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 1emb_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 3 K N 0.500 120.881 120.400 -0.032 0.000 2.103 3 K HA 0.178 4.497 4.320 -0.002 0.000 0.204 3 K C 1.530 178.125 176.600 -0.009 0.000 1.052 3 K CA 1.492 57.764 56.287 -0.025 0.000 0.945 3 K CB -0.810 31.672 32.500 -0.030 0.000 0.722 3 K HN 0.625 nan 8.250 nan 0.000 0.443 4 G N 0.688 109.504 108.800 0.027 0.000 2.719 4 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.211 4 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.211 4 G C 1.118 176.134 174.900 0.194 0.000 1.140 4 G CA -0.066 45.105 45.100 0.118 0.000 0.790 4 G HN 0.359 nan 8.290 nan 0.000 0.529 5 E N 0.430 120.695 120.200 0.108 0.000 2.136 5 E HA -0.298 4.051 4.350 -0.002 0.000 0.208 5 E C 2.145 178.822 176.600 0.128 0.000 1.035 5 E CA 1.631 58.095 56.400 0.107 0.000 0.838 5 E CB -0.089 29.623 29.700 0.021 0.000 0.748 5 E HN 0.659 nan 8.360 nan 0.000 0.459 6 E N 0.205 120.434 120.200 0.048 0.000 2.265 6 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 6 E C 2.012 178.588 176.600 -0.039 0.000 0.996 6 E CA 0.581 56.983 56.400 0.003 0.000 0.832 6 E CB -0.029 29.651 29.700 -0.034 0.000 0.756 6 E HN 0.299 nan 8.360 nan 0.000 0.491 7 L N -0.426 120.748 121.223 -0.082 0.000 2.376 7 L HA -0.037 4.301 4.340 -0.002 0.000 0.219 7 L C 1.039 177.699 176.870 -0.350 0.000 1.133 7 L CA 0.458 55.096 54.840 -0.336 0.000 0.816 7 L CB -0.031 41.642 42.059 -0.644 0.000 0.933 7 L HN 0.146 nan 8.230 nan 0.000 0.449 8 F N -1.047 118.922 119.950 0.031 0.000 2.647 8 F HA 0.058 4.584 4.527 -0.002 0.000 0.300 8 F C 2.225 178.058 175.800 0.055 0.000 1.106 8 F CA 0.121 58.167 58.000 0.076 0.000 1.313 8 F CB -0.373 38.645 39.000 0.031 0.000 1.007 8 F HN 0.008 nan 8.300 nan 0.000 0.536 9 T N -2.560 112.073 114.554 0.131 0.000 2.833 9 T HA 0.092 4.441 4.350 -0.002 0.000 0.269 9 T C 1.351 176.091 174.700 0.066 0.000 1.054 9 T CA 1.010 63.156 62.100 0.076 0.000 1.135 9 T CB -0.373 68.514 68.868 0.033 0.000 0.869 9 T HN 0.232 nan 8.240 nan 0.000 0.466 10 G N 0.394 109.241 108.800 0.078 0.000 3.107 10 G HA2 0.553 4.512 3.960 -0.002 0.000 0.232 10 G HA3 0.553 4.512 3.960 -0.002 0.000 0.232 10 G C -1.064 173.910 174.900 0.123 0.000 1.339 10 G CA -0.768 44.379 45.100 0.078 0.000 1.033 10 G HN 0.227 nan 8.290 nan 0.000 0.567 11 V N 0.571 120.546 119.914 0.101 0.000 2.455 11 V HA 0.299 4.417 4.120 -0.002 0.000 0.273 11 V C -0.021 176.135 176.094 0.104 0.000 1.045 11 V CA -0.250 62.111 62.300 0.100 0.000 0.976 11 V CB 0.848 32.709 31.823 0.064 0.000 0.993 11 V HN 0.346 nan 8.190 nan 0.000 0.475 12 V N 8.634 128.643 119.914 0.157 0.000 2.398 12 V HA 0.387 4.506 4.120 -0.002 0.000 0.286 12 V C -2.097 174.040 176.094 0.072 0.000 1.026 12 V CA -1.969 60.444 62.300 0.189 0.000 0.868 12 V CB 1.900 33.973 31.823 0.417 0.000 0.982 12 V HN 0.728 nan 8.190 nan 0.000 0.443 13 P HA 0.374 nan 4.420 nan 0.000 0.271 13 P C -0.821 176.471 177.300 -0.013 0.000 1.216 13 P CA 0.031 63.126 63.100 -0.008 0.000 0.776 13 P CB 0.903 32.607 31.700 0.005 0.000 0.881 14 I N 2.315 122.839 120.570 -0.076 0.000 2.569 14 I HA 0.412 4.581 4.170 -0.002 0.000 0.296 14 I C -0.492 175.581 176.117 -0.073 0.000 1.028 14 I CA -0.996 60.263 61.300 -0.068 0.000 1.082 14 I CB 2.068 39.986 38.000 -0.137 0.000 1.264 14 I HN 0.127 nan 8.210 nan 0.000 0.429 15 L N 6.982 128.181 121.223 -0.039 0.000 2.376 15 L HA 0.643 4.982 4.340 -0.002 0.000 0.275 15 L C -1.148 175.725 176.870 0.006 0.000 0.987 15 L CA -0.444 54.375 54.840 -0.034 0.000 0.828 15 L CB 1.843 43.890 42.059 -0.020 0.000 1.249 15 L HN 0.283 nan 8.230 nan 0.000 0.409 16 V N 4.288 124.212 119.914 0.016 0.000 2.487 16 V HA 0.646 4.765 4.120 -0.002 0.000 0.298 16 V C -0.786 175.373 176.094 0.107 0.000 1.028 16 V CA -0.648 61.716 62.300 0.107 0.000 0.860 16 V CB 1.796 33.757 31.823 0.231 0.000 0.991 16 V HN 0.655 nan 8.190 nan 0.000 0.427 17 E N 4.851 125.124 120.200 0.122 0.000 2.244 17 E HA 0.550 4.899 4.350 -0.002 0.000 0.260 17 E C -1.185 175.494 176.600 0.131 0.000 0.884 17 E CA -0.471 55.992 56.400 0.106 0.000 0.777 17 E CB 3.105 32.842 29.700 0.062 0.000 1.197 17 E HN 0.630 nan 8.360 nan 0.000 0.416 18 L N 2.028 123.342 121.223 0.152 0.000 2.386 18 L HA 0.570 4.909 4.340 -0.002 0.000 0.271 18 L C -1.300 175.569 176.870 -0.002 0.000 0.993 18 L CA -0.503 54.414 54.840 0.128 0.000 0.819 18 L CB 1.755 43.993 42.059 0.299 0.000 1.294 18 L HN 0.165 nan 8.230 nan 0.000 0.414 19 D N 3.848 124.190 120.400 -0.097 0.000 2.492 19 D HA 0.658 5.297 4.640 -0.002 0.000 0.248 19 D C -0.479 175.589 176.300 -0.387 0.000 1.101 19 D CA -0.034 53.837 54.000 -0.214 0.000 0.840 19 D CB 2.168 42.890 40.800 -0.130 0.000 1.209 19 D HN 0.808 nan 8.370 nan 0.000 0.524 20 G N 0.654 108.983 108.800 -0.786 0.000 2.574 20 G HA2 0.493 4.452 3.960 -0.002 0.000 0.299 20 G HA3 0.493 4.452 3.960 -0.002 0.000 0.299 20 G C -1.550 172.868 174.900 -0.804 0.000 1.298 20 G CA -0.514 44.011 45.100 -0.958 0.000 0.952 20 G HN 0.267 nan 8.290 nan 0.000 0.477 21 D