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 2h2p_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.990 176.094 -0.173 0.000 1.182 2 V CA 0.000 62.180 62.300 -0.200 0.000 1.235 2 V CB 0.000 31.650 31.823 -0.289 0.000 1.184 3 R N 4.135 124.566 120.500 -0.116 0.000 2.508 3 R HA 0.723 5.063 4.340 0.001 0.000 0.283 3 R C -1.942 174.336 176.300 -0.037 0.000 1.120 3 R CA -0.654 55.402 56.100 -0.075 0.000 0.958 3 R CB 1.701 31.977 30.300 -0.039 0.000 1.215 3 R HN 0.610 nan 8.270 nan 0.000 0.427 4 L N 4.601 125.796 121.223 -0.046 0.000 2.309 4 L HA 0.570 4.911 4.340 0.001 0.000 0.282 4 L C -0.787 176.082 176.870 -0.002 0.000 1.036 4 L CA -1.001 53.823 54.840 -0.026 0.000 0.806 4 L CB 1.671 43.710 42.059 -0.033 0.000 1.220 4 L HN 0.450 nan 8.230 nan 0.000 0.429 5 L N 2.900 124.121 121.223 -0.005 0.000 2.471 5 L HA 0.425 4.765 4.340 0.001 0.000 0.263 5 L C -0.663 176.234 176.870 0.045 0.000 0.985 5 L CA -0.237 54.616 54.840 0.022 0.000 0.868 5 L CB 1.292 43.353 42.059 0.004 0.000 1.203 5 L HN 0.448 nan 8.230 nan 0.000 0.429 6 E N 1.931 122.190 120.200 0.099 0.000 2.383 6 E HA 0.667 5.018 4.350 0.001 0.000 0.264 6 E C 0.040 176.706 176.600 0.110 0.000 1.050 6 E CA 0.062 56.556 56.400 0.157 0.000 0.896 6 E CB 1.004 30.861 29.700 0.261 0.000 0.982 6 E HN 0.687 nan 8.360 nan 0.000 0.424 7 S N -0.161 115.609 115.700 0.116 0.000 2.973 7 S HA 0.685 5.156 4.470 0.001 0.000 0.317 7 S C 1.046 175.692 174.600 0.077 0.000 1.196 7 S CA -0.512 57.730 58.200 0.071 0.000 0.894 7 S CB 0.754 63.984 63.200 0.050 0.000 1.292 7 S HN 0.999 nan 8.310 nan 0.000 0.614 8 G N 0.094 108.923 108.800 0.049 0.000 2.228 8 G HA2 -0.123 3.837 3.960 0.001 0.000 0.270 8 G HA3 -0.123 3.837 3.960 0.001 0.000 0.270 8 G C 0.821 175.735 174.900 0.023 0.000 0.976 8 G CA 0.729 45.854 45.100 0.042 0.000 0.636 8 G HN 1.568 nan 8.290 nan 0.000 0.542 9 G N -0.574 108.239 108.800 0.021 0.000 2.690 9 G HA2 0.635 4.595 3.960 0.001 0.000 0.239 9 G HA3 0.635 4.595 3.960 0.001 0.000 0.239 9 G C 0.730 175.619 174.900 -0.019 0.000 1.233 9 G CA 1.208 46.315 45.100 0.012 0.000 0.847 9 G HN 1.799 nan 8.290 nan 0.000 0.588 10 G N -0.930 107.859 108.800 -0.019 0.000 2.368 10 G HA2 0.411 4.372 3.960 0.001 0.000 0.269 10 G HA3 0.411 4.372 3.960 0.001 0.000 0.269 10 G C -1.583 173.308 174.900 -0.015 0.000 1.291 10 G CA -0.479 44.599 45.100 -0.036 0.000 0.903 10 G HN 1.143 nan 8.290 nan 0.000 0.483 11 L N 1.274 122.499 121.223 0.002 0.000 2.265 11 L HA 0.715 5.055 4.340 0.001 0.000 0.288 11 L C 0.279 177.181 176.870 0.053 0.000 1.058 11 L CA -0.582 54.281 54.840 0.039 0.000 0.809 11 L CB 1.162 43.269 42.059 0.081 0.000 1.179 11 L HN 1.072 nan 8.230 nan 0.000 0.429 12 V N 2.018 121.968 119.914 0.060 0.000 2.709 12 V HA 0.550 4.670 4.120 0.001 0.000 0.308 12 V C -0.309 175.820 176.094 0.059 0.000 1.062 12 V CA -0.945 61.386 62.300 0.052 0.000 0.901 12 V CB 1.470 33.317 31.823 0.040 0.000 1.003 12 V HN 0.769 nan 8.190 nan 0.000 0.425 13 Q N 3.269 123.098 119.800 0.048 0.000 2.332 13 Q HA 0.331 4.671 4.340 0.001 0.000 0.263 13 Q C -2.374 173.646 176.000 0.033 0.000 0.979 13 Q CA -1.434 54.395 55.803 0.044 0.000 0.885 13 Q CB 1.032 29.790 28.738 0.033 0.000 1.218 13 Q HN 0.579 nan 8.270 nan 0.000 0.405 14 P HA -0.120 nan 4.420 nan 0.000 0.263 14 P C -0.149 177.158 177.300 0.012 0.000 1.168 14 P CA 1.068 64.183 63.100 0.024 0.000 0.759 14 P CB 0.308 32.022 31.700 0.023 0.000 0.782 15 G N 1.784 110.586 108.800 0.003 0.000 2.351 15 G HA2 0.021 3.981 3.960 0.001 0.000 0.297 15 G HA3 0.021 3.981 3.960 0.001 0.000 0.297 15 G C 0.408 175.303 174.900 -0.009 0.000 1.054 15 G CA -0.118 44.977 45.100 -0.009 0.000 1.123 15 G HN 0.882 nan 8.290 nan 0.000 0.512 16 G N -0.999 107.796 108.800 -0.007 0.000 3.195 16 G HA2 1.052 5.012 3.960 0.001 0.000 0.217 16 G HA3 1.052 5.012 3.960 0.001 0.000 0.217 16 G C -0.192 174.699 174.900 -0.016 0.000 1.166 16 G CA 0.506 45.602 45.100 -0.007 0.000 0.812 16 G HN 1.964 nan 8.290 nan 0.000 0.617 17 S N -1.387 114.306 115.700 -0.012 0.000 2.556 17 S HA 0.631 5.101 4.470 0.001 0.000 0.280 17 S C -1.637 172.953 174.600 -0.016 0.000 1.141 17 S CA -0.592 57.596 58.200 -0.020 0.000 0.883 17 S CB 1.743 64.926 63.200 -0.029 0.000 1.103 17 S HN 1.275 nan 8.310 nan 0.000 0.453 18 L N 0.835 122.043 121.223 -0.024 0.000 2.327 18 L HA 0.778 5.118 4.340 0.001 0.000 0.258 18 L C -1.134 175.708 176.870 -0.047 0.000 1.024 18 L CA -0.561 54.263 54.840 -0.027 0.000 0.825 18 L CB 2.072 44.120 42.059 -0.017 0.000 1.386 18 L HN 0.954 nan 8.230 nan 0.000 0.417 19 K N 3.625 124.004 120.400 -0.034 0.000 2.527 19 K HA 0.490 4.810 4.320 0.001 0.000 0.240 19 K C -1.594 175.015 176.600 0.016 0.000 0.989 19 K CA -0.455 55.817 56.287 -0.025 0.000 0.985 19 K CB 0.506 32.988 32.500 -0.030 0.000 1.221 19 K HN 0.653 nan 8.250 nan 0.000 0.458 20 L N 2.512 123.718 121.223 -0.029 0.000 2.371 20 L HA 0.311 4.652 4.340 0.001 0.000 0.272 20 L C 0.100 177.125 176.870 0.257 0.000 1.124 20 L CA -0.372 54.484 54.840 0.028 0.000 0.816 20 L CB 1.523 43.471 42.059 -0.186 0.000 1.129 20 L HN 0.577 nan 8.230 nan 0.000 0.448 21 S N 0.657 116.538 115.700 0.300 0.000 2.648 21 S HA 0.438 4.908 4.470 0.001 0.000 0.305 21 S C -0.567 174.184 174.600 0.250 0.000 1.094 21 S CA -0.620 57.778 58.200 0.331 0.000 0.983 21 S CB 2.083 65.448 63.200 0.275 0.000 1.101 21 S HN 0.752 nan 8.310 nan 0.000 0.514 22 c N 2.456 121.094 118.600 0.064 0.000 3.421 22 c HA 0.659 5.229 4.570 0.001 0.000 0.194 22 c C 0.491 174.496 174.090 -0.142 0.000 1.418 22 c CA -0.683 55.640 56.329 -0.010 0.000 1.226 22 c CB -2.019 40.429 42.510 -0.103 0.000 1.875 22 c HN 1.004 nan 8.230 nan 0.000 0.561 23 A N 2.563 125.309 122.820 -0.125 0.000 2.563 23 A HA 0.429 4.749 4.320 0.001 0.000 0.256 23 A C 0.837 178.301 177.584 -0.200 0.000 1.056 23 A CA 1.124 53.052 52.037 -0.182 0.000 0.775 23 A CB -0.123 18.815 19.000 -0.103 0.000 0.973 23 A HN 1.752 nan 8.150 nan 0.000 0.516 24 A N 3.495 126.094 122.820 -0.368 0.000 2.310 24 A HA 0.731 5.051 4.320 0.001 0.000 0.299 24 A C 0.449 177.937 177.584 -0.159 0.000 1.147 24 A CA 0.217 52.093 52.037 -0.269 0.000 0.818 24 A CB 0.456 19.091 19.000 -0.610 0.000 1.096 24 A HN 2.104 nan 8.150 nan 0.000 0.495 25 S N 0.323 116.070 115.700 0.078 0.000 2.543 25 S HA 0.681 5.151 4.470 0.001 0.000 0.271 25 S C 0.113 174.840 174.600 0.213 0.000 1.148 25 S CA 0.046 58.293 58.200 0.079 0.000 0.914 25 S CB 1.128 64.333 63.200 0.009 0.000 1.096 25 S HN 2.583 nan 8.310 nan 0.000 0.471 26 G N 0.966 109.897 108.800 0.219 0.000 2.154 26 G HA2 0.130 4.091 3.960 0.001 0.000 0.186 26 G HA3 0.130 4.091 3.960 0.001 0.000 0.186 26 G C -0.356 174.775 174.900 0.384 0.000 1.000 26 G CA 0.257 45.488 45.100 0.218 0.000 0.664 26 G HN 2.046 nan 8.290 nan 0.000 0.513 27 F N -2.218 117.734 119.950 0.003 0.000 2.858 27 F HA 0.678 5.205 4.527 -0.000 0.000 0.319 27 F C -0.976 174.903 175.800 0.131 0.000 1.166 27 F CA -2.166 55.867 58.000 0.055 0.000 0.899 27 F CB 0.364 39.374 39.000 0.017 0.000 1.332 27 F HN -0.110 nan 8.300 nan 0.000 0.461 28 D N 1.276 121.748 120.400 0.119 0.000 2.767 28 D HA 0.038 4.678 4.640 0.001 0.000 0.231 28 D C 1.238 177.520 176.300 -0.030 0.000 1.105 28 D CA 0.109 54.127 54.000 0.029 0.000 1.024 28 D CB -0.777 40.085 40.800 0.103 0.000 1.123 28 D HN 0.553 nan 8.370 nan 0.000 0.470 29 Y N 1.593 121.523 120.300 -0.617 0.000 2.172 29 Y HA -0.386 4.164 4.550 0.000 0.000 0.280 29 Y C 2.203 178.009 175.900 -0.157 0.000 1.209 29 Y CA 2.225 59.938 58.100 -0.645 0.000 1.171 29 Y CB -0.700 37.370 38.460 -0.650 0.000 0.965 29 Y HN 0.311 nan 