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 3bmo_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 QKGXXXXXXX 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 0.000 176.537 176.600 -0.104 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 2 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 3 A N 2.988 125.732 122.820 -0.126 0.000 2.450 3 A HA 0.532 4.852 4.320 0.001 0.000 0.255 3 A C -1.991 175.459 177.584 -0.225 0.000 1.096 3 A CA -0.824 51.091 52.037 -0.202 0.000 0.778 3 A CB -0.051 18.822 19.000 -0.213 0.000 1.031 3 A HN 0.176 nan 8.150 nan 0.000 0.494 4 P HA 0.421 nan 4.420 nan 0.000 0.273 4 P C -0.512 176.690 177.300 -0.163 0.000 1.250 4 P CA -0.062 62.886 63.100 -0.253 0.000 0.793 4 P CB 1.033 32.488 31.700 -0.407 0.000 1.011 5 A N 0.173 122.997 122.820 0.007 0.000 2.401 5 A HA 0.752 5.073 4.320 0.001 0.000 0.310 5 A C -0.999 176.688 177.584 0.171 0.000 1.075 5 A CA -0.628 51.418 52.037 0.014 0.000 0.746 5 A CB 1.507 20.472 19.000 -0.058 0.000 1.277 5 A HN 0.605 nan 8.150 nan 0.000 0.425 6 A N 1.027 123.923 122.820 0.126 0.000 2.386 6 A HA 0.708 5.029 4.320 0.001 0.000 0.311 6 A C -0.994 176.641 177.584 0.084 0.000 1.068 6 A CA -0.475 51.594 52.037 0.054 0.000 0.743 6 A CB 1.413 20.328 19.000 -0.141 0.000 1.258 6 A HN 1.183 nan 8.150 nan 0.000 0.429 7 V N 2.200 122.163 119.914 0.082 0.000 2.394 7 V HA 0.475 4.595 4.120 0.001 0.000 0.282 7 V C -0.420 175.698 176.094 0.041 0.000 1.031 7 V CA -0.342 62.014 62.300 0.094 0.000 0.881 7 V CB 1.406 33.295 31.823 0.109 0.000 0.982 7 V HN 0.633 nan 8.190 nan 0.000 0.451 8 V N 4.235 124.191 119.914 0.069 0.000 2.444 8 V HA 0.436 4.556 4.120 0.001 0.000 0.294 8 V C 0.361 176.527 176.094 0.121 0.000 1.022 8 V CA -0.595 61.737 62.300 0.053 0.000 0.850 8 V CB 2.058 33.905 31.823 0.039 0.000 0.992 8 V HN 0.997 nan 8.190 nan 0.000 0.426 9 T N 0.749 115.360 114.554 0.094 0.000 2.910 9 T HA 0.538 4.889 4.350 0.001 0.000 0.293 9 T C 1.001 175.867 174.700 0.276 0.000 1.015 9 T CA 0.319 62.535 62.100 0.193 0.000 1.094 9 T CB 1.357 70.188 68.868 -0.063 0.000 0.968 9 T HN 1.953 nan 8.240 nan 0.000 0.521 10 G N 1.036 110.134 108.800 0.497 0.000 2.366 10 G HA2 -0.017 3.944 3.960 0.001 0.000 0.299 10 G HA3 -0.017 3.944 3.960 0.001 0.000 0.299 10 G C 0.671 175.659 174.900 0.146 0.000 1.020 10 G CA 0.032 45.283 45.100 0.251 0.000 1.026 10 G HN 1.530 nan 8.290 nan 0.000 0.512 11 A N -0.859 122.044 122.820 0.138 0.000 2.308 11 A HA 0.704 5.025 4.320 0.001 0.000 0.217 11 A C 2.383 179.997 177.584 0.051 0.000 1.216 11 A CA 1.265 53.355 52.037 0.087 0.000 0.864 11 A CB -0.064 18.993 19.000 0.096 0.000 0.902 11 A HN 1.729 nan 8.150 nan 0.000 0.499 12 A N -0.052 122.797 122.820 0.048 0.000 2.015 12 A HA 0.108 4.428 4.320 0.001 0.000 0.219 12 A C 1.095 178.674 177.584 -0.007 0.000 1.163 12 A CA 1.012 53.049 52.037 -0.001 0.000 0.646 12 A CB 0.038 19.024 19.000 -0.024 0.000 0.806 12 A HN 0.430 nan 8.150 nan 0.000 0.448 13 K N -2.356 118.051 120.400 0.011 0.000 2.509 13 K HA 0.578 4.898 4.320 0.001 0.000 0.266 13 K C -0.142 176.462 176.600 0.007 0.000 0.987 13 K CA -1.023 55.266 56.287 0.004 0.000 0.868 13 K CB 2.065 34.570 32.500 0.008 0.000 1.421 13 K HN 0.259 nan 8.250 nan 0.000 0.444 14 R N -0.380 120.119 120.500 -0.003 0.000 3.895 14 R HA -0.304 4.036 4.340 0.001 0.000 0.431 14 R C 1.539 177.834 176.300 -0.009 0.000 0.241 14 R CA 1.467 57.562 56.100 -0.009 0.000 1.369 14 R CB -1.524 28.770 30.300 -0.012 0.000 1.017 14 R HN 0.649 nan 8.270 nan 0.000 0.556 15 I N 0.459 121.020 120.570 -0.014 0.000 2.226 15 I HA -0.203 3.968 4.170 0.001 0.000 0.245 15 I C 2.511 178.626 176.117 -0.003 0.000 1.100 15 I CA 1.930 63.221 61.300 -0.015 0.000 1.374 15 I CB -0.652 37.333 38.000 -0.027 0.000 1.057 15 I HN 0.770 nan 8.210 nan 0.000 0.413 16 G N 0.419 109.225 108.800 0.009 0.000 2.422 16 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 16 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 16 G C 1.784 176.695 174.900 0.019 0.000 1.146 16 G CA 0.582 45.695 45.100 0.022 0.000 0.769 16 G HN 0.275 nan 8.290 nan 0.000 0.547 17 R N 0.507 121.016 120.500 0.014 0.000 2.081 17 R HA -0.020 4.320 4.340 0.001 0.000 0.235 17 R C 2.849 179.150 176.300 0.002 0.000 1.131 17 R CA 1.510 57.614 56.100 0.006 0.000 0.960 17 R CB -0.376 29.923 30.300 -0.002 0.000 0.856 17 R HN 0.295 nan 8.270 nan 0.000 0.436 18 A N 0.895 123.715 122.820 -0.000 0.000 1.930 18 A HA -0.111 4.210 4.320 0.001 0.000 0.217 18 A C 2.123 179.708 177.584 0.002 0.000 1.175 18 A CA 1.221 53.259 52.037 0.001 0.000 0.627 18 A CB -0.411 18.587 19.000 -0.003 0.000 0.815 18 A HN 0.347 nan 8.150 nan 0.000 0.443 19 I N -0.167 120.401 120.570 -0.003 0.000 2.142 19 I HA -0.296 3.874 4.170 0.001 0.000 0.240 19 I C 3.010 179.120 176.117 -0.011 0.000 1.078 19 I CA 1.149 62.441 61.300 -0.013 0.000 1.343 19 I CB -0.448 37.538 38.000 -0.023 0.000 1.046 19 I HN 0.345 nan 8.210 nan 0.000 0.405 20 A N 0.479 123.301 122.820 0.003 0.000 1.917 20 A HA -0.181 4.140 4.320 0.001 0.000 0.219 20 A C 2.450 180.061 177.584 0.044 0.000 1.182 20 A CA 2.072 54.121 52.037 0.019 0.000 0.633 20 A CB -1.071 17.945 19.000 0.026 0.000 0.819 20 A HN 0.261 nan 8.150 nan 0.000 0.448 21 V N -0.096 119.837 119.914 0.030 0.000 2.295 21 V HA -0.259 3.861 4.120 0.001 0.000 0.246 21 V C 2.540 178.685 176.094 0.085 0.000 1.049 21 V CA 2.413 64.741 62.300 0.048 0.000 1.024 21 V CB -0.607 31.227 31.823 0.019 0.000 0.648 21 V HN 0.643 nan 8.190 nan 0.000 0.447 22 K N -0.385 120.046 120.400 0.051 0.000 2.097 22 K HA -0.100 4.221 4.320 0.001 0.000 0.205 22 K C 2.147 178.786 176.600 0.065 0.000 1.050 22 K CA 1.200 57.518 56.287 0.052 0.000 0.938 22 K CB -0.167 32.350 32.500 0.029 0.000 0.718 22 K HN 0.360 nan 8.250 nan 0.000 0.442 23 L N 0.135 121.379 121.223 0.034 0.000 2.012 23 L HA -0.256 4.084 4.340 0.001 0.000 0.210 23 L C 2.757 179.732 176.870 0.175 0.000 1.073 23 L CA 1.478 56.330 54.840 0.020 0.000 0.748 23 L CB -0.689 41.269 42.059 -0.169 0.000 0.891 23 L HN 0.428 nan 8.230 nan 0.000 0.431 24 H N 0.382 119.488 119.070 0.061 0.000 2.319 24 H HA -0.193 4.364 4.556 0.001 0.000 0.299 24 H C 2.197 177.555 175.328 0.051 0.000 1.092 24 H CA 1.978 58.060 56.048 0.057 0.000 1.302 24 H CB 0.165 29.942 29.762 0.025 0.000 1.373 24 H HN 0.450 nan 8.280 nan 0.000 0.497 25 Q N -0.519 119.359 119.800 0.129 0.000 2.181 25 Q HA -0.099 4.242 4.340 0.001 0.000 0.205 25 Q C 2.052 178.062 176.000 0.018 0.000 0.980 25 Q CA 1.888 57.729 55.803 0.064 0.000 0.862 25 Q CB 0.071 28.857 28.738 0.079 0.000 0.905 25 Q HN 0.397 nan 8.270 nan 0.000 0.429 26 T N -1.273 113.316 114.554 0.058 0.000 3.072 26 T HA 0.052 4.403 4.350 0.001 0.000 0.266 26 T C 1.134 175.830 174.700 -0.007 0.000 1.127 26 T CA 0.976 63.117 62.100 0.069 0.000 1.107 26 T CB 0.173 69.148 68.868 0.178 0.000 0.910 26 T HN 0.623 nan 8.240 nan 0.000 0.513 27 G N -0.110 108.644 108.800 -0.077 0.000 2.205 27 G HA2 -0.175 3.785 3.960 0.001 0.000 0.180 27 G HA3 -0.175 3.785 3.960 0.001 0.000 0.180 27 G C -0.104 174.631 174.900 -0.275 0.000 1.004 27 G CA -0.755 44.221 45.100 -0.206 0.000 0.670 27 G HN 0.472 nan 8.290 nan 0.000 0.496 28 Y N 1.527 121.714 120.300 -0.189 0.000 2.336 28 Y HA 0.577 5.128 4.550 0.001 0.000 0.331 28 Y C 1.507 177.258 175.900 -0.249 0.000 1.211 28 Y CA -0.123 57.865 58.100 -0.185 0.000 1.346 28 Y CB 0.538 38.932 38.460 -0.109 0.000 1.271 28 Y HN 0.090 nan 8.280 nan 0.000 0.538 29 R N 1.359 121.728 120.500 -0.217 0.000 2.410 29 R HA 0.581 4.921 4.340 0.001 0.000 0.288 29 R C -1.271 174.824 176.300 -0.340 0.000 1.051 29 R CA -0.657 55.142 56.100 -0.501 0.000 1.021 29 R CB 0.945 30.499 30.300 -1.244 0.000 1.032 29 R HN 0.361 nan 8.270 nan 0.000 0.481 30 V N 2.877 122.714 119.914 -0.129 0.000 2.709 30 V HA 0.253 4.373 4.120 0.001 0.000 0.308 30 V C -0.372 175.912 176.094 0.317 0.000 1.062 30 V CA -0.927 61.440 62.300 0.112 0.000 0.901 30 V CB 2.255 34.153 31.823 0.124 0.000 1.003 30 V HN 0.444 nan 8.190 nan 0.000 0.425 31 V N 5.776 125.876 119.914 0.309 0.000 2.364 31 V HA 0.402 4.522 4.120 0.001 0.000 0.272 31 V C 0.040 176.252 176.094 0.197 0.000 1.036 31 V CA -0.190 62.273 62.300 0.271 0.000 0.880 31 V CB 1.234 33.200 31.823 0.237 0.000 0.991 31 V HN 0.674 nan 8.190 nan 0.000 0.460 32 I N 5.957 126.637 120.570 0.184 0.000 2.269 32 I HA 0.218 4.388 4.170 0.001 0.000 0.293 32 I C 0.623 176.869 176.117 0.215 0.000 1.106 32 I CA -0.137 61.261 61.300 0.163 0.000 1.248 32 I CB 0.010 38.077 38.000 0.112 0.000 1.444 32 I HN 0.668 nan 8.210 nan 0.000 0.497 33 H N 7.925 127.084 119.070 0.148 0.000 2.629 