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 3cxd_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPKGSLKI ScAASGFTFN IYAMNWVRQA PGKGLEWVAR DATA SEQUENCE IRSQSNNYTT YYADSVKDRF TISRDDSQSM LYLQMNNLKT EDTAMYYcVR DATA SEQUENCE QMGDYWGQGT TLTVSSAVKT PPSVYPLAPG GGAISNSMVT LGcLVNGYFP DATA SEQUENCE EPVTVTWNAG SLGSGVHTFP AVLQSDLYTL SSSVTVPVST WPSEAVTcNV DATA SEQUENCE AHPASATSVD KAISPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.563 176.600 -0.062 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 V N 2.323 122.129 119.914 -0.179 0.000 2.529 2 V HA 0.075 4.216 4.120 0.035 0.000 0.292 2 V C -0.024 175.966 176.094 -0.173 0.000 1.028 2 V CA 0.719 62.861 62.300 -0.264 0.000 1.074 2 V CB 0.227 31.490 31.823 -0.932 0.000 0.958 2 V HN 0.466 nan 8.190 nan 0.000 0.481 3 Q N 5.310 125.099 119.800 -0.018 0.000 2.340 3 Q HA 0.736 5.097 4.340 0.035 0.000 0.276 3 Q C -1.905 174.134 176.000 0.065 0.000 1.048 3 Q CA -0.995 54.817 55.803 0.015 0.000 0.832 3 Q CB 2.462 31.207 28.738 0.012 0.000 1.373 3 Q HN 0.572 nan 8.270 nan 0.000 0.409 4 L N 1.758 123.018 121.223 0.061 0.000 2.406 4 L HA 0.561 4.922 4.340 0.035 0.000 0.270 4 L C -0.922 175.980 176.870 0.053 0.000 0.982 4 L CA -0.949 53.924 54.840 0.054 0.000 0.843 4 L CB 2.100 44.186 42.059 0.045 0.000 1.225 4 L HN 0.443 nan 8.230 nan 0.000 0.412 5 V N 2.165 122.097 119.914 0.031 0.000 2.328 5 V HA 0.318 4.459 4.120 0.035 0.000 0.278 5 V C 0.065 176.198 176.094 0.064 0.000 1.021 5 V CA -0.659 61.670 62.300 0.049 0.000 0.838 5 V CB 1.382 33.220 31.823 0.026 0.000 0.999 5 V HN 0.650 nan 8.190 nan 0.000 0.447 6 E N 2.851 123.121 120.200 0.117 0.000 2.349 6 E HA 0.648 5.019 4.350 0.035 0.000 0.265 6 E C 0.110 176.782 176.600 0.119 0.000 1.064 6 E CA -0.017 56.485 56.400 0.170 0.000 0.886 6 E CB 1.318 31.171 29.700 0.256 0.000 1.036 6 E HN 0.893 nan 8.360 nan 0.000 0.413 7 S N -0.171 115.599 115.700 0.116 0.000 2.588 7 S HA 0.717 5.208 4.470 0.035 0.000 0.269 7 S C 0.529 175.154 174.600 0.042 0.000 1.157 7 S CA -0.359 57.880 58.200 0.065 0.000 0.824 7 S CB 1.594 64.822 63.200 0.046 0.000 1.126 7 S HN 0.904 nan 8.310 nan 0.000 0.464 8 G N -0.091 108.715 108.800 0.010 0.000 2.238 8 G HA2 0.026 4.007 3.960 0.035 0.000 0.217 8 G HA3 0.026 4.007 3.960 0.035 0.000 0.217 8 G C 0.659 175.527 174.900 -0.053 0.000 0.996 8 G CA 0.045 45.132 45.100 -0.022 0.000 0.632 8 G HN 1.718 nan 8.290 nan 0.000 0.503 9 G N 0.604 109.376 108.800 -0.045 0.000 2.365 9 G HA2 0.643 4.624 3.960 0.035 0.000 0.249 9 G HA3 0.643 4.624 3.960 0.035 0.000 0.249 9 G C 0.506 175.384 174.900 -0.037 0.000 1.288 9 G CA 0.871 45.937 45.100 -0.056 0.000 0.887 9 G HN 1.440 nan 8.290 nan 0.000 0.524 10 G N 0.440 109.215 108.800 -0.041 0.000 2.815 10 G HA2 0.511 4.492 3.960 0.035 0.000 0.305 10 G HA3 0.511 4.492 3.960 0.035 0.000 0.305 10 G C -1.447 173.447 174.900 -0.009 0.000 1.277 10 G CA -0.861 44.226 45.100 -0.022 0.000 0.795 10 G HN 0.854 nan 8.290 nan 0.000 0.528 11 L N 0.843 122.074 121.223 0.013 0.000 2.290 11 L HA 0.698 5.059 4.340 0.035 0.000 0.284 11 L C -0.453 176.445 176.870 0.046 0.000 1.078 11 L CA -0.424 54.446 54.840 0.050 0.000 0.815 11 L CB 1.259 43.376 42.059 0.096 0.000 1.162 11 L HN 0.258 nan 8.230 nan 0.000 0.435 12 V N 4.565 124.509 119.914 0.050 0.000 2.588 12 V HA 0.378 4.519 4.120 0.035 0.000 0.304 12 V C -0.148 175.976 176.094 0.051 0.000 1.042 12 V CA -0.858 61.460 62.300 0.030 0.000 0.877 12 V CB 1.514 33.333 31.823 -0.007 0.000 0.996 12 V HN 0.776 nan 8.190 nan 0.000 0.425 13 Q N 5.275 125.098 119.800 0.039 0.000 2.330 13 Q HA 0.202 4.562 4.340 0.035 0.000 0.279 13 Q C -2.415 173.603 176.000 0.030 0.000 1.024 13 Q CA -0.699 55.125 55.803 0.036 0.000 0.900 13 Q CB 0.778 29.528 28.738 0.021 0.000 1.221 13 Q HN 0.466 nan 8.270 nan 0.000 0.396 14 P HA -0.105 nan 4.420 nan 0.000 0.266 14 P C -0.848 176.466 177.300 0.022 0.000 1.193 14 P CA 0.516 63.635 63.100 0.032 0.000 0.770 14 P CB 0.441 32.158 31.700 0.029 0.000 0.836 15 K N -1.206 119.209 120.400 0.025 0.000 3.472 15 K HA -0.152 4.189 4.320 0.035 0.000 0.315 15 K C 0.921 177.526 176.600 0.008 0.000 1.320 15 K CA 1.001 57.298 56.287 0.018 0.000 0.962 15 K CB -2.203 30.303 32.500 0.011 0.000 1.251 15 K HN 0.731 nan 8.250 nan 0.000 0.443 16 G N 0.270 109.073 108.800 0.005 0.000 2.543 16 G HA2 0.560 4.541 3.960 0.035 0.000 0.290 16 G HA3 0.560 4.541 3.960 0.035 0.000 0.290 16 G C -0.562 174.319 174.900 -0.032 0.000 1.310 16 G CA -0.325 44.768 45.100 -0.012 0.000 1.025 16 G HN 0.061 nan 8.290 nan 0.000 0.502 17 S N -1.006 114.661 115.700 -0.056 0.000 2.548 17 S HA 0.706 5.197 4.470 0.035 0.000 0.286 17 S C -1.037 173.488 174.600 -0.125 0.000 1.098 17 S CA -0.504 57.638 58.200 -0.096 0.000 0.930 17 S CB 1.692 64.841 63.200 -0.085 0.000 1.070 17 S HN 0.506 nan 8.310 nan 0.000 0.480 18 L N 1.950 123.058 121.223 -0.193 0.000 2.513 18 L HA 0.520 4.881 4.340 0.035 0.000 0.261 18 L C -1.345 175.361 176.870 -0.272 0.000 0.945 18 L CA -0.488 54.227 54.840 -0.209 0.000 0.848 18 L CB 2.152 44.079 42.059 -0.220 0.000 1.334 18 L HN 0.590 nan 8.230 nan 0.000 0.407 19 K N 5.555 125.829 120.400 -0.209 0.000 2.293 19 K HA 0.514 4.855 4.320 0.035 0.000 0.267 19 K C -0.611 175.886 176.600 -0.171 0.000 1.010 19 K CA -0.554 55.612 56.287 -0.200 0.000 0.875 19 K CB 1.032 33.452 32.500 -0.134 0.000 1.106 19 K HN 0.597 nan 8.250 nan 0.000 0.450 20 I N -0.212 120.200 120.570 -0.263 0.000 2.664 20 I HA 0.476 4.666 4.170 0.035 0.000 0.308 20 I C -0.417 175.708 176.117 0.014 0.000 0.984 20 I CA -0.594 60.584 61.300 -0.205 0.000 1.213 20 I CB 1.970 39.711 38.000 -0.432 0.000 1.379 20 I HN 0.306 nan 8.210 nan 0.000 0.501 21 S N 2.622 118.407 115.700 0.142 0.000 2.568 21 S HA 0.583 5.074 4.470 0.035 0.000 0.293 21 S C -1.283 173.472 174.600 0.259 0.000 1.089 21 S CA -0.592 57.727 58.200 0.199 0.000 0.945 21 S CB 1.834 65.112 63.200 0.131 0.000 1.077 21 S HN 0.846 nan 8.310 nan 0.000 0.485 22 c N 2.680 121.332 118.600 0.087 0.000 2.446 22 c HA 0.820 5.411 4.570 0.035 0.000 0.329 22 c C -0.126 173.868 174.090 -0.160 0.000 1.166 22 c CA -0.375 55.947 56.329 -0.013 0.000 1.341 22 c CB -0.697 41.721 42.510 -0.152 0.000 1.970 22 c HN 0.973 nan 8.230 nan 0.000 0.452 23 A N 4.611 127.359 122.820 -0.120 0.000 2.274 23 A HA 0.836 5.177 4.320 0.035 0.000 0.309 23 A C 0.071 177.560 177.584 -0.158 0.000 1.226 23 A CA 0.050 51.980 52.037 -0.178 0.000 0.853 23 A CB 0.683 19.611 19.000 -0.119 0.000 1.146 23 A HN 1.749 nan 8.150 nan 0.000 0.518 24 A N 2.296 124.956 122.820 -0.267 0.000 2.337 24 A HA 0.894 5.235 4.320 0.035 0.000 0.329 24 A C 0.109 177.531 177.584 -0.269 0.000 1.146 24 A CA 0.110 52.031 52.037 -0.193 0.000 0.800 24 A CB 0.974 19.878 19.000 -0.159 0.000 1.220 24 A HN 2.140 nan 8.150 nan 0.000 0.472 25 S N -0.239 115.355 115.700 -0.177 0.000 2.565 25 S HA 0.698 5.189 4.470 0.035 0.000 0.269 25 S C 0.281 174.842 174.600 -0.065 0.000 1.153 25 S CA 0.139 58.230 58.200 -0.181 0.000 0.835 25 S CB 0.987 64.121 63.200 -0.110 0.000 1.122 25 S HN 2.642 nan 8.310 nan 0.000 0.462 26 G N 0.248 109.012 108.800 -0.061 0.000 2.132 26 G HA2 0.016 3.996 3.960 0.035 0.000 0.234 26 G HA3 0.016 3.996 3.960 0.035 0.000 0.234 26 G C -0.239 174.757 174.900 0.160 0.000 0.989 26 G CA 0.570 45.690 45.100 0.034 0.000 0.676 26 G HN 2.122 nan 8.290 nan 0.000 0.522 27 F N -2.714 117.205 119.950 -0.051 0.000 2.744 27 F HA 0.640 5.188 4.527 0.035 0.000 0.311 27 F C -0.153 175.694 175.800 0.079 