8.280 nan 0.000 0.520 30 S N -0.602 114.980 115.700 -0.197 0.000 2.442 30 S HA -0.118 4.353 4.470 0.001 0.000 0.236 30 S C 1.896 176.407 174.600 -0.148 0.000 1.007 30 S CA 0.873 58.933 58.200 -0.233 0.000 0.965 30 S CB -0.294 62.827 63.200 -0.131 0.000 0.773 30 S HN 0.441 nan 8.310 nan 0.000 0.504 31 R N -0.326 120.140 120.500 -0.057 0.000 2.317 31 R HA 0.319 4.659 4.340 0.001 0.000 0.208 31 R C -0.713 175.543 176.300 -0.073 0.000 0.914 31 R CA 0.081 56.136 56.100 -0.076 0.000 1.060 31 R CB -0.067 30.170 30.300 -0.105 0.000 1.015 31 R HN 0.505 nan 8.270 nan 0.000 0.498 32 Y N -1.101 119.249 120.300 0.084 0.000 2.387 32 Y HA 0.183 4.733 4.550 -0.000 0.000 0.336 32 Y C -0.195 175.833 175.900 0.213 0.000 1.067 32 Y CA -1.039 57.215 58.100 0.256 0.000 1.114 32 Y CB 1.059 39.735 38.460 0.361 0.000 1.208 32 Y HN -0.104 nan 8.280 nan 0.000 0.458 33 W N 5.250 126.745 121.300 0.325 0.000 2.388 33 W HA 0.337 4.997 4.660 0.000 0.000 0.308 33 W C -0.514 176.123 176.519 0.197 0.000 1.263 33 W CA -0.502 56.950 57.345 0.178 0.000 1.286 33 W CB 0.420 29.966 29.460 0.144 0.000 1.294 33 W HN 0.233 nan 8.180 nan 0.000 0.493 34 M N 2.441 122.208 119.600 0.279 0.000 2.368 34 M HA 0.453 4.933 4.480 0.001 0.000 0.311 34 M C 0.300 176.695 176.300 0.159 0.000 1.168 34 M CA -0.351 55.057 55.300 0.180 0.000 1.044 34 M CB 1.359 34.001 32.600 0.070 0.000 1.506 34 M HN 0.354 nan 8.290 nan 0.000 0.475 35 S N -0.690 115.044 115.700 0.057 0.000 2.688 35 S HA 0.772 5.243 4.470 0.001 0.000 0.275 35 S C -2.410 172.146 174.600 -0.073 0.000 1.175 35 S CA -0.631 57.681 58.200 0.187 0.000 0.818 35 S CB 1.205 64.753 63.200 0.580 0.000 1.157 35 S HN 0.629 nan 8.310 nan 0.000 0.482 36 W N 0.559 121.968 121.300 0.183 0.000 3.032 36 W HA 0.746 5.406 4.660 0.001 0.000 0.335 36 W C -1.200 175.329 176.519 0.018 0.000 1.154 36 W CA -0.543 56.820 57.345 0.031 0.000 1.204 36 W CB 2.054 31.441 29.460 -0.121 0.000 1.416 36 W HN 0.537 nan 8.180 nan 0.000 0.521 37 V N 2.130 122.268 119.914 0.373 0.000 3.147 37 V HA 0.657 4.777 4.120 0.001 0.000 0.306 37 V C -0.662 175.657 176.094 0.375 0.000 1.209 37 V CA -1.341 61.119 62.300 0.266 0.000 1.023 37 V CB 2.364 34.226 31.823 0.065 0.000 1.059 37 V HN 0.622 nan 8.190 nan 0.000 0.435 38 R N 1.775 122.440 120.500 0.275 0.000 2.799 38 R HA 0.838 5.178 4.340 0.001 0.000 0.270 38 R C -1.397 174.940 176.300 0.063 0.000 1.010 38 R CA -0.929 55.242 56.100 0.120 0.000 0.916 38 R CB 2.422 32.744 30.300 0.035 0.000 1.228 38 R HN 0.645 nan 8.270 nan 0.000 0.469 39 Q N 1.359 121.096 119.800 -0.105 0.000 2.275 39 Q HA 0.546 4.886 4.340 0.001 0.000 0.266 39 Q C -1.782 174.130 176.000 -0.147 0.000 1.002 39 Q CA -0.611 55.156 55.803 -0.060 0.000 0.761 39 Q CB 2.368 31.098 28.738 -0.014 0.000 1.255 39 Q HN 0.818 nan 8.270 nan 0.000 0.446 40 A N 5.076 127.845 122.820 -0.085 0.000 2.260 40 A HA 0.654 4.974 4.320 0.001 0.000 0.314 40 A C -2.238 175.318 177.584 -0.047 0.000 1.257 40 A CA -1.461 50.523 52.037 -0.089 0.000 0.871 40 A CB 0.233 19.204 19.000 -0.048 0.000 1.166 40 A HN 0.699 nan 8.150 nan 0.000 0.522 41 P HA -0.225 nan 4.420 nan 0.000 0.105 41 P C 1.106 178.402 177.300 -0.006 0.000 0.856 41 P CA 2.214 65.300 63.100 -0.022 0.000 1.007 41 P CB -0.661 31.039 31.700 -0.001 0.000 1.630 42 G N 0.830 109.625 108.800 -0.008 0.000 2.219 42 G HA2 -0.363 3.598 3.960 0.001 0.000 0.271 42 G HA3 -0.363 3.598 3.960 0.001 0.000 0.271 42 G C 0.564 175.470 174.900 0.011 0.000 0.991 42 G CA 0.769 45.871 45.100 0.004 0.000 0.685 42 G HN 0.690 nan 8.290 nan 0.000 0.531 43 K N 0.761 121.167 120.400 0.011 0.000 2.127 43 K HA 0.547 4.867 4.320 0.001 0.000 0.240 43 K C 1.429 178.049 176.600 0.034 0.000 1.024 43 K CA 0.213 56.514 56.287 0.023 0.000 0.918 43 K CB 0.405 32.920 32.500 0.024 0.000 1.108 43 K HN 0.190 nan 8.250 nan 0.000 0.485 44 G N 0.546 109.375 108.800 0.049 0.000 2.683 44 G HA2 0.270 4.230 3.960 0.001 0.000 0.260 44 G HA3 0.270 4.230 3.960 0.001 0.000 0.260 44 G C -0.275 174.680 174.900 0.092 0.000 1.238 44 G CA -0.533 44.606 45.100 0.066 0.000 0.934 44 G HN 0.445 nan 8.290 nan 0.000 0.534 45 L N -0.559 120.738 121.223 0.123 0.000 2.399 45 L HA 0.501 4.841 4.340 0.001 0.000 0.266 45 L C 0.194 177.183 176.870 0.197 0.000 1.114 45 L CA -0.235 54.712 54.840 0.179 0.000 0.804 45 L CB 1.395 43.586 42.059 0.219 0.000 1.146 45 L HN 0.409 nan 8.230 nan 0.000 0.451 46 K N 1.592 122.125 120.400 0.220 0.000 2.581 46 K HA 0.187 4.507 4.320 0.001 0.000 0.249 46 K C -1.668 175.105 176.600 0.289 0.000 0.966 46 K CA -0.643 55.789 56.287 0.242 0.000 0.811 46 K CB 1.758 34.369 32.500 0.185 0.000 1.223 46 K HN 0.373 nan 8.250 nan 0.000 0.438 47 W N 5.635 127.040 121.300 0.174 0.000 2.253 47 W HA 0.080 4.740 4.660 0.000 0.000 0.322 47 W C 0.166 176.780 176.519 0.158 0.000 1.342 47 W CA -0.283 57.178 57.345 0.194 0.000 1.218 47 W CB 0.391 30.028 29.460 0.294 0.000 1.205 47 W HN 0.577 nan 8.180 nan 0.000 0.551 48 I N 4.530 124.764 120.570 -0.559 0.000 2.512 48 I HA 0.320 4.491 4.170 0.001 0.000 0.247 48 I C 1.349 176.731 176.117 -1.225 0.000 1.094 48 I CA 1.345 62.208 61.300 -0.728 0.000 1.427 48 I CB -1.453 36.140 38.000 -0.679 0.000 1.149 48 I HN 0.555 nan 8.210 nan 0.000 0.438 49 G N 0.530 108.416 108.800 -1.523 0.000 2.349 49 G HA2 0.442 4.402 3.960 0.001 0.000 0.294 49 G HA3 0.442 4.402 3.960 0.001 0.000 0.294 49 G C -1.318 173.567 174.900 -0.025 0.000 1.380 49 G CA -0.351 43.995 45.100 -1.257 0.000 0.811 49 G HN 0.267 nan 8.290 nan 0.000 0.519 50 E N -1.530 118.869 120.200 0.333 0.000 2.458 50 E HA 0.831 5.181 4.350 0.001 0.000 0.250 50 E C -1.178 175.524 176.600 0.169 0.000 0.883 50 E CA -1.157 55.496 56.400 0.421 0.000 0.868 50 E CB 2.840 32.897 29.700 0.594 0.000 1.593 50 E HN 1.040 nan 8.360 nan 0.000 0.410 51 I N 2.340 123.015 120.570 0.175 0.000 2.693 51 I HA 0.079 4.250 4.170 0.001 0.000 0.271 51 I C -1.531 174.368 176.117 -0.364 0.000 1.408 51 I CA -0.625 60.632 61.300 -0.071 0.000 1.179 51 I CB 1.097 39.061 38.000 -0.060 0.000 1.497 51 I HN 0.758 nan 8.210 nan 0.000 0.434 52 N N 8.215 126.319 118.700 -0.993 0.000 2.345 52 N HA 0.060 4.800 4.740 0.001 0.000 0.243 52 N C -1.960 173.036 175.510 -0.857 0.000 1.246 52 N CA -0.380 51.583 53.050 -1.812 0.000 0.863 52 N CB 0.551 37.758 38.487 -2.134 0.000 1.096 52 N HN 0.336 nan 8.380 nan 0.000 0.446 53 P HA -0.271 nan 4.420 nan 0.000 0.230 53 P C 0.964 178.077 177.300 -0.311 0.000 1.150 53 P CA 2.576 65.433 63.100 -0.404 0.000 0.933 53 P CB 0.060 31.581 31.700 -0.298 0.000 0.785 54 V N -6.387 113.356 119.914 -0.284 0.000 3.542 54 V HA 0.305 4.426 4.120 0.001 0.000 0.296 54 V C 0.672 176.666 176.094 -0.167 0.000 1.364 54 V CA 0.441 62.626 62.300 -0.191 0.000 1.118 54 V CB -0.629 31.107 31.823 -0.144 0.000 0.972 54 V HN 0.134 nan 8.190 nan 0.000 0.430 55 S N 0.449 116.022 115.700 -0.212 0.000 3.171 55 S HA -0.195 4.275 4.470 0.001 0.000 0.279 55 S C 1.153 175.676 174.600 -0.127 0.000 1.294 55 S CA 1.098 59.209 58.200 -0.150 0.000 1.077 55 S CB -2.146 61.008 63.200 -0.076 0.000 1.298 55 S HN 1.230 nan 8.310 nan 0.000 0.666 56 S N -0.162 115.441 115.700 -0.162 0.000 2.743 56 S HA 0.489 4.959 4.470 0.001 0.000 0.230 56 S C 0.285 174.821 174.600 -0.107 0.000 0.950 56 S CA 0.176 58.309 58.200 -0.111 0.000 0.976 56 S CB 0.223 63.364 63.200 -0.098 0.000 0.779 56 S HN 0.469 nan 8.310 nan 0.000 0.487 57 T N 1.589 116.059 114.554 -0.141 0.000 3.047 57 T HA 0.497 4.847 4.350 0.001 0.000 0.340 57 T C -1.192 173.463 174.700 -0.075 0.000 1.421 57 T CA -0.592 61.459 62.100 -0.082 0.000 1.090 57 T CB 1.361 70.177 68.868 -0.086 