33 H HA 0.261 4.817 4.556 0.001 0.000 0.357 33 H C -1.412 174.047 175.328 0.218 0.000 1.121 33 H CA 0.058 56.187 56.048 0.134 0.000 1.406 33 H CB 1.079 30.877 29.762 0.060 0.000 1.456 33 H HN 0.546 nan 8.280 nan 0.000 0.579 34 Y N 1.772 121.481 120.300 -0.985 0.000 2.670 34 Y HA 0.261 4.811 4.550 0.001 0.000 0.334 34 Y C 0.071 175.673 175.900 -0.497 0.000 1.185 34 Y CA -0.939 56.791 58.100 -0.616 0.000 1.053 34 Y CB 0.978 39.305 38.460 -0.222 0.000 1.298 34 Y HN 0.710 nan 8.280 nan 0.000 0.459 35 H N 0.399 119.341 119.070 -0.213 0.000 2.329 35 H HA 0.332 4.888 4.556 0.001 0.000 0.285 35 H C -0.069 175.296 175.328 0.062 0.000 1.062 35 H CA 0.659 56.635 56.048 -0.120 0.000 1.511 35 H CB 0.639 30.419 29.762 0.031 0.000 1.471 35 H HN 0.862 nan 8.280 nan 0.000 0.613 36 N N -0.149 118.505 118.700 -0.077 0.000 2.322 36 N HA 0.046 4.786 4.740 0.001 0.000 0.181 36 N C -0.112 175.436 175.510 0.063 0.000 1.088 36 N CA -0.007 52.985 53.050 -0.097 0.000 0.885 36 N CB 0.773 39.153 38.487 -0.179 0.000 1.013 36 N HN -0.030 nan 8.380 nan 0.000 0.472 37 S N 0.906 116.679 115.700 0.122 0.000 3.812 37 S HA 0.293 4.763 4.470 0.001 0.000 0.195 37 S C 1.168 175.614 174.600 -0.256 0.000 1.460 37 S CA -0.447 57.740 58.200 -0.022 0.000 1.052 37 S CB 0.358 63.552 63.200 -0.009 0.000 1.385 37 S HN 0.342 nan 8.310 nan 0.000 0.490 38 A N 1.667 124.320 122.820 -0.278 0.000 1.873 38 A HA -0.116 4.205 4.320 0.001 0.000 0.215 38 A C 2.109 179.438 177.584 -0.426 0.000 1.186 38 A CA 1.479 53.154 52.037 -0.604 0.000 0.616 38 A CB -0.460 18.444 19.000 -0.160 0.000 0.823 38 A HN 0.547 nan 8.150 nan 0.000 0.442 39 E N 0.263 120.330 120.200 -0.222 0.000 2.058 39 E HA -0.108 4.242 4.350 0.001 0.000 0.194 39 E C 2.046 178.550 176.600 -0.160 0.000 0.997 39 E CA 1.759 58.067 56.400 -0.154 0.000 0.801 39 E CB -0.486 29.158 29.700 -0.094 0.000 0.746 39 E HN 0.470 nan 8.360 nan 0.000 0.450 40 A N 0.660 123.385 122.820 -0.159 0.000 1.902 40 A HA -0.060 4.260 4.320 0.001 0.000 0.217 40 A C 2.430 179.917 177.584 -0.161 0.000 1.181 40 A CA 2.149 54.109 52.037 -0.129 0.000 0.623 40 A CB -1.037 17.907 19.000 -0.094 0.000 0.818 40 A HN 0.390 nan 8.150 nan 0.000 0.443 41 A N -0.587 122.066 122.820 -0.278 0.000 1.877 41 A HA -0.022 4.298 4.320 0.001 0.000 0.216 41 A C 2.232 179.694 177.584 -0.203 0.000 1.186 41 A CA 1.863 53.729 52.037 -0.286 0.000 0.620 41 A CB -0.992 17.632 19.000 -0.627 0.000 0.822 41 A HN 0.409 nan 8.150 nan 0.000 0.443 42 V N -0.501 119.273 119.914 -0.234 0.000 2.427 42 V HA -0.192 3.928 4.120 0.001 0.000 0.248 42 V C 2.787 178.828 176.094 -0.090 0.000 1.051 42 V CA 2.207 64.427 62.300 -0.133 0.000 1.048 42 V CB -0.670 31.076 31.823 -0.128 0.000 0.666 42 V HN 0.650 nan 8.190 nan 0.000 0.456 43 S N -0.178 115.464 115.700 -0.096 0.000 2.359 43 S HA -0.200 4.271 4.470 0.001 0.000 0.224 43 S C 1.950 176.512 174.600 -0.063 0.000 1.035 43 S CA 2.005 60.163 58.200 -0.070 0.000 1.018 43 S CB -0.336 62.824 63.200 -0.067 0.000 0.876 43 S HN 0.431 nan 8.310 nan 0.000 0.448 44 L N 1.912 123.093 121.223 -0.070 0.000 2.017 44 L HA 0.079 4.420 4.340 0.001 0.000 0.208 44 L C 2.484 179.312 176.870 -0.071 0.000 1.073 44 L CA 2.263 57.063 54.840 -0.066 0.000 0.745 44 L CB -1.348 40.676 42.059 -0.057 0.000 0.894 44 L HN 0.309 nan 8.230 nan 0.000 0.432 45 A N -0.781 122.007 122.820 -0.053 0.000 1.908 45 A HA -0.243 4.077 4.320 0.001 0.000 0.218 45 A C 1.993 179.555 177.584 -0.038 0.000 1.181 45 A CA 1.943 53.960 52.037 -0.032 0.000 0.627 45 A CB -0.931 18.070 19.000 0.003 0.000 0.818 45 A HN 0.550 nan 8.150 nan 0.000 0.445 46 D N -0.632 119.746 120.400 -0.037 0.000 2.104 46 D HA -0.183 4.457 4.640 0.001 0.000 0.194 46 D C 1.915 178.193 176.300 -0.038 0.000 0.994 46 D CA 1.577 55.559 54.000 -0.029 0.000 0.830 46 D CB -0.416 40.367 40.800 -0.029 0.000 0.959 46 D HN 0.741 nan 8.370 nan 0.000 0.452 47 E N 0.325 120.492 120.200 -0.054 0.000 2.058 47 E HA -0.167 4.183 4.350 0.001 0.000 0.194 47 E C 2.295 178.839 176.600 -0.094 0.000 0.997 47 E CA 0.751 57.115 56.400 -0.060 0.000 0.801 47 E CB -0.130 29.533 29.700 -0.062 0.000 0.746 47 E HN 0.231 nan 8.360 nan 0.000 0.450 48 L N 0.845 121.964 121.223 -0.175 0.000 2.046 48 L HA -0.171 4.169 4.340 0.001 0.000 0.208 48 L C 2.382 179.162 176.870 -0.150 0.000 1.077 48 L CA 0.930 55.541 54.840 -0.383 0.000 0.747 48 L CB -0.615 41.048 42.059 -0.661 0.000 0.896 48 L HN 0.177 nan 8.230 nan 0.000 0.432 49 N N 0.465 119.136 118.700 -0.049 0.000 2.309 49 N HA -0.186 4.554 4.740 0.001 0.000 0.182 49 N C 1.779 177.312 175.510 0.039 0.000 1.018 49 N CA 1.038 54.111 53.050 0.038 0.000 0.876 49 N CB -0.087 38.426 38.487 0.043 0.000 0.972 49 N HN 0.357 nan 8.380 nan 0.000 0.434 50 K N 1.268 121.676 120.400 0.014 0.000 2.097 50 K HA -0.165 4.155 4.320 0.001 0.000 0.206 50 K C 1.846 178.468 176.600 0.036 0.000 1.049 50 K CA 1.222 57.520 56.287 0.019 0.000 0.933 50 K CB 0.080 32.582 32.500 0.004 0.000 0.717 50 K HN -0.070 nan 8.250 nan 0.000 0.442 51 E N 0.575 120.806 120.200 0.051 0.000 2.028 51 E HA -0.067 4.284 4.350 0.001 0.000 0.191 51 E C -0.198 176.468 176.600 0.110 0.000 0.988 51 E CA 1.281 57.736 56.400 0.092 0.000 0.799 51 E CB 0.313 30.102 29.700 0.147 0.000 0.755 51 E HN 0.140 nan 8.360 nan 0.000 0.447 52 R N 0.184 120.777 120.500 0.155 0.000 2.500 52 R HA 0.298 4.639 4.340 0.001 0.000 0.299 52 R C -1.072 175.297 176.300 0.115 0.000 1.038 52 R CA -0.419 55.749 56.100 0.113 0.000 0.903 52 R CB 1.829 32.178 30.300 0.082 0.000 1.177 52 R HN -0.018 nan 8.270 nan 0.000 0.455 53 S N 2.196 117.942 115.700 0.077 0.000 2.560 53 S HA -0.003 4.468 4.470 0.001 0.000 0.284 53 S C 0.570 175.230 174.600 0.099 0.000 1.327 53 S CA 0.206 58.452 58.200 0.077 0.000 1.055 53 S CB 0.170 63.403 63.200 0.055 0.000 0.868 53 S HN 0.772 nan 8.310 nan 0.000 0.506 54 N N 1.275 120.047 118.700 0.121 0.000 2.754 54 N HA -0.135 4.605 4.740 0.001 0.000 0.248 54 N C 0.477 176.142 175.510 0.259 0.000 1.093 54 N CA 1.307 54.461 53.050 0.173 0.000 0.699 54 N CB -2.002 36.567 38.487 0.136 0.000 1.016 54 N HN 0.843 nan 8.380 nan 0.000 0.552 55 T N -4.322 110.373 114.554 0.235 0.000 3.040 55 T HA 0.623 4.973 4.350 0.001 0.000 0.266 55 T C 0.351 175.191 174.700 0.233 0.000 1.005 55 T CA 0.434 62.642 62.100 0.179 0.000 0.906 55 T CB 0.852 69.833 68.868 0.189 0.000 1.082 55 T HN 0.497 nan 8.240 nan 0.000 0.531 56 A N 1.200 124.216 122.820 0.326 0.000 2.488 56 A HA 0.807 5.127 4.320 0.001 0.000 0.298 56 A C -0.680 177.071 177.584 0.279 0.000 1.044 56 A CA -0.674 51.542 52.037 0.299 0.000 0.693 56 A CB 1.838 20.896 19.000 0.097 0.000 1.272 56 A HN 1.026 nan 8.150 nan 0.000 0.402 57 V N 0.064 120.144 119.914 0.275 0.000 3.130 57 V HA 0.942 5.063 4.120 0.001 0.000 0.310 57 V C -0.092 176.084 176.094 0.137 0.000 1.158 57 V CA -0.464 61.916 62.300 0.133 0.000 1.029 57 V CB 1.221 33.054 31.823 0.017 0.000 1.057 57 V HN 1.808 nan 8.190 nan 0.000 0.436 58 V N -0.493 119.493 119.914 0.119 0.000 2.850 58 V HA 0.886 5.006 4.120 0.001 0.000 0.315 58 V C -0.127 176.079 176.094 0.188 0.000 1.064 58 V CA -0.405 62.006 62.300 0.184 0.000 0.979 58 V CB 1.244 33.190 31.823 0.205 0.000 1.039 58 V HN 1.587 nan 8.190 nan 0.000 0.452 59 C N 4.277 123.699 119.300 0.203 0.000 2.599 59 C HA 0.452 4.913 4.460 0.001 0.000 0.354 59 C C -0.537 174.378 174.990 -0.125 0.000 1.092 59 C CA -0.301 58.769 59.018 0.087 0.000 1.280 59 C CB 0.994 28.805 27.740 0.118 0.000 1.829 59 C HN 1.104 nan 8.230 nan 0.000 0.454 60 Q N 3.204 122.821 119.800 -0.305 0.000 2.261 60 Q HA 0.705 5.045 4.340 0.001 0.000 0.252 60 Q C -0.502 175.377 176.000 -0.202 0.000 0.915 60 Q CA 0.279 55.674 55.803 -0.681 0.000 0.915 60 Q CB 1.742 30.123 28.738 -0.594 0.000 1.204 60 Q HN 1.049 nan 8.270 nan 0.000 0.421 61 A N 3.642 126.412 122.820 -0.083 0.000 2.577 61 A HA 0.293 4.614 4.320 0.001 0.000 0.297 61 A C -1.565 176.106 177.584 0.145 0.000 1.060 61 A CA -0.787 51.310 52.037 0.100 0.000 0.697 61 A CB 1.340 20.415 19.000 0.125 0.000 1.281 61 A HN 0.670 nan 8.150 nan 0.000 0.402 62 D N 1.578 121.982 120.400 0.007 0.000 2.277 62 D HA 0.449 5.089 4.640 0.001 0.000 0.249 62 D C 0.324 176.529 176.300 -0.158 0.000 1.134 62 D CA -0.063 53.773 54.000 -0.274 0.000 0.863 62 D CB 0.954 41.656 40.800 -0.163 0.000 1.143 62 D HN 0.392 nan 8.370 nan 0.000 0.458 63 L N 2.803 123.913 121.223 -0.187 0.000 2.700 63 L HA 0.137 4.477 4.340 0.001 0.000 0.234 63 L C 0.699 177.525 176.870 -0.074 0.000 1.156 63 L CA -0.150 54.625 54.840 -0.107 0.000 0.946 63 L CB 0.113 42.110 42.059 -0.103 0.000 1.216 63 L HN 0.276 nan 8.230 nan 0.000 0.493 64 T