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 2ez0_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 0.000 175.991 176.094 -0.171 0.000 1.182 2 V CA 0.000 62.194 62.300 -0.177 0.000 1.235 2 V CB 0.000 31.631 31.823 -0.319 0.000 1.184 3 R N 3.252 123.693 120.500 -0.098 0.000 2.445 3 R HA 0.760 5.100 4.340 0.001 0.000 0.308 3 R C -1.516 174.754 176.300 -0.050 0.000 0.961 3 R CA -0.937 55.124 56.100 -0.066 0.000 0.862 3 R CB 2.444 32.731 30.300 -0.021 0.000 1.144 3 R HN 0.584 nan 8.270 nan 0.000 0.447 4 L N 4.970 126.160 121.223 -0.054 0.000 2.337 4 L HA 0.331 4.672 4.340 0.001 0.000 0.269 4 L C -1.143 175.730 176.870 0.005 0.000 1.018 4 L CA -0.335 54.489 54.840 -0.028 0.000 0.876 4 L CB 1.329 43.357 42.059 -0.051 0.000 1.236 4 L HN 0.399 nan 8.230 nan 0.000 0.436 5 L N 5.715 126.942 121.223 0.007 0.000 2.295 5 L HA 0.485 4.825 4.340 0.001 0.000 0.281 5 L C -0.459 176.433 176.870 0.038 0.000 1.018 5 L CA -0.294 54.562 54.840 0.026 0.000 0.841 5 L CB 1.407 43.476 42.059 0.016 0.000 1.218 5 L HN 0.616 nan 8.230 nan 0.000 0.424 6 E N 3.466 123.715 120.200 0.081 0.000 2.151 6 E HA 0.392 4.743 4.350 0.001 0.000 0.275 6 E C -0.619 176.065 176.600 0.140 0.000 0.936 6 E CA -0.471 56.011 56.400 0.137 0.000 0.777 6 E CB 1.889 31.732 29.700 0.238 0.000 1.108 6 E HN 0.551 nan 8.360 nan 0.000 0.401 7 S N 2.062 117.841 115.700 0.132 0.000 2.505 7 S HA 0.758 5.228 4.470 0.001 0.000 0.273 7 S C 1.210 175.874 174.600 0.107 0.000 1.123 7 S CA 0.144 58.401 58.200 0.096 0.000 1.006 7 S CB 0.735 63.979 63.200 0.073 0.000 1.243 7 S HN 1.104 nan 8.310 nan 0.000 0.498 8 G N 0.086 108.928 108.800 0.070 0.000 2.640 8 G HA2 -0.143 3.817 3.960 0.001 0.000 0.226 8 G HA3 -0.143 3.817 3.960 0.001 0.000 0.226 8 G C 0.896 175.790 174.900 -0.010 0.000 1.222 8 G CA 0.447 45.574 45.100 0.045 0.000 0.729 8 G HN 1.585 nan 8.290 nan 0.000 0.516 9 G N 0.047 108.829 108.800 -0.032 0.000 2.939 9 G HA2 0.525 4.485 3.960 0.001 0.000 0.257 9 G HA3 0.525 4.485 3.960 0.001 0.000 0.257 9 G C 1.075 175.935 174.900 -0.066 0.000 1.259 9 G CA 1.953 47.000 45.100 -0.088 0.000 0.928 9 G HN 2.256 nan 8.290 nan 0.000 0.615 10 G N -1.714 107.037 108.800 -0.082 0.000 2.366 10 G HA2 0.392 4.352 3.960 0.001 0.000 0.190 10 G HA3 0.392 4.352 3.960 0.001 0.000 0.190 10 G C -1.514 173.362 174.900 -0.039 0.000 1.299 10 G CA -0.098 44.974 45.100 -0.045 0.000 1.056 10 G HN 1.389 nan 8.290 nan 0.000 0.468 11 L N 1.199 122.427 121.223 0.009 0.000 2.296 11 L HA 0.811 5.151 4.340 0.001 0.000 0.286 11 L C 0.117 177.007 176.870 0.034 0.000 1.023 11 L CA -0.794 54.071 54.840 0.042 0.000 0.812 11 L CB 1.418 43.548 42.059 0.118 0.000 1.223 11 L HN 1.396 nan 8.230 nan 0.000 0.421 12 V N 2.330 122.261 119.914 0.028 0.000 2.888 12 V HA 0.593 4.714 4.120 0.001 0.000 0.309 12 V C -0.869 175.240 176.094 0.026 0.000 1.114 12 V CA -0.904 61.403 62.300 0.013 0.000 0.940 12 V CB 1.515 33.325 31.823 -0.021 0.000 1.021 12 V HN 0.841 nan 8.190 nan 0.000 0.426 13 Q N 2.677 122.489 119.800 0.020 0.000 2.288 13 Q HA 0.584 4.924 4.340 0.001 0.000 0.254 13 Q C -2.637 173.365 176.000 0.003 0.000 0.932 13 Q CA -1.833 53.980 55.803 0.018 0.000 0.902 13 Q CB 0.469 29.214 28.738 0.012 0.000 1.203 13 Q HN 0.556 nan 8.270 nan 0.000 0.415 14 P HA -0.151 nan 4.420 nan 0.000 0.266 14 P C 0.599 177.889 177.300 -0.016 0.000 1.162 14 P CA 1.902 64.999 63.100 -0.005 0.000 0.758 14 P CB 0.159 31.858 31.700 -0.002 0.000 0.774 15 G N 1.346 110.130 108.800 -0.026 0.000 2.153 15 G HA2 -0.146 3.815 3.960 0.001 0.000 0.252 15 G HA3 -0.146 3.815 3.960 0.001 0.000 0.252 15 G C 0.597 175.475 174.900 -0.037 0.000 0.994 15 G CA -0.067 45.012 45.100 -0.035 0.000 0.698 15 G HN 0.903 nan 8.290 nan 0.000 0.521 16 G N -1.257 107.522 108.800 -0.036 0.000 2.568 16 G HA2 0.724 4.685 3.960 0.001 0.000 0.293 16 G HA3 0.724 4.685 3.960 0.001 0.000 0.293 16 G C -0.313 174.557 174.900 -0.050 0.000 1.347 16 G CA 0.305 45.383 45.100 -0.036 0.000 1.039 16 G HN 0.941 nan 8.290 nan 0.000 0.523 17 S N -0.594 115.078 115.700 -0.048 0.000 2.575 17 S HA 0.567 5.038 4.470 0.001 0.000 0.278 17 S C -0.774 173.794 174.600 -0.054 0.000 1.139 17 S CA -0.533 57.634 58.200 -0.056 0.000 0.954 17 S CB 1.275 64.445 63.200 -0.051 0.000 1.054 17 S HN 0.850 nan 8.310 nan 0.000 0.483 18 L N 0.322 121.503 121.223 -0.069 0.000 2.436 18 L HA 0.695 5.036 4.340 0.001 0.000 0.268 18 L C -0.829 175.999 176.870 -0.070 0.000 0.974 18 L CA -0.825 53.973 54.840 -0.070 0.000 0.826 18 L CB 1.747 43.749 42.059 -0.095 0.000 1.291 18 L HN 0.479 nan 8.230 nan 0.000 0.406 19 K N 4.519 124.897 120.400 -0.037 0.000 2.206 19 K HA 0.467 4.788 4.320 0.001 0.000 0.268 19 K C -0.731 175.896 176.600 0.045 0.000 1.111 19 K CA -0.522 55.765 56.287 -0.000 0.000 0.955 19 K CB 0.545 33.046 32.500 0.001 0.000 1.406 19 K HN 0.695 nan 8.250 nan 0.000 0.427 20 L N 2.452 123.670 121.223 -0.010 0.000 2.416 20 L HA 0.135 4.475 4.340 0.001 0.000 0.272 20 L C 0.269 177.311 176.870 0.286 0.000 1.161 20 L CA 0.024 54.885 54.840 0.034 0.000 0.845 20 L CB 1.323 43.256 42.059 -0.210 0.000 1.119 20 L HN 0.556 nan 8.230 nan 0.000 0.464 21 S N 1.268 117.166 115.700 0.329 0.000 2.621 21 S HA 0.528 4.999 4.470 0.001 0.000 0.302 21 S C -0.828 173.940 174.600 0.280 0.000 1.093 21 S CA -0.595 57.796 58.200 0.319 0.000 1.017 21 S CB 2.085 65.424 63.200 0.232 0.000 1.077 21 S HN 0.753 nan 8.310 nan 0.000 0.517 22 c N 2.628 121.272 118.600 0.073 0.000 2.781 22 c HA 0.765 5.336 4.570 0.001 0.000 0.348 22 c C -0.178 173.832 174.090 -0.133 0.000 1.051 22 c CA -0.543 55.772 56.329 -0.023 0.000 1.347 22 c CB -1.071 41.318 42.510 -0.201 0.000 1.846 22 c HN 0.962 nan 8.230 nan 0.000 0.473 23 A N 4.493 127.259 122.820 -0.090 0.000 2.301 23 A HA 0.824 5.145 4.320 0.001 0.000 0.298 23 A C 0.387 177.921 177.584 -0.085 0.000 1.185 23 A CA 0.338 52.300 52.037 -0.125 0.000 0.830 23 A CB 0.656 19.614 19.000 -0.071 0.000 1.112 23 A HN 1.968 nan 8.150 nan 0.000 0.508 24 A N 2.183 124.926 122.820 -0.130 0.000 2.320 24 A HA 0.892 5.213 4.320 0.001 0.000 0.334 24 A C 0.153 177.790 177.584 0.088 0.000 1.147 24 A CA 0.114 52.189 52.037 0.064 0.000 0.820 24 A CB 0.818 19.937 19.000 0.197 0.000 1.218 24 A HN 2.185 nan 8.150 nan 0.000 0.482 25 S N -0.841 115.003 115.700 0.239 0.000 2.558 25 S HA 0.624 5.094 4.470 0.001 0.000 0.277 25 S C 0.077 174.830 174.600 0.256 0.000 1.143 25 S CA 0.136 58.446 58.200 0.184 0.000 0.865 25 S CB 0.887 64.129 63.200 0.071 0.000 1.102 25 S HN 2.665 nan 8.310 nan 0.000 0.454 26 G N 0.667 109.615 108.800 0.246 0.000 2.134 26 G HA2 0.174 4.135 3.960 0.001 0.000 0.209 26 G HA3 0.174 4.135 3.960 0.001 0.000 0.209 26 G C -0.285 174.831 174.900 0.360 0.000 0.993 26 G CA 0.501 45.723 45.100 0.203 0.000 0.669 26 G HN 2.175 nan 8.290 nan 0.000 0.519 27 F N -1.811 118.167 119.950 0.045 0.000 2.944 27 F HA 0.651 5.178 4.527 0.000 0.000 0.324 27 F C -1.355 174.534 175.800 0.149 0.000 1.151 27 F CA -2.153 55.903 58.000 0.093 0.000 0.883 27 F CB 0.401 39.448 39.000 0.078 0.000 1.341 27 F HN 0.013 nan 8.300 nan 0.000 0.456 28 D N 1.260 121.664 120.400 0.006 0.000 2.325 28 D HA 0.155 4.795 4.640 0.001 0.000 0.251 28 D C 0.637 176.758 176.300 -0.298 0.000 1.196 28 D CA 0.034 53.976 54.000 -0.097 0.000 0.866 28 D CB 0.307 41.130 40.800 0.038 0.000 1.101 28 D HN 0.538 nan 8.370 nan 0.000 0.476 29 Y N 3.164 123.160 120.300 -0.507 0.000 2.165 29 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 29 Y C 1.121 176.955 175.900 -0.109 0.000 1.155 29 Y CA 0.918 58.748 58.100 -0.449 0.000 1.164 29 Y CB -0.391 37.898 38.460 -0.286 0.000 0.978 