060 0.000 0.745 184 L CB -1.174 40.935 42.059 0.083 0.000 0.894 184 L HN 0.191 nan 8.230 nan 0.000 0.432 185 T N -0.440 114.124 114.554 0.017 0.000 2.653 185 T HA -0.301 4.049 4.350 0.001 0.000 0.268 185 T C 1.812 176.518 174.700 0.010 0.000 1.035 185 T CA 2.175 64.278 62.100 0.004 0.000 1.154 185 T CB -0.310 68.551 68.868 -0.011 0.000 0.862 185 T HN 0.520 nan 8.240 nan 0.000 0.441 186 Q N 0.339 120.147 119.800 0.012 0.000 2.016 186 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 186 Q C 2.873 178.887 176.000 0.024 0.000 0.978 186 Q CA 1.386 57.197 55.803 0.013 0.000 0.833 186 Q CB -0.245 28.501 28.738 0.013 0.000 0.895 186 Q HN 0.364 nan 8.270 nan 0.000 0.427 187 S N 0.558 116.279 115.700 0.034 0.000 2.359 187 S HA -0.189 4.281 4.470 0.001 0.000 0.224 187 S C 1.994 176.631 174.600 0.063 0.000 1.035 187 S CA 1.209 59.438 58.200 0.049 0.000 1.018 187 S CB -0.270 62.964 63.200 0.057 0.000 0.876 187 S HN 0.497 nan 8.310 nan 0.000 0.448 188 A N 1.153 124.013 122.820 0.066 0.000 1.929 188 A HA 0.259 4.580 4.320 0.001 0.000 0.216 188 A C 2.318 179.935 177.584 0.056 0.000 1.176 188 A CA 1.494 53.572 52.037 0.067 0.000 0.628 188 A CB -1.001 18.035 19.000 0.059 0.000 0.816 188 A HN 0.501 nan 8.150 nan 0.000 0.444 189 A N -0.088 122.753 122.820 0.035 0.000 1.865 189 A HA -0.125 4.195 4.320 0.001 0.000 0.217 189 A C 2.143 179.743 177.584 0.027 0.000 1.191 189 A CA 1.880 53.930 52.037 0.022 0.000 0.623 189 A CB -0.754 18.246 19.000 0.001 0.000 0.826 189 A HN 0.708 nan 8.150 nan 0.000 0.444 190 L N -0.158 121.081 121.223 0.028 0.000 2.012 190 L HA -0.170 4.170 4.340 0.001 0.000 0.210 190 L C 2.316 179.215 176.870 0.049 0.000 1.073 190 L CA 2.806 57.662 54.840 0.027 0.000 0.748 190 L CB -0.579 41.496 42.059 0.027 0.000 0.891 190 L HN 0.617 nan 8.230 nan 0.000 0.431 191 E N -1.383 118.863 120.200 0.076 0.000 2.112 191 E HA -0.146 4.204 4.350 0.001 0.000 0.190 191 E C 1.742 178.460 176.600 0.196 0.000 0.979 191 E CA 0.657 57.126 56.400 0.115 0.000 0.814 191 E CB 0.084 29.851 29.700 0.111 0.000 0.762 191 E HN 0.371 nan 8.360 nan 0.000 0.460 192 L N 0.181 121.513 121.223 0.181 0.000 2.585 192 L HA 0.248 4.588 4.340 0.001 0.000 0.226 192 L C 1.979 178.979 176.870 0.216 0.000 1.113 192 L CA 0.751 55.756 54.840 0.276 0.000 0.876 192 L CB -0.369 41.789 42.059 0.166 0.000 1.072 192 L HN 0.113 nan 8.230 nan 0.000 0.468 193 A N 1.002 123.884 122.820 0.102 0.000 1.917 193 A HA -0.139 4.181 4.320 0.001 0.000 0.219 193 A C -0.126 177.463 177.584 0.009 0.000 1.182 193 A CA 1.801 53.861 52.037 0.037 0.000 0.633 193 A CB -1.755 17.239 19.000 -0.011 0.000 0.819 193 A HN 0.344 nan 8.150 nan 0.000 0.448 194 P HA -0.068 nan 4.420 nan 0.000 0.230 194 P C 0.183 177.300 177.300 -0.305 0.000 1.158 194 P CA 0.826 63.810 63.100 -0.195 0.000 0.769 194 P CB -0.152 31.369 31.700 -0.299 0.000 0.807 195 Y N -1.523 118.781 120.300 0.006 0.000 2.457 195 Y HA 0.371 4.921 4.550 0.000 0.000 