N 0.677 115.178 114.554 -0.088 0.000 2.946 64 T HA -0.059 4.292 4.350 0.001 0.000 0.311 64 T C 0.437 175.127 174.700 -0.016 0.000 1.063 64 T CA 0.040 62.120 62.100 -0.034 0.000 1.139 64 T CB 0.403 69.258 68.868 -0.022 0.000 0.994 64 T HN 0.124 nan 8.240 nan 0.000 0.547 65 N N 1.857 120.557 118.700 -0.001 0.000 2.492 65 N HA 0.290 5.030 4.740 0.001 0.000 0.262 65 N C -0.305 175.209 175.510 0.007 0.000 1.202 65 N CA 0.236 53.289 53.050 0.005 0.000 0.926 65 N CB 0.334 38.825 38.487 0.006 0.000 1.078 65 N HN 0.805 nan 8.380 nan 0.000 0.454 66 S N 1.989 117.694 115.700 0.008 0.000 2.655 66 S HA 0.315 4.786 4.470 0.001 0.000 0.266 66 S C 0.060 174.667 174.600 0.012 0.000 1.149 66 S CA -0.912 57.293 58.200 0.009 0.000 0.818 66 S CB 0.417 63.622 63.200 0.008 0.000 1.130 66 S HN 0.435 nan 8.310 nan 0.000 0.476 67 N N 0.542 119.248 118.700 0.011 0.000 2.520 67 N HA -0.026 4.715 4.740 0.001 0.000 0.185 67 N C 1.592 177.108 175.510 0.011 0.000 1.068 67 N CA 1.408 54.465 53.050 0.012 0.000 0.911 67 N CB -0.398 38.095 38.487 0.010 0.000 0.961 67 N HN 0.814 nan 8.380 nan 0.000 0.446 68 V N -2.338 117.581 119.914 0.009 0.000 3.621 68 V HA 0.193 4.313 4.120 0.001 0.000 0.285 68 V C 1.839 177.935 176.094 0.004 0.000 1.346 68 V CA -0.030 62.273 62.300 0.006 0.000 1.104 68 V CB -0.425 31.402 31.823 0.006 0.000 0.913 68 V HN -0.047 nan 8.190 nan 0.000 0.432 69 L N 1.709 122.935 121.223 0.005 0.000 2.042 69 L HA 0.067 4.408 4.340 0.001 0.000 0.210 69 L C -0.074 176.797 176.870 0.002 0.000 1.076 69 L CA 2.560 57.400 54.840 0.001 0.000 0.749 69 L CB -1.558 40.505 42.059 0.006 0.000 0.893 69 L HN 0.275 nan 8.230 nan 0.000 0.432 70 P HA -0.179 nan 4.420 nan 0.000 0.215 70 P C 1.587 178.881 177.300 -0.009 0.000 1.153 70 P CA 2.138 65.239 63.100 0.003 0.000 0.853 70 P CB -0.232 31.476 31.700 0.013 0.000 0.788 71 A N -0.744 122.073 122.820 -0.005 0.000 1.902 71 A HA -0.179 4.141 4.320 0.001 0.000 0.217 71 A C 2.375 179.955 177.584 -0.007 0.000 1.181 71 A CA 2.176 54.209 52.037 -0.007 0.000 0.623 71 A CB -1.562 17.436 19.000 -0.003 0.000 0.818 71 A HN 0.125 nan 8.150 nan 0.000 0.443 72 S N -0.966 114.730 115.700 -0.007 0.000 2.368 72 S HA -0.196 4.274 4.470 0.001 0.000 0.225 72 S C 1.953 176.543 174.600 -0.016 0.000 1.030 72 S CA 1.458 59.653 58.200 -0.008 0.000 0.999 72 S CB -0.650 62.542 63.200 -0.013 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.225 120.509 119.300 -0.026 0.000 2.446 73 C HA -0.009 4.451 4.460 0.001 0.000 0.277 73 C C 2.665 177.648 174.990 -0.013 0.000 1.275 73 C CA 0.454 59.451 59.018 -0.035 0.000 1.727 73 C CB -1.148 26.566 27.740 -0.043 0.000 2.010 73 C HN 0.667 nan 8.230 nan 0.000 0.486 74 E N 0.908 121.099 120.200 -0.014 0.000 2.085 74 E HA -0.286 4.064 4.350 0.001 0.000 0.194 74 E C 2.037 178.644 176.600 0.012 0.000 0.994 74 E CA 1.642 58.038 56.400 -0.007 0.000 0.801 74 E CB -0.083 29.604 29.700 -0.021 0.000 0.743 74 E HN 0.594 nan 8.360 nan 0.000 0.453 75 E N 0.673 120.879 120.200 0.011 0.000 2.072 75 E HA -0.159 4.191 4.350 0.001 0.000 0.191 75 E C 1.855 178.481 176.600 0.044 0.000 0.985 75 E CA 1.216 57.629 56.400 0.022 0.000 0.801 75 E CB -0.281 29.428 29.700 0.015 0.000 0.750 75 E HN 0.383 nan 8.360 nan 0.000 0.452 76 I N 0.375 120.971 120.570 0.042 0.000 2.127 76 I HA -0.272 3.898 4.170 0.001 0.000 0.241 76 I C 1.998 178.175 176.117 0.100 0.000 1.075 76 I CA 0.789 62.127 61.300 0.063 0.000 1.334 76 I CB -0.315 37.697 38.000 0.020 0.000 1.040 76 I HN 0.201 nan 8.210 nan 0.000 0.405 77 I N 0.766 121.403 120.570 0.113 0.000 2.179 77 I HA -0.264 3.907 4.170 0.001 0.000 0.242 77 I C 2.209 178.485 176.117 0.264 0.000 1.088 77 I CA 1.568 62.988 61.300 0.200 0.000 1.357 77 I CB -1.708 36.414 38.000 0.203 0.000 1.051 77 I HN 0.319 nan 8.210 nan 0.000 0.409 78 N N 0.971 119.770 118.700 0.166 0.000 2.149 78 N HA -0.137 4.604 4.740 0.001 0.000 0.188 78 N C 1.998 177.596 175.510 0.148 0.000 1.019 78 N CA 1.390 54.530 53.050 0.150 0.000 0.857 78 N CB -0.321 38.197 38.487 0.051 0.000 0.997 78 N HN 0.260 nan 8.380 nan 0.000 0.426 79 S N -0.168 115.591 115.700 0.098 0.000 2.402 79 S HA -0.102 4.369 4.470 0.001 0.000 0.229 79 S C 2.219 176.821 174.600 0.002 0.000 1.021 79 S CA 0.541 58.765 58.200 0.040 0.000 0.974 79 S CB -0.421 62.803 63.200 0.040 0.000 0.800 79 S HN 0.510 nan 8.310 nan 0.000 0.484 80 C N 0.952 120.295 119.300 0.072 0.000 2.432 80 C HA -0.046 4.414 4.460 0.001 0.000 0.277 80 C C 2.233 177.198 174.990 -0.042 0.000 1.249 80 C CA 0.568 59.614 59.018 0.047 0.000 1.725 80 C CB -1.602 26.182 27.740 0.073 0.000 2.028 80 C HN 0.581 nan 8.230 nan 0.000 0.477 81 F N 1.001 120.967 119.950 0.026 0.000 2.171 81 F HA -0.043 4.485 4.527 0.000 0.000 0.300 81 F C 2.692 178.471 175.800 -0.036 0.000 1.090 81 F CA 1.612 59.618 58.000 0.009 0.000 1.293 81 F CB -0.514 38.481 39.000 -0.009 0.000 1.013 81 F HN 0.164 nan 8.300 nan 0.000 0.486 82 R N -0.042 120.518 120.500 0.099 0.000 2.081 82 R HA -0.134 4.206 4.340 0.001 0.000 0.235 82 R C 2.411 178.641 176.300 -0.118 0.000 1.131 82 R CA 1.316 57.416 56.100 -0.001 0.000 0.960 82 R CB -0.801 29.488 30.300 -0.019 0.000 0.856 82 R HN 0.303 nan 8.270 nan 0.000 0.436 83 A N 0.122 122.754 122.820 -0.314 0.000 1.897 83 A HA -0.070 4.250 4.320 0.001 0.000 0.215 83 A C 1.313 178.546 177.584 -0.584 0.000 1.181 83 A CA 1.162 52.794 52.037 -0.675 0.000 0.620 83 A CB -0.048 18.140 19.000 -1.352 0.000 0.821 83 A HN 0.259 nan 8.150 nan 0.000 0.443 84 F N -2.277 117.674 119.950 0.002 0.000 2.784 84 F HA 0.406 4.933 4.527 0.001 0.000 0.323 84 F C 1.720 177.497 175.800 -0.038 0.000 1.085 84 F CA -0.187 57.798 58.000 -0.025 0.000 1.196 84 F CB -0.048 38.924 39.000 -0.047 0.000 1.053 84 F HN 0.342 nan 8.300 nan 0.000 0.578 85 G N 1.651 110.516 108.800 0.108 0.000 2.162 85 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 85 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 85 G C 0.315 175.264 174.900 0.082 0.000 0.976 85 G CA 0.402 45.581 45.100 0.131 0.000 0.655 85 G HN 0.597 nan 8.290 nan 0.000 0.533 86 R N -2.463 117.898 120.500 -0.233 0.000 2.728 86 R HA 0.654 4.995 4.340 0.001 0.000 0.274 86 R C -1.509 174.297 176.300 -0.822 0.000 1.032 86 R CA -0.459 55.347 56.100 -0.491 0.000 0.866 86 R CB 0.835 31.055 30.300 -0.135 0.000 1.263 86 R HN 0.780 nan 8.270 nan 0.000 0.475 87 C N 1.766 120.609 119.300 -0.761 0.000 2.789 87 C HA 0.393 4.853 4.460 0.001 0.000 0.367 87 C C -0.409 174.530 174.990 -0.086 0.000 1.062 87 C CA -0.331 58.452 59.018 -0.392 0.000 1.297 87 C CB 0.456 27.907 27.740 -0.482 0.000 1.794 87 C HN 1.030 nan 8.230 nan 0.000 0.474 88 D N 2.101 122.569 120.400 0.112 0.000 2.324 88 D HA 0.213 4.853 4.640 0.001 0.000 0.212 88 D C 0.085 176.627 176.300 0.404 0.000 0.984 88 D CA 0.760 54.898 54.000 0.229 0.000 0.885 88 D CB 0.548 41.464 40.800 0.194 0.000 0.996 88 D HN 0.377 nan 8.370 nan 0.000 0.505 89 V N 1.195 121.301 119.914 0.321 0.000 2.760 89 V HA 0.410 4.530 4.120 0.001 0.000 0.309 89 V C -1.511 174.577 176.094 -0.010 0.000 1.077 89 V CA -0.988 61.359 62.300 0.079 0.000 0.910 89 V CB 2.642 34.410 31.823 -0.091 0.000 1.008 89 V HN -0.049 nan 8.190 nan 0.000 0.424 90 L N 5.972 127.026 121.223 -0.282 0.000 2.356 90 L HA 0.788 5.128 4.340 0.001 0.000 0.277 90 L C -0.881 175.857 176.870 -0.220 0.000 0.996 90 L CA -0.153 54.532 54.840 -0.259 0.000 0.822 90 L CB 1.944 43.715 42.059 -0.480 0.000 1.256 90 L HN 0.425 nan 8.230 nan 0.000 0.413 91 V N 5.116 124.951 119.914 -0.132 0.000 2.334 91 V HA 0.460 4.581 4.120 0.001 0.000 0.281 91 V C -0.228 175.822 176.094 -0.074 0.000 1.016 91 V CA -0.703 61.534 62.300 -0.105 0.000 0.832 91 V CB 1.237 33.010 31.823 -0.084 0.000 0.999 91 V HN 0.713 nan 8.190 nan 0.000 0.439 92 N N 3.980 122.632 118.700 -0.080 0.000 2.602 92 N HA 0.138 4.879 4.740 0.001 0.000 0.238 92 N C 0.669 176.159 175.510 -0.032 0.000 1.084 92 N CA 0.093 53.108 53.050 -0.059 0.000 0.952 92 N CB 1.014 39.462 38.487 -0.066 0.000 1.244 92 N HN 0.788 nan 8.380 nan 0.000 0.512 93 N N 1.367 120.062 118.700 -0.009 0.000 2.510 93 N HA 0.074 4.814 4.740 0.001 0.000 0.186 93 N C 0.253 175.787 175.510 0.041 0.000 1.051 93 N CA -0.155 52.903 53.050 0.013 0.000 0.877 93 N CB 0.285 38.783 38.487 0.019 0.000 1.183 93 N HN 0.385 nan 8.380 nan 0.000 0.443 94 A N 0.210 123.068 122.820 0.063 0.000 2.561 94 A HA 0.407 4.727 4.320 0.001 0.000 0.234 94 A C 0.022 177.658 177.584 0.086 0.000 1.055 94 A CA 0.450 52.548 52.037 0.102 0.000 0.756 94 A CB -0.077 19.002 19.000 0.131 0.000 0.986 94 A HN 0.294 nan 8.150 nan 0.000 0.505 95 S N 0.516 116.286 115.700 0.117 0.000 2.584 