N 0.211 120.408 120.400 -0.338 0.000 2.602 21 D HA 0.407 5.046 4.640 -0.002 0.000 0.245 21 D C -1.181 175.165 176.300 0.076 0.000 1.325 21 D CA -0.308 53.657 54.000 -0.058 0.000 0.952 21 D CB 1.896 42.662 40.800 -0.056 0.000 1.317 21 D HN 0.197 nan 8.370 nan 0.000 0.577 22 V N 4.593 124.634 119.914 0.211 0.000 2.326 22 V HA 0.336 4.455 4.120 -0.002 0.000 0.281 22 V C 0.132 176.340 176.094 0.191 0.000 1.015 22 V CA -0.862 61.521 62.300 0.137 0.000 0.823 22 V CB 0.884 32.701 31.823 -0.010 0.000 1.009 22 V HN 0.681 nan 8.190 nan 0.000 0.436 23 N N 4.146 122.952 118.700 0.177 0.000 2.725 23 N HA -0.197 4.542 4.740 -0.002 0.000 0.251 23 N C 1.173 176.716 175.510 0.056 0.000 1.031 23 N CA 1.701 54.853 53.050 0.170 0.000 0.720 23 N CB -1.051 37.583 38.487 0.245 0.000 0.930 23 N HN 1.455 nan 8.380 nan 0.000 0.543 24 G N -1.767 107.036 108.800 0.005 0.000 2.184 24 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.264 24 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.264 24 G C -0.173 174.613 174.900 -0.190 0.000 0.975 24 G CA 0.560 45.596 45.100 -0.106 0.000 0.642 24 G HN 0.728 nan 8.290 nan 0.000 0.536 25 H N 1.347 120.448 119.070 0.051 0.000 2.741 25 H HA 0.478 5.033 4.556 -0.002 0.000 0.282 25 H C 0.543 175.978 175.328 0.178 0.000 1.122 25 H CA -0.202 55.892 56.048 0.075 0.000 1.293 25 H CB 0.615 30.392 29.762 0.026 0.000 1.415 25 H HN 0.256 nan 8.280 nan 0.000 0.472 26 K N 3.928 124.449 120.400 0.202 0.000 2.174 26 K HA 0.396 4.715 4.320 -0.002 0.000 0.275 26 K C -0.737 176.026 176.600 0.271 0.000 1.015 26 K CA -0.478 55.894 56.287 0.142 0.000 0.933 26 K CB 1.160 33.675 32.500 0.026 0.000 1.025 26 K HN 0.446 nan 8.250 nan 0.000 0.463 27 F N -2.516 117.424 119.950 -0.016 0.000 2.773 27 F HA 0.550 5.075 4.527 -0.002 0.000 0.314 27 F C -1.190 174.609 175.800 -0.002 0.000 1.160 27 F CA -1.015 56.975 58.000 -0.016 0.000 0.920 27 F CB 1.429 40.400 39.000 -0.048 0.000 1.323 27 F HN 0.263 nan 8.300 nan 0.000 0.457 28 S N 0.745 116.533 115.700 0.146 0.000 2.548 28 S HA 0.817 5.286 4.470 -0.002 0.000 0.276 28 S C -1.636 173.087 174.600 0.204 0.000 1.129 28 S CA -0.678 57.566 58.200 0.074 0.000 0.931 28 S CB 2.131 65.356 63.200 0.041 0.000 1.068 28 S HN 0.665 nan 8.310 nan 0.000 0.480 29 V N 2.201 122.242 119.914 0.212 0.000 2.709 29 V HA 0.658 4.777 4.120 -0.002 0.000 0.308 29 V C -0.351 175.853 176.094 0.184 0.000 1.062 29 V CA -0.610 61.847 62.300 0.262 0.000 0.901 29 V CB 2.179 34.225 31.823 0.372 0.000 1.003 29 V HN 0.797 nan 8.190 nan 0.000 0.425 30 S N 1.793 117.587 115.700 0.158 0.000 2.482 30 S HA 0.878 5.347 4.470 -0.002 0.000 0.303 30 S C 0.082 174.712 174.600 0.050 0.000 1.091 30 S CA -0.418 57.836 58.200 0.091 0.000 1.057 30 S CB 1.852 65.084 63.200 0.053 0.000 1.031 30 S HN 1.170 nan 8.310 nan 0.000 0.485 31 G N 1.612 110.392 108.800 -0.033 0.000 2.620 31 G HA2 0.675 4.634 3.960 -0.002 0.000 0.301 31 G HA3 0.675 4.634 3.960 -0.002 0.000 0.301 31 G C -1.669 173.056 174.900 -0.291 0.000 1.347 31 G CA -0.633 44.279 45.100 -0.313 0.000 0.971 31 G HN 0.575 nan 8.290 nan 0.000 0.488 32 E N -0.336 119.639 120.200 -0.373 0.000 2.317 32 E HA 0.732 5.081 4.350 -0.002 0.000 0.270 32 E C -0.022 176.392 176.600 -0.309 0.000 0.885 32 E CA -0.815 55.428 56.400 -0.261 0.000 0.760 32 E CB 2.783 32.374 29.700 -0.180 0.000 1.227 32 E HN 0.889 nan 8.360 nan 0.000 0.434 33 G N 1.359 110.017 108.800 -0.238 0.000 2.428 33 G HA2 0.364 4.323 3.960 -0.002 0.000 0.305 33 G HA3 0.364 4.323 3.960 -0.002 0.000 0.305 33 G C -1.535 173.243 174.900 -0.204 0.000 1.260 33 G CA -0.703 44.255 45.100 -0.237 0.000 0.853 33 G HN 0.428 nan 8.290 nan 0.000 0.480 34 E N -1.454 118.607 120.200 -0.233 0.000 2.393 34 E HA 0.602 4.951 4.350 -0.002 0.000 0.273 34 E C -0.647 175.715 176.600 -0.396 0.000 0.918 34 E CA -1.004 55.253 56.400 -0.239 0.000 0.773 34 E CB 2.681 32.297 29.700 -0.140 0.000 1.275 34 E HN 0.821 nan 8.360 nan 0.000 0.451 35 G N 0.634 109.123 108.800 -0.518 0.000 2.617 35 G HA2 0.433 4.392 3.960 -0.002 0.000 0.306 35 G HA3 0.433 4.392 3.960 -0.002 0.000 0.306 35 G C -1.441 173.381 174.900 -0.131 0.000 1.360 35 G CA -0.352 44.267 45.100 -0.801 0.000 0.983 35 G HN 0.378 nan 8.290 nan 0.000 0.496 36 D N 1.800 122.226 120.400 0.044 0.000 2.400 36 D HA 0.430 5.069 4.640 -0.002 0.000 0.272 36 D C 1.289 177.723 176.300 0.224 0.000 1.220 36 D CA -0.110 54.003 54.000 0.188 0.000 0.897 36 D CB 1.215 42.136 40.800 0.202 0.000 1.134 36 D HN 0.372 nan 8.370 nan 0.000 0.507 37 A N 1.964 124.986 122.820 0.336 0.000 2.032 37 A HA -0.167 4.152 4.320 -0.002 0.000 0.221 37 A C 2.006 179.629 177.584 0.066 0.000 1.165 37 A CA 1.695 53.874 52.037 0.237 0.000 0.645 37 A CB -0.378 18.747 19.000 0.208 0.000 0.807 37 A HN 0.509 nan 8.150 nan 0.000 0.453 38 T N -1.314 113.192 114.554 -0.080 0.000 2.803 38 T HA -0.140 4.208 4.350 -0.002 0.000 0.269 38 T C 0.905 175.359 174.700 -0.409 0.000 1.052 38 T CA 1.737 63.637 62.100 -0.332 0.000 1.136 38 T CB -0.367 68.142 68.868 -0.599 0.000 0.864 38 T HN 0.674 nan 8.240 nan 0.000 