29 Y HN 0.299 nan 8.280 nan 0.000 0.513 30 S N 0.336 115.992 115.700 -0.074 0.000 2.650 30 S HA 0.043 4.514 4.470 0.001 0.000 0.251 30 S C 0.806 175.372 174.600 -0.058 0.000 1.325 30 S CA 0.061 58.205 58.200 -0.094 0.000 0.967 30 S CB 0.311 63.490 63.200 -0.034 0.000 1.000 30 S HN 0.351 nan 8.310 nan 0.000 0.584 31 R N -1.945 118.522 120.500 -0.055 0.000 4.018 31 R HA -0.212 4.128 4.340 0.001 0.000 0.412 31 R C -0.966 175.291 176.300 -0.072 0.000 1.112 31 R CA 1.526 57.586 56.100 -0.067 0.000 1.358 31 R CB -2.126 28.086 30.300 -0.147 0.000 1.925 31 R HN 0.704 nan 8.270 nan 0.000 0.561 32 Y N -1.017 119.315 120.300 0.054 0.000 2.364 32 Y HA 0.296 4.846 4.550 0.000 0.000 0.340 32 Y C 0.153 176.118 175.900 0.108 0.000 0.975 32 Y CA -1.155 57.038 58.100 0.155 0.000 1.089 32 Y CB 1.171 39.687 38.460 0.093 0.000 1.192 32 Y HN -0.103 nan 8.280 nan 0.000 0.454 33 W N 5.647 127.142 121.300 0.324 0.000 2.358 33 W HA 0.369 5.029 4.660 0.000 0.000 0.307 33 W C -0.705 175.897 176.519 0.140 0.000 1.203 33 W CA -0.682 56.762 57.345 0.166 0.000 1.279 33 W CB 0.539 30.100 29.460 0.167 0.000 1.264 33 W HN 0.206 nan 8.180 nan 0.000 0.474 34 M N 3.405 123.099 119.600 0.156 0.000 2.318 34 M HA 0.423 4.903 4.480 0.001 0.000 0.347 34 M C 0.371 176.748 176.300 0.129 0.000 1.175 34 M CA -0.471 54.887 55.300 0.096 0.000 1.075 34 M CB 1.210 33.812 32.600 0.002 0.000 1.614 34 M HN 0.461 nan 8.290 nan 0.000 0.456 35 S N 1.172 116.930 115.700 0.097 0.000 2.685 35 S HA 0.826 5.297 4.470 0.001 0.000 0.282 35 S C -2.017 172.592 174.600 0.015 0.000 1.159 35 S CA -0.801 57.533 58.200 0.224 0.000 0.833 35 S CB 1.712 65.264 63.200 0.586 0.000 1.151 35 S HN 0.674 nan 8.310 nan 0.000 0.485 36 W N -0.184 121.178 121.300 0.104 0.000 2.936 36 W HA 0.757 5.418 4.660 0.001 0.000 0.338 36 W C -1.286 175.175 176.519 -0.096 0.000 1.121 36 W CA -0.592 56.756 57.345 0.005 0.000 1.209 36 W CB 2.280 31.705 29.460 -0.060 0.000 1.420 36 W HN 0.620 nan 8.180 nan 0.000 0.516 37 V N 2.792 122.845 119.914 0.233 0.000 2.851 37 V HA 0.563 4.683 4.120 0.001 0.000 0.307 37 V C -0.564 175.613 176.094 0.139 0.000 1.129 37 V CA -1.338 61.023 62.300 0.101 0.000 0.932 37 V CB 2.032 33.880 31.823 0.041 0.000 1.024 37 V HN 0.576 nan 8.190 nan 0.000 0.426 38 R N 3.242 123.676 120.500 -0.110 0.000 2.637 38 R HA 0.782 5.123 4.340 0.001 0.000 0.291 38 R C -0.940 175.313 176.300 -0.078 0.000 0.963 38 R CA -0.801 55.123 56.100 -0.294 0.000 0.901 38 R CB 2.371 32.092 30.300 -0.966 0.000 1.160 38 R HN 0.701 nan 8.270 nan 0.000 0.457 39 Q N 2.550 122.318 119.800 -0.052 0.000 2.341 39 Q HA 0.463 4.804 4.340 0.001 0.000 0.268 39 Q C -1.236 174.759 176.000 -0.007 0.000 1.013 39 Q CA -0.657 55.160 55.803 0.023 0.000 0.798 39 Q CB 1.995 30.801 28.738 0.114 0.000 1.253 39 Q HN 0.829 nan 8.270 nan 0.000 0.457 40 A N 5.553 128.381 122.820 0.014 0.000 2.409 40 A HA 0.439 4.759 4.320 0.001 0.000 0.262 40 A C -2.285 175.315 177.584 0.026 0.000 1.113 40 A CA -1.347 50.708 52.037 0.030 0.000 0.790 40 A CB -0.036 18.988 19.000 0.040 0.000 1.046 40 A HN 0.626 nan 8.150 nan 0.000 0.496 41 P HA 0.052 nan 4.420 nan 0.000 0.257 41 P C 1.251 178.564 177.300 0.022 0.000 1.153 41 P CA 2.345 65.455 63.100 0.017 0.000 0.762 41 P CB 0.282 31.994 31.700 0.021 0.000 0.743 42 G N 2.776 111.585 108.800 0.016 0.000 2.550 42 G HA2 -0.269 3.691 3.960 0.001 0.000 0.233 42 G HA3 -0.269 3.691 3.960 0.001 0.000 0.233 42 G C 0.556 175.468 174.900 0.019 0.000 1.170 42 G CA 0.064 45.174 45.100 0.017 0.000 0.693 42 G HN 0.488 nan 8.290 nan 0.000 0.512 43 K N 1.483 121.898 120.400 0.025 0.000 2.332 43 K HA 0.499 4.820 4.320 0.001 0.000 0.246 43 K C 1.385 178.003 176.600 0.029 0.000 1.066 43 K CA 0.324 56.629 56.287 0.029 0.000 0.898 43 K CB -0.433 32.088 32.500 0.034 0.000 1.192 43 K HN 0.487 nan 8.250 nan 0.000 0.509 44 G N -0.276 108.546 108.800 0.036 0.000 2.574 44 G HA2 0.468 4.429 3.960 0.001 0.000 0.248 44 G HA3 0.468 4.429 3.960 0.001 0.000 0.248 44 G C -0.727 174.207 174.900 0.057 0.000 1.422 44 G CA -0.527 44.597 45.100 0.040 0.000 1.051 44 G HN 0.225 nan 8.290 nan 0.000 0.560 45 L N -1.041 120.227 121.223 0.076 0.000 2.344 45 L HA 0.646 4.986 4.340 0.001 0.000 0.272 45 L C -0.134 176.799 176.870 0.105 0.000 1.035 45 L CA -0.631 54.277 54.840 0.113 0.000 0.807 45 L CB 1.519 43.681 42.059 0.171 0.000 1.237 45 L HN 0.368 nan 8.230 nan 0.000 0.442 46 K N 1.046 121.499 120.400 0.089 0.000 2.541 46 K HA 0.267 4.588 4.320 0.001 0.000 0.250 46 K C -1.676 174.972 176.600 0.080 0.000 0.950 46 K CA -0.520 55.819 56.287 0.088 0.000 0.805 46 K CB 1.824 34.349 32.500 0.041 0.000 1.166 46 K HN 0.556 nan 8.250 nan 0.000 0.430 47 W N 5.650 126.942 121.300 -0.013 0.000 2.251 47 W HA 0.057 4.718 4.660 0.000 0.000 0.327 47 W C 0.028 176.520 176.519 -0.044 0.000 1.361 47 W CA -0.187 57.147 57.345 -0.018 0.000 1.234 47 W CB 0.372 29.887 29.460 0.090 0.000 1.212 47 W HN 0.547 nan 8.180 nan 0.000 0.557 48 I N 4.306 124.347 120.570 -0.880 0.000 2.731 48 I HA 0.334 4.504 4.170 0.001 0.000 0.235 48 I C 1.330 176.503 176.117 -1.573 0.000 1.064 48 I CA 1.183 61.853 61.300 -1.049 0.000 1.439 48 I CB -1.353 36.128 38.000 -0.865 0.000 1.255 48 I HN 0.543 nan 8.210 nan 0.000 0.446 49 G N 0.330 108.348 108.800 -1.304 0.000 2.866 49 G HA2 0.616 4.577 3.960 0.001 0.000 0.289 49 G HA3 0.616 4.577 3.960 0.001 0.000 0.289 49 G C -1.570 173.334 174.900 0.007 0.000 1.396 49 G CA -0.283 44.224 45.100 -0.987 0.000 0.848 49 G HN 0.339 nan 8.290 nan 0.000 0.515 50 E N -1.444 118.894 120.200 0.230 0.000 2.354 50 E HA 0.553 4.904 4.350 0.001 0.000 0.283 50 E C -1.860 174.824 176.600 0.139 0.000 0.938 50 E CA -0.877 55.754 56.400 0.385 0.000 0.777 50 E CB 2.561 32.621 29.700 0.600 0.000 1.222 50 E HN 0.596 nan 8.360 nan 0.000 0.423 51 I N 3.823 124.420 120.570 0.045 0.000 2.476 51 I HA 0.246 4.417 4.170 0.001 0.000 0.281 51 I C -0.377 175.462 176.117 -0.462 0.000 1.040 51 I CA -0.765 60.439 61.300 -0.159 0.000 1.094 51 I CB 0.913 38.875 38.000 -0.062 0.000 1.219 51 I HN 0.779 nan 8.210 nan 0.000 0.450 52 N N 8.013 126.067 118.700 -1.077 0.000 2.237 52 N HA 0.043 4.783 4.740 0.001 0.000 0.222 52 N C -2.160 172.847 175.510 -0.838 0.000 1.311 52 N CA -0.413 51.548 53.050 -1.816 0.000 0.880 52 N CB 0.068 37.337 38.487 -2.030 0.000 1.106 52 N HN 0.312 nan 8.380 nan 0.000 0.435 53 P HA -0.216 nan 4.420 nan 0.000 0.206 53 P C 1.311 178.470 177.300 -0.235 0.000 1.142 53 P CA 2.452 65.345 63.100 -0.344 0.000 0.946 53 P CB -0.256 31.315 31.700 -0.214 0.000 0.777 54 V N -3.056 116.745 119.914 -0.189 0.000 3.488 54 V HA -0.075 4.045 4.120 0.001 0.000 0.273 54 V C 0.633 176.660 176.094 -0.112 0.000 1.209 54 V CA 0.882 63.114 62.300 -0.113 0.000 1.179 54 V CB -2.199 29.577 31.823 -0.078 0.000 0.842 54 V HN 0.391 nan 8.190 nan 0.000 0.515 55 S N -0.429 115.166 115.700 -0.175 0.000 3.473 55 S HA -0.265 4.205 4.470 0.001 0.000 0.339 55 S C 1.006 175.546 174.600 -0.100 0.000 1.148 55 S CA 1.081 59.201 58.200 -0.134 0.000 0.969 55 S CB -2.852 60.322 63.200 -0.043 0.000 0.936 55 S HN 1.857 nan 8.310 nan 0.000 0.530 56 S N -1.233 114.391 115.700 -0.127 0.000 2.605 56 S HA 0.447 4.917 4.470 0.001 0.000 0.217 56 S C 0.340 174.901 174.600 -0.065 0.000 0.958 56 S CA 0.267 58.425 58.200 -0.071 0.000 0.919 56 S CB 0.142 63.309 63.200 -0.055 0.000 0.780 56 S HN 0.718 nan 8.310 nan 0.000 0.507 57 T N 1.857 116.340 114.554 -0.119 0.000 3.041 57 T HA 0.594 4.945 4.350 0.001 0.000 0.321 57 T C -1.187 173.461 174.700 -0.086 0.000 1.184 57 T CA -0.558 61.499 62.100 -0.071 0.000 1.050 57 T CB 1.498 70.335 