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 1om3_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.717 29.700 0.029 0.000 0.812 2 V N 1.725 121.688 119.914 0.082 0.000 3.275 2 V HA -0.192 3.928 4.120 0.000 0.000 0.466 2 V C -1.237 174.935 176.094 0.130 0.000 0.682 2 V CA 0.699 63.079 62.300 0.132 0.000 2.001 2 V CB -0.591 31.200 31.823 -0.054 0.000 2.461 2 V HN 0.676 nan 8.190 nan 0.000 0.497 3 Q N 4.150 124.077 119.800 0.211 0.000 2.372 3 Q HA 0.865 5.205 4.340 0.000 0.000 0.273 3 Q C -1.163 174.943 176.000 0.177 0.000 1.078 3 Q CA -0.862 55.029 55.803 0.148 0.000 0.806 3 Q CB 2.960 31.750 28.738 0.088 0.000 1.332 3 Q HN 0.600 nan 8.270 nan 0.000 0.435 4 L N 1.216 122.520 121.223 0.134 0.000 2.346 4 L HA 0.708 5.048 4.340 0.000 0.000 0.274 4 L C -1.075 175.840 176.870 0.074 0.000 1.007 4 L CA -0.788 54.106 54.840 0.090 0.000 0.818 4 L CB 2.141 44.246 42.059 0.078 0.000 1.284 4 L HN 0.341 nan 8.230 nan 0.000 0.424 5 V N 1.067 121.013 119.914 0.054 0.000 2.482 5 V HA 0.444 4.564 4.120 0.000 0.000 0.295 5 V C -0.413 175.735 176.094 0.089 0.000 1.026 5 V CA -0.855 61.491 62.300 0.076 0.000 0.856 5 V CB 1.473 33.337 31.823 0.070 0.000 1.001 5 V HN 0.647 nan 8.190 nan 0.000 0.424 6 E N 2.304 122.574 120.200 0.117 0.000 2.349 6 E HA 0.668 5.018 4.350 0.000 0.000 0.265 6 E C 0.120 176.800 176.600 0.134 0.000 1.064 6 E CA -0.032 56.472 56.400 0.173 0.000 0.886 6 E CB 1.449 31.296 29.700 0.245 0.000 1.036 6 E HN 0.861 nan 8.360 nan 0.000 0.413 7 S N 0.304 116.083 115.700 0.131 0.000 2.579 7 S HA 0.668 5.138 4.470 0.000 0.000 0.272 7 S C 0.392 175.012 174.600 0.033 0.000 1.141 7 S CA -0.069 58.171 58.200 0.067 0.000 0.843 7 S CB 1.566 64.794 63.200 0.047 0.000 1.122 7 S HN 0.950 nan 8.310 nan 0.000 0.468 8 G N 0.645 109.444 108.800 -0.002 0.000 2.184 8 G HA2 -0.004 3.956 3.960 0.000 0.000 0.206 8 G HA3 -0.004 3.956 3.960 0.000 0.000 0.206 8 G C 0.795 175.652 174.900 -0.072 0.000 0.995 8 G CA 0.129 45.205 45.100 -0.041 0.000 0.651 8 G HN 1.516 nan 8.290 nan 0.000 0.511 9 G N -0.286 108.482 108.800 -0.053 0.000 2.699 9 G HA2 0.682 4.642 3.960 0.000 0.000 0.246 9 G HA3 0.682 4.642 3.960 0.000 0.000 0.246 9 G C 0.712 175.576 174.900 -0.061 0.000 1.219 9 G CA 1.156 46.215 45.100 -0.068 0.000 0.866 9 G HN 1.743 nan 8.290 nan 0.000 0.572 10 G N -1.392 107.371 108.800 -0.063 0.000 2.344 10 G HA2 0.418 4.378 3.960 0.000 0.000 0.282 10 G HA3 0.418 4.378 3.960 0.000 0.000 0.282 10 G C -1.974 172.893 174.900 -0.056 0.000 1.281 10 G CA -0.809 44.258 45.100 -0.054 0.000 0.877 10 G HN 0.803 nan 8.290 nan 0.000 0.494 11 L N 0.667 121.854 121.223 -0.060 0.000 2.295 11 L HA 0.799 5.139 4.340 0.000 0.000 0.285 11 L C 0.049 176.873 176.870 -0.076 0.000 1.035 11 L CA -0.779 54.024 54.840 -0.063 0.000 0.806 11 L CB 1.283 43.300 42.059 -0.070 0.000 1.214 11 L HN 0.538 nan 8.230 nan 0.000 0.426 12 V N 3.280 123.154 119.914 -0.068 0.000 2.876 12 V HA 0.531 4.651 4.120 0.000 0.000 0.312 12 V C -0.327 175.733 176.094 -0.056 0.000 1.085 12 V CA -1.278 60.984 62.300 -0.064 0.000 0.945 12 V CB 2.191 33.981 31.823 -0.055 0.000 1.017 12 V HN 0.545 nan 8.190 nan 0.000 0.428 13 K N 1.809 122.179 120.400 -0.051 0.000 2.143 13 K HA 0.709 5.029 4.320 0.000 0.000 0.272 13 K C 0.185 176.810 176.600 0.041 0.000 1.001 13 K CA -0.325 55.949 56.287 -0.021 0.000 0.915 13 K CB 1.764 34.231 32.500 -0.056 0.000 1.047 13 K HN 0.918 nan 8.250 nan 0.000 0.458 14 A N 1.086 123.934 122.820 0.047 0.000 2.565 14 A HA 0.288 4.608 4.320 0.000 0.000 0.237 14 A C 1.280 178.907 177.584 0.072 0.000 1.053 14 A CA 1.169 53.239 52.037 0.055 0.000 0.755 14 A CB -0.744 18.287 19.000 0.051 0.000 0.980 14 A HN 0.978 nan 8.150 nan 0.000 0.506 15 G N 1.395 110.231 108.800 0.059 0.000 2.225 15 G HA2 -0.031 3.929 3.960 0.000 0.000 0.254 15 G HA3 -0.031 3.929 3.960 0.000 0.000 0.254 15 G C 1.040 175.972 174.900 0.052 0.000 0.988 15 G CA 0.653 45.787 45.100 0.055 0.000 0.625 15 G HN 1.986 nan 8.290 nan 0.000 0.527 16 G N -0.421 108.412 108.800 0.056 0.000 2.563 16 G HA2 0.590 4.550 3.960 0.000 0.000 0.283 16 G HA3 0.590 4.550 3.960 0.000 0.000 0.283 16 G C -0.012 174.884 174.900 -0.005 0.000 1.309 16 G CA 0.732 45.859 45.100 0.044 0.000 1.022 16 G HN 0.953 nan 8.290 nan 0.000 0.501 17 S N -1.361 114.322 115.700 -0.029 0.000 2.568 17 S HA 0.692 5.162 4.470 0.000 0.000 0.293 17 S C -1.212 173.317 174.600 -0.118 0.000 1.089 17 S CA -0.381 57.768 58.200 -0.084 0.000 0.945 17 S CB 1.819 64.974 63.200 -0.074 0.000 1.077 17 S HN 0.583 nan 8.310 nan 0.000 0.485 18 L N 1.913 123.020 121.223 -0.194 0.000 2.505 18 L HA 0.725 5.065 4.340 0.000 0.000 0.259 18 L C -1.673 175.025 176.870 -0.286 0.000 0.952 18 L CA -0.308 54.401 54.840 -0.218 0.000 0.840 18 L CB 2.017 43.932 42.059 -0.240 0.000 1.358 18 L HN 0.608 nan 8.230 nan 0.000 0.409 19 I N 4.181 124.615 120.570 -0.228 0.000 2.465 19 I HA 0.579 4.749 4.170 0.000 0.000 0.291 19 I C -0.124 175.875 176.117 -0.197 0.000 1.014 19 I CA -0.712 60.453 61.300 -0.226 0.000 1.093 19 I CB 1.259 39.174 38.000 -0.141 0.000 1.267 19 I HN 0.506 nan 8.210 nan 0.000 0.431 20 L N 3.936 124.998 121.223 -0.269 0.000 2.330 20 L HA 0.819 5.159 4.340 0.000 0.000 0.271 20 L C 0.353 177.221 176.870 -0.003 0.000 1.013 20 L CA -0.445 54.274 54.840 -0.202 0.000 0.816 20 L CB 2.115 43.888 42.059 -0.477 0.000 1.287 20 L HN 0.848 nan 8.230 nan 0.000 0.435 21 S N 0.017 115.781 115.700 0.105 0.000 2.599 21 S HA 0.634 5.104 4.470 0.000 0.000 0.294 21 S C -1.010 173.735 174.600 0.240 0.000 1.094 21 S CA -0.791 57.452 58.200 0.071 0.000 0.931 21 S CB 2.019 65.095 63.200 -0.207 0.000 1.093 21 S HN 0.719 nan 8.310 nan 0.000 0.488 22 c N 1.981 120.673 118.600 0.154 0.000 2.396 22 c HA 0.891 5.461 4.570 0.000 0.000 0.321 22 c C 0.597 174.754 174.090 0.112 0.000 1.233 22 c CA 0.289 56.667 56.329 0.083 0.000 1.440 22 c CB 0.080 42.497 42.510 -0.156 0.000 2.110 22 c HN 1.217 nan 8.230 nan 0.000 0.473 23 G N 3.504 112.378 108.800 0.124 0.000 2.509 23 G HA2 0.769 4.729 3.960 0.000 0.000 0.328 23 G HA3 0.769 4.729 3.960 0.000 0.000 0.328 23 G C -0.650 174.180 174.900 -0.116 0.000 1.194 23 G CA -0.022 45.099 45.100 0.036 0.000 0.967 23 G HN 1.676 nan 8.290 nan 0.000 0.488 24 V N -2.707 117.043 119.914 -0.273 0.000 3.102 24 V HA 0.931 5.051 4.120 0.000 0.000 0.312 24 V C -0.308 175.618 176.094 -0.281 0.000 1.135 24 V CA -0.904 61.204 62.300 -0.320 0.000 1.022 24 V CB 1.662 33.054 31.823 -0.718 0.000 1.056 24 V HN 0.758 nan 8.190 nan 0.000 0.436 25 S N 1.620 117.209 115.700 -0.185 0.000 2.541 25 S HA 0.619 5.089 4.470 0.000 0.000 0.280 25 S C 0.016 174.619 174.600 0.007 0.000 1.112 25 S CA -0.220 57.922 58.200 -0.095 0.000 0.925 25 S CB 1.195 64.388 63.200 -0.012 0.000 1.067 25 S HN 1.123 nan 8.310 nan 0.000 0.479 26 N N 0.425 119.123 118.700 -0.003 0.000 2.863 26 N HA -0.184 4.556 4.740 0.000 0.000 0.245 26 N C -0.464 175.170 175.510 0.207 0.000 1.001 26 N CA 1.951 55.054 53.050 0.088 0.000 0.901 26 N CB -1.816 36.734 38.487 0.105 0.000 1.124 26 N HN 0.652 nan 8.380 nan 0.000 0.582 27 F N -1.745 118.175 119.950 -0.051 0.000 2.711 27 F HA 0.662 5.189 4.527 0.000 0.000 0.313 27 F C -0.566 175.209 175.800 -0.041 0.000 1.141 27 F CA -1.366 56.610 58.000 -0.039 0.000 0.941 27 F CB 1.029 39.989 39.000 -0.066 0.000 1.349 27 F HN -0.279 nan 8.300 nan 0.000 0.464 28 R N 1.400 121.914 120.500 0.022 0.000 2.407 28 R HA 0.487 4.827 4.340 0.000 0.000 0.303 28 R C 1.060 177.433 176.300 0.121 0.000 0.981 28 R CA -0.360 55.696 56.100 -0.074 0.000 0.905 28 R CB 2.048 32.359 30.300 0.019 0.000 1.099 28 R HN 0.798 nan 8.270 nan 0.000 0.459 29 I N -1.022 119.529 120.570 -0.032 0.000 2.676 29 I HA -0.154 4.016 4.170 0.000 0.000 0.259 29 I C 2.171 178.417 176.117 0.215 0.000 1.194 29 I CA 1.382 62.784 61.300 0.170 0.000 1.473 29 I CB -0.969 37.044 38.000 0.021 0.000 1.096 29 I HN 0.792 nan 8.210 nan 0.000 0.443 30 S N 2.397 118.168 115.700 0.117 0.000 2.392 30 S HA -0.125 4.345 4.470 0.000 0.000 0.232 30 S C 1.933 176.566 174.600 0.054 0.000 1.041 30 S CA 1.460 59.706 58.200 0.076 0.000 1.026 30 S CB -1.115 62.110 63.200 0.041 0.000 0.845 30 S HN 1.317 nan 8.310 nan 0.000 0.465 31 A N 0.394 123.227 122.820 0.021 0.000 2.337 31 A HA 0.404 4.724 4.320 0.000 0.000 0.227 31 A C -0.056 177.330 177.584 -0.329 0.000 1.259 31 A CA -0.416 51.531 52.037 -0.149 0.000 0.870 31 A CB -0.365 18.509 19.000 -0.209 0.000 0.927 31 A HN 0.696 nan 8.150 nan 0.000 0.497 32 H N -0.944 118.166 119.070 0.068 0.000 2.529 32 H HA 0.376 4.932 4.556 0.000 0.000 0.348 32 H C -0.282 175.081 175.328 0.058 0.000 1.079 32 H CA -0.351 55.732 56.048 0.057 0.000 1.198 32 H CB 1.335 31.146 29.762 0.082 0.000 1.521 32 H HN 0.057 nan 8.280 nan 0.000 0.514 33 T N 5.033 119.671 114.554 0.140 0.000 2.853 33 T HA 0.108 4.458 4.350 0.000 0.000 0.298 33 T C 0.233 175.010 174.700 0.128 0.000 0.978 33 T CA -0.066 62.107 62.100 0.121 0.000 1.152 33 T CB 0.003 68.926 68.868 0.092 0.000 0.914 33 T HN 0.265 nan 8.240 nan 0.000 0.539 34 M N 3.906 123.570 119.600 0.107 0.000 2.472 34 M HA 0.474 4.954 4.480 0.000 0.000 0.331 34 M C 0.138 176.452 176.300 0.023 0.000 1.170 34 M CA -0.678 54.642 55.300 0.034 0.000 1.009 34 M CB 1.538 34.148 32.600 0.016 0.000 1.672 34 M HN 0.544 nan 8.290 nan 0.000 0.453 35 N N 0.879 119.502 118.700 -0.130 0.000 2.329 35 N HA 0.482 5.222 4.740 0.000 0.000 0.282 35 N C -1.955 173.343 175.510 -0.354 0.000 1.198 35 N CA -0.465 52.534 53.050 -0.084 0.000 0.790 35 N CB 2.152 40.603 38.487 -0.061 0.000 1.579 35 N HN 0.555 nan 8.380 nan 0.000 0.475 36 W N 0.751 122.039 121.300 -0.020 0.000 2.587 36 W HA 0.637 5.297 4.660 -0.000 0.000 0.324 36 W C -0.430 176.063 176.519 -0.044 0.000 1.040 36 W CA -0.537 56.809 57.345 0.001 0.000 1.222 36 W CB 1.575 31.101 29.460 0.109 0.000 1.381 36 W HN 0.027 nan 8.180 nan 0.000 0.483 37 V N 3.468 123.520 119.914 0.230 0.000 3.007 37 V HA 0.652 4.772 4.120 0.000 0.000 0.311 37 V C -0.452 175.800 176.094 0.263 0.000 1.120 37 V CA -1.489 60.924 62.300 0.189 0.000 0.980 37 V CB 2.195 34.071 31.823 0.088 0.000 1.033 37 V HN 0.570 nan 8.190 nan 0.000 0.429 38 R N 2.107 122.673 120.500 0.110 0.000 2.744 38 R HA 0.784 5.124 4.340 0.000 0.000 0.279 38 R C -0.854 175.480 176.300 0.056 0.000 0.977 38 R CA -0.977 55.042 56.100 -0.133 0.000 0.906 38 R CB 2.384 32.250 30.300 -0.723 0.000 1.197 38 R HN 0.651 nan 8.270 nan 0.000 0.463 39 R N 2.563 123.116 120.500 0.087 0.000 2.229 39 R HA 0.268 4.608 4.340 0.000 0.000 0.332 39 R C 0.018 176.329 176.300 0.018 0.000 0.989 39 R CA -0.635 55.539 56.100 0.123 0.000 0.842 39 R CB 1.229 31.677 30.300 0.247 0.000 1.119 39 R HN 0.645 nan 8.270 nan 0.000 0.456 40 V N 2.305 122.232 119.914 0.020 0.000 3.170 40 V HA 0.589 4.709 4.120 0.000 0.000 0.309 40 V C -2.283 173.826 176.094 0.025 0.000 1.071 40 V CA -2.255 60.051 62.300 0.011 0.000 1.063 40 V CB 0.747 32.580 31.823 0.017 0.000 1.123 40 V HN 0.681 nan 8.190 nan 0.000 0.464 41 P HA 0.433 nan 4.420 nan 0.000 0.271 41 P C 0.794 178.108 177.300 0.024 0.000 1.216 41 P CA 1.323 64.438 63.100 0.025 0.000 0.771 41 P CB 0.884 32.598 31.700 0.023 0.000 0.864 42 G N 1.983 110.797 108.800 0.023 0.000 2.213 42 G HA2 -0.048 3.912 3.960 0.000 0.000 0.226 42 G HA3 -0.048 3.912 3.960 0.000 0.000 0.226 42 G C 0.810 175.724 174.900 0.023 0.000 0.992 42 G CA 0.218 45.331 45.100 0.022 0.000 0.632 42 G HN 1.046 nan 8.290 nan 0.000 0.511 43 G N -0.898 107.919 108.800 0.029 0.000 2.213 43 G HA2 0.256 4.216 3.960 0.000 0.000 0.226 43 G HA3 0.256 4.216 3.960 0.000 0.000 0.226 43 G C 1.395 176.316 174.900 0.035 0.000 0.992 43 G CA 0.976 46.094 45.100 0.029 0.000 0.632 43 G HN 2.106 nan 8.290 nan 0.000 0.511 44 G N 0.260 109.084 108.800 0.040 0.000 2.441 44 G HA2 0.538 4.498 3.960 0.000 0.000 0.243 44 G HA3 0.538 4.498 3.960 0.000 0.000 0.243 44 G C 0.275 175.219 174.900 0.074 0.000 1.281 44 G CA -0.187 44.944 45.100 0.053 0.000 0.854 44 G HN 0.668 nan 8.290 nan 0.000 0.560 45 L N 1.294 122.575 121.223 0.097 0.000 2.357 45 L HA 0.474 4.814 4.340 0.000 0.000 0.273 45 L C 0.290 177.260 176.870 0.165 0.000 1.080 45 L CA -0.355 54.574 54.840 0.148 0.000 0.803 45 L CB 1.380 43.548 42.059 0.182 0.000 1.174 45 L HN 0.501 nan 8.230 nan 0.000 0.443 46 E N 1.604 121.910 120.200 0.178 0.000 2.260 46 E HA 0.103 4.453 4.350 0.000 0.000 0.266 46 E C -1.597 175.149 176.600 0.242 0.000 0.887 46 E CA -0.706 55.804 56.400 0.185 0.000 0.777 46 E CB 1.985 31.742 29.700 0.094 0.000 1.205 46 E HN 0.422 nan 8.360 nan 0.000 0.414 47 W N 4.697 126.083 121.300 0.143 0.000 2.264 47 W HA 0.079 4.739 4.660 -0.000 0.000 0.331 47 W C -0.253 176.351 176.519 0.142 0.000 1.364 47 W CA 0.276 57.710 57.345 0.149 0.000 1.253 47 W CB 0.597 30.183 29.460 0.210 0.000 1.215 47 W HN 0.351 nan 8.180 nan 0.000 0.561 48 V N 4.780 124.349 119.914 -0.575 0.000 2.743 48 V HA 0.487 4.608 4.120 0.000 0.000 0.237 48 V C 0.702 176.285 176.094 -0.852 0.000 1.113 48 V CA 0.939 62.942 62.300 -0.495 0.000 1.141 48 V CB -0.508 31.352 31.823 0.061 0.000 0.873 48 V HN 0.737 nan 8.190 nan 0.000 0.486 49 A N -1.025 121.384 122.820 -0.685 0.000 2.605 49 A HA 0.764 5.084 4.320 0.000 0.000 0.294 49 A C -0.963 176.761 177.584 0.234 0.000 1.062 49 A CA -0.266 51.613 52.037 -0.264 0.000 0.682 49 A CB 1.823 20.861 19.000 0.062 0.000 1.278 49 A HN 0.073 nan 8.150 nan 0.000 0.410 50 S N -0.279 115.594 115.700 0.288 0.000 2.541 50 S HA 0.786 5.256 4.470 0.000 0.000 0.280 50 S C -0.831 173.869 174.600 0.166 0.000 1.112 50 S CA -0.316 58.088 58.200 0.341 0.000 0.925 50 S CB 1.603 65.078 63.200 0.459 0.000 1.067 50 S HN 1.703 nan 8.310 nan 0.000 0.479 51 I N 1.844 122.514 120.570 0.168 0.000 