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 1nc2_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVKLQESGPG LVQPSQSLSI TcTVSGFSLT DYGVHWVRQS PGKGLEWLGV DATA SEQUENCE IWSGGGTAYT AAFISRLNIY KDNSKNQVFF EMNSLQANDT AMYYcARRGS DATA SEQUENCE YPYNYFDVWG QGTTVTVSSA KTTPPSVYPL APGXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD C 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.013 176.000 0.022 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 4.553 124.492 119.914 0.041 0.000 2.356 2 V HA 0.311 4.431 4.120 0.001 0.000 0.258 2 V C -0.251 175.897 176.094 0.090 0.000 1.065 2 V CA 0.471 62.828 62.300 0.095 0.000 0.935 2 V CB 0.136 31.988 31.823 0.050 0.000 1.061 2 V HN 0.162 nan 8.190 nan 0.000 0.484 3 K N 4.792 125.267 120.400 0.125 0.000 2.555 3 K HA 0.677 4.998 4.320 0.001 0.000 0.279 3 K C -1.879 174.777 176.600 0.094 0.000 0.986 3 K CA -1.093 55.250 56.287 0.092 0.000 0.880 3 K CB 2.211 34.730 32.500 0.031 0.000 1.474 3 K HN 0.186 nan 8.250 nan 0.000 0.433 4 L N 2.527 123.787 121.223 0.062 0.000 2.345 4 L HA 0.341 4.681 4.340 0.001 0.000 0.274 4 L C -0.876 175.982 176.870 -0.020 0.000 0.999 4 L CA -0.461 54.384 54.840 0.008 0.000 0.849 4 L CB 1.291 43.351 42.059 0.001 0.000 1.220 4 L HN 0.734 nan 8.230 nan 0.000 0.422 5 Q N 2.500 122.272 119.800 -0.047 0.000 2.303 5 Q HA 0.378 4.719 4.340 0.001 0.000 0.257 5 Q C -0.579 175.398 176.000 -0.039 0.000 0.941 5 Q CA -0.221 55.559 55.803 -0.037 0.000 0.931 5 Q CB 2.170 30.881 28.738 -0.044 0.000 1.215 5 Q HN 0.473 nan 8.270 nan 0.000 0.437 6 E N 0.876 121.065 120.200 -0.018 0.000 2.212 6 E HA 0.307 4.658 4.350 0.001 0.000 0.270 6 E C -0.642 175.959 176.600 0.002 0.000 0.956 6 E CA -0.702 55.700 56.400 0.003 0.000 0.825 6 E CB 1.476 31.184 29.700 0.014 0.000 1.167 6 E HN 0.603 nan 8.360 nan 0.000 0.400 7 S N 0.305 116.017 115.700 0.019 0.000 2.549 7 S HA 0.167 4.638 4.470 0.001 0.000 0.279 7 S C 1.048 175.636 174.600 -0.020 0.000 1.321 7 S CA -0.401 57.800 58.200 0.002 0.000 1.054 7 S CB 1.409 64.622 63.200 0.020 0.000 0.899 7 S HN 0.735 nan 8.310 nan 0.000 0.497 8 G N 1.771 110.545 108.800 -0.045 0.000 2.408 8 G HA2 0.125 4.085 3.960 0.001 0.000 0.215 8 G HA3 0.125 4.085 3.960 0.001 0.000 0.215 8 G C -2.006 172.835 174.900 -0.099 0.000 1.156 8 G CA -0.232 44.823 45.100 -0.075 0.000 0.793 8 G HN 0.591 nan 8.290 nan 0.000 0.535 9 P HA 0.259 nan 4.420 nan 0.000 0.262 9 P C 0.412 177.658 177.300 -0.090 0.000 1.199 9 P CA 0.617 63.653 63.100 -0.106 0.000 0.763 9 P CB 1.146 32.800 31.700 -0.077 0.000 0.790 10 G N 2.799 111.535 108.800 -0.106 0.000 3.695 10 G HA2 0.151 4.112 3.960 0.001 0.000 0.277 10 G HA3 0.151 4.112 3.960 0.001 0.000 0.277 10 G C -0.408 174.445 174.900 -0.079 0.000 1.001 10 G CA 0.014 45.057 45.100 -0.094 0.000 0.837 10 G HN 0.430 nan 8.290 nan 0.000 0.492 11 L N 2.240 123.421 121.223 -0.070 0.000 2.325 11 L HA 0.596 4.937 4.340 0.001 0.000 0.284 11 L C -0.568 176.304 176.870 0.004 0.000 1.089 11 L CA -0.407 54.417 54.840 -0.027 0.000 0.836 11 L CB 1.094 43.151 42.059 -0.004 0.000 1.184 11 L HN -0.129 nan 8.230 nan 0.000 0.444 12 V N 5.337 125.263 119.914 0.021 0.000 2.540 12 V HA 0.408 4.529 4.120 0.001 0.000 0.302 12 V C 0.020 176.143 176.094 0.049 0.000 1.035 12 V CA -0.798 61.514 62.300 0.019 0.000 0.873 12 V CB 1.634 33.455 31.823 -0.003 0.000 0.992 12 V HN 0.711 nan 8.190 nan 0.000 0.428 13 Q N 4.181 124.006 119.800 0.042 0.000 2.340 13 Q HA 0.275 4.615 4.340 0.001 0.000 0.249 13 Q C -2.399 173.624 176.000 0.038 0.000 0.957 13 Q CA -1.634 54.198 55.803 0.048 0.000 0.882 13 Q CB 0.997 29.758 28.738 0.037 0.000 1.235 13 Q HN 0.453 nan 8.270 nan 0.000 0.439 14 P HA -0.147 nan 4.420 nan 0.000 0.261 14 P C -0.123 177.189 177.300 0.020 0.000 1.183 14 P CA 1.059 64.180 63.100 0.034 0.000 0.761 14 P CB 0.506 32.227 31.700 0.034 0.000 0.785 15 S N 0.464 116.173 115.700 0.016 0.000 2.857 15 S HA -0.243 4.227 4.470 0.001 0.000 0.268 15 S C 0.268 174.866 174.600 -0.004 0.000 1.297 15 S CA 0.861 59.064 58.200 0.004 0.000 1.280 15 S CB -2.244 60.956 63.200 0.000 0.000 1.562 15 S HN 0.563 nan 8.310 nan 0.000 0.661 16 Q N 0.793 120.592 119.800 -0.002 0.000 2.169 16 Q HA 0.720 5.060 4.340 0.001 0.000 0.234 16 Q C -0.205 175.782 176.000 -0.022 0.000 0.980 16 Q CA -0.455 55.341 55.803 -0.012 0.000 0.941 16 Q CB 1.313 30.047 28.738 -0.005 0.000 1.199 16 Q HN 0.418 nan 8.270 nan 0.000 0.496 17 S N 0.625 116.304 115.700 -0.036 0.000 2.586 17 S HA 0.391 4.861 4.470 0.001 0.000 0.274 17 S C -0.968 173.596 174.600 -0.060 0.000 1.281 17 S CA -0.596 57.571 58.200 -0.057 0.000 1.035 17 S CB 0.642 63.800 63.200 -0.070 0.000 0.962 17 S HN 0.345 nan 8.310 nan 0.000 0.512 18 L N 2.671 123.843 121.223 -0.085 0.000 2.307 18 L HA 0.641 4.982 4.340 0.001 0.000 0.284 18 L C -0.686 176.131 176.870 -0.088 0.000 1.023 18 L CA 0.200 54.986 54.840 -0.089 0.000 0.810 18 L CB 1.466 43.452 42.059 -0.123 0.000 1.231 18 L HN 0.515 nan 8.230 nan 0.000 0.423 19 S N 6.193 121.864 115.700 -0.048 0.000 2.605 19 S HA 0.726 5.197 4.470 0.001 0.000 0.308 19 S C -0.662 173.952 174.600 0.022 0.000 1.113 19 S CA -0.362 57.827 58.200 -0.018 0.000 1.049 19 S CB 0.915 64.111 63.200 -0.007 0.000 1.001 19 S HN 0.527 nan 8.310 nan 0.000 0.480 20 I N 2.244 122.845 120.570 0.052 0.000 2.498 20 I HA 0.396 4.567 4.170 0.001 0.000 0.290 20 I C -0.359 175.837 176.117 0.132 0.000 1.032 20 I CA -0.492 60.854 61.300 0.077 0.000 1.073 20 I CB 2.450 40.489 38.000 0.065 0.000 1.251 20 I HN 0.384 nan 8.210 nan 0.000 0.426 21 T N 4.187 118.826 114.554 0.142 0.000 2.771 21 T HA 0.226 4.577 4.350 0.001 0.000 0.281 21 T C -0.802 173.931 174.700 0.055 0.000 0.982 21 T CA -0.328 61.797 62.100 0.041 0.000 0.978 21 T CB 1.151 70.043 68.868 0.041 0.000 0.930 21 T HN 0.631 nan 8.240 nan 0.000 0.447 22 c N 4.832 123.442 118.600 0.017 0.000 2.239 22 c HA 0.593 5.164 4.570 0.001 0.000 0.323 22 c C 0.385 174.374 174.090 -0.167 0.000 1.205 22 c CA -0.339 55.963 56.329 -0.045 0.000 1.584 22 c CB -1.298 41.154 42.510 -0.097 0.000 2.201 22 c HN 0.905 nan 8.230 nan 0.000 0.475 23 T N 5.735 120.201 114.554 -0.146 0.000 2.743 23 T HA 0.396 4.747 4.350 0.001 0.000 0.292 23 T C -0.006 174.583 174.700 -0.185 0.000 0.972 23 T CA -0.162 61.834 62.100 -0.172 0.000 0.967 23 T CB 1.074 69.866 68.868 -0.126 0.000 0.926 23 T HN 0.561 nan 8.240 nan 0.000 0.459 24 V N 3.862 123.613 119.914 -0.272 0.000 2.617 24 V HA 0.759 4.880 4.120 0.001 0.000 0.298 24 V C 0.193 176.018 176.094 -0.448 0.000 1.048 24 V CA -0.389 61.648 62.300 -0.437 0.000 0.964 24 V CB 1.832 33.254 31.823 -0.668 0.000 1.004 24 V HN 1.090 nan 8.190 nan 0.000 0.466 25 S N 1.788 117.218 115.700 -0.450 0.000 2.556 25 S HA 0.733 5.204 4.470 0.001 0.000 0.271 25 S C 0.369 174.855 174.600 -0.190 0.000 1.135 25 S CA 0.082 58.111 58.200 -0.286 0.000 0.858 25 S CB 1.805 64.922 63.200 -0.138 0.000 1.114 25 S HN 2.123 nan 8.310 nan 0.000 0.468 26 G N 0.533 109.273 108.800 -0.100 0.000 2.179 26 G HA2 -0.136 3.825 3.960 0.001 0.000 0.260 26 G HA3 -0.136 3.825 3.960 0.001 0.000 0.260 26 G C -0.152 174.839 174.900 0.151 0.000 0.977 26 G CA 0.714 45.836 45.100 0.037 0.000 0.641 26 G HN 2.014 nan 8.290 nan 0.000 0.533 27 F N -1.316 118.581 119.950 -0.088 0.000 2.713 27 F HA 0.834 5.361 4.527 0.001 0.000 0.311 27 F C -0.434 175.362 175.800 -0.006 0.000 