0.263 195 Y C 1.915 177.821 175.900 0.011 0.000 1.164 195 Y CA 0.446 58.550 58.100 0.005 0.000 1.274 195 Y CB -0.320 38.142 38.460 0.004 0.000 1.097 195 Y HN 0.000 nan 8.280 nan 0.000 0.523 196 G N 0.848 109.716 108.800 0.113 0.000 2.159 196 G HA2 -0.295 3.665 3.960 0.001 0.000 0.256 196 G HA3 -0.295 3.665 3.960 0.001 0.000 0.256 196 G C 0.028 174.989 174.900 0.101 0.000 0.977 196 G CA 0.040 45.188 45.100 0.081 0.000 0.652 196 G HN 0.307 nan 8.290 nan 0.000 0.531 197 I N 1.372 122.026 120.570 0.141 0.000 2.304 197 I HA 0.400 4.571 4.170 0.001 0.000 0.291 197 I C 0.941 177.119 176.117 0.103 0.000 1.018 197 I CA -0.723 60.671 61.300 0.158 0.000 1.260 197 I CB 0.863 38.997 38.000 0.223 0.000 1.390 197 I HN 0.029 nan 8.210 nan 0.000 0.475 198 R N 4.799 125.340 120.500 0.069 0.000 2.500 198 R HA 0.714 5.055 4.340 0.001 0.000 0.275 198 R C -1.041 175.264 176.300 0.008 0.000 1.051 198 R CA -0.695 55.415 56.100 0.017 0.000 1.088 198 R CB 1.644 31.938 30.300 -0.012 0.000 1.063 198 R HN 0.353 nan 8.270 nan 0.000 0.511 199 V N 2.585 122.493 119.914 -0.010 0.000 2.569 199 V HA 0.414 4.534 4.120 0.001 0.000 0.301 199 V C -0.620 175.457 176.094 -0.028 0.000 1.044 199 V CA -0.944 61.341 62.300 -0.025 0.000 0.874 199 V CB 1.603 33.421 31.823 -0.009 0.000 1.002 199 V HN 0.809 nan 8.190 nan 0.000 0.424 200 N N 1.902 120.579 118.700 -0.038 0.000 2.902 200 N HA 0.774 5.514 4.740 0.001 0.000 0.268 200 N C -0.432 175.060 175.510 -0.029 0.000 1.450 200 N CA -0.382 52.653 53.050 -0.026 0.000 0.819 200 N CB 2.857 41.332 38.487 -0.020 0.000 1.540 200 N HN 0.849 nan 8.380 nan 0.000 0.545 201 G N -0.548 108.241 108.800 -0.017 0.000 2.619 201 G HA2 0.626 4.586 3.960 0.001 0.000 0.296 201 G HA3 0.626 4.586 3.960 0.001 0.000 0.296 201 G C -1.521 173.373 174.900 -0.010 0.000 1.334 201 G CA -0.312 44.775 45.100 -0.023 0.000 0.934 201 G HN 0.256 nan 8.290 nan 0.000 0.476 202 V N 0.098 120.001 119.914 -0.017 0.000 2.588 202 V HA 0.745 4.865 4.120 0.001 0.000 0.304 202 V C -0.127 175.952 176.094 -0.025 0.000 1.042 202 V CA -0.602 61.692 62.300 -0.010 0.000 0.877 202 V CB 1.788 33.608 31.823 -0.005 0.000 0.996 202 V HN 1.266 nan 8.190 nan 0.000 0.425 203 A N 7.068 129.873 122.820 -0.025 0.000 2.586 203 A HA 0.838 5.159 4.320 0.001 0.000 0.320 203 A C -2.844 174.719 177.584 -0.035 0.000 1.281 203 A CA -1.580 50.436 52.037 -0.035 0.000 0.775 203 A CB 0.810 19.788 19.000 -0.038 0.000 1.122 203 A HN 0.588 nan 8.150 nan 0.000 0.470 204 P HA 0.349 nan 4.420 nan 0.000 0.273 204 P C 0.936 178.200 177.300 -0.061 0.000 1.250 204 P CA 0.281 63.349 63.100 -0.055 0.000 0.793 204 P CB 1.213 32.869 31.700 -0.074 0.000 1.011 205 G N -0.502 108.260 108.800 -0.064 0.000 2.508 205 G HA2 0.272 4.232 3.960 0.001 0.000 0.217 205 G HA3 0.272 4.232 3.960 0.001 0.000 0.217 205 G C -0.679 174.143 174.900 -0.131 0.000 2.004 205 G CA -0.100 44.962 45.100 -0.064 0.000 0.750 205 G HN 0.414 nan 8.290 nan 0.000 0.730 206 