95 S HA 0.564 5.034 4.470 0.001 0.000 0.280 95 S C -0.593 174.119 174.600 0.186 0.000 1.162 95 S CA 0.052 58.338 58.200 0.143 0.000 0.951 95 S CB 0.771 64.063 63.200 0.153 0.000 1.108 95 S HN 2.031 nan 8.310 nan 0.000 0.464 96 A N 3.513 126.450 122.820 0.194 0.000 2.327 96 A HA 0.820 5.140 4.320 0.001 0.000 0.283 96 A C -0.865 176.873 177.584 0.257 0.000 1.127 96 A CA -0.339 51.828 52.037 0.218 0.000 0.810 96 A CB 0.188 19.289 19.000 0.168 0.000 1.066 96 A HN 1.260 nan 8.150 nan 0.000 0.492 97 F N 3.824 123.809 119.950 0.057 0.000 2.730 97 F HA 0.594 5.121 4.527 -0.000 0.000 0.335 97 F C -1.448 174.431 175.800 0.132 0.000 1.212 97 F CA -0.621 57.351 58.000 -0.047 0.000 1.016 97 F CB 1.189 40.091 39.000 -0.165 0.000 1.290 97 F HN 0.739 nan 8.300 nan 0.000 0.495 98 Y N 4.203 124.272 120.300 -0.386 0.000 2.620 98 Y HA 0.675 5.226 4.550 0.001 0.000 0.331 98 Y C -3.315 172.001 175.900 -0.973 0.000 1.173 98 Y CA -2.869 54.914 58.100 -0.529 0.000 1.076 98 Y CB 0.489 38.804 38.460 -0.241 0.000 1.336 98 Y HN 0.276 nan 8.280 nan 0.000 0.459 99 P HA 0.250 nan 4.420 nan 0.000 0.274 99 P C -0.388 176.687 177.300 -0.375 0.000 1.231 99 P CA -0.085 62.325 63.100 -1.149 0.000 0.790 99 P CB 1.265 32.483 31.700 -0.804 0.000 0.951 100 T N -1.586 112.784 114.554 -0.306 0.000 3.305 100 T HA 0.388 4.739 4.350 0.001 0.000 0.348 100 T C -2.758 171.892 174.700 -0.083 0.000 1.394 100 T CA -2.149 59.885 62.100 -0.109 0.000 1.549 100 T CB -0.056 68.772 68.868 -0.066 0.000 0.962 100 T HN 0.117 nan 8.240 nan 0.000 0.609 101 P HA 0.237 nan 4.420 nan 0.000 0.267 101 P C 0.898 178.187 177.300 -0.018 0.000 1.200 101 P CA -0.517 62.560 63.100 -0.038 0.000 0.772 101 P CB 0.917 32.599 31.700 -0.031 0.000 0.855 102 L N 1.116 122.336 121.223 -0.005 0.000 2.240 102 L HA 0.018 4.358 4.340 0.001 0.000 0.211 102 L C 0.976 177.845 176.870 -0.001 0.000 1.106 102 L CA 0.851 55.691 54.840 -0.001 0.000 0.793 102 L CB -0.061 42.001 42.059 0.006 0.000 0.927 102 L HN 0.176 nan 8.230 nan 0.000 0.446 114 K N 2.319 122.683 120.400 -0.060 0.000 2.350 114 K HA 0.490 4.811 4.320 0.001 0.000 0.279 114 K C 1.264 177.855 176.600 -0.014 0.000 1.027 114 K CA 0.148 56.411 56.287 -0.041 0.000 0.969 114 K CB 0.616 33.074 32.500 -0.070 0.000 0.954 114 K HN 0.280 nan 8.250 nan 0.000 0.474 115 T N -0.046 114.508 114.554 -0.000 0.000 2.860 115 T HA 0.000 4.351 4.350 0.001 0.000 0.299 115 T C 1.213 175.925 174.700 0.019 0.000 1.045 115 T CA -0.610 61.493 62.100 0.007 0.000 1.071 115 T CB 1.278 70.151 68.868 0.008 0.000 0.985 115 T HN 0.324 nan 8.240 nan 0.000 0.537 116 V N 1.851 121.774 119.914 0.016 0.000 2.490 116 V HA -0.147 3.973 4.120 0.001 0.000 0.250 116 V C 2.769 178.879 176.094 0.026 0.000 1.061 116 V CA 2.341 64.655 62.300 0.022 0.000 1.064 116 V CB -0.976 30.855 31.823 0.012 0.000 0.670 116 V HN 1.013 nan 8.190 nan 0.000 0.461 117 E N -0.931 119.281 120.200 0.020 0.000 2.110 117 E HA -0.225 4.126 4.350 0.001 0.000 0.193 117 E C 2.042 178.660 176.600 0.030 0.000 0.988 117 E CA 1.957 58.368 56.400 0.019 0.000 0.804 117 E CB -1.089 28.619 29.700 0.013 0.000 0.745 117 E HN 0.573 nan 8.360 nan 0.000 0.458 118 T N 1.637 116.213 114.554 0.038 0.000 2.777 118 T HA -0.135 4.215 4.350 0.001 0.000 0.266 118 T C 1.969 176.726 174.700 0.094 0.000 1.040 118 T CA 1.611 63.744 62.100 0.055 0.000 1.141 118 T CB -0.126 68.770 68.868 0.047 0.000 0.868 118 T HN 0.277 nan 8.240 nan 0.000 0.444 119 Q N 0.274 120.140 119.800 0.111 0.000 2.084 119 Q HA -0.071 4.269 4.340 0.001 0.000 0.202 119 Q C 2.569 178.614 176.000 0.075 0.000 0.978 119 Q CA 1.156 57.061 55.803 0.170 0.000 0.844 119 Q CB -0.429 28.410 28.738 0.169 0.000 0.898 119 Q HN 0.342 nan 8.270 nan 0.000 0.426 120 V N 1.177 121.116 119.914 0.041 0.000 2.255 120 V HA -0.314 3.807 4.120 0.001 0.000 0.247 120 V C 2.329 178.432 176.094 0.015 0.000 1.051 120 V CA 1.960 64.268 62.300 0.013 0.000 1.018 120 V CB -1.071 30.756 31.823 0.007 0.000 0.641 120 V HN 0.424 nan 8.190 nan 0.000 0.445 121 A N -0.567 122.269 122.820 0.027 0.000 1.908 121 A HA -0.263 4.058 4.320 0.001 0.000 0.218 121 A C 2.183 179.786 177.584 0.030 0.000 1.181 121 A CA 2.085 54.136 52.037 0.024 0.000 0.627 121 A CB -0.462 18.555 19.000 0.027 0.000 0.818 121 A HN 0.658 nan 8.150 nan 0.000 0.445 122 E N -0.447 119.789 120.200 0.060 0.000 2.046 122 E HA -0.074 4.276 4.350 0.001 0.000 0.190 122 E C 2.029 178.652 176.600 0.039 0.000 0.982 122 E CA 1.089 57.536 56.400 0.078 0.000 0.800 122 E CB -0.230 29.581 29.700 0.185 0.000 0.756 122 E HN 0.607 nan 8.360 nan 0.000 0.449 123 L N 0.728 121.945 121.223 -0.010 0.000 2.044 123 L HA -0.131 4.209 4.340 0.001 0.000 0.205 123 L C 2.320 179.179 176.870 -0.018 0.000 1.075 123 L CA 0.494 55.303 54.840 -0.052 0.000 0.747 123 L CB -0.186 41.788 42.059 -0.141 0.000 0.903 123 L HN 0.179 nan 8.230 nan 0.000 0.435 124 I N -0.091 120.466 120.570 -0.021 0.000 2.406 124 I HA -0.076 4.095 4.170 0.001 0.000 0.249 124 I C 2.609 178.718 176.117 -0.013 0.000 1.122 124 I CA 1.347 62.632 61.300 -0.025 0.000 1.431 124 I CB -1.954 36.029 38.000 -0.028 0.000 1.087 124 I HN 0.198 nan 8.210 nan 0.000 0.424 125 G N 1.463 110.261 108.800 -0.002 0.000 2.453 125 G HA2 -0.283 3.678 3.960 0.001 0.000 0.215 125 G HA3 -0.283 3.678 3.960 0.001 0.000 0.215 125 G C 1.742 176.644 174.900 0.002 0.000 1.201 125 G CA 1.919 47.021 45.100 0.003 0.000 0.784 125 G HN 0.456 nan 8.290 nan 0.000 0.545 126 T N -0.858 113.702 114.554 0.009 0.000 2.777 126 T HA -0.081 4.269 4.350 0.001 0.000 0.266 126 T C 2.037 176.746 174.700 0.015 0.000 1.040 126 T CA 1.405 63.514 62.100 0.015 0.000 1.141 126 T CB -0.268 68.629 68.868 0.048 0.000 0.868 126 T HN 0.201 nan 8.240 nan 0.000 0.444 127 N N 1.199 119.907 118.700 0.013 0.000 2.446 127 N HA 0.293 5.034 4.740 0.001 0.000 0.179 127 N C 1.547 177.043 175.510 -0.023 0.000 1.054 127 N CA 1.037 54.083 53.050 -0.007 0.000 0.905 127 N CB 0.295 38.758 38.487 -0.040 0.000 0.973 127 N HN 0.671 nan 8.380 nan 0.000 0.448 128 A N -0.180 122.633 122.820 -0.012 0.000 1.690 128 A HA 0.294 4.615 4.320 0.001 0.000 0.213 128 A C 1.806 179.412 177.584 0.036 0.000 1.785 128 A CA -0.214 51.821 52.037 -0.004 0.000 1.230 128 A CB -0.138 18.843 19.000 -0.031 0.000 1.175 128 A HN -0.003 nan 8.150 nan 0.000 0.468 129 I N 0.918 121.506 120.570 0.030 0.000 2.233 129 I HA -0.156 4.014 4.170 0.001 0.000 0.243 129 I C 2.903 179.099 176.117 0.132 0.000 1.093 129 I CA 1.202 62.551 61.300 0.081 0.000 1.380 129 I CB -0.234 37.789 38.000 0.038 0.000 1.067 129 I HN 0.362 nan 8.210 nan 0.000 0.413 130 A N 1.361 124.213 122.820 0.053 0.000 1.883 130 A HA -0.125 4.195 4.320 0.001 0.000 0.217 130 A C 0.086 177.675 177.584 0.009 0.000 1.186 130 A CA 1.791 53.837 52.037 0.015 0.000 0.624 130 A CB -1.977 17.002 19.000 -0.035 0.000 0.822 130 A HN 0.244 nan 8.150 nan 0.000 0.444 131 P HA -0.204 nan 4.420 nan 0.000 0.216 131 P C 1.510 178.833 177.300 0.038 0.000 1.153 131 P CA 1.399 64.501 63.100 0.003 0.000 0.858 131 P CB -0.187 31.516 31.700 0.006 0.000 0.789 132 F N 0.073 119.996 119.950 -0.045 0.000 2.102 132 F HA -0.178 4.350 4.527 0.002 0.000 0.298 132 F C 1.928 177.713 175.800 -0.026 0.000 1.105 132 F CA 1.546 59.525 58.000 -0.034 0.000 1.239 132 F CB -0.987 37.995 39.000 -0.029 0.000 0.991 132 F HN -0.251 nan 8.300 nan 0.000 0.474 133 L N -0.063 121.069 121.223 -0.151 0.000 2.056 133 L HA -0.206 4.134 4.340 0.001 0.000 0.207 133 L C 2.504 179.254 176.870 -0.199 0.000 1.078 133 L CA 1.118 55.805 54.840 -0.255 0.000 0.749 133 L CB -0.775 41.263 42.059 -0.035 0.000 0.901 133 L HN 0.240 nan 8.230 nan 0.000 0.433 134 L N -0.877 120.278 121.223 -0.113 0.000 2.083 134 L HA -0.198 4.143 4.340 0.001 0.000 0.209 134 L C 2.614 179.451 176.870 -0.055 0.000 1.083 134 L CA 1.396 56.196 54.840 -0.067 0.000 0.752 134 L CB -0.818 41.203 42.059 -0.064 0.000 0.899 134 L HN 0.249 nan 8.230 nan 0.000 0.433 135 T N -0.485 113.995 114.554 -0.123 0.000 2.708 135 T HA -0.212 4.139 4.350 0.001 0.000 0.266 135 T C 1.951 176.590 174.700 -0.102 0.000 1.037 135 T CA 1.427 63.459 62.100 -0.112 0.000 1.146 135 T CB -0.170 68.619 68.868 -0.131 0.000 0.865 135 T HN 0.206 nan 8.240 nan 0.000 0.435 136 M N 0.989 120.422 119.600 -0.277 0.000 2.065 136 M HA -0.139 4.342 4.480 0.001 0.000 0.259 136 M C 2.702 178.920 176.300 -0.136 0.000 1.069 136 M CA 1.553 56.686 55.300 -0.277 0.000 1.110 136 M CB -0.487 31.850 32.600 -0.439 0.000 1.328 136 M HN 0.170 nan 8.290 nan 0.000 0.405 137 S N 0.164 115.806 115.700 -0.097 0.000 2.368 137 S HA -0.146 4.324 4.470 0.001 0.000 0.225 137 S C 1.594 176.214 174.600 