0.000 1.292 57 T HN 0.281 nan 8.240 nan 0.000 0.480 58 I N 3.381 123.963 120.570 0.021 0.000 2.743 58 I HA 0.178 4.348 4.170 0.001 0.000 0.268 58 I C -0.690 175.423 176.117 -0.006 0.000 1.441 58 I CA -0.858 60.429 61.300 -0.020 0.000 0.912 58 I CB 0.943 38.945 38.000 0.004 0.000 1.410 58 I HN 0.468 nan 8.210 nan 0.000 0.540 59 N N 3.612 122.366 118.700 0.091 0.000 2.513 59 N HA 0.491 5.232 4.740 0.001 0.000 0.274 59 N C -0.857 174.651 175.510 -0.003 0.000 1.189 59 N CA 0.073 53.252 53.050 0.214 0.000 0.975 59 N CB 1.273 39.978 38.487 0.363 0.000 1.157 59 N HN 0.256 nan 8.380 nan 0.000 0.465 60 Y N -1.054 119.320 120.300 0.123 0.000 2.833 60 Y HA 0.419 4.969 4.550 0.001 0.000 0.319 60 Y C 0.965 176.806 175.900 -0.098 0.000 1.254 60 Y CA -0.866 57.167 58.100 -0.111 0.000 1.138 60 Y CB 0.583 39.059 38.460 0.026 0.000 1.352 60 Y HN 0.316 nan 8.280 nan 0.000 0.546 61 T N 1.146 115.743 114.554 0.071 0.000 2.934 61 T HA 0.399 4.749 4.350 0.001 0.000 0.283 61 T C -2.730 172.100 174.700 0.215 0.000 1.005 61 T CA -2.348 59.852 62.100 0.166 0.000 1.041 61 T CB 0.653 69.587 68.868 0.109 0.000 1.042 61 T HN 0.189 nan 8.240 nan 0.000 0.505 62 P HA 0.090 nan 4.420 nan 0.000 0.237 62 P C -0.831 176.540 177.300 0.119 0.000 1.149 62 P CA 0.300 63.489 63.100 0.148 0.000 1.254 62 P CB -0.336 31.447 31.700 0.137 0.000 1.382 63 S N 2.139 117.894 115.700 0.091 0.000 2.811 63 S HA 0.580 5.050 4.470 0.001 0.000 0.311 63 S C -0.312 174.250 174.600 -0.062 0.000 1.152 63 S CA -1.073 57.141 58.200 0.022 0.000 0.864 63 S CB 0.737 63.974 63.200 0.062 0.000 1.226 63 S HN 0.056 nan 8.310 nan 0.000 0.541 64 L N 1.150 122.287 121.223 -0.144 0.000 2.452 64 L HA 0.383 4.723 4.340 0.001 0.000 0.267 64 L C 1.037 177.794 176.870 -0.189 0.000 1.188 64 L CA -0.378 54.371 54.840 -0.151 0.000 0.821 64 L CB 0.246 42.199 42.059 -0.178 0.000 1.102 64 L HN 0.782 nan 8.230 nan 0.000 0.470 65 K N 1.590 121.898 120.400 -0.153 0.000 3.192 65 K HA 0.041 4.362 4.320 0.001 0.000 0.269 65 K C -0.680 175.805 176.600 -0.192 0.000 1.270 65 K CA 0.313 56.493 56.287 -0.178 0.000 1.249 65 K CB -0.093 32.339 32.500 -0.113 0.000 1.528 65 K HN 0.583 nan 8.250 nan 0.000 0.360 66 D N -0.778 119.479 120.400 -0.239 0.000 4.220 66 D HA -0.048 4.592 4.640 0.001 0.000 0.196 66 D C 0.581 176.737 176.300 -0.240 0.000 0.597 66 D CA 0.084 53.961 54.000 -0.205 0.000 0.671 66 D CB -0.088 40.631 40.800 -0.136 0.000 1.694 66 D HN 0.111 nan 8.370 nan 0.000 0.159 67 K N -0.097 120.083 120.400 -0.366 0.000 1.991 67 K HA 0.188 4.509 4.320 0.001 0.000 0.207 67 K C 0.174 176.441 176.600 -0.555 0.000 1.045 67 K CA 1.236 57.187 56.287 -0.559 0.000 0.937 67 K CB -0.031 31.949 32.500 -0.866 0.000 0.720 67 K HN 0.148 nan 8.250 nan 0.000 0.438 68 F N -0.244 119.619 119.950 -0.145 0.000 2.497 68 F HA 0.521 5.049 4.527 0.001 0.000 0.331 68 F C -0.097 175.692 175.800 -0.018 0.000 1.060 68 F CA -1.295 56.661 58.000 -0.074 0.000 0.989 68 F CB 1.455 40.480 39.000 0.043 0.000 1.245 68 F HN -0.270 nan 8.300 nan 0.000 0.486 69 I N 2.962 123.739 120.570 0.344 0.000 2.598 69 I HA 0.251 4.421 4.170 0.001 0.000 0.277 69 I C -1.031 175.267 176.117 0.302 0.000 1.179 69 I CA -0.117 61.372 61.300 0.315 0.000 1.081 69 I CB 1.131 39.214 38.000 0.139 0.000 1.272 69 I HN 0.413 nan 8.210 nan 0.000 0.471 70 I N 4.424 125.206 120.570 0.353 0.000 2.532 70 I HA 0.517 4.688 4.170 0.001 0.000 0.292 70 I C 0.616 176.872 176.117 0.232 0.000 1.014 70 I CA 0.206 61.672 61.300 0.276 0.000 1.340 70 I CB 1.684 39.782 38.000 0.163 0.000 1.422 70 I HN 0.735 nan 8.210 nan 0.000 0.528 71 S N 5.149 121.015 115.700 0.277 0.000 2.661 71 S HA 0.829 5.299 4.470 0.001 0.000 0.268 71 S C -1.033 173.731 174.600 0.272 0.000 1.162 71 S CA -1.130 57.209 58.200 0.232 0.000 0.817 71 S CB 2.432 65.764 63.200 0.221 0.000 1.141 71 S HN 0.810 nan 8.310 nan 0.000 0.477 72 R N -0.363 120.271 120.500 0.223 0.000 2.634 72 R HA 0.639 4.980 4.340 0.001 0.000 0.263 72 R C -2.385 174.010 176.300 0.158 0.000 1.060 72 R CA -0.643 55.552 56.100 0.158 0.000 0.898 72 R CB 1.172 31.480 30.300 0.014 0.000 1.253 72 R HN 0.551 nan 8.270 nan 0.000 0.461 73 D N 1.871 122.370 120.400 0.165 0.000 2.483 73 D HA 0.197 4.837 4.640 0.001 0.000 0.281 73 D C -0.225 176.152 176.300 0.128 0.000 1.174 73 D CA -0.532 53.564 54.000 0.160 0.000 0.938 73 D CB 0.452 41.402 40.800 0.250 0.000 1.002 73 D HN 0.590 nan 8.370 nan 0.000 0.501 74 N N 1.613 120.343 118.700 0.050 0.000 2.182 74 N HA -0.234 4.506 4.740 0.001 0.000 0.192 74 N C 1.433 176.994 175.510 0.085 0.000 1.007 74 N CA 1.452 54.515 53.050 0.022 0.000 0.873 74 N CB 0.014 38.434 38.487 -0.111 0.000 0.998 74 N HN 0.494 nan 8.380 nan 0.000 0.436 75 A N 0.301 123.155 122.820 0.057 0.000 2.239 75 A HA -0.020 4.301 4.320 0.001 0.000 0.209 75 A C 1.838 179.453 177.584 0.051 0.000 1.171 75 A CA 0.865 52.929 52.037 0.045 0.000 0.768 75 A CB 0.016 19.036 19.000 0.033 0.000 0.790 75 A HN 0.255 nan 8.150 nan 0.000 0.478 76 K N -1.564 118.878 120.400 0.071 0.000 2.412 76 K HA 0.131 4.452 4.320 0.001 0.000 0.202 76 K C -0.593 175.991 176.600 -0.027 0.000 1.102 76 K CA 0.274 56.582 56.287 0.035 0.000 1.027 76 K CB 0.710 33.244 32.500 0.056 0.000 0.931 76 K HN 0.179 nan 8.250 nan 0.000 0.557 77 D N 1.643 122.055 120.400 0.020 0.000 2.739 77 D HA -0.113 4.527 4.640 0.001 0.000 0.240 77 D C -1.213 174.721 176.300 -0.611 0.000 1.114 77 D CA 1.408 55.213 54.000 -0.325 0.000 0.695 77 D CB -0.985 39.642 40.800 -0.289 0.000 1.078 77 D HN 0.417 nan 8.370 nan 0.000 0.434 78 T N -2.352 112.004 114.554 -0.331 0.000 2.971 78 T HA 0.619 4.969 4.350 0.001 0.000 0.304 78 T C -0.365 174.097 174.700 -0.396 0.000 1.038 78 T CA -1.088 60.766 62.100 -0.412 0.000 1.007 78 T CB 2.113 70.740 68.868 -0.402 0.000 1.055 78 T HN 0.120 nan 8.240 nan 0.000 0.451 79 L N 2.633 123.652 121.223 -0.340 0.000 2.431 79 L HA 0.768 5.108 4.340 0.001 0.000 0.260 79 L C -1.423 175.277 176.870 -0.284 0.000 1.098 79 L CA -0.704 54.010 54.840 -0.210 0.000 0.800 79 L CB 0.726 42.652 42.059 -0.220 0.000 1.210 79 L HN 0.836 nan 8.230 nan 0.000 0.465 80 Y N 2.271 122.763 120.300 0.319 0.000 2.534 80 Y HA 0.621 5.172 4.550 0.001 0.000 0.345 80 Y C -1.200 175.016 175.900 0.527 0.000 1.031 80 Y CA -0.995 57.336 58.100 0.385 0.000 1.022 80 Y CB 2.030 40.614 38.460 0.207 0.000 1.292 80 Y HN 0.481 nan 8.280 nan 0.000 0.459 81 L N 3.008 124.482 121.223 0.419 0.000 2.438 81 L HA 0.510 4.850 4.340 0.001 0.000 0.270 81 L C -1.516 175.283 176.870 -0.118 0.000 0.972 81 L CA -0.499 54.275 54.840 -0.110 0.000 0.831 81 L CB 2.068 43.414 42.059 -1.188 0.000 1.273 81 L HN 0.656 nan 8.230 nan 0.000 0.405 82 Q N 5.705 125.477 119.800 -0.047 0.000 2.325 82 Q HA 0.632 4.972 4.340 0.001 0.000 0.270 82 Q C -1.315 174.688 176.000 0.006 0.000 1.020 82 Q CA -0.466 55.321 55.803 -0.027 0.000 0.785 82 Q CB 2.574 31.318 28.738 0.009 0.000 1.259 82 Q HN 0.612 nan 8.270 nan 0.000 0.452 83 I N 1.395 121.949 120.570 -0.027 0.000 2.433 83 I HA 0.427 4.598 4.170 0.001 0.000 0.292 83 I C -0.252 175.840 176.117 -0.042 0.000 1.001 83 I CA -0.457 60.849 61.300 0.010 0.000 1.119 83 I CB 2.004 40.018 38.000 0.023 0.000 1.289 83 I HN 0.456 nan 8.210 nan 0.000 0.438 84 S N 4.475 120.123 115.700 -0.086 0.000 2.638 84 S HA 0.481 4.951 4.470 0.001 0.000 0.302 84 S C -0.680 173.859 174.600 -0.101 0.000 1.096 84 S CA -0.934 57.216 58.200 -0.083 0.000 0.953 84 S CB 1.574 64.721 63.200 -0.088 0.000 1.107 84 S HN 0.489 nan 8.310 nan 0.000 0.503 85 K N 0.716 121.072 120.400 -0.073 0.000 4.040 85 K HA -0.113 4.207 4.320 0.001 0.000 0.279 85 K C -0.628 