0.000 1.144 27 F CA -0.877 57.112 58.000 -0.018 0.000 0.938 27 F CB 0.321 39.236 39.000 -0.141 0.000 1.292 27 F HN 0.080 nan 8.300 nan 0.000 0.444 28 T N 3.231 117.933 114.554 0.247 0.000 2.840 28 T HA 0.065 4.435 4.350 0.035 0.000 0.276 28 T C 0.728 175.590 174.700 0.270 0.000 0.912 28 T CA 0.128 62.338 62.100 0.182 0.000 1.116 28 T CB -0.510 68.484 68.868 0.211 0.000 0.895 28 T HN 0.609 nan 8.240 nan 0.000 0.570 29 F N 4.127 123.947 119.950 -0.216 0.000 2.126 29 F HA -0.204 4.344 4.527 0.035 0.000 0.299 29 F C 2.042 177.930 175.800 0.146 0.000 1.096 29 F CA 1.673 59.593 58.000 -0.134 0.000 1.255 29 F CB -0.113 38.695 39.000 -0.320 0.000 0.997 29 F HN 0.553 nan 8.300 nan 0.000 0.479 30 N N 1.325 120.127 118.700 0.169 0.000 2.573 30 N HA -0.174 4.587 4.740 0.035 0.000 0.187 30 N C 1.372 176.886 175.510 0.006 0.000 1.107 30 N CA 1.637 54.743 53.050 0.094 0.000 0.918 30 N CB -1.201 37.374 38.487 0.147 0.000 0.966 30 N HN 0.673 nan 8.380 nan 0.000 0.448 31 I N -5.003 115.578 120.570 0.019 0.000 3.854 31 I HA 0.306 4.497 4.170 0.035 0.000 0.312 31 I C -0.351 175.661 176.117 -0.174 0.000 1.273 31 I CA -0.457 60.793 61.300 -0.083 0.000 1.298 31 I CB -0.039 37.893 38.000 -0.114 0.000 1.071 31 I HN -0.237 nan 8.210 nan 0.000 0.428 32 Y N 2.698 122.962 120.300 -0.059 0.000 2.310 32 Y HA 0.633 5.204 4.550 0.035 0.000 0.326 32 Y C 0.891 176.708 175.900 -0.138 0.000 1.151 32 Y CA -0.576 57.482 58.100 -0.071 0.000 1.195 32 Y CB 1.193 39.651 38.460 -0.005 0.000 1.210 32 Y HN 0.105 nan 8.280 nan 0.000 0.483 33 A N 4.972 127.829 122.820 0.062 0.000 2.407 33 A HA 0.582 4.922 4.320 0.035 0.000 0.248 33 A C -0.312 177.286 177.584 0.023 0.000 1.082 33 A CA -0.339 51.722 52.037 0.040 0.000 0.785 33 A CB 0.199 19.235 19.000 0.060 0.000 1.020 33 A HN 0.677 nan 8.150 nan 0.000 0.489 34 M N 1.257 120.856 119.600 -0.001 0.000 2.690 34 M HA 0.472 4.973 4.480 0.035 0.000 0.302 34 M C -1.045 175.240 176.300 -0.026 0.000 1.234 34 M CA -0.677 54.591 55.300 -0.052 0.000 0.853 34 M CB 1.944 34.493 32.600 -0.084 0.000 1.748 34 M HN 0.906 nan 8.290 nan 0.000 0.469 35 N N -0.712 117.907 118.700 -0.136 0.000 2.823 35 N HA 0.559 5.319 4.740 0.035 0.000 0.251 35 N C -2.243 173.086 175.510 -0.302 0.000 1.392 35 N CA -0.661 52.330 53.050 -0.099 0.000 0.864 35 N CB 0.820 39.387 38.487 0.133 0.000 1.481 35 N HN 0.602 nan 8.380 nan 0.000 0.508 36 W N 0.069 121.289 121.300 -0.133 0.000 2.573 36 W HA 0.741 5.421 4.660 0.034 0.000 0.326 36 W C -0.790 175.634 176.519 -0.157 0.000 1.049 36 W CA -0.635 56.664 57.345 -0.075 0.000 1.220 36 W CB 1.706 31.185 29.460 0.031 0.000 1.373 36 W HN 0.196 nan 8.180 nan 0.000 0.507 37 V N 3.735 123.787 119.914 0.231 0.000 2.735 37 V HA 0.619 4.760 4.120 0.035 0.000 0.310 37 V C -0.306 175.948 176.094 0.265 0.000 1.061 37 V CA -1.299 61.132 62.300 0.218 0.000 0.913 37 V CB 1.869 33.839 31.823 0.246 0.000 1.005 37 V HN 0.605 nan 8.190 nan 0.000 0.428 38 R N 2.619 123.178 120.500 0.097 0.000 2.892 38 R HA 0.845 5.206 4.340 0.035 0.000 0.265 38 R C -0.867 175.422 176.300 -0.017 0.000 1.025 38 R CA -0.912 55.076 56.100 -0.186 0.000 0.982 38 R CB 1.896 31.799 30.300 -0.663 0.000 1.185 38 R HN 0.623 nan 8.270 nan 0.000 0.484 39 Q N 1.499 121.237 119.800 -0.104 0.000 2.483 39 Q HA 0.416 4.777 4.340 0.035 0.000 0.245 39 Q C -1.354 174.624 176.000 -0.038 0.000 0.902 39 Q CA -0.535 55.277 55.803 0.015 0.000 0.767 39 Q CB 1.934 30.765 28.738 0.155 0.000 1.341 39 Q HN 0.896 nan 8.270 nan 0.000 0.453 40 A N 4.809 127.617 122.820 -0.019 0.000 2.520 40 A HA 0.349 4.689 4.320 0.035 0.000 0.235 40 A C -2.115 175.483 177.584 0.022 0.000 1.065 40 A CA -0.780 51.258 52.037 0.001 0.000 0.764 40 A CB -0.251 18.761 19.000 0.021 0.000 1.002 40 A HN 0.593 nan 8.150 nan 0.000 0.502 41 P HA 0.122 nan 4.420 nan 0.000 0.258 41 P C 0.963 178.289 177.300 0.044 0.000 1.187 41 P CA 1.622 64.745 63.100 0.039 0.000 0.767 41 P CB 0.342 32.073 31.700 0.052 0.000 0.770 42 G N 2.917 111.742 108.800 0.041 0.000 2.253 42 G HA2 -0.241 3.740 3.960 0.035 0.000 0.251 42 G HA3 -0.241 3.740 3.960 0.035 0.000 0.251 42 G C 0.395 175.317 174.900 0.037 0.000 0.998 42 G CA 0.094 45.218 45.100 0.040 0.000 0.621 42 G HN 0.537 nan 8.290 nan 0.000 0.524 43 K N 0.331 120.754 120.400 0.039 0.000 2.646 43 K HA 0.583 4.924 4.320 0.035 0.000 0.270 43 K C 1.181 177.807 176.600 0.044 0.000 1.026 43 K CA -0.230 56.080 56.287 0.039 0.000 1.043 43 K CB 0.522 33.045 32.500 0.039 0.000 1.383 43 K HN 0.247 nan 8.250 nan 0.000 0.513 44 G N 0.122 108.951 108.800 0.048 0.000 2.537 44 G HA2 0.425 4.405 3.960 0.035 0.000 0.297 44 G HA3 0.425 4.405 3.960 0.035 0.000 0.297 44 G C -0.635 174.315 174.900 0.085 0.000 1.310 44 G CA -0.830 44.304 45.100 0.056 0.000 1.027 44 G HN 0.307 nan 8.290 nan 0.000 0.505 45 L N 0.156 121.445 121.223 0.109 0.000 2.331 45 L HA 0.380 4.741 4.340 0.035 0.000 0.278 45 L C 0.418 177.399 176.870 0.186 0.000 1.106 45 L CA -0.140 54.808 54.840 0.179 0.000 0.824 45 L CB 1.183 43.377 42.059 0.225 0.000 1.142 45 L HN 0.553 nan 8.230 nan 0.000 0.443 46 E N 2.990 123.306 120.200 0.192 0.000 2.191 46 E HA 0.132 4.503 4.350 0.035 0.000 0.263 46 E C -1.444 175.313 176.600 0.262 0.000 0.881 46 E CA -0.837 55.682 56.400 0.199 0.000 0.757 46 E CB 1.160 30.933 29.700 0.122 0.000 1.147 46 E HN 0.521 nan 8.360 nan 0.000 0.414 47 W N 5.513 126.890 121.300 0.129 0.000 2.216 47 W HA 0.196 4.877 4.660 0.035 0.000 0.326 47 W C -0.362 176.245 176.519 0.146 0.000 1.319 47 W CA -0.028 57.397 57.345 0.133 0.000 1.213 47 W CB 0.989 30.507 29.460 0.096 0.000 1.171 47 W HN 0.399 nan 8.180 nan 0.000 0.557 48 V N 4.528 124.048 119.914 -0.656 0.000 2.996 48 V HA 0.479 4.620 4.120 0.035 0.000 0.235 48 V C 0.596 176.189 176.094 -0.835 0.000 1.205 48 V CA 0.712 62.737 62.300 -0.459 0.000 1.225 48 V CB -0.331 31.481 31.823 -0.018 0.000 0.995 48 V HN 0.697 nan 8.190 nan 0.000 0.484 49 A N 0.188 122.316 122.820 -1.153 0.000 2.604 49 A HA 0.845 5.186 4.320 0.035 0.000 0.295 49 A C -0.934 176.407 177.584 -0.406 0.000 1.067 49 A CA -0.576 51.010 52.037 -0.751 0.000 0.683 49 A CB 1.967 20.862 19.000 -0.174 0.000 1.281 49 A HN 0.224 nan 8.150 nan 0.000 0.407 50 R N 0.641 121.184 120.500 0.071 0.000 2.771 50 R HA 0.835 5.196 4.340 0.035 0.000 0.274 50 R C -2.095 174.348 176.300 0.238 0.000 0.987 50 R CA -0.583 55.725 56.100 0.346 0.000 0.908 50 R CB 1.646 32.354 30.300 0.679 0.000 1.213 50 R HN 0.899 nan 8.270 nan 0.000 0.468 51 I N 3.003 123.695 120.570 0.204 0.000 2.571 51 I HA 0.431 4.622 4.170 0.035 0.000 0.289 51 I C -0.672 175.555 176.117 0.183 0.000 1.115 51 I CA -0.798 60.597 61.300 0.158 0.000 1.045 51 I CB 1.738 39.812 38.000 0.124 0.000 1.238 51 I HN 0.687 nan 8.210 nan 0.000 0.424 52 R N 3.597 124.215 120.500 0.196 0.000 2.583 52 R HA 0.411 4.772 4.340 0.035 0.000 0.268 52 R C 0.285 176.658 176.300 0.121 0.000 1.101 52 R CA -0.390 55.801 56.100 0.151 0.000 1.180 52 R CB 1.093 31.479 30.300 0.144 0.000 1.128 52 R HN 0.754 nan 8.270 nan 0.000 0.568 53 S N 0.177 115.885 115.700 0.014 0.000 2.589 53 S HA -0.075 4.416 4.470 0.035 0.000 0.265 53 S C 1.125 175.546 174.600 -0.298 0.000 1.342 53 S CA -0.573 57.587 58.200 -0.067 0.000 1.005 53 S CB 1.242 64.384 63.200 -0.096 0.000 0.909 53 S HN 0.677 nan 8.310 nan 0.000 0.555 54 Q N 1.366 120.849 119.800 -0.528 0.000 2.112 54 Q HA -0.196 4.165 4.340 0.035 0.000 0.206 54 Q C 2.261 177.985 176.000 -0.461 0.000 0.987 54 Q CA 2.615 57.855 55.803 -0.939 