1.141 27 F CA -0.901 57.060 58.000 -0.065 0.000 0.939 27 F CB 1.127 39.977 39.000 -0.250 0.000 1.325 27 F HN 0.312 nan 8.300 nan 0.000 0.453 28 S N 1.038 116.905 115.700 0.279 0.000 2.525 28 S HA 0.520 4.991 4.470 0.001 0.000 0.290 28 S C 0.477 175.251 174.600 0.289 0.000 1.152 28 S CA -0.829 57.462 58.200 0.151 0.000 1.072 28 S CB 1.150 64.431 63.200 0.135 0.000 1.027 28 S HN 0.808 nan 8.310 nan 0.000 0.500 29 L N 3.308 124.608 121.223 0.128 0.000 2.465 29 L HA 0.003 4.344 4.340 0.001 0.000 0.224 29 L C 2.425 179.398 176.870 0.172 0.000 1.145 29 L CA 1.151 56.096 54.840 0.176 0.000 0.834 29 L CB -0.728 41.376 42.059 0.075 0.000 0.944 29 L HN 0.858 nan 8.230 nan 0.000 0.451 30 T N -5.663 108.974 114.554 0.138 0.000 3.088 30 T HA -0.038 4.313 4.350 0.001 0.000 0.259 30 T C 1.168 175.920 174.700 0.087 0.000 1.122 30 T CA 0.530 62.691 62.100 0.101 0.000 1.095 30 T CB 0.014 68.924 68.868 0.072 0.000 0.930 30 T HN 0.194 nan 8.240 nan 0.000 0.508 31 D N -0.607 119.868 120.400 0.125 0.000 2.454 31 D HA 0.194 4.835 4.640 0.001 0.000 0.219 31 D C -0.564 175.613 176.300 -0.204 0.000 1.081 31 D CA 0.257 54.239 54.000 -0.030 0.000 0.867 31 D CB 0.440 41.214 40.800 -0.043 0.000 1.054 31 D HN 0.425 nan 8.370 nan 0.000 0.500 32 Y N 0.314 120.689 120.300 0.125 0.000 2.446 32 Y HA 0.544 5.095 4.550 0.001 0.000 0.345 32 Y C 0.934 176.915 175.900 0.134 0.000 0.984 32 Y CA -1.039 57.125 58.100 0.107 0.000 1.058 32 Y CB 2.094 40.617 38.460 0.106 0.000 1.220 32 Y HN -0.258 nan 8.280 nan 0.000 0.455 33 G N 1.164 110.128 108.800 0.274 0.000 2.448 33 G HA2 0.512 4.473 3.960 0.001 0.000 0.285 33 G HA3 0.512 4.473 3.960 0.001 0.000 0.285 33 G C -1.411 173.581 174.900 0.153 0.000 1.176 33 G CA -0.469 44.763 45.100 0.219 0.000 0.852 33 G HN 0.432 nan 8.290 nan 0.000 0.530 34 V N 3.169 123.090 119.914 0.012 0.000 2.444 34 V HA 0.321 4.442 4.120 0.001 0.000 0.294 34 V C -0.365 175.611 176.094 -0.197 0.000 1.022 34 V CA -0.819 61.449 62.300 -0.053 0.000 0.850 34 V CB 1.072 32.858 31.823 -0.062 0.000 0.992 34 V HN 0.749 nan 8.190 nan 0.000 0.426 35 H N 2.573 121.519 119.070 -0.207 0.000 2.496 35 H HA 0.378 4.935 4.556 0.001 0.000 0.342 35 H C -1.383 173.649 175.328 -0.493 0.000 1.170 35 H CA -0.359 55.585 56.048 -0.174 0.000 1.274 35 H CB 1.835 31.663 29.762 0.111 0.000 1.538 35 H HN 0.581 nan 8.280 nan 0.000 0.542 36 W N 1.245 122.428 121.300 -0.196 0.000 2.600 36 W HA 0.454 5.114 4.660 0.001 0.000 0.325 36 W C -1.017 175.325 176.519 -0.295 0.000 1.034 36 W CA -0.419 56.773 57.345 -0.256 0.000 1.226 36 W CB 1.522 30.822 29.460 -0.267 0.000 1.379 36 W HN 0.156 nan 8.180 nan 0.000 0.466 37 V N 4.015 123.948 119.914 0.032 0.000 2.841 37 V HA 0.626 4.746 4.120 0.001 0.000 0.310 37 V C -0.275 175.873 176.094 0.090 0.000 1.090 37 V CA -1.366 60.980 62.300 0.077 0.000 0.930 37 V CB 1.989 33.944 31.823 0.219 0.000 1.014 37 V HN 0.582 nan 8.190 nan 0.000 0.425 38 R N 2.675 123.136 120.500 -0.065 0.000 2.892 38 R HA 0.855 5.195 4.340 0.001 0.000 0.265 38 R C -1.010 175.255 176.300 -0.059 0.000 1.025 38 R CA -0.923 55.017 56.100 -0.266 0.000 0.982 38 R CB 2.258 32.033 30.300 -0.875 0.000 1.185 38 R HN 0.650 nan 8.270 nan 0.000 0.484 39 Q N 1.685 121.451 119.800 -0.056 0.000 2.350 39 Q HA 0.285 4.626 4.340 0.001 0.000 0.255 39 Q C -1.473 174.526 176.000 -0.002 0.000 0.951 39 Q CA -0.437 55.386 55.803 0.033 0.000 0.751 39 Q CB 2.206 31.039 28.738 0.159 0.000 1.296 39 Q HN 0.803 nan 8.270 nan 0.000 0.453 40 S N 4.451 120.154 115.700 0.006 0.000 2.584 40 S HA 0.361 4.832 4.470 0.001 0.000 0.273 40 S C -2.426 172.199 174.600 0.042 0.000 1.311 40 S CA -0.909 57.308 58.200 0.029 0.000 1.034 40 S CB 0.752 63.980 63.200 0.046 0.000 0.939 40 S HN 0.552 nan 8.310 nan 0.000 0.513 41 P HA 0.118 nan 4.420 nan 0.000 0.260 41 P C 1.046 178.374 177.300 0.046 0.000 1.185 41 P CA 1.263 64.395 63.100 0.053 0.000 0.763 41 P CB -0.043 31.696 31.700 0.065 0.000 0.776 42 G N 2.814 111.637 108.800 0.038 0.000 2.320 42 G HA2 -0.276 3.685 3.960 0.001 0.000 0.242 42 G HA3 -0.276 3.685 3.960 0.001 0.000 0.242 42 G C 0.316 175.232 174.900 0.026 0.000 1.033 42 G CA 0.061 45.179 45.100 0.031 0.000 0.620 42 G HN 0.524 nan 8.290 nan 0.000 0.517 43 K N 0.730 121.149 120.400 0.031 0.000 2.179 43 K HA 0.563 4.884 4.320 0.001 0.000 0.238 43 K C 1.170 177.783 176.600 0.022 0.000 1.033 43 K CA -0.229 56.076 56.287 0.030 0.000 0.926 43 K CB 0.634 33.158 32.500 0.040 0.000 1.151 43 K HN 0.312 nan 8.250 nan 0.000 0.492 44 G N 0.091 108.903 108.800 0.021 0.000 2.531 44 G HA2 0.371 4.332 3.960 0.001 0.000 0.281 44 G HA3 0.371 4.332 3.960 0.001 0.000 0.281 44 G C -0.511 174.400 174.900 0.019 0.000 1.382 44 G CA -0.922 44.184 45.100 0.009 0.000 1.045 44 G HN 0.337 nan 8.290 nan 0.000 0.533 45 L N 0.190 121.418 121.223 0.009 0.000 2.367 45 L HA 0.314 4.655 4.340 0.001 0.000 0.275 45 L C 0.333 177.249 176.870 0.076 0.000 1.129 45 L CA 0.029 54.892 54.840 0.037 0.000 0.839 45 L CB 1.042 43.108 42.059 0.011 0.000 1.133 45 L HN 0.562 nan 8.230 nan 0.000 0.453 46 E N 3.108 123.363 120.200 0.091 0.000 2.185 46 E HA 0.132 4.483 4.350 0.001 0.000 0.261 46 E C -1.395 175.300 176.600 0.157 0.000 0.879 46 E CA -0.786 55.686 56.400 0.121 0.000 0.756 46 E CB 1.037 30.788 29.700 0.085 0.000 1.152 46 E HN 0.473 nan 8.360 nan 0.000 0.416 47 W N 6.385 127.698 121.300 0.022 0.000 2.266 47 W HA 0.197 4.857 4.660 0.001 0.000 0.317 47 W C -0.306 176.217 176.519 0.006 0.000 1.310 47 W CA -0.106 57.264 57.345 0.042 0.000 1.207 47 W CB 0.608 30.117 29.460 0.082 0.000 1.199 47 W HN 0.674 nan 8.180 nan 0.000 0.544 48 L N 4.893 125.869 121.223 -0.411 0.000 2.433 48 L HA 0.557 4.898 4.340 0.001 0.000 0.200 48 L C 1.239 177.670 176.870 -0.731 0.000 1.059 48 L CA 0.493 55.032 54.840 -0.502 0.000 0.835 48 L CB -0.556 41.314 42.059 -0.315 0.000 1.076 48 L HN 0.606 nan 8.230 nan 0.000 0.481 49 G N -0.887 107.189 108.800 -1.206 0.000 2.430 49 G HA2 0.461 4.422 3.960 0.001 0.000 0.300 49 G HA3 0.461 4.422 3.960 0.001 0.000 0.300 49 G C -2.224 172.170 174.900 -0.842 0.000 1.330 49 G CA -0.094 44.307 45.100 -1.164 0.000 0.813 49 G HN -0.191 nan 8.290 nan 0.000 0.487 50 V N -0.537 118.999 119.914 -0.630 0.000 3.147 50 V HA 0.784 4.904 4.120 0.001 0.000 0.299 50 V C -1.658 174.051 176.094 -0.641 0.000 1.302 50 V CA -0.808 61.155 62.300 -0.560 0.000 1.015 50 V CB 2.009 33.360 31.823 -0.788 0.000 1.086 50 V HN 1.129 nan 8.190 nan 0.000 0.437 51 I N 5.417 125.735 120.570 -0.420 0.000 2.420 51 I HA 0.485 4.655 4.170 0.001 0.000 0.282 51 I C -0.533 175.476 176.117 -0.180 0.000 1.019 51 I CA -0.364 60.766 61.300 -0.284 0.000 1.130 51 I CB 0.643 38.624 38.000 -0.033 0.000 1.262 51 I HN 0.673 nan 8.210 nan 0.000 0.454 52 W N 4.616 125.902 121.300 -0.022 0.000 2.079 52 W HA 0.058 4.718 4.660 0.001 0.000 0.354 52 W C 1.818 178.351 176.519 0.022 0.000 1.302 52 W CA -0.014 57.324 57.345 -0.012 0.000 1.281 52 W CB 0.184 29.636 29.460 -0.013 0.000 1.165 52 W HN 0.705 nan 8.180 nan 0.000 0.603 53 S N 0.508 116.376 115.700 0.280 0.000 2.374 53 S HA -0.197 4.274 4.470 0.001 0.000 0.227 53 S C 1.844 176.532 174.600 0.147 0.000 1.037 53 S CA 1.617 59.921 58.200 0.172 0.000 1.024 53 S CB -1.027 62.236 63.200 0.104 0.000 0.861 53 S HN 0.644 nan 8.310 nan 0.000 0.456 54 G N 0.267 109.160 108.800 0.156 0.000 2.679 54 G HA2 0.372 