68.868 -0.052 0.000 1.159 57 T HN 0.287 nan 8.240 nan 0.000 0.469 58 I N 3.354 123.938 120.570 0.022 0.000 2.651 58 I HA 0.357 4.527 4.170 0.001 0.000 0.287 58 I C -1.320 174.835 176.117 0.064 0.000 1.244 58 I CA -0.939 60.361 61.300 0.001 0.000 1.061 58 I CB 2.009 40.036 38.000 0.045 0.000 1.286 58 I HN 0.478 nan 8.210 nan 0.000 0.434 59 N N 5.026 123.732 118.700 0.011 0.000 2.328 59 N HA 0.690 5.431 4.740 0.001 0.000 0.299 59 N C -1.425 174.039 175.510 -0.077 0.000 1.179 59 N CA -0.661 52.502 53.050 0.190 0.000 0.793 59 N CB 2.110 40.806 38.487 0.348 0.000 1.366 59 N HN 0.331 nan 8.380 nan 0.000 0.493 60 Y N -0.999 119.373 120.300 0.120 0.000 2.665 60 Y HA 0.426 4.977 4.550 0.001 0.000 0.336 60 Y C 0.909 176.791 175.900 -0.031 0.000 1.085 60 Y CA -0.890 57.108 58.100 -0.169 0.000 1.096 60 Y CB 0.524 38.965 38.460 -0.032 0.000 1.301 60 Y HN 0.408 nan 8.280 nan 0.000 0.493 61 T N -1.093 113.462 114.554 0.002 0.000 2.698 61 T HA 0.276 4.627 4.350 0.001 0.000 0.295 61 T C -2.608 172.216 174.700 0.207 0.000 1.007 61 T CA -1.691 60.523 62.100 0.191 0.000 0.980 61 T CB 0.049 68.994 68.868 0.129 0.000 1.036 61 T HN 0.227 nan 8.240 nan 0.000 0.526 62 P HA 0.267 nan 4.420 nan 0.000 0.267 62 P C -0.710 176.671 177.300 0.134 0.000 1.328 62 P CA 0.039 63.224 63.100 0.142 0.000 0.990 62 P CB -0.141 31.631 31.700 0.119 0.000 1.168 63 S N 2.951 118.729 115.700 0.130 0.000 2.541 63 S HA 0.494 4.964 4.470 0.001 0.000 0.271 63 S C -0.214 174.400 174.600 0.024 0.000 1.133 63 S CA -0.936 57.328 58.200 0.106 0.000 0.876 63 S CB 0.814 64.167 63.200 0.255 0.000 1.105 63 S HN 0.045 nan 8.310 nan 0.000 0.470 64 L N 2.410 123.612 121.223 -0.034 0.000 2.367 64 L HA 0.167 4.507 4.340 0.001 0.000 0.215 64 L C 1.817 178.620 176.870 -0.111 0.000 1.197 64 L CA -0.960 53.843 54.840 -0.063 0.000 0.836 64 L CB -0.207 41.813 42.059 -0.064 0.000 1.242 64 L HN 0.753 nan 8.230 nan 0.000 0.553 65 K N 0.901 121.240 120.400 -0.103 0.000 2.008 65 K HA -0.243 4.077 4.320 0.001 0.000 0.233 65 K C 0.707 177.198 176.600 -0.182 0.000 0.945 65 K CA 2.112 58.328 56.287 -0.118 0.000 1.024 65 K CB -0.803 31.642 32.500 -0.092 0.000 0.687 65 K HN 0.619 nan 8.250 nan 0.000 0.545 66 D N -0.314 119.977 120.400 -0.181 0.000 2.696 66 D HA 0.069 4.709 4.640 0.001 0.000 0.269 66 D C 0.943 177.093 176.300 -0.251 0.000 1.319 66 D CA -0.241 53.633 54.000 -0.208 0.000 0.826 66 D CB 0.663 41.381 40.800 -0.137 0.000 1.086 66 D HN 0.064 nan 8.370 nan 0.000 0.481 67 K N 0.426 120.617 120.400 -0.349 0.000 2.089 67 K HA -0.103 4.218 4.320 0.001 0.000 0.210 67 K C -0.292 175.898 176.600 -0.684 0.000 1.048 67 K CA 1.242 57.187 56.287 -0.570 0.000 0.926 67 K CB -0.162 31.862 32.500 -0.793 0.000 0.714 67 K HN 0.156 nan 8.250 nan 0.000 0.448 68 F N -0.614 119.260 119.950 -0.127 0.000 2.522 68 F HA 0.499 5.026 4.527 0.001 0.000 0.324 68 F C 0.018 175.786 175.800 -0.053 0.000 1.077 68 F CA -1.129 56.845 58.000 -0.044 0.000 0.944 68 F CB 1.606 40.671 39.000 0.109 0.000 1.175 68 F HN -0.308 nan 8.300 nan 0.000 0.468 69 I N 4.164 124.942 120.570 0.346 0.000 2.714 69 I HA 0.240 4.411 4.170 0.001 0.000 0.274 69 I C -0.905 175.421 176.117 0.348 0.000 1.261 69 I CA -0.104 61.380 61.300 0.307 0.000 1.008 69 I CB 0.716 38.791 38.000 0.126 0.000 1.289 69 I HN 0.448 nan 8.210 nan 0.000 0.529 70 I N 3.644 124.489 120.570 0.458 0.000 2.529 70 I HA 0.283 4.454 4.170 0.001 0.000 0.284 70 I C 0.752 177.031 176.117 0.270 0.000 1.082 70 I CA 0.415 61.894 61.300 0.298 0.000 1.406 70 I CB 1.194 39.294 38.000 0.165 0.000 1.405 70 I HN 0.575 nan 8.210 nan 0.000 0.548 71 S N 6.384 122.275 115.700 0.319 0.000 2.688 71 S HA 0.801 5.271 4.470 0.001 0.000 0.275 71 S C -0.940 173.869 174.600 0.350 0.000 1.175 71 S CA -1.042 57.323 58.200 0.275 0.000 0.818 71 S CB 2.748 66.091 63.200 0.239 0.000 1.157 71 S HN 0.821 nan 8.310 nan 0.000 0.482 72 R N 0.414 121.096 120.500 0.302 0.000 2.594 72 R HA 0.484 4.825 4.340 0.001 0.000 0.265 72 R C -2.585 173.881 176.300 0.276 0.000 1.070 72 R CA -0.401 55.882 56.100 0.304 0.000 0.909 72 R CB 1.406 31.855 30.300 0.247 0.000 1.243 72 R HN 0.711 nan 8.270 nan 0.000 0.455 73 D N 2.048 122.611 120.400 0.271 0.000 2.458 73 D HA 0.259 4.899 4.640 0.001 0.000 0.258 73 D C -0.072 176.319 176.300 0.152 0.000 1.134 73 D CA -0.551 53.575 54.000 0.210 0.000 0.915 73 D CB 0.830 41.787 40.800 0.262 0.000 1.028 73 D HN 0.486 nan 8.370 nan 0.000 0.508 74 N N 2.264 121.077 118.700 0.188 0.000 2.513 74 N HA -0.136 4.605 4.740 0.001 0.000 0.187 74 N C 1.473 177.046 175.510 0.105 0.000 1.056 74 N CA 0.812 54.000 53.050 0.229 0.000 0.907 74 N CB 0.049 38.642 38.487 0.176 0.000 0.954 74 N HN 0.538 nan 8.380 nan 0.000 0.445 75 A N 0.197 123.060 122.820 0.071 0.000 2.119 75 A HA 0.010 4.330 4.320 0.001 0.000 0.216 75 A C 1.663 179.254 177.584 0.012 0.000 1.152 75 A CA 0.998 53.060 52.037 0.041 0.000 0.708 75 A CB 0.105 19.133 19.000 0.046 0.000 0.805 75 A HN 0.164 nan 8.150 nan 0.000 0.460 76 K N -0.574 119.819 120.400 -0.011 0.000 2.506 76 K HA 0.163 4.483 4.320 0.001 0.000 0.204 76 K C -0.858 175.618 176.600 -0.206 0.000 1.045 76 K CA 0.086 56.336 56.287 -0.061 0.000 1.074 76 K CB 0.557 33.054 32.500 -0.005 0.000 0.842 76 K HN 0.223 nan 8.250 nan 0.000 0.514 77 D N 1.354 121.572 120.400 -0.303 0.000 2.733 77 D HA -0.165 4.475 4.640 0.001 0.000 0.232 77 D C -0.851 174.794 176.300 -1.091 0.000 1.161 77 D CA 1.377 54.872 54.000 -0.842 0.000 0.653 77 D CB -0.956 39.529 40.800 -0.524 0.000 1.052 77 D HN 0.110 nan 8.370 nan 0.000 0.424 78 T N 0.015 114.154 114.554 -0.692 0.000 2.841 78 T HA 0.576 4.926 4.350 0.001 0.000 0.283 78 T C -0.283 174.147 174.700 -0.451 0.000 1.000 78 T CA -0.798 60.961 62.100 -0.569 0.000 0.977 78 T CB 1.981 70.540 68.868 -0.515 0.000 0.979 78 T HN 0.109 nan 8.240 nan 0.000 0.446 79 L N 3.607 124.633 121.223 -0.329 0.000 2.322 79 L HA 0.666 5.007 4.340 0.001 0.000 0.279 79 L C -1.590 175.241 176.870 -0.065 0.000 1.036 79 L CA -0.476 54.323 54.840 -0.067 0.000 0.807 79 L CB 0.427 42.454 42.059 -0.053 0.000 1.226 79 L HN 0.650 nan 8.230 nan 0.000 0.433 80 Y N 4.409 124.978 120.300 0.449 0.000 2.598 80 Y HA 0.759 5.310 4.550 0.001 0.000 0.340 80 Y C -0.899 175.280 175.900 0.464 0.000 1.038 80 Y CA -1.009 57.359 58.100 0.447 0.000 1.100 80 Y CB 2.068 40.669 38.460 0.235 0.000 1.281 80 Y HN 0.563 nan 8.280 nan 0.000 0.488 81 L N 1.847 123.261 121.223 0.318 0.000 2.614 81 L HA 0.405 4.745 4.340 0.001 0.000 0.264 81 L C -1.766 175.076 176.870 -0.047 0.000 0.940 81 L CA -0.437 54.342 54.840 -0.102 0.000 0.903 81 L CB 2.012 43.469 42.059 -1.005 0.000 1.306 81 L HN 0.665 nan 8.230 nan 0.000 0.410 82 Q N 5.941 125.763 119.800 0.036 0.000 2.333 82 Q HA 0.692 5.032 4.340 0.001 0.000 0.265 82 Q C -1.161 174.860 176.000 0.035 0.000 0.989 82 Q CA -0.453 55.360 55.803 0.017 0.000 0.842 82 Q CB 2.493 31.243 28.738 0.021 0.000 1.262 82 Q HN 0.597 nan 8.270 nan 0.000 0.451 83 I N 1.482 122.043 120.570 -0.015 0.000 2.404 83 I HA 0.428 4.599 4.170 0.001 0.000 0.293 83 I C 0.061 176.119 176.117 -0.098 0.000 0.992 83 I CA -0.680 60.592 61.300 -0.047 0.000 1.149 83 I CB 1.709 39.699 38.000 -0.016 0.000 1.315 83 I HN 0.519 nan 8.210 nan 0.000 0.446 84 S N 3.764 119.377 115.700 -0.145 0.000 2.607 84 S HA 0.534 5.004 4.470 0.001 0.000 0.303 84 S C -0.287 174.232 174.600 -0.135 0.000 1.086 84 S CA -0.951 57.178 58.200 -0.119 0.000 0.995 84 S CB 1.692 64.827 63.200 -0.108 0.000 1.084 84 S HN 0.669 nan 8.310 nan 0.000 0.507 85 K N 0.343 120.684 120.400 -0.098 0.000 3.490 85 K HA -0.135 4.186 4.320 0.001 0.000 0.273 85 K C 