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 2dqt_1_H DATA FIRST_RESID 2 DATA SEQUENCE VKLVESGGGL VKPGGSLKLS cAASGFTFSN YAMSWVRQTP EKRLEWVVSI DATA SEQUENCE SGGXSIYYLD SVKGRFTVSR DNARNILYLQ LRSEDTAMYF cARVSHYDFD DATA SEQUENCE VWGAGTSVTV SSAKTTPPSV YPLAPGXXXX XNSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.156 176.094 0.103 0.000 1.182 2 V CA 0.000 62.374 62.300 0.123 0.000 1.235 2 V CB 0.000 31.843 31.823 0.033 0.000 1.184 3 K N 3.960 124.449 120.400 0.149 0.000 2.523 3 K HA 0.836 5.381 4.320 0.374 0.000 0.257 3 K C -2.136 174.540 176.600 0.127 0.000 0.932 3 K CA -0.773 55.578 56.287 0.106 0.000 0.812 3 K CB 2.370 34.910 32.500 0.067 0.000 1.326 3 K HN 0.641 nan 8.250 nan 0.000 0.433 4 L N 3.567 124.847 121.223 0.095 0.000 2.381 4 L HA 0.558 5.122 4.340 0.374 0.000 0.274 4 L C -1.119 175.782 176.870 0.050 0.000 0.988 4 L CA -1.177 53.705 54.840 0.070 0.000 0.824 4 L CB 2.091 44.182 42.059 0.052 0.000 1.263 4 L HN 0.286 nan 8.230 nan 0.000 0.410 5 V N 3.077 123.004 119.914 0.021 0.000 2.409 5 V HA 0.320 4.664 4.120 0.374 0.000 0.290 5 V C -0.231 175.883 176.094 0.033 0.000 1.017 5 V CA -0.730 61.589 62.300 0.033 0.000 0.841 5 V CB 1.711 33.545 31.823 0.019 0.000 1.003 5 V HN 0.729 nan 8.190 nan 0.000 0.426 6 E N 3.796 124.041 120.200 0.075 0.000 2.248 6 E HA 0.764 5.338 4.350 0.374 0.000 0.272 6 E C -0.433 176.235 176.600 0.114 0.000 1.008 6 E CA -0.506 55.973 56.400 0.132 0.000 0.856 6 E CB 2.239 32.085 29.700 0.242 0.000 1.120 6 E HN 0.620 nan 8.360 nan 0.000 0.397 7 S N -0.794 114.980 115.700 0.124 0.000 2.638 7 S HA 0.730 5.425 4.470 0.374 0.000 0.274 7 S C 0.578 175.209 174.600 0.052 0.000 1.157 7 S CA -0.283 57.959 58.200 0.070 0.000 0.826 7 S CB 1.446 64.675 63.200 0.047 0.000 1.139 7 S HN 1.146 nan 8.310 nan 0.000 0.474 8 G N -0.425 108.383 108.800 0.014 0.000 2.218 8 G HA2 0.045 4.229 3.960 0.374 0.000 0.216 8 G HA3 0.045 4.229 3.960 0.374 0.000 0.216 8 G C 0.677 175.542 174.900 -0.059 0.000 0.994 8 G CA 0.074 45.160 45.100 -0.023 0.000 0.637 8 G HN 1.562 nan 8.290 nan 0.000 0.505 9 G N -0.012 108.759 108.800 -0.048 0.000 2.614 9 G HA2 0.682 4.867 3.960 0.374 0.000 0.239 9 G HA3 0.682 4.867 3.960 0.374 0.000 0.239 9 G C 0.642 175.520 174.900 -0.036 0.000 1.240 9 G CA 1.144 46.209 45.100 -0.058 0.000 0.842 9 G HN 1.732 nan 8.290 nan 0.000 0.584 10 G N -0.702 108.081 108.800 -0.028 0.000 2.323 10 G HA2 0.396 4.580 3.960 0.374 0.000 0.291 10 G HA3 0.396 4.580 3.960 0.374 0.000 0.291 10 G C -1.666 173.246 174.900 0.020 0.000 1.278 10 G CA -0.756 44.342 45.100 -0.004 0.000 0.860 10 G HN 0.962 nan 8.290 nan 0.000 0.504 11 L N 1.061 122.312 121.223 0.047 0.000 2.289 11 L HA 0.812 5.376 4.340 0.374 0.000 0.285 11 L C -0.451 176.449 176.870 0.050 0.000 1.049 11 L CA -0.388 54.505 54.840 0.088 0.000 0.804 11 L CB 0.689 42.844 42.059 0.160 0.000 1.195 11 L HN 0.469 nan 8.230 nan 0.000 0.428 12 V N 4.731 124.670 119.914 0.042 0.000 2.876 12 V HA 0.494 4.838 4.120 0.374 0.000 0.312 12 V C -0.152 175.952 176.094 0.016 0.000 1.085 12 V CA -1.236 61.072 62.300 0.013 0.000 0.945 12 V CB 2.342 34.157 31.823 -0.015 0.000 1.017 12 V HN 0.633 nan 8.190 nan 0.000 0.428 13 K N 2.169 122.570 120.400 0.002 0.000 2.185 13 K HA 0.415 4.959 4.320 0.374 0.000 0.271 13 K C -2.642 173.957 176.600 -0.002 0.000 1.013 13 K CA -1.912 54.372 56.287 -0.005 0.000 0.943 13 K CB 0.733 33.225 32.500 -0.013 0.000 0.998 13 K HN 0.335 nan 8.250 nan 0.000 0.468 14 P HA -0.069 nan 4.420 nan 0.000 0.264 14 P C 0.661 177.961 177.300 0.000 0.000 1.183 14 P CA 1.091 64.194 63.100 0.004 0.000 0.763 14 P CB 0.311 32.009 31.700 -0.003 0.000 0.807 15 G N 1.714 110.518 108.800 0.007 0.000 2.179 15 G HA2 -0.172 4.012 3.960 0.374 0.000 0.260 15 G HA3 -0.172 4.012 3.960 0.374 0.000 0.260 15 G C 0.654 175.553 174.900 -0.002 0.000 0.977 15 G CA -0.101 45.000 45.100 0.003 0.000 0.641 15 G HN 0.882 nan 8.290 nan 0.000 0.533 16 G N -0.304 108.493 108.800 -0.005 0.000 2.563 16 G HA2 0.728 4.912 3.960 0.374 0.000 0.283 16 G HA3 0.728 4.912 3.960 0.374 0.000 0.283 16 G C 0.299 175.183 174.900 -0.026 0.000 1.309 16 G CA 0.781 45.871 45.100 -0.017 0.000 1.022 16 G HN 1.629 nan 8.290 nan 0.000 0.501 17 S N -1.676 113.996 115.700 -0.046 0.000 2.599 17 S HA 0.785 5.479 4.470 0.374 0.000 0.294 17 S C -1.215 173.322 174.600 -0.105 0.000 1.094 17 S CA -0.764 57.392 58.200 -0.074 0.000 0.931 17 S CB 2.127 65.288 63.200 -0.065 0.000 1.093 17 S HN 0.852 nan 8.310 nan 0.000 0.488 18 L N 0.647 121.773 121.223 -0.162 0.000 2.545 18 L HA 0.632 5.196 4.340 0.374 0.000 0.258 18 L C -1.418 175.306 176.870 -0.244 0.000 0.942 18 L CA -0.350 54.378 54.840 -0.187 0.000 0.855 18 L CB 2.235 44.165 42.059 -0.215 0.000 1.374 18 L HN 0.965 nan 8.230 nan 0.000 0.411 19 K N 4.145 124.429 120.400 -0.192 0.000 2.358 19 K HA 0.710 5.255 4.320 0.374 0.000 0.260 19 K C -1.523 174.988 176.600 -0.148 0.000 0.956 19 K CA -0.536 55.641 56.287 -0.183 0.000 0.834 19 K CB 1.077 33.507 32.500 -0.118 0.000 1.102 19 K HN 0.657 nan 8.250 nan 0.000 0.431 20 L N 2.066 123.155 121.223 -0.222 0.000 2.360 20 L HA 0.468 5.032 4.340 0.374 0.000 0.271 20 L C -0.171 176.790 176.870 0.151 0.000 1.057 20 L CA -0.748 53.999 54.840 -0.155 0.000 0.803 20 L CB 1.939 43.671 42.059 -0.546 0.000 1.207 20 L HN 0.628 nan 8.230 nan 0.000 0.445 21 S N 0.194 116.042 115.700 0.246 0.000 2.542 21 S HA 0.473 5.167 4.470 0.374 0.000 0.293 21 S C -1.290 173.458 174.600 0.247 0.000 1.089 21 S CA -0.552 57.782 58.200 0.222 0.000 0.961 21 S CB 2.072 65.344 63.200 0.120 0.000 1.062 21 S HN 0.682 nan 8.310 nan 0.000 0.483 22 c N 3.165 121.799 118.600 0.057 0.000 2.383 22 c HA 0.804 5.598 4.570 0.374 0.000 0.330 22 c C 0.003 173.989 174.090 -0.173 0.000 1.168 22 c CA -0.407 55.879 56.329 -0.072 0.000 1.374 22 c CB -1.023 41.301 42.510 -0.309 0.000 2.014 22 c HN 0.967 nan 8.230 nan 0.000 0.439 23 A N 4.747 127.484 122.820 -0.138 0.000 2.274 23 A HA 0.808 5.353 4.320 0.374 0.000 0.309 23 A C 0.212 177.702 177.584 -0.157 0.000 1.226 23 A CA 0.093 52.015 52.037 -0.191 0.000 0.853 23 A CB 0.606 19.528 19.000 -0.130 0.000 1.146 23 A HN 1.688 nan 8.150 nan 0.000 0.518 24 A N 2.378 125.043 122.820 -0.258 0.000 2.325 24 A HA 0.862 5.406 4.320 0.374 0.000 0.333 24 A C 0.193 177.633 177.584 -0.240 0.000 1.155 24 A CA 0.075 52.005 52.037 -0.180 0.000 0.814 24 A CB 0.838 19.713 19.000 -0.208 0.000 1.206 24 A HN 2.009 nan 8.150 nan 0.000 0.482 25 S N -0.282 115.346 115.700 -0.119 0.000 2.537 25 S HA 0.683 5.377 4.470 0.374 0.000 0.270 25 S C 0.307 174.922 174.600 0.026 0.000 1.142 25 S CA 0.095 58.235 58.200 -0.100 0.000 0.870 25 S CB 1.168 64.342 63.200 -0.043 0.000 1.112 25 S HN 2.644 nan 8.310 nan 0.000 0.466 26 G N 0.544 109.348 108.800 0.006 0.000 2.157 26 G HA2 -0.068 4.116 3.960 0.374 0.000 0.248 26 G HA3 -0.068 4.116 3.960 0.374 0.000 0.248 26 G C -0.247 174.790 174.900 0.228 0.000 0.979 26 G CA 0.506 45.672 45.100 0.110 0.000 0.650 26 G HN 2.071 nan 8.290 nan 0.000 0.529 27 F N -2.173 117.783 119.950 0.010 