175.934 176.600 -0.063 0.000 0.890 85 K CA 0.180 56.427 56.287 -0.067 0.000 0.782 85 K CB -2.459 29.991 32.500 -0.084 0.000 1.613 85 K HN 0.522 nan 8.250 nan 0.000 0.440 86 V N 1.487 121.381 119.914 -0.033 0.000 2.530 86 V HA 0.371 4.491 4.120 0.001 0.000 0.282 86 V C 1.317 177.413 176.094 0.004 0.000 1.048 86 V CA -0.439 61.856 62.300 -0.009 0.000 0.997 86 V CB 1.163 32.998 31.823 0.020 0.000 0.987 86 V HN 0.577 nan 8.190 nan 0.000 0.477 87 R N 2.563 123.070 120.500 0.012 0.000 3.112 87 R HA 0.571 4.911 4.340 0.001 0.000 0.227 87 R C 0.663 176.985 176.300 0.037 0.000 1.519 87 R CA -0.592 55.519 56.100 0.018 0.000 1.051 87 R CB 0.757 31.061 30.300 0.008 0.000 1.652 87 R HN 0.366 nan 8.270 nan 0.000 0.517 88 S N -0.039 115.683 115.700 0.036 0.000 2.522 88 S HA -0.030 4.440 4.470 0.001 0.000 0.227 88 S C 0.863 175.490 174.600 0.045 0.000 0.986 88 S CA 0.729 58.955 58.200 0.043 0.000 0.929 88 S CB -0.116 63.107 63.200 0.039 0.000 0.769 88 S HN 0.490 nan 8.310 nan 0.000 0.529 89 E N 1.506 121.735 120.200 0.047 0.000 2.358 89 E HA -0.013 4.337 4.350 0.001 0.000 0.195 89 E C 0.381 177.030 176.600 0.081 0.000 1.010 89 E CA 0.621 57.055 56.400 0.057 0.000 0.856 89 E CB -0.010 29.724 29.700 0.057 0.000 0.795 89 E HN 0.358 nan 8.360 nan 0.000 0.504 90 D N -0.044 120.414 120.400 0.097 0.000 2.561 90 D HA 0.052 4.692 4.640 0.001 0.000 0.232 90 D C -0.441 175.929 176.300 0.117 0.000 1.198 90 D CA 0.176 54.273 54.000 0.162 0.000 0.826 90 D CB 0.479 41.396 40.800 0.195 0.000 0.992 90 D HN -0.123 nan 8.370 nan 0.000 0.490 91 T N 1.009 115.582 114.554 0.032 0.000 3.042 91 T HA 0.607 4.957 4.350 0.001 0.000 0.356 91 T C 0.020 174.648 174.700 -0.120 0.000 1.233 91 T CA -0.348 61.742 62.100 -0.017 0.000 1.038 91 T CB 1.052 69.929 68.868 0.014 0.000 1.089 91 T HN 0.176 nan 8.240 nan 0.000 0.531 92 A N 2.796 125.440 122.820 -0.294 0.000 3.136 92 A HA 0.861 5.181 4.320 0.001 0.000 0.299 92 A C -1.847 175.399 177.584 -0.562 0.000 1.197 92 A CA -0.714 51.079 52.037 -0.407 0.000 0.640 92 A CB 0.595 19.339 19.000 -0.427 0.000 1.440 92 A HN 0.537 nan 8.150 nan 0.000 0.614 93 L N 0.632 121.515 121.223 -0.567 0.000 2.272 93 L HA 0.672 5.013 4.340 0.001 0.000 0.289 93 L C -1.876 174.601 176.870 -0.656 0.000 1.032 93 L CA -0.372 54.140 54.840 -0.548 0.000 0.810 93 L CB 0.447 42.191 42.059 -0.525 0.000 1.205 93 L HN 0.468 nan 8.230 nan 0.000 0.422 94 Y N 5.426 125.592 120.300 -0.223 0.000 2.417 94 Y HA 0.428 4.978 4.550 0.000 0.000 0.336 94 Y C -0.595 175.368 175.900 0.105 0.000 0.961 94 Y CA -0.439 57.606 58.100 -0.091 0.000 1.215 94 Y CB 0.443 38.814 38.460 -0.148 0.000 1.120 94 Y HN 0.437 nan 8.280 nan 0.000 0.499 95 Y N 1.444 121.997 120.300 0.421 0.000 2.307 95 Y HA 0.394 4.944 4.550 0.001 0.000 0.324 95 Y C 0.362 176.529 175.900 0.446 0.000 1.238 95 Y CA -1.293 57.046 58.100 0.398 0.000 1.280 95 Y CB 1.086 39.804 38.460 0.430 0.000 1.248 95 Y HN 0.569 nan 8.280 nan 0.000 0.508 96 c N 2.954 121.794 118.600 0.400 0.000 2.379 96 c HA 0.959 5.530 4.570 0.001 0.000 0.323 96 c C -0.066 173.965 174.090 -0.099 0.000 1.262 96 c CA -0.240 56.045 56.329 -0.073 0.000 1.581 96 c CB -0.969 41.440 42.510 -0.168 0.000 2.221 96 c HN 0.948 nan 8.230 nan 0.000 0.497 97 A N 5.261 127.962 122.820 -0.199 0.000 2.443 97 A HA 0.965 5.285 4.320 0.001 0.000 0.278 97 A C -0.931 176.628 177.584 -0.042 0.000 1.252 97 A CA -0.754 51.172 52.037 -0.184 0.000 0.816 97 A CB 1.245 20.036 19.000 -0.347 0.000 1.369 97 A HN 0.937 nan 8.150 nan 0.000 0.446 98 R N 0.137 120.638 120.500 0.002 0.000 2.514 98 R HA 0.574 4.914 4.340 0.001 0.000 0.296 98 R C -1.981 174.439 176.300 0.199 0.000 1.012 98 R CA -0.486 55.676 56.100 0.103 0.000 0.897 98 R CB 0.800 31.046 30.300 -0.091 0.000 1.184 98 R HN 0.586 nan 8.270 nan 0.000 0.440 99 L N 4.166 125.589 121.223 0.334 0.000 2.399 99 L HA 0.633 4.973 4.340 0.001 0.000 0.265 99 L C -0.438 176.700 176.870 0.446 0.000 1.089 99 L CA -0.374 54.658 54.840 0.319 0.000 0.802 99 L CB 0.794 43.001 42.059 0.247 0.000 1.180 99 L HN 0.609 nan 8.230 nan 0.000 0.454 100 Y N -0.184 120.045 120.300 -0.117 0.000 2.930 100 Y HA 0.567 5.118 4.550 0.001 0.000 0.336 100 Y C -1.553 173.463 175.900 -1.473 0.000 1.416 100 Y CA -1.169 56.514 58.100 -0.694 0.000 1.091 100 Y CB 1.312 39.575 38.460 -0.329 0.000 1.631 100 Y HN 0.519 nan 8.280 nan 0.000 0.436 101 Y N -1.256 118.028 120.300 -1.693 0.000 2.689 101 Y HA 0.786 5.337 4.550 0.001 0.000 0.333 101 Y C -0.143 175.365 175.900 -0.653 0.000 1.208 101 Y CA -0.683 56.555 58.100 -1.437 0.000 1.055 101 Y CB 1.026 38.493 38.460 -1.656 0.000 1.304 101 Y HN 0.643 nan 8.280 nan 0.000 0.455 102 G N -0.247 108.437 108.800 -0.194 0.000 2.508 102 G HA2 0.040 4.000 3.960 0.001 0.000 0.217 102 G HA3 0.040 4.000 3.960 0.001 0.000 0.217 102 G C 0.087 175.083 174.900 0.161 0.000 2.004 102 G CA -0.047 45.044 45.100 -0.015 0.000 0.750 102 G HN 0.579 nan 8.290 nan 0.000 0.730 103 Y N 1.291 121.653 120.300 0.103 0.000 2.509 103 Y HA 0.239 4.789 4.550 0.001 0.000 0.293 103 Y C 2.286 178.165 175.900 -0.035 0.000 1.133 103 Y CA 0.522 58.679 58.100 0.096 0.000 1.283 103 Y CB 0.235 38.816 38.460 0.202 0.000 1.001 103 Y HN 0.504 nan 8.280 nan 0.000 0.555 104 G N -2.586 106.231 108.800 0.029 0.000 2.813 104 G HA2 -0.191 3.770 3.960 0.001 0.000 0.194 104 G HA3 -0.191 3.770 3.960 0.001 0.000 0.194 104 G C -0.459 174.196 174.900 -0.409 0.000 1.010 104 G CA -0.672 44.192 45.100 -0.393 0.000 0.771 104 G HN 0.150 nan 8.290 nan 0.000 0.485 105 Y N 1.490 121.762 120.300 -0.048 0.000 2.539 105 Y HA 0.533 5.084 4.550 0.000 0.000 0.352 105 Y C 0.797 176.667 175.900 -0.050 0.000 1.004 105 Y CA -1.300 56.815 58.100 0.024 0.000 1.278 105 Y CB -0.119 38.366 38.460 0.041 0.000 1.136 105 Y HN 0.227 nan 8.280 nan 0.000 0.528 106 W N 4.043 125.218 121.300 -0.207 0.000 2.124 106 W HA 0.208 4.869 4.660 0.001 0.000 0.356 106 W C -0.171 176.199 176.519 -0.248 0.000 1.302 106 W CA -0.063 57.076 57.345 -0.344 0.000 1.293 106 W CB -0.128 29.056 29.460 -0.461 0.000 1.199 106 W HN 0.485 nan 8.180 nan 0.000 0.606 107 Y N -1.887 118.392 120.300 -0.034 0.000 2.725 107 Y HA 0.586 5.136 4.550 0.000 0.000 0.333 107 Y C -1.580 174.204 175.900 -0.194 0.000 1.242 107 Y CA -3.506 54.533 58.100 -0.101 0.000 1.059 107 Y CB -0.010 38.473 38.460 0.038 0.000 1.306 107 Y HN 0.194 nan 8.280 nan 0.000 0.454 108 F N 2.291 122.451 119.950 0.351 0.000 2.368 108 F HA 0.289 4.816 4.527 0.000 0.000 0.362 108 F C 1.151 177.030 175.800 0.131 0.000 1.137 108 F CA -0.271 57.750 58.000 0.036 0.000 1.161 108 F CB 0.799 39.525 39.000 -0.457 0.000 1.265 108 F HN 0.764 nan 8.300 nan 0.000 0.530 109 D N 2.284 122.887 120.400 0.339 0.000 2.075 109 D HA -0.087 4.553 4.640 0.001 0.000 0.196 109 D C -0.087 176.277 176.300 0.108 0.000 0.985 109 D CA 1.507 55.637 54.000 0.218 0.000 0.834 109 D CB 0.345 41.319 40.800 0.290 0.000 0.987 109 D HN 0.140 nan 8.370 nan 0.000 0.452 110 V N 0.631 120.560 119.914 0.025 0.000 2.483 110 V HA 0.342 4.462 4.120 0.001 0.000 0.297 110 V C -1.112 175.012 176.094 0.050 0.000 1.027 110 V CA -0.852 61.469 62.300 0.034 0.000 0.855 110 V CB 1.421 33.143 31.823 -0.168 0.000 0.995 110 V HN 0.177 nan 8.190 nan 0.000 0.424 111 W N 2.612 123.844 121.300 -0.114 0.000 2.448 111 W HA 0.749 5.409 4.660 -0.000 0.000 0.339 111 W C 0.811 177.263 176.519 -0.111 0.000 1.124 111 W CA -0.440 56.826 57.345 -0.131 0.000 1.262 111 W CB 0.929 30.224 29.460 -0.275 0.000 1.251 111 W HN 0.716 nan 8.180 nan 0.000 0.597 112 G N 0.196 109.117 108.800 0.200 0.000 2.543 112 G HA2 0.458 4.418 3.960 0.001 0.000 0.290 112 