3.294 51 I HA 0.779 4.949 4.170 0.000 0.000 0.311 51 I C -0.167 176.038 176.117 0.147 0.000 1.111 51 I CA -0.672 60.715 61.300 0.146 0.000 0.976 51 I CB 1.739 39.831 38.000 0.152 0.000 1.260 51 I HN 0.958 nan 8.210 nan 0.000 0.474 52 T N 0.326 114.937 114.554 0.095 0.000 2.904 52 T HA 0.403 4.753 4.350 0.000 0.000 0.290 52 T C 0.595 175.331 174.700 0.060 0.000 1.018 52 T CA 0.471 62.612 62.100 0.069 0.000 1.075 52 T CB 0.951 69.844 68.868 0.041 0.000 0.986 52 T HN 1.549 nan 8.240 nan 0.000 0.523 53 S N 1.042 116.772 115.700 0.049 0.000 3.319 53 S HA -0.253 4.217 4.470 0.000 0.000 0.319 53 S C 1.005 175.625 174.600 0.033 0.000 1.236 53 S CA 0.873 59.094 58.200 0.036 0.000 0.964 53 S CB -2.308 60.904 63.200 0.018 0.000 1.040 53 S HN 1.416 nan 8.310 nan 0.000 0.620 54 S N -1.376 114.357 115.700 0.056 0.000 3.473 54 S HA -0.293 4.177 4.470 0.000 0.000 0.339 54 S C 1.466 176.068 174.600 0.003 0.000 1.148 54 S CA 1.553 59.788 58.200 0.057 0.000 0.969 54 S CB -2.271 60.968 63.200 0.065 0.000 0.936 54 S HN 1.162 nan 8.310 nan 0.000 0.530 55 T N -2.497 112.032 114.554 -0.041 0.000 2.788 55 T HA -0.040 4.310 4.350 0.000 0.000 0.268 55 T C 0.463 174.887 174.700 -0.460 0.000 1.044 55 T CA 1.125 63.077 62.100 -0.247 0.000 1.139 55 T CB -0.278 68.414 68.868 -0.293 0.000 0.867 55 T HN 0.575 nan 8.240 nan 0.000 0.454 56 Y N 0.676 121.008 120.300 0.053 0.000 2.477 56 Y HA 0.650 5.201 4.550 0.000 0.000 0.347 56 Y C 0.122 176.054 175.900 0.055 0.000 0.981 56 Y CA -1.521 56.614 58.100 0.057 0.000 1.033 56 Y CB 1.835 40.325 38.460 0.051 0.000 1.245 56 Y HN -0.119 nan 8.280 nan 0.000 0.455 57 R N 2.382 123.003 120.500 0.202 0.000 2.476 57 R HA 0.444 4.784 4.340 0.000 0.000 0.305 57 R C -1.796 174.468 176.300 -0.059 0.000 0.965 57 R CA -0.822 55.304 56.100 0.043 0.000 0.867 57 R CB 1.918 32.262 30.300 0.073 0.000 1.176 57 R HN 0.628 nan 8.270 nan 0.000 0.447 58 D N 2.437 122.730 120.400 -0.178 0.000 2.498 58 D HA 0.344 4.984 4.640 0.000 0.000 0.247 58 D C -0.860 175.308 176.300 -0.221 0.000 1.070 58 D CA -0.254 53.758 54.000 0.020 0.000 0.842 58 D CB 2.090 43.078 40.800 0.313 0.000 1.361 58 D HN 0.325 nan 8.370 nan 0.000 0.484 59 Y N 0.084 120.472 120.300 0.147 0.000 2.499 59 Y HA 0.509 5.059 4.550 -0.000 0.000 0.347 59 Y C 0.587 176.325 175.900 -0.270 0.000 0.987 59 Y CA -1.169 56.827 58.100 -0.174 0.000 1.044 59 Y CB 1.590 40.000 38.460 -0.083 0.000 1.245 59 Y HN 0.387 nan 8.280 nan 0.000 0.461 60 A N 1.184 123.717 122.820 -0.477 0.000 2.448 60 A HA 0.075 4.395 4.320 0.000 0.000 0.239 60 A C 0.791 178.354 177.584 -0.035 0.000 1.080 60 A CA -0.079 51.843 52.037 -0.191 0.000 0.779 60 A CB 0.128 18.977 19.000 -0.251 0.000 1.026 60 A HN 0.909 nan 8.150 nan 0.000 0.499 61 D N 1.253 121.677 120.400 0.041 0.000 2.123 61 D HA -0.133 4.507 4.640 0.000 0.000 0.196 61 D C 2.107 178.376 176.300 -0.051 0.000 0.992 61 D CA 2.136 56.147 54.000 0.019 0.000 0.833 61 D CB -0.326 40.501 40.800 0.044 0.000 0.954 61 D HN 0.657 nan 8.370 nan 0.000 0.455 62 A N 0.142 122.915 122.820 -0.078 0.000 2.178 62 A HA -0.053 4.267 4.320 0.000 0.000 0.218 62 A C 2.073 179.508 177.584 -0.248 0.000 1.157 62 A CA 1.554 53.518 52.037 -0.123 0.000 0.689 62 A CB -0.219 18.723 19.000 -0.095 0.000 0.787 62 A HN 0.268 nan 8.150 nan 0.000 0.465 63 V N -4.359 115.351 119.914 -0.341 0.000 3.556 63 V HA 0.297 4.417 4.120 0.000 0.000 0.287 63 V C 0.558 176.415 176.094 -0.395 0.000 1.422 63 V CA -0.132 61.800 62.300 -0.612 0.000 1.038 63 V CB -0.568 30.520 31.823 -1.226 0.000 0.850 63 V HN 0.273 nan 8.190 nan 0.000 0.437 64 K N 1.431 121.696 120.400 -0.225 0.000 2.484 64 K HA 0.364 4.685 4.320 0.000 0.000 0.280 64 K C 1.358 177.848 176.600 -0.184 0.000 1.013 64 K CA 1.310 57.480 56.287 -0.194 0.000 1.029 64 K CB 0.240 32.710 32.500 -0.051 0.000 0.902 64 K HN 0.795 nan 8.250 nan 0.000 0.481 65 G N 3.679 112.340 108.800 -0.231 0.000 2.241 65 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 65 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 65 G C 0.870 175.707 174.900 -0.106 0.000 0.998 65 G CA 0.373 45.387 45.100 -0.143 0.000 0.621 65 G HN 0.710 nan 8.290 nan 0.000 0.519 66 R N -1.308 119.137 120.500 -0.091 0.000 2.257 66 R HA 0.392 4.732 4.340 0.000 0.000 0.195 66 R C 0.120 176.566 176.300 0.244 0.000 0.921 66 R CA 0.267 56.406 56.100 0.064 0.000 1.069 66 R CB 0.398 30.762 30.300 0.108 0.000 1.115 66 R HN 0.264 nan 8.270 nan 0.000 0.571 67 F N 0.608 120.413 119.950 -0.242 0.000 2.492 67 F HA 0.440 4.967 4.527 0.000 0.000 0.327 67 F C 0.202 175.841 175.800 -0.269 0.000 1.079 67 F CA -1.114 56.767 58.000 -0.198 0.000 0.967 67 F CB 2.027 40.965 39.000 -0.102 0.000 1.169 67 F HN -0.315 nan 8.300 nan 0.000 0.472 68 T N 1.954 116.565 114.554 0.095 0.000 2.881 68 T HA 0.498 4.848 4.350 0.000 0.000 0.290 68 T C -1.216 173.649 174.700 0.275 0.000 1.000 68 T CA -0.568 61.646 62.100 0.189 0.000 0.978 68 T CB 2.099 71.008 68.868 0.069 0.000 0.997 68 T HN 0.426 nan 8.240 nan 0.000 0.443 69 V N 2.690 122.862 119.914 0.429 0.000 2.547 69 V HA 0.832 4.952 4.120 0.000 0.000 0.299 69 V C -0.670 175.591 176.094 0.277 0.000 1.040 69 V CA -0.060 62.431 62.300 0.318 0.000 0.913 69 V CB 1.895 33.906 31.823 0.313 0.000 0.992 69 V HN 0.971 nan 8.190 nan 0.000 0.449 70 S N 5.660 121.541 115.700 0.302 0.000 2.569 70 S HA 0.722 5.192 4.470 0.000 0.000 0.280 70 S C -0.960 173.836 174.600 0.327 0.000 1.111 70 S CA -0.873 57.491 58.200 0.274 0.000 0.887 70 S CB 1.862 65.199 63.200 0.229 0.000 1.095 70 S HN 0.962 nan 8.310 nan 0.000 0.476 71 R N 0.549 121.203 120.500 0.256 0.000 2.854 71 R HA 0.749 5.089 4.340 0.000 0.000 0.271 71 R C -1.943 174.497 176.300 0.234 0.000 0.996 71 R CA -0.797 55.445 56.100 0.238 0.000 0.961 71 R CB 1.304 31.703 30.300 0.165 0.000 1.182 71 R HN 0.479 nan 8.270 nan 0.000 0.479 72 D N 0.907 121.444 120.400 0.229 0.000 2.389 72 D HA 0.174 4.814 4.640 0.000 0.000 0.256 72 D C -0.559 175.814 176.300 0.121 0.000 1.239 72 D CA -0.462 53.669 54.000 0.219 0.000 0.925 72 D CB 1.332 42.353 40.800 0.369 0.000 1.145 72 D HN 0.498 nan 8.370 nan 0.000 0.542 73 D N 2.552 123.001 120.400 0.082 0.000 2.224 73 D HA -0.011 4.629 4.640 0.000 0.000 0.205 73 D C 1.982 178.285 176.300 0.004 0.000 0.965 73 D CA 0.481 54.501 54.000 0.034 0.000 0.852 73 D CB 0.526 41.351 40.800 0.041 0.000 0.947 73 D HN 0.484 nan 8.370 nan 0.000 0.494 74 L N 0.407 121.647 121.223 0.029 0.000 2.179 74 L HA -0.017 4.323 4.340 0.000 0.000 0.208 74 L C 1.611 178.473 176.870 -0.012 0.000 1.096 74 L CA 0.934 55.783 54.840 0.015 0.000 0.779 74 L CB -0.005 42.077 42.059 0.039 0.000 0.922 74 L HN -0.081 nan 8.230 nan 0.000 0.443 75 E N -0.862 119.337 120.200 -0.002 0.000 2.538 75 E HA 0.038 4.388 4.350 0.000 0.000 0.207 75 E C -0.657 175.660 176.600 -0.472 0.000 1.002 75 E CA -0.002 56.338 56.400 -0.101 