0.467 39 Y N -0.197 120.192 120.300 0.148 0.000 2.584 39 Y HA 0.474 5.023 4.550 -0.002 0.000 0.254 39 Y C 1.633 177.663 175.900 0.216 0.000 1.177 39 Y CA -1.094 57.107 58.100 0.169 0.000 1.216 39 Y CB -0.268 38.307 38.460 0.191 0.000 1.172 39 Y HN 0.192 nan 8.280 nan 0.000 0.529 40 G N 1.520 110.471 108.800 0.252 0.000 2.341 40 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.292 40 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.292 40 G C 0.203 175.217 174.900 0.190 0.000 1.021 40 G CA 0.626 45.857 45.100 0.218 0.000 0.905 40 G HN 0.393 nan 8.290 nan 0.000 0.508 41 K N -0.452 120.035 120.400 0.145 0.000 2.182 41 K HA 0.781 5.100 4.320 -0.002 0.000 0.262 41 K C -0.401 176.076 176.600 -0.205 0.000 0.957 41 K CA -0.991 55.217 56.287 -0.131 0.000 0.842 41 K CB 0.841 33.355 32.500 0.022 0.000 1.099 41 K HN 0.147 nan 8.250 nan 0.000 0.438 42 L N 2.676 123.684 121.223 -0.359 0.000 2.408 42 L HA 0.419 4.758 4.340 -0.002 0.000 0.268 42 L C -0.923 175.772 176.870 -0.291 0.000 0.986 42 L CA -0.616 54.039 54.840 -0.308 0.000 0.820 42 L CB 2.492 44.417 42.059 -0.223 0.000 1.303 42 L HN 0.847 nan 8.230 nan 0.000 0.411 43 T N 1.646 116.048 114.554 -0.254 0.000 2.949 43 T HA 0.779 5.128 4.350 -0.002 0.000 0.300 43 T C -0.899 173.664 174.700 -0.228 0.000 0.988 43 T CA -0.567 61.409 62.100 -0.206 0.000 0.993 43 T CB 0.887 69.654 68.868 -0.169 0.000 0.984 43 T HN 0.331 nan 8.240 nan 0.000 0.442 44 L N 2.264 123.348 121.223 -0.231 0.000 2.422 44 L HA 0.678 5.017 4.340 -0.002 0.000 0.264 44 L C -0.554 176.030 176.870 -0.476 0.000 0.984 44 L CA -0.972 53.621 54.840 -0.413 0.000 0.819 44 L CB 2.799 44.568 42.059 -0.483 0.000 1.330 44 L HN 0.657 nan 8.230 nan 0.000 0.410 45 K N 2.333 122.345 120.400 -0.646 0.000 2.450 45 K HA 0.604 4.923 4.320 -0.002 0.000 0.257 45 K C -1.699 174.486 176.600 -0.690 0.000 0.953 45 K CA -0.399 55.597 56.287 -0.486 0.000 0.844 45 K CB 1.035 33.377 32.500 -0.262 0.000 1.103 45 K HN 0.288 nan 8.250 nan 0.000 0.429 46 F N 4.462 124.294 119.950 -0.198 0.000 2.458 46 F HA 0.524 5.050 4.527 -0.001 0.000 0.330 46 F C 0.251 176.004 175.800 -0.077 0.000 1.082 46 F CA -0.993 56.884 58.000 -0.204 0.000 0.995 46 F CB 1.238 40.043 39.000 -0.325 0.000 1.170 46 F HN 0.145 nan 8.300 nan 0.000 0.478 47 I N 2.015 122.744 120.570 0.265 0.000 2.533 47 I HA 0.146 4.314 4.170 -0.002 0.000 0.290 47 I C -0.813 175.552 176.117 0.415 0.000 1.056 47 I CA -0.605 60.880 61.300 0.308 0.000 1.057 47 I CB 1.590 39.673 38.000 0.139 0.000 1.240 47 I HN 0.596 nan 8.210 nan 0.000 0.423 48 C N 6.206 125.810 119.300 0.507 0.000 2.416 48 C HA 0.214 4.673 4.460 -0.002 0.000 0.355 48 C C 1.928 177.050 174.990 0.220 0.000 1.211 48 C CA 0.057 59.278 59.018 0.339 0.000 1.699 48 C CB -0.836 27.039 27.740 0.225 0.000 2.310 48 C HN 0.997 nan 8.230 nan 0.000 0.539 49 T N 0.963 115.626 114.554 0.181 0.000 3.023 49 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 49 T C 1.241 176.003 174.700 0.103 0.000 1.093 49 T CA 1.605 63.779 62.100 0.124 0.000 1.129 49 T CB -0.457 68.469 68.868 0.098 0.000 0.899 49 T HN 0.827 nan 8.240 nan 0.000 0.491 50 T N -1.610 113.015 114.554 0.117 0.000 3.188 50 T HA 0.600 4.949 4.350 -0.002 0.000 0.250 50 T C 1.398 176.148 174.700 0.083 0.000 1.077 50 T CA 0.101 62.259 62.100 0.097 0.000 0.967 50 T CB -0.217 68.722 68.868 0.118 0.000 1.006 50 T HN 0.846 nan 8.240 nan 0.000 0.552 51 G N 1.754 110.605 108.800 0.086 0.000 2.952 51 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.226 51 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.226 51 G C -1.077 173.859 174.900 0.061 0.000 1.462 51 G CA -0.788 44.352 45.100 0.066 0.000 1.157 51 G HN 0.547 nan 8.290 nan 0.000 0.544 52 K N 0.452 120.860 120.400 0.014 0.000 2.185 52 K HA 0.650 4.968 4.320 -0.002 0.000 0.269 52 K C -0.434 176.084 176.600 -0.136 0.000 0.987 52 K CA -0.751 55.513 56.287 -0.038 0.000 0.865 52 K CB 2.307 34.769 32.500 -0.063 0.000 1.090 52 K HN 0.422 nan 8.250 nan 0.000 0.450 53 L N 6.022 127.092 121.223 -0.255 0.000 2.477 53 L HA 0.092 4.431 4.340 -0.002 0.000 0.272 53 L C -1.688 174.920 176.870 -0.436 0.000 1.157 53 L CA -1.131 53.396 54.840 -0.522 0.000 0.889 53 L CB 0.606 42.094 42.059 -0.952 0.000 1.158 53 L HN 0.571 nan 8.230 nan 0.000 0.473 54 P HA -0.034 nan 4.420 nan 0.000 0.225 54 P C -0.087 176.956 177.300 -0.428 0.000 1.156 54 P CA 0.694 63.542 63.100 -0.419 0.000 0.787 54 P CB -0.067 31.337 31.700 -0.493 0.000 0.802 55 V N -5.173 114.365 119.914 -0.628 0.000 3.103 55 V HA 0.719 4.838 4.120 -0.002 0.000 0.318 55 V C -2.966 172.806 176.094 -0.538 0.000 1.114 55 V CA -3.178 58.727 62.300 -0.660 0.000 1.020 55 V CB 1.176 32.660 31.823 -0.567 0.000 1.085 55 V HN -0.302 nan 8.190 nan 0.000 0.446 56 P HA 0.298 nan 4.420 nan 0.000 0.285 56 P C -0.139 177.132 177.300 -0.049 0.000 1.259 56 P CA -0.138 62.847 63.100 -0.192 0.000 0.794 56 P CB 0.674 32.287 31.700 -0.146 0.000 0.940 57 W N 4.108 125.472 121.300 0.106 0.000 2.304 57 W HA -0.184 4.475 4.660 -0.002 0.000 0.315 57 W C -0.603 176.013 