4.333 3.960 0.001 0.000 0.212 54 G HA3 0.372 4.333 3.960 0.001 0.000 0.212 54 G C 1.121 176.109 174.900 0.147 0.000 1.137 54 G CA 0.181 45.355 45.100 0.124 0.000 0.787 54 G HN 1.500 nan 8.290 nan 0.000 0.534 55 G N -1.444 107.465 108.800 0.182 0.000 2.194 55 G HA2 -0.040 3.921 3.960 0.001 0.000 0.236 55 G HA3 -0.040 3.921 3.960 0.001 0.000 0.236 55 G C 0.804 175.801 174.900 0.161 0.000 0.987 55 G CA 0.239 45.432 45.100 0.155 0.000 0.635 55 G HN 1.122 nan 8.290 nan 0.000 0.520 56 G N 0.303 109.254 108.800 0.251 0.000 2.527 56 G HA2 0.623 4.584 3.960 0.001 0.000 0.248 56 G HA3 0.623 4.584 3.960 0.001 0.000 0.248 56 G C 0.342 175.280 174.900 0.064 0.000 1.231 56 G CA 1.115 46.382 45.100 0.277 0.000 0.838 56 G HN 1.349 nan 8.290 nan 0.000 0.570 57 T N -2.064 112.422 114.554 -0.114 0.000 2.924 57 T HA 0.798 5.149 4.350 0.001 0.000 0.291 57 T C -0.381 173.953 174.700 -0.610 0.000 1.045 57 T CA -0.398 61.392 62.100 -0.517 0.000 1.015 57 T CB 2.254 70.861 68.868 -0.434 0.000 1.103 57 T HN 1.502 nan 8.240 nan 0.000 0.496 58 A N 1.247 123.523 122.820 -0.906 0.000 2.488 58 A HA 0.762 5.083 4.320 0.001 0.000 0.298 58 A C -1.907 175.335 177.584 -0.570 0.000 1.044 58 A CA -0.991 50.777 52.037 -0.450 0.000 0.693 58 A CB 1.091 20.029 19.000 -0.102 0.000 1.272 58 A HN 0.828 nan 8.150 nan 0.000 0.402 59 Y N -0.129 120.247 120.300 0.127 0.000 2.553 59 Y HA 0.519 5.069 4.550 0.001 0.000 0.347 59 Y C 0.725 176.800 175.900 0.291 0.000 1.019 59 Y CA -0.766 57.373 58.100 0.064 0.000 1.032 59 Y CB 2.139 40.624 38.460 0.042 0.000 1.284 59 Y HN 0.563 nan 8.280 nan 0.000 0.466 60 T N 1.896 116.737 114.554 0.478 0.000 2.867 60 T HA 0.142 4.493 4.350 0.001 0.000 0.297 60 T C 1.301 176.276 174.700 0.459 0.000 0.989 60 T CA 0.515 62.935 62.100 0.535 0.000 1.159 60 T CB 0.936 70.113 68.868 0.515 0.000 0.928 60 T HN 0.893 nan 8.240 nan 0.000 0.538 61 A N 4.036 127.069 122.820 0.355 0.000 1.940 61 A HA -0.185 4.136 4.320 0.001 0.000 0.221 61 A C 2.499 180.203 177.584 0.200 0.000 1.190 61 A CA 2.165 54.353 52.037 0.252 0.000 0.647 61 A CB -1.003 18.112 19.000 0.191 0.000 0.821 61 A HN 0.965 nan 8.150 nan 0.000 0.457 62 A N -2.512 120.435 122.820 0.211 0.000 2.121 62 A HA 0.199 4.519 4.320 0.001 0.000 0.218 62 A C 1.573 179.074 177.584 -0.138 0.000 1.154 62 A CA 1.174 53.229 52.037 0.030 0.000 0.679 62 A CB -0.515 18.476 19.000 -0.016 0.000 0.795 62 A HN 0.506 nan 8.150 nan 0.000 0.458 63 F N -1.950 118.042 119.950 0.071 0.000 2.704 63 F HA 0.287 4.815 4.527 0.001 0.000 0.304 63 F C 1.548 177.311 175.800 -0.061 0.000 1.094 63 F CA -0.493 57.521 58.000 0.023 0.000 1.275 63 F CB -0.123 38.914 39.000 0.061 0.000 1.073 63 F HN 0.125 nan 8.300 nan 0.000 0.586 64 I N 0.444 121.088 120.570 0.123 0.000 2.182 64 I HA -0.438 3.733 4.170 0.001 0.000 0.248 64 I C 2.349 178.393 176.117 -0.121 0.000 1.073 64 I CA 2.191 63.491 61.300 -0.001 0.000 1.335 64 I CB -0.038 38.010 38.000 0.080 0.000 1.031 64 I HN 0.188 nan 8.210 nan 0.000 0.420 65 S N 0.098 115.751 115.700 -0.078 0.000 2.558 65 S HA -0.013 4.457 4.470 0.001 0.000 0.217 65 S C 1.613 176.142 174.600 -0.118 0.000 0.975 65 S CA 0.145 58.287 58.200 -0.096 0.000 0.912 65 S CB -0.229 62.932 63.200 -0.063 0.000 0.776 65 S HN 0.623 nan 8.310 nan 0.000 0.526 66 R N 0.223 120.654 120.500 -0.115 0.000 2.404 66 R HA 0.462 4.802 4.340 0.001 0.000 0.237 66 R C 0.074 176.265 176.300 -0.182 0.000 0.907 66 R CA -0.260 55.775 56.100 -0.109 0.000 1.063 66 R CB -0.100 30.173 30.300 -0.044 0.000 1.134 66 R HN 0.302 nan 8.270 nan 0.000 0.529 67 L N 1.298 122.344 121.223 -0.295 0.000 2.334 67 L HA 0.477 4.817 4.340 0.001 0.000 0.272 67 L C -0.946 175.585 176.870 -0.566 0.000 1.020 67 L CA -1.182 53.376 54.840 -0.471 0.000 0.812 67 L CB 1.787 43.572 42.059 -0.456 0.000 1.264 67 L HN 0.030 nan 8.230 nan 0.000 0.439 68 N N 1.990 120.436 118.700 -0.423 0.000 2.572 68 N HA 0.451 5.192 4.740 0.001 0.000 0.287 68 N C -1.643 173.849 175.510 -0.029 0.000 1.136 68 N CA -0.264 52.689 53.050 -0.162 0.000 0.900 68 N CB 1.149 39.571 38.487 -0.108 0.000 1.484 68 N HN 0.449 nan 8.380 nan 0.000 0.526 69 I N 4.069 124.758 120.570 0.198 0.000 2.404 69 I HA 0.491 4.662 4.170 0.001 0.000 0.293 69 I C -0.655 175.626 176.117 0.275 0.000 0.992 69 I CA -0.942 60.435 61.300 0.129 0.000 1.149 69 I CB 0.989 39.054 38.000 0.108 0.000 1.315 69 I HN 0.559 nan 8.210 nan 0.000 0.446 70 Y N 4.579 124.961 120.300 0.138 0.000 2.677 70 Y HA 0.822 5.373 4.550 0.001 0.000 0.334 70 Y C -1.206 174.856 175.900 0.270 0.000 1.154 70 Y CA -1.306 56.893 58.100 0.166 0.000 1.070 70 Y CB 1.442 39.972 38.460 0.117 0.000 1.294 70 Y HN 0.556 nan 8.280 nan 0.000 0.475 71 K N -0.149 120.475 120.400 0.374 0.000 2.548 71 K HA 0.485 4.805 4.320 0.001 0.000 0.282 71 K C -2.260 174.535 176.600 0.325 0.000 1.006 71 K CA -0.918 55.529 56.287 0.268 0.000 0.892 71 K CB 2.409 34.988 32.500 0.131 0.000 1.499 71 K HN 0.679 nan 8.250 nan 0.000 0.433 72 D N 0.621 121.171 120.400 0.250 0.000 2.421 72 D HA 0.238 4.878 4.640 0.001 0.000 0.254 72 D C -0.395 175.968 176.300 0.105 0.000 1.238 72 D CA -0.394 53.735 54.000 0.215 0.000 0.919 72 D CB 1.258 42.238 40.800 0.301 0.000 1.152 72 D HN 0.585 nan 8.370 nan 0.000 0.552 73 N N 0.975 119.728 118.700 0.087 0.000 2.166 73 N HA -0.170 4.571 4.740 0.001 0.000 0.186 73 N C 1.800 177.327 175.510 0.030 0.000 1.019 73 N CA 1.324 54.405 53.050 0.052 0.000 0.856 73 N CB -0.018 38.505 38.487 0.061 0.000 0.993 73 N HN 0.512 nan 8.380 nan 0.000 0.426 74 S N 0.082 115.808 115.700 0.043 0.000 2.447 74 S HA 0.028 4.498 4.470 0.001 0.000 0.233 74 S C 1.462 176.073 174.600 0.018 0.000 1.006 74 S CA 0.745 58.962 58.200 0.029 0.000 0.957 74 S CB -0.020 63.203 63.200 0.038 0.000 0.773 74 S HN 0.235 nan 8.310 nan 0.000 0.507 75 K N 0.767 121.184 120.400 0.027 0.000 2.358 75 K HA 0.257 4.577 4.320 0.001 0.000 0.197 75 K C -0.246 176.327 176.600 -0.045 0.000 1.025 75 K CA -0.012 56.283 56.287 0.013 0.000 1.104 75 K CB 0.131 32.673 32.500 0.071 0.000 0.855 75 K HN 0.197 nan 8.250 nan 0.000 0.531 76 N N 2.084 120.739 118.700 -0.074 0.000 2.747 76 N HA -0.193 4.547 4.740 0.001 0.000 0.249 76 N C -1.030 174.361 175.510 -0.199 0.000 1.107 76 N CA 1.115 54.073 53.050 -0.154 0.000 0.707 76 N CB -1.134 37.236 38.487 -0.194 0.000 1.054 76 N HN 0.450 nan 8.380 nan 0.000 0.555 77 Q N -0.177 119.505 119.800 -0.197 0.000 2.353 77 Q HA 0.677 5.017 4.340 0.001 0.000 0.268 77 Q C -0.504 175.196 176.000 -0.499 0.000 1.045 77 Q CA -0.726 54.839 55.803 -0.398 0.000 0.811 77 Q CB 2.731 31.151 28.738 -0.531 0.000 1.305 77 Q HN -0.017 nan 8.270 nan 0.000 0.447 78 V N 2.803 122.402 119.914 -0.525 0.000 2.555 78 V HA 0.521 4.642 4.120 0.001 0.000 0.302 78 V C -1.026 174.769 176.094 -0.498 0.000 1.038 78 V CA -0.635 61.480 62.300 -0.307 0.000 0.887 78 V CB 1.032 32.889 31.823 0.056 0.000 0.991 78 V HN 0.581 nan 8.190 nan 0.000 0.434 79 F N 4.335 124.164 119.950 -0.202 0.000 2.467 79 F HA 0.590 5.117 4.527 0.001 0.000 0.336 79 F C -0.448 175.092 175.800 -0.433 0.000 1.123 79 F CA -0.559 57.190 58.000 -0.418 0.000 0.964 79 F CB 1.638 40.039 39.000 -0.999 0.000 1.136 79 F HN 0.425 nan 8.300 nan 0.000 0.447 80 F N 3.103 122.747 119.950 -0.509 0.000 2.458 80 F HA 0.557 5.084 4.527 0.001 0.000 0.336 80 F C -0.670 174.873 175.800 -0.428 0.000 1.114 80 F CA -0.472 57.026 