V N 1.564 121.417 119.914 -0.102 0.000 2.347 206 V HA 0.609 4.730 4.120 0.001 0.000 0.280 206 V C 0.259 176.283 176.094 -0.116 0.000 1.021 206 V CA -0.413 61.789 62.300 -0.163 0.000 0.847 206 V CB 0.596 32.370 31.823 -0.083 0.000 0.990 206 V HN 0.501 nan 8.190 nan 0.000 0.444 207 S N 4.429 120.041 115.700 -0.146 0.000 3.012 207 S HA 0.648 5.118 4.470 0.001 0.000 0.254 207 S C 0.089 174.622 174.600 -0.113 0.000 1.030 207 S CA -0.750 57.388 58.200 -0.103 0.000 1.053 207 S CB 0.622 63.766 63.200 -0.094 0.000 1.286 207 S HN 0.578 nan 8.310 nan 0.000 0.633 208 L N 2.038 123.205 121.223 -0.094 0.000 2.573 208 L HA 0.106 4.447 4.340 0.001 0.000 0.290 208 L C -0.229 176.570 176.870 -0.118 0.000 1.247 208 L CA 0.164 54.954 54.840 -0.083 0.000 0.876 208 L CB -0.205 41.816 42.059 -0.063 0.000 1.123 208 L HN 0.484 nan 8.230 nan 0.000 0.505 209 L N 3.454 124.621 121.223 -0.094 0.000 2.365 209 L HA 0.497 4.837 4.340 0.001 0.000 0.267 209 L C -1.874 174.955 176.870 -0.068 0.000 1.033 209 L CA -2.052 52.721 54.840 -0.111 0.000 0.802 209 L CB 0.805 42.819 42.059 -0.074 0.000 1.267 209 L HN 0.422 nan 8.230 nan 0.000 0.457 210 P HA -0.035 nan 4.420 nan 0.000 0.269 210 P C 0.623 177.931 177.300 0.013 0.000 1.211 210 P CA -0.247 62.855 63.100 0.004 0.000 0.781 210 P CB 0.557 32.284 31.700 0.046 0.000 0.877 211 V N 0.897 120.824 119.914 0.023 0.000 2.323 211 V HA -0.114 4.007 4.120 0.001 0.000 0.244 211 V C 1.485 177.596 176.094 0.028 0.000 1.041 211 V CA 2.158 64.471 62.300 0.021 0.000 1.025 211 V CB -1.277 30.558 31.823 0.020 0.000 0.656 211 V HN 0.666 nan 8.190 nan 0.000 0.451 212 A N 1.441 124.283 122.820 0.037 0.000 3.293 212 A HA 0.658 4.978 4.320 0.001 0.000 0.282 212 A C 0.170 177.787 177.584 0.054 0.000 1.394 212 A CA -0.299 51.762 52.037 0.040 0.000 1.118 212 A CB -0.734 18.288 19.000 0.037 0.000 1.133 212 A HN 0.603 nan 8.150 nan 0.000 0.627 213 M N -0.901 118.733 119.600 0.057 0.000 2.535 213 M HA 0.794 5.275 4.480 0.001 0.000 0.314 213 M C 0.227 176.564 176.300 0.062 0.000 1.153 213 M CA -0.409 54.934 55.300 0.072 0.000 0.924 213 M CB 1.475 34.133 32.600 0.097 0.000 1.710 213 M HN 0.179 nan 8.290 nan 0.000 0.451 214 G N 1.151 109.990 108.800 0.064 0.000 2.636 214 G HA2 0.176 4.136 3.960 0.001 0.000 0.246 214 G HA3 0.176 4.136 3.960 0.001 0.000 0.246 214 G C 0.382 175.316 174.900 0.058 0.000 1.216 214 G CA -0.439 44.692 45.100 0.052 0.000 0.854 214 G HN 0.898 nan 8.290 nan 0.000 0.572 215 E N 0.495 120.722 120.200 0.045 0.000 2.153 215 E HA -0.142 4.208 4.350 0.001 0.000 0.194 215 E C 2.506 179.135 176.600 0.049 0.000 0.988 215 E CA 1.283 57.709 56.400 0.044 0.000 0.811 215 E CB 0.011 29.729 29.700 0.031 0.000 0.746 215 E HN 0.805 nan 8.360 nan 0.000 0.466 216 E N 1.006 121.232 120.200 0.044 0.000 2.051 216 E HA -0.213 4.138 4.350 0.001 0.000 0.192 216 E C 1.719 178.352 176.600 0.055 0.000 0.991 216 E CA 1.098 57.521 56.400 0.039 0.000 0.799 216 E CB -0.380 