0.000 2.693 27 F HA 0.681 5.428 4.527 0.367 0.000 0.309 27 F C -0.130 175.728 175.800 0.096 0.000 1.129 27 F CA -0.907 57.109 58.000 0.025 0.000 0.948 27 F CB 0.497 39.437 39.000 -0.100 0.000 1.315 27 F HN 0.012 nan 8.300 nan 0.000 0.447 28 T N 4.018 118.738 114.554 0.277 0.000 2.933 28 T HA 0.031 4.605 4.350 0.374 0.000 0.263 28 T C 0.871 175.735 174.700 0.274 0.000 0.925 28 T CA 0.179 62.398 62.100 0.198 0.000 1.156 28 T CB -0.621 68.379 68.868 0.221 0.000 0.916 28 T HN 0.598 nan 8.240 nan 0.000 0.601 29 F N 3.854 123.665 119.950 -0.232 0.000 2.063 29 F HA -0.278 4.463 4.527 0.357 0.000 0.298 29 F C 2.570 178.464 175.800 0.155 0.000 1.105 29 F CA 2.357 60.242 58.000 -0.192 0.000 1.215 29 F CB -0.644 38.178 39.000 -0.297 0.000 0.972 29 F HN 0.576 nan 8.300 nan 0.000 0.483 30 S N -0.635 115.151 115.700 0.143 0.000 2.465 30 S HA -0.257 4.437 4.470 0.374 0.000 0.241 30 S C 1.645 176.275 174.600 0.049 0.000 1.000 30 S CA 1.377 59.607 58.200 0.050 0.000 0.964 30 S CB -0.968 62.294 63.200 0.103 0.000 0.763 30 S HN 0.586 nan 8.310 nan 0.000 0.512 31 N N -0.100 118.681 118.700 0.136 0.000 2.383 31 N HA 0.193 5.158 4.740 0.374 0.000 0.192 31 N C -0.948 174.515 175.510 -0.078 0.000 1.141 31 N CA -0.059 53.002 53.050 0.019 0.000 0.851 31 N CB 0.045 38.510 38.487 -0.038 0.000 0.976 31 N HN 0.505 nan 8.380 nan 0.000 0.465 32 Y N -0.667 119.652 120.300 0.033 0.000 2.536 32 Y HA 0.663 5.435 4.550 0.369 0.000 0.347 32 Y C 0.102 175.988 175.900 -0.022 0.000 1.000 32 Y CA -1.519 56.604 58.100 0.038 0.000 1.051 32 Y CB 1.474 39.972 38.460 0.064 0.000 1.259 32 Y HN -0.119 nan 8.280 nan 0.000 0.468 33 A N 3.343 126.292 122.820 0.214 0.000 2.322 33 A HA 0.769 5.314 4.320 0.374 0.000 0.269 33 A C -0.522 177.122 177.584 0.101 0.000 1.094 33 A CA -0.341 51.788 52.037 0.155 0.000 0.807 33 A CB 0.345 19.472 19.000 0.211 0.000 1.047 33 A HN 0.642 nan 8.150 nan 0.000 0.487 34 M N 0.555 120.188 119.600 0.055 0.000 2.658 34 M HA 0.629 5.333 4.480 0.374 0.000 0.295 34 M C -0.233 176.094 176.300 0.046 0.000 1.248 34 M CA -0.369 54.932 55.300 0.003 0.000 0.843 34 M CB 1.709 34.273 32.600 -0.059 0.000 1.749 34 M HN 0.808 nan 8.290 nan 0.000 0.464 35 S N -0.079 115.590 115.700 -0.051 0.000 2.579 35 S HA 0.777 5.471 4.470 0.374 0.000 0.272 35 S C -2.508 171.983 174.600 -0.181 0.000 1.141 35 S CA -0.523 57.690 58.200 0.023 0.000 0.843 35 S CB 1.244 64.605 63.200 0.268 0.000 1.122 35 S HN 0.589 nan 8.310 nan 0.000 0.468 36 W N 1.956 123.217 121.300 -0.066 0.000 2.656 36 W HA 0.714 5.585 4.660 0.352 0.000 0.327 36 W C -0.952 175.512 176.519 -0.092 0.000 1.041 36 W CA -0.523 56.802 57.345 -0.033 0.000 1.229 36 W CB 1.965 31.462 29.460 0.062 0.000 1.397 36 W HN 0.473 nan 8.180 nan 0.000 0.479 37 V N 4.118 124.162 119.914 0.217 0.000 2.709 37 V HA 0.583 4.927 4.120 0.374 0.000 0.308 37 V C -0.354 175.889 176.094 0.247 0.000 1.062 37 V CA -1.303 61.097 62.300 0.168 0.000 0.901 37 V CB 1.958 33.793 31.823 0.020 0.000 1.003 37 V HN 0.577 nan 8.190 nan 0.000 0.425 38 R N 3.052 123.598 120.500 0.077 0.000 2.732 38 R HA 0.817 5.381 4.340 0.374 0.000 0.278 38 R C -0.791 175.536 176.300 0.045 0.000 0.976 38 R CA -0.877 55.123 56.100 -0.167 0.000 0.963 38 R CB 1.844 31.767 30.300 -0.629 0.000 1.150 38 R HN 0.634 nan 8.270 nan 0.000 0.478 39 Q N 1.754 121.577 119.800 0.039 0.000 2.309 39 Q HA 0.230 4.794 4.340 0.374 0.000 0.270 39 Q C -0.865 175.158 176.000 0.039 0.000 1.023 39 Q CA -0.664 55.212 55.803 0.120 0.000 0.758 39 Q CB 1.922 30.826 28.738 0.276 0.000 1.247 39 Q HN 0.857 nan 8.270 nan 0.000 0.455 40 T N 0.979 115.558 114.554 0.043 0.000 2.766 40 T HA 0.267 4.841 4.350 0.374 0.000 0.295 40 T C -1.818 172.917 174.700 0.059 0.000 1.024 40 T CA -1.200 60.926 62.100 0.043 0.000 1.018 40 T CB 0.566 69.465 68.868 0.050 0.000 1.002 40 T HN 0.428 nan 8.240 nan 0.000 0.532 41 P HA -0.074 nan 4.420 nan 0.000 0.217 41 P C 1.110 178.451 177.300 0.069 0.000 1.148 41 P CA 1.116 64.261 63.100 0.075 0.000 0.828 41 P CB -0.031 31.725 31.700 0.093 0.000 0.783 42 E N -0.581 119.657 120.200 0.063 0.000 2.516 42 E HA -0.084 4.490 4.350 0.374 0.000 0.199 42 E C 0.328 176.960 176.600 0.054 0.000 1.069 42 E CA 0.277 56.711 56.400 0.056 0.000 0.876 42 E CB -0.166 29.565 29.700 0.051 0.000 0.843 42 E HN 0.050 nan 8.360 nan 0.000 0.530 43 K N -0.268 120.168 120.400 0.059 0.000 3.509 43 K HA -0.194 4.350 4.320 0.374 0.000 0.302 43 K C 0.107 176.744 176.600 0.061 0.000 1.355 43 K CA 0.506 56.830 56.287 0.060 0.000 0.953 43 K CB -1.709 30.820 32.500 0.047 0.000 1.321 43 K HN 0.228 nan 8.250 nan 0.000 0.461 44 R N 1.245 121.783 120.500 0.064 0.000 2.490 44 R HA 0.355 4.919 4.340 0.374 0.000 0.280 44 R C -0.062 176.292 176.300 0.089 0.000 1.077 44 R CA -0.250 55.891 56.100 0.069 0.000 1.065 44 R CB 0.459 30.798 30.300 0.066 0.000 1.003 44 R HN 0.085 nan 8.270 nan 0.000 0.470 45 L N 3.405 124.691 121.223 0.104 0.000 2.307 45 L HA 0.376 4.941 4.340 0.374 0.000 0.282 45 L C -0.219 176.752 176.870 0.168 0.000 1.051 45 L CA -0.219 54.708 54.840 0.145 0.000 0.804 45 L CB 1.570 43.718 42.059 0.149 0.000 1.197 45 L HN 0.721 nan 8.230 nan 0.000 0.431 46 E N 2.832 123.144 120.200 0.187 0.000 2.274 46 E HA 0.138 4.712 4.350 0.374 0.000 0.269 46 E C -1.633 175.131 176.600 0.274 0.000 0.891 46 E CA -0.767 55.761 56.400 0.213 0.000 0.784 46 E CB 1.353 31.138 29.700 0.141 0.000 1.225 46 E HN 0.473 nan 8.360 nan 0.000 0.412 47 W N 5.898 127.293 121.300 0.159 0.000 2.253 47 W HA 0.255 5.172 4.660 0.429 0.000 0.322 47 W C -0.417 176.220 176.519 0.196 0.000 1.342 47 W CA -0.051 57.405 57.345 0.186 0.000 1.218 47 W CB 1.051 30.639 29.460 0.213 0.000 1.205 47 W HN 0.411 nan 8.180 nan 0.000 0.551 48 V N 5.975 125.571 119.914 -0.530 0.000 2.908 48 V HA 0.188 4.532 4.120 0.374 0.000 0.240 48 V C -0.040 175.484 176.094 -0.951 0.000 1.117 48 V CA 0.631 62.654 62.300 -0.460 0.000 1.133 48 V CB -0.026 31.812 31.823 0.026 0.000 0.857 48 V HN 0.483 nan 8.190 nan 0.000 0.478 49 V N -1.035 118.178 119.914 -1.168 0.000 3.177 49 V HA 0.642 4.986 4.120 0.374 0.000 0.287 49 V C -1.793 174.227 176.094 -0.122 0.000 1.465 49 V CA -0.115 61.761 62.300 -0.706 0.000 1.020 49 V CB 2.534 34.264 31.823 -0.155 0.000 1.152 49 V HN 0.241 nan 8.190 nan 0.000 0.448 50 S N 4.966 120.853 115.700 0.311 0.000 2.536 50 S HA 0.788 5.482 4.470 0.374 0.000 0.287 50 S C -0.690 174.082 174.600 0.286 0.000 1.101 50 S CA -0.322 58.133 58.200 0.426 0.000 0.950 50 S CB 1.714 65.255 63.200 0.567 0.000 1.056 50 S HN 0.914 nan 8.310 nan 0.000 0.481 51 I N 0.988 121.679 120.570 0.202 0.000 3.445 51 I HA 0.460 4.854 4.170 0.374 0.000 0.303 51 I C 1.056 177.267 176.117 0.158 0.000 1.129 51 I CA -0.651 60.738 61.300 0.149 0.000 0.989 51 I CB 1.938 39.999 38.000 0.103 0.000 1.314 51 I HN 0.739 nan 8.210 nan 0.000 0.488 52 S N 0.681 116.454 115.700 0.121 0.000 2.421 52 S HA 0.065 4.759 4.470 0.374 0.000 0.224 52 S C 1.620 176.255 174.600 0.057 0.000 1.035 52 S CA 0.534 58.769 58.200 0.058 0.000 0.953 52 S CB -0.475 62.754 63.200 0.049 