0.034 0.000 1.030 137 S CA 1.239 59.416 58.200 -0.039 0.000 0.999 137 S CB -0.529 62.660 63.200 -0.018 0.000 0.844 137 S HN 0.422 nan 8.310 nan 0.000 0.459 138 F N 2.593 122.513 119.950 -0.050 0.000 2.091 138 F HA -0.214 4.314 4.527 0.001 0.000 0.299 138 F C 2.332 178.118 175.800 -0.023 0.000 1.103 138 F CA 1.355 59.360 58.000 0.008 0.000 1.228 138 F CB -0.679 38.314 39.000 -0.010 0.000 0.984 138 F HN 0.183 nan 8.300 nan 0.000 0.477 139 A N -0.442 122.451 122.820 0.122 0.000 1.898 139 A HA -0.233 4.088 4.320 0.001 0.000 0.216 139 A C 2.077 179.543 177.584 -0.196 0.000 1.181 139 A CA 1.682 53.679 52.037 -0.067 0.000 0.620 139 A CB -1.001 17.928 19.000 -0.119 0.000 0.819 139 A HN 0.531 nan 8.150 nan 0.000 0.442 140 Q N -0.427 119.276 119.800 -0.162 0.000 2.124 140 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 140 Q C 2.072 177.964 176.000 -0.180 0.000 0.977 140 Q CA 1.372 57.077 55.803 -0.163 0.000 0.850 140 Q CB -0.140 28.518 28.738 -0.134 0.000 0.901 140 Q HN 0.469 nan 8.270 nan 0.000 0.429 141 R N 0.173 120.547 120.500 -0.210 0.000 2.189 141 R HA 0.020 4.361 4.340 0.001 0.000 0.218 141 R C 0.063 176.209 176.300 -0.257 0.000 1.074 141 R CA 0.394 56.297 56.100 -0.330 0.000 0.991 141 R CB -0.074 29.932 30.300 -0.490 0.000 0.883 141 R HN 0.362 nan 8.270 nan 0.000 0.457 142 Q N 1.624 121.308 119.800 -0.193 0.000 2.324 142 Q HA 0.078 4.418 4.340 0.001 0.000 0.257 142 Q C 0.208 176.171 176.000 -0.062 0.000 1.080 142 Q CA 0.425 56.159 55.803 -0.116 0.000 0.907 142 Q CB 0.774 29.423 28.738 -0.148 0.000 1.274 142 Q HN -0.085 nan 8.270 nan 0.000 0.434 143 K N 0.925 121.303 120.400 -0.036 0.000 2.761 143 K HA 0.385 4.705 4.320 0.001 0.000 0.196 143 K C 0.098 176.706 176.600 0.013 0.000 1.134 143 K CA -0.095 56.194 56.287 0.003 0.000 1.082 143 K CB 1.651 34.145 32.500 -0.010 0.000 0.768 143 K HN 0.645 nan 8.250 nan 0.000 0.475 153 N N 1.978 120.708 118.700 0.051 0.000 2.750 153 N HA 0.398 5.139 4.740 0.001 0.000 0.253 153 N C -1.556 174.016 175.510 0.102 0.000 1.408 153 N CA -0.207 52.880 53.050 0.062 0.000 0.780 153 N CB -0.114 38.402 38.487 0.047 0.000 1.191 153 N HN 0.542 nan 8.380 nan 0.000 0.511 154 L N 1.290 122.589 121.223 0.125 0.000 2.326 154 L HA 0.607 4.948 4.340 0.001 0.000 0.278 154 L C 0.478 177.446 176.870 0.165 0.000 1.092 154 L CA -0.427 54.542 54.840 0.215 0.000 0.810 154 L CB 1.187 43.406 42.059 0.268 0.000 1.153 154 L HN 0.527 nan 8.230 nan 0.000 0.439 155 S N 2.975 118.750 115.700 0.126 0.000 2.587 155 S HA 0.719 5.190 4.470 0.001 0.000 0.269 155 S C -1.109 173.359 174.600 -0.220 0.000 1.154 155 S CA -0.909 57.271 58.200 -0.034 0.000 0.824 155 S CB 1.578 64.751 63.200 -0.045 0.000 1.118 155 S HN 0.419 nan 8.310 nan 0.000 0.462 156 I N 1.301 121.721 120.570 -0.250 0.000 2.545 156 I HA 0.613 4.783 4.170 0.001 0.000 0.292 156 I C -1.215 174.790 176.117 -0.187 0.000 1.040 156 I CA -1.128 59.980 61.300 -0.319 0.000 1.068 156 I CB 2.256 40.036 38.000 -0.366 0.000 1.251 156 I HN 0.528 nan 8.210 nan 0.000 0.424 157 V N 5.073 124.886 119.914 -0.169 0.000 2.444 157 V HA 0.402 4.522 4.120 0.001 0.000 0.294 157 V C -0.504 175.532 176.094 -0.097 0.000 1.022 157 V CA -0.793 61.440 62.300 -0.113 0.000 0.850 157 V CB 1.722 33.487 31.823 -0.097 0.000 0.992 157 V HN 0.618 nan 8.190 nan 0.000 0.426 158 N N 4.419 123.073 118.700 -0.076 0.000 2.419 158 N HA 0.423 5.164 4.740 0.001 0.000 0.277 158 N C -0.811 174.670 175.510 -0.048 0.000 1.006 158 N CA -0.576 52.438 53.050 -0.061 0.000 0.923 158 N CB 2.123 40.576 38.487 -0.056 0.000 1.140 158 N HN 0.424 nan 8.380 nan 0.000 0.488 159 L N 2.721 123.920 121.223 -0.040 0.000 2.342 159 L HA 0.240 4.581 4.340 0.001 0.000 0.285 159 L C 0.662 177.512 176.870 -0.033 0.000 1.095 159 L CA -0.036 54.785 54.840 -0.032 0.000 0.843 159 L CB -0.394 41.652 42.059 -0.022 0.000 1.201 159 L HN 0.542 nan 8.230 nan 0.000 0.445 160 C N 2.463 121.739 119.300 -0.041 0.000 2.269 160 C HA 0.553 5.013 4.460 0.001 0.000 0.358 160 C C 0.432 175.395 174.990 -0.046 0.000 2.879 160 C CA -0.448 58.536 59.018 -0.058 0.000 1.858 160 C CB 1.611 29.311 27.740 -0.068 0.000 2.419 160 C HN 0.779 nan 8.230 nan 0.000 0.366 161 D N -1.354 119.010 120.400 -0.059 0.000 2.738 161 D HA 0.375 5.015 4.640 0.001 0.000 0.218 161 D C 0.103 176.374 176.300 -0.047 0.000 1.345 161 D CA -0.140 53.839 54.000 -0.034 0.000 0.943 161 D CB 1.476 42.290 40.800 0.023 0.000 1.514 161 D HN 0.533 nan 8.370 nan 0.000 0.585 162 A N 3.796 126.595 122.820 -0.035 0.000 2.121 162 A HA -0.071 4.249 4.320 0.001 0.000 0.218 162 A C 1.516 179.094 177.584 -0.009 0.000 1.154 162 A CA 0.885 52.907 52.037 -0.025 0.000 0.679 162 A CB -0.187 18.804 19.000 -0.015 0.000 0.795 162 A HN 0.558 nan 8.150 nan 0.000 0.458 163 M N 0.425 120.027 119.600 0.004 0.000 2.493 163 M HA 0.063 4.543 4.480 0.001 0.000 0.244 163 M C 1.705 178.036 176.300 0.052 0.000 1.182 163 M CA 0.258 55.582 55.300 0.039 0.000 0.981 163 M CB -0.640 31.992 32.600 0.052 0.000 1.551 163 M HN 0.385 nan 8.290 nan 0.000 0.476 164 V N -1.497 118.413 119.914 -0.007 0.000 2.469 164 V HA -0.184 3.937 4.120 0.001 0.000 0.251 164 V C 1.278 177.453 176.094 0.134 0.000 1.064 164 V CA 1.843 64.121 62.300 -0.037 0.000 1.066 164 V CB -0.698 30.874 31.823 -0.419 0.000 0.667 164 V HN 0.275 nan 8.190 nan 0.000 0.461 165 D N -0.106 120.352 120.400 0.097 0.000 2.339 165 D HA 0.111 4.752 4.640 0.001 0.000 0.217 165 D C 0.771 177.140 176.300 0.115 0.000 1.050 165 D CA 0.488 54.573 54.000 0.141 0.000 0.856 165 D CB 0.302 41.164 40.800 0.103 0.000 0.922 165 D HN 0.648 nan 8.370 nan 0.000 0.518 166 Q N 0.886 120.751 119.800 0.109 0.000 3.230 166 Q HA 0.213 4.554 4.340 0.001 0.000 0.303 166 Q C -2.477 173.598 176.000 0.124 0.000 0.884 166 Q CA -1.215 54.652 55.803 0.107 0.000 0.859 166 Q CB 2.253 31.049 28.738 0.096 0.000 1.432 166 Q HN 0.074 nan 8.270 nan 0.000 0.403 167 P HA 0.144 nan 4.420 nan 0.000 0.276 167 P C -0.255 177.130 177.300 0.143 0.000 1.252 167 P CA -0.454 62.739 63.100 0.154 0.000 0.802 167 P CB 0.964 32.776 31.700 0.187 0.000 1.035 168 C N 1.790 121.144 119.300 0.091 0.000 2.642 168 C HA 0.128 4.588 4.460 0.001 0.000 0.420 168 C C 1.241 176.361 174.990 0.216 0.000 1.349 168 C CA -0.285 58.762 59.018 0.047 0.000 1.821 168 C CB -1.417 26.053 27.740 -0.451 0.000 2.637 168 C HN 0.588 nan 8.230 nan 0.000 0.605 169 M N 4.075 123.813 119.600 0.231 0.000 2.260 169 M HA 0.354 4.835 4.480 0.001 0.000 0.348 169 M C 0.969 177.463 176.300 0.323 0.000 1.342 169 M CA 1.225 56.663 55.300 0.230 0.000 1.040 169 M CB -0.513 32.192 32.600 0.174 0.000 1.810 169 M HN 1.258 nan 8.290 nan 0.000 0.453 170 A N 4.162 127.111 122.820 0.215 0.000 2.945 170 A HA -0.212 4.108 4.320 0.001 0.000 0.251 170 A C 0.113 177.717 177.584 0.034 0.000 1.355 170 A CA 1.206 53.307 52.037 0.107 0.000 0.905 170 A CB -2.726 16.292 19.000 0.030 0.000 1.104 170 A HN 0.793 nan 8.150 nan 0.000 0.733 171 F N 0.443 120.409 119.950 0.026 0.000 2.963 171 F HA 0.318 4.845 4.527 -0.000 0.000 0.321 171 F C 1.695 177.545 175.800 0.084 0.000 1.234 171 F CA 0.600 58.616 58.000 0.027 0.000 1.296 171 F CB 0.271 39.292 39.000 0.036 0.000 0.981 171 F HN 0.183 nan 8.300 nan 0.000 0.507 172 S N 0.323 116.107 115.700 0.141 0.000 2.359 172 S HA -0.206 4.265 4.470 0.001 0.000 0.222 172 S C 2.269 176.913 174.600 0.073 0.000 1.038 172 S CA 1.512 59.768 58.200 0.094 0.000 1.051 172 S CB -0.290 62.934 63.200 0.040 0.000 0.944 172 S HN 0.454 nan 8.310 nan 0.000 0.433 173 L N -0.216 121.028 121.223 0.034 0.000 2.017 173 L HA -0.155 4.185 4.340 0.001 0.000 0.208 173 L C 2.367 179.249 176.870 0.020 0.000 1.073 173 L CA 1.738 56.579 54.840 0.003 0.000 0.745 173 L CB -0.637 41.400 42.059 -0.036 0.000 0.894 173 L HN 0.378 nan 8.230 nan 0.000 0.432 174 Y N 1.228 121.516 120.300 -0.021 0.000 2.114 174 Y HA -0.363 4.187 4.550 0.000 0.000 0.282 174 Y C 2.486 178.451 175.900 0.109 0.000 1.165 174 Y CA 2.261 60.393 58.100 0.053 0.000 1.148 174 Y CB -0.397 38.166 38.460 0.172 0.000 0.972 174 Y HN 0.226 nan 8.280 nan 0.000 0.504 175 N N -0.182 118.524 118.700 0.010 0.000 2.142 175 N HA -0.185 4.555 4.740 0.001 0.000 0.186 175 N C 1.784 177.306 175.510 0.020 0.000 1.023 175 N CA 1.971 55.019 53.050 -0.005 0.000 0.852 175 N CB -0.325 38.281 38.487 0.199 0.000 0.998 175 N HN 0.485 nan 8.380 nan 0.000 0.424 176 M N -0.563 119.040 119.600 0.004 0.000 2.082 176 M HA -0.092 4.389 4.480 0.001 0.000 0.258 176 M C 2.187 178.467 176.300 -0.034 0.000 1.069 176 M CA 1.882 57.176 55.300 -0.010 0.000 1.102 176 M CB -0.767 31.816 32.600 -0.029 0.000 1.336 176 M HN 0.304 nan 8.290 nan 