58.000 -0.837 0.000 0.987 80 F CB 1.036 38.968 39.000 -1.780 0.000 1.130 80 F HN 0.491 nan 8.300 nan 0.000 0.458 81 E N 7.248 126.943 120.200 -0.842 0.000 2.263 81 E HA 0.358 4.709 4.350 0.001 0.000 0.268 81 E C -1.308 174.807 176.600 -0.808 0.000 0.884 81 E CA -0.822 55.231 56.400 -0.578 0.000 0.766 81 E CB 2.628 32.188 29.700 -0.233 0.000 1.196 81 E HN 0.686 nan 8.360 nan 0.000 0.416 82 M N 3.531 122.777 119.600 -0.590 0.000 2.263 82 M HA 0.323 4.804 4.480 0.001 0.000 0.295 82 M C -1.422 174.769 176.300 -0.182 0.000 1.028 82 M CA -0.635 54.433 55.300 -0.386 0.000 0.921 82 M CB 1.319 33.775 32.600 -0.240 0.000 1.601 82 M HN 0.553 nan 8.290 nan 0.000 0.440 83 N N 1.343 119.965 118.700 -0.130 0.000 2.502 83 N HA 0.527 5.268 4.740 0.001 0.000 0.280 83 N C -0.847 174.639 175.510 -0.040 0.000 1.223 83 N CA -0.445 52.555 53.050 -0.083 0.000 0.966 83 N CB 1.035 39.469 38.487 -0.089 0.000 1.203 83 N HN 0.666 nan 8.380 nan 0.000 0.565 84 S N -1.465 114.216 115.700 -0.032 0.000 3.550 84 S HA -0.167 4.304 4.470 0.001 0.000 0.372 84 S C -0.369 174.235 174.600 0.007 0.000 0.966 84 S CA 0.050 58.241 58.200 -0.016 0.000 1.229 84 S CB -1.889 61.296 63.200 -0.025 0.000 0.917 84 S HN 0.508 nan 8.310 nan 0.000 0.496 85 L N 1.573 122.807 121.223 0.017 0.000 2.453 85 L HA 0.280 4.620 4.340 0.001 0.000 0.272 85 L C 0.842 177.742 176.870 0.049 0.000 1.182 85 L CA 1.033 55.901 54.840 0.048 0.000 0.858 85 L CB 0.460 42.547 42.059 0.046 0.000 1.120 85 L HN 0.335 nan 8.230 nan 0.000 0.474 86 Q N 1.445 121.286 119.800 0.067 0.000 2.418 86 Q HA 0.512 4.853 4.340 0.001 0.000 0.276 86 Q C 0.884 176.933 176.000 0.082 0.000 1.081 86 Q CA -0.185 55.654 55.803 0.060 0.000 0.864 86 Q CB 1.300 30.065 28.738 0.045 0.000 1.384 86 Q HN 0.638 nan 8.270 nan 0.000 0.467 87 A N 1.395 124.260 122.820 0.074 0.000 1.948 87 A HA -0.232 4.089 4.320 0.001 0.000 0.220 87 A C 1.243 178.887 177.584 0.100 0.000 1.177 87 A CA 2.270 54.359 52.037 0.086 0.000 0.636 87 A CB -0.705 18.338 19.000 0.071 0.000 0.815 87 A HN 0.786 nan 8.150 nan 0.000 0.449 88 N N -0.478 118.278 118.700 0.093 0.000 2.521 88 N HA -0.061 4.679 4.740 0.001 0.000 0.188 88 N C 0.091 175.686 175.510 0.141 0.000 1.146 88 N CA 1.040 54.152 53.050 0.102 0.000 0.893 88 N CB -0.404 38.131 38.487 0.081 0.000 0.975 88 N HN 0.379 nan 8.380 nan 0.000 0.451 89 D N -0.066 120.437 120.400 0.171 0.000 2.339 89 D HA 0.017 4.657 4.640 0.001 0.000 0.217 89 D C -0.296 176.182 176.300 0.296 0.000 1.050 89 D CA 0.284 54.441 54.000 0.262 0.000 0.856 89 D CB 0.063 41.028 40.800 0.275 0.000 0.922 89 D HN 0.148 nan 8.370 nan 0.000 0.518 90 T N 1.483 116.161 114.554 0.207 0.000 2.817 90 T HA 0.443 4.793 4.350 0.001 0.000 0.295 90 T C 0.224 175.035 174.700 0.186 0.000 0.958 90 T CA 0.047 62.264 62.100 0.194 0.000 1.157 90 T CB 0.905 69.862 68.868 0.148 0.000 0.898 90 T HN 0.146 nan 8.240 nan 0.000 0.536 91 A N 4.165 127.122 122.820 0.229 0.000 2.456 91 A HA 0.633 4.954 4.320 0.001 0.000 0.294 91 A C -1.381 176.270 177.584 0.112 0.000 1.057 91 A CA -0.910 51.187 52.037 0.100 0.000 0.623 91 A CB 0.923 19.871 19.000 -0.086 0.000 1.338 91 A HN 0.550 nan 8.150 nan 0.000 0.464 92 M N 1.061 120.624 119.600 -0.062 0.000 2.144 92 M HA 0.411 4.891 4.480 0.001 0.000 0.356 92 M C -1.656 174.427 176.300 -0.362 0.000 1.217 92 M CA 0.153 55.331 55.300 -0.203 0.000 1.087 92 M CB 0.033 32.453 32.600 -0.300 0.000 1.609 92 M HN 0.574 nan 8.290 nan 0.000 0.467 93 Y N 3.281 123.336 120.300 -0.408 0.000 2.328 93 Y HA 0.456 5.007 4.550 0.001 0.000 0.337 93 Y C -0.765 174.932 175.900 -0.339 0.000 0.966 93 Y CA -0.567 57.364 58.100 -0.281 0.000 1.136 93 Y CB 1.007 39.345 38.460 -0.203 0.000 1.170 93 Y HN 0.466 nan 8.280 nan 0.000 0.470 94 Y N 1.611 121.969 120.300 0.096 0.000 2.446 94 Y HA 0.591 5.141 4.550 0.001 0.000 0.338 94 Y C 0.197 175.916 175.900 -0.301 0.000 1.055 94 Y CA -1.357 56.748 58.100 0.009 0.000 1.101 94 Y CB 1.318 39.901 38.460 0.205 0.000 1.221 94 Y HN 0.664 nan 8.280 nan 0.000 0.460 95 c N 0.573 118.935 118.600 -0.397 0.000 2.391 95 c HA 1.014 5.584 4.570 0.001 0.000 0.339 95 c C -0.153 173.616 174.090 -0.535 0.000 1.205 95 c CA -0.825 54.925 56.329 -0.966 0.000 1.937 95 c CB 0.227 41.884 42.510 -1.420 0.000 2.341 95 c HN 1.016 nan 8.230 nan 0.000 0.516 96 A N 3.059 125.511 122.820 -0.614 0.000 2.488 96 A HA 0.846 5.167 4.320 0.001 0.000 0.298 96 A C -0.354 177.039 177.584 -0.317 0.000 1.044 96 A CA -0.795 50.849 52.037 -0.655 0.000 0.693 96 A CB 1.040 19.132 19.000 -1.514 0.000 1.272 96 A HN 1.166 nan 8.150 nan 0.000 0.402 97 R N 1.115 121.466 120.500 -0.248 0.000 2.543 97 R HA 0.851 5.191 4.340 0.001 0.000 0.268 97 R C -0.315 175.971 176.300 -0.022 0.000 1.067 97 R CA -0.554 55.471 56.100 -0.124 0.000 1.142 97 R CB 0.978 30.984 30.300 -0.489 0.000 1.110 97 R HN 0.707 nan 8.270 nan 0.000 0.549 98 R N 0.956 121.547 120.500 0.151 0.000 2.572 98 R HA 0.273 4.614 4.340 0.001 0.000 0.273 98 R C -1.068 175.309 176.300 0.127 0.000 1.168 98 R CA -0.249 55.886 56.100 0.058 0.000 1.021 98 R CB 1.680 31.861 30.300 -0.198 0.000 1.249 98 R HN 0.976 nan 8.270 nan 0.000 0.423 99 G N 1.114 109.901 108.800 -0.022 0.000 2.532 99 G HA2 0.372 4.333 3.960 0.001 0.000 0.291 99 G HA3 0.372 4.333 3.960 0.001 0.000 0.291 99 G C -0.653 174.105 174.900 -0.237 0.000 1.349 99 G CA -0.521 44.368 45.100 -0.351 0.000 1.038 99 G HN 0.512 nan 8.290 nan 0.000 0.518 100 S N -1.620 113.938 115.700 -0.237 0.000 2.652 100 S HA 0.297 4.768 4.470 0.001 0.000 0.270 100 S C -0.468 174.022 174.600 -0.184 0.000 1.243 100 S CA -0.402 57.703 58.200 -0.160 0.000 0.999 100 S CB 1.002 64.128 63.200 -0.123 0.000 0.973 100 S HN 0.460 nan 8.310 nan 0.000 0.544 101 Y N 4.142 124.292 120.300 -0.251 0.000 2.810 101 Y HA 0.081 4.631 4.550 0.001 0.000 0.332 101 Y C -1.310 174.367 175.900 -0.372 0.000 1.243 101 Y CA -1.040 56.882 58.100 -0.295 0.000 1.537 101 Y CB 0.477 38.808 38.460 -0.214 0.000 1.265 101 Y HN 0.391 nan 8.280 nan 0.000 0.572 102 P HA 0.045 nan 4.420 nan 0.000 0.258 102 P C -0.789 175.832 177.300 -1.132 0.000 1.416 102 P CA 0.628 62.856 63.100 -1.453 0.000 0.927 102 P CB -0.268 30.584 31.700 -1.414 0.000 1.444 103 Y N 0.866 120.768 120.300 -0.664 0.000 2.658 103 Y HA 0.140 4.690 4.550 0.001 0.000 0.276 103 Y C 1.184 176.396 175.900 -1.147 0.000 1.167 103 Y CA -0.920 56.575 58.100 -1.009 0.000 1.230 103 Y CB -0.243 37.912 38.460 -0.508 0.000 1.144 103 Y HN 0.012 nan 8.280 nan 0.000 0.529 104 N N 1.149 119.411 118.700 -0.730 0.000 3.193 104 N HA -0.022 4.719 4.740 0.001 0.000 0.312 104 N C -1.243 174.067 175.510 -0.333 0.000 1.261 104 N CA 0.122 52.920 53.050 -0.421 0.000 1.208 104 N CB -1.101 37.266 38.487 -0.200 0.000 1.471 104 N HN 0.323 nan 8.380 nan 0.000 0.548 105 Y N -2.794 117.451 120.300 -0.092 0.000 2.562 105 Y HA 0.542 5.092 4.550 0.001 0.000 0.345 105 Y C -0.863 174.979 175.900 -0.097 0.000 1.045 105 Y CA -2.446 55.614 58.100 -0.067 0.000 1.028 105 Y CB 0.227 38.718 38.460 0.051 0.000 1.297 105 Y HN -0.107 nan 8.280 nan 0.000 0.463 106 F N 3.138 123.236 119.950 0.245 0.000 2.661 106 F HA 0.171 4.699 4.527 0.001 0.000 0.356 106 F C 0.967 176.924 175.800 0.263 0.000 1.244 106 F CA -0.627 57.443 58.000 0.116 0.000 1.290 106 F CB -0.174 38.876 39.000 0.083 0.000 1.677 106 F HN 0.655 nan 8.300 nan 0.000 0.649 107 D N -0.145 