29.337 29.700 0.028 0.000 0.748 216 E HN 0.167 nan 8.360 nan 0.000 0.449 217 E N 1.357 121.606 120.200 0.083 0.000 2.106 217 E HA -0.055 4.295 4.350 0.001 0.000 0.192 217 E C 2.058 178.791 176.600 0.221 0.000 0.984 217 E CA 1.135 57.617 56.400 0.136 0.000 0.806 217 E CB -0.111 29.687 29.700 0.163 0.000 0.750 217 E HN 0.289 nan 8.360 nan 0.000 0.458 218 K N 0.549 121.052 120.400 0.173 0.000 2.057 218 K HA -0.144 4.176 4.320 0.001 0.000 0.207 218 K C 1.491 178.188 176.600 0.162 0.000 1.049 218 K CA 1.391 57.784 56.287 0.176 0.000 0.931 218 K CB -0.101 32.455 32.500 0.094 0.000 0.714 218 K HN 0.089 nan 8.250 nan 0.000 0.440 219 D N 0.835 121.294 120.400 0.099 0.000 2.178 219 D HA -0.099 4.542 4.640 0.001 0.000 0.202 219 D C 1.716 178.046 176.300 0.048 0.000 0.974 219 D CA 0.979 55.018 54.000 0.064 0.000 0.841 219 D CB 0.062 40.884 40.800 0.035 0.000 0.953 219 D HN 0.114 nan 8.370 nan 0.000 0.478 220 K N -0.469 119.948 120.400 0.028 0.000 2.057 220 K HA -0.154 4.166 4.320 0.001 0.000 0.207 220 K C 2.173 178.683 176.600 -0.150 0.000 1.049 220 K CA 0.931 57.166 56.287 -0.088 0.000 0.931 220 K CB -0.197 32.206 32.500 -0.162 0.000 0.714 220 K HN 0.273 nan 8.250 nan 0.000 0.440 221 W N 1.026 122.321 121.300 -0.008 0.000 2.409 221 W HA -0.036 4.624 4.660 -0.000 0.000 0.299 221 W C 2.392 178.900 176.519 -0.020 0.000 1.203 221 W CA 0.595 57.931 57.345 -0.016 0.000 1.298 221 W CB -0.106 29.342 29.460 -0.020 0.000 1.127 221 W HN 0.030 nan 8.180 nan 0.000 0.528 222 R N 0.337 120.965 120.500 0.214 0.000 2.083 222 R HA -0.129 4.211 4.340 0.001 0.000 0.237 222 R C 2.120 178.457 176.300 0.061 0.000 1.137 222 R CA 1.558 57.726 56.100 0.114 0.000 0.951 222 R CB -0.555 29.793 30.300 0.079 0.000 0.851 222 R HN 0.123 nan 8.270 nan 0.000 0.434 223 R N 0.835 121.353 120.500 0.030 0.000 2.249 223 R HA -0.131 4.209 4.340 0.001 0.000 0.230 223 R C 1.684 177.974 176.300 -0.017 0.000 1.121 223 R CA 1.057 57.154 56.100 -0.004 0.000 0.997 223 R CB -0.099 30.185 30.300 -0.025 0.000 0.867 223 R HN 0.299 nan 8.270 nan 0.000 0.465 224 K N 0.383 120.777 120.400 -0.010 0.000 2.361 224 K HA 0.085 4.405 4.320 0.001 0.000 0.196 224 K C 0.346 176.950 176.600 0.007 0.000 1.039 224 K CA 0.277 56.550 56.287 -0.024 0.000 1.001 224 K CB 0.514 32.990 32.500 -0.041 0.000 0.795 224 K HN -0.067 nan 8.250 nan 0.000 0.495 225 V N 3.781 123.715 119.914 0.033 0.000 2.427 225 V HA 0.036 4.157 4.120 0.001 0.000 0.268 225 V C -1.681 174.416 176.094 0.006 0.000 1.046 225 V CA -1.128 61.190 62.300 0.029 0.000 0.970 225 V CB 0.999 32.846 31.823 0.040 0.000 1.001 225 V HN 0.028 nan 8.190 nan 0.000 0.476 226 P HA -0.089 nan 4.420 nan 0.000 0.217 226 P C 0.568 177.864 177.300 -0.007 0.000 1.150 226 P CA 0.512 63.606 63.100 -0.011 0.000 0.832 226 P CB 0.209 31.899 31.700 -0.016 0.000 0.787 227 L N -0.118 121.102 121.223 -0.004 0.000 2.375 227 L HA 0.437 4.778 4.340 0.001 0.000 0.276 227 L C 1.175 178.044 176.870 -0.002 0.000 1.162 227 L CA 0.510 55.348 54.840 -0.005 0.000 0.991 227 L CB -1.204 40.851 42.059 -0.006 0.000 1.315 227 L HN 0.308 nan 8.230 nan 0.000 0.431 228 G N 2.363 111.162 108.800 -0.002 0.000 2.213 228 G HA2 -0.245 3.715 3.960 0.001 0.000 0.226 228 G HA3 -0.245 3.715 3.960 0.001 0.000 0.226 228 G C 0.542 175.444 174.900 0.004 0.000 0.992 228 G CA -0.150 44.950 45.100 0.000 0.000 0.632 228 G HN 0.478 nan 8.290 nan 0.000 0.511 229 R N -0.570 119.934 120.500 0.006 0.000 3.322 229 R HA -0.206 4.134 4.340 0.001 0.000 0.253 229 R C 0.591 176.903 176.300 0.020 0.000 0.987 229 R CA 2.000 58.108 56.100 0.012 0.000 0.666 229 R CB -2.355 27.949 30.300 0.007 0.000 1.072 229 R HN 1.288 nan 8.270 nan 0.000 0.447 230 R N -1.656 118.857 120.500 0.022 0.000 2.680 230 R HA 0.495 4.836 4.340 0.001 0.000 0.269 230 R C -0.917 175.395 176.300 0.020 0.000 1.026 230 R CA -1.235 54.878 56.100 0.021 0.000 0.889 230 R CB 1.157 31.463 30.300 0.010 0.000 1.241 230 R HN -0.092 nan 8.270 nan 0.000 0.463 231 E N 1.206 121.415 120.200 0.015 0.000 2.392 231 E HA 0.430 4.780 4.350 0.001 0.000 0.256 231 E C -0.148 176.443 176.600 -0.014 0.000 1.145 231 E CA -0.450 55.948 56.400 -0.004 0.000 0.929 231 E CB 0.516 30.201 29.700 -0.024 0.000 0.998 231 E HN 0.695 nan 8.360 nan 0.000 0.442 232 A N 1.396 124.200 122.820 -0.026 0.000 2.425 232 A HA 0.365 4.685 4.320 0.001 0.000 0.249 232 A C 0.303 177.870 177.584 -0.029 0.000 1.084 232 A CA -0.340 51.681 52.037 -0.026 0.000 0.781 232 A CB -0.047 18.934 19.000 -0.032 0.000 1.019 232 A HN 0.652 nan 8.150 nan 0.000 0.490 233 S N 1.587 117.274 115.700 -0.021 0.000 2.585 233 S HA 0.403 4.873 4.470 0.001 0.000 0.273 233 S C 1.244 175.831 174.600 -0.023 0.000 1.339 233 S CA -0.107 58.081 58.200 -0.020 0.000 1.028 233 S CB 1.125 64.317 63.200 -0.013 0.000 0.906 233 S HN 1.647 nan 8.310 nan 0.000 0.528 234 A N 1.714 124.521 122.820 -0.023 0.000 2.024 234 A HA -0.069 4.252 4.320 0.001 0.000 0.220 234 A C 1.928 179.504 177.584 -0.014 0.000 1.164 234 A CA 1.748 53.772 52.037 -0.022 0.000 0.643 234 A CB -0.965 18.023 19.000 -0.020 0.000 0.806 234 A HN 0.910 nan 8.150 nan 0.000 0.451 235 E N -0.181 120.013 120.200 -0.009 0.000 2.107 235 E HA -0.148 4.202 4.350 0.001 0.000 0.191 235 E C 2.132 178.730 176.600 -0.003 0.000 0.982 235 E CA 1.300 57.698 56.400 -0.003 0.000 0.809 235 E CB -0.312 29.388 29.700 -0.000 0.000 0.756 235 E HN 0.748 nan 8.360 nan 0.000 0.459 236 Q N -0.031 119.764 119.800 -0.009 0.000 2.061 236 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 236 Q C 1.951 177.945 176.000 -0.010 0.000 0.984 236 Q CA 1.148 56.945 55.803 -0.011 0.000 0.846 236 Q CB -0.095 28.634 28.738 -0.015 0.000 0.902 236 Q HN 0.263 nan 8.270 nan 0.000 0.421 237 I N 0.505 121.067 120.570 -0.014 0.000 2.179 237 I HA -0.243 3.928 4.170 0.001 0.000 0.242 237 I C 2.352 178.466 176.117 -0.004 0.000 1.088 237 I CA 1.461 62.753 61.300 -0.014 0.000 1.357 237 I CB -1.719 