0.000 0.404 177 G N 0.440 109.180 108.800 -0.101 0.000 2.446 177 G HA2 -0.211 3.749 3.960 0.001 0.000 0.217 177 G HA3 -0.211 3.749 3.960 0.001 0.000 0.217 177 G C 1.680 176.491 174.900 -0.147 0.000 1.168 177 G CA 0.856 45.885 45.100 -0.119 0.000 0.771 177 G HN 0.250 nan 8.290 nan 0.000 0.551 178 K N 0.115 120.354 120.400 -0.268 0.000 2.057 178 K HA -0.025 4.295 4.320 0.001 0.000 0.206 178 K C 2.101 178.604 176.600 -0.162 0.000 1.050 178 K CA 0.767 56.900 56.287 -0.256 0.000 0.935 178 K CB -0.663 31.600 32.500 -0.395 0.000 0.715 178 K HN 0.440 nan 8.250 nan 0.000 0.439 179 H N 0.579 119.573 119.070 -0.127 0.000 2.319 179 H HA -0.084 4.473 4.556 0.002 0.000 0.299 179 H C 1.961 177.249 175.328 -0.067 0.000 1.092 179 H CA 1.637 57.639 56.048 -0.076 0.000 1.302 179 H CB 0.060 29.786 29.762 -0.059 0.000 1.373 179 H HN 0.207 nan 8.280 nan 0.000 0.497 180 A N 1.075 123.922 122.820 0.045 0.000 1.940 180 A HA -0.163 4.157 4.320 0.001 0.000 0.219 180 A C 2.495 180.068 177.584 -0.018 0.000 1.176 180 A CA 1.353 53.388 52.037 -0.003 0.000 0.631 180 A CB -0.757 18.225 19.000 -0.030 0.000 0.814 180 A HN 0.289 nan 8.150 nan 0.000 0.446 181 L N -0.200 121.001 121.223 -0.037 0.000 2.083 181 L HA -0.099 4.241 4.340 0.001 0.000 0.209 181 L C 2.382 179.229 176.870 -0.038 0.000 1.083 181 L CA 1.650 56.466 54.840 -0.039 0.000 0.752 181 L CB -0.395 41.628 42.059 -0.060 0.000 0.899 181 L HN 0.168 nan 8.230 nan 0.000 0.433 182 V N -0.308 119.575 119.914 -0.052 0.000 2.358 182 V HA -0.193 3.927 4.120 0.001 0.000 0.246 182 V C 2.590 178.674 176.094 -0.016 0.000 1.047 182 V CA 1.721 63.994 62.300 -0.046 0.000 1.035 182 V CB -1.536 30.245 31.823 -0.071 0.000 0.658 182 V HN 0.605 nan 8.190 nan 0.000 0.452 183 G N -0.059 108.739 108.800 -0.002 0.000 2.440 183 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 183 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 183 G C 1.584 176.489 174.900 0.008 0.000 1.154 183 G CA 1.209 46.312 45.100 0.005 0.000 0.767 183 G HN 0.438 nan 8.290 nan 0.000 0.552 184 L N 1.039 122.269 121.223 0.011 0.000 2.017 184 L HA -0.010 4.330 4.340 0.001 0.000 0.208 184 L C 2.907 179.791 176.870 0.024 0.000 1.073 184 L CA 2.665 57.529 54.840 0.040 0.000 0.745 184 L CB -1.095 40.999 42.059 0.059 0.000 0.894 184 L HN 0.197 nan 8.230 nan 0.000 0.432 185 T N -0.505 114.049 114.554 0.000 0.000 2.684 185 T HA -0.256 4.095 4.350 0.001 0.000 0.267 185 T C 1.806 176.502 174.700 -0.006 0.000 1.036 185 T CA 2.018 64.110 62.100 -0.013 0.000 1.148 185 T CB -0.253 68.600 68.868 -0.025 0.000 0.863 185 T HN 0.504 nan 8.240 nan 0.000 0.436 186 Q N 0.584 120.383 119.800 -0.001 0.000 2.020 186 Q HA -0.053 4.288 4.340 0.001 0.000 0.202 186 Q C 2.836 178.842 176.000 0.011 0.000 0.982 186 Q CA 1.515 57.319 55.803 0.002 0.000 0.838 186 Q CB -0.257 28.483 28.738 0.004 0.000 0.899 186 Q HN 0.363 nan 8.270 nan 0.000 0.423 187 S N 0.640 116.352 115.700 0.020 0.000 2.356 187 S HA -0.168 4.303 4.470 0.001 0.000 0.223 187 S C 2.042 176.666 174.600 0.040 0.000 1.032 187 S CA 1.116 59.335 58.200 0.032 0.000 1.005 187 S CB -0.303 62.922 63.200 0.042 0.000 0.867 187 S HN 0.499 nan 8.310 nan 0.000 0.449 188 A N 1.364 124.208 122.820 0.040 0.000 1.930 188 A HA 0.207 4.528 4.320 0.001 0.000 0.217 188 A C 2.331 179.928 177.584 0.022 0.000 1.175 188 A CA 1.545 53.602 52.037 0.033 0.000 0.627 188 A CB -1.021 17.991 19.000 0.020 0.000 0.815 188 A HN 0.497 nan 8.150 nan 0.000 0.443 189 A N -0.164 122.661 122.820 0.008 0.000 1.883 189 A HA -0.119 4.202 4.320 0.001 0.000 0.217 189 A C 2.153 179.744 177.584 0.010 0.000 1.186 189 A CA 1.867 53.904 52.037 -0.001 0.000 0.624 189 A CB -0.716 18.275 19.000 -0.015 0.000 0.822 189 A HN 0.715 nan 8.150 nan 0.000 0.444 190 L N -0.179 121.053 121.223 0.014 0.000 2.017 190 L HA -0.160 4.181 4.340 0.001 0.000 0.208 190 L C 2.336 179.232 176.870 0.043 0.000 1.073 190 L CA 2.800 57.652 54.840 0.019 0.000 0.745 190 L CB -0.569 41.501 42.059 0.020 0.000 0.894 190 L HN 0.604 nan 8.230 nan 0.000 0.432 191 E N -0.973 119.263 120.200 0.059 0.000 2.152 191 E HA -0.141 4.210 4.350 0.001 0.000 0.192 191 E C 2.019 178.712 176.600 0.156 0.000 0.983 191 E CA 0.906 57.361 56.400 0.093 0.000 0.818 191 E CB -0.052 29.696 29.700 0.080 0.000 0.758 191 E HN 0.592 nan 8.360 nan 0.000 0.467 192 L N -0.127 121.174 121.223 0.130 0.000 2.529 192 L HA 0.222 4.563 4.340 0.001 0.000 0.223 192 L C 2.359 179.355 176.870 0.209 0.000 1.113 192 L CA 0.283 55.242 54.840 0.198 0.000 0.861 192 L CB -0.050 42.066 42.059 0.094 0.000 1.012 192 L HN 0.139 nan 8.230 nan 0.000 0.461 193 A N 1.629 124.514 122.820 0.109 0.000 1.917 193 A HA -0.146 4.175 4.320 0.001 0.000 0.219 193 A C -0.120 177.493 177.584 0.049 0.000 1.182 193 A CA 1.741 53.809 52.037 0.052 0.000 0.633 193 A CB -1.717 17.283 19.000 -0.000 0.000 0.819 193 A HN 0.292 nan 8.150 nan 0.000 0.448 194 P HA -0.109 nan 4.420 nan 0.000 0.225 194 P C 0.362 177.558 177.300 -0.173 0.000 1.148 194 P CA 0.972 64.018 63.100 -0.090 0.000 0.779 194 P CB -0.229 31.368 31.700 -0.172 0.000 0.780 195 Y N -1.006 119.302 120.300 0.014 0.000 2.466 195 Y HA 0.351 4.901 4.550 0.000 0.000 0.272 195 Y C 1.910 177.826 175.900 0.028 0.000 1.169 195 Y CA 0.498 58.610 58.100 0.021 0.000 1.285 195 Y CB -0.515 37.962 38.460 0.029 0.000 1.078 195 Y HN 0.012 nan 8.280 nan 0.000 0.523 196 G N 1.100 109.980 108.800 0.133 0.000 2.153 196 G HA2 -0.315 3.645 3.960 0.001 0.000 0.252 196 G HA3 -0.315 3.645 3.960 0.001 0.000 0.252 196 G C 0.003 174.972 174.900 0.115 0.000 0.994 196 G CA 0.169 45.326 45.100 0.095 0.000 0.698 196 G HN 0.357 nan 8.290 nan 0.000 0.521 197 I N 0.978 121.638 120.570 0.149 0.000 2.312 197 I HA 0.373 4.543 4.170 0.001 0.000 0.290 197 I C 0.951 177.112 176.117 0.073 0.000 1.008 197 I CA -0.736 60.654 61.300 0.150 0.000 1.226 197 I CB 0.897 39.026 38.000 0.216 0.000 1.371 197 I HN 0.026 nan 8.210 nan 0.000 0.468 198 R N 4.932 125.451 120.500 0.032 0.000 2.459 198 R HA 0.685 5.025 4.340 0.001 0.000 0.281 198 R C -1.045 175.230 176.300 -0.043 0.000 1.050 198 R CA -0.699 55.391 56.100 -0.016 0.000 1.055 198 R CB 1.749 32.028 30.300 -0.036 0.000 1.045 198 R HN 0.339 nan 8.270 nan 0.000 0.495 199 V N 3.267 123.151 119.914 -0.050 0.000 2.488 199 V HA 0.344 4.465 4.120 0.001 0.000 0.293 199 V C -0.623 175.438 176.094 -0.056 0.000 1.027 199 V CA -0.895 61.365 62.300 -0.066 0.000 0.862 199 V CB 1.422 33.213 31.823 -0.053 0.000 1.008 199 V HN 0.802 nan 8.190 nan 0.000 0.428 200 N N 2.084 120.746 118.700 -0.063 0.000 2.831 200 N HA 0.796 5.536 4.740 0.001 0.000 0.276 200 N C -0.311 175.172 175.510 -0.045 0.000 1.416 200 N CA -0.370 52.654 53.050 -0.045 0.000 0.799 200 N CB 2.818 41.280 38.487 -0.041 0.000 1.554 200 N HN 0.790 nan 8.380 nan 0.000 0.541 201 G N -0.614 108.170 108.800 -0.028 0.000 2.619 201 G HA2 0.602 4.563 3.960 0.001 0.000 0.296 201 G HA3 0.602 4.563 3.960 0.001 0.000 0.296 201 G C -1.519 173.374 174.900 -0.012 0.000 1.334 201 G CA -0.321 44.761 45.100 -0.029 0.000 0.934 201 G HN 0.247 nan 8.290 nan 0.000 0.476 202 V N 0.322 120.226 119.914 -0.017 0.000 2.531 202 V HA 0.711 4.831 4.120 0.001 0.000 0.301 202 V C 0.049 176.129 176.094 -0.022 0.000 1.034 202 V CA -0.711 61.584 62.300 -0.009 0.000 0.865 202 V CB 1.603 33.424 31.823 -0.004 0.000 0.995 202 V HN 1.206 nan 8.190 nan 0.000 0.424 203 A N 7.160 129.967 122.820 -0.022 0.000 2.508 203 A HA 0.829 5.149 4.320 0.001 0.000 0.336 203 A C -2.767 174.797 177.584 -0.032 0.000 1.360 203 A CA -1.640 50.378 52.037 -0.032 0.000 0.841 203 A CB 0.565 19.544 19.000 -0.035 0.000 1.136 203 A HN 0.585 nan 8.150 nan 0.000 0.489 204 P HA 0.268 nan 4.420 nan 0.000 0.272 204 P C 0.982 178.248 177.300 -0.057 0.000 1.230 204 P CA 0.250 63.319 63.100 -0.052 0.000 0.788 204 P CB 1.236 32.893 31.700 -0.072 0.000 0.949 205 G N 0.476 109.244 108.800 -0.052 0.000 2.548 205 G HA2 0.167 4.127 3.960 0.001 0.000 0.221 205 G HA3 0.167 4.127 3.960 0.001 0.000 0.221 205 G C -0.527 174.310 174.900 -0.105 0.000 1.796 205 G CA 0.030 45.100 45.100 -0.049 0.000 0.889 205 G HN 0.422 nan 8.290 nan 0.000 0.599 206 V N 1.282 121.151 119.914 -0.076 0.000 2.347 206 V HA 0.565 4.686 4.120 0.001 0.000 0.280 206 V C 0.303 176.343 176.094 -0.092 0.000 1.021 206 V CA -0.237 61.991 62.300 -0.121 0.000 0.847 206 V CB 0.777 32.584 31.823 -0.026 0.000 0.990 206 V HN 0.517 nan 8.190 nan 0.000 0.444 207 S N 4.568 120.192 115.700 -0.127 0.000 3.831 207 S HA 0.599 5.069 4.470 0.001 0.000 0.222 207 S C -0.008 174.531 174.600 -0.101 0.000 1.036 207 S CA -0.694 57.451 58.200 -0.093 0.000 1.519 207 S CB 