G HA3 0.458 4.418 3.960 0.001 0.000 0.290 112 G C 0.768 175.798 174.900 0.217 0.000 1.310 112 G CA -0.185 45.008 45.100 0.155 0.000 1.025 112 G HN 0.670 nan 8.290 nan 0.000 0.502 113 A N -1.175 121.750 122.820 0.174 0.000 1.877 113 A HA 0.451 4.771 4.320 0.001 0.000 0.216 113 A C 1.600 179.375 177.584 0.318 0.000 1.186 113 A CA 2.156 54.301 52.037 0.179 0.000 0.620 113 A CB -1.010 18.048 19.000 0.097 0.000 0.822 113 A HN 2.603 nan 8.150 nan 0.000 0.443 114 G N -3.602 105.387 108.800 0.315 0.000 2.539 114 G HA2 0.351 4.311 3.960 0.001 0.000 0.686 114 G HA3 0.351 4.311 3.960 0.001 0.000 0.686 114 G C -0.445 174.511 174.900 0.094 0.000 1.258 114 G CA -0.074 45.167 45.100 0.235 0.000 0.846 114 G HN 1.061 nan 8.290 nan 0.000 0.647 115 T N -0.137 114.453 114.554 0.059 0.000 2.912 115 T HA 0.704 5.054 4.350 0.001 0.000 0.299 115 T C -0.017 174.668 174.700 -0.026 0.000 1.052 115 T CA 0.300 62.421 62.100 0.035 0.000 0.996 115 T CB 1.710 70.637 68.868 0.098 0.000 1.070 115 T HN 0.896 nan 8.240 nan 0.000 0.465 116 T N 3.528 118.040 114.554 -0.071 0.000 2.771 116 T HA 0.556 4.907 4.350 0.001 0.000 0.291 116 T C -0.540 174.124 174.700 -0.061 0.000 0.954 116 T CA -0.278 61.753 62.100 -0.116 0.000 1.045 116 T CB 0.660 69.440 68.868 -0.146 0.000 0.917 116 T HN 0.428 nan 8.240 nan 0.000 0.484 117 V N 4.663 124.543 119.914 -0.056 0.000 2.409 117 V HA 0.440 4.560 4.120 0.001 0.000 0.291 117 V C 0.135 176.218 176.094 -0.018 0.000 1.020 117 V CA -0.610 61.709 62.300 0.032 0.000 0.848 117 V CB 1.932 33.901 31.823 0.243 0.000 0.990 117 V HN 0.928 nan 8.190 nan 0.000 0.430 118 T N 4.663 119.209 114.554 -0.014 0.000 2.786 118 T HA 0.488 4.839 4.350 0.001 0.000 0.283 118 T C -0.345 174.382 174.700 0.046 0.000 0.992 118 T CA -0.362 61.734 62.100 -0.007 0.000 0.954 118 T CB 1.523 70.348 68.868 -0.071 0.000 0.934 118 T HN 0.329 nan 8.240 nan 0.000 0.440 119 V N 3.307 123.261 119.914 0.067 0.000 2.383 119 V HA 0.793 4.913 4.120 0.001 0.000 0.275 119 V C 0.265 176.426 176.094 0.111 0.000 1.036 119 V CA -0.405 61.943 62.300 0.080 0.000 0.889 119 V CB 0.893 32.756 31.823 0.066 0.000 0.985 119 V HN 0.941 nan 8.190 nan 0.000 0.459 120 S N 2.905 118.682 115.700 0.129 0.000 2.586 120 S HA 0.296 4.767 4.470 0.001 0.000 0.277 120 S C 0.495 175.171 174.600 0.127 0.000 1.131 120 S CA -0.088 58.203 58.200 0.151 0.000 0.848 120 S CB 2.015 65.381 63.200 0.276 0.000 1.091 120 S HN 0.539 nan 8.310 nan 0.000 0.453 121 S N 1.742 117.491 115.700 0.082 0.000 2.527 121 S HA 0.275 4.745 4.470 0.001 0.000 0.222 121 S C 1.554 176.185 174.600 0.052 0.000 0.985 121 S CA 0.599 58.832 58.200 0.054 0.000 0.921 121 S CB -0.621 62.594 63.200 0.024 0.000 0.772 121 S HN 0.993 nan 8.310 nan 0.000 0.529 122 A N 2.067 124.920 122.820 0.054 0.000 2.911 122 A HA 0.063 4.383 4.320 0.001 0.000 0.841 122 A C 0.593 178.215 177.584 0.064 0.000 0.846 122 A CA 0.932 52.960 52.037 -0.015 0.000 2.816 122 A CB -0.109 18.792 19.000 -0.164 0.000 1.456 122 A HN 0.412 nan 8.150 nan 0.000 0.868 123 K N -2.988 117.481 120.400 0.114 0.000 2.562 123 K HA 0.386 4.706 4.320 0.001 0.000 0.267 123 K C -1.324 175.440 176.600 0.274 0.000 0.938 123 K CA -0.330 56.048 56.287 0.152 0.000 0.840 123 K CB 1.714 34.252 32.500 0.064 0.000 1.390 123 K HN 0.580 nan 8.250 nan 0.000 0.428 124 T N 2.453 117.144 114.554 0.227 0.000 2.799 124 T HA 0.196 4.546 4.350 0.001 0.000 0.296 124 T C -0.739 174.088 174.700 0.213 0.000 0.947 124 T CA 0.400 62.651 62.100 0.251 0.000 1.141 124 T CB 0.537 69.512 68.868 0.179 0.000 0.891 124 T HN 0.442 nan 8.240 nan 0.000 0.533 125 T N 6.973 121.674 114.554 0.245 0.000 2.965 125 T HA 0.374 4.724 4.350 0.001 0.000 0.306 125 T C -2.591 172.146 174.700 0.062 0.000 0.991 125 T CA -1.150 61.038 62.100 0.146 0.000 1.001 125 T CB 1.691 70.637 68.868 0.130 0.000 0.984 125 T HN 0.314 nan 8.240 nan 0.000 0.446 126 P HA 0.209 nan 4.420 nan 0.000 0.269 126 P C -2.630 174.616 177.300 -0.091 0.000 1.209 126 P CA -1.331 61.732 63.100 -0.062 0.000 0.776 126 P CB -0.162 31.556 31.700 0.031 0.000 0.876 127 P HA 0.065 nan 4.420 nan 0.000 0.275 127 P C -0.350 176.898 177.300 -0.088 0.000 1.228 127 P CA -0.042 63.040 63.100 -0.031 0.000 0.786 127 P CB 0.703 32.359 31.700 -0.073 0.000 0.927 128 S N 1.482 117.102 115.700 -0.132 0.000 2.442 128 S HA 0.365 4.835 4.470 0.001 0.000 0.297 128 S C -0.491 173.810 174.600 -0.499 0.000 1.131 128 S CA -0.662 57.335 58.200 -0.338 0.000 1.092 128 S CB 0.064 63.015 63.200 -0.415 0.000 0.998 128 S HN 0.191 nan 8.310 nan 0.000 0.478 129 V N 6.773 126.422 119.914 -0.441 0.000 2.333 129 V HA 0.373 4.493 4.120 0.001 0.000 0.274 129 V C -1.243 174.683 176.094 -0.280 0.000 1.028 129 V CA -0.650 61.468 62.300 -0.304 0.000 0.851 129 V CB 0.133 31.861 31.823 -0.157 0.000 1.000 129 V HN 0.815 nan 8.190 nan 0.000 0.456 130 Y N 6.922 127.245 120.300 0.039 0.000 2.417 130 Y HA 0.413 4.963 4.550 0.001 0.000 0.336 130 Y C -1.908 174.027 175.900 0.059 0.000 0.961 130 Y CA -3.580 54.547 58.100 0.046 0.000 1.215 130 Y CB 1.132 39.620 38.460 0.046 0.000 1.120 130 Y HN 0.454 nan 8.280 nan 0.000 0.499 131 P HA 0.078 nan 4.420 nan 0.000 0.268 131 P C -0.680 176.715 177.300 0.159 0.000 1.204 131 P CA 0.194 63.399 63.100 0.174 0.000 0.768 131 P CB 1.354 33.149 31.700 0.157 0.000 0.842 132 L N 2.427 123.738 121.223 0.146 0.000 2.384 132 L HA 0.492 4.832 4.340 0.001 0.000 0.261 132 L C 0.555 177.455 176.870 0.050 0.000 1.024 132 L CA -0.788 54.112 54.840 0.099 0.000 0.899 132 L CB 1.196 43.315 42.059 0.100 0.000 1.243 132 L HN 0.348 nan 8.230 nan 0.000 0.449 133 A N 4.454 127.313 122.820 0.065 0.000 2.327 133 A HA 0.782 5.102 4.320 0.001 0.000 0.283 133 A C -1.980 175.637 177.584 0.056 0.000 1.127 133 A CA -1.118 50.954 52.037 0.058 0.000 0.810 133 A CB 0.104 19.218 19.000 0.191 0.000 1.066 133 A HN 0.438 nan 8.150 nan 0.000 0.492 134 P HA 0.176 nan 4.420 nan 0.000 0.271 134 P C 0.466 177.815 177.300 0.083 0.000 1.238 134 P CA 0.096 63.226 63.100 0.050 0.000 0.794 134 P CB 0.320 32.052 31.700 0.054 0.000 0.959 135 G N -0.176 108.658 108.800 0.057 0.000 2.569 135 G HA2 0.144 4.104 3.960 0.001 0.000 0.249 135 G HA3 0.144 4.104 3.960 0.001 0.000 0.249 135 G C 0.857 175.793 174.900 0.060 0.000 1.216 135 G CA -0.460 44.672 45.100 0.052 0.000 0.845 135 G HN 0.454 nan 8.290 nan 0.000 0.568 136 S N 0.512 116.241 115.700 0.048 0.000 2.607 136 S HA 0.073 4.544 4.470 0.001 0.000 0.224 136 S C 1.951 176.570 174.600 0.031 0.000 0.969 136 S CA 0.502 58.727 58.200 0.042 0.000 0.927 136 S CB 0.135 63.355 63.200 0.033 0.000 0.772 136 S HN 0.802 nan 8.310 nan 0.000 0.533 137 A N 0.996 123.834 122.820 0.030 0.000 2.415 137 A HA 0.634 4.954 4.320 0.001 0.000 0.248 137 A C 0.912 178.513 177.584 0.027 0.000 1.299 137 A CA -0.236 51.815 52.037 0.023 0.000 0.899 137 A CB -0.352 18.659 19.000 0.017 0.000 0.997 137 A HN 0.384 nan 8.150 nan 0.000 0.506 138 A N 0.400 123.243 122.820 0.038 0.000 2.512 138 A HA 0.383 4.703 4.320 0.001 0.000 0.278 138 A C 1.381 178.987 177.584 0.037 0.000 1.128 138 A CA 0.560 52.626 52.037 0.048 0.000 0.818 138 A CB -0.408 18.635 19.000 0.072 0.000 1.044 138 A HN 1.192 nan 8.150 nan 0.000 0.526 139 A N 3.503 126.342 122.820 0.031 0.000 2.206 139 A HA 0.458 4.779 4.320 0.001 0.000 0.211 139 A C 1.471 179.071 177.584 0.027 0.000 1.158 139 A CA 0.912 52.963 52.037 0.023 0.000 0.761 139 A CB -0.806 18.204 19.000 0.017 0.000 0.801 139 A HN 2.607 nan 8.150 nan 0.000 0.473 140 A N -0.946 121.898 122.820 0.040 0.000 1.797 140 A HA 0.108 4.428 4.320 0.001 0.000 0.241 140 A C 0.811 178.416 177.584 0.036 0.000 