36.266 38.000 -0.024 0.000 1.051 237 I HN 0.152 nan 8.210 nan 0.000 0.409 238 A N 0.603 123.421 122.820 -0.004 0.000 1.940 238 A HA -0.239 4.082 4.320 0.001 0.000 0.219 238 A C 2.021 179.615 177.584 0.016 0.000 1.176 238 A CA 1.965 54.002 52.037 0.001 0.000 0.631 238 A CB -0.690 18.310 19.000 0.000 0.000 0.814 238 A HN 0.381 nan 8.150 nan 0.000 0.446 239 D N 0.064 120.476 120.400 0.020 0.000 2.133 239 D HA -0.163 4.477 4.640 0.001 0.000 0.195 239 D C 2.219 178.560 176.300 0.069 0.000 0.997 239 D CA 1.743 55.765 54.000 0.036 0.000 0.840 239 D CB -0.369 40.441 40.800 0.016 0.000 0.947 239 D HN 0.459 nan 8.370 nan 0.000 0.452 240 A N 0.489 123.342 122.820 0.055 0.000 1.930 240 A HA -0.099 4.221 4.320 0.001 0.000 0.217 240 A C 2.583 180.242 177.584 0.125 0.000 1.175 240 A CA 1.043 53.138 52.037 0.097 0.000 0.627 240 A CB -0.626 18.404 19.000 0.050 0.000 0.815 240 A HN 0.143 nan 8.150 nan 0.000 0.443 241 V N 0.833 120.780 119.914 0.055 0.000 2.287 241 V HA -0.279 3.841 4.120 0.001 0.000 0.248 241 V C 2.448 178.552 176.094 0.017 0.000 1.053 241 V CA 1.908 64.218 62.300 0.016 0.000 1.027 241 V CB -0.736 31.074 31.823 -0.023 0.000 0.646 241 V HN 0.519 nan 8.190 nan 0.000 0.447 242 I N -0.382 120.212 120.570 0.040 0.000 2.208 242 I HA -0.247 3.923 4.170 0.001 0.000 0.245 242 I C 2.376 178.548 176.117 0.091 0.000 1.097 242 I CA 1.839 63.168 61.300 0.048 0.000 1.363 242 I CB -1.340 36.701 38.000 0.069 0.000 1.051 242 I HN 0.375 nan 8.210 nan 0.000 0.413 243 F N 1.966 121.917 119.950 0.003 0.000 2.065 243 F HA -0.244 4.283 4.527 0.000 0.000 0.298 243 F C 2.408 178.216 175.800 0.013 0.000 1.112 243 F CA 1.751 59.758 58.000 0.011 0.000 1.212 243 F CB -0.619 38.385 39.000 0.007 0.000 0.975 243 F HN -0.069 nan 8.300 nan 0.000 0.476 244 L N -0.630 120.518 121.223 -0.125 0.000 2.131 244 L HA -0.216 4.124 4.340 0.001 0.000 0.210 244 L C 2.306 179.056 176.870 -0.200 0.000 1.092 244 L CA 0.875 55.576 54.840 -0.231 0.000 0.759 244 L CB -0.663 41.367 42.059 -0.049 0.000 0.903 244 L HN 0.062 nan 8.230 nan 0.000 0.435 245 V N -0.791 119.049 119.914 -0.123 0.000 2.719 245 V HA -0.105 4.015 4.120 0.001 0.000 0.252 245 V C 1.595 177.668 176.094 -0.035 0.000 1.065 245 V CA 0.922 63.179 62.300 -0.071 0.000 1.086 245 V CB -0.277 31.495 31.823 -0.084 0.000 0.700 245 V HN 0.553 nan 8.190 nan 0.000 0.467 246 S N 0.701 116.353 115.700 -0.080 0.000 2.608 246 S HA 0.267 4.738 4.470 0.001 0.000 0.261 246 S C 1.475 176.023 174.600 -0.087 0.000 1.314 246 S CA 0.132 58.305 58.200 -0.045 0.000 0.992 246 S CB 1.196 64.376 63.200 -0.033 0.000 0.935 246 S HN 0.360 nan 8.310 nan 0.000 0.564 247 G N 0.141 108.920 108.800 -0.035 0.000 2.679 247 G HA2 -0.062 3.899 3.960 0.001 0.000 0.212 247 G HA3 -0.062 3.899 3.960 0.001 0.000 0.212 247 G C 1.372 176.250 174.900 -0.037 0.000 1.137 247 G CA 0.550 45.634 45.100 -0.027 0.000 0.787 247 G HN 1.023 nan 8.290 nan 0.000 0.534 248 S N -0.495 115.168 