0.492 63.640 63.200 -0.088 0.000 1.039 207 S HN 0.531 nan 8.310 nan 0.000 0.690 208 L N 2.722 123.891 121.223 -0.090 0.000 2.584 208 L HA 0.133 4.473 4.340 0.001 0.000 0.272 208 L C -0.353 176.451 176.870 -0.111 0.000 1.195 208 L CA -0.055 54.738 54.840 -0.078 0.000 0.920 208 L CB -0.395 41.628 42.059 -0.060 0.000 1.173 208 L HN 0.476 nan 8.230 nan 0.000 0.489 209 L N 5.515 126.685 121.223 -0.090 0.000 2.464 209 L HA 0.245 4.585 4.340 0.001 0.000 0.264 209 L C -1.789 175.034 176.870 -0.079 0.000 1.199 209 L CA -1.662 53.112 54.840 -0.110 0.000 0.818 209 L CB 0.048 42.070 42.059 -0.062 0.000 1.102 209 L HN 0.410 nan 8.230 nan 0.000 0.473 210 P HA -0.030 nan 4.420 nan 0.000 0.265 210 P C 0.752 178.058 177.300 0.011 0.000 1.193 210 P CA -0.187 62.906 63.100 -0.012 0.000 0.765 210 P CB 0.585 32.314 31.700 0.049 0.000 0.823 211 V N 2.821 122.747 119.914 0.020 0.000 2.469 211 V HA -0.267 3.854 4.120 0.001 0.000 0.251 211 V C 2.133 178.245 176.094 0.030 0.000 1.064 211 V CA 2.557 64.870 62.300 0.020 0.000 1.066 211 V CB -1.394 30.441 31.823 0.020 0.000 0.667 211 V HN 0.696 nan 8.190 nan 0.000 0.461 212 A N -1.124 121.723 122.820 0.044 0.000 2.206 212 A HA 0.146 4.466 4.320 0.001 0.000 0.211 212 A C 1.314 178.930 177.584 0.053 0.000 1.158 212 A CA 0.200 52.265 52.037 0.047 0.000 0.761 212 A CB -0.314 18.718 19.000 0.054 0.000 0.801 212 A HN 0.519 nan 8.150 nan 0.000 0.473 213 M N 0.845 120.478 119.600 0.055 0.000 2.217 213 M HA 0.424 4.905 4.480 0.001 0.000 0.354 213 M C 0.617 176.953 176.300 0.060 0.000 1.225 213 M CA -0.079 55.261 55.300 0.067 0.000 1.137 213 M CB 0.694 33.334 32.600 0.066 0.000 1.576 213 M HN 0.257 nan 8.290 nan 0.000 0.461 214 G N 2.732 111.572 108.800 0.068 0.000 2.539 214 G HA2 0.134 4.095 3.960 0.001 0.000 0.258 214 G HA3 0.134 4.095 3.960 0.001 0.000 0.258 214 G C 0.407 175.343 174.900 0.060 0.000 1.202 214 G CA -0.493 44.641 45.100 0.056 0.000 0.851 214 G HN 0.862 nan 8.290 nan 0.000 0.556 215 E N 0.462 120.690 120.200 0.046 0.000 2.077 215 E HA -0.116 4.234 4.350 0.001 0.000 0.193 215 E C 2.294 178.925 176.600 0.050 0.000 0.989 215 E CA 0.954 57.381 56.400 0.044 0.000 0.800 215 E CB 0.016 29.735 29.700 0.031 0.000 0.746 215 E HN 0.655 nan 8.360 nan 0.000 0.452 216 E N 0.719 120.946 120.200 0.045 0.000 2.085 216 E HA -0.209 4.141 4.350 0.001 0.000 0.194 216 E C 2.086 178.721 176.600 0.057 0.000 0.994 216 E CA 0.815 57.239 56.400 0.041 0.000 0.801 216 E CB -0.124 29.595 29.700 0.030 0.000 0.743 216 E HN 0.413 nan 8.360 nan 0.000 0.453 217 E N 1.159 121.411 120.200 0.086 0.000 2.077 217 E HA -0.174 4.176 4.350 0.001 0.000 0.193 217 E C 1.969 178.706 176.600 0.229 0.000 0.989 217 E CA 0.981 57.468 56.400 0.144 0.000 0.800 217 E CB 0.160 29.964 29.700 0.173 0.000 0.746 217 E HN 0.097 nan 8.360 nan 0.000 0.452 218 K N 0.413 120.919 120.400 0.176 0.000 2.032 218 K HA -0.171 4.149 4.320 0.001 0.000 0.209 218 K C 1.879 178.577 176.600 0.163 0.000 1.048 218 K CA 1.572 57.965 56.287 0.176 0.000 0.927 218 K CB -0.105 32.452 32.500 0.094 0.000 0.712 218 K HN 0.155 nan 8.250 nan 0.000 0.441 219 D N 0.819 121.278 120.400 0.097 0.000 2.144 219 D HA -0.126 4.514 4.640 0.001 0.000 0.199 219 D C 1.709 178.032 176.300 0.040 0.000 0.984 219 D CA 1.184 55.221 54.000 0.061 0.000 0.834 219 D CB 0.012 40.833 40.800 0.034 0.000 0.955 219 D HN 0.183 nan 8.370 nan 0.000 0.465 220 K N -0.475 119.935 120.400 0.017 0.000 2.057 220 K HA -0.156 4.165 4.320 0.001 0.000 0.207 220 K C 2.180 178.683 176.600 -0.163 0.000 1.049 220 K CA 1.000 57.229 56.287 -0.096 0.000 0.931 220 K CB -0.172 32.231 32.500 -0.162 0.000 0.714 220 K HN 0.223 nan 8.250 nan 0.000 0.440 221 W N 1.205 122.501 121.300 -0.007 0.000 2.381 221 W HA -0.071 4.589 4.660 -0.001 0.000 0.301 221 W C 2.302 178.810 176.519 -0.019 0.000 1.205 221 W CA 0.850 58.186 57.345 -0.015 0.000 1.285 221 W CB -0.069 29.380 29.460 -0.018 0.000 1.133 221 W HN -0.005 nan 8.180 nan 0.000 0.521 222 R N 0.053 120.668 120.500 0.192 0.000 2.091 222 R HA -0.126 4.214 4.340 0.001 0.000 0.238 222 R C 2.077 178.408 176.300 0.052 0.000 1.136 222 R CA 1.379 57.543 56.100 0.107 0.000 0.959 222 R CB -0.494 29.849 30.300 0.072 0.000 0.856 222 R HN 0.168 nan 8.270 nan 0.000 0.437 223 R N 0.629 121.139 120.500 0.016 0.000 2.237 223 R HA -0.076 4.265 4.340 0.001 0.000 0.219 223 R C 1.668 177.947 176.300 -0.034 0.000 1.080 223 R CA 0.981 57.070 56.100 -0.017 0.000 0.995 223 R CB 0.054 30.331 30.300 -0.039 0.000 0.875 223 R HN 0.202 nan 8.270 nan 0.000 0.462 224 K N 0.096 120.475 120.400 -0.035 0.000 2.365 224 K HA 0.060 4.380 4.320 0.001 0.000 0.197 224 K C 0.178 176.773 176.600 -0.008 0.000 1.042 224 K CA 0.286 56.544 56.287 -0.049 0.000 0.987 224 K CB 0.543 32.990 32.500 -0.089 0.000 0.779 224 K HN -0.077 nan 8.250 nan 0.000 0.484 225 V N 3.377 123.304 119.914 0.021 0.000 2.405 225 V HA 0.038 4.159 4.120 0.001 0.000 0.264 225 V C -1.707 174.388 176.094 0.002 0.000 1.048 225 V CA -1.178 61.136 62.300 0.023 0.000 0.966 225 V CB 0.957 32.802 31.823 0.038 0.000 1.015 225 V HN 0.021 nan 8.190 nan 0.000 0.477 226 P HA -0.121 nan 4.420 nan 0.000 0.215 226 P C 0.629 177.924 177.300 -0.009 0.000 1.153 226 P CA 0.701 63.792 63.100 -0.015 0.000 0.853 226 P CB 0.192 31.881 31.700 -0.019 0.000 0.788 227 L N -0.375 120.845 121.223 -0.005 0.000 2.375 227 L HA 0.445 4.785 4.340 0.001 0.000 0.276 227 L C 1.094 177.962 176.870 -0.003 0.000 1.162 227 L CA 0.461 55.298 54.840 -0.006 0.000 0.991 227 L CB -1.176 40.879 42.059 -0.007 0.000 1.315 227 L HN 0.296 nan 8.230 nan 0.000 0.431 228 G N 2.380 111.178 108.800 -0.003 0.000 2.195 228 G HA2 -0.268 3.692 3.960 0.001 0.000 0.246 228 G HA3 -0.268 3.692 3.960 0.001 0.000 0.246 228 G C 0.586 175.487 174.900 0.002 0.000 0.984 228 G CA -0.078 45.022 45.100 -0.001 0.000 0.633 228 G HN 0.523 nan 8.290 nan 0.000 0.525 229 R N -0.951 119.551 120.500 0.004 0.000 3.416 229 R HA -0.206 4.135 4.340 0.001 0.000 0.263 229 R C 0.689 177.000 176.300 0.018 0.000 1.053 229 R CA 2.049 58.155 56.100 0.009 0.000 0.705 229 R CB -2.347 27.954 30.300 0.002 0.000 1.124 229 R HN 1.330 nan 8.270 nan 0.000 0.444 230 R N -0.885 119.628 120.500 0.021 0.000 2.710 230 R HA 0.370 4.711 4.340 0.001 0.000 0.270 230 R C -0.240 176.074 176.300 0.023 0.000 1.021 230 R CA -1.180 54.934 56.100 0.023 0.000 0.889 230 R CB 1.489 31.797 30.300 0.012 0.000 1.243 230 R HN 0.035 nan 8.270 nan 0.000 0.464 231 E N 2.047 122.260 120.200 0.021 0.000 2.374 231 E HA 0.308 4.659 4.350 0.001 0.000 0.260 231 E C -0.465 176.131 176.600 -0.007 0.000 1.101 231 E CA -0.382 56.022 56.400 0.006 0.000 0.907 231 E CB 1.056 30.752 29.700 -0.006 0.000 1.014 231 E HN 0.659 nan 8.360 nan 0.000 0.427 232 A N 2.481 125.290 122.820 -0.018 0.000 2.477 232 A HA 0.217 4.537 4.320 0.001 0.000 0.246 232 A C 0.617 178.187 177.584 -0.023 0.000 1.078 232 A CA 0.143 52.167 52.037 -0.021 0.000 0.770 232 A CB -0.180 18.804 19.000 -0.027 0.000 1.011 232 A HN 0.746 nan 8.150 nan 0.000 0.494 233 S N 1.945 117.635 115.700 -0.017 0.000 2.576 233 S HA 0.362 4.832 4.470 0.001 0.000 0.272 233 S C 1.329 175.917 174.600 -0.020 0.000 1.352 233 S CA -0.107 58.083 58.200 -0.017 0.000 1.021 233 S CB 0.918 64.112 63.200 -0.011 0.000 0.887 233 S HN 1.656 nan 8.310 nan 0.000 0.542 234 A N 1.282 124.091 122.820 -0.020 0.000 1.972 234 A HA -0.065 4.256 4.320 0.001 0.000 0.219 234 A C 1.984 179.560 177.584 -0.012 0.000 1.169 234 A CA 1.735 53.761 52.037 -0.019 0.000 0.635 234 A CB -1.055 17.935 19.000 -0.017 0.000 0.810 234 A HN 0.905 nan 8.150 nan 0.000 0.446 235 E N -0.040 120.155 120.200 -0.008 0.000 2.106 235 E HA -0.167 4.183 4.350 0.001 0.000 0.192 235 E C 2.168 178.767 176.600 -0.002 0.000 0.984 235 E CA 1.402 57.801 56.400 -0.002 0.000 0.806 235 E CB -0.266 29.434 29.700 0.001 0.000 0.750 235 E HN 0.762 nan 8.360 nan 0.000 0.458 236 Q N -0.163 119.633 119.800 -0.007 0.000 2.079 236 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 236 Q C 1.948 177.944 176.000 -0.008 0.000 0.974 236 Q CA 0.871 56.669 55.803 -0.008 0.000 0.840 236 Q CB -0.034 28.697 28.738 -0.012 0.000 0.898 236 Q HN 0.267 nan 8.270 nan 0.000 0.430 237 I N 0.822 121.384 120.570 -0.012 0.000 2.179 237 I HA -0.241 3.929 4.170 0.001 0.000 0.242 237 I C 2.379 178.494 176.117 -0.003 0.000 1.088 237 I CA 1.430 62.723 61.300 -0.012 0.000 1.357 237 I CB -1.642 36.344 38.000 -0.023 0.000 1.051 237 I HN 0.129 nan 8.210 nan 0.000 0.409 238 A N 0.566 123.384 122.820 -0.003 0.000 1.940 238 A HA -0.234 4.086 4.320 0.001 0.000 0.219 238 A C 1.995 179.588 177.584 0.015 0.000 1.176 238 A CA 