176.519 0.161 0.000 1.233 57 W CA 1.608 59.060 57.345 0.178 0.000 1.261 57 W CB -2.576 27.075 29.460 0.319 0.000 1.150 57 W HN 0.494 nan 8.180 nan 0.000 0.494 58 P HA -0.199 nan 4.420 nan 0.000 0.219 58 P C 1.545 179.065 177.300 0.366 0.000 1.146 58 P CA 2.830 66.170 63.100 0.400 0.000 0.808 58 P CB -0.673 31.242 31.700 0.359 0.000 0.779 59 T N -3.627 110.999 114.554 0.120 0.000 3.035 59 T HA -0.015 4.333 4.350 -0.002 0.000 0.268 59 T C 1.612 176.485 174.700 0.288 0.000 1.109 59 T CA 0.770 62.975 62.100 0.174 0.000 1.119 59 T CB -0.972 67.900 68.868 0.008 0.000 0.900 59 T HN 0.082 nan 8.240 nan 0.000 0.503 60 L N 0.361 121.636 121.223 0.085 0.000 2.554 60 L HA 0.208 4.547 4.340 -0.002 0.000 0.225 60 L C 2.543 179.185 176.870 -0.379 0.000 1.104 60 L CA -0.114 54.532 54.840 -0.324 0.000 0.866 60 L CB -0.259 41.343 42.059 -0.761 0.000 1.047 60 L HN 0.116 nan 8.230 nan 0.000 0.468 61 V N 0.816 120.751 119.914 0.035 0.000 2.231 61 V HA -0.385 3.734 4.120 -0.002 0.000 0.250 61 V C 2.775 178.904 176.094 0.058 0.000 1.058 61 V CA 2.880 65.205 62.300 0.041 0.000 1.022 61 V CB -1.019 30.724 31.823 -0.133 0.000 0.640 61 V HN 0.690 nan 8.190 nan 0.000 0.445 62 T N -3.591 111.068 114.554 0.175 0.000 2.929 62 T HA -0.186 4.163 4.350 -0.002 0.000 0.271 62 T C 1.660 176.475 174.700 0.192 0.000 1.085 62 T CA 1.895 64.128 62.100 0.222 0.000 1.125 62 T CB -0.522 68.580 68.868 0.390 0.000 0.874 62 T HN 0.493 nan 8.240 nan 0.000 0.494 63 T N 1.245 115.846 114.554 0.078 0.000 2.809 63 T HA 0.239 4.588 4.350 -0.002 0.000 0.260 63 T C 0.494 175.242 174.700 0.079 0.000 1.039 63 T CA 0.315 62.422 62.100 0.013 0.000 1.141 63 T CB -0.322 68.446 68.868 -0.167 0.000 0.869 63 T HN 0.272 nan 8.240 nan 0.000 0.437 69 Q N 0.448 120.152 119.800 -0.159 0.000 2.541 69 Q HA -0.076 4.263 4.340 -0.002 0.000 0.215 69 Q C 2.053 177.686 176.000 -0.612 0.000 0.977 69 Q CA 1.644 57.111 55.803 -0.560 0.000 0.934 69 Q CB -0.109 27.970 28.738 -1.099 0.000 0.988 69 Q HN 1.124 nan 8.270 nan 0.000 0.521 70 C N -1.609 117.472 119.300 -0.365 0.000 2.449 70 C HA 0.038 4.497 4.460 -0.002 0.000 0.283 70 C C 1.581 176.115 174.990 -0.760 0.000 1.453 70 C CA -0.385 58.344 59.018 -0.482 0.000 1.779 70 C CB -1.284 26.192 27.740 -0.439 0.000 1.779 70 C HN 0.259 nan 8.230 nan 0.000 0.546 71 F N 2.191 122.028 119.950 -0.187 0.000 2.797 71 F HA 0.209 4.735 4.527 -0.002 0.000 0.302 71 F C 1.567 177.337 175.800 -0.050 0.000 1.130 71 F CA 0.001 57.949 58.000 -0.087 0.000 1.387 71 F CB -0.510 38.493 39.000 0.005 0.000 1.107 71 F HN 0.049 nan 8.300 nan 0.000 0.577 72 S N 0.787 116.520 115.700 0.054 0.000 2.572 72 S HA 0.142 4.611 4.470 -0.002 0.000 0.279 72 S C 0.429 175.130 174.600 0.167 0.000 1.341 72 S CA -0.622 57.642 58.200 0.107 0.000 1.043 72 S CB 0.681 63.967 63.200 0.144 0.000 0.887 72 S HN 0.294 nan 8.310 nan 0.000 0.516 73 R N 1.691 122.265 120.500 0.123 0.000 2.202 73 R HA 0.236 4.575 4.340 -0.002 0.000 0.334 73 R C -1.721 174.624 176.300 0.075 0.000 1.036 73 R CA -0.257 55.913 56.100 0.117 0.000 0.878 73 R CB 0.187 30.543 30.300 0.093 0.000 1.067 73 R HN 0.567 nan 8.270 nan 0.000 0.457 74 Y N 6.150 126.424 120.300 -0.044 0.000 2.353 74 Y HA 0.327 4.875 4.550 -0.002 0.000 0.340 74 Y C -1.730 174.108 175.900 -0.102 0.000 0.972 74 Y CA -2.543 55.508 58.100 -0.081 0.000 1.157 74 Y CB 1.353 39.766 38.460 -0.078 0.000 1.157 74 Y HN 0.619 nan 8.280 nan 0.000 0.495 75 P HA -0.078 nan 4.420 nan 0.000 0.269 75 P C 0.907 178.152 177.300 -0.090 0.000 1.209 75 P CA 0.127 63.167 63.100 -0.099 0.000 0.776 75 P CB 0.934 32.509 31.700 -0.209 0.000 0.876 76 D N 2.202 122.610 120.400 0.013 0.000 2.157 76 D HA -0.279 4.360 4.640 -0.002 0.000 0.191 76 D C 1.337 177.666 176.300 0.049 0.000 1.004 76 D CA 1.701 55.727 54.000 0.043 0.000 0.854 76 D CB -0.165 40.680 40.800 0.075 0.000 0.936 76 D HN 0.635 nan 8.370 nan 0.000 0.446 77 H N -0.318 118.773 119.070 0.036 0.000 2.491 77 H HA -0.036 4.519 4.556 -0.002 0.000 0.290 77 H C 1.697 177.066 175.328 0.069 0.000 1.050 77 H CA 0.687 56.758 56.048 0.038 0.000 1.309 77 H CB -0.473 29.305 29.762 0.028 0.000 1.392 77 H HN 0.300 nan 8.280 nan 0.000 0.554 78 M N 0.393 119.846 119.600 -0.245 0.000 2.371 78 M HA 0.113 4.592 4.480 -0.002 0.000 0.246 78 M C 1.612 177.979 176.300 0.111 0.000 1.103 78 M CA -0.043 55.237 55.300 -0.034 0.000 1.010 78 M CB 0.453 32.932 32.600 -0.203 0.000 1.457 78 M HN 0.028 nan 8.290 nan 0.000 0.486 79 K N 1.448 121.864 120.400 0.026 0.000 2.127 79 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 79 K C 1.821 178.337 176.600 -0.140 0.000 1.047 79 K CA 1.676 57.938 56.287 -0.041 0.000 0.927 79 K CB -0.329 32.146 32.500 -0.042 0.000 0.716 79 K HN 0.444 nan 8.250 nan 0.000 0.450 80 R N -0.026 120.361 120.500 -0.189 0.000 2.339 80 R HA -0.066 4.273 4.340 -0.002 0.000 0.199 80 R C 0.764 176.794 176.300 -0.450 0.000 1.018 80 R CA 1.185 57.098 56.100 -0.312 0.000 1.036 80 R CB -0.163 29.943 30.300 -0.323 0.000 0.899 80 R HN 0.322 nan 8.270 nan 0.000 0.473 81 H N -0.186 118.829 119.070 -0.090 