0.000 0.810 52 S HN 0.862 nan 8.310 nan 0.000 0.497 53 G N 1.036 109.882 108.800 0.078 0.000 2.650 53 G HA2 0.456 4.640 3.960 0.374 0.000 0.214 53 G HA3 0.456 4.640 3.960 0.374 0.000 0.214 53 G C 0.805 175.745 174.900 0.068 0.000 1.136 53 G CA 0.182 45.322 45.100 0.068 0.000 0.789 53 G HN 1.218 nan 8.290 nan 0.000 0.536 57 I N 2.847 123.236 120.570 -0.301 0.000 2.433 57 I HA 0.522 4.916 4.170 0.374 0.000 0.292 57 I C -1.520 174.260 176.117 -0.562 0.000 1.001 57 I CA -0.680 60.438 61.300 -0.302 0.000 1.119 57 I CB 1.497 39.356 38.000 -0.234 0.000 1.289 57 I HN 0.594 nan 8.210 nan 0.000 0.438 58 Y N 5.109 125.381 120.300 -0.047 0.000 2.361 58 Y HA 0.549 5.320 4.550 0.369 0.000 0.337 58 Y C -0.781 175.193 175.900 0.122 0.000 0.965 58 Y CA -0.769 57.425 58.100 0.157 0.000 1.091 58 Y CB 1.496 40.143 38.460 0.312 0.000 1.182 58 Y HN 0.324 nan 8.280 nan 0.000 0.450 59 Y N 1.849 122.375 120.300 0.378 0.000 2.549 59 Y HA 0.535 5.150 4.550 0.108 0.000 0.339 59 Y C -0.483 175.549 175.900 0.220 0.000 1.053 59 Y CA -1.357 56.818 58.100 0.126 0.000 1.105 59 Y CB 1.483 39.979 38.460 0.061 0.000 1.258 59 Y HN 0.508 nan 8.280 nan 0.000 0.478 60 L N 2.020 123.362 121.223 0.199 0.000 2.397 60 L HA 0.214 4.779 4.340 0.374 0.000 0.271 60 L C 0.956 177.925 176.870 0.164 0.000 1.148 60 L CA 0.193 55.192 54.840 0.265 0.000 0.825 60 L CB 0.436 42.561 42.059 0.110 0.000 1.117 60 L HN 0.658 nan 8.230 nan 0.000 0.456 61 D N 1.196 121.690 120.400 0.158 0.000 2.133 61 D HA -0.195 4.669 4.640 0.374 0.000 0.195 61 D C 1.811 178.105 176.300 -0.010 0.000 0.997 61 D CA 1.921 55.967 54.000 0.076 0.000 0.840 61 D CB 0.117 40.961 40.800 0.074 0.000 0.947 61 D HN 0.809 nan 8.370 nan 0.000 0.452 62 S N 0.013 115.696 115.700 -0.029 0.000 2.595 62 S HA -0.056 4.638 4.470 0.374 0.000 0.235 62 S C 1.819 176.279 174.600 -0.234 0.000 0.974 62 S CA 0.824 58.966 58.200 -0.097 0.000 0.942 62 S CB -0.133 63.028 63.200 -0.065 0.000 0.766 62 S HN 0.258 nan 8.310 nan 0.000 0.536 63 V N -3.291 116.444 119.914 -0.299 0.000 3.502 63 V HA 0.403 4.747 4.120 0.374 0.000 0.288 63 V C 0.179 176.001 176.094 -0.454 0.000 1.461 63 V CA -0.697 61.245 62.300 -0.596 0.000 1.029 63 V CB -0.552 30.708 31.823 -0.939 0.000 0.843 63 V HN 0.165 nan 8.190 nan 0.000 0.438 64 K N 2.052 122.272 120.400 -0.299 0.000 2.472 64 K HA 0.399 4.943 4.320 0.374 0.000 0.280 64 K C 1.307 177.751 176.600 -0.260 0.000 1.028 64 K CA 1.098 57.193 56.287 -0.320 0.000 1.045 64 K CB 0.317 32.741 32.500 -0.128 0.000 0.902 64 K HN 0.728 nan 8.250 nan 0.000 0.478 65 G N 2.842 111.472 108.800 -0.285 0.000 2.217 65 G HA2 -0.316 3.868 3.960 0.374 0.000 0.246 65 G HA3 -0.316 3.868 3.960 0.374 0.000 0.246 65 G C 0.890 175.714 174.900 -0.127 0.000 0.990 65 G CA 0.296 45.297 45.100 -0.166 0.000 0.627 65 G HN 0.670 nan 8.290 nan 0.000 0.522 66 R N -1.362 119.049 120.500 -0.148 0.000 2.194 66 R HA 0.372 4.936 4.340 0.374 0.000 0.194 66 R C 0.174 176.611 176.300 0.228 0.000 0.985 66 R CA 0.233 56.327 56.100 -0.010 0.000 1.104 66 R CB 0.347 30.599 30.300 -0.080 0.000 1.092 66 R HN 0.245 nan 8.270 nan 0.000 0.555 67 F N 1.454 121.285 119.950 -0.199 0.000 2.421 67 F HA 0.403 5.121 4.527 0.318 0.000 0.337 67 F C 0.164 175.870 175.800 -0.157 0.000 1.105 67 F CA -1.038 56.870 58.000 -0.154 0.000 1.049 67 F CB 1.880 40.821 39.000 -0.098 0.000 1.139 67 F HN -0.269 nan 8.300 nan 0.000 0.479 68 T N 2.908 117.555 114.554 0.155 0.000 2.840 68 T HA 0.430 5.004 4.350 0.374 0.000 0.287 68 T C -0.751 174.105 174.700 0.260 0.000 0.991 68 T CA -0.497 61.734 62.100 0.218 0.000 0.964 68 T CB 1.948 70.882 68.868 0.110 0.000 0.954 68 T HN 0.400 nan 8.240 nan 0.000 0.438 69 V N 3.700 123.851 119.914 0.394 0.000 2.716 69 V HA 0.905 5.249 4.120 0.374 0.000 0.304 69 V C -0.374 175.878 176.094 0.262 0.000 1.053 69 V CA -0.025 62.456 62.300 0.302 0.000 0.984 69 V CB 1.645 33.620 31.823 0.253 0.000 1.021 69 V HN 1.144 nan 8.190 nan 0.000 0.467 70 S N 5.868 121.749 115.700 0.302 0.000 2.567 70 S HA 0.730 5.424 4.470 0.374 0.000 0.270 70 S C -1.114 173.701 174.600 0.358 0.000 1.152 70 S CA -1.117 57.252 58.200 0.281 0.000 0.835 70 S CB 1.879 65.221 63.200 0.236 0.000 1.115 70 S HN 1.129 nan 8.310 nan 0.000 0.459 71 R N 0.217 120.904 120.500 0.311 0.000 2.744 71 R HA 0.697 5.261 4.340 0.374 0.000 0.279 71 R C -2.020 174.466 176.300 0.310 0.000 0.977 71 R CA -0.688 55.620 56.100 0.347 0.000 0.906 71 R CB 1.628 32.152 30.300 0.373 0.000 1.197 71 R HN 0.579 nan 8.270 nan 0.000 0.463 72 D N 1.833 122.389 120.400 0.260 0.000 2.462 72 D HA 0.180 5.044 4.640 0.374 0.000 0.249 72 D C -0.239 176.136 176.300 0.125 0.000 1.117 72 D CA -0.526 53.583 54.000 0.182 0.000 0.900 72 D CB 0.886 41.794 40.800 0.180 0.000 1.039 72 D HN 0.504 nan 8.370 nan 0.000 0.516 73 N N 2.084 120.912 118.700 0.213 0.000 2.289 73 N HA -0.115 4.849 4.740 0.374 0.000 0.184 73 N C 1.511 177.083 175.510 0.103 0.000 1.016 73 N CA 0.911 54.112 53.050 0.253 0.000 0.872 73 N CB 0.116 38.738 38.487 0.226 0.000 0.973 73 N HN 0.532 nan 8.380 nan 0.000 0.433 74 A N 0.613 123.465 122.820 0.055 0.000 2.014 74 A HA 0.011 4.555 4.320 0.374 0.000 0.218 74 A C 1.935 179.498 177.584 -0.035 0.000 1.163 74 A CA 0.883 52.930 52.037 0.017 0.000 0.652 74 A CB -0.001 19.013 19.000 0.023 0.000 0.808 74 A HN 0.208 nan 8.150 nan 0.000 0.449 75 R N -1.493 118.963 120.500 -0.073 0.000 2.437 75 R HA 0.145 4.709 4.340 0.374 0.000 0.257 75 R C -0.374 175.748 176.300 -0.296 0.000 0.927 75 R CA 0.061 56.079 56.100 -0.136 0.000 1.078 75 R CB 0.182 30.435 30.300 -0.079 0.000 1.161 75 R HN 0.391 nan 8.270 nan 0.000 0.529 76 N N 0.914 119.335 118.700 -0.465 0.000 2.740 76 N HA -0.150 4.814 4.740 0.374 0.000 0.248 76 N C -1.317 173.498 175.510 -1.158 0.000 1.062 76 N CA 0.913 53.374 53.050 -0.981 0.000 0.704 76 N CB -0.597 37.532 38.487 -0.596 0.000 0.968 76 N HN 0.191 nan 8.380 nan 0.000 0.547 77 I N 0.145 120.130 120.570 -0.975 0.000 2.545 77 I HA 0.437 4.831 4.170 0.374 0.000 0.292 77 I C -0.005 175.799 176.117 -0.522 0.000 1.040 77 I CA -0.848 60.018 61.300 -0.724 0.000 1.068 77 I CB 1.734 39.358 38.000 -0.626 0.000 1.251 77 I HN -0.003 nan 8.210 nan 0.000 0.424 78 L N 6.849 127.880 121.223 -0.320 0.000 2.329 78 L HA 0.598 5.162 4.340 0.374 0.000 0.279 78 L C -1.528 175.333 176.870 -0.016 0.000 1.014 78 L CA -0.067 54.794 54.840 0.035 0.000 0.814 78 L CB 1.412 43.561 42.059 0.150 0.000 1.257 78 L HN 0.318 nan 8.230 nan 0.000 0.424 79 Y N 4.488 125.004 120.300 0.360 0.000 2.562 79 Y HA 0.729 5.479 4.550 0.333 0.000 0.343 79 Y C -0.861 175.205 175.900 0.276 0.000 1.025 79 Y CA -0.865 57.419 58.100 0.305 0.000 1.082 79 Y CB 1.997 40.539 38.460 0.138 0.000 1.264 79 Y HN 0.515 nan 8.280 nan 0.000 0.478 80 L N 2.641 123.945 121.223 0.135 0.000 2.518 80 L HA 0.448 5.012 4.340 0.374 0.000 0.262 80 L C -1.036 175.643 176.870 -0.319 0.000 0.982 80 L CA -0.528 54.152 54.840 -0.268 0.000 0.873 80 L CB 1.233 42.658 42.059 -1.056 0.000 1.198 80 L HN 0.672 nan 8.230 nan 0.000 0.427 81 Q N 3.928 123.615 119.800 -0.189 0.000 2.259 81 Q HA 0.859 5.423 4.340 0.374 0.000 0.246 81 Q C -1.695 174.111 176.000 -0.324 0.000 0.920 81 Q CA 0.094 55.770 55.803 -0.212 0.000 0.895 81 Q CB 1.282 29.956 28.738 -0.107 0.000 1.220 81 Q HN 0.720 nan 8.270 nan 0.000 0.439 82 L N 2.630 123.895 121.223 0.071 0.000 2.731 82 L HA 0.547 5.111 4.340 0.374 0.000 0.256 82 L C -1.164 175.744 176.870 0.063 0.000 0.947 82 L CA -0.824 54.075 54.840 0.098 0.000 0.914 82 L CB 2.070 44.166 42.059 0.062 0.000 1.470 82 L HN 0.854 nan 8.230 nan 0.000 0.421 83 R N -0.835 119.710 120.500 0.074 0.000 2.836 83 R HA 0.514 5.078 4.340 0.374 0.000 0.269 83 R C 0.656 176.993 176.300 0.062 0.000 1.010 83 R CA -0.228 55.901 56.100 0.048 0.000 0.930 83 R CB 1.569 31.885 30.300 0.027 0.000 1.218 83 R HN 0.594 nan 8.270 nan 0.000 0.473 84 S N 0.212 115.939 115.700 0.045 0.000 2.389 84 S HA -0.335 4.359 4.470 0.374 0.000 0.231 84 S C 1.479 176.121 174.600 0.069 0.000 1.052 84 S CA 1.926 60.158 58.200 0.053 0.000 1.053 84 S CB -0.737 62.482 63.200 0.032 0.000 0.886 84 S HN 0.841 nan 8.310 nan 0.000 0.456 85 E N 1.153 121.390 120.200 0.061 0.000 2.401 85 E HA -0.161 4.413 4.350 0.374 0.000 0.199 85 E C 0.696 177.357 176.600 0.101 0.000 1.023 85 E CA 1.183 57.622 56.400 0.066 0.000 0.859 85 E CB -0.373 29.352 29.700 0.043 0.000 0.780 85 E HN 0.518 nan 8.360 nan 0.000 0.523 86 D N 1.111 121.595 120.400 0.142 0.000 2.349 86 D HA -0.004 4.861 4.640 0.374 0.000 0.215 86 D C -0.045 176.422 176.300 0.280 0.000 1.016 86 D CA 0.419 54.568 54.000 0.249 0.000 0.870 86 D CB 0.169 41.147 40.800 0.297 0.000 0.917 86 D HN 0.060 nan 8.370 nan 0.000 0.524 87 T N 1.549 116.214 114.554 0.184 0.000 2.829 87 T HA 0.433 5.008 4.350 0.374 0.000 0.293 87 T C 0.279 175.070 174.700 0.153 0.000 0.970 87 T CA 0.099 62.304 62.100 0.177 0.000 1.168 87 T CB 0.822 69.771 68.868 0.135 0.000 0.911 87 T HN 0.181 nan 8.240 nan 0.000 0.535 88 A N 3.757 126.682 122.820 0.175 0.000 2.415 88 A HA 0.613 5.157 4.320 0.374 0.000 0.294 88 A C -1.317 176.293 177.584 0.043 0.000 1.019 88 A CA -1.008 51.053 52.037 0.040 0.000 0.603 88 A CB 0.723 19.642 19.000 -0.134 0.000 1.382 88 A HN 0.675 nan 8.150 nan 0.000 0.483 89 M N 0.975 120.523 119.600 -0.087 0.000 2.108 89 M HA 0.664 5.368 4.480 0.374 0.000 0.354 89 M C -1.845 174.260 176.300 -0.325 0.000 1.229 89 M CA -0.032 55.166 55.300 -0.170 0.000 1.081 89 M CB -0.048 32.390 32.600 -0.271 0.000 1.606 89 M HN 0.463 nan 8.290 nan 0.000 0.467 90 Y N 5.235 125.409 120.300 -0.209 0.000 2.326 90 Y HA 0.524 5.294 4.550 0.366 0.000 0.337 90 Y C -1.056 174.834 175.900 -0.016 0.000 1.023 90 Y CA -0.015 58.069 58.100 -0.026 0.000 1.143 90 Y CB 0.673 39.135 38.460 0.003 0.000 1.183 90 Y HN 0.547 nan 8.280 nan 0.000 0.485 91 F N 1.998 122.186 119.950 0.395 0.000 2.469 91 F HA 0.452 5.200 4.527 0.369 0.000 0.332 91 F C 0.043 175.928 175.800 0.142 0.000 1.103 91 F CA -1.044 57.135 58.000 0.298 0.000 0.979 91 F CB 1.108 40.313 39.000 0.343 0.000 1.137 91 F HN 0.402 nan 8.300 nan 0.000 0.463 92 c N 3.428 122.060 118.600 0.053 0.000 2.350 92 c HA 0.924 5.718 4.570 0.374 0.000 0.348 92 c C -0.190 173.679 174.090 -0.368 0.000 1.260 92 c CA -0.165 55.846 56.329 -0.530 0.000 1.966 92 c CB -0.947 41.193 42.510 -0.617 0.000 2.380 92 c HN 0.924 nan 8.230 nan 0.000 0.535 93 A N 5.836 128.342 122.820 -0.523 0.000 2.515 93 A HA 0.784 5.328 4.320 0.374 0.000 0.298 93 A C -0.876 176.489 177.584 -0.364 0.000 1.059 93 A CA -0.672 50.992 52.037 -0.623 0.000 0.698 93 A CB 1.048 19.233 19.000 -1.357 0.000 1.289 93 A HN 0.969 nan 8.150 nan 0.000 0.404 94 R N 1.104 121.430 120.500 -0.290 0.000 2.404 94 R HA 0.631 5.195 4.340 0.374 0.000 0.291 94 R C -1.380 174.899 176.300 -0.034 0.000 1.025 94 R CA -0.291 55.703 56.100 -0.178 0.000 0.991 94 R CB 1.101 31.169 30.300 -0.386 0.000 1.053 94 R HN 0.498 nan 8.270 nan 0.000 0.479 95 V N 2.968 122.924 119.914 0.070 0.000 2.384 95 V HA 0.149 4.493 4.120 0.374 0.000 0.287 95 V C 0.351 176.546 176.094 0.168 0.000 1.020 95 V CA -0.604 61.757 62.300 0.101 0.000 0.850 95 V CB 1.555 33.426 31.823 0.079 0.000 0.987 95 V HN 0.833 nan 8.190 nan 0.000 0.436 96 S N 5.144 120.917 115.700 0.123 0.000 4.051 96 S HA 0.106 4.800 4.470 0.374 0.000 0.215 96 S C -0.156 174.507 174.600 0.105 0.000 1.289 96 S CA -0.076 58.234 58.200 0.183 0.000 0.907 96 S CB -1.041 62.221 63.200 0.102 0.000 1.603 96 S HN 0.865 nan 8.310 nan 0.000 0.453 97 H N 2.768 121.819 119.070 -0.031 0.000 3.085 97 H HA 0.357 5.137 4.556 0.373 0.000 0.356 97 H C -1.851 173.390 175.328 -0.146 0.000 1.178 97 H CA -0.628 55.307 56.048 -0.189 0.000 1.214 97 H CB 1.457 31.115 29.762 -0.173 0.000 1.881 97 H HN 0.525 nan 8.280 nan 0.000 0.538 98 Y N 0.487 120.352 120.300 -0.726 0.000 2.512 98 Y HA 0.301 5.074 4.550 0.372 0.000 0.348 98 Y C -0.020 175.442 175.900 -0.730 0.000 0.990 98 Y CA -1.395 56.391 58.100 -0.523 0.000 1.033 98 Y CB 0.572 38.804 38.460 -0.380 0.000 1.259 98 Y HN 0.357 nan 8.280 nan 0.000 0.461 99 D N 2.525 122.806 120.400 -0.199 0.000 2.908 99 D HA -0.054 4.810 4.640 0.374 0.000 0.219 99 D C -1.356 174.870 176.300 -0.124 0.000 1.041 99 D CA 1.120 55.071 54.000 -0.082 0.000 1.465 99 D CB -1.099 39.732 40.800 0.053 0.000 1.163 99 D HN 0.305 nan 8.370 nan 0.000 0.458 100 F N 0.639 120.573 119.950 -0.027 0.000 2.308 100 F HA 0.200 4.949 4.527 0.370 0.000 0.370 100 F C 1.207 177.021 175.800 0.023 0.000 1.100 100 F CA -1.598 56.336 58.000 -0.110 0.000 1.108 100 F CB 1.129 40.018 39.000 -0.185 0.000 1.293 100 F HN -0.109 nan 8.300 nan 0.000 0.478 101 D N 0.529 121.002 120.400 0.121 0.000 2.392 101 D HA 0.104 4.968 4.640 0.374 0.000 0.206 101 D C -0.076 176.284 176.300 0.100 0.000 1.046 101 D CA 0.504 54.569 54.000 0.108 0.000 0.865 101 D CB 0.399 41.220 40.800 0.035 0.000 0.969 101 D HN 0.148 nan 8.370 nan 0.000 0.509 102 V N 0.557 120.476 119.914 0.009 0.000 2.623 102 V HA 0.443 4.787 4.120 0.374 0.000 0.304 102 V C -1.435 174.642 176.094 -0.028 0.000 1.054 102 V CA -0.942 61.367 62.300 0.016 0.000 0.882 102 V CB 1.790 33.520 31.823 -0.156 0.000 1.002 102 V HN 0.019 nan 8.190 nan 0.000 0.424 103 W N 1.810 123.068 121.300 -0.071 0.000 2.781 103 W HA 0.786 5.677 4.660 0.385 0.000 0.345 103 W C 0.661 177.179 176.519 -0.002 0.000 1.085 103 W CA -0.416 56.884 57.345 -0.075 0.000 1.198 103 W CB 1.853 31.216 29.460 -0.162 0.000 1.423 103 W HN 0.790 nan 8.180 nan 0.000 0.532 104 G N 0.175 109.156 108.800 0.302 0.000 2.543 104 G HA2 0.472 4.656 3.960 0.374 0.000 0.290 104 G HA3 0.472 4.656 3.960 0.374 0.000 0.290 104 G C 0.454 175.581 174.900 0.379 0.000 1.310 104 G CA -0.115 45.140 45.100 0.258 0.000 1.025 104 G HN 0.681 nan 8.290 nan 0.000 0.502 105 A N -1.655 121.332 122.820 0.279 0.000 2.132 105 A HA 0.553 5.097 4.320 0.374 0.000 0.213 105 A C 1.416 179.170 177.584 0.283 0.000 1.154 105 A CA 1.394 53.598 52.037 0.278 0.000 0.753 105 A CB -0.803 18.286 19.000 0.149 0.000 0.826 105 A HN 2.529 nan 8.150 nan 0.000 0.469 106 G N -2.186 106.724 108.800 0.183 0.000 2.692 106 G HA2 0.193 4.377 