0.000 0.952 75 E CB 0.570 30.363 29.700 0.156 0.000 1.031 75 E HN 0.287 nan 8.360 nan 0.000 0.476 76 D N 0.379 120.582 120.400 -0.329 0.000 2.848 76 D HA -0.188 4.452 4.640 0.000 0.000 0.245 76 D C -0.810 175.112 176.300 -0.629 0.000 1.122 76 D CA 0.946 54.686 54.000 -0.434 0.000 0.769 76 D CB -1.540 38.968 40.800 -0.487 0.000 1.025 76 D HN 0.173 nan 8.370 nan 0.000 0.423 77 F N -0.738 119.154 119.950 -0.096 0.000 2.565 77 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 77 F C 0.494 176.194 175.800 -0.166 0.000 1.091 77 F CA -1.053 56.833 58.000 -0.190 0.000 0.915 77 F CB 1.931 40.767 39.000 -0.272 0.000 1.208 77 F HN -0.257 nan 8.300 nan 0.000 0.453 78 V N 2.154 122.067 119.914 -0.001 0.000 2.715 78 V HA 0.484 4.604 4.120 0.000 0.000 0.310 78 V C -1.218 174.906 176.094 0.049 0.000 1.054 78 V CA -1.148 61.205 62.300 0.089 0.000 0.928 78 V CB 1.982 33.858 31.823 0.088 0.000 1.007 78 V HN 0.573 nan 8.190 nan 0.000 0.437 79 Y N 2.874 123.408 120.300 0.389 0.000 2.499 79 Y HA 0.760 5.310 4.550 0.000 0.000 0.347 79 Y C -0.531 175.452 175.900 0.138 0.000 0.987 79 Y CA -0.925 57.329 58.100 0.257 0.000 1.044 79 Y CB 2.096 40.614 38.460 0.097 0.000 1.245 79 Y HN 0.496 nan 8.280 nan 0.000 0.461 80 L N 3.102 124.264 121.223 -0.101 0.000 2.372 80 L HA 0.497 4.837 4.340 0.000 0.000 0.274 80 L C -1.040 175.590 176.870 -0.401 0.000 0.988 80 L CA -0.477 54.077 54.840 -0.477 0.000 0.833 80 L CB 1.406 42.636 42.059 -1.382 0.000 1.236 80 L HN 0.668 nan 8.230 nan 0.000 0.410 81 Q N 4.705 124.344 119.800 -0.269 0.000 2.221 81 Q HA 0.783 5.123 4.340 0.000 0.000 0.242 81 Q C -1.050 174.648 176.000 -0.504 0.000 0.940 81 Q CA -0.474 55.147 55.803 -0.303 0.000 0.896 81 Q CB 2.263 30.901 28.738 -0.167 0.000 1.226 81 Q HN 0.656 nan 8.270 nan 0.000 0.463 82 M N 0.732 120.372 119.600 0.066 0.000 2.449 82 M HA 0.331 4.811 4.480 0.000 0.000 0.291 82 M C -1.621 174.726 176.300 0.078 0.000 1.148 82 M CA -0.309 55.046 55.300 0.092 0.000 0.925 82 M CB 2.658 35.281 32.600 0.040 0.000 1.767 82 M HN 0.519 nan 8.290 nan 0.000 0.503 83 R N 0.781 121.337 120.500 0.093 0.000 2.873 83 R HA 0.630 4.970 4.340 0.000 0.000 0.264 83 R C 0.711 177.052 176.300 0.068 0.000 1.026 83 R CA -1.007 55.132 56.100 0.066 0.000 1.002 83 R CB 1.175 31.506 30.300 0.052 0.000 1.174 83 R HN 0.474 nan 8.270 nan 0.000 0.488 84 V N 1.513 121.458 119.914 0.051 0.000 2.380 84 V HA -0.273 3.847 4.120 0.000 0.000 0.251 84 V C 2.114 178.242 176.094 0.057 0.000 1.063 84 V CA 2.167 64.496 62.300 0.048 0.000 1.055 84 V CB -0.757 31.088 31.823 0.036 0.000 0.657 84 V HN 0.865 nan 8.190 nan 0.000 0.455 85 E N -0.088 120.145 120.200 0.055 0.000 2.478 85 E HA -0.192 4.158 4.350 0.000 0.000 0.198 85 E C 0.955 177.605 176.600 0.083 0.000 1.046 85 E CA 0.960 57.392 56.400 0.054 0.000 0.870 85 E CB -0.383 29.338 29.700 0.035 0.000 0.818 85 E HN 0.572 nan 8.360 nan 0.000 0.527 86 D N 1.576 122.054 120.400 0.130 0.000 2.363 86 D HA -0.018 4.622 4.640 0.000 0.000 0.220 86 D C 0.017 176.474 176.300 0.262 0.000 0.994 86 D CA 0.479 54.624 54.000 0.242 0.000 0.890 86 D CB -0.070 40.918 40.800 0.313 0.000 0.906 86 D HN 0.053 nan 8.370 nan 0.000 0.530 87 T N 1.483 116.130 114.554 0.155 0.000 2.829 87 T HA 0.405 4.755 4.350 0.000 0.000 0.293 87 T C 0.235 174.999 174.700 0.106 0.000 0.970 87 T CA 0.112 62.291 62.100 0.132 0.000 1.168 87 T CB 0.661 69.573 68.868 0.074 0.000 0.911 87 T HN 0.161 nan 8.240 nan 0.000 0.535 88 A N 3.110 126.006 122.820 0.127 0.000 2.522 88 A HA 0.594 4.914 4.320 0.000 0.000 0.291 88 A C -0.784 176.805 177.584 0.009 0.000 1.039 88 A CA -0.834 51.197 52.037 -0.010 0.000 0.643 88 A CB 0.825 19.672 19.000 -0.255 0.000 1.310 88 A HN 0.594 nan 8.150 nan 0.000 0.436 89 I N 0.901 121.413 120.570 -0.097 0.000 2.371 89 I HA 0.424 4.594 4.170 0.000 0.000 0.290 89 I C -0.719 175.165 176.117 -0.388 0.000 1.028 89 I CA -0.369 60.823 61.300 -0.181 0.000 1.345 89 I CB -0.168 37.690 38.000 -0.236 0.000 1.407 89 I HN 0.523 nan 8.210 nan 0.000 0.501 90 Y N 5.017 125.155 120.300 -0.270 0.000 2.328 90 Y HA 0.602 5.153 4.550 0.000 0.000 0.337 90 Y C -0.258 175.576 175.900 -0.110 0.000 1.008 90 Y CA -0.514 57.535 58.100 -0.085 0.000 1.129 90 Y CB 1.049 39.545 38.460 0.061 0.000 1.185 90 Y HN 0.564 nan 8.280 nan 0.000 0.476 91 Y N 1.789 122.337 120.300 0.414 0.000 2.393 91 Y HA 0.496 5.046 4.550 0.000 0.000 0.341 91 Y C 0.168 176.087 175.900 0.031 0.000 0.988 91 Y CA -1.578 56.688 58.100 0.276 0.000 1.078 91 Y CB 1.015 39.688 38.460 0.355 0.000 1.203 91 Y HN 0.662 nan 8.280 nan 0.000 0.453 92 c N 0.941 119.424 118.600 -0.195 0.000 2.463 92 c HA 0.974 5.544 4.570 0.000 0.000 0.380 92 c C 0.209 174.052 174.090 -0.412 0.000 1.264 92 c CA -0.634 55.259 56.329 -0.727 0.000 2.161 92 c CB -0.288 41.578 42.510 -1.074 0.000 2.515 92 c HN 1.005 nan 8.230 nan 0.000 0.565 93 A N 3.426 125.910 122.820 -0.560 0.000 2.515 93 A HA 0.851 5.171 4.320 0.000 0.000 0.298 93 A C -0.493 176.849 177.584 -0.404 0.000 1.059 93 A CA -0.758 50.899 52.037 -0.633 0.000 0.698 93 A CB 1.150 19.344 19.000 -1.343 0.000 1.289 93 A HN 1.141 nan 8.150 nan 0.000 0.404 94 R N 1.645 121.971 120.500 -0.290 0.000 2.474 94 R HA 0.697 5.037 4.340 0.000 0.000 0.295 94 R C -0.916 175.354 176.300 -0.051 0.000 0.980 94 R CA -0.375 55.636 56.100 -0.149 0.000 0.934 94 R CB 1.198 31.346 30.300 -0.252 0.000 1.101 94 R HN 0.658 nan 8.270 nan 0.000 0.469 95 K N 1.029 121.460 120.400 0.053 0.000 2.280 95 K HA 0.391 4.711 4.320 0.000 0.000 0.234 95 K C 0.719 177.390 176.600 0.118 0.000 1.028 95 K CA -0.427 55.892 56.287 0.055 0.000 0.882 95 K CB 1.565 34.091 32.500 0.043 0.000 1.194 95 K HN 0.797 nan 8.250 nan 0.000 0.458 96 G N 0.048 108.884 108.800 0.060 0.000 2.474 96 G HA2 -0.110 3.850 3.960 0.000 0.000 0.157 96 G HA3 -0.110 3.850 3.960 0.000 0.000 0.157 96 G C -0.417 174.474 174.900 -0.015 0.000 1.720 96 G CA 0.359 45.493 45.100 0.057 0.000 0.931 96 G HN 0.395 nan 8.290 nan 0.000 0.376 97 S N -0.349 115.315 115.700 -0.060 0.000 2.736 97 S HA 0.330 4.800 4.470 0.000 0.000 0.285 97 S C 0.600 175.177 174.600 -0.039 0.000 1.163 97 S CA 0.298 58.451 58.200 -0.078 0.000 1.025 97 S CB 1.325 64.450 63.200 -0.126 0.000 1.030 97 S HN 0.567 nan 8.310 nan 0.000 0.486 98 D N 3.751 124.143 120.400 -0.012 0.000 2.221 98 D HA -0.137 4.503 4.640 0.000 0.000 0.204 98 D C 1.551 177.854 176.300 0.005 0.000 0.982 98 D CA 0.791 54.791 54.000 0.000 0.000 0.857 98 D CB 0.032 40.856 40.800 0.040 0.000 0.934 98 D HN 0.443 nan 8.370 nan 0.000 0.475 99 R N -0.509 119.994 120.500 0.004 0.000 2.341 99 R HA -0.016 4.324 4.340 0.000 0.000 0.213 99 R C -0.254 176.039 176.300 -0.011 0.000 1.082 99 R CA 0.374 56.476 56.100 0.003 0.000 1.017 99 R CB -0.241 30.055 30.300 -0.006 0.000 0.860 99 R HN 0.281 nan 8.270 nan 0.000 0.473 100 F N 0.969 120.889 119.950 -0.049 