0.000 2.586 81 H HA 0.094 4.649 4.556 -0.002 0.000 0.273 81 H C -0.343 174.908 175.328 -0.129 0.000 0.997 81 H CA -0.200 55.797 56.048 -0.085 0.000 1.177 81 H CB 0.340 29.985 29.762 -0.195 0.000 1.471 81 H HN 0.204 nan 8.280 nan 0.000 0.538 82 D N 1.025 121.223 120.400 -0.337 0.000 2.470 82 D HA -0.065 4.574 4.640 -0.002 0.000 0.226 82 D C 1.070 177.193 176.300 -0.295 0.000 1.196 82 D CA -0.384 53.221 54.000 -0.658 0.000 0.979 82 D CB -0.466 39.729 40.800 -1.008 0.000 1.059 82 D HN 0.105 nan 8.370 nan 0.000 0.515 83 F N 3.414 123.141 119.950 -0.371 0.000 2.134 83 F HA -0.144 4.382 4.527 -0.002 0.000 0.299 83 F C 1.240 176.812 175.800 -0.379 0.000 1.097 83 F CA 1.275 59.035 58.000 -0.400 0.000 1.264 83 F CB -0.235 38.444 39.000 -0.535 0.000 1.001 83 F HN 0.195 nan 8.300 nan 0.000 0.479 84 F N 1.260 121.160 119.950 -0.082 0.000 2.043 84 F HA -0.212 4.314 4.527 -0.002 0.000 0.297 84 F C 2.471 178.174 175.800 -0.162 0.000 1.121 84 F CA 2.063 59.980 58.000 -0.137 0.000 1.199 84 F CB -1.161 37.817 39.000 -0.036 0.000 0.968 84 F HN -0.130 nan 8.300 nan 0.000 0.478 85 K N 0.076 120.425 120.400 -0.086 0.000 2.103 85 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 85 K C 2.323 178.903 176.600 -0.033 0.000 1.052 85 K CA 1.377 57.590 56.287 -0.124 0.000 0.945 85 K CB -0.422 31.912 32.500 -0.277 0.000 0.722 85 K HN 0.309 nan 8.250 nan 0.000 0.443 86 S N 0.915 116.519 115.700 -0.161 0.000 2.440 86 S HA -0.125 4.344 4.470 -0.002 0.000 0.238 86 S C 2.007 176.509 174.600 -0.163 0.000 1.010 86 S CA 1.101 59.202 58.200 -0.165 0.000 0.972 86 S CB -0.133 62.939 63.200 -0.214 0.000 0.774 86 S HN 0.280 nan 8.310 nan 0.000 0.501 87 A N 1.038 123.730 122.820 -0.213 0.000 2.169 87 A HA 0.399 4.718 4.320 -0.002 0.000 0.212 87 A C 1.040 178.640 177.584 0.026 0.000 1.153 87 A CA 0.116 52.071 52.037 -0.137 0.000 0.756 87 A CB -0.319 18.581 19.000 -0.166 0.000 0.813 87 A HN 0.528 nan 8.150 nan 0.000 0.471 88 M N -0.015 119.646 119.600 0.102 0.000 2.255 88 M HA 0.218 4.697 4.480 -0.002 0.000 0.336 88 M C -1.911 174.438 176.300 0.081 0.000 1.135 88 M CA -2.339 53.072 55.300 0.185 0.000 1.145 88 M CB 0.064 32.913 32.600 0.416 0.000 1.473 88 M HN -0.055 nan 8.290 nan 0.000 0.462 89 P HA 0.092 nan 4.420 nan 0.000 0.261 89 P C 0.424 177.809 177.300 0.142 0.000 1.268 89 P CA 0.573 63.761 63.100 0.147 0.000 0.833 89 P CB 0.291 31.976 31.700 -0.025 0.000 1.231 90 E N 0.783 121.027 120.200 0.073 0.000 2.097 90 E HA 0.102 4.451 4.350 -0.002 0.000 0.196 90 E C 1.399 178.028 176.600 0.049 0.000 1.000 90 E CA 1.651 58.083 56.400 0.054 0.000 0.804 90 E CB -0.838 28.884 29.700 0.037 0.000 0.740 90 E HN 0.340 nan 8.360 nan 0.000 0.454 91 G N -0.963 107.864 108.800 0.045 0.000 2.498 91 G HA2 0.046 4.005 3.960 -0.002 0.000 0.651 91 G HA3 0.046 4.005 3.960 -0.002 0.000 0.651 91 G C -1.245 173.679 174.900 0.039 0.000 1.284 91 G CA -0.606 44.468 45.100 -0.045 0.000 0.950 91 G HN 0.305 nan 8.290 nan 0.000 0.511 92 Y N -2.994 117.370 120.300 0.106 0.000 2.588 92 Y HA 0.781 5.330 4.550 -0.002 0.000 0.343 92 Y C -0.238 175.761 175.900 0.164 0.000 1.065 92 Y CA -1.684 56.508 58.100 0.154 0.000 1.038 92 Y CB 1.080 39.689 38.460 0.249 0.000 1.297 92 Y HN 0.761 nan 8.280 nan 0.000 0.467 93 V N 2.567 122.735 119.914 0.424 0.000 2.439 93 V HA 0.375 4.494 4.120 -0.002 0.000 0.282 93 V C -0.512 175.817 176.094 0.392 0.000 1.039 93 V CA -0.512 61.973 62.300 0.309 0.000 0.913 93 V CB 1.228 33.169 31.823 0.198 0.000 0.983 93 V HN 0.832 nan 8.190 nan 0.000 0.460 94 Q N 3.746 123.755 119.800 0.348 0.000 2.357 94 Q HA 0.459 4.798 4.340 -0.002 0.000 0.266 94 Q C -0.804 175.324 176.000 0.214 0.000 1.021 94 Q CA -0.385 55.611 55.803 0.323 0.000 0.784 94 Q CB 1.369 30.349 28.738 0.403 0.000 1.243 94 Q HN 0.799 nan 8.270 nan 0.000 0.465 95 E N 3.235 123.541 120.200 0.176 0.000 2.212 95 E HA 0.563 4.912 4.350 -0.002 0.000 0.268 95 E C -0.973 175.709 176.600 0.136 0.000 0.902 95 E CA -0.739 55.742 56.400 0.135 0.000 0.779 95 E CB 1.946 31.711 29.700 0.108 0.000 1.172 95 E HN 0.446 nan 8.360 nan 0.000 0.409 96 R N 0.756 121.324 120.500 0.113 0.000 2.739 96 R HA 0.504 4.843 4.340 -0.002 0.000 0.271 96 R C -1.302 175.024 176.300 0.044 0.000 1.010 96 R CA -0.754 55.409 56.100 0.106 0.000 0.897 96 R CB 2.530 32.907 30.300 0.128 0.000 1.236 96 R HN 0.398 nan 8.270 nan 0.000 0.466 97 T N 2.267 116.828 114.554 0.012 0.000 2.881 97 T HA 0.496 4.845 4.350 -0.002 0.000 0.291 97 T C -0.384 174.186 174.700 -0.217 0.000 0.990 97 T CA -0.502 61.512 62.100 -0.144 0.000 0.976 97 T CB 0.924 69.656 68.868 -0.227 0.000 0.970 97 T HN 0.303 nan 8.240 nan 0.000 0.438 98 I N 3.564 123.936 120.570 -0.330 0.000 2.382 98 I HA 0.408 4.577 4.170 -0.002 0.000 0.285 98 I C -0.924 174.878 176.117 -0.525 0.000 1.007 98 I CA -0.767 60.239 61.300 -0.490 0.000 1.142 98 I CB 1.009 38.676 38.000 -0.554 0.000 1.289 98 I HN 0.540 nan 8.210 nan 0.000 0.453 99 F N 6.057 125.806 119.950 -0.335 0.000 2.371 99 F HA 0.382 4.908 4.527 -0.002 0.000 0.363 99 F C -0.058 175.516 175.800 -0.376 