1.262 140 A CA 0.640 52.706 52.037 0.050 0.000 0.738 140 A CB -1.904 17.129 19.000 0.055 0.000 1.189 140 A HN 2.022 nan 8.150 nan 0.000 0.272 141 A N 2.006 124.844 122.820 0.029 0.000 2.267 141 A HA 0.709 5.030 4.320 0.001 0.000 0.271 141 A C 1.869 179.466 177.584 0.022 0.000 1.131 141 A CA 0.857 52.906 52.037 0.020 0.000 0.818 141 A CB -0.190 18.817 19.000 0.012 0.000 1.118 141 A HN 2.108 nan 8.150 nan 0.000 0.501 142 S N -0.567 115.143 115.700 0.016 0.000 2.401 142 S HA -0.170 4.301 4.470 0.001 0.000 0.236 142 S C 0.980 175.591 174.600 0.018 0.000 1.058 142 S CA 1.797 60.007 58.200 0.015 0.000 1.151 142 S CB -0.513 62.693 63.200 0.009 0.000 1.049 142 S HN 0.529 nan 8.310 nan 0.000 0.432 143 M N 1.484 121.090 119.600 0.010 0.000 2.318 143 M HA 0.529 5.010 4.480 0.001 0.000 0.347 143 M C -0.563 175.737 176.300 0.002 0.000 1.175 143 M CA -0.401 54.900 55.300 0.003 0.000 1.075 143 M CB 1.098 33.693 32.600 -0.009 0.000 1.614 143 M HN 0.195 nan 8.290 nan 0.000 0.456 144 V N 3.405 123.314 119.914 -0.008 0.000 2.419 144 V HA 0.377 4.497 4.120 0.001 0.000 0.287 144 V C -0.495 175.535 176.094 -0.107 0.000 1.017 144 V CA -0.245 62.044 62.300 -0.020 0.000 0.844 144 V CB 1.592 33.449 31.823 0.058 0.000 1.011 144 V HN 0.919 nan 8.190 nan 0.000 0.429 145 T N 8.843 123.333 114.554 -0.108 0.000 2.779 145 T HA 0.430 4.781 4.350 0.001 0.000 0.296 145 T C 0.262 174.833 174.700 -0.216 0.000 0.938 145 T CA 0.253 62.259 62.100 -0.155 0.000 1.119 145 T CB 0.152 68.966 68.868 -0.090 0.000 0.891 145 T HN 0.556 nan 8.240 nan 0.000 0.526 146 L N 2.160 123.177 121.223 -0.343 0.000 2.793 146 L HA 0.965 5.305 4.340 0.001 0.000 0.242 146 L C 0.876 177.599 176.870 -0.245 0.000 1.315 146 L CA -1.147 53.469 54.840 -0.373 0.000 1.263 146 L CB 0.669 42.361 42.059 -0.611 0.000 2.076 146 L HN 0.784 nan 8.230 nan 0.000 0.575 147 G N -0.766 107.960 108.800 -0.124 0.000 2.358 147 G HA2 0.374 4.335 3.960 0.001 0.000 0.303 147 G HA3 0.374 4.335 3.960 0.001 0.000 0.303 147 G C -1.709 173.413 174.900 0.369 0.000 1.537 147 G CA -0.277 44.924 45.100 0.167 0.000 0.928 147 G HN 0.939 nan 8.290 nan 0.000 0.656 148 c N -0.030 118.856 118.600 0.476 0.000 2.797 148 c HA 0.896 5.467 4.570 0.001 0.000 0.306 148 c C -0.628 173.583 174.090 0.202 0.000 1.207 148 c CA -1.167 55.326 56.329 0.273 0.000 1.507 148 c CB 0.889 43.493 42.510 0.156 0.000 2.028 148 c HN 1.362 nan 8.230 nan 0.000 0.475 149 L N 3.715 125.047 121.223 0.181 0.000 2.287 149 L HA 0.770 5.111 4.340 0.001 0.000 0.287 149 L C -0.519 176.442 176.870 0.151 0.000 1.022 149 L CA -0.127 54.824 54.840 0.184 0.000 0.814 149 L CB 1.501 43.689 42.059 0.215 0.000 1.217 149 L HN 0.748 nan 8.230 nan 0.000 0.420 150 V N 5.556 125.554 119.914 0.140 0.000 2.347 150 V HA 0.536 4.656 4.120 0.001 0.000 0.280 150 V C -0.094 176.116 176.094 0.193 0.000 1.021 150 V CA -0.662 61.710 62.300 0.120 0.000 0.847 150 V CB 1.128 33.024 31.823 0.122 0.000 0.990 150 V HN 0.763 nan 8.190 nan 0.000 0.444 151 K N 3.016 123.493 120.400 0.128 0.000 2.464 151 K HA 0.637 4.958 4.320 0.001 0.000 0.253 151 K C 0.274 176.912 176.600 0.065 0.000 0.933 151 K CA -0.037 56.320 56.287 0.116 0.000 0.801 151 K CB 1.991 34.605 32.500 0.190 0.000 1.271 151 K HN 1.033 nan 8.250 nan 0.000 0.430 152 G N 3.533 112.319 108.800 -0.022 0.000 2.422 152 G HA2 -0.241 3.719 3.960 0.001 0.000 0.290 152 G HA3 -0.241 3.719 3.960 0.001 0.000 0.290 152 G C -1.132 173.778 174.900 0.017 0.000 1.059 152 G CA 0.777 45.857 45.100 -0.034 0.000 1.242 152 G HN 0.606 nan 8.290 nan 0.000 0.520 153 Y N -1.360 118.973 120.300 0.054 0.000 2.553 153 Y HA 0.879 5.430 4.550 0.001 0.000 0.347 153 Y C -0.946 175.096 175.900 0.237 0.000 1.019 153 Y CA -3.650 54.431 58.100 -0.032 0.000 1.032 153 Y CB 1.440 39.726 38.460 -0.290 0.000 1.284 153 Y HN 0.548 nan 8.280 nan 0.000 0.466 154 F N 4.127 124.230 119.950 0.255 0.000 2.622 154 F HA 0.698 5.226 4.527 0.001 0.000 0.318 154 F C -2.994 173.044 175.800 0.398 0.000 1.135 154 F CA -1.927 56.288 58.000 0.359 0.000 1.015 154 F CB 2.558 41.677 39.000 0.198 0.000 1.275 154 F HN 0.472 nan 8.300 nan 0.000 0.457 155 P HA 0.281 nan 4.420 nan 0.000 0.325 155 P C -0.979 176.270 177.300 -0.084 0.000 1.298 155 P CA -0.346 62.380 63.100 -0.622 0.000 0.771 155 P CB 1.396 32.595 31.700 -0.836 0.000 1.389 156 E N 0.148 120.153 120.200 -0.325 0.000 2.392 156 E HA 0.249 4.599 4.350 0.001 0.000 0.259 156 E C -1.784 174.694 176.600 -0.203 0.000 1.108 156 E CA -0.918 55.314 56.400 -0.280 0.000 0.916 156 E CB 0.129 29.514 29.700 -0.524 0.000 0.989 156 E HN 0.425 nan 8.360 nan 0.000 0.432 157 P HA 0.374 nan 4.420 nan 0.000 0.321 157 P C -1.022 176.159 177.300 -0.198 0.000 1.277 157 P CA -0.535 62.464 63.100 -0.169 0.000 0.839 157 P CB 1.338 32.950 31.700 -0.146 0.000 1.352 158 V N -4.111 115.655 119.914 -0.246 0.000 3.040 158 V HA 0.912 5.033 4.120 0.001 0.000 0.312 158 V C -0.571 175.414 176.094 -0.180 0.000 1.115 158 V CA -0.743 61.387 62.300 -0.282 0.000 0.998 158 V CB 1.215 32.720 31.823 -0.530 0.000 1.042 158 V HN 0.838 nan 8.190 nan 0.000 0.433 159 T N -0.524 113.935 114.554 -0.158 0.000 2.893 159 T HA 0.849 5.199 4.350 0.001 0.000 0.291 159 T C -0.904 173.710 174.700 -0.144 0.000 1.028 159 T CA -0.734 61.292 62.100 -0.124 0.000 0.995 159 T CB 1.656 70.462 68.868 -0.104 0.000 1.051 159 T HN 1.040 nan 8.240 nan 0.000 0.470 160 V N 2.633 122.463 119.914 -0.141 0.000 2.638 160 V HA 0.842 4.962 4.120 0.001 0.000 0.306 160 V C 0.226 176.187 176.094 -0.223 0.000 1.052 160 V CA -0.585 61.583 62.300 -0.221 0.000 0.885 160 V CB 1.880 33.570 31.823 -0.222 0.000 0.999 160 V HN 1.375 nan 8.190 nan 0.000 0.424 161 T N -0.111 114.244 114.554 -0.331 0.000 2.838 161 T HA 0.764 5.115 4.350 0.001 0.000 0.292 161 T C -1.762 172.706 174.700 -0.386 0.000 1.113 161 T CA -0.760 61.216 62.100 -0.207 0.000 1.008 161 T CB 2.022 70.840 68.868 -0.084 0.000 1.259 161 T HN 0.452 nan 8.240 nan 0.000 0.520 162 W N 0.736 122.019 121.300 -0.028 0.000 2.683 162 W HA 0.615 5.274 4.660 -0.000 0.000 0.329 162 W C -0.160 176.351 176.519 -0.013 0.000 1.037 162 W CA -0.549 56.783 57.345 -0.022 0.000 1.232 162 W CB 0.809 30.250 29.460 -0.030 0.000 1.390 162 W HN 0.830 nan 8.180 nan 0.000 0.465 163 N N 2.045 120.856 118.700 0.184 0.000 2.746 163 N HA -0.212 4.528 4.740 0.001 0.000 0.250 163 N C -0.118 175.432 175.510 0.068 0.000 1.055 163 N CA 1.408 54.528 53.050 0.115 0.000 0.699 163 N CB -1.650 36.910 38.487 0.121 0.000 0.919 163 N HN 0.565 nan 8.380 nan 0.000 0.548 164 S N -1.507 114.212 115.700 0.032 0.000 3.447 164 S HA -0.133 4.337 4.470 0.001 0.000 0.371 164 S C 1.444 176.055 174.600 0.018 0.000 0.951 164 S CA 1.926 60.130 58.200 0.006 0.000 1.269 164 S CB -1.542 61.661 63.200 0.005 0.000 0.919 164 S HN 1.481 nan 8.310 nan 0.000 0.516 165 G N 0.111 108.930 108.800 0.032 0.000 2.196 165 G HA2 -0.417 3.543 3.960 0.001 0.000 0.268 165 G HA3 -0.417 3.543 3.960 0.001 0.000 0.268 165 G C 1.185 176.112 174.900 0.045 0.000 0.975 165 G CA 1.276 46.398 45.100 0.038 0.000 0.648 165 G HN 1.741 nan 8.290 nan 0.000 0.538 166 S N -0.847 114.885 115.700 0.053 0.000 2.382 166 S HA 0.154 4.624 4.470 0.001 0.000 0.228 166 S C 1.160 175.790 174.600 0.049 0.000 1.027 166 S CA 1.322 59.549 58.200 0.045 0.000 0.991 166 S CB -0.030 63.199 63.200 0.049 0.000 0.823 166 S HN 0.548 nan 8.310 nan 0.000 0.469 167 L N 1.953 123.224 121.223 0.081 0.000 2.358 167 L HA 0.560 4.900 4.340 0.001 0.000 0.274 167 L C 1.055 177.963 176.870 0.062 0.000 1.136 167 L CA 0.131 55.011 54.840 0.066 0.000 0.970 167 L CB 0.297 42.412 42.059 0.094 