0.000 0.858 54 Q CB -1.020 27.383 28.738 -0.558 0.000 0.905 54 Q HN 1.011 nan 8.270 nan 0.000 0.420 55 S N 0.171 115.720 115.700 -0.252 0.000 2.420 55 S HA -0.106 4.385 4.470 0.035 0.000 0.237 55 S C 1.120 175.641 174.600 -0.132 0.000 1.023 55 S CA 1.237 59.345 58.200 -0.154 0.000 0.991 55 S CB -0.207 62.928 63.200 -0.108 0.000 0.792 55 S HN 0.362 nan 8.310 nan 0.000 0.488 56 N N 1.901 120.515 118.700 -0.145 0.000 2.453 56 N HA 0.195 4.956 4.740 0.035 0.000 0.270 56 N C -0.626 174.830 175.510 -0.091 0.000 1.195 56 N CA -0.025 52.974 53.050 -0.085 0.000 0.902 56 N CB 0.217 38.683 38.487 -0.035 0.000 1.186 56 N HN 0.296 nan 8.380 nan 0.000 0.510 57 N N 0.425 119.029 118.700 -0.160 0.000 2.713 57 N HA -0.255 4.506 4.740 0.035 0.000 0.251 57 N C -0.441 175.075 175.510 0.009 0.000 1.117 57 N CA 0.871 53.857 53.050 -0.107 0.000 0.770 57 N CB -1.856 36.618 38.487 -0.022 0.000 1.137 57 N HN 0.579 nan 8.380 nan 0.000 0.566 58 Y N -2.895 117.411 120.300 0.011 0.000 4.490 58 Y HA -0.322 4.249 4.550 0.035 0.000 0.233 58 Y C 1.011 176.897 175.900 -0.023 0.000 1.101 58 Y CA 0.866 58.973 58.100 0.011 0.000 2.010 58 Y CB -2.094 36.383 38.460 0.030 0.000 1.622 58 Y HN 0.290 nan 8.280 nan 0.000 0.675 59 T N 1.631 116.222 114.554 0.061 0.000 2.905 59 T HA 0.283 4.654 4.350 0.035 0.000 0.299 59 T C 0.575 175.108 174.700 -0.277 0.000 1.024 59 T CA 0.636 62.677 62.100 -0.099 0.000 1.151 59 T CB 0.539 69.327 68.868 -0.133 0.000 0.987 59 T HN 0.420 nan 8.240 nan 0.000 0.535 60 T N 3.040 117.371 114.554 -0.372 0.000 2.918 60 T HA 0.683 5.054 4.350 0.035 0.000 0.286 60 T C -1.213 173.077 174.700 -0.683 0.000 1.026 60 T CA -0.824 61.028 62.100 -0.413 0.000 1.031 60 T CB 1.021 69.778 68.868 -0.185 0.000 1.046 60 T HN 0.655 nan 8.240 nan 0.000 0.479 61 Y N -0.315 119.887 120.300 -0.163 0.000 2.524 61 Y HA 0.670 5.241 4.550 0.035 0.000 0.347 61 Y C -0.924 174.879 175.900 -0.161 0.000 1.005 61 Y CA -1.252 56.874 58.100 0.044 0.000 1.025 61 Y CB 1.841 40.473 38.460 0.286 0.000 1.275 61 Y HN 0.706 nan 8.280 nan 0.000 0.460 62 Y N 0.059 120.639 120.300 0.467 0.000 2.638 62 Y HA 0.776 5.347 4.550 0.035 0.000 0.339 62 Y C -0.250 175.862 175.900 0.354 0.000 1.084 62 Y CA -1.694 56.543 58.100 0.229 0.000 1.068 62 Y CB 1.707 40.240 38.460 0.123 0.000 1.294 62 Y HN 0.686 nan 8.280 nan 0.000 0.480 63 A N 0.608 123.632 122.820 0.341 0.000 2.309 63 A HA 0.293 4.634 4.320 0.035 0.000 0.298 63 A C 0.514 178.206 177.584 0.180 0.000 1.165 63 A CA -0.473 51.754 52.037 0.317 0.000 0.821 63 A CB 0.181 19.314 19.000 0.221 0.000 1.102 63 A HN 0.882 nan 8.150 nan 0.000 0.500 64 D N 1.556 122.051 120.400 0.159 0.000 2.172 64 D HA -0.173 4.487 4.640 0.035 0.000 0.196 64 D C 2.014 178.323 176.300 0.015 0.000 0.999 64 D CA 2.287 56.337 54.000 0.084 0.000 0.856 64 D CB -0.126 40.721 40.800 0.078 0.000 0.934 64 D HN 0.665 nan 8.370 nan 0.000 0.453 65 S N -0.862 114.838 115.700 -0.001 0.000 2.660 65 S HA 0.086 4.577 4.470 0.035 0.000 0.223 65 S C 1.443 175.935 174.600 -0.180 0.000 0.963 65 S CA -0.091 58.073 58.200 -0.061 0.000 0.932 65 S CB 0.639 63.817 63.200 -0.036 0.000 0.775 65 S HN 0.074 nan 8.310 nan 0.000 0.531 66 V N -0.519 119.272 119.914 -0.205 0.000 3.359 66 V HA 0.278 4.419 4.120 0.035 0.000 0.270 66 V C 0.686 176.603 176.094 -0.294 0.000 1.583 66 V CA -0.247 61.786 62.300 -0.446 0.000 1.019 66 V CB 0.404 31.932 31.823 -0.492 0.000 0.831 66 V HN 0.289 nan 8.190 nan 0.000 0.426 67 K N 0.930 121.236 120.400 -0.157 0.000 2.440 67 K HA -0.013 4.328 4.320 0.035 0.000 0.270 67 K C 0.431 176.913 176.600 -0.197 0.000 0.980 67 K CA 0.814 56.978 56.287 -0.204 0.000 0.953 67 K CB 0.151 32.609 32.500 -0.071 0.000 0.925 67 K HN 0.256 nan 8.250 nan 0.000 0.497 68 D N 0.781 121.035 120.400 -0.243 0.000 2.911 68 D HA -0.215 4.446 4.640 0.035 0.000 0.227 68 D C 0.501 176.748 176.300 -0.089 0.000 1.164 68 D CA 1.323 55.236 54.000 -0.146 0.000 0.782 68 D CB -0.479 40.270 40.800 -0.084 0.000 1.094 68 D HN 0.659 nan 8.370 nan 0.000 0.425 69 R N -1.829 118.629 120.500 -0.071 0.000 2.880 69 R HA 0.202 4.563 4.340 0.035 0.000 0.156 69 R C -0.172 176.317 176.300 0.315 0.000 0.884 69 R CA -0.013 56.131 56.100 0.075 0.000 1.623 69 R CB 0.763 31.082 30.300 0.032 0.000 1.687 69 R HN 0.057 nan 8.270 nan 0.000 0.538 70 F N 0.767 120.633 119.950 -0.140 0.000 2.458 70 F HA 0.379 4.926 4.527 0.035 0.000 0.336 70 F C -0.029 175.730 175.800 -0.067 0.000 1.114 70 F CA -1.069 56.879 58.000 -0.087 0.000 0.987 70 F CB 2.302 41.289 39.000 -0.022 0.000 1.130 70 F HN -0.217 nan 8.300 nan 0.000 0.458 71 T N 5.410 120.054 114.554 0.150 0.000 2.809 71 T HA 0.415 4.785 4.350 0.035 0.000 0.284 71 T C -0.817 174.027 174.700 0.241 0.000 0.992 71 T CA -0.529 61.711 62.100 0.233 0.000 0.957 71 T CB 0.719 69.650 68.868 0.105 0.000 0.942 71 T HN 0.549 nan 8.240 nan 0.000 0.439 72 I N 5.518 126.308 120.570 0.368 0.000 2.441 72 I HA 0.574 4.765 4.170 0.035 0.000 0.287 72 I C 0.041 176.290 176.117 0.219 0.000 1.049 72 I CA 0.268 61.734 61.300 0.276 0.000 1.381 72 I CB 0.639 38.786 38.000 0.246 0.000 1.409 72 I HN 0.867 nan 8.210 nan 0.000 0.523 73 S N 7.254 123.103 115.700 0.247 0.000 2.651 73 S HA 0.764 5.255 4.470 0.035 0.000 0.279 73 S C -0.955 173.814 174.600 0.281 0.000 1.148 73 S CA -1.061 57.252 58.200 0.190 0.000 0.837 73 S CB 2.075 65.352 63.200 0.129 0.000 1.138 73 S HN 0.843 nan 8.310 nan 0.000 0.478 74 R N 0.246 120.860 120.500 0.188 0.000 2.584 74 R HA 0.562 4.923 4.340 0.035 0.000 0.276 74 R C -2.186 174.239 176.300 0.208 0.000 1.046 74 R CA -0.627 55.623 56.100 0.251 0.000 0.906 74 R CB 1.580 32.064 30.300 0.306 0.000 1.215 74 R HN 0.595 nan 8.270 nan 0.000 0.449 75 D N 2.134 122.686 120.400 0.253 0.000 2.454 75 D HA 0.131 4.792 4.640 0.035 0.000 0.225 75 D C -0.292 176.092 176.300 0.141 0.000 1.081 75 D CA -0.301 53.811 54.000 0.188 0.000 0.864 75 D CB 1.397 42.339 40.800 0.238 0.000 1.040 75 D HN 0.488 nan 8.370 nan 0.000 0.517 76 D N 1.245 121.783 120.400 0.230 0.000 2.219 76 D HA -0.094 4.567 4.640 0.035 0.000 0.205 76 D C 1.708 178.089 176.300 0.134 0.000 0.970 76 D CA 0.668 54.845 54.000 0.295 0.000 0.851 76 D CB 0.311 41.313 40.800 0.336 0.000 0.943 76 D HN 0.255 nan 8.370 nan 0.000 0.488 77 S N 0.040 115.793 115.700 0.087 0.000 2.423 77 S HA -0.083 4.408 4.470 0.035 0.000 0.231 77 S C 1.413 176.006 174.600 -0.013 0.000 1.014 77 S CA 0.861 59.085 58.200 0.040 0.000 0.965 77 S CB 0.056 63.282 63.200 0.042 0.000 0.785 77 S HN 0.356 nan 8.310 nan 0.000 0.495 78 Q N -0.124 119.646 119.800 -0.050 0.000 2.139 78 Q HA 0.300 4.661 4.340 0.035 0.000 0.219 78 Q C -0.305 175.538 176.000 -0.263 0.000 0.805 78 Q CA -0.169 55.569 55.803 -0.109 0.000 1.024 78 Q CB 0.778 29.484 28.738 -0.053 0.000 1.163 78 Q HN 0.252 nan 8.270 nan 0.000 0.485 79 S N 1.455 116.919 115.700 -0.392 0.000 3.477 79 S HA -0.163 4.328 4.470 0.035 0.000 0.371 79 S C -0.174 173.756 174.600 -1.118 0.000 0.965 79 S CA 0.803 58.439 58.200 -0.941 0.000 1.239 79 S CB -0.615 62.198 63.200 -0.645 0.000 0.918 79 S HN 0.394 nan 8.310 nan 0.000 0.498 80 M N 0.827 119.905 119.600 -0.869 0.000 2.383 80 M HA 0.583 5.084 4.480 0.035 0.000 0.325 80 M C -0.413 175.534 176.300 -0.587 0.000 1.092 80 M CA -0.724 54.161 55.300 -0.692 0.000 0.961 80 M CB 1.654 33.926 32.600 -0.548 0.000 1.672 80 M HN 0.329 nan 8.290 nan 0.000 0.438 81 L N 3.927 124.868 121.223 -0.470 0.000 2.322 81 L HA 0.635 4.996 4.340 0.035 0.000 0.281 81 L C -1.700 175.061 176.870 -0.182 0.000 1.014 81 L CA -0.129 54.630 54.840 -0.135 0.000 0.815 81 L CB 1.266 43.347 42.059 0.036 0.000 1.247 81 L HN 0.534 nan 8.230 nan 0.000 0.421 82 Y N 4.360 124.867 120.300 0.345 0.000 2.598 82 Y HA 0.689 5.259 4.550 0.035 0.000 0.340 82 Y C -0.664 175.394 175.900 0.264 0.000 1.038 82 Y CA -0.941 57.322 58.100 0.272 0.000 1.100 82 Y CB 1.835 40.349 38.460 0.091 0.000 1.281 82 Y HN 0.394 nan 8.280 nan 0.000 0.488 83 L N 2.309 123.558 121.223 0.043 0.000 2.504 83 L HA 0.325 4.686 4.340 0.035 0.000 0.265 83 L C -1.277 175.383 176.870 -0.351 0.000 0.975 83 L CA -0.695 53.952 54.840 -0.323 0.000 0.864 83 L CB 1.402 42.800 42.059 -1.100 0.000 1.212 83 L HN 0.591 nan 8.230 nan 0.000 0.416 84 Q N 4.761 124.427 119.800 -0.224 0.000 2.288 84 Q HA 0.418 4.779 4.340 0.035 0.000 0.258 84 Q C -0.903 174.837 176.000 -0.434 0.000 0.957 84 Q CA 0.289 55.935 55.803 -0.262 0.000 0.919 84 Q CB 1.728 30.381 28.738 -0.142 0.000 1.185 84 Q HN 0.602 nan 8.270 nan 0.000 0.408 85 M N 3.576 122.846 119.600 -0.550 0.000 2.134 85 M HA 0.379 4.880 4.480 0.035 0.000 0.310 85 M C -0.648 175.451 176.300 -0.334 0.000 0.966 85 M CA -0.631 54.189 55.300 -0.801 0.000 0.922 85 M CB 1.378 33.226 32.600 -1.253 0.000 1.537 85 M HN 0.299 nan 8.290 nan 0.000 0.424 86 N N 1.715 120.348 118.700 -0.112 0.000 2.362 86 N HA 0.332 5.092 4.740 0.035 0.000 0.299 86 N C -0.288 175.262 175.510 0.067 0.000 1.170 86 N CA -0.554 52.482 53.050 -0.023 0.000 0.825 86 N CB 1.211 39.688 38.487 -0.017 0.000 1.299 86 N HN 0.678 nan 8.380 nan 0.000 0.502 87 N N 0.260 118.982 118.700 0.036 0.000 2.688 87 N HA -0.197 4.564 4.740 0.035 0.000 0.258 87 N C -1.246 174.318 175.510 0.091 0.000 1.016 87 N CA 0.273 53.352 53.050 0.049 0.000 0.747 87 N CB -1.254 37.257 38.487 0.040 0.000 0.895 87 N HN 0.515 nan 8.380 nan 0.000 0.543 88 L N 0.475 121.749 121.223 0.086 0.000 2.416 88 L HA 0.156 4.517 4.340 0.035 0.000 0.272 88 L C 1.191 178.116 176.870 0.091 0.000 1.161 88 L CA 0.310 55.224 54.840 0.123 0.000 0.845 88 L CB 0.512 42.615 42.059 0.074 0.000 1.119 88 L HN 0.204 nan 8.230 nan 0.000 0.464 89 K N 1.033 121.494 120.400 0.101 0.000 2.258 89 K HA 0.368 4.709 4.320 0.035 0.000 0.236 89 K C 0.898 177.546 176.600 0.081 0.000 1.008 89 K CA -0.823 55.506 56.287 0.070 0.000 0.869 89 K CB 1.537 34.065 32.500 0.048 0.000 1.171 89 K HN 0.437 nan 8.250 nan 0.000 0.447 90 T N 1.654 116.247 114.554 0.065 0.000 2.653 90 T HA -0.183 4.188 4.350 0.035 0.000 0.268 90 T C 1.399 176.146 174.700 0.080 0.000 1.035 90 T CA 1.860 64.003 62.100 0.071 0.000 1.154 90 T CB -0.199 68.700 68.868 0.053 0.000 0.862 90 T HN 0.705 nan 8.240 nan 0.000 0.441 91 E N 1.283 121.522 120.200 0.066 0.000 2.515 91 E HA -0.133 4.238 4.350 0.035 0.000 0.201 91 E C 0.658 177.308 176.600 0.085 0.000 1.071 91 E CA 0.812 57.249 56.400 0.062 0.000 0.880 91 E CB -0.218 29.506 29.700 0.039 0.000 0.828 91 E HN 0.450 nan 8.360 nan 0.000 0.540 92 D N 1.344 121.820 120.400 0.127 0.000 2.339 92 D HA 0.014 4.675 4.640 0.035 0.000 0.217 92 D C -0.134 176.327 176.300 0.268 0.000 1.050 92 D CA 0.299 54.434 54.000 0.225 0.000 0.856 92 D CB 0.157 41.140 40.800 0.305 0.000 0.922 92 D HN 0.022 nan 8.370 nan 0.000 0.518 93 T N 1.568 116.227 114.554 0.175 0.000 2.784 93 T HA 0.443 4.814 4.350 0.035 0.000 0.291 93 T C 0.214 174.985 174.700 0.119 0.000 0.942 93 T CA 0.042 62.238 62.100 0.160 0.000 1.161 93 T CB 0.660 69.602 68.868 0.124 0.000 0.885 93 T HN 0.128 nan 8.240 nan 0.000 0.534 94 A N 3.948 126.848 122.820 0.133 0.000 2.540 94 A HA 0.694 5.035 4.320 0.035 0.000 0.291 94 A C -1.050 176.506 177.584 -0.047 0.000 1.083 94 A CA -1.030 50.983 52.037 -0.040 0.000 0.650 94 A CB 1.028 19.866 19.000 -0.269 0.000 1.292 94 A HN 0.669 nan 8.150 nan 0.000 0.435 95 M N 1.107 120.602 119.600 -0.174 0.000 2.146 95 M HA 0.581 5.082 4.480 0.035 0.000 0.352 95 M C -1.808 174.235 176.300 -0.428 0.000 1.343 95 M CA 0.203 55.355 55.300 -0.246 0.000 1.115 95 M CB -0.339 32.056 32.600 -0.342 0.000 1.657 95 M HN 0.453 nan 8.290 nan 0.000 0.471 96 Y N 5.158 125.336 120.300 -0.202 0.000 2.335 96 Y HA 0.392 4.963 4.550 0.035 0.000 0.339 96 Y C -1.173 174.788 175.900 0.102 0.000 0.987 96 Y CA -0.012 58.078 58.100 -0.016 0.000 1.140 96 Y CB 0.670 39.121 38.460 -0.016 0.000 1.173 96 Y HN 0.559 nan 8.280 nan 0.000 0.486 97 Y N 1.780 122.371 120.300 0.485 0.000 2.360 97 Y HA 0.367 4.938 4.550 0.034 0.000 0.337 97 Y C -0.018 175.964 175.900 0.138 0.000 1.039 97 Y CA -0.981 57.329 58.100 0.350 0.000 1.109 97 Y CB 1.360 40.050 38.460 0.382 0.000 1.201 97 Y HN 0.555 nan 8.280 nan 0.000 0.458 98 c N 5.628 124.251 118.600 0.039 0.000 2.281 98 c HA 0.704 5.294 4.570 0.035 0.000 0.336 98 c C -0.390 173.483 174.090 -0.362 0.000 1.217 98 c CA -0.415 55.600 56.329 -0.524 0.000 1.730 98 c CB -1.684 40.520 42.510 -0.511 0.000 2.338 98 c HN 0.601 nan 8.230 nan 0.000 0.521 99 V N 7.773 127.383 119.914 -0.508 0.000 2.555 99 V HA 0.587 4.728 4.120 0.035 0.000 0.302 99 V C 0.177 176.035 176.094 -0.393 0.000 1.038 99 V CA -0.687 61.236 62.300 -0.628 0.000 0.887 99 V CB 1.506 32.748 31.823 -0.967 0.000 0.991 99 V HN 0.803 nan 8.190 nan 0.000 0.434 100 R N 2.988 123.296 120.500 -0.320 0.000 2.428 100 R HA 0.332 4.693 4.340 0.035 0.000 0.294 100 R C 0.677 176.883 176.300 -0.157 0.000 1.000 100 R CA -0.039 55.922 56.100 -0.233 0.000 0.960 100 R CB 1.180 31.274 30.300 -0.344 0.000 1.076 100 R HN 0.940 nan 8.270 nan 0.000 0.475 101 Q N 1.686 121.453 119.800 -0.054 0.000 2.286 101 Q HA -0.346 4.015 4.340 0.035 0.000 0.417 101 Q C 0.696 176.690 176.000 -0.010 0.000 0.587 101 Q CA 3.036 58.864 55.803 0.042 0.000 0.976 101 Q CB -0.945 27.870 28.738 0.128 0.000 2.322 101 Q HN 0.741 nan 8.270 nan 0.000 0.927 102 M N -1.351 118.238 119.600 -0.017 0.000 2.331 102 M HA 0.264 4.765 4.480 0.035 0.000 0.266 102 M C 0.682 176.972 176.300 -0.016 0.000 1.055 102 M CA 1.321 56.606 55.300 -0.025 0.000 1.048 102 M CB 1.278 33.864 32.600 -0.025 0.000 1.460 102 M HN 0.662 nan 8.290 nan 0.000 0.519 103 G N -0.314 108.465 108.800 -0.035 0.000 3.268 103 G HA2 -0.146 3.835 3.960 0.035 0.000 0.220 103 G HA3 -0.146 3.835 3.960 0.035 0.000 0.220 103 G C 0.144 175.119 174.900 0.126 0.000 0.942 103 G CA 0.244 45.368 45.100 0.040 0.000 0.918 103 G HN 0.488 nan 8.290 nan 0.000 0.658 104 D N -0.076 120.299 120.400 -0.043 0.000 2.219 104 D HA 0.077 4.738 4.640 0.035 0.000 0.205 104 D C 0.412 176.430 176.300 -0.470 0.000 0.970 104 D CA 0.991 54.853 54.000 -0.230 0.000 0.851 104 D CB -0.095 40.544 40.800 -0.269 0.000 0.943 104 D HN 0.473 nan 8.370 nan 0.000 0.488 105 Y N -1.698 118.600 120.300 -0.003 0.000 2.421 105 Y HA 0.443 5.014 4.550 0.035 0.000 0.339 105 Y C -1.072 174.841 175.900 0.022 0.000 0.996 105 Y CA -1.309 56.808 58.100 0.028 0.000 1.046 105 Y CB 1.518 39.895 38.460 -0.140 0.000 1.226 105 Y HN -0.228 nan 8.280 nan 0.000 0.445 106 W N 1.370 122.682 121.300 0.021 0.000 2.736 106 W HA 0.694 5.375 4.660 0.035 0.000 0.335 106 W C 0.315 176.840 176.519 0.010 0.000 1.059 106 W CA -1.229 56.091 57.345 -0.041 0.000 1.226 106 W CB 1.702 31.050 29.460 -0.187 0.000 1.416 106 W HN 0.682 nan 8.180 nan 0.000 0.505 107 G N 1.700 110.646 108.800 0.243 0.000 2.599 107 G HA2 0.225 4.206 3.960 0.035 0.000 0.264 107 G HA3 0.225 4.206 3.960 0.035 0.000 0.264 107 G C 0.768 175.876 174.900 0.346 0.000 1.200 107 G CA -0.350 44.893 45.100 0.239 0.000 0.896 107 G HN 0.513 nan 8.290 nan 0.000 0.536 108 Q N -0.023 119.945 