0.000 1.122 99 F CA -0.426 57.426 58.000 -0.246 0.000 1.129 99 F CB 0.472 39.391 39.000 -0.135 0.000 1.173 99 F HN 0.235 nan 8.300 nan 0.000 0.489 100 F N 3.074 122.986 119.950 -0.063 0.000 2.413 100 F HA 0.222 4.748 4.527 -0.002 0.000 0.359 100 F C 0.715 176.489 175.800 -0.044 0.000 1.122 100 F CA -0.952 57.011 58.000 -0.063 0.000 1.160 100 F CB 0.633 39.568 39.000 -0.108 0.000 1.146 100 F HN 0.352 nan 8.300 nan 0.000 0.514 101 K N 4.020 124.478 120.400 0.096 0.000 2.530 101 K HA -0.116 4.203 4.320 -0.002 0.000 0.280 101 K C 0.176 176.804 176.600 0.046 0.000 1.004 101 K CA 0.487 56.804 56.287 0.050 0.000 1.071 101 K CB 0.101 32.618 32.500 0.028 0.000 0.876 101 K HN 0.702 nan 8.250 nan 0.000 0.487 102 D N 1.904 122.312 120.400 0.012 0.000 2.837 102 D HA -0.220 4.419 4.640 -0.002 0.000 0.230 102 D C -0.474 175.816 176.300 -0.017 0.000 1.152 102 D CA 1.459 55.456 54.000 -0.003 0.000 0.736 102 D CB -0.631 40.171 40.800 0.004 0.000 1.084 102 D HN 0.719 nan 8.370 nan 0.000 0.429 103 D N -2.186 118.186 120.400 -0.047 0.000 2.946 103 D HA 0.519 5.158 4.640 -0.002 0.000 0.337 103 D C 0.668 176.742 176.300 -0.377 0.000 1.332 103 D CA 0.220 54.129 54.000 -0.152 0.000 0.935 103 D CB 0.528 41.279 40.800 -0.083 0.000 1.440 103 D HN 0.006 nan 8.370 nan 0.000 0.540 104 G N -0.739 107.453 108.800 -1.013 0.000 2.525 104 G HA2 0.467 4.426 3.960 -0.002 0.000 0.276 104 G HA3 0.467 4.426 3.960 -0.002 0.000 0.276 104 G C -0.437 173.826 174.900 -1.061 0.000 1.388 104 G CA -0.135 44.025 45.100 -1.566 0.000 1.050 104 G HN 0.699 nan 8.290 nan 0.000 0.520 105 N N -3.102 115.203 118.700 -0.658 0.000 2.329 105 N HA 0.448 5.187 4.740 -0.002 0.000 0.282 105 N C -1.866 173.811 175.510 0.279 0.000 1.198 105 N CA -0.847 52.121 53.050 -0.136 0.000 0.790 105 N CB 1.577 39.829 38.487 -0.392 0.000 1.579 105 N HN 0.321 nan 8.380 nan 0.000 0.475 106 Y N 0.079 120.505 120.300 0.209 0.000 2.361 106 Y HA 0.507 5.056 4.550 -0.002 0.000 0.332 106 Y C 0.075 175.958 175.900 -0.028 0.000 1.101 106 Y CA -1.019 57.175 58.100 0.157 0.000 1.137 106 Y CB 1.585 40.160 38.460 0.191 0.000 1.207 106 Y HN 0.512 nan 8.280 nan 0.000 0.463 107 K N 2.302 122.790 120.400 0.147 0.000 2.450 107 K HA 0.464 4.783 4.320 -0.002 0.000 0.257 107 K C -0.909 175.709 176.600 0.029 0.000 0.953 107 K CA -0.366 55.945 56.287 0.039 0.000 0.844 107 K CB 1.080 33.585 32.500 0.009 0.000 1.103 107 K HN 0.856 nan 8.250 nan 0.000 0.429 108 T N 0.755 115.330 114.554 0.035 0.000 2.907 108 T HA 0.533 4.881 4.350 -0.002 0.000 0.292 108 T C -0.642 174.088 174.700 0.051 0.000 1.043 108 T CA -0.962 61.155 62.100 0.028 0.000 1.003 108 T CB 1.879 70.769 68.868 0.038 0.000 1.084 108 T HN 0.528 nan 8.240 nan 0.000 0.483 109 R N 1.114 121.642 120.500 0.047 0.000 2.515 109 R HA 0.682 5.021 4.340 -0.002 0.000 0.291 109 R C -1.511 174.834 176.300 0.074 0.000 1.046 109 R CA -0.524 55.616 56.100 0.066 0.000 0.914 109 R CB 1.697 32.028 30.300 0.050 0.000 1.191 109 R HN 1.030 nan 8.270 nan 0.000 0.435 110 A N 3.268 126.152 122.820 0.108 0.000 2.479 110 A HA 0.618 4.936 4.320 -0.002 0.000 0.296 110 A C -1.261 176.388 177.584 0.109 0.000 1.121 110 A CA -0.704 51.398 52.037 0.107 0.000 0.743 110 A CB 1.888 20.967 19.000 0.132 0.000 1.323 110 A HN 0.697 nan 8.150 nan 0.000 0.415 111 E N 0.374 120.615 120.200 0.069 0.000 2.191 111 E HA 0.504 4.853 4.350 -0.002 0.000 0.263 111 E C -1.579 174.997 176.600 -0.040 0.000 0.881 111 E CA -0.582 55.835 56.400 0.028 0.000 0.757 111 E CB 2.244 31.958 29.700 0.023 0.000 1.147 111 E HN 0.339 nan 8.360 nan 0.000 0.414 112 V N 4.510 124.317 119.914 -0.178 0.000 2.357 112 V HA 0.482 4.601 4.120 -0.002 0.000 0.284 112 V C 0.003 175.882 176.094 -0.357 0.000 1.018 112 V CA -0.406 61.699 62.300 -0.325 0.000 0.841 112 V CB 1.263 32.757 31.823 -0.547 0.000 0.991 112 V HN 0.569 nan 8.190 nan 0.000 0.437 113 K N 3.820 124.081 120.400 -0.231 0.000 2.658 113 K HA 0.453 4.772 4.320 -0.002 0.000 0.293 113 K C -1.948 174.544 176.600 -0.180 0.000 1.026 113 K CA -0.724 55.469 56.287 -0.156 0.000 0.871 113 K CB 1.946 34.413 32.500 -0.056 0.000 1.524 113 K HN 0.318 nan 8.250 nan 0.000 0.400 114 F N 1.614 121.536 119.950 -0.046 0.000 2.396 114 F HA 0.279 4.805 4.527 -0.002 0.000 0.343 114 F C 0.496 176.277 175.800 -0.032 0.000 1.104 114 F CA 0.039 58.012 58.000 -0.045 0.000 1.161 114 F CB 1.136 40.091 39.000 -0.075 0.000 1.146 114 F HN 0.243 nan 8.300 nan 0.000 0.522 115 E N 2.841 123.150 120.200 0.182 0.000 2.346 115 E HA 0.381 4.730 4.350 -0.002 0.000 0.239 115 E C 0.675 177.347 176.600 0.121 0.000 0.943 115 E CA 0.045 56.509 56.400 0.107 0.000 0.751 115 E CB 0.970 30.701 29.700 0.052 0.000 1.241 115 E HN 0.811 nan 8.360 nan 0.000 0.423 116 G N 4.131 112.991 108.800 0.101 0.000 2.543 116 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.286 116 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.286 116 G C 0.437 175.388 174.900 0.086 0.000 1.153 116 G CA 0.292 45.427 45.100 0.057 0.000 0.968 116 G HN 0.484 nan 8.290 nan 0.000 0.544 117 D N 1.464 121.918 