120.466 120.400 0.352 0.000 2.091 107 D HA -0.093 4.548 4.640 0.001 0.000 0.199 107 D C 0.459 176.895 176.300 0.226 0.000 0.980 107 D CA 1.060 55.186 54.000 0.209 0.000 0.831 107 D CB -0.277 40.567 40.800 0.073 0.000 0.987 107 D HN 0.156 nan 8.370 nan 0.000 0.460 108 V N 0.324 120.310 119.914 0.119 0.000 2.417 108 V HA 0.375 4.495 4.120 0.001 0.000 0.291 108 V C -0.971 175.190 176.094 0.112 0.000 1.024 108 V CA -0.962 61.401 62.300 0.107 0.000 0.861 108 V CB 1.271 33.054 31.823 -0.066 0.000 0.985 108 V HN 0.120 nan 8.190 nan 0.000 0.436 109 W N 1.861 123.121 121.300 -0.067 0.000 2.719 109 W HA 0.765 5.426 4.660 0.001 0.000 0.352 109 W C 0.691 177.185 176.519 -0.041 0.000 1.085 109 W CA -0.618 56.684 57.345 -0.071 0.000 1.187 109 W CB 1.432 30.809 29.460 -0.137 0.000 1.417 109 W HN 0.764 nan 8.180 nan 0.000 0.557 110 G N 0.381 109.304 108.800 0.206 0.000 2.599 110 G HA2 0.221 4.182 3.960 0.001 0.000 0.264 110 G HA3 0.221 4.182 3.960 0.001 0.000 0.264 110 G C 0.113 175.168 174.900 0.257 0.000 1.200 110 G CA -0.288 44.901 45.100 0.148 0.000 0.896 110 G HN 0.463 nan 8.290 nan 0.000 0.536 111 Q N -0.744 119.161 119.800 0.175 0.000 2.432 111 Q HA 0.326 4.667 4.340 0.001 0.000 0.205 111 Q C 1.094 177.235 176.000 0.235 0.000 0.945 111 Q CA 1.115 57.032 55.803 0.190 0.000 0.924 111 Q CB -0.175 28.613 28.738 0.084 0.000 1.016 111 Q HN 1.360 nan 8.270 nan 0.000 0.503 112 G N -0.999 107.887 108.800 0.143 0.000 2.675 112 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 112 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 112 G C -0.746 174.070 174.900 -0.140 0.000 1.215 112 G CA -0.438 44.545 45.100 -0.195 0.000 0.777 112 G HN 0.027 nan 8.290 nan 0.000 0.638 113 T N 2.166 116.630 114.554 -0.151 0.000 2.772 113 T HA 0.604 4.955 4.350 0.001 0.000 0.288 113 T C 0.505 175.162 174.700 -0.072 0.000 0.994 113 T CA -0.015 62.041 62.100 -0.074 0.000 0.951 113 T CB 1.198 70.052 68.868 -0.024 0.000 0.933 113 T HN 0.758 nan 8.240 nan 0.000 0.447 114 T N 3.716 118.223 114.554 -0.078 0.000 2.737 114 T HA 0.360 4.710 4.350 0.001 0.000 0.296 114 T C 0.219 174.895 174.700 -0.040 0.000 0.922 114 T CA -0.395 61.671 62.100 -0.056 0.000 1.079 114 T CB 0.327 69.145 68.868 -0.083 0.000 0.892 114 T HN 0.287 nan 8.240 nan 0.000 0.514 115 V N 4.502 124.434 119.914 0.030 0.000 2.435 115 V HA 0.532 4.652 4.120 0.001 0.000 0.290 115 V C 0.242 176.365 176.094 0.048 0.000 1.030 115 V CA -0.679 61.627 62.300 0.009 0.000 0.881 115 V CB 1.899 33.696 31.823 -0.044 0.000 0.983 115 V HN 0.958 nan 8.190 nan 0.000 0.445 116 T N 3.800 118.362 114.554 0.014 0.000 2.879 116 T HA 0.481 4.832 4.350 0.001 0.000 0.290 116 T C -0.537 174.215 174.700 0.087 0.000 0.993 116 T CA -0.457 61.678 62.100 0.058 0.000 0.975 116 T CB 1.665 70.530 68.868 -0.005 0.000 0.981 116 T HN 0.296 nan 8.240 nan 0.000 0.439 117 V N 3.186 123.174 119.914 0.122 0.000 2.318 117 V HA 0.754 4.874 4.120 0.001 0.000 0.271 117 V C 0.154 176.337 176.094 0.149 0.000 1.030 117 V CA -0.300 62.069 62.300 0.115 0.000 0.844 117 V CB 0.694 32.578 31.823 0.101 0.000 1.015 117 V HN 0.970 nan 8.190 nan 0.000 0.460 118 S N 2.986 118.787 115.700 0.168 0.000 2.552 118 S HA 0.372 4.843 4.470 0.001 0.000 0.272 118 S C 0.557 175.244 174.600 0.144 0.000 1.150 118 S CA -0.206 58.102 58.200 0.181 0.000 0.849 118 S CB 2.293 65.693 63.200 0.334 0.000 1.113 118 S HN 0.471 nan 8.310 nan 0.000 0.458 119 S N 1.442 117.190 115.700 0.080 0.000 2.528 119 S HA 0.344 4.815 4.470 0.001 0.000 0.219 119 S C 0.930 175.552 174.600 0.036 0.000 0.985 119 S CA 0.440 58.671 58.200 0.051 0.000 0.914 119 S CB -0.280 62.932 63.200 0.020 0.000 0.776 119 S HN 0.976 nan 8.310 nan 0.000 0.526 120 A N 2.729 125.546 122.820 -0.005 0.000 2.483 120 A HA 0.279 4.600 4.320 0.001 0.000 0.238 120 A C 0.475 178.089 177.584 0.049 0.000 1.070 120 A CA -0.254 51.702 52.037 -0.135 0.000 0.770 120 A CB 0.078 18.724 19.000 -0.589 0.000 1.008 120 A HN 0.540 nan 8.150 nan 0.000 0.497 121 K N 0.977 121.395 120.400 0.029 0.000 2.098 121 K HA 0.458 4.779 4.320 0.001 0.000 0.257 121 K C -0.591 176.191 176.600 0.303 0.000 0.999 121 K CA -0.404 55.972 56.287 0.148 0.000 0.924 121 K CB 0.418 32.968 32.500 0.082 0.000 1.028 121 K HN 0.414 nan 8.250 nan 0.000 0.466 122 T N 2.162 116.889 114.554 0.288 0.000 2.799 122 T HA 0.107 4.458 4.350 0.001 0.000 0.296 122 T C -0.570 174.293 174.700 0.271 0.000 0.947 122 T CA -0.154 62.141 62.100 0.325 0.000 1.141 122 T CB 0.384 69.383 68.868 0.217 0.000 0.891 122 T HN 0.552 nan 8.240 nan 0.000 0.533 123 T N 6.838 121.585 114.554 0.323 0.000 2.809 123 T HA 0.452 4.802 4.350 0.001 0.000 0.284 123 T C -2.481 172.295 174.700 0.127 0.000 0.992 123 T CA -1.409 60.812 62.100 0.202 0.000 0.957 123 T CB 1.710 70.687 68.868 0.181 0.000 0.942 123 T HN 0.342 nan 8.240 nan 0.000 0.439 124 P HA 0.339 nan 4.420 nan 0.000 0.277 124 P C -2.719 174.512 177.300 -0.116 0.000 1.240 124 P CA -1.778 61.275 63.100 -0.079 0.000 0.798 124 P CB 0.191 31.905 31.700 0.024 0.000 0.979 125 P HA 0.164 nan 4.420 nan 0.000 0.278 125 P C -0.636 176.587 177.300 -0.128 0.000 1.258 125 P CA -0.306 62.737 63.100 -0.095 0.000 0.811 125 P CB 0.660 32.263 31.700 -0.161 0.000 1.063 126 S N 0.278 115.884 115.700 -0.155 0.000 2.438 126 S HA 0.335 4.806 4.470 0.001 0.000 0.316 126 S C -0.083 174.163 174.600 -0.590 0.000 1.084 126 S CA -0.612 57.377 58.200 -0.352 0.000 1.107 126 S CB 0.601 63.616 63.200 -0.308 0.000 0.981 126 S HN 0.174 nan 8.310 nan 0.000 0.466 127 V N 4.961 124.558 119.914 -0.529 0.000 2.383 127 V HA 0.374 4.494 4.120 0.001 0.000 0.275 127 V C -0.939 174.870 176.094 -0.476 0.000 1.036 127 V CA -0.472 61.576 62.300 -0.421 0.000 0.889 127 V CB -0.030 31.652 31.823 -0.233 0.000 0.985 127 V HN 0.801 nan 8.190 nan 0.000 0.459 128 Y N 6.165 126.477 120.300 0.021 0.000 2.409 128 Y HA 0.517 5.067 4.550 0.001 0.000 0.339 128 Y C -2.072 173.857 175.900 0.047 0.000 1.033 128 Y CA -2.829 55.291 58.100 0.034 0.000 1.094 128 Y CB 2.281 40.764 38.460 0.039 0.000 1.210 128 Y HN 0.429 nan 8.280 nan 0.000 0.456 129 P HA 0.170 nan 4.420 nan 0.000 0.285 129 P C -1.210 176.189 177.300 0.165 0.000 1.259 129 P CA -0.338 62.868 63.100 0.175 0.000 0.794 129 P CB 1.603 33.401 31.700 0.164 0.000 0.940 130 L N 3.034 124.350 121.223 0.155 0.000 2.295 130 L HA 0.591 4.932 4.340 0.001 0.000 0.281 130 L C 0.401 177.309 176.870 0.064 0.000 1.018 130 L CA -0.628 54.276 54.840 0.108 0.000 0.841 130 L CB 0.584 42.705 42.059 0.103 0.000 1.218 130 L HN 0.445 nan 8.230 nan 0.000 0.424 131 A N 4.937 127.800 122.820 0.071 0.000 2.340 131 A HA 0.976 5.297 4.320 0.001 0.000 0.331 131 A C -2.409 175.211 177.584 0.061 0.000 1.140 131 A CA -1.285 50.795 52.037 0.070 0.000 0.801 131 A CB 0.538 19.660 19.000 0.204 0.000 1.234 131 A HN 0.539 nan 8.150 nan 0.000 0.469 132 P HA 0.407 nan 4.420 nan 0.000 0.273 132 P C 0.481 177.834 177.300 0.088 0.000 1.250 132 P CA 0.022 63.157 63.100 0.058 0.000 0.793 132 P CB 0.598 32.338 31.700 0.066 0.000 1.011 141 M N 2.014 121.623 119.600 0.016 0.000 2.472 141 M HA 0.638 5.119 4.480 0.001 0.000 0.331 141 M C -0.507 175.794 176.300 0.001 0.000 1.170 141 M CA -0.623 54.679 55.300 0.004 0.000 1.009 141 M CB 1.584 34.179 32.600 -0.008 0.000 1.672 141 M HN 0.068 nan 8.290 nan 0.000 0.453 142 V N 2.383 122.286 119.914 -0.018 0.000 2.656 142 