119.800 0.280 0.000 2.297 108 Q HA 0.187 4.548 4.340 0.035 0.000 0.204 108 Q C 0.932 177.182 176.000 0.417 0.000 0.962 108 Q CA 1.186 57.169 55.803 0.300 0.000 0.879 108 Q CB -0.588 28.255 28.738 0.176 0.000 0.947 108 Q HN 1.913 nan 8.270 nan 0.000 0.462 109 G N 0.765 109.782 108.800 0.362 0.000 2.675 109 G HA2 -0.108 3.873 3.960 0.035 0.000 0.686 109 G HA3 -0.108 3.873 3.960 0.035 0.000 0.686 109 G C -0.573 174.398 174.900 0.117 0.000 1.215 109 G CA -0.308 44.914 45.100 0.203 0.000 0.777 109 G HN 0.541 nan 8.290 nan 0.000 0.638 110 T N -0.579 114.040 114.554 0.108 0.000 2.856 110 T HA 0.723 5.094 4.350 0.035 0.000 0.283 110 T C 0.254 174.988 174.700 0.056 0.000 1.008 110 T CA -0.253 61.891 62.100 0.073 0.000 0.997 110 T CB 1.948 70.860 68.868 0.073 0.000 0.992 110 T HN 0.862 nan 8.240 nan 0.000 0.454 111 T N 3.384 117.954 114.554 0.026 0.000 2.851 111 T HA 0.421 4.792 4.350 0.035 0.000 0.298 111 T C -0.364 174.365 174.700 0.049 0.000 0.977 111 T CA -0.493 61.625 62.100 0.030 0.000 1.126 111 T CB 0.388 69.250 68.868 -0.010 0.000 0.916 111 T HN 0.521 nan 8.240 nan 0.000 0.529 112 L N 4.036 125.328 121.223 0.116 0.000 2.325 112 L HA 0.536 4.897 4.340 0.035 0.000 0.281 112 L C -0.355 176.573 176.870 0.095 0.000 1.004 112 L CA -0.105 54.785 54.840 0.083 0.000 0.823 112 L CB 1.537 43.642 42.059 0.078 0.000 1.236 112 L HN 0.598 nan 8.230 nan 0.000 0.415 113 T N 4.695 119.284 114.554 0.058 0.000 2.791 113 T HA 0.486 4.857 4.350 0.035 0.000 0.288 113 T C -0.487 174.275 174.700 0.105 0.000 0.999 113 T CA -0.402 61.746 62.100 0.081 0.000 0.952 113 T CB 1.215 70.104 68.868 0.035 0.000 0.938 113 T HN 0.314 nan 8.240 nan 0.000 0.444 114 V N 3.401 123.389 119.914 0.124 0.000 2.288 114 V HA 0.627 4.768 4.120 0.035 0.000 0.266 114 V C 0.213 176.389 176.094 0.137 0.000 1.048 114 V CA -0.298 62.071 62.300 0.115 0.000 0.842 114 V CB 0.597 32.482 31.823 0.103 0.000 1.064 114 V HN 0.911 nan 8.190 nan 0.000 0.472 115 S N 2.510 118.307 115.700 0.161 0.000 2.579 115 S HA 0.501 4.992 4.470 0.035 0.000 0.272 115 S C 0.664 175.320 174.600 0.092 0.000 1.141 115 S CA 0.119 58.413 58.200 0.157 0.000 0.843 115 S CB 2.285 65.686 63.200 0.334 0.000 1.122 115 S HN 0.812 nan 8.310 nan 0.000 0.468 116 S N 1.510 117.216 115.700 0.010 0.000 2.557 116 S HA 0.514 5.005 4.470 0.035 0.000 0.223 116 S C 0.646 175.192 174.600 -0.091 0.000 0.969 116 S CA 0.071 58.259 58.200 -0.020 0.000 0.927 116 S CB 0.021 63.206 63.200 -0.025 0.000 0.806 116 S HN 0.964 nan 8.310 nan 0.000 0.489 117 A N 1.595 124.286 122.820 -0.214 0.000 2.386 117 A HA 0.613 4.954 4.320 0.035 0.000 0.248 117 A C 0.247 177.685 177.584 -0.245 0.000 1.082 117 A CA -0.441 51.328 52.037 -0.446 0.000 0.789 117 A CB 0.257 18.558 19.000 -1.165 0.000 1.025 117 A HN 0.421 nan 8.150 nan 0.000 0.490 118 V N 1.885 121.694 119.914 -0.176 0.000 2.644 118 V HA 0.211 4.352 4.120 0.035 0.000 0.295 118 V C 0.452 176.643 176.094 0.163 0.000 1.053 118 V CA -0.863 61.444 62.300 0.011 0.000 0.987 118 V CB 1.181 32.999 31.823 -0.009 0.000 1.006 118 V HN 0.859 nan 8.190 nan 0.000 0.472 119 K N 2.217 122.746 120.400 0.214 0.000 2.412 119 K HA 0.419 4.759 4.320 0.035 0.000 0.281 119 K C -0.360 176.321 176.600 0.136 0.000 1.027 119 K CA 0.127 56.560 56.287 0.244 0.000 0.989 119 K CB 0.480 33.081 32.500 0.167 0.000 0.935 119 K HN 0.816 nan 8.250 nan 0.000 0.475 120 T N 4.467 119.105 114.554 0.139 0.000 2.971 120 T HA 0.284 4.655 4.350 0.035 0.000 0.304 120 T C -2.630 172.033 174.700 -0.062 0.000 1.038 120 T CA -1.589 60.545 62.100 0.057 0.000 1.007 120 T CB 1.864 70.799 68.868 0.111 0.000 1.055 120 T HN 0.395 nan 8.240 nan 0.000 0.451 121 P HA 0.275 nan 4.420 nan 0.000 0.271 121 P C -2.722 174.546 177.300 -0.054 0.000 1.218 121 P CA -1.425 61.548 63.100 -0.213 0.000 0.780 121 P CB -0.246 31.373 31.700 -0.134 0.000 0.901 122 P HA 0.157 nan 4.420 nan 0.000 0.281 122 P C -0.595 176.667 177.300 -0.064 0.000 1.249 122 P CA -0.311 62.814 63.100 0.043 0.000 0.810 122 P CB 0.645 32.331 31.700 -0.023 0.000 1.008 123 S N 0.865 116.503 115.700 -0.103 0.000 2.430 123 S HA 0.302 4.793 4.470 0.035 0.000 0.289 123 S C 0.156 174.408 174.600 -0.581 0.000 1.143 123 S CA -0.567 57.444 58.200 -0.315 0.000 1.067 123 S CB 0.275 63.303 63.200 -0.287 0.000 0.964 123 S HN 0.185 nan 8.310 nan 0.000 0.485 124 V N 5.124 124.729 119.914 -0.515 0.000 2.394 124 V HA 0.410 4.551 4.120 0.035 0.000 0.282 124 V C -0.897 174.923 176.094 -0.456 0.000 1.031 124 V CA -0.533 61.516 62.300 -0.418 0.000 0.881 124 V CB 0.153 31.850 31.823 -0.210 0.000 0.982 124 V HN 0.812 nan 8.190 nan 0.000 0.451 125 Y N 5.756 126.071 120.300 0.025 0.000 2.446 125 Y HA 0.558 5.130 4.550 0.035 0.000 0.345 125 Y C -2.252 173.673 175.900 0.043 0.000 0.984 125 Y CA -2.913 55.208 58.100 0.035 0.000 1.058 125 Y CB 2.442 40.928 38.460 0.043 0.000 1.220 125 Y HN 0.429 nan 8.280 nan 0.000 0.455 126 P HA 0.195 nan 4.420 nan 0.000 0.282 126 P C -1.192 176.209 177.300 0.168 0.000 1.249 126 P CA -0.401 62.802 63.100 0.172 0.000 0.806 126 P CB 1.595 33.390 31.700 0.158 0.000 0.984 127 L N 2.270 123.589 121.223 0.160 0.000 2.318 127 L HA 0.627 4.988 4.340 0.035 0.000 0.277 127 L C 0.190 177.102 176.870 0.070 0.000 1.008 127 L CA -0.574 54.334 54.840 0.113 0.000 0.846 127 L CB 0.481 42.608 42.059 0.113 0.000 1.220 127 L HN 0.469 nan 8.230 nan 0.000 0.423 128 A N 4.723 127.583 122.820 0.066 0.000 2.374 128 A HA 0.975 5.316 4.320 0.035 0.000 0.317 128 A C -2.436 175.175 177.584 0.045 0.000 1.094 128 A CA -1.237 50.832 52.037 0.052 0.000 0.765 128 A CB 0.541 19.635 19.000 0.156 0.000 1.268 128 A HN 0.547 nan 8.150 nan 0.000 0.438 129 P HA 0.493 nan 4.420 nan 0.000 0.270 129 P C 0.238 177.579 177.300 0.068 0.000 1.223 129 P CA 0.106 63.227 63.100 0.036 0.000 0.785 129 P CB 0.867 32.587 31.700 0.034 0.000 0.923 130 G N -1.589 107.240 108.800 0.048 0.000 2.733 130 G HA2 0.551 4.532 3.960 0.035 0.000 0.288 130 G HA3 0.551 4.532 3.960 0.035 0.000 0.288 130 G C 0.167 175.090 174.900 0.037 0.000 1.373 130 G CA -0.044 45.084 45.100 0.046 0.000 0.895 130 G HN 0.778 nan 8.290 nan 0.000 0.479 131 G N -0.613 108.206 108.800 0.033 0.000 3.729 131 G HA2 0.353 4.334 3.960 0.035 0.000 0.327 131 G HA3 0.353 4.334 3.960 0.035 0.000 0.327 131 G C 1.203 176.122 174.900 0.031 0.000 1.293 131 G CA 1.708 46.824 45.100 0.027 0.000 1.011 131 G HN 2.743 nan 8.290 nan 0.000 0.673 132 G N -2.146 106.672 108.800 0.030 0.000 2.398 132 G HA2 0.574 4.555 3.960 0.035 0.000 0.251 132 G HA3 0.574 4.555 3.960 0.035 0.000 0.251 132 G C 0.591 175.507 174.900 0.027 0.000 1.277 132 G CA 1.694 46.814 45.100 0.033 0.000 0.927 132 G HN 2.708 nan 8.290 nan 0.000 0.477 133 A N -1.038 121.797 122.820 0.026 0.000 2.429 133 A HA -0.059 4.282 4.320 0.035 0.000 0.290 133 A C 0.326 177.923 177.584 0.022 0.000 1.439 133 A CA 1.080 53.130 52.037 0.021 0.000 0.731 133 A CB -1.773 17.237 19.000 0.016 0.000 1.138 133 A HN 2.220 nan 8.150 nan 0.000 0.384 134 I N 1.321 121.907 120.570 0.028 0.000 2.496 134 I HA 0.395 4.586 4.170 0.035 0.000 0.285 134 I C 1.138 177.268 176.117 0.022 0.000 1.080 134 I CA 0.777 62.094 61.300 0.028 0.000 1.404 134 I CB 1.058 39.084 38.000 0.043 0.000 1.403 134 I HN 0.859 nan 8.210 nan 0.000 0.539 135 S N 4.236 119.945 115.700 0.016 0.000 2.664 135 S HA 0.368 4.859 4.470 0.035 0.000 0.245 135 S C -0.118 174.489 174.600 0.011 0.000 1.019 135 S CA -0.659 57.549 58.200 0.013 0.000 0.996 135 S CB -0.455 62.751 63.200 