0.000 1.314 167 L HN 0.354 nan 8.230 nan 0.000 0.427 168 A N 2.120 124.952 122.820 0.021 0.000 2.063 168 A HA 0.591 4.911 4.320 0.001 0.000 0.211 168 A C 1.201 178.765 177.584 -0.033 0.000 1.177 168 A CA 0.581 52.620 52.037 0.003 0.000 0.759 168 A CB 0.114 19.110 19.000 -0.006 0.000 0.857 168 A HN 0.540 nan 8.150 nan 0.000 0.468 169 A N -1.231 121.565 122.820 -0.041 0.000 2.302 169 A HA 0.515 4.836 4.320 0.001 0.000 0.285 169 A C 1.281 178.815 177.584 -0.084 0.000 1.105 169 A CA 0.169 52.169 52.037 -0.061 0.000 0.816 169 A CB -0.330 18.645 19.000 -0.042 0.000 1.067 169 A HN 1.866 nan 8.150 nan 0.000 0.489 170 G N -0.157 108.588 108.800 -0.093 0.000 2.273 170 G HA2 -0.044 3.917 3.960 0.001 0.000 0.280 170 G HA3 -0.044 3.917 3.960 0.001 0.000 0.280 170 G C -0.086 174.746 174.900 -0.113 0.000 1.047 170 G CA 0.374 45.429 45.100 -0.074 0.000 0.869 170 G HN 1.409 nan 8.290 nan 0.000 0.502 171 V N -0.311 119.470 119.914 -0.221 0.000 2.680 171 V HA 0.791 4.911 4.120 0.001 0.000 0.309 171 V C -0.178 175.659 176.094 -0.429 0.000 1.052 171 V CA -1.018 61.175 62.300 -0.177 0.000 0.908 171 V CB 2.104 33.902 31.823 -0.042 0.000 1.001 171 V HN 0.442 nan 8.190 nan 0.000 0.431 172 H N 0.453 119.481 119.070 -0.070 0.000 2.877 172 H HA 0.613 5.170 4.556 0.001 0.000 0.347 172 H C -0.589 174.586 175.328 -0.255 0.000 1.042 172 H CA -0.303 55.595 56.048 -0.250 0.000 1.276 172 H CB 2.004 31.539 29.762 -0.379 0.000 1.681 172 H HN 0.618 nan 8.280 nan 0.000 0.521 173 T N 3.884 118.308 114.554 -0.216 0.000 2.792 173 T HA 0.375 4.725 4.350 0.001 0.000 0.280 173 T C -0.588 173.968 174.700 -0.240 0.000 0.990 173 T CA -0.604 61.444 62.100 -0.086 0.000 0.960 173 T CB 0.281 69.144 68.868 -0.008 0.000 0.939 173 T HN 0.217 nan 8.240 nan 0.000 0.439 174 F N 3.721 123.740 119.950 0.114 0.000 2.379 174 F HA 0.435 4.962 4.527 0.001 0.000 0.332 174 F C -1.671 174.179 175.800 0.084 0.000 1.096 174 F CA -2.330 55.727 58.000 0.095 0.000 1.105 174 F CB 0.301 39.354 39.000 0.089 0.000 1.189 174 F HN 0.353 nan 8.300 nan 0.000 0.515 175 P HA 0.084 nan 4.420 nan 0.000 0.269 175 P C -0.851 176.562 177.300 0.188 0.000 1.211 175 P CA -0.084 63.112 63.100 0.160 0.000 0.781 175 P CB 0.438 32.221 31.700 0.139 0.000 0.877 176 A N 1.370 124.291 122.820 0.169 0.000 2.257 176 A HA 0.647 4.968 4.320 0.001 0.000 0.289 176 A C -0.339 177.391 177.584 0.243 0.000 1.095 176 A CA -0.301 51.869 52.037 0.221 0.000 0.836 176 A CB 0.457 19.598 19.000 0.236 0.000 1.111 176 A HN 0.415 nan 8.150 nan 0.000 0.497 177 V N -1.606 118.462 119.914 0.257 0.000 2.925 177 V HA 0.680 4.800 4.120 0.001 0.000 0.311 177 V C -0.870 175.272 176.094 0.079 0.000 1.104 177 V CA -0.996 61.407 62.300 0.172 0.000 0.954 177 V CB 1.367 33.239 31.823 0.081 0.000 1.022 177 V HN 0.832 nan 8.190 nan 0.000 0.427 178 L N 2.929 124.111 121.223 -0.068 0.000 2.276 178 L HA 0.692 5.032 4.340 0.001 0.000 0.286 178 L C 0.055 176.803 176.870 -0.203 0.000 1.061 178 L CA 0.195 54.831 54.840 -0.339 0.000 0.807 178 L CB 1.178 43.016 42.059 -0.369 0.000 1.177 178 L HN 0.971 nan 8.230 nan 0.000 0.429 179 Q N 4.708 124.373 119.800 -0.225 0.000 2.656 179 Q HA 0.627 4.968 4.340 0.001 0.000 0.389 179 Q C -0.331 175.573 176.000 -0.160 0.000 0.883 179 Q CA 0.261 55.975 55.803 -0.147 0.000 1.056 179 Q CB 0.079 28.755 28.738 -0.103 0.000 1.391 179 Q HN 0.800 nan 8.270 nan 0.000 0.399 180 A N 0.610 123.321 122.820 -0.182 0.000 2.753 180 A HA 0.195 4.515 4.320 0.001 0.000 0.285 180 A C 0.830 178.266 177.584 -0.246 0.000 1.405 180 A CA 0.718 52.648 52.037 -0.179 0.000 0.727 180 A CB -1.984 16.940 19.000 -0.127 0.000 1.101 180 A HN 1.839 nan 8.150 nan 0.000 0.412 181 A N -1.604 121.006 122.820 -0.350 0.000 2.905 181 A HA -0.038 4.283 4.320 0.001 0.000 0.260 181 A C 0.162 177.404 177.584 -0.571 0.000 1.398 181 A CA 1.655 53.344 52.037 -0.580 0.000 0.840 181 A CB -1.996 16.704 19.000 -0.499 0.000 1.059 181 A HN 2.033 nan 8.150 nan 0.000 0.647 182 L N -2.135 118.865 121.223 -0.371 0.000 2.545 182 L HA 0.570 4.910 4.340 0.001 0.000 0.258 182 L C -0.647 176.046 176.870 -0.294 0.000 0.942 182 L CA -0.809 53.915 54.840 -0.193 0.000 0.855 182 L CB 1.886 43.859 42.059 -0.142 0.000 1.374 182 L HN 0.306 nan 8.230 nan 0.000 0.411 183 Y N 0.246 120.347 120.300 -0.331 0.000 2.496 183 Y HA 0.668 5.218 4.550 0.001 0.000 0.331 183 Y C 0.249 175.746 175.900 -0.672 0.000 1.140 183 Y CA -0.357 57.430 58.100 -0.522 0.000 1.166 183 Y CB 2.433 40.493 38.460 -0.666 0.000 1.249 183 Y HN 0.364 nan 8.280 nan 0.000 0.479 184 T N 3.965 118.453 114.554 -0.110 0.000 2.993 184 T HA 0.645 4.995 4.350 0.001 0.000 0.312 184 T C -1.741 173.047 174.700 0.148 0.000 1.115 184 T CA -0.694 61.413 62.100 0.012 0.000 1.027 184 T CB 1.246 70.130 68.868 0.026 0.000 1.116 184 T HN 0.467 nan 8.240 nan 0.000 0.464 185 L N -0.084 121.272 121.223 0.222 0.000 2.671 185 L HA 1.013 5.353 4.340 0.001 0.000 0.259 185 L C -0.690 176.312 176.870 0.219 0.000 1.021 185 L CA -1.110 53.867 54.840 0.228 0.000 0.871 185 L CB 1.309 43.525 42.059 0.261 0.000 1.472 185 L HN 0.646 nan 8.230 nan 0.000 0.410 186 S N -0.635 115.214 115.700 0.249 0.000 2.570 186 S HA 0.905 5.375 4.470 0.001 0.000 0.286 186 S C -0.691 174.148 174.600 0.399 0.000 1.099 186 S CA -0.559 57.798 58.200 0.262 0.000 0.913 186 S CB 1.618 64.930 63.200 0.187 0.000 1.085 186 S HN 1.051 nan 8.310 nan 0.000 0.480 187 S N 0.852 116.778 115.700 0.377 0.000 2.521 187 S HA 0.779 5.249 4.470 0.001 0.000 0.295 187 S C -0.227 174.677 174.600 0.507 0.000 1.098 187 S CA -0.376 58.096 58.200 0.454 0.000 0.999 187 S CB 1.343 64.790 63.200 0.412 0.000 1.034 187 S HN 1.149 nan 8.310 nan 0.000 0.483 188 S N 2.614 118.556 115.700 0.403 0.000 2.768 188 S HA 0.874 5.344 4.470 0.001 0.000 0.300 188 S C -0.573 173.965 174.600 -0.103 0.000 1.122 188 S CA -0.515 57.791 58.200 0.177 0.000 0.995 188 S CB 1.445 64.775 63.200 0.216 0.000 1.195 188 S HN 1.616 nan 8.310 nan 0.000 0.547 189 V N 1.299 121.038 119.914 -0.292 0.000 3.099 189 V HA 0.293 4.413 4.120 0.001 0.000 0.249 189 V C -0.675 175.195 176.094 -0.372 0.000 1.451 189 V CA -0.264 61.735 62.300 -0.502 0.000 0.923 189 V CB 0.938 31.998 31.823 -1.272 0.000 1.099 189 V HN 1.132 nan 8.190 nan 0.000 0.486 190 T N 6.114 120.549 114.554 -0.199 0.000 2.918 190 T HA 0.676 5.027 4.350 0.001 0.000 0.302 190 T C -0.102 174.509 174.700 -0.149 0.000 1.045 190 T CA 0.637 62.653 62.100 -0.140 0.000 1.114 190 T CB 1.168 70.001 68.868 -0.059 0.000 0.965 190 T HN 1.625 nan 8.240 nan 0.000 0.540 191 V N 1.134 120.981 119.914 -0.111 0.000 3.258 191 V HA 0.707 4.827 4.120 0.001 0.000 0.299 191 V C -3.224 172.863 176.094 -0.012 0.000 1.376 191 V CA -2.784 59.475 62.300 -0.069 0.000 1.063 191 V CB 1.747 33.518 31.823 -0.087 0.000 1.103 191 V HN 0.516 nan 8.190 nan 0.000 0.451 192 P HA 0.495 nan 4.420 nan 0.000 0.286 192 P C 0.295 177.642 177.300 0.077 0.000 1.261 192 P CA -0.275 62.846 63.100 0.036 0.000 0.821 192 P CB 1.603 33.320 31.700 0.028 0.000 1.013 193 S N 0.208 115.956 115.700 0.080 0.000 2.555 193 S HA -0.076 4.394 4.470 0.001 0.000 0.230 193 S C 1.427 176.073 174.600 0.078 0.000 0.978 193 S CA 1.011 59.277 58.200 0.111 0.000 0.934 193 S CB -0.749 62.505 63.200 0.091 0.000 0.766 193 S HN 0.591 nan 8.310 nan 0.000 0.533 194 S N -0.128 115.606 115.700 0.056 0.000 2.603 194 S HA 0.197 4.667 4.470 0.001 0.000 0.220 194 S C 1.375 176.004 174.600 0.047 0.000 0.967 194 S CA 0.339 58.561 58.200 0.037 0.000 0.920 194 S CB 0.175 63.390 63.200 0.026 0.000 0.773 194 S HN 0.303 nan 8.310 nan 0.000 0.529 195 S N -0.513 115.237 115.700 0.084 