3.960 0.374 0.000 0.686 106 G HA3 0.193 4.377 3.960 0.374 0.000 0.686 106 G C -0.359 174.499 174.900 -0.070 0.000 1.243 106 G CA -0.154 44.839 45.100 -0.178 0.000 0.782 106 G HN 0.981 nan 8.290 nan 0.000 0.625 107 T N -0.249 114.280 114.554 -0.043 0.000 2.886 107 T HA 0.680 5.254 4.350 0.374 0.000 0.292 107 T C 0.298 175.005 174.700 0.013 0.000 1.012 107 T CA 0.600 62.707 62.100 0.012 0.000 0.982 107 T CB 1.505 70.410 68.868 0.061 0.000 1.018 107 T HN 1.609 nan 8.240 nan 0.000 0.451 108 S N 2.944 118.646 115.700 0.004 0.000 2.545 108 S HA 0.633 5.327 4.470 0.374 0.000 0.275 108 S C -0.644 173.983 174.600 0.046 0.000 1.299 108 S CA -0.462 57.756 58.200 0.030 0.000 1.048 108 S CB 0.288 63.492 63.200 0.007 0.000 0.938 108 S HN 0.578 nan 8.310 nan 0.000 0.496 109 V N 5.072 125.049 119.914 0.106 0.000 2.483 109 V HA 0.435 4.779 4.120 0.374 0.000 0.297 109 V C -0.421 175.741 176.094 0.114 0.000 1.027 109 V CA -0.665 61.675 62.300 0.067 0.000 0.855 109 V CB 1.985 33.807 31.823 -0.002 0.000 0.995 109 V HN 0.966 nan 8.190 nan 0.000 0.424 110 T N 4.319 118.930 114.554 0.095 0.000 2.791 110 T HA 0.492 5.066 4.350 0.374 0.000 0.288 110 T C -0.330 174.442 174.700 0.120 0.000 0.999 110 T CA -0.427 61.755 62.100 0.136 0.000 0.952 110 T CB 1.531 70.507 68.868 0.180 0.000 0.938 110 T HN 0.287 nan 8.240 nan 0.000 0.444 111 V N 3.576 123.557 119.914 0.112 0.000 2.318 111 V HA 0.737 5.081 4.120 0.374 0.000 0.271 111 V C 0.161 176.298 176.094 0.072 0.000 1.030 111 V CA -0.243 62.104 62.300 0.079 0.000 0.844 111 V CB 0.767 32.633 31.823 0.072 0.000 1.015 111 V HN 0.973 nan 8.190 nan 0.000 0.460 112 S N 3.804 119.534 115.700 0.051 0.000 2.565 112 S HA 0.455 5.149 4.470 0.374 0.000 0.274 112 S C -0.765 173.800 174.600 -0.059 0.000 1.144 112 S CA -0.577 57.624 58.200 0.003 0.000 0.849 112 S CB 2.101 65.319 63.200 0.030 0.000 1.103 112 S HN 0.527 nan 8.310 nan 0.000 0.455 113 S N 2.119 117.759 115.700 -0.099 0.000 2.415 113 S HA 0.789 5.484 4.470 0.374 0.000 0.313 113 S C -0.236 174.232 174.600 -0.220 0.000 1.067 113 S CA -0.110 58.018 58.200 -0.120 0.000 1.099 113 S CB 0.320 63.467 63.200 -0.088 0.000 0.991 113 S HN 1.265 nan 8.310 nan 0.000 0.491 114 A N 3.299 125.940 122.820 -0.299 0.000 2.590 114 A HA 0.646 5.191 4.320 0.374 0.000 0.296 114 A C -1.351 175.987 177.584 -0.408 0.000 1.050 114 A CA -0.988 50.752 52.037 -0.495 0.000 0.697 114 A CB 1.116 19.495 19.000 -1.035 0.000 1.277 114 A HN 0.368 nan 8.150 nan 0.000 0.411 115 K N 0.823 121.074 120.400 -0.249 0.000 2.156 115 K HA 0.554 5.098 4.320 0.374 0.000 0.250 115 K C 0.238 176.918 176.600 0.132 0.000 0.955 115 K CA -0.379 55.885 56.287 -0.039 0.000 0.855 115 K CB 1.808 34.304 32.500 -0.008 0.000 1.101 115 K HN 0.921 nan 8.250 nan 0.000 0.434 116 T N 1.201 115.899 114.554 0.241 0.000 2.778 116 T HA 0.035 4.609 4.350 0.374 0.000 0.282 116 T C -0.428 174.441 174.700 0.282 0.000 0.983 116 T CA 0.590 62.890 62.100 0.333 0.000 1.193 116 T CB -0.425 68.554 68.868 0.185 0.000 0.938 116 T HN 0.414 nan 8.240 nan 0.000 0.523 117 T N 8.489 123.282 114.554 0.398 0.000 2.861 117 T HA 0.544 5.118 4.350 0.374 0.000 0.287 117 T C -2.740 172.161 174.700 0.335 0.000 1.003 117 T CA -1.118 61.160 62.100 0.297 0.000 0.977 117 T CB 2.003 71.005 68.868 0.224 0.000 0.996 117 T HN 0.389 nan 8.240 nan 0.000 0.448 118 P HA 0.359 nan 4.420 nan 0.000 0.277 118 P C -2.547 174.768 177.300 0.024 0.000 1.240 118 P CA -1.590 61.598 63.100 0.147 0.000 0.798 118 P CB 0.095 31.863 31.700 0.114 0.000 0.979 119 P HA 0.200 nan 4.420 nan 0.000 0.287 119 P C -0.894 176.338 177.300 -0.114 0.000 1.270 119 P CA -0.380 62.685 63.100 -0.057 0.000 0.844 119 P CB 0.994 32.590 31.700 -0.174 0.000 1.068 120 S N 0.546 116.156 115.700 -0.151 0.000 2.513 120 S HA 0.346 5.040 4.470 0.374 0.000 0.276 120 S C 0.107 174.369 174.600 -0.562 0.000 1.254 120 S CA -0.493 57.504 58.200 -0.338 0.000 1.053 120 S CB 0.452 63.437 63.200 -0.358 0.000 0.958 120 S HN 0.211 nan 8.310 nan 0.000 0.491 121 V N 4.445 124.028 119.914 -0.552 0.000 2.417 121 V HA 0.456 4.800 4.120 0.374 0.000 0.291 121 V C -1.379 174.462 176.094 -0.421 0.000 1.024 121 V CA -0.701 61.338 62.300 -0.435 0.000 0.861 121 V CB 0.737 32.428 31.823 -0.220 0.000 0.985 121 V HN 0.771 nan 8.190 nan 0.000 0.436 122 Y N 5.579 125.891 120.300 0.019 0.000 2.376 122 Y HA 0.564 5.338 4.550 0.374 0.000 0.340 122 Y C -2.305 173.621 175.900 0.043 0.000 0.965 122 Y CA -3.341 54.778 58.100 0.031 0.000 1.078 122 Y CB 1.992 40.473 38.460 0.035 0.000 1.193 122 Y HN 0.416 nan 8.280 nan 0.000 0.452 123 P HA 0.266 nan 4.420 nan 0.000 0.279 123 P C -0.950 176.439 177.300 0.149 0.000 1.239 123 P CA -0.145 63.054 63.100 0.164 0.000 0.789 123 P CB 1.507 33.297 31.700 0.150 0.000 0.933 124 L N 2.596 123.897 121.223 0.130 0.000 2.318 124 L HA 0.630 5.194 4.340 0.374 0.000 0.277 124 L C 0.355 177.240 176.870 0.024 0.000 1.008 124 L CA -0.658 54.232 54.840 0.083 0.000 0.846 124 L CB 1.444 43.554 42.059 0.086 0.000 1.220 124 L HN 0.377 nan 8.230 nan 0.000 0.423 125 A N 5.136 127.979 122.820 0.039 0.000 2.355 125 A HA 0.928 5.472 4.320 0.374 0.000 0.324 125 A C -2.371 175.243 177.584 0.050 0.000 1.117 125 A CA -1.305 50.746 52.037 0.023 0.000 0.785 125 A CB 0.872 19.983 19.000 0.184 0.000 1.254 125 A HN 0.480 nan 8.150 nan 0.000 0.453 126 P HA 0.318 nan 4.420 nan 0.000 0.272 126 P C 0.485 177.848 177.300 0.106 0.000 1.223 126 P CA 0.117 63.257 63.100 0.065 0.000 0.784 126 P CB 0.730 32.469 31.700 0.066 0.000 0.923 134 S N 0.738 116.449 115.700 0.019 0.000 2.348 134 S HA 0.108 4.802 4.470 0.374 0.000 0.221 134 S C 0.700 175.311 174.600 0.019 0.000 1.033 134 S CA 1.188 59.398 58.200 0.016 0.000 1.010 134 S CB 0.130 63.336 63.200 0.010 0.000 0.891 134 S HN 0.512 nan 8.310 nan 0.000 0.442 135 M N 0.234 119.843 119.600 0.016 0.000 2.761 135 M HA 0.586 5.290 4.480 0.374 0.000 0.305 135 M C -1.249 175.059 176.300 0.014 0.000 1.235 135 M CA -0.701 54.607 55.300 0.012 0.000 0.850 135 M CB 2.183 34.779 32.600 -0.008 0.000 1.744 135 M HN 0.041 nan 8.290 nan 0.000 0.480 136 V N 0.655 120.571 119.914 0.002 0.000 2.656 136 V HA 0.594 4.938 4.120 0.374 0.000 0.307 136 V C -0.965 175.062 176.094 -0.112 0.000 1.051 136 V CA -0.113 62.176 62.300 -0.017 0.000 0.893 136 V CB 2.241 34.103 31.823 0.065 0.000 0.999 136 V HN 0.900 nan 8.190 nan 0.000 0.426 137 T N 8.288 122.769 114.554 -0.123 0.000 2.795 137 T HA 0.665 5.239 4.350 0.374 0.000 0.282 137 T C -0.379 174.177 174.700 -0.241 0.000 0.980 137 T CA -0.190 61.809 62.100 -0.169 0.000 1.012 137 T CB 0.921 69.739 68.868 -0.084 0.000 0.936 137 T HN 0.566 nan 8.240 nan 0.000 0.457 138 L N 1.624 122.637 121.223 -0.349 0.000 2.279 138 L HA 0.968 5.532 4.340 0.374 0.000 0.262 138 L C 0.581 177.310 176.870 -0.234 0.000 1.019 138 L CA -1.056 53.562 54.840 -0.370 0.000 0.823 138 L CB 2.184 43.893 42.059 -0.583 0.000 1.358 138 L HN 0.806 nan 8.230 nan 0.000 0.432 139 G N -0.824 107.972 108.800 -0.007 0.000 2.645 139 G HA2 0.597 4.781 3.960 0.374 0.000 0.292 139 G