0.010 0.000 0.878 135 S HN 0.788 nan 8.310 nan 0.000 0.493 136 N N -0.112 118.595 118.700 0.012 0.000 2.308 136 N HA 0.351 5.111 4.740 0.035 0.000 0.283 136 N C 0.530 176.048 175.510 0.014 0.000 1.105 136 N CA -0.124 52.932 53.050 0.009 0.000 0.840 136 N CB 1.925 40.413 38.487 0.003 0.000 1.633 136 N HN -0.020 nan 8.380 nan 0.000 0.476 137 S N 2.324 118.031 115.700 0.012 0.000 2.402 137 S HA 0.059 4.550 4.470 0.035 0.000 0.229 137 S C 0.557 175.167 174.600 0.016 0.000 1.021 137 S CA 0.820 59.030 58.200 0.017 0.000 0.974 137 S CB 0.018 63.226 63.200 0.013 0.000 0.800 137 S HN 0.511 nan 8.310 nan 0.000 0.484 138 M N 2.424 122.024 119.600 0.000 0.000 2.144 138 M HA 0.399 4.900 4.480 0.035 0.000 0.356 138 M C -0.511 175.769 176.300 -0.033 0.000 1.217 138 M CA -0.317 54.972 55.300 -0.018 0.000 1.087 138 M CB 0.912 33.493 32.600 -0.031 0.000 1.609 138 M HN 0.032 nan 8.290 nan 0.000 0.467 139 V N 4.878 124.758 119.914 -0.056 0.000 2.370 139 V HA 0.440 4.581 4.120 0.035 0.000 0.279 139 V C 0.144 176.113 176.094 -0.208 0.000 1.029 139 V CA -0.339 61.895 62.300 -0.112 0.000 0.870 139 V CB 1.609 33.373 31.823 -0.099 0.000 0.984 139 V HN 0.995 nan 8.190 nan 0.000 0.451 140 T N 6.832 121.279 114.554 -0.180 0.000 2.817 140 T HA 0.649 5.019 4.350 0.035 0.000 0.293 140 T C -0.561 173.982 174.700 -0.261 0.000 0.964 140 T CA -0.383 61.599 62.100 -0.198 0.000 1.085 140 T CB 0.633 69.445 68.868 -0.094 0.000 0.921 140 T HN 0.552 nan 8.240 nan 0.000 0.502 141 L N 2.870 123.889 121.223 -0.339 0.000 2.301 141 L HA 0.907 5.268 4.340 0.035 0.000 0.264 141 L C 0.712 177.489 176.870 -0.155 0.000 1.016 141 L CA -1.067 53.589 54.840 -0.306 0.000 0.821 141 L CB 2.368 44.149 42.059 -0.464 0.000 1.346 141 L HN 0.974 nan 8.230 nan 0.000 0.429 142 G N -0.652 108.204 108.800 0.094 0.000 2.727 142 G HA2 0.617 4.598 3.960 0.035 0.000 0.289 142 G HA3 0.617 4.598 3.960 0.035 0.000 0.289 142 G C -2.116 173.055 174.900 0.451 0.000 1.418 142 G CA -0.351 44.948 45.100 0.332 0.000 0.818 142 G HN 0.572 nan 8.290 nan 0.000 0.486 143 c N -0.051 118.778 118.600 0.381 0.000 2.481 143 c HA 0.598 5.189 4.570 0.035 0.000 0.324 143 c C -0.437 173.741 174.090 0.146 0.000 1.170 143 c CA -0.616 55.816 56.329 0.171 0.000 1.361 143 c CB 0.512 42.985 42.510 -0.062 0.000 1.977 143 c HN 0.767 nan 8.230 nan 0.000 0.459 144 L N 5.292 126.605 121.223 0.149 0.000 2.276 144 L HA 0.716 5.076 4.340 0.035 0.000 0.286 144 L C -0.550 176.365 176.870 0.074 0.000 1.061 144 L CA 0.324 55.259 54.840 0.159 0.000 0.807 144 L CB 1.100 43.309 42.059 0.250 0.000 1.177 144 L HN 0.492 nan 8.230 nan 0.000 0.429 145 V N 5.535 125.497 119.914 0.080 0.000 2.334 145 V HA 0.480 4.621 4.120 0.035 0.000 0.281 145 V C -0.253 175.942 176.094 0.169 0.000 1.016 145 V CA -0.618 61.701 62.300 0.033 0.000 0.832 145 V CB 1.038 32.852 31.823 -0.015 0.000 0.999 145 V HN 0.800 nan 8.190 nan 0.000 0.439 146 N N 3.198 121.960 118.700 0.104 0.000 2.362 146 N HA 0.578 5.338 4.740 0.035 0.000 0.298 146 N C 0.319 175.958 175.510 0.214 0.000 1.048 146 N CA 0.603 53.767 53.050 0.188 0.000 0.858 146 N CB 1.913 40.537 38.487 0.229 0.000 1.218 146 N HN 0.988 nan 8.380 nan 0.000 0.488 147 G N 2.863 111.795 108.800 0.220 0.000 2.392 147 G HA2 -0.202 3.779 3.960 0.035 0.000 0.256 147 G HA3 -0.202 3.779 3.960 0.035 0.000 0.256 147 G C -0.841 174.224 174.900 0.274 0.000 0.920 147 G CA 0.863 46.067 45.100 0.173 0.000 1.316 147 G HN 0.763 nan 8.290 nan 0.000 0.416 148 Y N -0.491 119.936 120.300 0.212 0.000 2.588 148 Y HA 0.869 5.439 4.550 0.034 0.000 0.343 148 Y C -0.889 175.294 175.900 0.472 0.000 1.065 148 Y CA -2.818 55.451 58.100 0.282 0.000 1.038 148 Y CB 1.508 40.162 38.460 0.322 0.000 1.297 148 Y HN 0.600 nan 8.280 nan 0.000 0.467 149 F N 3.305 123.492 119.950 0.394 0.000 2.650 149 F HA 0.719 5.266 4.527 0.034 0.000 0.310 149 F C -2.927 173.110 175.800 0.396 0.000 1.112 149 F CA -2.000 56.203 58.000 0.338 0.000 0.986 149 F CB 2.579 41.667 39.000 0.147 0.000 1.285 149 F HN 0.442 nan 8.300 nan 0.000 0.440 150 P HA 0.280 nan 4.420 nan 0.000 0.325 150 P C -1.018 176.121 177.300 -0.270 0.000 1.298 150 P CA -0.284 62.326 63.100 -0.816 0.000 0.771 150 P CB 0.988 32.146 31.700 -0.904 0.000 1.389 151 E N 0.021 119.966 120.200 -0.425 0.000 2.392 151 E HA 0.276 4.647 4.350 0.035 0.000 0.259 151 E C -1.783 174.663 176.600 -0.256 0.000 1.108 151 E CA -0.893 55.286 56.400 -0.367 0.000 0.916 151 E CB -0.412 28.988 29.700 -0.500 0.000 0.989 151 E HN 0.406 nan 8.360 nan 0.000 0.432 152 P HA 0.342 nan 4.420 nan 0.000 0.288 152 P C -0.822 176.281 177.300 -0.327 0.000 1.297 152 P CA -0.653 62.309 63.100 -0.230 0.000 0.864 152 P CB 1.059 32.660 31.700 -0.165 0.000 1.237 153 V N -4.043 115.690 119.914 -0.302 0.000 3.046 153 V HA 0.834 4.975 4.120 0.035 0.000 0.316 153 V C -0.586 175.377 176.094 -0.218 0.000 1.104 153 V CA -0.566 61.512 62.300 -0.370 0.000 1.006 153 V CB 1.524 33.008 31.823 -0.565 0.000 1.058 153 V HN 0.513 nan 8.190 nan 0.000 0.440 154 T N 1.837 116.275 114.554 -0.194 0.000 2.864 154 T HA 0.582 4.953 4.350 0.035 0.000 0.299 154 T C -0.662 173.954 174.700 -0.139 0.000 1.011 154 T CA -0.268 61.753 62.100 -0.132 0.000 0.975 154 T CB 1.162 69.966 68.868 -0.107 0.000 0.962 154 T HN 0.693 nan 8.240 nan 0.000 0.448 155 V N 4.784 124.626 119.914 -0.119 0.000 2.347 155 V HA 0.650 4.791 4.120 0.035 0.000 0.280 155 V C 0.587 176.604 176.094 -0.128 0.000 1.021 155 V CA -0.681 61.522 62.300 -0.162 0.000 0.847 155 V CB 1.236 32.976 31.823 -0.139 0.000 0.990 155 V HN 1.049 nan 8.190 nan 0.000 0.444 156 T N 0.602 115.042 114.554 -0.191 0.000 2.930 156 T HA 0.739 5.110 4.350 0.035 0.000 0.290 156 T C -1.235 173.330 174.700 -0.224 0.000 1.052 156 T CA -0.761 61.287 62.100 -0.087 0.000 1.017 156 T CB 1.842 70.691 68.868 -0.032 0.000 1.137 156 T HN 0.408 nan 8.240 nan 0.000 0.511 157 W N 0.440 121.728 121.300 -0.020 0.000 2.632 157 W HA 0.544 5.226 4.660 0.036 0.000 0.328 157 W C -0.244 176.271 176.519 -0.007 0.000 1.044 157 W CA -0.481 56.857 57.345 -0.013 0.000 1.225 157 W CB 0.714 30.162 29.460 -0.019 0.000 1.396 157 W HN 0.798 nan 8.180 nan 0.000 0.499 158 N N 2.231 121.052 118.700 0.201 0.000 2.688 158 N HA -0.188 4.573 4.740 0.035 0.000 0.258 158 N C 0.622 176.177 175.510 0.075 0.000 1.016 158 N CA 1.432 54.558 53.050 0.127 0.000 0.747 158 N CB -1.311 37.261 38.487 0.141 0.000 0.895 158 N HN 0.912 nan 8.380 nan 0.000 0.543 159 A N -1.879 120.965 122.820 0.039 0.000 3.408 159 A HA -0.068 4.273 4.320 0.035 0.000 0.269 159 A C 1.827 179.425 177.584 0.025 0.000 1.124 159 A CA 2.411 54.459 52.037 0.019 0.000 0.999 159 A CB -1.537 17.474 19.000 0.018 0.000 1.067 159 A HN 2.183 nan 8.150 nan 0.000 0.815 160 G N -3.661 105.167 108.800 0.047 0.000 2.183 160 G HA2 0.063 4.044 3.960 0.035 0.000 0.168 160 G HA3 0.063 4.044 3.960 0.035 0.000 0.168 160 G C 0.864 175.794 174.900 0.049 0.000 1.008 160 G CA 0.954 46.081 45.100 0.046 0.000 0.677 160 G HN 1.297 nan 8.290 nan 0.000 0.498 161 S N -0.111 115.625 115.700 0.061 0.000 2.335 161 S HA 0.157 4.648 4.470 0.035 0.000 0.217 161 S C 1.165 175.792 174.600 0.044 0.000 1.032 161 S CA 0.466 58.695 58.200 0.049 0.000 0.985 161 S CB -0.084 63.148 63.200 0.054 0.000 0.896 161 S HN 0.276 nan 8.310 nan 0.000 0.445 162 L N 3.001 124.264 121.223 0.067 0.000 2.574 162 L HA 0.117 4.478 4.340 0.035 0.000 0.281 162 L C 1.575 178.456 176.870 0.018 0.000 1.212 162 L CA 0.255 55.111 54.840 0.027 0.000 1.082 162 L