0.000 2.575 195 S HA 0.344 4.814 4.470 0.001 0.000 0.230 195 S C -0.503 174.209 174.600 0.188 0.000 1.062 195 S CA -0.572 57.693 58.200 0.108 0.000 0.913 195 S CB 0.208 63.467 63.200 0.099 0.000 0.837 195 S HN 0.724 nan 8.310 nan 0.000 0.487 196 W N 1.472 122.769 121.300 -0.006 0.000 3.022 196 W HA 0.517 5.177 4.660 -0.000 0.000 0.335 196 W C -2.853 173.666 176.519 -0.000 0.000 1.133 196 W CA -1.779 55.565 57.345 -0.001 0.000 1.219 196 W CB 1.574 31.029 29.460 -0.009 0.000 1.409 196 W HN -0.099 nan 8.180 nan 0.000 0.507 197 P HA -0.128 nan 4.420 nan 0.000 0.237 197 P C 1.665 178.686 177.300 -0.465 0.000 1.178 197 P CA 1.794 64.217 63.100 -1.128 0.000 0.766 197 P CB 0.212 31.325 31.700 -0.980 0.000 0.876 198 S N -1.713 113.855 115.700 -0.220 0.000 2.387 198 S HA -0.165 4.305 4.470 0.001 0.000 0.230 198 S C 1.229 175.801 174.600 -0.046 0.000 1.035 198 S CA 1.151 59.291 58.200 -0.100 0.000 1.014 198 S CB -0.482 62.694 63.200 -0.040 0.000 0.836 198 S HN 0.057 nan 8.310 nan 0.000 0.466 199 E N 0.655 120.864 120.200 0.015 0.000 2.950 199 E HA 0.498 4.849 4.350 0.001 0.000 0.234 199 E C -0.699 175.994 176.600 0.154 0.000 0.936 199 E CA -0.493 55.958 56.400 0.085 0.000 1.114 199 E CB 0.208 29.977 29.700 0.116 0.000 1.555 199 E HN 0.144 nan 8.360 nan 0.000 0.488 200 T N 0.706 115.370 114.554 0.182 0.000 2.772 200 T HA 0.375 4.725 4.350 0.001 0.000 0.288 200 T C -0.883 173.967 174.700 0.249 0.000 0.994 200 T CA -0.342 61.885 62.100 0.212 0.000 0.951 200 T CB 0.754 69.705 68.868 0.138 0.000 0.933 200 T HN 0.094 nan 8.240 nan 0.000 0.447 201 V N 5.078 125.182 119.914 0.317 0.000 2.357 201 V HA 0.644 4.764 4.120 0.001 0.000 0.284 201 V C -0.440 175.818 176.094 0.273 0.000 1.018 201 V CA -0.006 62.425 62.300 0.219 0.000 0.841 201 V CB 1.442 33.245 31.823 -0.034 0.000 0.991 201 V HN 0.930 nan 8.190 nan 0.000 0.437 202 T N 6.384 121.121 114.554 0.306 0.000 2.841 202 T HA 0.432 4.782 4.350 0.001 0.000 0.283 202 T C -0.581 174.221 174.700 0.170 0.000 1.000 202 T CA -0.328 61.907 62.100 0.224 0.000 0.977 202 T CB 1.028 69.966 68.868 0.116 0.000 0.979 202 T HN 1.001 nan 8.240 nan 0.000 0.446 203 c N 3.632 122.135 118.600 -0.160 0.000 2.322 203 c HA 0.788 5.358 4.570 0.001 0.000 0.324 203 c C -0.506 173.315 174.090 -0.448 0.000 1.284 203 c CA -1.120 54.701 56.329 -0.846 0.000 1.606 203 c CB -0.753 40.868 42.510 -1.481 0.000 2.251 203 c HN 0.895 nan 8.230 nan 0.000 0.502 204 N N 3.468 121.914 118.700 -0.423 0.000 2.621 204 N HA 0.460 5.200 4.740 0.001 0.000 0.237 204 N C -0.782 174.580 175.510 -0.247 0.000 0.997 204 N CA -0.511 52.391 53.050 -0.247 0.000 0.918 204 N CB 1.466 39.855 38.487 -0.163 0.000 1.122 204 N HN 0.597 nan 8.380 nan 0.000 0.510 205 V N 0.938 120.721 119.914 -0.218 0.000 2.530 205 V HA 0.641 4.761 4.120 0.001 0.000 0.282 205 V C 0.353 176.361 176.094 -0.143 0.000 1.048 205 V CA -0.513 61.673 62.300 -0.191 0.000 0.997 205 V CB 0.680 32.399 31.823 -0.173 0.000 0.987 205 V HN 0.787 nan 8.190 nan 0.000 0.477 206 A N 4.189 126.926 122.820 -0.138 0.000 2.343 206 A HA 0.606 4.926 4.320 0.001 0.000 0.308 206 A C -0.631 176.896 177.584 -0.095 0.000 1.092 206 A CA -0.514 51.462 52.037 -0.102 0.000 0.751 206 A CB 0.789 19.729 19.000 -0.101 0.000 1.203 206 A HN 0.953 nan 8.150 nan 0.000 0.452 207 H N 5.981 124.941 119.070 -0.182 0.000 2.866 207 H HA 0.305 4.862 4.556 0.001 0.000 0.287 207 H C -2.242 173.011 175.328 -0.126 0.000 1.106 207 H CA -1.814 54.110 56.048 -0.207 0.000 1.396 207 H CB 2.063 31.692 29.762 -0.221 0.000 1.469 207 H HN 0.477 nan 8.280 nan 0.000 0.500 208 P HA -0.075 nan 4.420 nan 0.000 0.218 208 P C 1.326 178.420 177.300 -0.345 0.000 1.152 208 P CA 1.017 63.957 63.100 -0.266 0.000 0.826 208 P CB 0.222 31.811 31.700 -0.184 0.000 0.790 209 A N 0.850 123.324 122.820 -0.578 0.000 2.139 209 A HA -0.135 4.185 4.320 0.001 0.000 0.221 209 A C 1.941 179.372 177.584 -0.256 0.000 1.159 209 A CA 2.160 53.947 52.037 -0.417 0.000 0.662 209 A CB -1.174 17.564 19.000 -0.437 0.000 0.796 209 A HN 0.452 nan 8.150 nan 0.000 0.463 210 S N -2.748 112.795 115.700 -0.262 0.000 2.937 210 S HA 0.302 4.772 4.470 0.001 0.000 0.252 210 S C 0.310 174.920 174.600 0.016 0.000 1.022 210 S CA 0.618 58.828 58.200 0.018 0.000 1.079 210 S CB -0.521 62.830 63.200 0.252 0.000 1.035 210 S HN 0.724 nan 8.310 nan 0.000 0.594 211 S N 1.369 117.036 115.700 -0.054 0.000 3.378 211 S HA -0.129 4.341 4.470 0.001 0.000 0.365 211 S C -0.007 174.593 174.600 0.000 0.000 0.951 211 S CA 1.076 59.257 58.200 -0.033 0.000 1.274 211 S CB -1.966 61.222 63.200 -0.021 0.000 0.915 211 S HN 0.781 nan 8.310 nan 0.000 0.513 212 T N 1.921 116.486 114.554 0.019 0.000 2.861 212 T HA 0.546 4.896 4.350 0.001 0.000 0.287 212 T C -0.246 174.454 174.700 0.001 0.000 1.003 212 T CA -0.749 61.366 62.100 0.025 0.000 0.977 212 T CB 1.727 70.630 68.868 0.058 0.000 0.996 212 T HN 0.232 nan 8.240 nan 0.000 0.448 213 K N 2.001 122.390 120.400 -0.017 0.000 2.507 213 K HA 0.660 4.980 4.320 0.001 0.000 0.252 213 K C -1.442 175.132 176.600 -0.043 0.000 0.943 213 K CA -0.691 55.574 56.287 -0.038 0.000 0.808 213 K CB 2.221 34.697 32.500 -0.040 0.000 1.142 213 K HN 0.280 nan 8.250 nan 0.000 0.426 214 V N 3.464 123.340 119.914 -0.063 0.000 2.376 214 V HA 0.190 4.310 4.120 0.001 0.000 0.287 214 V C -0.811 175.234 176.094 -0.082 0.000 1.015 214 V CA -0.850 61.411 62.300 -0.065 0.000 0.834 214 V CB 1.486 33.263 31.823 -0.077 0.000 1.001 214 V HN 0.715 nan 8.190 nan 0.000 0.428 215 D N 4.324 124.688 120.400 -0.060 0.000 2.317 215 D HA 0.309 4.950 4.640 0.001 0.000 0.234 215 D C -0.199 176.079 176.300 -0.037 0.000 1.112 215 D CA -0.492 53.471 54.000 -0.062 0.000 0.840 215 D CB 2.103 42.881 40.800 -0.038 0.000 1.078 215 D HN 0.246 nan 8.370 nan 0.000 0.486 216 K N 2.572 122.943 120.400 -0.049 0.000 2.389 216 K HA 0.143 4.463 4.320 0.001 0.000 0.261 216 K C -0.370 176.263 176.600 0.054 0.000 1.014 216 K CA -0.682 55.606 56.287 0.002 0.000 0.920 216 K CB 0.705 33.201 32.500 -0.008 0.000 1.149 216 K HN 0.123 nan 8.250 nan 0.000 0.444 217 K N 4.726 125.177 120.400 0.085 0.000 2.350 217 K HA 0.161 4.481 4.320 0.001 0.000 0.279 217 K C -0.353 176.355 176.600 0.180 0.000 1.027 217 K CA -0.373 55.997 56.287 0.138 0.000 0.969 217 K CB 0.506 33.082 32.500 0.127 0.000 0.954 217 K HN 0.510 nan 8.250 nan 0.000 0.474 218 I N 6.910 127.626 120.570 0.242 0.000 2.310 218 I HA 0.067 4.237 4.170 0.001 0.000 0.287 218 I C 0.315 176.706 176.117 0.458 0.000 1.073 218 I CA -0.489 60.970 61.300 0.265 0.000 1.216 218 I CB 0.210 38.297 38.000 0.145 0.000 1.415 218 I HN 0.388 nan 8.210 nan 0.000 0.480 219 V N 5.870 126.005 119.914 0.368 0.000 3.134 219 V HA 0.659 4.779 4.120 0.001 0.000 0.313 219 V C -2.343 174.003 176.094 0.420 0.000 1.069 219 V CA -1.756 60.757 62.300 0.355 0.000 1.048 219 V CB 0.660 32.587 31.823 0.174 0.000 1.119 219 V HN 0.384 nan 8.190 nan 0.000 0.461 220 P HA 0.395 nan 4.420 nan 0.000 0.277 220 P C -0.520 176.874 177.300 0.158 0.000 1.276 220 P CA -0.609 62.637 63.100 0.243 0.000 0.788 220 P CB 0.423 32.112 31.700 -0.018 0.000 1.114 221 R N -0.064 120.517 120.500 0.134 0.000 2.577 221 R HA 0.587 4.927 4.340 0.001 0.000 0.269 221 R C 0.349 176.681 176.300 0.054 0.000 1.084 221 R CA -0.605 55.549 56.100 0.089 0.000 1.163 221 R CB 0.307 30.655 30.300 0.079 0.000 1.100 221 R HN 0.515 nan 8.270 nan 0.000 0.547 222 A N 0.000 122.846 122.820 0.043 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.053 52.037 0.027 0.000 0.836 222 A CB 0.000 19.015 19.000 0.025 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486