V HA 0.615 4.736 4.120 0.001 0.000 0.307 142 V C -0.764 175.238 176.094 -0.154 0.000 1.051 142 V CA -0.207 62.063 62.300 -0.051 0.000 0.893 142 V CB 2.344 34.182 31.823 0.024 0.000 0.999 142 V HN 0.940 nan 8.190 nan 0.000 0.426 143 T N 8.197 122.652 114.554 -0.164 0.000 2.758 143 T HA 0.631 4.981 4.350 0.001 0.000 0.285 143 T C -0.359 174.171 174.700 -0.284 0.000 0.981 143 T CA -0.174 61.805 62.100 -0.201 0.000 0.965 143 T CB 0.784 69.594 68.868 -0.096 0.000 0.927 143 T HN 0.515 nan 8.240 nan 0.000 0.448 144 L N 1.844 122.830 121.223 -0.395 0.000 2.286 144 L HA 0.978 5.319 4.340 0.001 0.000 0.265 144 L C 0.666 177.409 176.870 -0.213 0.000 1.012 144 L CA -1.042 53.563 54.840 -0.393 0.000 0.818 144 L CB 1.986 43.688 42.059 -0.595 0.000 1.337 144 L HN 0.791 nan 8.230 nan 0.000 0.438 145 G N -0.843 107.987 108.800 0.050 0.000 2.649 145 G HA2 0.565 4.526 3.960 0.001 0.000 0.290 145 G HA3 0.565 4.526 3.960 0.001 0.000 0.290 145 G C -2.247 172.922 174.900 0.448 0.000 1.426 145 G CA -0.310 44.980 45.100 0.317 0.000 0.794 145 G HN 0.576 nan 8.290 nan 0.000 0.483 146 c N -0.104 118.739 118.600 0.406 0.000 2.551 146 c HA 0.605 5.175 4.570 0.001 0.000 0.332 146 c C -0.582 173.607 174.090 0.165 0.000 1.139 146 c CA -0.611 55.835 56.329 0.196 0.000 1.328 146 c CB 0.612 43.103 42.510 -0.032 0.000 1.903 146 c HN 0.795 nan 8.230 nan 0.000 0.459 147 L N 5.329 126.643 121.223 0.152 0.000 2.257 147 L HA 0.669 5.010 4.340 0.001 0.000 0.290 147 L C -0.517 176.419 176.870 0.110 0.000 1.044 147 L CA 0.260 55.199 54.840 0.165 0.000 0.810 147 L CB 1.033 43.224 42.059 0.219 0.000 1.193 147 L HN 0.504 nan 8.230 nan 0.000 0.425 148 V N 6.047 126.026 119.914 0.108 0.000 2.288 148 V HA 0.394 4.515 4.120 0.001 0.000 0.266 148 V C 0.166 176.385 176.094 0.208 0.000 1.048 148 V CA -0.601 61.736 62.300 0.062 0.000 0.842 148 V CB 0.527 32.349 31.823 -0.002 0.000 1.064 148 V HN 0.735 nan 8.190 nan 0.000 0.472 149 K N 3.245 123.735 120.400 0.149 0.000 2.207 149 K HA 0.619 4.939 4.320 0.001 0.000 0.255 149 K C 0.686 177.392 176.600 0.178 0.000 0.941 149 K CA 0.105 56.511 56.287 0.199 0.000 0.825 149 K CB 1.618 34.266 32.500 0.247 0.000 1.119 149 K HN 0.893 nan 8.250 nan 0.000 0.430 150 G N 3.829 112.714 108.800 0.142 0.000 2.351 150 G HA2 -0.269 3.692 3.960 0.001 0.000 0.297 150 G HA3 -0.269 3.692 3.960 0.001 0.000 0.297 150 G C -0.811 174.166 174.900 0.129 0.000 1.054 150 G CA 0.882 46.036 45.100 0.091 0.000 1.123 150 G HN 0.662 nan 8.290 nan 0.000 0.512 151 Y N -1.719 118.628 120.300 0.079 0.000 2.549 151 Y HA 0.882 5.432 4.550 0.001 0.000 0.339 151 Y C -0.543 175.544 175.900 0.311 0.000 1.053 151 Y CA -3.055 55.056 58.100 0.019 0.000 1.105 151 Y CB 1.656 39.948 38.460 -0.279 0.000 1.258 151 Y HN 0.459 nan 8.280 nan 0.000 0.478 152 F N 4.090 124.221 119.950 0.301 0.000 2.623 152 F HA 0.622 5.150 4.527 0.001 0.000 0.323 152 F C -3.052 173.007 175.800 0.431 0.000 1.158 152 F CA -2.090 56.129 58.000 0.364 0.000 1.030 152 F CB 2.335 41.457 39.000 0.203 0.000 1.280 152 F HN 0.450 nan 8.300 nan 0.000 0.474 153 P HA 0.277 nan 4.420 nan 0.000 0.325 153 P C -0.982 176.234 177.300 -0.141 0.000 1.298 153 P CA -0.293 62.381 63.100 -0.710 0.000 0.771 153 P CB 1.351 32.512 31.700 -0.898 0.000 1.389 154 E N 0.203 120.169 120.200 -0.390 0.000 2.373 154 E HA 0.265 4.615 4.350 0.001 0.000 0.263 154 E C -1.803 174.703 176.600 -0.158 0.000 1.073 154 E CA -1.069 55.178 56.400 -0.255 0.000 0.894 154 E CB 0.095 29.529 29.700 -0.443 0.000 1.008 154 E HN 0.403 nan 8.360 nan 0.000 0.420 155 P HA 0.395 nan 4.420 nan 0.000 0.317 155 P C -0.940 176.305 177.300 -0.091 0.000 1.301 155 P CA -0.630 62.427 63.100 -0.073 0.000 0.799 155 P CB 1.394 33.044 31.700 -0.083 0.000 1.344 156 V N -0.563 119.252 119.914 -0.165 0.000 2.841 156 V HA 0.539 4.660 4.120 0.001 0.000 0.310 156 V C -0.548 175.453 176.094 -0.156 0.000 1.090 156 V CA -0.392 61.755 62.300 -0.255 0.000 0.930 156 V CB 2.243 33.686 31.823 -0.634 0.000 1.014 156 V HN 0.874 nan 8.190 nan 0.000 0.425 157 T N 2.302 116.773 114.554 -0.138 0.000 2.829 157 T HA 0.836 5.186 4.350 0.001 0.000 0.280 157 T C -0.981 173.643 174.700 -0.127 0.000 0.999 157 T CA -0.687 61.350 62.100 -0.104 0.000 0.983 157 T CB 1.600 70.418 68.868 -0.084 0.000 0.968 157 T HN 0.472 nan 8.240 nan 0.000 0.446 158 V N 3.083 122.930 119.914 -0.112 0.000 2.531 158 V HA 0.763 4.883 4.120 0.001 0.000 0.301 158 V C 0.295 176.300 176.094 -0.148 0.000 1.034 158 V CA -0.802 61.396 62.300 -0.170 0.000 0.865 158 V CB 1.627 33.356 31.823 -0.157 0.000 0.995 158 V HN 1.287 nan 8.190 nan 0.000 0.424 159 T N -0.137 114.279 114.554 -0.229 0.000 2.916 159 T HA 0.757 5.108 4.350 0.001 0.000 0.292 159 T C -1.422 173.114 174.700 -0.274 0.000 1.064 159 T CA -0.708 61.317 62.100 -0.125 0.000 1.011 159 T CB 1.974 70.804 68.868 -0.063 0.000 1.152 159 T HN 0.476 nan 8.240 nan 0.000 0.510 160 W N 0.896 122.178 121.300 -0.029 0.000 2.600 160 W HA 0.541 5.201 4.660 0.001 0.000 0.325 160 W C -0.086 176.424 176.519 -0.015 0.000 1.034 160 W CA -0.389 56.942 57.345 -0.023 0.000 1.226 160 W CB 1.001 30.442 29.460 -0.032 0.000 1.379 160 W HN 0.816 nan 8.180 nan 0.000 0.466 161 N N 1.940 120.762 118.700 0.203 0.000 2.725 161 N HA -0.240 4.501 4.740 0.001 0.000 0.251 161 N C 0.261 175.813 175.510 0.071 0.000 1.031 161 N CA 1.593 54.719 53.050 0.126 0.000 0.720 161 N CB -1.642 36.929 38.487 0.141 0.000 0.930 161 N HN 0.510 nan 8.380 nan 0.000 0.543 162 S N -2.900 112.819 115.700 0.033 0.000 3.521 162 S HA -0.161 4.309 4.470 0.001 0.000 0.328 162 S C 1.372 175.982 174.600 0.017 0.000 1.165 162 S CA 1.880 60.085 58.200 0.008 0.000 0.941 162 S CB -1.509 61.694 63.200 0.005 0.000 0.951 162 S HN 1.690 nan 8.310 nan 0.000 0.539 163 G N -1.035 107.788 108.800 0.040 0.000 2.179 163 G HA2 -0.281 3.680 3.960 0.001 0.000 0.220 163 G HA3 -0.281 3.680 3.960 0.001 0.000 0.220 163 G C 0.765 175.691 174.900 0.043 0.000 0.990 163 G CA 0.580 45.703 45.100 0.039 0.000 0.646 163 G HN 0.777 nan 8.290 nan 0.000 0.517 164 S N -0.291 115.440 115.700 0.052 0.000 2.402 164 S HA 0.179 4.650 4.470 0.001 0.000 0.229 164 S C 1.083 175.709 174.600 0.042 0.000 1.021 164 S CA 0.598 58.823 58.200 0.043 0.000 0.974 164 S CB -0.008 63.219 63.200 0.046 0.000 0.800 164 S HN 0.462 nan 8.310 nan 0.000 0.484 165 L N 1.513 122.778 121.223 0.069 0.000 2.270 165 L HA 0.352 4.693 4.340 0.001 0.000 0.286 165 L C 0.939 177.833 176.870 0.040 0.000 1.059 165 L CA -0.253 54.613 54.840 0.043 0.000 0.839 165 L CB 1.339 43.430 42.059 0.054 0.000 1.221 165 L HN 0.094 nan 8.230 nan 0.000 0.431 166 S N 0.587 116.285 115.700 -0.002 0.000 2.564 166 S HA 0.084 4.555 4.470 0.001 0.000 0.231 166 S C 0.824 175.386 174.600 -0.063 0.000 1.067 166 S CA 0.042 58.233 58.200 -0.015 0.000 0.908 166 S CB 0.452 63.645 63.200 -0.012 0.000 0.809 166 S HN 0.680 nan 8.310 nan 0.000 0.491 167 S N -0.133 115.522 115.700 -0.076 0.000 2.585 167 S HA 0.608 5.079 4.470 0.001 0.000 0.277 167 S C 0.988 175.494 174.600 -0.156 0.000 1.241 167 S CA 0.250 58.386 58.200 -0.107 0.000 1.041 167 S CB 0.941 64.095 63.200 -0.076 0.000 0.987 167 S HN 1.152 nan 8.310 nan 0.000 0.512 168 G N 0.525 109.199 108.800 -0.210 0.000 2.136 168 G HA2 -0.201 3.759 3.960 0.001 0.000 0.242 168 G HA3 -0.201 3.759 3.960 0.001 0.000 0.242 168 G C -0.102 174.570 174.900 -0.380 0.000 0.989 168 G CA 0.030 44.977 45.100 -0.254 0.000 0.682 168 G HN 1.126 nan 8.290 nan 0.000 0.522 169 V N 2.212 121.875 119.914 -0.418 0.000 2.439 169 V HA 0.611 4.731 4.120 0.001 0.000 0.282 169 V C 0.026 175.803 176.094 -0.528 0.000 1.039 169 V CA -0.735 61.345 62.300 -0.367 0.000 0.913 169 V CB 1.540 33.279 31.823 -0.140 0.000 0.983 169 V HN 0.360 nan 8.190 nan 0.000 0.460 170 H N 2.212 121.191 119.070 -0.153 0.000 2.744 170 H HA 0.426 4.982 4.556 0.001 0.000 0.339 170 H C -0.719 174.388 175.328 -0.369 0.000 1.004 170 H CA -0.438 55.407 56.048 -0.338 0.000 1.257 170 H CB 2.176 31.641 29.762 -0.495 0.000 1.552 170 H HN 0.531 nan 8.280 nan 0.000 0.522 171 T N 5.031 119.440 114.554 -0.242 0.000 2.809 171 T HA 0.306 4.657 4.350 0.001 0.000 0.296 171 T C 0.193 174.770 174.700 -0.206 0.000 1.015 171 T CA -0.562 61.479 62.100 -0.099 0.000 0.954 171 T CB 0.022 68.901 68.868 0.018 0.000 0.950 171 T HN 0.175 nan 8.240 nan 0.000 0.450 172 F N 4.293 124.313 119.950 0.117 0.000 2.410 172 F HA 0.392 4.919 4.527 0.001 0.000 0.334 172 F C -1.298 174.556 175.800 0.091 0.000 1.134 172 F CA -2.185 55.869 58.000 0.091 0.000 1.227 172 F CB 0.079 39.128 39.000 0.081 0.000 1.194 172 F HN 0.315 nan 8.300 nan 0.000 0.571 173 P HA 0.199 nan 4.420 nan 0.000 0.271 173 P C -1.000 176.423 177.300 0.204 0.000 1.218 173 P CA -0.370 62.838 63.100 0.181 0.000 0.780 173 P CB 0.736 32.521 31.700 0.142 0.000 0.901 174 A N 2.498 125.435 122.820 0.196 0.000 2.371 174 A HA 0.464 4.785 4.320 0.001 0.000 0.257 174 A C 0.445 178.154 177.584 0.208 0.000 1.089 174 A CA -0.462 51.711 52.037 0.227 0.000 0.794 174 A CB 0.070 19.228 19.000 0.263 0.000 1.029 174 A HN 0.461 nan 8.150 nan 0.000 0.488 175 V N 0.146 120.163 119.914 0.171 0.000 2.713 175 V HA 0.813 4.934 4.120 0.001 0.000 0.307 175 V C -0.401 175.731 176.094 0.063 0.000 1.052 175 V CA -0.916 61.446 62.300 0.104 0.000 0.967 175 V CB 1.228 33.087 31.823 0.059 0.000 1.019 175 V HN 0.943 nan 8.190 nan 0.000 0.459 176 L N 2.472 123.676 121.223 -0.031 0.000 2.386 176 L HA 0.756 5.096 4.340 0.001 0.000 0.271 176 L C -0.616 176.150 176.870 -0.173 0.000 0.993 176 L CA -0.150 54.555 54.840 -0.225 0.000 0.819 176 L CB 1.746 43.596 42.059 -0.348 0.000 1.294 176 L HN 1.046 nan 8.230 nan 0.000 0.414 177 Q N 2.668 122.344 119.800 -0.206 0.000 2.281 177 Q HA 0.436 4.776 4.340 0.001 0.000 0.263 177 Q C -0.382 175.525 176.000 -0.155 0.000 0.989 177 Q CA 0.121 55.840 55.803 -0.139 0.000 0.852 177 Q CB 1.652 30.339 28.738 -0.085 0.000 1.337 177 Q HN 1.010 nan 8.270 nan 0.000 0.418 178 S N 3.533 119.149 115.700 -0.141 0.000 3.477 178 S HA -0.223 4.248 4.470 0.001 0.000 0.371 178 S C -0.245 174.231 174.600 -0.206 0.000 0.965 178 S CA 1.264 59.377 58.200 -0.145 0.000 1.239 178 S CB -1.424 61.713 63.200 -0.104 0.000 0.918 178 S HN 1.023 nan 8.310 nan 0.000 0.498 179 D N -0.754 119.481 120.400 -0.276 0.000 2.870 179 D HA -0.168 4.473 4.640 0.001 0.000 0.228 179 D C -0.219 175.917 176.300 -0.275 0.000 1.147 179 D CA 1.597 55.337 54.000 -0.434 0.000 0.757 179 D CB -1.301 39.083 40.800 -0.693 0.000 1.091 179 D HN 0.802 nan 8.370 nan 0.000 0.429 180 L N 0.368 121.462 121.223 -0.214 0.000 2.438 180 L HA 0.399 4.739 4.340 0.001 0.000 0.270 180 L C -0.300 176.420 176.870 -0.250 0.000 0.972 180 L CA -0.889 53.886 54.840 -0.108 0.000 0.831 180 L CB 1.504 43.526 42.059 -0.063 0.000 1.273 180 L HN -0.176 nan 8.230 nan 0.000 0.405 181 Y N 0.874 120.977 120.300 -0.328 0.000 2.419 181 Y HA 0.605 5.155 4.550 0.001 0.000 0.328 181 Y C 0.446 176.020 175.900 -0.543 0.000 1.162 181 Y CA -0.415 57.367 58.100 -0.530 0.000 1.174 181 Y CB 2.228 40.145 38.460 -0.905 0.000 1.228 181 Y HN 0.364 nan 8.280 nan 0.000 0.473 182 T N 4.032 118.575 114.554 -0.018 0.000 2.952 182 T HA 0.652 5.003 4.350 0.001 0.000 0.305 182 T C -1.477 173.367 174.700 0.240 0.000 1.064 182 T CA -0.698 61.491 62.100 0.149 0.000 1.008 182 T CB 1.081 70.015 68.868 0.109 0.000 1.078 182 T HN 0.495 nan 8.240 nan 0.000 0.459 183 L N -0.166 121.248 121.223 0.320 0.000 2.403 183 L HA 1.036 5.376 4.340 0.001 0.000 0.253 183 L C -0.720 176.293 176.870 0.239 0.000 1.045 183 L CA -0.773 54.232 54.840 0.275 0.000 0.845 183 L CB 1.706 43.946 42.059 0.301 0.000 1.447 183 L HN 0.485 nan 8.230 nan 0.000 0.411 184 S N -0.286 115.579 115.700 0.274 0.000 2.548 184 S HA 0.834 5.305 4.470 0.001 0.000 0.286 184 S C -1.100 173.783 174.600 0.473 0.000 1.098 184 S CA -0.605 57.772 58.200 0.294 0.000 0.930 184 S CB 1.779 65.084 63.200 0.174 0.000 1.070 184 S HN 0.886 nan 8.310 nan 0.000 0.480 185 S N 1.419 117.378 115.700 0.433 0.000 2.536 185 S HA 0.829 5.300 4.470 0.001 0.000 0.287 185 S C -0.902 174.056 174.600 0.597 0.000 1.101 185 S CA -0.508 57.992 58.200 0.500 0.000 0.950 185 S CB 1.067 64.523 63.200 0.426 0.000 1.056 185 S HN 0.866 nan 8.310 nan 0.000 0.481 186 S N 2.117 118.089 115.700 0.453 0.000 2.599 186 S HA 0.848 5.319 4.470 0.001 0.000 0.287 186 S C -1.250 173.164 174.600 -0.310 0.000 1.105 186 S CA -0.752 57.536 58.200 0.146 0.000 0.899 186 S CB 1.552 64.906 63.200 0.256 0.000 1.100 186 S HN 0.986 nan 8.310 nan 0.000 0.482 187 V N 1.464 120.952 119.914 -0.709 0.000 2.686 187 V HA 0.686 4.806 4.120 0.001 0.000 0.306 187 V C -1.108 174.695 176.094 -0.485 0.000 1.065 187 V CA -0.155 61.670 62.300 -0.792 0.000 0.894 187 V CB 2.201 33.188 31.823 -1.393 0.000 1.004 187 V HN 1.130 nan 8.190 nan 0.000 0.424 188 T N 6.549 120.920 114.554 -0.305 0.000 2.770 188 T HA 0.613 4.963 4.350 0.001 0.000 0.297 188 T C -0.347 174.251 174.700 -0.170 0.000 0.997 188 T CA -0.253 61.730 62.100 -0.196 0.000 0.949 188 T CB 1.027 69.839 68.868 -0.093 0.000 0.941 188 T HN 0.989 nan 8.240 nan 0.000 0.457 189 V N 2.039 121.860 119.914 -0.155 0.000 3.046 189 V HA 0.825 4.946 4.120 0.001 0.000 0.316 189 V C -3.059 173.019 176.094 -0.027 0.000 1.104 189 V CA -3.401 58.847 62.300 -0.086 0.000 1.006 189 V CB 1.748 33.525 31.823 -0.076 0.000 1.058 189 V HN 0.408 nan 8.190 nan 0.000 0.440 190 P HA 0.330 nan 4.420 nan 0.000 0.274 190 P C 0.635 177.982 177.300 0.078 0.000 1.231 190 P CA -0.022 63.097 63.100 0.032 0.000 0.790 190 P CB 0.967 32.684 31.700 0.027 0.000 0.951 191 S N 0.142 115.891 115.700 0.083 0.000 2.469 191 S HA -0.101 4.370 4.470 0.001 0.000 0.238 191 S C 1.565 176.227 174.600 0.104 0.000 0.998 191 S CA 1.328 59.602 58.200 0.123 0.000 0.957 191 S CB -0.622 62.634 63.200 0.093 0.000 0.764 191 S HN 0.459 nan 8.310 nan 0.000 0.514 192 S N 0.914 116.657 115.700 0.072 0.000 2.470 192 S HA -0.040 4.430 4.470 0.001 0.000 0.225 192 S C 2.035 176.671 174.600 0.060 0.000 1.006 192 S CA 1.114 59.344 58.200 0.050 0.000 0.934 192 S CB -0.202 63.019 63.200 0.034 0.000 0.778 192 S HN 0.828 nan 8.310 nan 0.000 0.517 193 T N -3.027 111.584 114.554 0.095 0.000 3.060 193 T HA 0.198 4.548 4.350 0.001 0.000 0.249 193 T C -0.225 174.598 174.700 0.206 0.000 1.079 193 T CA -0.339 61.829 62.100 0.114 0.000 1.013 193 T CB -0.064 68.862 68.868 0.097 0.000 0.975 193 T HN 0.451 nan 8.240 nan 0.000 0.518 194 W N 1.389 122.690 121.300 0.001 0.000 3.259 194 W HA 0.496 5.157 4.660 0.001 0.000 0.331 194 W C -2.793 173.730 176.519 0.007 0.000 1.144 194 W CA -2.189 55.160 57.345 0.007 0.000 1.227 194 W CB 1.894 31.355 29.460 0.002 0.000 1.371 194 W HN -0.185 nan 8.180 nan 0.000 0.491 195 P HA -0.119 