CB -0.773 41.297 42.059 0.017 0.000 1.362 162 L HN 0.331 nan 8.230 nan 0.000 0.451 163 G N 2.430 111.227 108.800 -0.005 0.000 2.408 163 G HA2 -0.092 3.889 3.960 0.035 0.000 0.213 163 G HA3 -0.092 3.889 3.960 0.035 0.000 0.213 163 G C 0.817 175.686 174.900 -0.051 0.000 1.177 163 G CA 0.440 45.532 45.100 -0.013 0.000 0.802 163 G HN 0.585 nan 8.290 nan 0.000 0.533 164 S N -1.437 114.220 115.700 -0.072 0.000 2.687 164 S HA 0.533 5.023 4.470 0.035 0.000 0.283 164 S C 1.013 175.512 174.600 -0.169 0.000 1.170 164 S CA 0.390 58.524 58.200 -0.110 0.000 1.008 164 S CB 1.605 64.756 63.200 -0.081 0.000 1.026 164 S HN 1.610 nan 8.310 nan 0.000 0.541 165 G N -0.511 108.151 108.800 -0.231 0.000 2.159 165 G HA2 -0.193 3.788 3.960 0.035 0.000 0.256 165 G HA3 -0.193 3.788 3.960 0.035 0.000 0.256 165 G C -0.150 174.493 174.900 -0.429 0.000 0.977 165 G CA 0.030 44.951 45.100 -0.298 0.000 0.652 165 G HN 1.176 nan 8.290 nan 0.000 0.531 166 V N 2.689 122.345 119.914 -0.430 0.000 2.384 166 V HA 0.559 4.700 4.120 0.035 0.000 0.287 166 V C -0.262 175.581 176.094 -0.418 0.000 1.020 166 V CA -0.978 61.108 62.300 -0.356 0.000 0.850 166 V CB 1.480 33.217 31.823 -0.144 0.000 0.987 166 V HN 0.337 nan 8.190 nan 0.000 0.436 167 H N 2.465 121.473 119.070 -0.103 0.000 2.539 167 H HA 0.456 5.031 4.556 0.032 0.000 0.332 167 H C -0.359 174.805 175.328 -0.275 0.000 1.031 167 H CA -0.449 55.438 56.048 -0.268 0.000 1.206 167 H CB 1.943 31.460 29.762 -0.408 0.000 1.446 167 H HN 0.502 nan 8.280 nan 0.000 0.496 168 T N 5.121 119.577 114.554 -0.163 0.000 2.772 168 T HA 0.314 4.685 4.350 0.035 0.000 0.288 168 T C 0.165 174.763 174.700 -0.170 0.000 0.994 168 T CA -0.551 61.518 62.100 -0.051 0.000 0.951 168 T CB 0.019 68.908 68.868 0.036 0.000 0.933 168 T HN 0.201 nan 8.240 nan 0.000 0.447 169 F N 3.665 123.676 119.950 0.102 0.000 2.396 169 F HA 0.337 4.884 4.527 0.035 0.000 0.343 169 F C -1.065 174.779 175.800 0.074 0.000 1.104 169 F CA -2.130 55.917 58.000 0.078 0.000 1.161 169 F CB 0.233 39.278 39.000 0.075 0.000 1.146 169 F HN 0.409 nan 8.300 nan 0.000 0.522 170 P HA -0.147 nan 4.420 nan 0.000 0.224 170 P C -0.658 176.733 177.300 0.151 0.000 0.880 170 P CA 1.712 64.893 63.100 0.135 0.000 1.070 170 P CB 0.073 31.848 31.700 0.124 0.000 0.652 171 A N -4.166 118.754 122.820 0.166 0.000 2.517 171 A HA 0.539 4.880 4.320 0.035 0.000 0.296 171 A C -1.799 175.921 177.584 0.226 0.000 0.983 171 A CA -0.266 51.896 52.037 0.208 0.000 0.634 171 A CB 0.579 19.672 19.000 0.156 0.000 1.341 171 A HN 0.192 nan 8.150 nan 0.000 0.438 172 V N 0.909 120.974 119.914 0.253 0.000 2.932 172 V HA 0.643 4.784 4.120 0.035 0.000 0.307 172 V C -1.376 174.743 176.094 0.041 0.000 1.147 172 V CA -0.591 61.798 62.300 0.148 0.000 0.951 172 V CB 1.822 33.698 31.823 0.088 0.000 1.031 172 V HN 0.931 nan 8.190 nan 0.000 0.426 173 L N 6.231 127.418 121.223 -0.060 0.000 2.292 173 L HA 0.514 4.875 4.340 0.035 0.000 0.284 173 L C 0.983 177.787 176.870 -0.111 0.000 1.065 173 L CA -0.065 54.650 54.840 -0.209 0.000 0.806 173 L CB 1.666 43.581 42.059 -0.239 0.000 1.175 173 L HN 0.856 nan 8.230 nan 0.000 0.431 174 Q N 0.793 120.523 119.800 -0.118 0.000 2.644 174 Q HA 0.201 4.562 4.340 0.035 0.000 0.220 174 Q C 0.159 176.107 176.000 -0.086 0.000 0.866 174 Q CA 0.080 55.839 55.803 -0.074 0.000 0.915 174 Q CB 0.805 29.518 28.738 -0.042 0.000 1.191 174 Q HN 0.500 nan 8.270 nan 0.000 0.641 175 S N 2.072 117.708 115.700 -0.105 0.000 2.235 175 S HA 0.233 4.724 4.470 0.035 0.000 0.152 175 S C -1.078 173.426 174.600 -0.160 0.000 1.649 175 S CA -0.408 57.726 58.200 -0.110 0.000 1.277 175 S CB 0.399 63.554 63.200 -0.074 0.000 1.299 175 S HN 0.266 nan 8.310 nan 0.000 0.388 176 D N 1.233 121.500 120.400 -0.222 0.000 2.983 176 D HA -0.160 4.501 4.640 0.035 0.000 0.225 176 D C -0.460 175.640 176.300 -0.334 0.000 1.174 176 D CA 1.067 54.853 54.000 -0.357 0.000 0.831 176 D CB -0.908 39.648 40.800 -0.406 0.000 1.104 176 D HN 0.441 nan 8.370 nan 0.000 0.421 177 L N -0.100 120.980 121.223 -0.238 0.000 2.431 177 L HA 0.428 4.789 4.340 0.035 0.000 0.266 177 L C -0.154 176.562 176.870 -0.257 0.000 0.978 177 L CA -0.953 53.801 54.840 -0.144 0.000 0.822 177 L CB 1.676 43.701 42.059 -0.057 0.000 1.310 177 L HN -0.181 nan 8.230 nan 0.000 0.409 178 Y N 0.542 120.670 120.300 -0.286 0.000 2.335 178 Y HA 0.568 5.139 4.550 0.034 0.000 0.323 178 Y C 0.296 175.986 175.900 -0.350 0.000 1.224 178 Y CA -0.231 57.584 58.100 -0.476 0.000 1.241 178 Y CB 2.138 40.003 38.460 -0.992 0.000 1.235 178 Y HN 0.383 nan 8.280 nan 0.000 0.492 179 T N 4.537 119.169 114.554 0.131 0.000 2.991 179 T HA 0.534 4.905 4.350 0.035 0.000 0.303 179 T C -1.360 173.509 174.700 0.282 0.000 1.015 179 T CA -0.756 61.494 62.100 0.250 0.000 1.007 179 T CB 0.741 69.707 68.868 0.163 0.000 1.034 179 T HN 0.600 nan 8.240 nan 0.000 0.446 180 L N 0.186 121.609 121.223 0.333 0.000 2.393 180 L HA 0.978 5.339 4.340 0.035 0.000 0.260 180 L C -0.968 176.030 176.870 0.215 0.000 1.002 180 L CA -0.664 54.332 54.840 0.260 0.000 0.818 180 L CB 2.393 44.611 42.059 0.264 0.000 1.369 180 L HN 0.512 nan 8.230 nan 0.000 0.412 181 S N 1.030 116.867 115.700 0.227 0.000 2.607 181 S HA 0.743 5.234 4.470 0.035 0.000 0.303 181 S C -0.746 174.083 174.600 0.382 0.000 1.086 181 S CA -0.600 57.738 58.200 0.230 0.000 0.995 181 S CB 1.849 65.119 63.200 0.116 0.000 1.084 181 S HN 0.751 nan 8.310 nan 0.000 0.507 182 S N 0.992 116.916 115.700 0.372 0.000 2.548 182 S HA 0.782 5.273 4.470 0.035 0.000 0.286 182 S C -1.002 173.905 174.600 0.512 0.000 1.098 182 S CA -0.605 57.879 58.200 0.472 0.000 0.930 182 S CB 1.078 64.537 63.200 0.433 0.000 1.070 182 S HN 0.838 nan 8.310 nan 0.000 0.480 183 S N 1.831 117.781 115.700 0.418 0.000 2.570 183 S HA 0.866 5.357 4.470 0.035 0.000 0.286 183 S C -1.181 173.305 174.600 -0.191 0.000 1.099 183 S CA -0.774 57.532 58.200 0.177 0.000 0.913 183 S CB 1.580 64.952 63.200 0.287 0.000 1.085 183 S HN 1.012 nan 8.310 nan 0.000 0.480 184 V N 2.055 121.687 119.914 -0.470 0.000 2.777 184 V HA 0.719 4.860 4.120 0.035 0.000 0.306 184 V C -0.776 175.043 176.094 -0.457 0.000 1.112 184 V CA -0.129 61.754 62.300 -0.695 0.000 0.917 184 V CB 2.157 33.108 31.823 -1.453 0.000 1.018 184 V HN 1.315 nan 8.190 nan 0.000 0.426 185 T N 4.154 118.509 114.554 -0.331 0.000 2.749 185 T HA 0.788 5.159 4.350 0.035 0.000 0.287 185 T C -0.504 174.075 174.700 -0.202 0.000 0.970 185 T CA -0.387 61.578 62.100 -0.226 0.000 0.980 185 T CB 1.154 69.939 68.868 -0.138 0.000 0.924 185 T HN 1.404 nan 8.240 nan 0.000 0.456 186 V N 0.170 119.978 119.914 -0.177 0.000 2.925 186 V HA 0.796 4.937 4.120 0.035 0.000 0.311 186 V C -3.152 172.922 176.094 -0.034 0.000 1.104 186 V CA -3.285 58.952 62.300 -0.105 0.000 0.954 186 V CB 1.718 33.479 31.823 -0.103 0.000 1.022 186 V HN 0.591 nan 8.190 nan 0.000 0.427 187 P HA 0.229 nan 4.420 nan 0.000 0.269 187 P C 0.959 178.318 177.300 0.097 0.000 1.215 187 P CA -0.079 63.044 63.100 0.038 0.000 0.780 187 P CB 0.805 32.524 31.700 0.032 0.000 0.898 188 V N 0.802 120.777 119.914 0.101 0.000 2.970 188 V HA -0.156 3.985 4.120 0.035 0.000 0.260 188 V C 1.995 178.153 176.094 0.106 0.000 1.100 188 V CA 1.864 64.252 62.300 0.147 0.000 1.122 188 V CB -1.239 30.654 31.823 0.116 0.000 0.721 188 V HN 0.542 nan 8.190 nan 0.000 0.483 189 S N 0.149 115.892 115.700 0.073 0.000 2.383 189 S HA -0.170 4.321 4.470 0.035 0.000 0.227 189 S C 2.130 176.766 174.600 0.060 0.000 1.026 189 S CA 1.901 60.130 