HA3 0.597 4.781 3.960 0.374 0.000 0.292 139 G C -2.230 172.917 174.900 0.412 0.000 1.415 139 G CA -0.328 44.920 45.100 0.247 0.000 0.785 139 G HN 0.582 nan 8.290 nan 0.000 0.483 140 c N -0.322 118.514 118.600 0.392 0.000 2.608 140 c HA 0.659 5.453 4.570 0.374 0.000 0.325 140 c C -0.781 173.402 174.090 0.156 0.000 1.147 140 c CA -0.595 55.855 56.329 0.203 0.000 1.359 140 c CB 0.826 43.339 42.510 0.004 0.000 1.912 140 c HN 0.777 nan 8.230 nan 0.000 0.466 141 L N 4.848 126.152 121.223 0.135 0.000 2.296 141 L HA 0.756 5.320 4.340 0.374 0.000 0.286 141 L C -0.655 176.242 176.870 0.046 0.000 1.023 141 L CA 0.108 55.029 54.840 0.134 0.000 0.812 141 L CB 1.392 43.580 42.059 0.215 0.000 1.223 141 L HN 0.494 nan 8.230 nan 0.000 0.421 142 V N 5.764 125.708 119.914 0.051 0.000 2.293 142 V HA 0.465 4.809 4.120 0.374 0.000 0.275 142 V C -0.049 176.125 176.094 0.134 0.000 1.021 142 V CA -0.677 61.626 62.300 0.006 0.000 0.815 142 V CB 0.922 32.724 31.823 -0.035 0.000 1.025 142 V HN 0.772 nan 8.190 nan 0.000 0.448 143 K N 3.059 123.494 120.400 0.060 0.000 2.259 143 K HA 0.661 5.205 4.320 0.374 0.000 0.249 143 K C 0.819 177.483 176.600 0.107 0.000 0.942 143 K CA 0.105 56.460 56.287 0.112 0.000 0.816 143 K CB 1.745 34.327 32.500 0.136 0.000 1.155 143 K HN 0.866 nan 8.250 nan 0.000 0.428 144 G N 2.780 111.626 108.800 0.077 0.000 2.323 144 G HA2 -0.286 3.898 3.960 0.374 0.000 0.292 144 G HA3 -0.286 3.898 3.960 0.374 0.000 0.292 144 G C -0.597 174.358 174.900 0.092 0.000 1.040 144 G CA 1.167 46.294 45.100 0.046 0.000 0.942 144 G HN 0.644 nan 8.290 nan 0.000 0.506 145 Y N -2.189 118.138 120.300 0.045 0.000 2.568 145 Y HA 0.891 5.665 4.550 0.373 0.000 0.327 145 Y C -0.371 175.680 175.900 0.253 0.000 1.163 145 Y CA -2.915 55.195 58.100 0.017 0.000 1.219 145 Y CB 1.435 39.739 38.460 -0.260 0.000 1.308 145 Y HN 0.532 nan 8.280 nan 0.000 0.503 146 F N 2.306 122.444 119.950 0.313 0.000 2.704 146 F HA 0.537 5.287 4.527 0.371 0.000 0.312 146 F C -3.128 172.948 175.800 0.461 0.000 1.108 146 F CA -1.855 56.361 58.000 0.359 0.000 1.005 146 F CB 1.982 41.103 39.000 0.200 0.000 1.277 146 F HN 0.484 nan 8.300 nan 0.000 0.445 147 P HA 0.271 nan 4.420 nan 0.000 0.325 147 P C -0.969 176.204 177.300 -0.212 0.000 1.298 147 P CA -0.247 62.198 63.100 -1.092 0.000 0.771 147 P CB 1.265 32.179 31.700 -1.310 0.000 1.389 148 E N 0.205 120.158 120.200 -0.412 0.000 2.392 148 E HA 0.231 4.805 4.350 0.374 0.000 0.259 148 E C -1.658 174.872 176.600 -0.116 0.000 1.108 148 E CA -0.846 55.419 56.400 -0.225 0.000 0.916 148 E CB -0.079 29.357 29.700 -0.440 0.000 0.989 148 E HN 0.438 nan 8.360 nan 0.000 0.432 149 P HA 0.404 nan 4.420 nan 0.000 0.330 149 P C -0.921 176.362 177.300 -0.029 0.000 1.274 149 P CA -0.517 62.562 63.100 -0.033 0.000 0.802 149 P CB 1.173 32.836 31.700 -0.061 0.000 1.384 150 V N -4.702 115.126 119.914 -0.143 0.000 3.040 150 V HA 0.787 5.131 4.120 0.374 0.000 0.312 150 V C -0.609 175.390 176.094 -0.158 0.000 1.115 150 V CA -0.606 61.541 62.300 -0.255 0.000 0.998 150 V CB 1.339 32.779 31.823 -0.638 0.000 1.042 150 V HN 0.546 nan 8.190 nan 0.000 0.433 151 T N 1.531 115.995 114.554 -0.149 0.000 2.829 151 T HA 0.771 5.345 4.350 0.374 0.000 0.280 151 T C -0.744 173.866 174.700 -0.150 0.000 0.999 151 T CA -0.504 61.526 62.100 -0.118 0.000 0.983 151 T CB 1.680 70.491 68.868 -0.094 0.000 0.968 151 T HN 0.789 nan 8.240 nan 0.000 0.446 152 V N 2.479 122.310 119.914 -0.139 0.000 2.623 152 V HA 0.751 5.095 4.120 0.374 0.000 0.304 152 V C 0.049 176.020 176.094 -0.205 0.000 1.054 152 V CA -0.676 61.496 62.300 -0.213 0.000 0.882 152 V CB 1.955 33.661 31.823 -0.195 0.000 1.002 152 V HN 1.057 nan 8.190 nan 0.000 0.424 153 T N 2.750 117.123 114.554 -0.302 0.000 2.907 153 T HA 0.723 5.298 4.350 0.374 0.000 0.290 153 T C -2.100 172.377 174.700 -0.373 0.000 1.066 153 T CA -0.467 61.515 62.100 -0.197 0.000 1.012 153 T CB 1.802 70.612 68.868 -0.097 0.000 1.184 153 T HN 0.518 nan 8.240 nan 0.000 0.522 154 W N 2.358 123.642 121.300 -0.028 0.000 2.463 154 W HA 0.498 5.383 4.660 0.374 0.000 0.316 154 W C 0.023 176.533 176.519 -0.016 0.000 1.004 154 W CA -0.551 56.779 57.345 -0.024 0.000 1.309 154 W CB 0.704 30.143 29.460 -0.035 0.000 1.288 154 W HN 0.844 nan 8.180 nan 0.000 0.423 155 N N 1.899 120.704 118.700 0.175 0.000 2.780 155 N HA -0.208 4.756 4.740 0.374 0.000 0.247 155 N C -0.166 175.385 175.510 0.068 0.000 1.076 155 N CA 1.400 54.520 53.050 0.117 0.000 0.688 155 N CB -1.781 36.787 38.487 0.135 0.000 0.957 155 N HN 0.427 nan 8.380 nan 0.000 0.551 156 S N -1.645 114.074 115.700 0.031 0.000 3.484 156 S HA -0.075 4.619 4.470 0.374 0.000 0.384 156 S C 1.512 176.126 174.600 0.023 0.000 0.932 156 S CA 1.778 59.985 58.200 0.011 0.000 1.293 156 S CB -1.519 61.687 63.200 0.009 0.000 0.919 156 S HN 1.573 nan 8.310 nan 0.000 0.540 157 G N 0.350 109.170 108.800 0.033 0.000 2.322 157 G HA2 -0.450 3.734 3.960 0.374 0.000 0.264 157 G HA3 -0.450 3.734 3.960 0.374 0.000 0.264 157 G C 1.258 176.186 174.900 0.046 0.000 0.992 157 G CA 1.428 46.550 45.100 0.037 0.000 0.624 157 G HN 1.284 nan 8.290 nan 0.000 0.543 158 S N -0.412 115.318 115.700 0.050 0.000 2.368 158 S HA 0.017 4.711 4.470 0.374 0.000 0.226 158 S C 1.328 175.958 174.600 0.049 0.000 1.044 158 S CA 1.430 59.658 58.200 0.046 0.000 1.062 158 S CB -0.203 63.028 63.200 0.051 0.000 0.931 158 S HN 0.577 nan 8.310 nan 0.000 0.440 159 L N 1.624 122.895 121.223 0.080 0.000 2.278 159 L HA 0.258 4.822 4.340 0.374 0.000 0.287 159 L C 0.650 177.560 176.870 0.067 0.000 1.072 159 L CA -0.369 54.509 54.840 0.063 0.000 0.819 159 L CB 1.524 43.637 42.059 0.089 0.000 1.176 159 L HN 0.243 nan 8.230 nan 0.000 0.435 160 S N -0.570 115.140 115.700 0.016 0.000 2.830 160 S HA 0.069 4.764 4.470 0.374 0.000 0.249 160 S C 0.548 175.125 174.600 -0.040 0.000 1.084 160 S CA -0.229 57.976 58.200 0.008 0.000 0.852 160 S CB 0.618 63.819 63.200 0.002 0.000 0.802 160 S HN 0.693 nan 8.310 nan 0.000 0.481 161 S N 0.670 116.335 115.700 -0.060 0.000 2.610 161 S HA 0.595 5.289 4.470 0.374 0.000 0.273 161 S C 1.154 175.666 174.600 -0.148 0.000 1.274 161 S CA 0.170 58.313 58.200 -0.095 0.000 1.023 161 S CB 0.980 64.138 63.200 -0.070 0.000 0.962 161 S HN 0.992 nan 8.310 nan 0.000 0.523 162 G N 0.059 108.737 108.800 -0.203 0.000 2.162 162 G HA2 -0.220 3.965 3.960 0.374 0.000 0.260 162 G HA3 -0.220 3.965 3.960 0.374 0.000 0.260 162 G C -0.040 174.636 174.900 -0.373 0.000 0.976 162 G CA 0.080 45.023 45.100 -0.262 0.000 0.655 162 G HN 1.072 nan 8.290 nan 0.000 0.533 163 V N 1.725 121.422 119.914 -0.362 0.000 2.539 163 V HA 0.646 4.990 4.120 0.374 0.000 0.292 163 V C 0.024 175.877 176.094 -0.402 0.000 1.045 163 V CA -0.777 61.339 62.300 -0.307 0.000 0.945 163 V CB 1.664 33.438 31.823 -0.082 0.000 0.993 163 V HN 0.341 nan 8.190 nan 0.000 0.464 164 H N 1.827 120.840 119.070 -0.095 0.000 3.013 164 H HA 0.399 5.179 4.556 0.373 0.000 0.326 164 H C -0.635 174.531 175.328 -0.271 0.000 0.973 164 H CA -0.387 55.511 56.048 -0.251 0.000 1.369 164 H CB 1.980 31.534 