0.269 176.813 176.600 -0.094 0.000 0.916 85 K CA 0.608 56.843 56.287 -0.088 0.000 0.718 85 K CB -2.058 30.386 32.500 -0.094 0.000 1.477 85 K HN 0.902 nan 8.250 nan 0.000 0.452 86 V N -0.895 118.972 119.914 -0.078 0.000 2.924 86 V HA 0.493 4.613 4.120 0.001 0.000 0.305 86 V C 0.538 176.610 176.094 -0.037 0.000 1.073 86 V CA -0.262 62.000 62.300 -0.064 0.000 1.098 86 V CB 1.255 33.047 31.823 -0.053 0.000 1.000 86 V HN 0.552 nan 8.190 nan 0.000 0.484 87 R N 1.792 122.281 120.500 -0.018 0.000 2.799 87 R HA 0.546 4.887 4.340 0.001 0.000 0.270 87 R C 1.097 177.411 176.300 0.024 0.000 1.010 87 R CA -0.085 56.015 56.100 -0.001 0.000 0.916 87 R CB 1.302 31.597 30.300 -0.008 0.000 1.228 87 R HN 0.852 nan 8.270 nan 0.000 0.469 88 S N 0.211 115.929 115.700 0.030 0.000 2.413 88 S HA -0.267 4.203 4.470 0.001 0.000 0.237 88 S C 1.010 175.645 174.600 0.058 0.000 1.044 88 S CA 1.943 60.171 58.200 0.045 0.000 1.024 88 S CB -0.450 62.776 63.200 0.042 0.000 0.829 88 S HN 0.750 nan 8.310 nan 0.000 0.475 89 E N 1.413 121.646 120.200 0.056 0.000 2.338 89 E HA -0.002 4.349 4.350 0.001 0.000 0.197 89 E C 1.010 177.674 176.600 0.107 0.000 1.007 89 E CA 1.060 57.502 56.400 0.071 0.000 0.849 89 E CB -0.296 29.440 29.700 0.061 0.000 0.774 89 E HN 0.632 nan 8.360 nan 0.000 0.506 90 D N -0.580 119.890 120.400 0.116 0.000 2.339 90 D HA 0.009 4.649 4.640 0.001 0.000 0.217 90 D C -0.322 176.102 176.300 0.206 0.000 1.050 90 D CA 0.366 54.483 54.000 0.195 0.000 0.856 90 D CB 0.246 41.131 40.800 0.141 0.000 0.922 90 D HN -0.065 nan 8.370 nan 0.000 0.518 91 T N 1.221 115.855 114.554 0.134 0.000 2.723 91 T HA 0.644 4.994 4.350 0.001 0.000 0.297 91 T C 0.048 174.833 174.700 0.140 0.000 0.925 91 T CA -0.203 61.963 62.100 0.110 0.000 1.030 91 T CB 0.831 69.741 68.868 0.071 0.000 0.905 91 T HN 0.116 nan 8.240 nan 0.000 0.502 92 A N 3.303 126.247 122.820 0.206 0.000 2.438 92 A HA 0.674 4.995 4.320 0.001 0.000 0.301 92 A C -1.929 175.776 177.584 0.202 0.000 1.101 92 A CA -0.849 51.285 52.037 0.161 0.000 0.621 92 A CB 0.576 19.644 19.000 0.114 0.000 1.350 92 A HN 0.602 nan 8.150 nan 0.000 0.496 93 L N 0.845 122.093 121.223 0.042 0.000 2.276 93 L HA 0.600 4.941 4.340 0.001 0.000 0.286 93 L C -1.354 175.450 176.870 -0.110 0.000 1.061 93 L CA -0.010 54.775 54.840 -0.092 0.000 0.807 93 L CB -0.152 41.718 42.059 -0.315 0.000 1.177 93 L HN 0.513 nan 8.230 nan 0.000 0.429 94 Y N 5.427 125.591 120.300 -0.228 0.000 2.369 94 Y HA 0.414 4.964 4.550 0.001 0.000 0.337 94 Y C -0.799 175.181 175.900 0.134 0.000 0.961 94 Y CA -0.643 57.442 58.100 -0.026 0.000 1.186 94 Y CB 0.856 39.322 38.460 0.010 0.000 1.139 94 Y HN 0.482 nan 8.280 nan 0.000 0.494 95 Y N 1.944 122.504 120.300 0.434 0.000 2.387 95 Y HA 0.489 5.040 4.550 0.001 0.000 0.330 95 Y C 0.180 176.262 175.900 0.303 0.000 1.133 95 Y CA -1.641 56.693 58.100 0.390 0.000 1.152 95 Y CB 1.146 39.876 38.460 0.450 0.000 1.215 95 Y HN 0.584 nan 8.280 nan 0.000 0.466 96 c N 0.884 119.558 118.600 0.124 0.000 2.319 96 c HA 0.980 5.551 4.570 0.001 0.000 0.323 96 c C 0.188 174.177 174.090 -0.168 0.000 1.277 96 c CA -0.858 55.204 56.329 -0.444 0.000 1.517 96 c CB -0.533 41.338 42.510 -1.064 0.000 2.206 96 c HN 0.996 nan 8.230 nan 0.000 0.486 97 A N 4.083 126.806 122.820 -0.161 0.000 2.269 97 A HA 0.909 5.229 4.320 0.001 0.000 0.327 97 A C -0.168 177.386 177.584 -0.049 0.000 1.112 97 A CA -0.755 51.198 52.037 -0.141 0.000 0.865 97 A CB 0.905 19.697 19.000 -0.347 0.000 1.227 97 A HN 1.004 nan 8.150 nan 0.000 0.498 98 R N 0.912 121.389 120.500 -0.039 0.000 2.445 98 R HA 0.596 4.936 4.340 0.001 0.000 0.308 98 R C -1.754 174.620 176.300 0.124 0.000 0.961 98 R CA -0.406 55.700 56.100 0.009 0.000 0.862 98 R CB 0.687 30.868 30.300 -0.197 0.000 1.144 98 R HN 0.700 nan 8.270 nan 0.000 0.447 99 L N 4.698 126.099 121.223 0.297 0.000 2.309 99 L HA 0.518 4.858 4.340 0.001 0.000 0.282 99 L C -0.760 176.367 176.870 0.427 0.000 1.036 99 L CA -0.651 54.397 54.840 0.347 0.000 0.806 99 L CB 1.269 43.576 42.059 0.413 0.000 1.220 99 L HN 0.668 nan 8.230 nan 0.000 0.429 100 Y N 2.408 122.659 120.300 -0.081 0.000 2.974 100 Y HA 0.600 5.151 4.550 0.001 0.000 0.310 100 Y C -1.295 173.774 175.900 -1.386 0.000 1.551 100 Y CA -0.842 56.883 58.100 -0.625 0.000 1.084 100 Y CB 1.906 40.184 38.460 -0.302 0.000 1.446 100 Y HN 0.448 nan 8.280 nan 0.000 0.472 101 Y N -1.469 117.855 120.300 -1.626 0.000 2.713 101 Y HA 0.719 5.269 4.550 0.001 0.000 0.335 101 Y C -0.203 175.247 175.900 -0.751 0.000 1.222 101 Y CA -0.752 56.425 58.100 -1.539 0.000 1.061 101 Y CB 0.859 38.311 38.460 -1.680 0.000 1.314 101 Y HN 0.639 nan 8.280 nan 0.000 0.453 102 G N -0.054 108.546 108.800 -0.334 0.000 2.606 102 G HA2 0.047 4.007 3.960 0.001 0.000 0.213 102 G HA3 0.047 4.007 3.960 0.001 0.000 0.213 102 G C 0.027 174.931 174.900 0.007 0.000 2.020 102 G CA -0.093 44.911 45.100 -0.159 0.000 0.814 102 G HN 0.618 nan 8.290 nan 0.000 0.685 103 Y N 1.205 121.500 120.300 -0.009 0.000 2.497 103 Y HA 0.218 4.769 4.550 0.001 0.000 0.292 103 Y C 2.273 178.163 175.900 -0.016 0.000 1.137 103 Y CA 0.638 58.714 58.100 -0.040 0.000 1.285 103 Y CB 0.167 38.541 38.460 -0.143 0.000 0.991 103 Y HN 0.523 nan 8.280 nan 0.000 0.556 104 G N -2.884 106.021 108.800 0.175 0.000 2.672 104 G HA2 -0.197 3.763 3.960 0.001 0.000 0.197 104 G HA3 -0.197 3.763 3.960 0.001 0.000 0.197 104 G C -0.266 174.809 174.900 0.293 0.000 0.995 104 G CA -0.625 44.518 45.100 0.072 0.000 0.754 104 G HN 0.083 nan 8.290 nan 0.000 0.505 105 Y N 1.905 122.220 120.300 0.026 0.000 2.667 105 Y HA 0.487 5.037 4.550 0.001 0.000 0.340 105 Y C 0.669 176.591 175.900 0.037 0.000 1.303 105 Y CA -2.170 55.965 58.100 0.059 0.000 1.769 105 Y CB -1.221 37.268 38.460 0.050 0.000 1.804 105 Y HN 0.219 nan 8.280 nan 0.000 0.451 106 W N 2.276 123.473 121.300 -0.173 0.000 2.807 106 W HA -0.112 4.548 4.660 0.001 0.000 0.305 106 W C 0.222 176.571 176.519 -0.284 0.000 0.908 106 W CA 0.246 57.391 57.345 -0.333 0.000 1.136 106 W CB -0.568 28.615 29.460 -0.461 0.000 1.103 106 W HN 0.413 nan 8.180 nan 0.000 0.527 107 Y N -0.401 119.851 120.300 -0.081 0.000 2.634 107 Y HA 0.707 5.258 4.550 0.001 0.000 0.340 107 Y C -0.988 174.716 175.900 -0.326 0.000 1.058 107 Y CA -3.857 54.151 58.100 -0.153 0.000 1.081 107 Y CB 0.174 38.627 38.460 -0.011 0.000 1.295 107 Y HN 0.192 nan 8.280 nan 0.000 0.487 108 F N 2.241 122.326 119.950 0.226 0.000 2.377 108 F HA 0.238 4.765 4.527 0.001 0.000 0.360 108 F C 1.163 176.933 175.800 -0.050 0.000 1.147 108 F CA -0.224 57.718 58.000 -0.098 0.000 1.170 108 F CB 0.450 39.088 39.000 -0.604 0.000 1.339 108 F HN 0.724 nan 8.300 nan 0.000 0.552 109 D N 2.331 122.859 120.400 0.214 0.000 2.106 109 D HA -0.123 4.517 4.640 0.001 0.000 0.194 109 D C 0.064 176.375 176.300 0.019 0.000 0.988 109 D CA 1.538 55.604 54.000 0.110 0.000 0.845 109 D CB 0.295 41.245 40.800 0.250 0.000 0.990 109 D HN 0.112 nan 8.370 nan 0.000 0.448 110 V N 1.024 120.922 119.914 -0.025 0.000 2.325 110 V HA 0.271 4.392 4.120 0.001 0.000 0.280 110 V C -0.957 175.159 176.094 0.037 0.000 1.016 110 V CA -0.800 61.489 62.300 -0.019 0.000 0.818 110 V CB 0.734 32.450 31.823 -0.180 0.000 1.019 110 V HN 0.185 nan 8.190 nan 0.000 0.434 111 W N 2.962 124.200 121.300 -0.103 0.000 2.238 111 W HA 0.602 5.262 4.660 0.000 0.000 0.321 111 W C 1.166 177.618 176.519 -0.112 0.000 1.293 111 W CA 0.357 57.628 57.345 -0.122 0.000 1.204 111 W CB 0.524 29.832 29.460 -0.254 0.000 1.167 111 W HN 0.709 nan 8.180 nan 0.000 0.553 112 G N 0.944 109.865 108.800 0.200 0.000 2.525 112 G HA2 0.377 4.338 3.960 0.001 0.000 0.276 