58.200 0.050 0.000 0.981 189 S CB -0.300 62.920 63.200 0.034 0.000 0.818 189 S HN 0.662 nan 8.310 nan 0.000 0.472 190 T N -0.351 114.256 114.554 0.089 0.000 2.812 190 T HA -0.026 4.345 4.350 0.035 0.000 0.264 190 T C 0.081 174.887 174.700 0.176 0.000 1.042 190 T CA 0.714 62.880 62.100 0.110 0.000 1.140 190 T CB -0.014 68.915 68.868 0.101 0.000 0.870 190 T HN 0.544 nan 8.240 nan 0.000 0.445 191 W N 2.362 123.661 121.300 -0.002 0.000 2.702 191 W HA 0.445 5.109 4.660 0.006 0.000 0.331 191 W C -2.615 173.908 176.519 0.006 0.000 1.049 191 W CA -2.480 54.867 57.345 0.004 0.000 1.230 191 W CB 1.702 31.162 29.460 -0.001 0.000 1.408 191 W HN -0.158 nan 8.180 nan 0.000 0.492 192 P HA 0.037 nan 4.420 nan 0.000 0.253 192 P C 1.056 178.135 177.300 -0.368 0.000 1.459 192 P CA 0.466 62.957 63.100 -1.016 0.000 0.908 192 P CB 0.790 31.781 31.700 -1.181 0.000 1.470 193 S N -0.301 115.297 115.700 -0.170 0.000 2.399 193 S HA -0.065 4.426 4.470 0.035 0.000 0.231 193 S C 0.839 175.420 174.600 -0.031 0.000 1.022 193 S CA 1.015 59.169 58.200 -0.078 0.000 0.983 193 S CB -0.140 63.041 63.200 -0.031 0.000 0.803 193 S HN 0.248 nan 8.310 nan 0.000 0.480 194 E N -0.331 119.878 120.200 0.016 0.000 2.264 194 E HA 0.621 4.992 4.350 0.035 0.000 0.260 194 E C -1.026 175.631 176.600 0.094 0.000 0.961 194 E CA -0.735 55.698 56.400 0.056 0.000 0.834 194 E CB 1.629 31.378 29.700 0.082 0.000 1.230 194 E HN 0.219 nan 8.360 nan 0.000 0.412 195 A N 1.443 124.326 122.820 0.105 0.000 2.294 195 A HA 0.294 4.635 4.320 0.035 0.000 0.316 195 A C -0.559 177.143 177.584 0.197 0.000 1.359 195 A CA -0.421 51.700 52.037 0.140 0.000 0.956 195 A CB 0.379 19.435 19.000 0.093 0.000 1.155 195 A HN 0.282 nan 8.150 nan 0.000 0.544 196 V N 4.784 124.876 119.914 0.296 0.000 2.385 196 V HA 0.631 4.772 4.120 0.035 0.000 0.269 196 V C 0.221 176.508 176.094 0.322 0.000 1.043 196 V CA 0.570 63.054 62.300 0.307 0.000 0.906 196 V CB 1.141 33.134 31.823 0.282 0.000 0.995 196 V HN 1.044 nan 8.190 nan 0.000 0.467 197 T N 3.693 118.424 114.554 0.297 0.000 2.876 197 T HA 0.566 4.937 4.350 0.035 0.000 0.289 197 T C -0.294 174.437 174.700 0.052 0.000 1.014 197 T CA -0.609 61.593 62.100 0.171 0.000 0.986 197 T CB 1.130 70.047 68.868 0.083 0.000 1.021 197 T HN 1.038 nan 8.240 nan 0.000 0.458 198 c N 1.953 120.373 118.600 -0.302 0.000 2.358 198 c HA 0.714 5.305 4.570 0.035 0.000 0.342 198 c C -0.123 173.696 174.090 -0.453 0.000 1.234 198 c CA -0.847 54.982 56.329 -0.832 0.000 1.969 198 c CB -0.613 40.992 42.510 -1.509 0.000 2.346 198 c HN 0.969 nan 8.230 nan 0.000 0.525 199 N N 2.320 120.763 118.700 -0.428 0.000 2.800 199 N HA 0.432 5.193 4.740 0.035 0.000 0.240 199 N C -0.851 174.517 175.510 -0.236 0.000 1.096 199 N CA -0.424 52.479 53.050 -0.245 0.000 0.877 199 N CB 1.424 39.819 38.487 -0.154 0.000 1.138 199 N HN 0.628 nan 8.380 nan 0.000 0.509 200 V N 1.355 121.134 119.914 -0.226 0.000 2.583 200 V HA 0.608 4.749 4.120 0.035 0.000 0.287 200 V C 0.336 176.343 176.094 -0.144 0.000 1.051 200 V CA -0.473 61.708 62.300 -0.199 0.000 1.010 200 V CB 1.011 32.714 31.823 -0.202 0.000 0.988 200 V HN 0.592 nan 8.190 nan 0.000 0.478 201 A N 3.498 126.234 122.820 -0.139 0.000 2.353 201 A HA 0.636 4.977 4.320 0.035 0.000 0.299 201 A C -0.888 176.638 177.584 -0.098 0.000 1.089 201 A CA -0.536 51.444 52.037 -0.095 0.000 0.736 201 A CB 0.632 19.580 19.000 -0.085 0.000 1.195 201 A HN 1.003 nan 8.150 nan 0.000 0.447 202 H N 4.972 123.960 119.070 -0.137 0.000 2.673 202 H HA 0.392 4.968 4.556 0.034 0.000 0.293 202 H C -1.729 173.553 175.328 -0.076 0.000 1.065 202 H CA -1.976 53.994 56.048 -0.130 0.000 1.236 202 H CB 1.602 31.285 29.762 -0.132 0.000 1.389 202 H HN 0.429 nan 8.280 nan 0.000 0.481 203 P HA -0.204 nan 4.420 nan 0.000 0.215 203 P C 1.186 178.552 177.300 0.110 0.000 1.153 203 P CA 1.539 64.660 63.100 0.035 0.000 0.853 203 P CB 0.290 31.971 31.700 -0.032 0.000 0.788 204 A N 1.213 124.166 122.820 0.222 0.000 1.835 204 A HA -0.144 4.196 4.320 0.035 0.000 0.215 204 A C 2.253 179.913 177.584 0.128 0.000 1.199 204 A CA 2.614 54.766 52.037 0.191 0.000 0.615 204 A CB -1.616 17.533 19.000 0.249 0.000 0.838 204 A HN 0.379 nan 8.150 nan 0.000 0.444 205 S N -0.902 114.851 115.700 0.088 0.000 2.786 205 S HA 0.431 4.922 4.470 0.035 0.000 0.223 205 S C 0.874 175.457 174.600 -0.029 0.000 0.956 205 S CA 0.821 58.982 58.200 -0.064 0.000 0.961 205 S CB -0.696 62.342 63.200 -0.269 0.000 0.784 205 S HN 1.955 nan 8.310 nan 0.000 0.519 206 A N 0.215 123.049 122.820 0.024 0.000 2.640 206 A HA -0.143 4.198 4.320 0.035 0.000 0.300 206 A C 0.428 178.010 177.584 -0.003 0.000 1.499 206 A CA 1.027 53.072 52.037 0.013 0.000 0.759 206 A CB -2.587 16.415 19.000 0.002 0.000 1.048 206 A HN 0.594 nan 8.150 nan 0.000 0.450 207 T N 0.544 115.101 114.554 0.005 0.000 2.794 207 T HA 0.627 4.998 4.350 0.035 0.000 0.280 207 T C 0.197 174.888 174.700 -0.016 0.000 0.987 207 T CA 0.055 62.145 62.100 -0.017 0.000 0.993 207 T CB 1.643 70.486 68.868 -0.042 0.000 0.939 207 T HN 0.595 nan 8.240 nan 0.000 0.449 208 S N 2.277 117.957 115.700 -0.034 0.000 2.312 208 S HA 0.346 4.837 4.470 0.035 0.000 0.173 208 S C -0.243 174.325 174.600 -0.055 0.000 1.488 208 S CA -0.616 57.557 58.200 -0.046 0.000 1.239 208 S CB 0.501 63.679 63.200 -0.037 0.000 1.215 208 S HN 0.531 nan 8.310 nan 0.000 0.438 209 V N 2.645 122.516 119.914 -0.072 0.000 2.465 209 V HA 0.435 4.576 4.120 0.035 0.000 0.279 209 V C -0.416 175.623 176.094 -0.091 0.000 1.045 209 V CA -0.609 61.645 62.300 -0.076 0.000 0.938 209 V CB 1.490 33.261 31.823 -0.087 0.000 0.986 209 V HN 0.543 nan 8.190 nan 0.000 0.467 210 D N 3.899 124.257 120.400 -0.071 0.000 2.425 210 D HA 0.415 5.075 4.640 0.035 0.000 0.240 210 D C -0.234 176.033 176.300 -0.055 0.000 1.080 210 D CA -0.387 53.567 54.000 -0.076 0.000 0.836 210 D CB 1.489 42.258 40.800 -0.051 0.000 1.125 210 D HN 0.276 nan 8.370 nan 0.000 0.525 211 K N 1.095 121.451 120.400 -0.073 0.000 2.274 211 K HA 0.694 5.035 4.320 0.035 0.000 0.262 211 K C -0.579 176.032 176.600 0.018 0.000 0.961 211 K CA -0.736 55.537 56.287 -0.023 0.000 0.833 211 K CB 2.330 34.815 32.500 -0.026 0.000 1.102 211 K HN 0.448 nan 8.250 nan 0.000 0.436 212 A N 4.374 127.233 122.820 0.064 0.000 2.327 212 A HA 0.460 4.801 4.320 0.035 0.000 0.283 212 A C 0.101 177.784 177.584 0.166 0.000 1.127 212 A CA -0.593 51.517 52.037 0.121 0.000 0.810 212 A CB 0.256 19.320 19.000 0.107 0.000 1.066 212 A HN 0.565 nan 8.150 nan 0.000 0.492 213 I N 2.244 122.964 120.570 0.249 0.000 2.304 213 I HA 0.265 4.456 4.170 0.035 0.000 0.291 213 I C 0.116 176.458 176.117 0.375 0.000 1.018 213 I CA 0.216 61.693 61.300 0.295 0.000 1.260 213 I CB 0.348 38.526 38.000 0.297 0.000 1.390 213 I HN 0.426 nan 8.210 nan 0.000 0.475 214 S N 7.641 123.511 115.700 0.284 0.000 2.454 214 S HA 0.546 5.037 4.470 0.035 0.000 0.306 214 S C -2.233 172.523 174.600 0.260 0.000 1.100 214 S CA -1.097 57.240 58.200 0.228 0.000 1.087 214 S CB 1.516 64.793 63.200 0.130 0.000 1.019 214 S HN 0.417 nan 8.310 nan 0.000 0.480 215 P HA 0.084 nan 4.420 nan 0.000 0.266 215 P C 0.112 177.480 177.300 0.113 0.000 1.195 215 P CA -0.430 62.770 63.100 0.166 0.000 0.768 215 P CB 0.175 31.832 31.700 -0.072 0.000 0.838 216 V N 0.000 119.989 119.914 0.125 0.000 2.409 216 V HA 0.000 4.141 4.120 0.035 0.000 0.244 216 V CA 0.000 62.350 62.300 0.083 0.000 1.235 216 V CB 0.000 31.871 31.823 0.080 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556