29.762 -0.348 0.000 1.598 164 H HN 0.567 nan 8.280 nan 0.000 0.518 165 T N 5.002 119.473 114.554 -0.138 0.000 2.758 165 T HA 0.333 4.907 4.350 0.374 0.000 0.285 165 T C 0.193 174.784 174.700 -0.182 0.000 0.981 165 T CA -0.506 61.571 62.100 -0.039 0.000 0.965 165 T CB 0.160 69.056 68.868 0.046 0.000 0.927 165 T HN 0.150 nan 8.240 nan 0.000 0.448 166 F N 3.641 123.655 119.950 0.106 0.000 2.375 166 F HA 0.423 5.173 4.527 0.373 0.000 0.333 166 F C -1.763 174.083 175.800 0.077 0.000 1.104 166 F CA -2.579 55.468 58.000 0.079 0.000 1.149 166 F CB -0.033 39.009 39.000 0.069 0.000 1.190 166 F HN 0.324 nan 8.300 nan 0.000 0.533 167 P HA 0.173 nan 4.420 nan 0.000 0.269 167 P C -0.891 176.520 177.300 0.185 0.000 1.209 167 P CA -0.338 62.856 63.100 0.157 0.000 0.776 167 P CB 0.497 32.270 31.700 0.122 0.000 0.876 168 A N 2.753 125.673 122.820 0.166 0.000 2.462 168 A HA 0.334 4.878 4.320 0.374 0.000 0.243 168 A C -0.097 177.622 177.584 0.225 0.000 1.076 168 A CA 0.003 52.165 52.037 0.209 0.000 0.773 168 A CB -0.078 19.031 19.000 0.182 0.000 1.010 168 A HN 0.388 nan 8.150 nan 0.000 0.493 169 V N 3.086 123.124 119.914 0.206 0.000 2.513 169 V HA 0.347 4.691 4.120 0.374 0.000 0.299 169 V C -0.374 175.770 176.094 0.085 0.000 1.035 169 V CA -0.592 61.794 62.300 0.143 0.000 0.889 169 V CB 1.550 33.419 31.823 0.076 0.000 0.988 169 V HN 0.803 nan 8.190 nan 0.000 0.440 170 L N 4.762 125.978 121.223 -0.012 0.000 2.260 170 L HA 0.552 5.116 4.340 0.374 0.000 0.289 170 L C -0.278 176.486 176.870 -0.177 0.000 1.057 170 L CA 0.701 55.368 54.840 -0.288 0.000 0.811 170 L CB 0.855 42.715 42.059 -0.332 0.000 1.184 170 L HN 0.822 nan 8.230 nan 0.000 0.429 171 Q N 2.758 122.444 119.800 -0.189 0.000 2.331 171 Q HA 0.377 4.941 4.340 0.374 0.000 0.272 171 Q C -0.066 175.861 176.000 -0.121 0.000 1.062 171 Q CA -0.492 55.243 55.803 -0.114 0.000 0.806 171 Q CB 1.866 30.564 28.738 -0.066 0.000 1.312 171 Q HN 0.691 nan 8.270 nan 0.000 0.431 172 S N 3.208 118.853 115.700 -0.092 0.000 3.549 172 S HA -0.212 4.482 4.470 0.374 0.000 0.366 172 S C -0.212 174.321 174.600 -0.112 0.000 1.012 172 S CA 1.266 59.416 58.200 -0.083 0.000 1.141 172 S CB -1.105 62.059 63.200 -0.060 0.000 0.910 172 S HN 1.018 nan 8.310 nan 0.000 0.471 173 D N -1.914 118.398 120.400 -0.147 0.000 2.946 173 D HA -0.175 4.690 4.640 0.374 0.000 0.202 173 D C -0.141 176.022 176.300 -0.228 0.000 1.068 173 D CA 1.873 55.764 54.000 -0.181 0.000 1.011 173 D CB -0.775 39.932 40.800 -0.155 0.000 1.105 173 D HN 0.650 nan 8.370 nan 0.000 0.425 174 L N -0.533 120.545 121.223 -0.242 0.000 2.333 174 L HA 0.550 5.114 4.340 0.374 0.000 0.263 174 L C -0.260 176.360 176.870 -0.418 0.000 1.014 174 L CA -1.093 53.601 54.840 -0.243 0.000 0.820 174 L CB 1.335 43.328 42.059 -0.110 0.000 1.352 174 L HN -0.190 nan 8.230 nan 0.000 0.421 175 Y N -0.229 119.873 120.300 -0.330 0.000 2.352 175 Y HA 0.493 5.267 4.550 0.372 0.000 0.326 175 Y C 0.239 175.854 175.900 -0.474 0.000 1.166 175 Y CA -0.361 57.438 58.100 -0.503 0.000 1.182 175 Y CB 1.924 39.839 38.460 -0.907 0.000 1.216 175 Y HN 0.347 nan 8.280 nan 0.000 0.474 176 T N 4.589 119.138 114.554 -0.009 0.000 2.886 176 T HA 0.628 5.202 4.350 0.374 0.000 0.292 176 T C -1.452 173.374 174.700 0.211 0.000 1.012 176 T CA -0.696 61.472 62.100 0.113 0.000 0.982 176 T CB 1.184 70.096 68.868 0.073 0.000 1.018 176 T HN 0.581 nan 8.240 nan 0.000 0.451 177 L N 2.280 123.670 121.223 0.278 0.000 2.424 177 L HA 0.905 5.469 4.340 0.374 0.000 0.258 177 L C -0.984 176.006 176.870 0.199 0.000 0.995 177 L CA -0.482 54.510 54.840 0.253 0.000 0.821 177 L CB 2.114 44.349 42.059 0.294 0.000 1.383 177 L HN 0.809 nan 8.230 nan 0.000 0.410 178 S N 1.316 117.157 115.700 0.234 0.000 2.595 178 S HA 0.818 5.512 4.470 0.374 0.000 0.281 178 S C -0.992 173.851 174.600 0.406 0.000 1.117 178 S CA -0.629 57.715 58.200 0.240 0.000 0.873 178 S CB 1.801 65.079 63.200 0.131 0.000 1.108 178 S HN 0.773 nan 8.310 nan 0.000 0.477 179 S N 0.722 116.661 115.700 0.398 0.000 2.548 179 S HA 0.780 5.474 4.470 0.374 0.000 0.276 179 S C -0.872 174.053 174.600 0.543 0.000 1.129 179 S CA -0.338 58.154 58.200 0.488 0.000 0.931 179 S CB 1.285 64.734 63.200 0.416 0.000 1.068 179 S HN 1.512 nan 8.310 nan 0.000 0.480 180 S N 2.468 118.420 115.700 0.420 0.000 2.600 180 S HA 0.894 5.589 4.470 0.374 0.000 0.300 180 S C -0.957 173.517 174.600 -0.211 0.000 1.087 180 S CA -0.753 57.537 58.200 0.150 0.000 0.965 180 S CB 1.608 64.938 63.200 0.217 0.000 1.089 180 S HN 1.145 nan 8.310 nan 0.000 0.496 181 V N 1.175 120.747 119.914 -0.570 0.000 2.888 181 V HA 0.711 5.055 4.120 0.374 0.000 0.309 181 V C -1.135 174.671 176.094 -0.481 0.000 1.114 181 V CA -0.163 61.687 62.300 -0.751 0.000 0.940 181 V CB 2.340 33.246 31.823 -1.528 0.000 1.021 181 V HN 1.163 nan 8.190 nan 0.000 0.426 182 T N 5.668 120.023 114.554 -0.331 0.000 2.823 182 T HA 0.756 5.331 4.350 0.374 0.000 0.279 182 T C -0.576 174.010 174.700 -0.190 0.000 0.998 182 T CA -0.310 61.661 62.100 -0.215 0.000 0.994 182 T CB 1.431 70.225 68.868 -0.125 0.000 0.960 182 T HN 1.193 nan 8.240 nan 0.000 0.448 183 V N 0.802 120.630 119.914 -0.143 0.000 3.114 183 V HA 0.783 5.128 4.120 0.374 0.000 0.308 183 V C -3.229 172.851 176.094 -0.023 0.000 1.168 183 V CA -3.409 58.842 62.300 -0.082 0.000 1.015 183 V CB 1.855 33.635 31.823 -0.071 0.000 1.050 183 V HN 0.490 nan 8.190 nan 0.000 0.433 184 P HA 0.193 nan 4.420 nan 0.000 0.267 184 P C 1.060 178.394 177.300 0.056 0.000 1.205 184 P CA 0.504 63.617 63.100 0.021 0.000 0.765 184 P CB 0.990 32.701 31.700 0.018 0.000 0.828 185 S N 0.830 116.565 115.700 0.059 0.000 2.462 185 S HA -0.155 4.539 4.470 0.374 0.000 0.243 185 S C 1.217 175.867 174.600 0.083 0.000 1.003 185 S CA 1.253 59.507 58.200 0.090 0.000 0.970 185 S CB -0.921 62.319 63.200 0.067 0.000 0.762 185 S HN 0.348 nan 8.310 nan 0.000 0.510 186 S N 0.781 116.515 115.700 0.058 0.000 2.685 186 S HA 0.248 4.942 4.470 0.374 0.000 0.240 186 S C 0.760 175.391 174.600 0.052 0.000 0.967 186 S CA 0.058 58.283 58.200 0.042 0.000 1.009 186 S CB 0.048 63.263 63.200 0.026 0.000 0.776 186 S HN 0.689 nan 8.310 nan 0.000 0.467 187 T N -0.560 114.048 114.554 0.090 0.000 3.028 187 T HA 0.165 4.739 4.350 0.374 0.000 0.250 187 T C -0.259 174.549 174.700 0.180 0.000 0.979 187 T CA -0.173 61.993 62.100 0.109 0.000 1.004 187 T CB 0.337 69.267 68.868 0.102 0.000 1.120 187 T HN 0.562 nan 8.240 nan 0.000 0.482 188 W N 2.140 123.438 121.300 -0.003 0.000 2.819 188 W HA 0.488 5.372 4.660 0.374 0.000 0.337 188 W C -2.616 173.905 176.519 0.004 0.000 1.077 188 W CA -2.163 55.184 57.345 0.004 0.000 1.226 188 W CB 1.700 31.160 29.460 0.000 0.000 1.419 188 W HN -0.141 nan 8.180 nan 0.000 0.502 189 P HA -0.127 nan 4.420 nan 0.000 0.221 189 P C 1.588 178.637 177.300 -0.418 0.000 1.150 189 P CA 1.757 64.194 63.100 -1.106 0.000 0.800 189 P CB 0.334 31.434 31.700 -1.000 0.000 0.787 190 S N -0.380 115.193 115.700 -0.213 0.000 2.427 190 S HA -0.205 4.489 4.470 0.374 0.000 0.261 190 S C 0.958 175.531 174.600 -0.045 