115.700 -0.062 0.000 2.527 248 S HA 0.436 4.907 4.470 0.001 0.000 0.222 248 S C 1.690 176.209 174.600 -0.134 0.000 0.985 248 S CA 0.763 58.955 58.200 -0.013 0.000 0.921 248 S CB 0.276 63.555 63.200 0.132 0.000 0.772 248 S HN 0.454 nan 8.310 nan 0.000 0.529 249 A N 0.533 123.144 122.820 -0.348 0.000 2.637 249 A HA 0.444 4.764 4.320 0.001 0.000 0.293 249 A C 1.495 178.996 177.584 -0.138 0.000 1.216 249 A CA -0.455 51.349 52.037 -0.388 0.000 0.956 249 A CB -0.154 18.379 19.000 -0.778 0.000 1.174 249 A HN 0.474 nan 8.150 nan 0.000 0.525 250 Q N -1.544 118.231 119.800 -0.042 0.000 2.437 250 Q HA -0.116 4.224 4.340 0.001 0.000 0.210 250 Q C 0.834 176.889 176.000 0.091 0.000 0.972 250 Q CA 1.132 56.946 55.803 0.018 0.000 0.903 250 Q CB -0.093 28.668 28.738 0.038 0.000 0.967 250 Q HN 0.839 nan 8.270 nan 0.000 0.486 251 Y N -0.209 120.077 120.300 -0.023 0.000 2.458 251 Y HA 0.232 4.782 4.550 0.001 0.000 0.256 251 Y C 0.149 176.049 175.900 -0.001 0.000 1.159 251 Y CA -0.304 57.794 58.100 -0.004 0.000 1.261 251 Y CB 0.784 39.249 38.460 0.007 0.000 1.119 251 Y HN -0.114 nan 8.280 nan 0.000 0.524 252 I N 1.189 121.768 120.570 0.014 0.000 2.301 252 I HA 0.213 4.383 4.170 0.001 0.000 0.292 252 I C 0.103 176.184 176.117 -0.060 0.000 1.046 252 I CA 0.074 61.365 61.300 -0.015 0.000 1.282 252 I CB 0.874 38.879 38.000 0.008 0.000 1.409 252 I HN -0.054 nan 8.210 nan 0.000 0.484 253 T N 3.456 117.964 114.554 -0.076 0.000 2.923 253 T HA 0.539 4.889 4.350 0.001 0.000 0.311 253 T C 0.443 175.116 174.700 -0.045 0.000 1.183 253 T CA 0.360 62.423 62.100 -0.062 0.000 1.020 253 T CB 1.566 70.385 68.868 -0.082 0.000 1.165 253 T HN 0.914 nan 8.240 nan 0.000 0.482 254 G N 2.205 110.989 108.800 -0.026 0.000 2.162 254 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 254 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 254 G C 0.115 175.012 174.900 -0.006 0.000 0.976 254 G CA 0.467 45.558 45.100 -0.014 0.000 0.655 254 G HN 1.039 nan 8.290 nan 0.000 0.533 255 S N -0.234 115.466 115.700 -0.001 0.000 2.565 255 S HA 0.791 5.261 4.470 0.001 0.000 0.290 255 S C 0.012 174.620 174.600 0.013 0.000 1.150 255 S CA -0.523 57.686 58.200 0.015 0.000 1.058 255 S CB 2.041 65.263 63.200 0.037 0.000 1.032 255 S HN 0.376 nan 8.310 nan 0.000 0.510 256 I N 2.570 123.148 120.570 0.013 0.000 2.447 256 I HA 0.392 4.563 4.170 0.001 0.000 0.287 256 I C -1.018 175.107 176.117 0.014 0.000 1.023 256 I CA -0.449 60.854 61.300 0.005 0.000 1.083 256 I CB 1.414 39.405 38.000 -0.014 0.000 1.245 256 I HN 0.455 nan 8.210 nan 0.000 0.434 257 I N 7.212 127.795 120.570 0.022 0.000 2.312 257 I HA 0.217 4.388 4.170 0.001 0.000 0.290 257 I C 0.308 176.427 176.117 0.004 0.000 1.008 257 I CA -0.680 60.635 61.300 0.024 0.000 1.226 257 I CB 1.057 39.087 38.000 0.050 0.000 1.371 257 I HN 0.527 nan 8.210 nan 0.000 0.468 258 K N 6.048 126.446 120.400 -0.004 0.000 2.249 258 K HA 0.482 4.803 4.320 0.001 0.000 0.280 258 K C -0.890 