112 G HA3 0.377 4.338 3.960 0.001 0.000 0.276 112 G C 0.844 175.861 174.900 0.195 0.000 1.388 112 G CA -0.039 45.143 45.100 0.137 0.000 1.050 112 G HN 0.661 nan 8.290 nan 0.000 0.520 113 A N -1.181 121.742 122.820 0.171 0.000 1.822 113 A HA 0.533 4.854 4.320 0.001 0.000 0.214 113 A C 1.363 179.143 177.584 0.327 0.000 1.245 113 A CA 2.132 54.274 52.037 0.175 0.000 0.608 113 A CB -0.909 18.151 19.000 0.100 0.000 0.896 113 A HN 2.342 nan 8.150 nan 0.000 0.457 114 G N -4.045 104.903 108.800 0.247 0.000 2.339 114 G HA2 0.508 4.468 3.960 0.001 0.000 0.302 114 G HA3 0.508 4.468 3.960 0.001 0.000 0.302 114 G C -0.839 174.101 174.900 0.068 0.000 1.425 114 G CA 0.315 45.489 45.100 0.123 0.000 0.899 114 G HN 1.130 nan 8.290 nan 0.000 0.619 115 T N -0.670 113.896 114.554 0.020 0.000 3.159 115 T HA 0.669 5.019 4.350 0.001 0.000 0.343 115 T C -0.840 173.849 174.700 -0.019 0.000 1.364 115 T CA 0.110 62.223 62.100 0.023 0.000 1.102 115 T CB 1.625 70.545 68.868 0.086 0.000 1.263 115 T HN 0.923 nan 8.240 nan 0.000 0.477 116 T N 3.288 117.806 114.554 -0.060 0.000 2.823 116 T HA 0.661 5.011 4.350 0.001 0.000 0.279 116 T C -0.615 174.019 174.700 -0.109 0.000 0.998 116 T CA -0.570 61.486 62.100 -0.073 0.000 0.994 116 T CB 1.457 70.269 68.868 -0.093 0.000 0.960 116 T HN 0.488 nan 8.240 nan 0.000 0.448 117 V N 3.943 123.781 119.914 -0.126 0.000 2.378 117 V HA 0.520 4.640 4.120 0.001 0.000 0.288 117 V C 0.190 176.236 176.094 -0.080 0.000 1.016 117 V CA -0.881 61.319 62.300 -0.166 0.000 0.840 117 V CB 1.641 33.248 31.823 -0.360 0.000 0.994 117 V HN 1.110 nan 8.190 nan 0.000 0.431 118 T N 2.147 116.662 114.554 -0.065 0.000 2.770 118 T HA 0.678 5.028 4.350 0.001 0.000 0.283 118 T C -0.543 174.168 174.700 0.019 0.000 0.988 118 T CA -0.700 61.385 62.100 -0.026 0.000 0.957 118 T CB 1.403 70.212 68.868 -0.098 0.000 0.930 118 T HN 0.260 nan 8.240 nan 0.000 0.443 119 V N 2.920 122.860 119.914 0.044 0.000 2.364 119 V HA 0.769 4.889 4.120 0.001 0.000 0.272 119 V C 0.396 176.545 176.094 0.093 0.000 1.036 119 V CA -0.372 61.958 62.300 0.050 0.000 0.880 119 V CB 0.328 32.172 31.823 0.035 0.000 0.991 119 V HN 1.155 nan 8.190 nan 0.000 0.460 120 S N 2.914 118.678 115.700 0.107 0.000 2.611 120 S HA 0.290 4.761 4.470 0.001 0.000 0.270 120 S C 0.550 175.203 174.600 0.089 0.000 1.131 120 S CA 0.061 58.335 58.200 0.123 0.000 0.826 120 S CB 1.735 65.089 63.200 0.257 0.000 1.095 120 S HN 0.633 nan 8.310 nan 0.000 0.461 121 S N 1.363 117.085 115.700 0.037 0.000 2.562 121 S HA 0.338 4.809 4.470 0.001 0.000 0.221 121 S C 1.318 175.906 174.600 -0.020 0.000 0.975 121 S CA 0.389 58.591 58.200 0.004 0.000 0.918 121 S CB -0.436 62.755 63.200 -0.015 0.000 0.772 121 S HN 0.980 nan 8.310 nan 0.000 0.531 122 A N 2.429 125.229 122.820 -0.033 0.000 2.269 122 A HA 0.246 4.567 4.320 0.001 0.000 0.283 122 A C 0.487 178.052 177.584 -0.031 0.000 1.613 122 A CA 0.466 52.425 52.037 -0.130 0.000 0.933 122 A CB 0.041 18.735 19.000 -0.510 0.000 1.368 122 A HN 0.383 nan 8.150 nan 0.000 0.606 123 K N -0.612 119.774 120.400 -0.023 0.000 2.468 123 K HA 0.411 4.731 4.320 0.001 0.000 0.252 123 K C -1.155 175.534 176.600 0.150 0.000 0.932 123 K CA -0.268 56.049 56.287 0.049 0.000 0.794 123 K CB 1.900 34.399 32.500 -0.002 0.000 1.241 123 K HN 0.686 nan 8.250 nan 0.000 0.428 124 T N 0.171 114.815 114.554 0.152 0.000 2.751 124 T HA 0.060 4.411 4.350 0.001 0.000 0.279 124 T C 0.071 174.828 174.700 0.095 0.000 0.941 124 T CA -0.239 61.968 62.100 0.177 0.000 1.192 124 T CB -0.213 68.733 68.868 0.130 0.000 0.883 124 T HN 0.331 nan 8.240 nan 0.000 0.534 125 T N 7.528 122.150 114.554 0.113 0.000 2.788 125 T HA 0.405 4.755 4.350 0.001 0.000 0.296 125 T C -2.193 172.437 174.700 -0.118 0.000 1.009 125 T CA -1.288 60.827 62.100 0.026 0.000 0.949 125 T CB 1.200 70.113 68.868 0.075 0.000 0.946 125 T HN 0.475 nan 8.240 nan 0.000 0.453 126 P HA 0.214 nan 4.420 nan 0.000 0.270 126 P C -2.784 174.458 177.300 -0.096 0.000 1.227 126 P CA -1.219 61.732 63.100 -0.249 0.000 0.788 126 P CB -0.062 31.566 31.700 -0.120 0.000 0.926 127 P HA 0.256 nan 4.420 nan 0.000 0.287 127 P C -0.860 176.399 177.300 -0.069 0.000 1.290 127 P CA -0.679 62.440 63.100 0.033 0.000 0.889 127 P CB 1.371 33.069 31.700 -0.004 0.000 1.190 128 S N 0.082 115.704 115.700 -0.130 0.000 2.451 128 S HA 0.447 4.918 4.470 0.001 0.000 0.301 128 S C -0.269 173.988 174.600 -0.572 0.000 1.116 128 S CA -0.528 57.480 58.200 -0.320 0.000 1.093 128 S CB 0.565 63.560 63.200 -0.342 0.000 1.017 128 S HN 0.175 nan 8.310 nan 0.000 0.482 129 V N 4.942 124.575 119.914 -0.470 0.000 2.384 129 V HA 0.471 4.591 4.120 0.001 0.000 0.287 129 V C -1.445 174.508 176.094 -0.235 0.000 1.020 129 V CA -0.731 61.347 62.300 -0.370 0.000 0.850 129 V CB 0.529 32.247 31.823 -0.175 0.000 0.987 129 V HN 0.754 nan 8.190 nan 0.000 0.436 130 Y N 5.755 126.073 120.300 0.031 0.000 2.350 130 Y HA 0.526 5.077 4.550 0.001 0.000 0.338 130 Y C -2.268 173.662 175.900 0.049 0.000 0.961 130 Y CA -3.724 54.399 58.100 0.039 0.000 1.100 130 Y CB 1.790 40.275 38.460 0.042 0.000 1.179 130 Y HN 0.424 nan 8.280 nan 0.000 0.454 131 P HA 0.149 nan 4.420 nan 0.000 0.271 131 P C -0.622 176.763 177.300 0.143 0.000 1.226 131 P CA 0.059 63.259 63.100 0.167 0.000 0.765 131 P CB 1.146 32.938 31.700 0.154 0.000 0.835 132 L N 3.236 124.534 121.223 0.125 0.000 2.407 132 L HA 0.427 4.767 4.340 0.001 0.000 0.261 132 L C 0.920 177.794 176.870 0.007 0.000 1.108 132 L CA -0.602 54.283 54.840 0.075 0.000 0.995 132 L CB 0.374 42.480 42.059 0.078 0.000 1.349 132 L HN 0.363 nan 8.230 nan 0.000 0.423 133 A N 3.282 126.115 122.820 0.022 0.000 2.316 133 A HA 0.738 5.059 4.320 0.001 0.000 0.284 133 A C -2.282 175.303 177.584 0.001 0.000 1.115 133 A CA -1.315 50.713 52.037 -0.014 0.000 0.812 133 A CB 0.141 19.226 19.000 0.142 0.000 1.064 133 A HN 0.314 nan 8.150 nan 0.000 0.489 134 P HA 0.248 nan 4.420 nan 0.000 0.269 134 P C 0.752 178.096 177.300 0.073 0.000 1.215 134 P CA 0.315 63.427 63.100 0.020 0.000 0.780 134 P CB 0.488 32.211 31.700 0.038 0.000 0.898 135 G N 0.451 109.281 108.800 0.050 0.000 2.647 135 G HA2 0.012 3.973 3.960 0.001 0.000 0.271 135 G HA3 0.012 3.973 3.960 0.001 0.000 0.271 135 G C 1.032 175.970 174.900 0.064 0.000 1.300 135 G CA -0.261 44.870 45.100 0.051 0.000 0.997 135 G HN 0.419 nan 8.290 nan 0.000 0.533 136 S N 0.019 115.748 115.700 0.049 0.000 2.428 136 S HA 0.000 4.471 4.470 0.001 0.000 0.230 136 S C 2.130 176.754 174.600 0.040 0.000 1.014 136 S CA 0.903 59.131 58.200 0.046 0.000 0.957 136 S CB -0.028 63.191 63.200 0.033 0.000 0.784 136 S HN 0.846 nan 8.310 nan 0.000 0.499 137 A N 1.220 124.060 122.820 0.034 0.000 2.503 137 A HA 0.634 4.954 4.320 0.001 0.000 0.263 137 A C 0.720 178.324 177.584 0.034 0.000 1.360 137 A CA -0.230 51.824 52.037 0.028 0.000 0.969 137 A CB -0.707 18.305 19.000 0.021 0.000 1.000 137 A HN 0.361 nan 8.150 nan 0.000 0.530 138 A N 0.657 123.507 122.820 0.049 0.000 2.496 138 A HA 0.453 4.774 4.320 0.001 0.000 0.278 138 A C 1.020 178.635 177.584 0.052 0.000 1.137 138 A CA 0.416 52.490 52.037 0.061 0.000 0.805 138 A CB -0.489 18.575 19.000 0.107 0.000 1.077 138 A HN 1.350 nan 8.150 nan 0.000 0.513 139 A N 3.765 126.607 122.820 0.038 0.000 3.004 139 A HA 0.470 4.790 4.320 0.001 0.000 0.252 139 A C 1.167 178.773 177.584 0.036 0.000 1.802 139 A CA 0.310 52.365 52.037 0.030 0.000 1.424 139 A CB -1.195 17.817 19.000 0.019 0.000 1.005 139 A HN 1.999 nan 8.150 nan 0.000 0.631 140 A N 0.891 123.742 122.820 0.052 0.000 2.625 140 A HA 0.366 4.687 4.320 0.001 0.000 0.289 140 A C 1.086 178.695 177.584 0.042 