nan 4.420 nan 0.000 0.231 195 P C 1.294 178.354 177.300 -0.400 0.000 1.158 195 P CA 1.489 64.017 63.100 -0.953 0.000 0.763 195 P CB 0.405 31.637 31.700 -0.781 0.000 0.805 196 S N -0.489 115.105 115.700 -0.177 0.000 2.414 196 S HA -0.145 4.325 4.470 0.001 0.000 0.225 196 S C 0.989 175.574 174.600 -0.025 0.000 1.041 196 S CA 1.257 59.414 58.200 -0.071 0.000 1.114 196 S CB -0.717 62.473 63.200 -0.018 0.000 1.064 196 S HN 0.244 nan 8.310 nan 0.000 0.420 197 E N 0.947 121.172 120.200 0.040 0.000 2.318 197 E HA 0.280 4.630 4.350 0.001 0.000 0.265 197 E C -0.135 176.549 176.600 0.140 0.000 1.069 197 E CA -0.021 56.426 56.400 0.080 0.000 0.893 197 E CB 0.911 30.669 29.700 0.096 0.000 1.076 197 E HN 0.199 nan 8.360 nan 0.000 0.414 198 T N 0.689 115.325 114.554 0.136 0.000 2.817 198 T HA 0.318 4.668 4.350 0.001 0.000 0.293 198 T C -0.658 174.184 174.700 0.237 0.000 0.964 198 T CA -0.542 61.671 62.100 0.188 0.000 1.085 198 T CB 0.312 69.255 68.868 0.124 0.000 0.921 198 T HN 0.094 nan 8.240 nan 0.000 0.502 199 V N 5.859 125.969 119.914 0.327 0.000 2.378 199 V HA 0.508 4.629 4.120 0.001 0.000 0.288 199 V C 0.090 176.376 176.094 0.321 0.000 1.016 199 V CA -0.677 61.801 62.300 0.297 0.000 0.840 199 V CB 1.852 33.792 31.823 0.195 0.000 0.994 199 V HN 1.048 nan 8.190 nan 0.000 0.431 200 T N 3.531 118.259 114.554 0.289 0.000 2.861 200 T HA 0.423 4.773 4.350 0.001 0.000 0.287 200 T C -0.262 174.428 174.700 -0.017 0.000 1.003 200 T CA -0.471 61.720 62.100 0.151 0.000 0.977 200 T CB 1.396 70.308 68.868 0.073 0.000 0.996 200 T HN 0.927 nan 8.240 nan 0.000 0.448 201 c N 2.619 120.996 118.600 -0.373 0.000 2.341 201 c HA 0.772 5.342 4.570 0.001 0.000 0.338 201 c C -0.194 173.612 174.090 -0.474 0.000 1.257 201 c CA -1.180 54.608 56.329 -0.901 0.000 1.883 201 c CB -0.917 40.720 42.510 -1.455 0.000 2.334 201 c HN 0.893 nan 8.230 nan 0.000 0.524 202 N N 1.863 120.307 118.700 -0.425 0.000 2.446 202 N HA 0.596 5.336 4.740 0.001 0.000 0.265 202 N C -1.138 174.214 175.510 -0.263 0.000 0.975 202 N CA -0.503 52.395 53.050 -0.254 0.000 0.928 202 N CB 1.805 40.192 38.487 -0.166 0.000 1.160 202 N HN 0.634 nan 8.380 nan 0.000 0.495 203 V N 1.093 120.875 119.914 -0.219 0.000 2.409 203 V HA 0.802 4.922 4.120 0.001 0.000 0.291 203 V C -0.240 175.766 176.094 -0.147 0.000 1.020 203 V CA -0.826 61.353 62.300 -0.201 0.000 0.848 203 V CB 1.207 32.899 31.823 -0.218 0.000 0.990 203 V HN 0.802 nan 8.190 nan 0.000 0.430 204 A N 3.279 126.021 122.820 -0.130 0.000 2.342 204 A HA 0.718 5.038 4.320 0.001 0.000 0.323 204 A C -0.612 176.936 177.584 -0.061 0.000 1.125 204 A CA -0.499 51.486 52.037 -0.086 0.000 0.785 204 A CB 0.858 19.809 19.000 -0.081 0.000 1.221 204 A HN 0.971 nan 8.150 nan 0.000 0.463 205 H N 5.202 124.180 119.070 -0.152 0.000 2.791 205 H HA 0.259 4.815 4.556 0.001 0.000 0.272 205 H C -2.085 173.186 175.328 -0.095 0.000 1.188 205 H CA -1.830 54.124 56.048 -0.157 0.000 1.436 205 H CB 1.797 31.465 29.762 -0.157 0.000 1.467 205 H HN 0.485 nan 8.280 nan 0.000 0.500 206 P HA -0.169 nan 4.420 nan 0.000 0.216 206 P C 1.266 178.411 177.300 -0.258 0.000 1.150 206 P CA 1.387 64.358 63.100 -0.216 0.000 0.843 206 P CB 0.202 31.800 31.700 -0.171 0.000 0.787 207 A N 0.325 122.871 122.820 -0.457 0.000 2.121 207 A HA -0.082 4.239 4.320 0.001 0.000 0.218 207 A C 2.149 179.637 177.584 -0.159 0.000 1.154 207 A CA 1.903 53.750 52.037 -0.318 0.000 0.679 207 A CB -0.997 17.787 19.000 -0.360 0.000 0.795 207 A HN 0.436 nan 8.150 nan 0.000 0.458 208 S N -3.291 112.338 115.700 -0.119 0.000 2.603 208 S HA 0.261 4.732 4.470 0.001 0.000 0.232 208 S C 0.592 175.214 174.600 0.036 0.000 1.016 208 S CA 0.799 59.039 58.200 0.067 0.000 0.976 208 S CB -0.088 63.274 63.200 0.269 0.000 0.921 208 S HN 0.702 nan 8.310 nan 0.000 0.516 209 S N 1.611 117.301 115.700 -0.015 0.000 3.635 209 S HA -0.133 4.338 4.470 0.001 0.000 0.328 209 S C 0.301 174.903 174.600 0.003 0.000 1.135 209 S CA 1.000 59.190 58.200 -0.016 0.000 0.942 209 S CB -2.558 60.635 63.200 -0.012 0.000 0.930 209 S HN 1.138 nan 8.310 nan 0.000 0.512 210 T N -0.769 113.800 114.554 0.026 0.000 2.867 210 T HA 0.715 5.065 4.350 0.001 0.000 0.282 210 T C -0.642 174.053 174.700 -0.008 0.000 1.000 210 T CA -0.771 61.340 62.100 0.017 0.000 1.042 210 T CB 1.899 70.788 68.868 0.034 0.000 0.973 210 T HN 0.246 nan 8.240 nan 0.000 0.465 211 K N 1.821 122.204 120.400 -0.028 0.000 2.541 211 K HA 0.604 4.924 4.320 0.001 0.000 0.250 211 K C -1.024 175.542 176.600 -0.058 0.000 0.950 211 K CA -0.917 55.340 56.287 -0.050 0.000 0.805 211 K CB 2.319 34.791 32.500 -0.046 0.000 1.166 211 K HN 0.701 nan 8.250 nan 0.000 0.430 212 V N -1.256 118.609 119.914 -0.082 0.000 2.823 212 V HA 0.593 4.714 4.120 0.001 0.000 0.312 212 V C -0.934 175.097 176.094 -0.105 0.000 1.072 212 V CA -0.904 61.344 62.300 -0.085 0.000 0.937 212 V CB 2.187 33.953 31.823 -0.095 0.000 1.013 212 V HN 0.547 nan 8.190 nan 0.000 0.430 213 D N 2.053 122.402 120.400 -0.084 0.000 2.248 213 D HA 0.684 5.324 4.640 0.001 0.000 0.246 213 D C -0.831 175.426 176.300 -0.072 0.000 1.027 213 D CA -0.366 53.581 54.000 -0.088 0.000 0.853 213 D CB 2.395 43.163 40.800 -0.054 0.000 1.243 213 D HN 0.653 nan 8.370 nan 0.000 0.462 214 K N 1.252 121.603 120.400 -0.082 0.000 2.637 214 K HA 0.194 4.515 4.320 0.001 0.000 0.248 214 K C -0.907 175.702 176.600 0.015 0.000 0.971 214 K CA -0.610 55.657 56.287 -0.034 0.000 0.858 214 K CB 1.339 33.809 32.500 -0.050 0.000 1.170 214 K HN 0.136 nan 8.250 nan 0.000 0.443 215 K N 4.994 125.432 120.400 0.063 0.000 2.322 215 K HA 0.234 4.555 4.320 0.001 0.000 0.283 215 K C -0.257 176.450 176.600 0.179 0.000 1.042 215 K CA -0.519 55.842 56.287 0.124 0.000 0.958 215 K CB 0.486 33.051 32.500 0.109 0.000 0.984 215 K HN 0.482 nan 8.250 nan 0.000 0.473 216 I N 5.872 126.599 120.570 0.262 0.000 2.308 216 I HA 0.092 4.263 4.170 0.001 0.000 0.293 216 I C -0.015 176.377 176.117 0.459 0.000 1.078 216 I CA -0.443 61.050 61.300 0.321 0.000 1.292 216 I CB 0.315 38.473 38.000 0.263 0.000 1.423 216 I HN 0.277 nan 8.210 nan 0.000 0.493 217 V N 9.139 129.251 119.914 0.331 0.000 2.539 217 V HA 0.372 4.493 4.120 0.001 0.000 0.292 217 V C -1.850 174.430 176.094 0.310 0.000 1.045 217 V CA -1.410 61.041 62.300 0.251 0.000 0.945 217 V CB 1.411 33.318 31.823 0.140 0.000 0.993 217 V HN 0.580 nan 8.190 nan 0.000 0.464 218 P HA 0.350 nan 4.420 nan 0.000 0.274 218 P C -0.443 176.928 177.300 0.119 0.000 1.237 218 P CA -0.517 62.675 63.100 0.152 0.000 0.793 218 P CB 0.565 32.150 31.700 -0.192 0.000 0.977 219 R N 0.915 121.498 120.500 0.139 0.000 2.500 219 R HA 0.240 4.581 4.340 0.001 0.000 0.275 219 R C -0.026 176.303 176.300 0.049 0.000 1.051 219 R CA -0.601 55.553 56.100 0.090 0.000 1.088 219 R CB 0.341 30.698 30.300 0.095 0.000 1.063 219 R HN 0.462 nan 8.270 nan 0.000 0.511 220 D N 1.184 121.604 120.400 0.033 0.000 2.343 220 D HA 0.096 4.737 4.640 0.001 0.000 0.255 220 D C -0.448 175.863 176.300 0.017 0.000 1.187 220 D CA -0.186 53.823 54.000 0.016 0.000 0.875 220 D CB 0.524 41.331 40.800 0.012 0.000 1.136 220 D HN 0.319 nan 8.370 nan 0.000 0.469 221 C N 0.000 119.306 119.300 0.010 0.000 2.653 221 C HA 0.000 4.461 4.460 0.001 0.000 0.325 221 C CA 0.000 59.025 59.018 0.012 0.000 1.963 221 C CB 0.000 27.748 27.740 0.013 0.000 2.134 221 C HN 0.000 nan 8.230 nan 0.000 0.568