0.000 2.332 100 F HA 0.109 4.636 4.527 -0.000 0.000 0.368 100 F C 1.287 177.066 175.800 -0.034 0.000 1.110 100 F CA -1.789 56.099 58.000 -0.186 0.000 1.087 100 F CB 0.908 39.621 39.000 -0.478 0.000 1.235 100 F HN -0.024 nan 8.300 nan 0.000 0.470 101 D N 1.404 121.844 120.400 0.067 0.000 2.327 101 D HA 0.189 4.829 4.640 0.000 0.000 0.205 101 D C 0.234 176.595 176.300 0.101 0.000 0.989 101 D CA 0.366 54.413 54.000 0.078 0.000 0.873 101 D CB 0.666 41.462 40.800 -0.006 0.000 0.955 101 D HN 0.381 nan 8.370 nan 0.000 0.515 102 A N -0.152 122.672 122.820 0.006 0.000 2.449 102 A HA 0.559 4.879 4.320 0.000 0.000 0.302 102 A C -2.056 175.554 177.584 0.043 0.000 1.048 102 A CA -0.830 51.246 52.037 0.065 0.000 0.708 102 A CB 1.308 20.231 19.000 -0.129 0.000 1.274 102 A HN 0.169 nan 8.150 nan 0.000 0.410 103 W N 0.774 122.036 121.300 -0.063 0.000 2.936 103 W HA 0.620 5.280 4.660 0.000 0.000 0.338 103 W C 0.562 177.078 176.519 -0.006 0.000 1.121 103 W CA -0.416 56.894 57.345 -0.058 0.000 1.209 103 W CB 1.640 31.027 29.460 -0.122 0.000 1.420 103 W HN 1.060 nan 8.180 nan 0.000 0.516 104 G N 1.785 110.749 108.800 0.273 0.000 2.599 104 G HA2 0.397 4.357 3.960 0.000 0.000 0.264 104 G HA3 0.397 4.357 3.960 0.000 0.000 0.264 104 G C -1.632 173.469 174.900 0.336 0.000 1.200 104 G CA -0.967 44.273 45.100 0.235 0.000 0.896 104 G HN 0.313 nan 8.290 nan 0.000 0.536 105 P HA 0.155 nan 4.420 nan 0.000 0.236 105 P C 0.809 178.319 177.300 0.351 0.000 1.177 105 P CA 1.128 64.388 63.100 0.267 0.000 0.773 105 P CB 0.258 32.050 31.700 0.154 0.000 0.878 106 G N -1.207 107.764 108.800 0.286 0.000 2.675 106 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 106 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 106 G C -1.130 173.770 174.900 0.001 0.000 1.215 106 G CA -0.437 44.649 45.100 -0.024 0.000 0.777 106 G HN 0.328 nan 8.290 nan 0.000 0.638 107 T N -0.361 114.186 114.554 -0.012 0.000 2.893 107 T HA 0.606 4.956 4.350 0.000 0.000 0.293 107 T C 0.057 174.779 174.700 0.038 0.000 1.027 107 T CA -0.071 62.050 62.100 0.035 0.000 0.988 107 T CB 1.516 70.424 68.868 0.068 0.000 1.043 107 T HN 1.358 nan 8.240 nan 0.000 0.461 108 V N 5.375 125.305 119.914 0.027 0.000 2.455 108 V HA 0.400 4.520 4.120 0.000 0.000 0.273 108 V C 0.081 176.201 176.094 0.044 0.000 1.045 108 V CA -0.448 61.876 62.300 0.041 0.000 0.976 108 V CB 1.058 32.893 31.823 0.021 0.000 0.993 108 V HN 0.709 nan 8.190 nan 0.000 0.475 109 V N 4.622 124.596 119.914 0.100 0.000 2.417 109 V HA 0.604 4.724 4.120 0.000 0.000 0.291 109 V C 0.253 176.388 176.094 0.068 0.000 1.024 109 V CA -0.303 62.025 62.300 0.046 0.000 0.861 109 V CB 1.946 33.771 31.823 0.004 0.000 0.985 109 V HN 0.994 nan 8.190 nan 0.000 0.436 110 T N 3.081 117.647 114.554 0.020 0.000 2.841 110 T HA 0.663 5.013 4.350 0.000 0.000 0.285 110 T C -0.913 173.790 174.700 0.006 0.000 0.991 110 T CA -0.542 61.572 62.100 0.024 0.000 0.966 110 T CB 1.518 70.395 68.868 0.015 0.000 0.962 110 T HN 0.301 nan 8.240 nan 0.000 0.438 111 V N 4.266 124.193 119.914 0.023 0.000 2.333 111 V HA 0.488 4.608 4.120 0.000 0.000 0.274 111 V C 0.843 176.943 176.094 0.011 0.000 1.028 111 V CA -0.800 61.509 62.300 0.016 0.000 0.851 111 V CB 1.017 32.864 31.823 0.040 0.000 1.000 111 V HN 1.057 nan 8.190 nan 0.000 0.456 112 S N 7.103 122.799 115.700 -0.007 0.000 2.549 112 S HA 0.277 4.748 4.470 0.000 0.000 0.279 112 S C -0.716 173.889 174.600 0.009 0.000 1.321 112 S CA -1.078 57.116 58.200 -0.009 0.000 1.054 112 S CB 1.151 64.329 63.200 -0.038 0.000 0.899 112 S HN 0.680 nan 8.310 nan 0.000 0.497 113 P HA 0.018 nan 4.420 nan 0.000 0.219 113 P C 0.073 177.394 177.300 0.035 0.000 1.150 113 P CA 0.560 63.675 63.100 0.026 0.000 0.814 113 P CB -0.126 31.588 31.700 0.023 0.000 0.787 114 A N 1.069 123.908 122.820 0.032 0.000 2.544 114 A HA 0.252 4.572 4.320 0.000 0.000 0.301 114 A C 1.574 179.208 177.584 0.082 0.000 1.368 114 A CA 0.098 52.166 52.037 0.053 0.000 1.045 114 A CB -0.601 18.427 19.000 0.045 0.000 1.129 114 A HN 0.242 nan 8.150 nan 0.000 0.540 115 S N 1.679 117.444 115.700 0.109 0.000 2.547 115 S HA 0.044 4.514 4.470 0.000 0.000 0.235 115 S C 0.753 175.524 174.600 0.286 0.000 0.980 115 S CA 1.157 59.461 58.200 0.174 0.000 0.941 115 S CB -0.220 63.056 63.200 0.126 0.000 0.763 115 S HN 0.843 nan 8.310 nan 0.000 0.532 116 T N 0.195 114.898 114.554 0.248 0.000 2.853 116 T HA 0.555 4.905 4.350 0.000 0.000 0.311 116 T C -2.274 172.587 174.700 0.267 0.000 1.307 116 T CA -0.866 61.418 62.100 0.307 0.000 1.019 116 T CB 1.889 70.876 68.868 0.198 0.000 1.264 116 T HN 0.328 nan 8.240 nan 0.000 0.497 117 K N 1.657 122.257 120.400 0.334 0.000 2.571 117 K HA 0.568 4.888 4.320 0.000 0.000 0.252 117 K C -0.144 176.591 176.600 0.225 0.000 0.956 117 K CA -0.652 55.777 56.287 0.236 0.000 0.822 117 K CB 1.274 33.884 32.500 0.184 0.000 1.286 117 K HN 0.819 nan 8.250 nan 0.000 0.439 118 G N 3.735 112.638 108.800 0.171 0.000 2.527 118 G HA2 0.357 4.317 3.960 0.000 0.000 0.248 118 G HA3 0.357 4.317 3.960 0.000 0.000 0.248 118 G C -2.400 172.513 174.900 0.021 0.000 1.231 118 G CA -0.910 44.254 45.100 0.108 0.000 0.838 118 G HN 0.418 nan 8.290 nan 0.000 0.570 119 P HA 0.275 nan 4.420 nan 0.000 0.279 119 P C -0.521 176.722 177.300 -0.095 0.000 1.252 119 P CA -0.456 62.621 63.100 -0.038 0.000 0.811 119 P CB 1.488 33.098 31.700 -0.150 0.000 1.035 120 S N 0.345 115.969 115.700 -0.127 0.000 2.480 120 S HA 0.391 4.861 4.470 0.000 0.000 0.286 120 S C -0.026 174.238 174.600 -0.560 0.000 1.180 120 S CA -0.620 57.363 58.200 -0.361 0.000 1.075 120 S CB 0.739 63.720 63.200 -0.365 0.000 0.996 120 S HN 0.203 nan 8.310 nan 0.000 0.487 121 V N 4.424 123.957 119.914 -0.635 0.000 2.384 121 V HA 0.536 4.656 4.120 0.000 0.000 0.287 121 V C -1.006 174.736 176.094 -0.587 0.000 1.020 121 V CA -0.541 61.475 62.300 -0.474 0.000 0.850 121 V CB 0.355 32.022 31.823 -0.260 0.000 0.987 121 V HN 0.736 nan 8.190 nan 0.000 0.436 122 F N 5.705 125.668 119.950 0.022 0.000 2.522 122 F HA 0.678 5.205 4.527 -0.000 0.000 0.324 122 F C -2.216 173.611 175.800 0.045 0.000 1.077 122 F CA -2.941 55.078 58.000 0.031 0.000 0.944 122 F CB 1.827 40.847 39.000 0.033 0.000 1.175 122 F HN 0.274 nan 8.300 nan 0.000 0.468 123 P HA 0.260 nan 4.420 nan 0.000 0.279 123 P C -0.957 176.446 177.300 0.172 0.000 1.239 123 P CA -0.179 63.029 63.100 0.181 0.000 0.789 123 P CB 1.170 32.960 31.700 0.151 0.000 0.933 124 L N 2.297 123.622 121.223 0.170 0.000 2.297 124 L HA 0.474 4.814 4.340 0.000 0.000 0.277 124 L C 0.731 177.667 176.870 0.110 0.000 1.040 124 L CA -0.749 54.169 54.840 0.131 0.000 0.867 124 L CB 0.709 42.851 42.059 0.138 0.000 1.244 124 L HN 0.366 nan 8.230 nan 0.000 0.433 125 A N 5.669 128.541 122.820 0.087 0.000 2.363 125 A HA 0.663 4.983 4.320 0.000 0.000 0.270 125 A C -2.055 175.557 177.584 0.047 0.000 