0.000 1.411 140 A CA 0.820 52.895 52.037 0.064 0.000 1.035 140 A CB -1.027 18.015 19.000 0.071 0.000 0.992 140 A HN 1.467 nan 8.150 nan 0.000 0.580 141 A N 2.188 125.029 122.820 0.035 0.000 2.517 141 A HA 0.647 4.968 4.320 0.001 0.000 0.280 141 A C 1.819 179.416 177.584 0.022 0.000 1.353 141 A CA 0.278 52.328 52.037 0.021 0.000 0.907 141 A CB -0.403 18.605 19.000 0.012 0.000 1.495 141 A HN 1.638 nan 8.150 nan 0.000 0.506 142 S N -0.557 115.150 115.700 0.012 0.000 2.378 142 S HA -0.146 4.324 4.470 0.001 0.000 0.229 142 S C 0.815 175.422 174.600 0.011 0.000 1.052 142 S CA 1.577 59.783 58.200 0.010 0.000 1.084 142 S CB -0.526 62.675 63.200 0.002 0.000 0.950 142 S HN 0.524 nan 8.310 nan 0.000 0.440 143 M N 1.172 120.773 119.600 0.002 0.000 2.508 143 M HA 0.622 5.103 4.480 0.001 0.000 0.327 143 M C -0.841 175.454 176.300 -0.008 0.000 1.160 143 M CA -0.881 54.413 55.300 -0.009 0.000 0.980 143 M CB 1.677 34.258 32.600 -0.032 0.000 1.693 143 M HN 0.142 nan 8.290 nan 0.000 0.452 144 V N 2.694 122.598 119.914 -0.017 0.000 2.444 144 V HA 0.491 4.612 4.120 0.001 0.000 0.294 144 V C -0.609 175.390 176.094 -0.159 0.000 1.022 144 V CA -0.156 62.123 62.300 -0.035 0.000 0.850 144 V CB 1.868 33.744 31.823 0.089 0.000 0.992 144 V HN 0.930 nan 8.190 nan 0.000 0.426 145 T N 8.817 123.268 114.554 -0.173 0.000 2.728 145 T HA 0.541 4.892 4.350 0.001 0.000 0.296 145 T C 0.113 174.630 174.700 -0.305 0.000 0.940 145 T CA 0.012 61.977 62.100 -0.226 0.000 1.013 145 T CB 0.565 69.344 68.868 -0.150 0.000 0.912 145 T HN 0.524 nan 8.240 nan 0.000 0.484 146 L N 1.900 122.879 121.223 -0.407 0.000 2.755 146 L HA 0.972 5.313 4.340 0.001 0.000 0.243 146 L C 0.796 177.523 176.870 -0.238 0.000 1.579 146 L CA -1.133 53.452 54.840 -0.425 0.000 1.669 146 L CB 0.975 42.645 42.059 -0.649 0.000 2.294 146 L HN 0.821 nan 8.230 nan 0.000 0.588 147 G N -0.717 108.038 108.800 -0.076 0.000 2.345 147 G HA2 0.316 4.277 3.960 0.001 0.000 0.310 147 G HA3 0.316 4.277 3.960 0.001 0.000 0.310 147 G C -1.600 173.522 174.900 0.370 0.000 1.476 147 G CA -0.357 44.898 45.100 0.258 0.000 0.978 147 G HN 0.928 nan 8.290 nan 0.000 0.656 148 c N -0.321 118.523 118.600 0.406 0.000 2.712 148 c HA 0.890 5.461 4.570 0.001 0.000 0.308 148 c C -0.447 173.726 174.090 0.139 0.000 1.201 148 c CA -1.248 55.202 56.329 0.201 0.000 1.554 148 c CB 0.982 43.532 42.510 0.067 0.000 2.117 148 c HN 1.457 nan 8.230 nan 0.000 0.480 149 L N 3.246 124.538 121.223 0.115 0.000 2.282 149 L HA 0.768 5.108 4.340 0.001 0.000 0.288 149 L C -0.482 176.382 176.870 -0.011 0.000 1.033 149 L CA -0.300 54.596 54.840 0.094 0.000 0.807 149 L CB 1.371 43.525 42.059 0.158 0.000 1.209 149 L HN 0.731 nan 8.230 nan 0.000 0.423 150 V N 6.205 126.124 119.914 0.008 0.000 2.350 150 V HA 0.563 4.684 4.120 0.001 0.000 0.285 150 V C -0.179 175.981 176.094 0.109 0.000 1.014 150 V CA -0.622 61.657 62.300 -0.036 0.000 0.831 150 V CB 1.043 32.819 31.823 -0.079 0.000 1.000 150 V HN 0.893 nan 8.190 nan 0.000 0.433 151 K N 2.674 123.110 120.400 0.060 0.000 2.480 151 K HA 0.815 5.136 4.320 0.001 0.000 0.258 151 K C 0.269 176.976 176.600 0.178 0.000 0.990 151 K CA -0.276 56.117 56.287 0.176 0.000 0.857 151 K CB 2.227 34.800 32.500 0.121 0.000 1.384 151 K HN 1.070 nan 8.250 nan 0.000 0.446 152 G N 1.427 110.324 108.800 0.161 0.000 2.353 152 G HA2 -0.233 3.728 3.960 0.001 0.000 0.294 152 G HA3 -0.233 3.728 3.960 0.001 0.000 0.294 152 G C -0.923 174.074 174.900 0.162 0.000 1.077 152 G CA 0.817 45.977 45.100 0.101 0.000 1.098 152 G HN 0.883 nan 8.290 nan 0.000 0.511 153 Y N -2.043 118.345 120.300 0.146 0.000 2.581 153 Y HA 0.872 5.422 4.550 0.001 0.000 0.345 153 Y C -0.866 175.283 175.900 0.414 0.000 1.036 153 Y CA -3.033 55.173 58.100 0.177 0.000 1.042 153 Y CB 1.540 40.107 38.460 0.179 0.000 1.289 153 Y HN 0.565 nan 8.280 nan 0.000 0.471 154 F N 3.704 123.802 119.950 0.247 0.000 2.654 154 F HA 0.675 5.203 4.527 0.001 0.000 0.314 154 F C -3.045 172.988 175.800 0.389 0.000 1.116 154 F CA -1.775 56.383 58.000 0.263 0.000 1.017 154 F CB 2.541 41.548 39.000 0.011 0.000 1.285 154 F HN 0.469 nan 8.300 nan 0.000 0.448 155 P HA 0.269 nan 4.420 nan 0.000 0.314 155 P C -1.006 176.237 177.300 -0.095 0.000 1.306 155 P CA -0.313 62.371 63.100 -0.694 0.000 0.782 155 P CB 1.271 32.462 31.700 -0.848 0.000 1.337 156 E N 0.300 120.358 120.200 -0.236 0.000 2.422 156 E HA 0.184 4.534 4.350 0.001 0.000 0.260 156 E C -1.774 174.693 176.600 -0.222 0.000 1.108 156 E CA -0.601 55.656 56.400 -0.239 0.000 0.943 156 E CB -0.261 29.207 29.700 -0.387 0.000 0.961 156 E HN 0.440 nan 8.360 nan 0.000 0.443 157 P HA 0.386 nan 4.420 nan 0.000 0.310 157 P C -1.146 175.953 177.300 -0.336 0.000 1.259 157 P CA -0.596 62.374 63.100 -0.215 0.000 0.928 157 P CB 1.524 33.116 31.700 -0.180 0.000 1.372 158 V N -3.582 116.144 119.914 -0.312 0.000 2.914 158 V HA 0.859 4.980 4.120 0.001 0.000 0.314 158 V C -0.339 175.614 176.094 -0.235 0.000 1.084 158 V CA -0.761 61.313 62.300 -0.376 0.000 0.963 158 V CB 1.156 32.630 31.823 -0.582 0.000 1.025 158 V HN 0.755 nan 8.190 nan 0.000 0.432 159 T N 0.234 114.665 114.554 -0.204 0.000 2.786 159 T HA 0.767 5.118 4.350 0.001 0.000 0.283 159 T C -0.676 173.924 174.700 -0.167 0.000 0.992 159 T CA -0.608 61.401 62.100 -0.152 0.000 0.954 159 T CB 1.133 69.928 68.868 -0.121 0.000 0.934 159 T HN 0.877 nan 8.240 nan 0.000 0.440 160 V N 4.346 124.165 119.914 -0.159 0.000 2.409 160 V HA 0.756 4.877 4.120 0.001 0.000 0.291 160 V C 0.603 176.567 176.094 -0.217 0.000 1.020 160 V CA -0.608 61.555 62.300 -0.227 0.000 0.848 160 V CB 1.261 32.950 31.823 -0.223 0.000 0.990 160 V HN 1.234 nan 8.190 nan 0.000 0.430 161 T N 0.466 114.842 114.554 -0.297 0.000 2.907 161 T HA 0.758 5.108 4.350 0.001 0.000 0.290 161 T C -1.434 173.052 174.700 -0.358 0.000 1.066 161 T CA -0.750 61.245 62.100 -0.175 0.000 1.012 161 T CB 1.980 70.805 68.868 -0.071 0.000 1.184 161 T HN 0.429 nan 8.240 nan 0.000 0.522 162 W N 0.746 122.042 121.300 -0.008 0.000 2.656 162 W HA 0.558 5.219 4.660 0.000 0.000 0.327 162 W C 0.289 176.812 176.519 0.006 0.000 1.041 162 W CA -0.562 56.782 57.345 -0.001 0.000 1.229 162 W CB 0.989 30.447 29.460 -0.004 0.000 1.397 162 W HN 0.822 nan 8.180 nan 0.000 0.479 163 N N 1.653 120.497 118.700 0.240 0.000 2.693 163 N HA -0.259 4.482 4.740 0.001 0.000 0.249 163 N C 0.087 175.652 175.510 0.093 0.000 1.119 163 N CA 1.879 55.021 53.050 0.153 0.000 0.717 163 N CB -1.508 37.077 38.487 0.163 0.000 1.071 163 N HN 0.575 nan 8.380 nan 0.000 0.555 164 S N -3.464 112.272 115.700 0.060 0.000 3.696 164 S HA -0.087 4.383 4.470 0.001 0.000 0.302 164 S C 1.285 175.909 174.600 0.039 0.000 1.182 164 S CA 1.439 59.656 58.200 0.028 0.000 0.857 164 S CB -1.622 61.593 63.200 0.024 0.000 0.960 164 S HN 1.515 nan 8.310 nan 0.000 0.559 165 G N 0.472 109.314 108.800 0.070 0.000 2.299 165 G HA2 -0.370 3.590 3.960 0.001 0.000 0.237 165 G HA3 -0.370 3.590 3.960 0.001 0.000 0.237 165 G C 1.100 176.044 174.900 0.073 0.000 1.027 165 G CA 1.023 46.164 45.100 0.069 0.000 0.619 165 G HN 1.859 nan 8.290 nan 0.000 0.513 166 S N -0.736 115.005 115.700 0.069 0.000 2.461 166 S HA 0.151 4.622 4.470 0.001 0.000 0.246 166 S C 0.978 175.617 174.600 0.065 0.000 1.007 166 S CA 1.667 59.902 58.200 0.059 0.000 0.976 166 S CB 0.107 63.342 63.200 0.057 0.000 0.763 166 S HN 1.394 nan 8.310 nan 0.000 0.508 167 L N 0.596 121.876 121.223 0.095 0.000 2.417 167 L HA 0.800 5.141 4.340 0.001 0.000 0.259 167 L C 0.314 177.239 176.870 0.090 0.000 1.023 167 L CA -0.519 54.369 54.840 0.079 0.000 0.901 167 L CB 0.601 42.716 42.059 0.094 