1.959 53.996 52.037 0.000 0.000 0.631 238 A CB -0.663 18.337 19.000 -0.000 0.000 0.814 238 A HN 0.375 nan 8.150 nan 0.000 0.446 239 D N 0.043 120.455 120.400 0.020 0.000 2.149 239 D HA -0.110 4.530 4.640 0.001 0.000 0.198 239 D C 2.188 178.530 176.300 0.071 0.000 0.990 239 D CA 1.582 55.605 54.000 0.037 0.000 0.839 239 D CB -0.340 40.472 40.800 0.019 0.000 0.948 239 D HN 0.459 nan 8.370 nan 0.000 0.460 240 A N 0.381 123.236 122.820 0.059 0.000 1.929 240 A HA -0.081 4.239 4.320 0.001 0.000 0.216 240 A C 2.527 180.186 177.584 0.125 0.000 1.176 240 A CA 0.844 52.945 52.037 0.106 0.000 0.628 240 A CB -0.520 18.516 19.000 0.061 0.000 0.816 240 A HN 0.136 nan 8.150 nan 0.000 0.444 241 V N -0.098 119.847 119.914 0.051 0.000 2.295 241 V HA -0.254 3.866 4.120 0.001 0.000 0.246 241 V C 2.364 178.460 176.094 0.004 0.000 1.049 241 V CA 2.025 64.330 62.300 0.007 0.000 1.024 241 V CB -0.701 31.104 31.823 -0.029 0.000 0.648 241 V HN 0.500 nan 8.190 nan 0.000 0.447 242 I N -0.592 119.997 120.570 0.032 0.000 2.226 242 I HA -0.214 3.956 4.170 0.001 0.000 0.245 242 I C 2.154 178.320 176.117 0.082 0.000 1.100 242 I CA 1.486 62.808 61.300 0.037 0.000 1.374 242 I CB -0.720 37.313 38.000 0.055 0.000 1.057 242 I HN 0.346 nan 8.210 nan 0.000 0.413 243 F N 0.896 120.846 119.950 -0.001 0.000 2.095 243 F HA -0.226 4.301 4.527 0.000 0.000 0.298 243 F C 2.202 178.007 175.800 0.009 0.000 1.104 243 F CA 1.750 59.755 58.000 0.008 0.000 1.232 243 F CB -0.583 38.420 39.000 0.004 0.000 0.987 243 F HN -0.042 nan 8.300 nan 0.000 0.475 244 L N 0.140 121.237 121.223 -0.209 0.000 2.131 244 L HA -0.151 4.189 4.340 0.001 0.000 0.210 244 L C 2.396 179.124 176.870 -0.237 0.000 1.092 244 L CA 1.208 55.864 54.840 -0.308 0.000 0.759 244 L CB -0.684 41.317 42.059 -0.097 0.000 0.903 244 L HN 0.302 nan 8.230 nan 0.000 0.435 245 V N -3.953 115.872 119.914 -0.148 0.000 3.306 245 V HA 0.053 4.173 4.120 0.001 0.000 0.264 245 V C 1.425 177.493 176.094 -0.043 0.000 1.149 245 V CA 0.314 62.562 62.300 -0.087 0.000 1.143 245 V CB -0.605 31.160 31.823 -0.097 0.000 0.767 245 V HN 0.393 nan 8.190 nan 0.000 0.476 246 S N 0.803 116.446 115.700 -0.095 0.000 2.624 246 S HA 0.504 4.974 4.470 0.001 0.000 0.263 246 S C 1.498 176.055 174.600 -0.073 0.000 1.287 246 S CA 0.197 58.370 58.200 -0.044 0.000 0.990 246 S CB 0.948 64.135 63.200 -0.022 0.000 0.950 246 S HN 0.641 nan 8.310 nan 0.000 0.561 247 G N 0.393 109.181 108.800 -0.020 0.000 2.498 247 G HA2 -0.091 3.870 3.960 0.001 0.000 0.219 247 G HA3 -0.091 3.870 3.960 0.001 0.000 0.219 247 G C 1.108 175.996 174.900 -0.019 0.000 1.119 247 G CA 0.586 45.678 45.100 -0.014 0.000 0.766 247 G HN 0.719 nan 8.290 nan 0.000 0.552 248 S N 0.066 115.750 115.700 -0.026 0.000 2.603 248 S HA 0.346 4.816 4.470 0.001 0.000 0.220 248 S C 1.651 176.201 174.600 -0.084 0.000 0.967 248 S CA 0.474 58.695 58.200 0.036 0.000 0.920 248 S CB 0.306 63.628 63.200 0.204 0.000 0.773 248 S HN 0.544 nan 8.310 nan 0.000 0.529 249 A N 1.176 123.830 122.820 -0.277 0.000 2.606 249 A HA 0.206 4.527 4.320 0.001 0.000 0.290 249 A C 1.575 179.084 177.584 -0.125 0.000 1.174 249 A CA -0.420 51.400 52.037 -0.362 0.000 0.958 249 A CB -0.093 18.438 19.000 -0.783 0.000 1.194 249 A HN 0.494 nan 8.150 nan 0.000 0.526 250 Q N -1.449 118.333 119.800 -0.030 0.000 2.364 250 Q HA -0.146 4.194 4.340 0.001 0.000 0.207 250 Q C 1.042 177.098 176.000 0.093 0.000 0.970 250 Q CA 1.506 57.323 55.803 0.024 0.000 0.888 250 Q CB -0.422 28.343 28.738 0.045 0.000 0.951 250 Q HN 0.632 nan 8.270 nan 0.000 0.469 251 Y N 0.791 121.078 120.300 -0.023 0.000 2.458 251 Y HA 0.382 4.932 4.550 0.001 0.000 0.256 251 Y C 0.058 175.955 175.900 -0.004 0.000 1.159 251 Y CA -0.734 57.364 58.100 -0.005 0.000 1.261 251 Y CB 0.746 39.211 38.460 0.008 0.000 1.119 251 Y HN -0.025 nan 8.280 nan 0.000 0.524 252 I N 1.064 121.653 120.570 0.031 0.000 2.312 252 I HA 0.222 4.392 4.170 0.001 0.000 0.291 252 I C 0.086 176.166 176.117 -0.061 0.000 1.031 252 I CA 0.031 61.328 61.300 -0.005 0.000 1.293 252 I CB 1.018 39.021 38.000 0.004 0.000 1.403 252 I HN -0.065 nan 8.210 nan 0.000 0.484 253 T N 3.666 118.176 114.554 -0.074 0.000 2.956 253 T HA 0.528 4.878 4.350 0.001 0.000 0.312 253 T C 0.354 175.026 174.700 -0.048 0.000 1.151 253 T CA 0.285 62.344 62.100 -0.067 0.000 1.024 253 T CB 1.448 70.267 68.868 -0.082 0.000 1.140 253 T HN 0.939 nan 8.240 nan 0.000 0.473 254 G N 2.468 111.248 108.800 -0.034 0.000 2.153 254 G HA2 -0.197 3.763 3.960 0.001 0.000 0.252 254 G HA3 -0.197 3.763 3.960 0.001 0.000 0.252 254 G C 0.081 174.975 174.900 -0.010 0.000 0.994 254 G CA 0.431 45.519 45.100 -0.021 0.000 0.698 254 G HN 0.951 nan 8.290 nan 0.000 0.521 255 S N -0.486 115.211 115.700 -0.005 0.000 2.509 255 S HA 0.768 5.238 4.470 0.001 0.000 0.297 255 S C 0.121 174.726 174.600 0.009 0.000 1.118 255 S CA -0.523 57.684 58.200 0.012 0.000 1.074 255 S CB 1.721 64.943 63.200 0.036 0.000 1.038 255 S HN 0.379 nan 8.310 nan 0.000 0.498 256 I N 2.949 123.525 120.570 0.010 0.000 2.410 256 I HA 0.393 4.563 4.170 0.001 0.000 0.286 256 I C -0.820 175.306 176.117 0.014 0.000 1.009 256 I CA -0.390 60.912 61.300 0.003 0.000 1.111 256 I CB 1.217 39.207 38.000 -0.017 0.000 1.262 256 I HN 0.444 nan 8.210 nan 0.000 0.443 257 I N 6.737 127.322 120.570 0.025 0.000 2.297 257 I HA 0.225 4.396 4.170 0.001 0.000 0.291 257 I C 0.268 176.391 176.117 0.009 0.000 1.033 257 I CA -0.623 60.695 61.300 0.031 0.000 1.253 257 I CB 0.545 38.583 38.000 0.063 0.000 1.396 257 I HN 0.448 nan 8.210 nan 0.000 0.476 258 K N 5.279 125.680 120.400 0.001 0.000 2.368 258 K HA 0.305 4.626 4.320 0.001 0.000 0.282 258 K C -0.524 176.071 176.600 -0.009 0.000 1.035 258 K CA -0.179 56.103 56.287 -0.008 0.000 0.973 258 K CB 1.310 33.806 32.500 -0.007 0.000 0.957 258 K HN 0.364 nan 8.250 nan 0.000 0.474 259 V N 4.139 124.045 119.914 -0.014 0.000 2.313 259 V HA 0.043 4.163 4.120 0.001 0.000 0.262 259 V C -0.310 175.773 176.094 -0.018 0.000 1.011 259 V CA -0.475 61.815 62.300 -0.016 0.000 0.858 259 V CB 0.399 32.213 31.823 -0.015 0.000 1.104 259 V HN 0.897 nan 8.190 nan 0.000 0.456 260 D N 1.240 121.633 120.400 -0.013 0.000 2.539 260 D HA 0.156 4.796 4.640 0.001 0.000 0.232 260 D C 1.366 177.666 176.300 0.000 0.000 1.256 260 D CA 0.379 54.375 54.000 -0.007 0.000 0.810 260 D CB 0.680 41.478 40.800 -0.003 0.000 1.090 260 D HN 0.585 nan 8.370 nan 0.000 0.519 261 G N 0.576 109.374 108.800 -0.004 0.000 2.233 261 G HA2 -0.119 3.841 3.960 0.001 0.000 0.270 261 G HA3 -0.119 3.841 3.960 0.001 0.000 0.270 261 G C 1.286 176.186 174.900 -0.000 0.000 1.011 261 G CA 0.823 45.922 45.100 -0.002 0.000 0.762 261 G HN 1.455 nan 8.290 nan 0.000 0.511 262 G N -1.782 107.018 108.800 -0.000 0.000 2.179 262 G HA2 -0.177 3.784 3.960 0.001 0.000 0.260 262 G HA3 -0.177 3.784 3.960 0.001 0.000 0.260 262 G C 1.195 176.099 174.900 0.006 0.000 0.977 262 G CA 1.100 46.200 45.100 0.000 0.000 0.641 262 G HN 1.600 nan 8.290 nan 0.000 0.533 263 L N 2.209 123.442 121.223 0.017 0.000 2.013 263 L HA -0.027 4.314 4.340 0.001 0.000 0.212 263 L C 2.929 179.820 176.870 0.035 0.000 1.073 263 L CA 3.449 58.310 54.840 0.035 0.000 0.753 263 L CB -0.704 41.394 42.059 0.066 0.000 0.890 263 L HN 0.842 nan 8.230 nan 0.000 0.432 264 S N -1.412 114.307 115.700 0.032 0.000 2.500 264 S HA -0.122 4.349 4.470 0.001 0.000 0.239 264 S C 1.807 176.424 174.600 0.029 0.000 0.989 264 S CA 1.152 59.373 58.200 0.035 0.000 0.951 264 S CB -0.853 62.363 63.200 0.028 0.000 0.759 264 S HN 0.545 nan 8.310 nan 0.000 0.523 265 L N 1.249 122.482 121.223 0.017 0.000 2.554 265 L HA 0.240 4.581 4.340 0.001 0.000 0.226 265 L C 0.011 176.882 176.870 0.002 0.000 1.137 265 L CA -0.106 54.742 54.840 0.014 0.000 0.863 265 L CB -0.104 41.959 42.059 0.007 0.000 0.985 265 L HN 0.182 nan 8.230 nan 0.000 0.451 266 V N 0.756 120.658 119.914 -0.021 0.000 2.385 266 V HA 0.067 4.187 4.120 0.001 0.000 0.269 266 V C 0.185 176.237 176.094 -0.069 0.000 1.043 266 V CA -0.839 61.402 62.300 -0.098 0.000 0.906 266 V CB 0.189 31.949 31.823 -0.104 0.000 0.995 266 V HN 0.371 nan 8.190 nan 0.000 0.467 267 H N 3.600 122.674 119.070 0.007 0.000 2.745 267 H HA 0.642 5.199 4.556 0.002 0.000 0.373 267 H C 0.517 175.844 175.328 -0.002 0.000 1.226 267 H CA 0.080 56.132 56.048 0.006 0.000 1.435 267 H CB 0.331 30.096 29.762 0.005 0.000 1.461 267 H HN 0.735 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.954 122.820 0.223 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.121 52.037 0.140 0.000 0.836 268 A CB 0.000 19.056 19.000 0.093 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486