1.121 125 A CA -1.103 50.978 52.037 0.074 0.000 0.800 125 A CB -0.104 18.937 19.000 0.068 0.000 1.052 125 A HN 0.429 nan 8.150 nan 0.000 0.493 126 P HA 0.401 nan 4.420 nan 0.000 0.272 126 P C -0.262 177.050 177.300 0.019 0.000 1.223 126 P CA 0.154 63.262 63.100 0.014 0.000 0.784 126 P CB 1.054 32.755 31.700 0.002 0.000 0.923 127 S N -0.848 114.859 115.700 0.011 0.000 2.690 127 S HA 0.470 4.941 4.470 0.000 0.000 0.264 127 S C -1.122 173.482 174.600 0.006 0.000 1.040 127 S CA -0.201 58.005 58.200 0.011 0.000 0.869 127 S CB -0.232 62.978 63.200 0.015 0.000 1.132 127 S HN 1.271 nan 8.310 nan 0.000 0.474 128 S N 0.146 115.852 115.700 0.009 0.000 3.080 128 S HA 0.065 4.535 4.470 0.000 0.000 0.790 128 S C -0.070 174.533 174.600 0.005 0.000 0.736 128 S CA 0.700 58.904 58.200 0.008 0.000 1.493 128 S CB -2.428 60.776 63.200 0.007 0.000 1.047 128 S HN 1.935 nan 8.310 nan 0.000 0.709 129 K N 0.393 120.796 120.400 0.006 0.000 8.068 129 K HA 0.046 4.366 4.320 0.000 0.000 0.188 129 K C -0.047 176.555 176.600 0.004 0.000 1.601 129 K CA 0.386 56.675 56.287 0.004 0.000 0.928 129 K CB -2.009 30.493 32.500 0.003 0.000 0.360 129 K HN 2.228 nan 8.250 nan 0.000 0.418 134 S N 0.539 116.237 115.700 -0.002 0.000 1.408 134 S HA 0.415 4.885 4.470 0.000 0.000 0.144 134 S C 1.403 176.001 174.600 -0.003 0.000 0.577 134 S CA 0.249 58.447 58.200 -0.003 0.000 1.608 134 S CB -0.557 62.640 63.200 -0.005 0.000 0.879 134 S HN 2.139 nan 8.310 nan 0.000 0.302 135 G N 0.418 109.216 108.800 -0.003 0.000 3.509 135 G HA2 0.442 4.402 3.960 0.000 0.000 0.220 135 G HA3 0.442 4.402 3.960 0.000 0.000 0.220 135 G C 0.474 175.373 174.900 -0.001 0.000 0.951 135 G CA 0.529 45.627 45.100 -0.002 0.000 0.844 135 G HN 1.458 nan 8.290 nan 0.000 0.568 136 G N -0.953 107.846 108.800 -0.002 0.000 3.107 136 G HA2 0.672 4.632 3.960 0.000 0.000 0.233 136 G HA3 0.672 4.632 3.960 0.000 0.000 0.233 136 G C -0.950 173.944 174.900 -0.010 0.000 1.168 136 G CA 0.594 45.690 45.100 -0.006 0.000 0.801 136 G HN 0.996 nan 8.290 nan 0.000 0.605 137 T N -1.025 113.519 114.554 -0.015 0.000 2.949 137 T HA 0.686 5.036 4.350 0.000 0.000 0.300 137 T C -0.714 173.965 174.700 -0.035 0.000 0.988 137 T CA 0.356 62.439 62.100 -0.028 0.000 0.993 137 T CB 0.753 69.604 68.868 -0.027 0.000 0.984 137 T HN 1.399 nan 8.240 nan 0.000 0.442 138 A N 3.345 126.132 122.820 -0.055 0.000 2.380 138 A HA 0.992 5.312 4.320 0.000 0.000 0.315 138 A C -0.108 177.416 177.584 -0.100 0.000 1.101 138 A CA -0.657 51.343 52.037 -0.063 0.000 0.771 138 A CB 1.518 20.485 19.000 -0.056 0.000 1.287 138 A HN 1.334 nan 8.150 nan 0.000 0.436 139 A N 0.673 123.445 122.820 -0.080 0.000 2.340 139 A HA 0.842 5.162 4.320 0.000 0.000 0.331 139 A C -0.621 176.904 177.584 -0.099 0.000 1.140 139 A CA -0.384 51.594 52.037 -0.097 0.000 0.801 139 A CB 0.547 19.524 19.000 -0.038 0.000 1.234 139 A HN 2.046 nan 8.150 nan 0.000 0.469 140 L N -1.011 120.124 121.223 -0.147 0.000 2.600 140 L HA 1.071 5.411 4.340 0.000 0.000 0.257 140 L C -0.070 176.773 176.870 -0.045 0.000 1.048 140 L CA 0.073 54.860 54.840 -0.089 0.000 0.869 140 L CB 1.376 43.355 42.059 -0.132 0.000 1.482 140 L HN 1.406 nan 8.230 nan 0.000 0.408 141 G N -1.313 107.578 108.800 0.153 0.000 2.490 141 G HA2 0.575 4.535 3.960 0.000 0.000 0.308 141 G HA3 0.575 4.535 3.960 0.000 0.000 0.308 141 G C -2.022 173.133 174.900 0.425 0.000 1.286 141 G CA -0.258 45.065 45.100 0.372 0.000 0.825 141 G HN 0.833 nan 8.290 nan 0.000 0.479 142 c N -0.399 118.426 118.600 0.375 0.000 2.535 142 c HA 0.671 5.241 4.570 0.000 0.000 0.319 142 c C -0.553 173.644 174.090 0.178 0.000 1.171 142 c CA -0.590 55.859 56.329 0.199 0.000 1.394 142 c CB 0.723 43.249 42.510 0.027 0.000 1.990 142 c HN 0.786 nan 8.230 nan 0.000 0.466 143 L N 4.594 125.921 121.223 0.173 0.000 2.257 143 L HA 0.649 4.989 4.340 0.000 0.000 0.290 143 L C -0.508 176.445 176.870 0.137 0.000 1.044 143 L CA 0.240 55.192 54.840 0.187 0.000 0.810 143 L CB 0.954 43.163 42.059 0.250 0.000 1.193 143 L HN 0.525 nan 8.230 nan 0.000 0.425 144 V N 5.995 125.982 119.914 0.121 0.000 2.294 144 V HA 0.417 4.537 4.120 0.000 0.000 0.272 144 V C 0.136 176.349 176.094 0.199 0.000 1.027 144 V CA -0.623 61.717 62.300 0.067 0.000 0.823 144 V CB 0.704 32.525 31.823 -0.005 0.000 1.030 144 V HN 0.721 nan 8.190 nan 0.000 0.457 145 K N 2.979 123.480 120.400 0.168 0.000 2.221 145 K HA 0.481 4.801 4.320 0.000 0.000 0.258 145 K C -0.818 175.905 176.600 0.206 0.000 0.944 145 K CA -0.519 55.902 56.287 0.224 0.000 0.823 145 K CB 1.000 33.670 32.500 0.284 0.000 1.113 145 K HN 0.645 nan 8.250 nan 0.000 0.431 146 D N 2.178 122.673 120.400 0.158 0.000 2.897 146 D HA -0.196 4.444 4.640 0.000 0.000 0.250 146 D C -1.329 175.050 176.300 0.132 0.000 1.086 146 D CA 1.110 55.163 54.000 0.088 0.000 0.799 146 D CB -1.454 39.398 40.800 0.087 0.000 1.043 146 D HN 0.500 nan 8.370 nan 0.000 0.427 147 Y N -1.470 118.866 120.300 0.060 0.000 2.602 147 Y HA 0.831 5.381 4.550 0.000 0.000 0.342 147 Y C -1.065 174.979 175.900 0.240 0.000 1.029 147 Y CA -1.720 56.376 58.100 -0.007 0.000 1.080 147 Y CB 1.655 39.929 38.460 -0.311 0.000 1.284 147 Y HN -0.017 nan 8.280 nan 0.000 0.485 148 F N 3.062 123.117 119.950 0.174 0.000 2.654 148 F HA 0.639 5.166 4.527 0.000 0.000 0.314 148 F C -2.977 173.047 175.800 0.374 0.000 1.116 148 F CA -1.987 56.168 58.000 0.257 0.000 1.017 148 F CB 2.375 41.469 39.000 0.158 0.000 1.285 148 F HN 0.446 nan 8.300 nan 0.000 0.448 149 P HA 0.247 nan 4.420 nan 0.000 0.306 149 P C -1.092 176.132 177.300 -0.127 0.000 1.309 149 P CA -0.273 62.394 63.100 -0.722 0.000 0.759 149 P CB 0.927 32.100 31.700 -0.879 0.000 1.314 150 E N 0.156 120.104 120.200 -0.420 0.000 2.404 150 E HA 0.182 4.532 4.350 0.000 0.000 0.261 150 E C -1.761 174.780 176.600 -0.097 0.000 1.074 150 E CA -0.924 55.342 56.400 -0.224 0.000 0.917 150 E CB -0.381 29.047 29.700 -0.455 0.000 0.965 150 E HN 0.435 nan 8.360 nan 0.000 0.433 151 P HA 0.362 nan 4.420 nan 0.000 0.291 151 P C -1.227 176.097 177.300 0.040 0.000 1.304 151 P CA -0.674 62.431 63.100 0.007 0.000 0.929 151 P CB 1.171 32.848 31.700 -0.038 0.000 1.317 152 V N -0.297 119.569 119.914 -0.079 0.000 2.555 152 V HA 0.448 4.568 4.120 0.000 0.000 0.302 152 V C -0.065 175.960 176.094 -0.115 0.000 1.038 152 V CA -0.206 61.977 62.300 -0.195 0.000 0.887 152 V CB 1.985 33.448 31.823 -0.600 0.000 0.991 152 V HN 0.581 nan 8.190 nan 0.000 0.434 153 T N 4.236 118.729 114.554 -0.102 0.000 2.794 153 T HA 0.693 5.043 4.350 0.000 0.000 0.280 153 T C -0.351 174.292 174.700 -0.096 0.000 0.987 153 T CA -0.190 61.865 62.100 -0.075 0.000 0.993 153 T CB 1.451 70.283 68.868 -0.061 0.000 0.939 153 T HN 0.400 nan 8.240 nan 0.000 0.449 163 S N -0.245 115.479 115.700 0.040 0.000 3.698 163 S HA -0.133 4.337 4.470 0.000 0.000 0.338 163 S C 1.260 175.876 174.600 0.026 