0.000 1.091 190 S CA 1.474 59.617 58.200 -0.095 0.000 1.251 190 S CB -0.944 62.232 63.200 -0.041 0.000 1.160 190 S HN 0.270 nan 8.310 nan 0.000 0.436 191 E N 1.250 121.461 120.200 0.018 0.000 2.283 191 E HA 0.369 4.943 4.350 0.374 0.000 0.271 191 E C -0.051 176.631 176.600 0.136 0.000 1.031 191 E CA -0.107 56.333 56.400 0.066 0.000 0.868 191 E CB 0.864 30.613 29.700 0.082 0.000 1.094 191 E HN 0.212 nan 8.360 nan 0.000 0.401 192 T N 0.743 115.378 114.554 0.135 0.000 2.860 192 T HA 0.295 4.870 4.350 0.374 0.000 0.299 192 T C -0.081 174.774 174.700 0.259 0.000 1.045 192 T CA -0.252 61.967 62.100 0.197 0.000 1.071 192 T CB 0.523 69.470 68.868 0.132 0.000 0.985 192 T HN 0.119 nan 8.240 nan 0.000 0.537 193 V N 2.540 122.642 119.914 0.315 0.000 2.610 193 V HA 0.452 4.796 4.120 0.374 0.000 0.298 193 V C -0.272 175.986 176.094 0.274 0.000 1.067 193 V CA -0.767 61.693 62.300 0.267 0.000 0.894 193 V CB 2.161 34.079 31.823 0.158 0.000 1.015 193 V HN 1.007 nan 8.190 nan 0.000 0.432 194 T N 3.306 118.017 114.554 0.261 0.000 2.893 194 T HA 0.444 5.018 4.350 0.374 0.000 0.293 194 T C -0.358 174.364 174.700 0.038 0.000 1.027 194 T CA -0.472 61.723 62.100 0.158 0.000 0.988 194 T CB 1.571 70.484 68.868 0.075 0.000 1.043 194 T HN 0.952 nan 8.240 nan 0.000 0.461 195 c N 2.603 121.030 118.600 -0.288 0.000 2.295 195 c HA 0.678 5.472 4.570 0.374 0.000 0.331 195 c C -0.005 173.786 174.090 -0.499 0.000 1.280 195 c CA -1.226 54.552 56.329 -0.917 0.000 1.746 195 c CB -1.259 40.288 42.510 -1.605 0.000 2.328 195 c HN 0.879 nan 8.230 nan 0.000 0.521 196 N N 2.499 120.937 118.700 -0.436 0.000 2.437 196 N HA 0.474 5.438 4.740 0.374 0.000 0.243 196 N C -0.677 174.671 175.510 -0.270 0.000 1.041 196 N CA -0.346 52.548 53.050 -0.259 0.000 0.940 196 N CB 1.358 39.744 38.487 -0.169 0.000 1.133 196 N HN 0.656 nan 8.380 nan 0.000 0.506 197 V N 1.488 121.263 119.914 -0.232 0.000 2.439 197 V HA 0.721 5.065 4.120 0.374 0.000 0.282 197 V C 0.018 176.020 176.094 -0.154 0.000 1.039 197 V CA -0.663 61.508 62.300 -0.215 0.000 0.913 197 V CB 1.061 32.752 31.823 -0.220 0.000 0.983 197 V HN 0.735 nan 8.190 nan 0.000 0.460 198 A N 3.521 126.257 122.820 -0.141 0.000 2.385 198 A HA 0.499 5.043 4.320 0.374 0.000 0.290 198 A C -0.607 176.942 177.584 -0.059 0.000 1.094 198 A CA -0.499 51.484 52.037 -0.089 0.000 0.729 198 A CB 0.541 19.492 19.000 -0.082 0.000 1.194 198 A HN 0.981 nan 8.150 nan 0.000 0.442 199 H N 4.955 123.928 119.070 -0.162 0.000 2.741 199 H HA 0.242 5.022 4.556 0.373 0.000 0.261 199 H C -1.950 173.315 175.328 -0.105 0.000 1.365 199 H CA -2.170 53.778 56.048 -0.168 0.000 1.266 199 H CB 0.881 30.547 29.762 -0.160 0.000 1.485 199 H HN 0.386 nan 8.280 nan 0.000 0.529 200 P HA -0.294 nan 4.420 nan 0.000 0.219 200 P C 1.460 178.612 177.300 -0.246 0.000 1.158 200 P CA 2.310 65.314 63.100 -0.159 0.000 0.895 200 P CB 0.192 31.822 31.700 -0.117 0.000 0.792 201 A N -0.238 122.334 122.820 -0.413 0.000 1.884 201 A HA -0.260 4.284 4.320 0.374 0.000 0.219 201 A C 2.173 179.580 177.584 -0.296 0.000 1.197 201 A CA 2.956 54.764 52.037 -0.382 0.000 0.637 201 A CB -1.620 17.088 19.000 -0.487 0.000 0.827 201 A HN 0.396 nan 8.150 nan 0.000 0.450 202 S N -2.235 113.238 115.700 -0.378 0.000 2.577 202 S HA 0.322 5.016 4.470 0.374 0.000 0.219 202 S C 0.605 175.157 174.600 -0.080 0.000 0.962 202 S CA 0.728 58.846 58.200 -0.137 0.000 0.921 202 S CB -0.121 63.073 63.200 -0.010 0.000 0.789 202 S HN 0.816 nan 8.310 nan 0.000 0.497 203 S N 1.087 116.723 115.700 -0.106 0.000 3.533 203 S HA -0.143 4.551 4.470 0.374 0.000 0.347 203 S C 0.270 174.849 174.600 -0.035 0.000 1.101 203 S CA 1.004 59.166 58.200 -0.063 0.000 1.009 203 S CB -2.285 60.888 63.200 -0.046 0.000 0.916 203 S HN 0.790 nan 8.310 nan 0.000 0.496 204 T N 1.901 116.445 114.554 -0.016 0.000 2.897 204 T HA 0.456 5.030 4.350 0.374 0.000 0.294 204 T C 0.247 174.938 174.700 -0.014 0.000 1.004 204 T CA -0.154 61.952 62.100 0.010 0.000 1.106 204 T CB 1.197 70.103 68.868 0.064 0.000 0.949 204 T HN 0.290 nan 8.240 nan 0.000 0.520 205 K N 2.774 123.158 120.400 -0.027 0.000 2.764 205 K HA 0.450 4.994 4.320 0.374 0.000 0.239 205 K C -1.517 175.053 176.600 -0.051 0.000 1.048 205 K CA -0.342 55.917 56.287 -0.046 0.000 1.057 205 K CB 0.823 33.299 32.500 -0.040 0.000 1.251 205 K HN 0.360 nan 8.250 nan 0.000 0.524 206 V N 2.842 122.714 119.914 -0.071 0.000 2.427 206 V HA 0.280 4.624 4.120 0.374 0.000 0.286 206 V C -0.653 175.388 176.094 -0.088 0.000 1.034 206 V CA -0.536 61.721 62.300 -0.072 0.000 0.893 206 V CB 1.678 33.450 31.823 -0.086 0.000 0.982 206 V HN 0.650 nan 8.190 nan 0.000 0.452 207 D N 3.442 123.803 120.400 -0.065 0.000 2.381 207 D HA 0.485 5.349 4.640 0.374 0.000 0.235 207 D C -0.417 175.856 176.300 -0.046 0.000 1.068 207 D CA -0.493 53.467 54.000 -0.066 0.000 0.832 207 D CB 1.409 42.185 40.800 -0.039 0.000 1.101 207 D HN 0.305 nan 8.370 nan 0.000 0.515 208 K N 2.204 122.567 120.400 -0.063 0.000 2.389 208 K HA 0.231 4.775 4.320 0.374 0.000 0.261 208 K C -0.705 175.913 176.600 0.030 0.000 1.014 208 K CA -0.759 55.519 56.287 -0.016 0.000 0.920 208 K CB 0.641 33.121 32.500 -0.033 0.000 1.149 208 K HN 0.175 nan 8.250 nan 0.000 0.444 209 K N 4.863 125.304 120.400 0.069 0.000 2.350 209 K HA 0.167 4.712 4.320 0.374 0.000 0.279 209 K C -0.345 176.356 176.600 0.168 0.000 1.027 209 K CA -0.437 55.923 56.287 0.122 0.000 0.969 209 K CB 0.502 33.070 32.500 0.114 0.000 0.954 209 K HN 0.514 nan 8.250 nan 0.000 0.474 210 I N 6.691 127.402 120.570 0.235 0.000 2.287 210 I HA 0.078 4.472 4.170 0.374 0.000 0.290 210 I C 0.130 176.527 176.117 0.466 0.000 1.069 210 I CA -0.532 60.928 61.300 0.267 0.000 1.237 210 I CB 0.229 38.312 38.000 0.140 0.000 1.418 210 I HN 0.342 nan 8.210 nan 0.000 0.481 211 V N 5.787 125.917 119.914 0.361 0.000 2.532 211 V HA 0.669 5.013 4.120 0.374 0.000 0.295 211 V C -2.490 173.834 176.094 0.382 0.000 1.041 211 V CA -2.299 60.206 62.300 0.341 0.000 0.926 211 V CB 1.210 33.134 31.823 0.167 0.000 0.992 211 V HN 0.438 nan 8.190 nan 0.000 0.457 212 P HA 0.374 nan 4.420 nan 0.000 0.268 212 P C -0.770 176.606 177.300 0.127 0.000 1.204 212 P CA 0.024 63.223 63.100 0.164 0.000 0.768 212 P CB 0.248 31.818 31.700 -0.216 0.000 0.842 213 R N 0.351 120.939 120.500 0.147 0.000 2.604 213 R HA 0.510 5.074 4.340 0.374 0.000 0.270 213 R C -1.570 174.777 176.300 0.077 0.000 1.052 213 R CA -0.927 55.228 56.100 0.092 0.000 0.902 213 R CB 1.200 31.557 30.300 0.095 0.000 1.233 213 R HN 0.142 nan 8.270 nan 0.000 0.455 214 D N 2.183 122.613 120.400 0.049 0.000 2.255 214 D HA 0.238 5.102 4.640 0.374 0.000 0.249 214 D C 0.657 176.978 176.300 0.036 0.000 1.078 214 D CA -0.298 53.726 54.000 0.040 0.000 0.896 214 D CB 1.288 42.103 40.800 0.026 0.000 1.194 214 D HN 0.690 nan 8.370 nan 0.000 0.429 215 C N 0.000 119.320 119.300 0.033 0.000 2.653 215 C HA 0.000 4.684 4.460 0.374 0.000 0.325 215 C CA 0.000 59.032 59.018 0.024 0.000 1.963 215 C CB 0.000 27.753 27.740 0.022 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568