0.000 1.227 167 L HN 0.086 nan 8.230 nan 0.000 0.454 168 A N 3.725 126.576 122.820 0.052 0.000 2.192 168 A HA 0.722 5.043 4.320 0.001 0.000 0.208 168 A C 0.942 178.541 177.584 0.024 0.000 1.220 168 A CA 0.514 52.584 52.037 0.055 0.000 0.900 168 A CB 0.140 19.166 19.000 0.042 0.000 0.937 168 A HN 0.704 nan 8.150 nan 0.000 0.487 169 A N -0.340 122.480 122.820 -0.000 0.000 2.320 169 A HA 0.511 4.831 4.320 0.001 0.000 0.287 169 A C 1.229 178.785 177.584 -0.047 0.000 1.181 169 A CA 0.335 52.364 52.037 -0.014 0.000 0.831 169 A CB -0.513 18.478 19.000 -0.016 0.000 1.102 169 A HN 1.869 nan 8.150 nan 0.000 0.513 170 G N 1.287 110.063 108.800 -0.040 0.000 2.131 170 G HA2 -0.093 3.867 3.960 0.001 0.000 0.223 170 G HA3 -0.093 3.867 3.960 0.001 0.000 0.223 170 G C -0.023 174.799 174.900 -0.130 0.000 0.990 170 G CA 0.016 45.056 45.100 -0.100 0.000 0.671 170 G HN 1.252 nan 8.290 nan 0.000 0.521 171 V N 0.520 120.432 119.914 -0.003 0.000 2.612 171 V HA 0.854 4.974 4.120 0.001 0.000 0.301 171 V C 0.149 176.436 176.094 0.322 0.000 1.046 171 V CA -0.706 61.634 62.300 0.066 0.000 0.946 171 V CB 1.806 33.711 31.823 0.137 0.000 1.003 171 V HN 0.387 nan 8.190 nan 0.000 0.459 172 H N 0.574 119.625 119.070 -0.032 0.000 2.930 172 H HA 0.704 5.260 4.556 0.001 0.000 0.371 172 H C -0.770 174.481 175.328 -0.130 0.000 1.169 172 H CA -0.623 55.314 56.048 -0.184 0.000 1.157 172 H CB 2.272 31.823 29.762 -0.351 0.000 1.789 172 H HN 0.618 nan 8.280 nan 0.000 0.547 173 T N 3.267 117.686 114.554 -0.225 0.000 3.186 173 T HA 0.291 4.642 4.350 0.001 0.000 0.320 173 T C -0.663 173.916 174.700 -0.202 0.000 0.955 173 T CA -0.650 61.402 62.100 -0.080 0.000 1.030 173 T CB -0.027 68.833 68.868 -0.013 0.000 1.013 173 T HN 0.210 nan 8.240 nan 0.000 0.454 174 F N 3.066 123.051 119.950 0.059 0.000 2.450 174 F HA 0.379 4.906 4.527 0.001 0.000 0.339 174 F C -1.668 174.148 175.800 0.028 0.000 1.146 174 F CA -1.994 56.030 58.000 0.040 0.000 1.267 174 F CB -0.030 39.010 39.000 0.066 0.000 1.178 174 F HN 0.277 nan 8.300 nan 0.000 0.585 175 P HA 0.133 nan 4.420 nan 0.000 0.268 175 P C -0.912 176.466 177.300 0.130 0.000 1.205 175 P CA -0.213 62.948 63.100 0.101 0.000 0.771 175 P CB 0.514 32.259 31.700 0.075 0.000 0.858 176 A N 3.013 125.882 122.820 0.083 0.000 2.462 176 A HA 0.414 4.735 4.320 0.001 0.000 0.243 176 A C 0.183 177.853 177.584 0.143 0.000 1.076 176 A CA -0.179 51.928 52.037 0.117 0.000 0.773 176 A CB -0.203 18.816 19.000 0.032 0.000 1.010 176 A HN 0.460 nan 8.150 nan 0.000 0.493 177 V N 1.147 121.181 119.914 0.199 0.000 2.513 177 V HA 0.724 4.844 4.120 0.001 0.000 0.299 177 V C -0.310 175.944 176.094 0.267 0.000 1.035 177 V CA -1.045 61.371 62.300 0.193 0.000 0.889 177 V CB 1.135 33.031 31.823 0.120 0.000 0.988 177 V HN 0.869 nan 8.190 nan 0.000 0.440 178 L N 3.352 124.716 121.223 0.235 0.000 2.325 178 L HA 0.708 5.048 4.340 0.001 0.000 0.279 178 L C -0.293 176.559 176.870 -0.031 0.000 1.054 178 L CA 0.298 55.161 54.840 0.039 0.000 0.804 178 L CB 1.229 43.271 42.059 -0.028 0.000 1.200 178 L HN 1.062 nan 8.230 nan 0.000 0.436 179 Q N 4.679 124.413 119.800 -0.110 0.000 2.443 179 Q HA 0.473 4.813 4.340 0.001 0.000 0.241 179 Q C -0.714 175.218 176.000 -0.113 0.000 0.880 179 Q CA 0.073 55.829 55.803 -0.078 0.000 0.974 179 Q CB 1.328 30.048 28.738 -0.029 0.000 1.482 179 Q HN 1.246 nan 8.270 nan 0.000 0.448 180 A N 2.892 125.642 122.820 -0.116 0.000 2.734 180 A HA -0.015 4.305 4.320 0.001 0.000 0.296 180 A C 0.817 178.279 177.584 -0.202 0.000 1.474 180 A CA 1.315 53.275 52.037 -0.129 0.000 0.735 180 A CB -2.259 16.687 19.000 -0.091 0.000 1.062 180 A HN 2.347 nan 8.150 nan 0.000 0.463 181 A N -2.413 120.241 122.820 -0.276 0.000 2.799 181 A HA -0.084 4.236 4.320 0.001 0.000 0.287 181 A C 0.246 177.529 177.584 -0.501 0.000 1.484 181 A CA 1.849 53.604 52.037 -0.470 0.000 0.813 181 A CB -1.925 16.786 19.000 -0.481 0.000 1.009 181 A HN 1.892 nan 8.150 nan 0.000 0.545 182 L N -2.124 118.886 121.223 -0.356 0.000 2.472 182 L HA 0.554 4.894 4.340 0.001 0.000 0.260 182 L C -0.354 176.333 176.870 -0.305 0.000 0.963 182 L CA -0.859 53.827 54.840 -0.256 0.000 0.829 182 L CB 1.958 43.935 42.059 -0.137 0.000 1.348 182 L HN 0.337 nan 8.230 nan 0.000 0.408 183 Y N 0.315 120.444 120.300 -0.285 0.000 2.376 183 Y HA 0.567 5.117 4.550 0.001 0.000 0.325 183 Y C 0.186 175.893 175.900 -0.321 0.000 1.199 183 Y CA -0.373 57.448 58.100 -0.465 0.000 1.206 183 Y CB 2.308 40.150 38.460 -1.030 0.000 1.229 183 Y HN 0.381 nan 8.280 nan 0.000 0.480 184 T N 4.404 119.065 114.554 0.179 0.000 3.237 184 T HA 0.503 4.854 4.350 0.001 0.000 0.319 184 T C -1.660 173.194 174.700 0.256 0.000 1.037 184 T CA -0.710 61.538 62.100 0.248 0.000 1.048 184 T CB 0.824 69.780 68.868 0.148 0.000 1.081 184 T HN 0.444 nan 8.240 nan 0.000 0.455 185 L N 0.391 121.784 121.223 0.283 0.000 2.415 185 L HA 1.029 5.370 4.340 0.001 0.000 0.256 185 L C -0.413 176.568 176.870 0.186 0.000 1.010 185 L CA -1.064 53.910 54.840 0.223 0.000 0.826 185 L CB 1.626 43.820 42.059 0.226 0.000 1.405 185 L HN 0.568 nan 8.230 nan 0.000 0.410 186 S N -0.394 115.439 115.700 0.222 0.000 2.566 186 S HA 0.850 5.321 4.470 0.001 0.000 0.298 186 S C -0.509 174.334 174.600 0.404 0.000 1.083 186 S CA -0.686 57.654 58.200 0.232 0.000 0.978 186 S CB 1.613 64.891 63.200 0.131 0.000 1.073 186 S HN 0.872 nan 8.310 nan 0.000 0.491 187 S N 1.119 117.033 115.700 0.356 0.000 2.552 187 S HA 0.636 5.106 4.470 0.001 0.000 0.314 187 S C -0.420 174.497 174.600 0.529 0.000 1.099 187 S CA -0.527 57.935 58.200 0.436 0.000 1.070 187 S CB 0.999 64.393 63.200 0.324 0.000 0.998 187 S HN 0.853 nan 8.310 nan 0.000 0.474 188 S N 3.456 119.425 115.700 0.449 0.000 2.585 188 S HA 0.750 5.220 4.470 0.001 0.000 0.277 188 S C -0.844 173.723 174.600 -0.056 0.000 1.241 188 S CA -0.490 57.841 58.200 0.218 0.000 1.041 188 S CB 1.322 64.663 63.200 0.235 0.000 0.987 188 S HN 0.883 nan 8.310 nan 0.000 0.512 189 V N 4.837 124.527 119.914 -0.373 0.000 2.614 189 V HA 0.402 4.522 4.120 0.001 0.000 0.281 189 V C -0.749 175.035 176.094 -0.518 0.000 1.031 189 V CA -0.296 61.611 62.300 -0.657 0.000 0.899 189 V CB 1.574 32.435 31.823 -1.604 0.000 1.037 189 V HN 1.034 nan 8.190 nan 0.000 0.456 190 T N 6.612 120.951 114.554 -0.358 0.000 2.780 190 T HA 0.638 4.989 4.350 0.001 0.000 0.294 190 T C -0.105 174.465 174.700 -0.218 0.000 0.949 190 T CA -0.035 61.905 62.100 -0.266 0.000 1.074 190 T CB 1.200 69.945 68.868 -0.205 0.000 0.910 190 T HN 1.110 nan 8.240 nan 0.000 0.501 191 V N 1.429 121.234 119.914 -0.181 0.000 3.141 191 V HA 0.772 4.892 4.120 0.001 0.000 0.312 191 V C -3.145 172.928 176.094 -0.034 0.000 1.157 191 V CA -3.520 58.719 62.300 -0.102 0.000 1.041 191 V CB 1.809 33.578 31.823 -0.091 0.000 1.071 191 V HN 0.420 nan 8.190 nan 0.000 0.441 192 P HA 0.227 nan 4.420 nan 0.000 0.271 192 P C 1.033 178.373 177.300 0.067 0.000 1.226 192 P CA 0.435 63.548 63.100 0.021 0.000 0.765 192 P CB 1.102 32.811 31.700 0.015 0.000 0.835 193 S N 2.534 118.279 115.700 0.075 0.000 2.381 193 S HA -0.263 4.208 4.470 0.001 0.000 0.230 193 S C 1.793 176.452 174.600 0.097 0.000 1.052 193 S CA 2.053 60.328 58.200 0.125 0.000 1.068 193 S CB -1.740 61.515 63.200 0.091 0.000 0.918 193 S HN 0.539 nan 8.310 nan 0.000 0.448 194 S N 0.879 116.609 115.700 0.050 0.000 2.537 194 S HA 0.030 4.501 4.470 0.001 0.000 0.240 194 S C 1.686 176.302 174.600 0.026 0.000 0.981 194 S CA 0.936 59.150 58.200 0.023 0.000 0.948 194 S CB -0.449 62.758 63.200 0.013 0.000 0.759 194 S HN 0.595 nan 8.310 nan 0.000 0.531 195 S N -0.841 114.896 115.700 0.062 0.000 