0.000 1.089 163 S CA 1.785 59.993 58.200 0.013 0.000 0.991 163 S CB -1.353 61.849 63.200 0.003 0.000 0.909 163 S HN 1.123 nan 8.310 nan 0.000 0.485 164 G N -0.469 108.362 108.800 0.052 0.000 2.217 164 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 164 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 164 G C 0.902 175.837 174.900 0.059 0.000 0.990 164 G CA 0.909 46.040 45.100 0.052 0.000 0.627 164 G HN 1.720 nan 8.290 nan 0.000 0.522 165 A N -0.831 122.029 122.820 0.066 0.000 2.067 165 A HA 0.547 4.867 4.320 0.000 0.000 0.219 165 A C 1.174 178.803 177.584 0.074 0.000 1.158 165 A CA 1.741 53.813 52.037 0.058 0.000 0.661 165 A CB 0.034 19.062 19.000 0.048 0.000 0.801 165 A HN 1.440 nan 8.150 nan 0.000 0.452 166 L N 0.097 121.391 121.223 0.119 0.000 2.319 166 L HA 0.550 4.890 4.340 0.000 0.000 0.281 166 L C 0.662 177.583 176.870 0.086 0.000 1.005 166 L CA 0.776 55.682 54.840 0.109 0.000 0.828 166 L CB 1.821 43.983 42.059 0.171 0.000 1.227 166 L HN 0.227 nan 8.230 nan 0.000 0.415 167 T N -1.492 113.073 114.554 0.018 0.000 3.010 167 T HA 0.215 4.565 4.350 0.000 0.000 0.253 167 T C 0.624 175.278 174.700 -0.077 0.000 0.939 167 T CA 0.161 62.255 62.100 -0.010 0.000 0.910 167 T CB -0.132 68.738 68.868 0.003 0.000 1.226 167 T HN 0.439 nan 8.240 nan 0.000 0.508 168 S N 1.874 117.528 115.700 -0.077 0.000 2.537 168 S HA 0.528 4.998 4.470 0.000 0.000 0.286 168 S C 1.064 175.557 174.600 -0.179 0.000 1.299 168 S CA 0.395 58.532 58.200 -0.106 0.000 1.067 168 S CB -0.140 63.017 63.200 -0.072 0.000 0.864 168 S HN 1.213 nan 8.310 nan 0.000 0.494 172 H N 1.788 120.779 119.070 -0.132 0.000 2.823 172 H HA 0.572 5.128 4.556 0.000 0.000 0.332 172 H C -0.636 174.564 175.328 -0.213 0.000 0.980 172 H CA -0.421 55.482 56.048 -0.241 0.000 1.286 172 H CB 2.289 31.817 29.762 -0.390 0.000 1.541 172 H HN 0.578 nan 8.280 nan 0.000 0.521 173 T N 4.907 119.422 114.554 -0.064 0.000 2.756 173 T HA 0.308 4.658 4.350 0.000 0.000 0.290 173 T C 0.324 174.977 174.700 -0.079 0.000 0.985 173 T CA -0.488 61.622 62.100 0.016 0.000 0.955 173 T CB 0.135 69.049 68.868 0.077 0.000 0.930 173 T HN 0.173 nan 8.240 nan 0.000 0.451 174 F N 3.775 123.791 119.950 0.110 0.000 2.410 174 F HA 0.364 4.891 4.527 0.000 0.000 0.334 174 F C -1.508 174.339 175.800 0.079 0.000 1.134 174 F CA -2.231 55.819 58.000 0.083 0.000 1.227 174 F CB 0.001 39.047 39.000 0.077 0.000 1.194 174 F HN 0.338 nan 8.300 nan 0.000 0.571 175 P HA 0.084 nan 4.420 nan 0.000 0.265 175 P C -0.800 176.621 177.300 0.202 0.000 1.193 175 P CA -0.260 62.947 63.100 0.178 0.000 0.765 175 P CB 0.237 32.024 31.700 0.145 0.000 0.823 176 A N 3.193 126.122 122.820 0.183 0.000 2.520 176 A HA 0.257 4.577 4.320 0.000 0.000 0.235 176 A C 0.040 177.749 177.584 0.208 0.000 1.065 176 A CA 0.079 52.248 52.037 0.221 0.000 0.764 176 A CB -0.065 19.058 19.000 0.206 0.000 1.002 176 A HN 0.392 nan 8.150 nan 0.000 0.502 177 V N 3.047 123.075 119.914 0.190 0.000 2.555 177 V HA 0.336 4.456 4.120 0.000 0.000 0.302 177 V C -0.236 175.905 176.094 0.079 0.000 1.038 177 V CA -0.671 61.704 62.300 0.125 0.000 0.887 177 V CB 1.516 33.374 31.823 0.059 0.000 0.991 177 V HN 0.824 nan 8.190 nan 0.000 0.434 178 L N 5.178 126.392 121.223 -0.016 0.000 2.290 178 L HA 0.428 4.768 4.340 0.000 0.000 0.284 178 L C 0.155 176.918 176.870 -0.179 0.000 1.078 178 L CA 0.485 55.158 54.840 -0.278 0.000 0.815 178 L CB 0.913 42.786 42.059 -0.310 0.000 1.162 178 L HN 0.731 nan 8.230 nan 0.000 0.435 179 Q N 2.406 122.085 119.800 -0.202 0.000 2.221 179 Q HA 0.495 4.835 4.340 0.000 0.000 0.242 179 Q C 0.455 176.377 176.000 -0.130 0.000 0.940 179 Q CA -0.580 55.148 55.803 -0.125 0.000 0.896 179 Q CB 1.005 29.686 28.738 -0.096 0.000 1.226 179 Q HN 0.835 nan 8.270 nan 0.000 0.463 183 G N 1.464 110.155 108.800 -0.181 0.000 2.176 183 G HA2 -0.163 3.797 3.960 0.000 0.000 0.232 183 G HA3 -0.163 3.797 3.960 0.000 0.000 0.232 183 G C -0.199 174.528 174.900 -0.290 0.000 0.986 183 G CA 0.223 45.176 45.100 -0.243 0.000 0.643 183 G HN 0.741 nan 8.290 nan 0.000 0.522 184 L N -0.211 120.865 121.223 -0.245 0.000 2.330 184 L HA 0.714 5.054 4.340 0.000 0.000 0.271 184 L C 0.403 177.070 176.870 -0.338 0.000 1.013 184 L CA -1.590 53.133 54.840 -0.195 0.000 0.816 184 L CB 1.120 43.125 42.059 -0.090 0.000 1.287 184 L HN 0.059 nan 8.230 nan 0.000 0.435 185 Y N 0.237 120.346 120.300 -0.318 0.000 2.326 185 Y HA 0.484 5.034 4.550 0.000 0.000 0.324 185 Y C 0.584 176.180 175.900 -0.507 0.000 1.291 185 Y CA 0.000 57.801 58.100 -0.498 0.000 1.348 185 Y CB 1.700 39.656 38.460 -0.839 0.000 1.294 185 Y HN 0.479 nan 8.280 nan 0.000 0.525 186 S N 1.823 117.517 115.700 -0.010 0.000 2.543 186 S HA 0.735 5.205 4.470 0.000 0.000 0.273 186 S C -1.904 172.843 174.600 0.245 0.000 1.152 186 S CA -0.691 57.609 58.200 0.166 0.000 0.910 186 S CB 0.438 63.696 63.200 0.097 0.000 1.105 186 S HN 0.594 nan 8.310 nan 0.000 0.465 187 L N 1.176 122.582 121.223 0.305 0.000 2.403 187 L HA 0.957 5.297 4.340 0.000 0.000 0.253 187 L C -0.546 176.454 176.870 0.216 0.000 1.045 187 L CA -0.530 54.461 54.840 0.251 0.000 0.845 187 L CB 1.383 43.608 42.059 0.278 0.000 1.447 187 L HN 0.430 nan 8.230 nan 0.000 0.411 188 S N -0.193 115.653 115.700 0.243 0.000 2.566 188 S HA 0.833 5.303 4.470 0.000 0.000 0.298 188 S C -0.981 173.851 174.600 0.388 0.000 1.083 188 S CA -0.551 57.809 58.200 0.267 0.000 0.978 188 S CB 1.652 64.965 63.200 0.187 0.000 1.073 188 S HN 0.875 nan 8.310 nan 0.000 0.491 189 S N 1.653 117.566 115.700 0.355 0.000 2.594 189 S HA 0.724 5.194 4.470 0.000 0.000 0.296 189 S C -0.833 174.043 174.600 0.460 0.000 1.124 189 S CA -0.600 57.841 58.200 0.403 0.000 1.011 189 S CB 0.517 63.939 63.200 0.371 0.000 1.016 189 S HN 0.745 nan 8.310 nan 0.000 0.485 190 V N 2.405 122.515 119.914 0.327 0.000 3.046 190 V HA 1.024 5.144 4.120 0.000 0.000 0.316 190 V C -0.638 175.345 176.094 -0.185 0.000 1.104 190 V CA -0.698 61.680 62.300 0.130 0.000 1.006 190 V CB 1.503 33.443 31.823 0.195 0.000 1.058 190 V HN 0.813 nan 8.190 nan 0.000 0.440 191 V N 1.960 121.628 119.914 -0.410 0.000 3.012 191 V HA 0.805 4.925 4.120 0.000 0.000 0.307 191 V C -0.196 175.655 176.094 -0.404 0.000 1.166 191 V CA 0.496 62.473 62.300 -0.538 0.000 0.974 191 V CB 2.687 33.946 31.823 -0.941 0.000 1.040 191 V HN 1.480 nan 8.190 nan 0.000 0.428 192 T N 3.387 117.757 114.554 -0.307 0.000 2.867 192 T HA 0.840 5.190 4.350 0.000 0.000 0.282 192 T C -0.393 174.157 174.700 -0.249 0.000 1.000 192 T CA -0.220 61.742 62.100 -0.230 0.000 1.042 192 T CB 1.392 70.183 68.868 -0.128 0.000 0.973 192 T HN 1.656 nan 8.240 nan 0.000 0.465 193 V N -1.324 118.453 119.914 -0.229 0.000 3.159 193 V HA 0.778 4.898 4.120 0.000 0.000 0.308 193 V C -3.245 172.797 176.094 -0.087 0.000 1.190 193 V CA -3.334 58.857 62.300 -0.183 0.000 1.037 193 V CB 1.469 33.099 