120.400 0.089 0.000 2.363 117 D HA 0.295 4.934 4.640 -0.002 0.000 0.214 117 D C 0.689 177.149 176.300 0.267 0.000 1.093 117 D CA 0.884 54.954 54.000 0.117 0.000 0.837 117 D CB 0.375 41.193 40.800 0.031 0.000 0.948 117 D HN 0.320 nan 8.370 nan 0.000 0.507 118 T N 0.993 115.687 114.554 0.234 0.000 2.824 118 T HA 0.368 4.717 4.350 -0.002 0.000 0.280 118 T C -0.172 174.528 174.700 -0.000 0.000 0.995 118 T CA -0.585 61.591 62.100 0.126 0.000 1.009 118 T CB 2.072 70.969 68.868 0.050 0.000 0.955 118 T HN -0.089 nan 8.240 nan 0.000 0.452 119 L N 4.956 126.072 121.223 -0.179 0.000 2.281 119 L HA 0.560 4.899 4.340 -0.002 0.000 0.285 119 L C -0.815 175.952 176.870 -0.172 0.000 1.074 119 L CA -0.073 54.487 54.840 -0.467 0.000 0.817 119 L CB 0.440 42.241 42.059 -0.432 0.000 1.168 119 L HN 0.396 nan 8.230 nan 0.000 0.434 120 V N 4.743 124.553 119.914 -0.173 0.000 2.513 120 V HA 0.482 4.601 4.120 -0.002 0.000 0.299 120 V C -0.421 175.648 176.094 -0.042 0.000 1.035 120 V CA -0.723 61.538 62.300 -0.065 0.000 0.889 120 V CB 1.777 33.578 31.823 -0.037 0.000 0.988 120 V HN 0.810 nan 8.190 nan 0.000 0.440 121 N N 3.395 122.108 118.700 0.022 0.000 2.623 121 N HA 0.303 5.042 4.740 -0.002 0.000 0.256 121 N C -0.692 174.870 175.510 0.087 0.000 1.045 121 N CA -0.453 52.635 53.050 0.064 0.000 0.863 121 N CB 0.978 39.545 38.487 0.134 0.000 1.182 121 N HN 0.654 nan 8.380 nan 0.000 0.523 122 R N 4.000 124.537 120.500 0.062 0.000 2.215 122 R HA 0.499 4.838 4.340 -0.002 0.000 0.336 122 R C -0.792 175.550 176.300 0.070 0.000 0.996 122 R CA -0.410 55.727 56.100 0.062 0.000 0.847 122 R CB 0.350 30.672 30.300 0.036 0.000 1.127 122 R HN 0.510 nan 8.270 nan 0.000 0.465 123 I N 2.441 123.060 120.570 0.082 0.000 2.530 123 I HA 0.331 4.500 4.170 -0.002 0.000 0.297 123 I C -0.441 175.686 176.117 0.016 0.000 1.011 123 I CA -0.701 60.638 61.300 0.066 0.000 1.107 123 I CB 2.329 40.389 38.000 0.101 0.000 1.285 123 I HN 0.456 nan 8.210 nan 0.000 0.436 124 E N 4.986 125.183 120.200 -0.005 0.000 2.165 124 E HA 0.605 4.954 4.350 -0.002 0.000 0.266 124 E C -1.443 175.115 176.600 -0.070 0.000 0.889 124 E CA -0.633 55.738 56.400 -0.047 0.000 0.756 124 E CB 2.460 32.143 29.700 -0.028 0.000 1.131 124 E HN 0.406 nan 8.360 nan 0.000 0.411 125 L N 3.247 124.387 121.223 -0.138 0.000 2.362 125 L HA 0.585 4.924 4.340 -0.002 0.000 0.275 125 L C -1.393 175.382 176.870 -0.158 0.000 0.998 125 L CA -0.575 54.165 54.840 -0.166 0.000 0.820 125 L CB 1.143 43.041 42.059 -0.268 0.000 1.270 125 L HN 0.289 nan 8.230 nan 0.000 0.415 126 K N 3.374 123.725 120.400 -0.081 0.000 2.463 126 K HA 0.754 5.073 4.320 -0.002 0.000 0.255 126 K C -0.791 175.859 176.600 0.084 0.000 0.942 126 K CA -0.412 55.863 56.287 -0.019 0.000 0.814 126 K CB 1.810 34.311 32.500 0.002 0.000 1.122 126 K HN 0.768 nan 8.250 nan 0.000 0.425 127 G N 5.034 113.919 108.800 0.142 0.000 2.478 127 G HA2 0.619 4.578 3.960 -0.002 0.000 0.317 127 G HA3 0.619 4.578 3.960 -0.002 0.000 0.317 127 G C -0.713 174.419 174.900 0.388 0.000 1.259 127 G CA -0.752 44.588 45.100 0.399 0.000 0.933 127 G HN 0.712 nan 8.290 nan 0.000 0.478 128 I N -1.105 119.713 120.570 0.413 0.000 3.042 128 I HA 0.709 4.878 4.170 -0.002 0.000 0.310 128 I C -0.504 175.702 176.117 0.148 0.000 1.117 128 I CA -1.062 60.396 61.300 0.264 0.000 1.003 128 I CB 2.592 40.666 38.000 0.123 0.000 1.228 128 I HN 0.407 nan 8.210 nan 0.000 0.443 129 D N 0.785 121.234 120.400 0.082 0.000 2.945 129 D HA -0.206 4.433 4.640 -0.002 0.000 0.225 129 D C -0.683 175.529 176.300 -0.147 0.000 1.158 129 D CA 1.154 55.127 54.000 -0.044 0.000 0.805 129 D CB -1.564 39.177 40.800 -0.099 0.000 1.098 129 D HN 0.433 nan 8.370 nan 0.000 0.426 130 F N 0.573 120.525 119.950 0.003 0.000 2.389 130 F HA 0.280 4.806 4.527 -0.001 0.000 0.337 130 F C 1.485 177.271 175.800 -0.023 0.000 1.112 130 F CA -0.254 57.726 58.000 -0.033 0.000 1.192 130 F CB 0.730 39.691 39.000 -0.064 0.000 1.185 130 F HN -0.434 nan 8.300 nan 0.000 0.552 131 K N 2.408 122.888 120.400 0.133 0.000 2.276 131 K HA 0.039 4.358 4.320 -0.002 0.000 0.285 131 K C 0.979 177.624 176.600 0.074 0.000 1.062 131 K CA -0.092 56.239 56.287 0.073 0.000 0.918 131 K CB 0.984 33.502 32.500 0.031 0.000 1.055 131 K HN 0.746 nan 8.250 nan 0.000 0.477 132 E N 2.234 122.473 120.200 0.065 0.000 2.331 132 E HA -0.218 4.131 4.350 -0.002 0.000 0.199 132 E C -0.252 176.360 176.600 0.021 0.000 1.008 132 E CA 1.498 57.926 56.400 0.048 0.000 0.843 132 E CB 0.386 30.123 29.700 0.062 0.000 0.761 132 E HN 0.529 nan 8.360 nan 0.000 0.507 133 D N -0.863 119.549 120.400 0.021 0.000 2.479 133 D HA 0.139 4.778 4.640 -0.002 0.000 0.218 133 D C 0.764 177.068 176.300 0.008 0.000 1.177 133 D CA 0.002 54.010 54.000 0.013 0.000 0.830 133 D CB -0.034 40.775 40.800 0.015 0.000 1.014 133 D HN 0.137 nan 8.370 nan 0.000 0.503 134 G N 0.445 109.249 108.800 0.007 0.000 2.516 134 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.276 134 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.276 134 G C 0.935 175.824 174.900 -0.019 0.000 1.390 