175.701 176.600 -0.014 0.000 1.033 258 K CA -0.510 55.770 56.287 -0.012 0.000 0.946 258 K CB 1.786 34.279 32.500 -0.012 0.000 1.005 258 K HN 0.351 nan 8.250 nan 0.000 0.469 259 V N 3.820 123.723 119.914 -0.018 0.000 2.384 259 V HA 0.047 4.167 4.120 0.001 0.000 0.257 259 V C -0.587 175.494 176.094 -0.022 0.000 0.969 259 V CA -0.487 61.801 62.300 -0.020 0.000 0.910 259 V CB 0.278 32.089 31.823 -0.020 0.000 1.150 259 V HN 1.060 nan 8.190 nan 0.000 0.481 260 D N 1.368 121.758 120.400 -0.016 0.000 2.525 260 D HA 0.134 4.774 4.640 0.001 0.000 0.231 260 D C 1.382 177.680 176.300 -0.002 0.000 1.216 260 D CA 0.426 54.420 54.000 -0.011 0.000 0.813 260 D CB 0.706 41.503 40.800 -0.005 0.000 1.108 260 D HN 0.575 nan 8.370 nan 0.000 0.524 261 G N 0.667 109.464 108.800 -0.006 0.000 2.321 261 G HA2 -0.091 3.870 3.960 0.001 0.000 0.287 261 G HA3 -0.091 3.870 3.960 0.001 0.000 0.287 261 G C 1.272 176.172 174.900 -0.001 0.000 1.018 261 G CA 0.881 45.979 45.100 -0.004 0.000 0.855 261 G HN 1.452 nan 8.290 nan 0.000 0.507 262 G N -1.873 106.927 108.800 -0.000 0.000 2.176 262 G HA2 -0.169 3.792 3.960 0.001 0.000 0.253 262 G HA3 -0.169 3.792 3.960 0.001 0.000 0.253 262 G C 1.160 176.064 174.900 0.007 0.000 0.979 262 G CA 1.069 46.169 45.100 0.001 0.000 0.641 262 G HN 1.676 nan 8.290 nan 0.000 0.530 263 L N 1.990 123.224 121.223 0.018 0.000 2.083 263 L HA 0.106 4.446 4.340 0.001 0.000 0.209 263 L C 2.773 179.665 176.870 0.037 0.000 1.083 263 L CA 3.154 58.016 54.840 0.036 0.000 0.752 263 L CB -0.432 41.668 42.059 0.069 0.000 0.899 263 L HN 0.700 nan 8.230 nan 0.000 0.433 264 S N -1.293 114.426 115.700 0.033 0.000 2.515 264 S HA -0.052 4.418 4.470 0.001 0.000 0.231 264 S C 1.735 176.354 174.600 0.031 0.000 0.987 264 S CA 0.834 59.056 58.200 0.037 0.000 0.936 264 S CB -0.732 62.485 63.200 0.028 0.000 0.766 264 S HN 0.533 nan 8.310 nan 0.000 0.528 265 L N 1.402 122.636 121.223 0.018 0.000 2.558 265 L HA 0.249 4.589 4.340 0.001 0.000 0.225 265 L C -0.087 176.783 176.870 0.000 0.000 1.128 265 L CA -0.100 54.749 54.840 0.016 0.000 0.868 265 L CB -0.017 42.047 42.059 0.009 0.000 1.006 265 L HN 0.193 nan 8.230 nan 0.000 0.454 266 V N 0.570 120.470 119.914 -0.022 0.000 2.406 266 V HA 0.072 4.193 4.120 0.001 0.000 0.272 266 V C 0.198 176.243 176.094 -0.082 0.000 1.043 266 V CA -0.819 61.419 62.300 -0.103 0.000 0.915 266 V CB 0.375 32.137 31.823 -0.101 0.000 0.988 266 V HN 0.356 nan 8.190 nan 0.000 0.466 267 H N 3.493 122.567 119.070 0.007 0.000 2.597 267 H HA 0.728 5.286 4.556 0.002 0.000 0.370 267 H C 0.404 175.731 175.328 -0.003 0.000 1.281 267 H CA -0.001 56.050 56.048 0.006 0.000 1.422 267 H CB 0.406 30.171 29.762 0.006 0.000 1.524 267 H HN 0.733 nan 8.280 nan 0.000 0.607 268 A N 0.000 122.963 122.820 0.238 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.116 52.037 0.131 0.000 0.836 268 A CB 0.000 19.051 19.000 0.085 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486