31.823 -0.322 0.000 1.060 193 V HN 0.638 nan 8.190 nan 0.000 0.437 194 P HA 0.120 nan 4.420 nan 0.000 0.263 194 P C 0.971 178.276 177.300 0.008 0.000 1.195 194 P CA 0.712 63.810 63.100 -0.003 0.000 0.762 194 P CB 1.007 32.719 31.700 0.020 0.000 0.799 195 S N 2.816 118.515 115.700 -0.002 0.000 2.442 195 S HA -0.136 4.334 4.470 0.000 0.000 0.236 195 S C 1.745 176.360 174.600 0.025 0.000 1.007 195 S CA 1.576 59.780 58.200 0.007 0.000 0.965 195 S CB -0.838 62.361 63.200 -0.001 0.000 0.773 195 S HN 0.498 nan 8.310 nan 0.000 0.504 196 S N 0.889 116.603 115.700 0.024 0.000 2.603 196 S HA -0.005 4.465 4.470 0.000 0.000 0.229 196 S C 1.671 176.297 174.600 0.043 0.000 0.972 196 S CA 0.959 59.176 58.200 0.028 0.000 0.935 196 S CB -0.570 62.641 63.200 0.019 0.000 0.769 196 S HN 0.713 nan 8.310 nan 0.000 0.536 197 S N 0.685 116.427 115.700 0.070 0.000 2.535 197 S HA 0.293 4.763 4.470 0.000 0.000 0.214 197 S C 1.525 176.207 174.600 0.138 0.000 0.980 197 S CA -0.303 57.958 58.200 0.102 0.000 0.907 197 S CB -0.606 62.687 63.200 0.156 0.000 0.790 197 S HN 0.513 nan 8.310 nan 0.000 0.510 198 L N 1.110 122.413 121.223 0.134 0.000 2.201 198 L HA 0.129 4.469 4.340 0.000 0.000 0.212 198 L C 2.619 179.545 176.870 0.093 0.000 1.105 198 L CA 1.144 56.075 54.840 0.152 0.000 0.775 198 L CB -0.694 41.428 42.059 0.105 0.000 0.913 198 L HN 0.560 nan 8.230 nan 0.000 0.440 199 G N -0.912 107.923 108.800 0.057 0.000 2.880 199 G HA2 0.022 3.982 3.960 0.000 0.000 0.209 199 G HA3 0.022 3.982 3.960 0.000 0.000 0.209 199 G C 0.618 175.528 174.900 0.016 0.000 1.157 199 G CA 0.686 45.806 45.100 0.034 0.000 0.779 199 G HN 0.391 nan 8.290 nan 0.000 0.539 206 Y N 1.128 121.501 120.300 0.121 0.000 2.326 206 Y HA 0.667 5.217 4.550 0.000 0.000 0.329 206 Y C -0.026 176.029 175.900 0.258 0.000 0.973 206 Y CA -1.117 57.117 58.100 0.223 0.000 1.162 206 Y CB 1.765 40.364 38.460 0.232 0.000 1.147 206 Y HN 0.796 nan 8.280 nan 0.000 0.456 207 I N 2.324 123.100 120.570 0.344 0.000 2.406 207 I HA 0.359 4.529 4.170 0.000 0.000 0.290 207 I C 0.040 176.074 176.117 -0.139 0.000 0.999 207 I CA -1.312 60.049 61.300 0.101 0.000 1.124 207 I CB 0.850 38.865 38.000 0.026 0.000 1.289 207 I HN 0.931 nan 8.210 nan 0.000 0.441 208 c N 3.517 121.791 118.600 -0.544 0.000 2.330 208 c HA 0.735 5.305 4.570 0.000 0.000 0.344 208 c C 0.030 173.812 174.090 -0.514 0.000 1.273 208 c CA -0.709 55.002 56.329 -1.031 0.000 1.879 208 c CB -0.878 40.715 42.510 -1.528 0.000 2.376 208 c HN 0.917 nan 8.230 nan 0.000 0.534 209 N N 2.047 120.484 118.700 -0.438 0.000 2.444 209 N HA 0.575 5.315 4.740 0.000 0.000 0.262 209 N C -0.969 174.400 175.510 -0.236 0.000 0.974 209 N CA -0.443 52.456 53.050 -0.252 0.000 0.933 209 N CB 1.718 40.106 38.487 -0.165 0.000 1.137 209 N HN 0.652 nan 8.380 nan 0.000 0.498 210 V N 1.951 121.747 119.914 -0.197 0.000 2.417 210 V HA 0.444 4.564 4.120 0.000 0.000 0.291 210 V C -0.338 175.679 176.094 -0.128 0.000 1.024 210 V CA -0.784 61.410 62.300 -0.176 0.000 0.861 210 V CB 1.389 33.098 31.823 -0.191 0.000 0.985 210 V HN 0.668 nan 8.190 nan 0.000 0.436 211 N N 2.185 120.819 118.700 -0.110 0.000 2.354 211 N HA 0.367 5.107 4.740 0.000 0.000 0.287 211 N C -1.137 174.346 175.510 -0.045 0.000 1.016 211 N CA -0.518 52.488 53.050 -0.074 0.000 0.871 211 N CB 1.322 39.765 38.487 -0.073 0.000 1.299 211 N HN 0.772 nan 8.380 nan 0.000 0.482 212 H N 2.603 121.589 119.070 -0.141 0.000 2.736 212 H HA 0.314 4.870 4.556 0.000 0.000 0.271 212 H C 0.809 176.086 175.328 -0.086 0.000 1.184 212 H CA -0.424 55.538 56.048 -0.143 0.000 1.378 212 H CB 0.750 30.421 29.762 -0.152 0.000 1.428 212 H HN 0.577 nan 8.280 nan 0.000 0.500 213 K N 3.792 124.016 120.400 -0.293 0.000 2.063 213 K HA -0.062 4.258 4.320 0.000 0.000 0.208 213 K C -0.984 175.422 176.600 -0.324 0.000 1.048 213 K CA 1.436 57.573 56.287 -0.250 0.000 0.928 213 K CB -0.484 31.916 32.500 -0.167 0.000 0.713 213 K HN 0.479 nan 8.250 nan 0.000 0.442 214 P HA -0.097 nan 4.420 nan 0.000 0.218 214 P C 1.063 178.222 177.300 -0.235 0.000 1.149 214 P CA 1.373 64.266 63.100 -0.346 0.000 0.817 214 P CB 0.061 31.551 31.700 -0.350 0.000 0.785 215 S N -2.472 113.048 115.700 -0.299 0.000 2.556 215 S HA 0.073 4.543 4.470 0.000 0.000 0.216 215 S C 0.817 175.405 174.600 -0.020 0.000 0.970 215 S CA -0.314 57.875 58.200 -0.019 0.000 0.912 215 S CB -1.115 62.218 63.200 0.223 0.000 0.790 215 S HN 0.016 nan 8.310 nan 0.000 0.504 216 N N 1.233 119.885 118.700 -0.080 0.000 2.727 216 N HA -0.118 4.622 4.740 0.000 0.000 0.249 216 N C -1.106 174.393 175.510 -0.019 0.000 1.048 216 N CA 1.182 54.202 53.050 -0.050 0.000 0.714 216 N CB -1.497 36.970 38.487 -0.033 0.000 0.959 216 N HN 0.482 nan 8.380 nan 0.000 0.544 217 T N 1.099 115.653 114.554 0.001 0.000 2.794 217 T HA 0.418 4.768 4.350 0.000 0.000 0.280 217 T C 0.237 174.931 174.700 -0.009 0.000 0.987 217 T CA -0.237 61.874 62.100 0.018 0.000 0.993 217 T CB 2.009 70.921 68.868 0.073 0.000 0.939 217 T HN 0.050 nan 8.240 nan 0.000 0.449 218 K N 2.415 122.798 120.400 -0.029 0.000 2.463 218 K HA 0.682 5.002 4.320 0.000 0.000 0.255 218 K C -1.463 175.101 176.600 -0.060 0.000 0.942 218 K CA -0.595 55.662 56.287 -0.049 0.000 0.814 218 K CB 1.761 34.233 32.500 -0.047 0.000 1.122 218 K HN 0.309 nan 8.250 nan 0.000 0.425 219 V N 3.235 123.098 119.914 -0.084 0.000 2.577 219 V HA 0.319 4.439 4.120 0.000 0.000 0.303 219 V C -1.098 174.927 176.094 -0.114 0.000 1.042 219 V CA -0.991 61.251 62.300 -0.096 0.000 0.872 219 V CB 1.957 33.710 31.823 -0.117 0.000 0.998 219 V HN 0.727 nan 8.190 nan 0.000 0.423 220 D N 3.812 124.154 120.400 -0.096 0.000 2.256 220 D HA 0.505 5.146 4.640 0.000 0.000 0.240 220 D C -0.442 175.804 176.300 -0.090 0.000 1.062 220 D CA -0.559 53.379 54.000 -0.103 0.000 0.832 220 D CB 2.487 43.242 40.800 -0.075 0.000 1.135 220 D HN 0.347 nan 8.370 nan 0.000 0.484 221 K N 1.864 122.198 120.400 -0.110 0.000 2.413 221 K HA 0.276 4.596 4.320 0.000 0.000 0.257 221 K C -0.406 176.178 176.600 -0.027 0.000 0.946 221 K CA -0.725 55.520 56.287 -0.069 0.000 0.823 221 K CB 1.725 34.173 32.500 -0.086 0.000 1.109 221 K HN 0.172 nan 8.250 nan 0.000 0.427 226 E N 5.244 125.533 120.200 0.149 0.000 2.429 226 E HA 0.729 5.079 4.350 0.000 0.000 0.276 226 E C -3.050 173.609 176.600 0.099 0.000 0.953 226 E CA -2.227 54.251 56.400 0.131 0.000 0.787 226 E CB 2.600 32.361 29.700 0.102 0.000 1.307 226 E HN 0.396 nan 8.360 nan 0.000 0.458 227 P HA -0.023 nan 4.420 nan 0.000 0.266 227 P C -0.764 176.568 177.300 0.053 0.000 1.195 227 P CA 0.102 63.239 63.100 0.062 0.000 0.768 227 P CB 0.897 32.630 31.700 0.055 0.000 0.838 228 K N 0.000 120.427 120.400 0.045 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.310 56.287 0.038 0.000 0.838 228 K CB 0.000 32.521 32.500 0.035 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543