2.497 195 S HA 0.151 4.621 4.470 0.001 0.000 0.218 195 S C 1.011 175.689 174.600 0.130 0.000 1.023 195 S CA -0.047 58.196 58.200 0.072 0.000 0.913 195 S CB -0.262 62.977 63.200 0.065 0.000 0.800 195 S HN 0.787 nan 8.310 nan 0.000 0.505 196 W N 2.868 124.156 121.300 -0.021 0.000 2.702 196 W HA 0.294 4.955 4.660 0.000 0.000 0.310 196 W C -1.762 174.755 176.519 -0.003 0.000 1.084 196 W CA 1.021 58.356 57.345 -0.017 0.000 1.511 196 W CB -1.373 28.069 29.460 -0.029 0.000 1.223 196 W HN 0.097 nan 8.180 nan 0.000 0.482 197 P HA -0.319 nan 4.420 nan 0.000 0.219 197 P C 1.951 178.940 177.300 -0.518 0.000 1.158 197 P CA 3.708 66.111 63.100 -1.161 0.000 0.895 197 P CB -0.517 30.704 31.700 -0.798 0.000 0.792 198 S N -1.612 113.915 115.700 -0.287 0.000 2.383 198 S HA -0.155 4.316 4.470 0.001 0.000 0.229 198 S C 1.028 175.574 174.600 -0.090 0.000 1.030 198 S CA 1.017 59.130 58.200 -0.146 0.000 1.002 198 S CB -0.793 62.357 63.200 -0.085 0.000 0.829 198 S HN 0.266 nan 8.310 nan 0.000 0.467 199 E N 0.037 120.204 120.200 -0.056 0.000 2.819 199 E HA 0.477 4.827 4.350 0.001 0.000 0.241 199 E C -0.938 175.697 176.600 0.059 0.000 0.987 199 E CA -0.696 55.715 56.400 0.017 0.000 1.024 199 E CB 0.601 30.338 29.700 0.062 0.000 1.448 199 E HN -0.076 nan 8.360 nan 0.000 0.484 200 T N 0.972 115.594 114.554 0.113 0.000 2.809 200 T HA 0.326 4.677 4.350 0.001 0.000 0.296 200 T C -1.075 173.760 174.700 0.226 0.000 1.015 200 T CA -0.434 61.762 62.100 0.160 0.000 0.954 200 T CB 0.664 69.599 68.868 0.111 0.000 0.950 200 T HN 0.062 nan 8.240 nan 0.000 0.450 201 V N 5.358 125.470 119.914 0.330 0.000 2.311 201 V HA 0.401 4.522 4.120 0.001 0.000 0.275 201 V C 0.385 176.683 176.094 0.340 0.000 1.022 201 V CA -0.482 62.003 62.300 0.308 0.000 0.830 201 V CB 1.153 33.107 31.823 0.219 0.000 1.012 201 V HN 0.886 nan 8.190 nan 0.000 0.452 202 T N 4.033 118.784 114.554 0.329 0.000 2.855 202 T HA 0.409 4.760 4.350 0.001 0.000 0.281 202 T C -0.267 174.550 174.700 0.194 0.000 1.007 202 T CA -0.363 61.879 62.100 0.237 0.000 1.009 202 T CB 1.347 70.291 68.868 0.126 0.000 0.983 202 T HN 0.864 nan 8.240 nan 0.000 0.455 203 c N 3.957 122.483 118.600 -0.124 0.000 2.298 203 c HA 0.752 5.322 4.570 0.001 0.000 0.323 203 c C -0.633 173.194 174.090 -0.437 0.000 1.284 203 c CA -1.141 54.725 56.329 -0.772 0.000 1.577 203 c CB -1.026 40.695 42.510 -1.316 0.000 2.249 203 c HN 0.896 nan 8.230 nan 0.000 0.497 204 N N 3.901 122.350 118.700 -0.419 0.000 2.469 204 N HA 0.570 5.310 4.740 0.001 0.000 0.253 204 N C -0.798 174.554 175.510 -0.262 0.000 0.970 204 N CA -0.544 52.356 53.050 -0.251 0.000 0.940 204 N CB 1.627 40.019 38.487 -0.159 0.000 1.128 204 N HN 0.580 nan 8.380 nan 0.000 0.503 205 V N 0.418 120.201 119.914 -0.218 0.000 2.532 205 V HA 0.896 5.016 4.120 0.001 0.000 0.295 205 V C 0.083 176.089 176.094 -0.146 0.000 1.041 205 V CA -0.915 61.263 62.300 -0.203 0.000 0.926 205 V CB 1.297 32.995 31.823 -0.208 0.000 0.992 205 V HN 0.839 nan 8.190 nan 0.000 0.457 206 A N 2.353 125.086 122.820 -0.146 0.000 2.422 206 A HA 0.708 5.028 4.320 0.001 0.000 0.302 206 A C -1.050 176.472 177.584 -0.104 0.000 1.041 206 A CA -0.460 51.518 52.037 -0.098 0.000 0.708 206 A CB 1.298 20.245 19.000 -0.089 0.000 1.257 206 A HN 0.910 nan 8.150 nan 0.000 0.414 207 H N 4.263 123.251 119.070 -0.137 0.000 2.854 207 H HA 0.342 4.898 4.556 0.001 0.000 0.275 207 H C -2.498 172.793 175.328 -0.060 0.000 1.198 207 H CA -1.815 54.157 56.048 -0.126 0.000 1.489 207 H CB 1.776 31.462 29.762 -0.126 0.000 1.519 207 H HN 0.314 nan 8.280 nan 0.000 0.503 208 P HA -0.197 nan 4.420 nan 0.000 0.213 208 P C 1.418 178.779 177.300 0.101 0.000 1.176 208 P CA 2.517 65.617 63.100 0.000 0.000 0.919 208 P CB 0.184 31.840 31.700 -0.072 0.000 0.791 209 A N -0.361 122.520 122.820 0.101 0.000 1.859 209 A HA -0.311 4.010 4.320 0.001 0.000 0.218 209 A C 2.543 180.279 177.584 0.253 0.000 1.209 209 A CA 3.053 55.206 52.037 0.194 0.000 0.639 209 A CB -1.909 17.253 19.000 0.269 0.000 0.835 209 A HN 0.283 nan 8.150 nan 0.000 0.450 210 S N -0.938 115.017 115.700 0.425 0.000 2.465 210 S HA -0.087 4.383 4.470 0.001 0.000 0.241 210 S C 1.005 175.648 174.600 0.071 0.000 1.000 210 S CA 1.639 59.872 58.200 0.055 0.000 0.964 210 S CB -0.630 62.337 63.200 -0.389 0.000 0.763 210 S HN 1.704 nan 8.310 nan 0.000 0.512 211 S N 0.364 116.140 115.700 0.127 0.000 3.698 211 S HA -0.152 4.318 4.470 0.001 0.000 0.338 211 S C 0.010 174.635 174.600 0.041 0.000 1.089 211 S CA 1.020 59.260 58.200 0.067 0.000 0.991 211 S CB -2.317 60.909 63.200 0.044 0.000 0.909 211 S HN 1.184 nan 8.310 nan 0.000 0.485 212 T N -1.063 113.521 114.554 0.049 0.000 2.916 212 T HA 0.786 5.137 4.350 0.001 0.000 0.292 212 T C -1.022 173.681 174.700 0.006 0.000 1.055 212 T CA -0.904 61.206 62.100 0.015 0.000 1.009 212 T CB 2.002 70.864 68.868 -0.009 0.000 1.118 212 T HN 0.408 nan 8.240 nan 0.000 0.497 213 K N 0.853 121.244 120.400 -0.015 0.000 2.535 213 K HA 0.679 4.999 4.320 0.001 0.000 0.251 213 K C -1.333 175.243 176.600 -0.040 0.000 0.942 213 K CA -1.000 55.267 56.287 -0.033 0.000 0.798 213 K CB 2.641 35.125 32.500 -0.028 0.000 1.267 213 K HN 0.786 nan 8.250 nan 0.000 0.434 214 V N -1.711 118.167 119.914 -0.060 0.000 2.888 214 V HA 0.556 4.677 4.120 0.001 0.000 0.309 214 V C -1.498 174.551 176.094 -0.074 0.000 1.114 214 V CA -0.848 61.419 62.300 -0.056 0.000 0.940 214 V CB 2.340 34.129 31.823 -0.057 0.000 1.021 214 V HN 0.693 nan 8.190 nan 0.000 0.426 215 D N 2.793 123.162 120.400 -0.051 0.000 2.461 215 D HA 0.381 5.022 4.640 0.001 0.000 0.240 215 D C -0.792 175.494 176.300 -0.023 0.000 1.094 215 D CA -0.381 53.587 54.000 -0.052 0.000 0.868 215 D CB 2.325 43.108 40.800 -0.027 0.000 1.062 215 D HN 0.607 nan 8.370 nan 0.000 0.530 216 K N 1.919 122.296 120.400 -0.038 0.000 2.248 216 K HA 0.158 4.478 4.320 0.001 0.000 0.281 216 K C -0.374 176.263 176.600 0.060 0.000 1.054 216 K CA -0.569 55.727 56.287 0.015 0.000 0.903 216 K CB 0.852 33.359 32.500 0.012 0.000 1.077 216 K HN 0.073 nan 8.250 nan 0.000 0.474 217 K N 6.153 126.609 120.400 0.093 0.000 2.284 217 K HA 0.203 4.523 4.320 0.001 0.000 0.287 217 K C -0.324 176.386 176.600 0.184 0.000 1.081 217 K CA -0.533 55.837 56.287 0.139 0.000 0.910 217 K CB 0.372 32.942 32.500 0.117 0.000 1.088 217 K HN 0.556 nan 8.250 nan 0.000 0.478 218 I N 6.822 127.538 120.570 0.243 0.000 2.483 218 I HA -0.018 4.152 4.170 0.001 0.000 0.291 218 I C 0.304 176.661 176.117 0.401 0.000 1.112 218 I CA 0.042 61.502 61.300 0.265 0.000 1.350 218 I CB -0.323 37.791 38.000 0.190 0.000 1.419 218 I HN 0.331 nan 8.210 nan 0.000 0.523 219 V N 6.979 127.087 119.914 0.324 0.000 2.581 219 V HA 0.663 4.784 4.120 0.001 0.000 0.303 219 V C -2.220 174.090 176.094 0.360 0.000 1.041 219 V CA -2.004 60.486 62.300 0.318 0.000 0.907 219 V CB 1.400 33.323 31.823 0.167 0.000 0.994 219 V HN 0.538 nan 8.190 nan 0.000 0.442 220 P HA 0.081 nan 4.420 nan 0.000 0.267 220 P C -0.408 176.997 177.300 0.175 0.000 1.201 220 P CA -0.113 63.163 63.100 0.293 0.000 0.775 220 P CB 0.407 32.112 31.700 0.007 0.000 0.854 221 R N 1.487 122.085 120.500 0.162 0.000 3.152 221 R HA 0.301 4.641 4.340 0.001 0.000 0.209 221 R C 0.887 177.225 176.300 0.064 0.000 1.649 221 R CA -0.202 55.958 56.100 0.100 0.000 1.185 221 R CB -0.734 29.619 30.300 0.088 0.000 1.258 221 R HN 0.517 nan 8.270 nan 0.000 0.656 222 A N 0.000 122.852 122.820 0.053 0.000 2.254 222 A HA 0.000 4.320 4.320 0.001 0.000 0.244 222 A CA 0.000 52.055 52.037 0.031 0.000 0.836 222 A CB 0.000 19.015 19.000 0.024 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486