134 G CA -0.445 44.657 45.100 0.003 0.000 1.050 134 G HN -0.042 nan 8.290 nan 0.000 0.519 135 N N -0.649 118.039 118.700 -0.021 0.000 2.244 135 N HA -0.102 4.637 4.740 -0.002 0.000 0.183 135 N C 2.135 177.568 175.510 -0.128 0.000 1.016 135 N CA 0.661 53.687 53.050 -0.040 0.000 0.866 135 N CB -0.097 38.387 38.487 -0.005 0.000 0.980 135 N HN 0.298 nan 8.380 nan 0.000 0.430 136 I N 1.278 121.740 120.570 -0.181 0.000 2.130 136 I HA -0.116 4.053 4.170 -0.002 0.000 0.232 136 I C 2.384 178.221 176.117 -0.467 0.000 1.064 136 I CA 0.737 61.817 61.300 -0.367 0.000 1.338 136 I CB -1.446 36.298 38.000 -0.425 0.000 1.084 136 I HN 0.016 nan 8.210 nan 0.000 0.404 137 L N 0.778 121.808 121.223 -0.321 0.000 2.127 137 L HA -0.133 4.206 4.340 -0.002 0.000 0.211 137 L C 2.349 179.137 176.870 -0.138 0.000 1.089 137 L CA 1.452 56.123 54.840 -0.281 0.000 0.757 137 L CB -0.993 40.976 42.059 -0.149 0.000 0.899 137 L HN 0.390 nan 8.230 nan 0.000 0.434 138 G N -2.830 105.918 108.800 -0.087 0.000 2.920 138 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.208 138 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.208 138 G C 0.330 175.278 174.900 0.080 0.000 1.159 138 G CA -0.235 44.872 45.100 0.011 0.000 0.784 138 G HN 0.584 nan 8.290 nan 0.000 0.535 139 H N -0.620 118.391 119.070 -0.098 0.000 2.592 139 H HA -0.122 4.433 4.556 -0.002 0.000 0.323 139 H C 0.853 176.159 175.328 -0.037 0.000 1.117 139 H CA 1.199 57.198 56.048 -0.081 0.000 1.120 139 H CB -0.965 28.745 29.762 -0.086 0.000 1.561 139 H HN 0.450 nan 8.280 nan 0.000 0.409 140 K N 0.500 120.914 120.400 0.023 0.000 2.358 140 K HA 0.268 4.587 4.320 -0.002 0.000 0.197 140 K C 0.914 177.542 176.600 0.046 0.000 1.025 140 K CA -0.053 56.256 56.287 0.038 0.000 1.104 140 K CB 0.842 33.356 32.500 0.023 0.000 0.855 140 K HN 0.208 nan 8.250 nan 0.000 0.531 141 L N 1.686 122.931 121.223 0.037 0.000 2.371 141 L HA 0.184 4.523 4.340 -0.002 0.000 0.272 141 L C 0.411 177.353 176.870 0.120 0.000 1.124 141 L CA -0.174 54.703 54.840 0.063 0.000 0.816 141 L CB 0.729 42.794 42.059 0.010 0.000 1.129 141 L HN 0.125 nan 8.230 nan 0.000 0.448 142 E N 0.683 120.964 120.200 0.134 0.000 2.349 142 E HA 0.022 4.371 4.350 -0.002 0.000 0.265 142 E C -1.007 175.734 176.600 0.235 0.000 1.064 142 E CA -0.407 56.092 56.400 0.166 0.000 0.886 142 E CB 0.884 30.662 29.700 0.130 0.000 1.036 142 E HN 0.317 nan 8.360 nan 0.000 0.413 143 Y N 5.018 125.391 120.300 0.122 0.000 2.623 143 Y HA 0.082 4.631 4.550 -0.002 0.000 0.341 143 Y C -0.749 175.241 175.900 0.151 0.000 1.292 143 Y CA -0.148 58.038 58.100 0.144 0.000 1.840 143 Y CB -0.928 37.597 38.460 0.108 0.000 1.865 143 Y HN 0.474 nan 8.280 nan 0.000 0.440 144 N N 0.753 119.468 118.700 0.025 0.000 3.378 144 N HA 0.394 5.133 4.740 -0.002 0.000 0.294 144 N C -2.319 173.304 175.510 0.189 0.000 1.544 144 N CA -1.020 52.053 53.050 0.040 0.000 0.872 144 N CB 1.335 39.867 38.487 0.074 0.000 1.670 144 N HN 0.093 nan 8.380 nan 0.000 0.551 145 Y N -1.109 119.210 120.300 0.030 0.000 2.565 145 Y HA 0.461 5.010 4.550 -0.002 0.000 0.330 145 Y C -1.544 174.397 175.900 0.069 0.000 1.150 145 Y CA -0.728 57.424 58.100 0.087 0.000 1.055 145 Y CB 1.756 40.263 38.460 0.077 0.000 1.337 145 Y HN 0.637 nan 8.280 nan 0.000 0.457 146 N N 1.195 119.928 118.700 0.056 0.000 2.459 146 N HA 0.432 5.170 4.740 -0.002 0.000 0.288 146 N C -1.165 174.309 175.510 -0.061 0.000 1.186 146 N CA -0.698 52.323 53.050 -0.048 0.000 0.917 146 N CB 1.839 40.174 38.487 -0.254 0.000 1.219 146 N HN 0.449 nan 8.380 nan 0.000 0.525 147 S N 0.178 115.768 115.700 -0.183 0.000 2.565 147 S HA 0.311 4.780 4.470 -0.002 0.000 0.276 147 S C -0.618 173.738 174.600 -0.406 0.000 1.326 147 S CA -0.222 57.903 58.200 -0.126 0.000 1.045 147 S CB 0.074 63.239 63.200 -0.058 0.000 0.918 147 S HN 0.461 nan 8.310 nan 0.000 0.505 148 H N 0.401 119.469 119.070 -0.004 0.000 2.985 148 H HA 0.478 5.033 4.556 -0.002 0.000 0.360 148 H C -0.814 174.429 175.328 -0.140 0.000 1.221 148 H CA -0.942 55.070 56.048 -0.061 0.000 1.121 148 H CB 0.938 30.674 29.762 -0.044 0.000 1.854 148 H HN 0.383 nan 8.280 nan 0.000 0.551 149 N N 0.646 119.289 118.700 -0.095 0.000 2.421 149 N HA 0.332 5.071 4.740 -0.002 0.000 0.285 149 N C -1.077 174.062 175.510 -0.618 0.000 1.027 149 N CA -0.474 52.351 53.050 -0.376 0.000 0.918 149 N CB 2.130 40.234 38.487 -0.638 0.000 1.152 149 N HN 0.197 nan 8.380 nan 0.000 0.485 150 V N 3.634 123.184 119.914 -0.607 0.000 2.347 150 V HA 0.298 4.416 4.120 -0.002 0.000 0.280 150 V C -0.748 175.025 176.094 -0.536 0.000 1.021 150 V CA -0.714 61.207 62.300 -0.632 0.000 0.847 150 V CB -0.105 31.334 31.823 -0.639 0.000 0.990 150 V HN 0.451 nan 8.190 nan 0.000 0.444 151 Y N 5.050 125.335 120.300 -0.025 0.000 2.336 151 Y HA 0.569 5.118 4.550 -0.002 0.000 0.335 151 Y C 0.383 176.247 175.900 -0.061 0.000 1.046 151 Y CA -0.580 57.512 58.100 -0.014 0.000 1.198 151 Y CB 0.707 39.162 38.460 -0.009 0.000 1.182 151 Y HN 0.425 nan 8.280 nan 0.000 0.502 152 I N 5.541 126.082 120.570 -0.048 0.000 2.404 152 I HA 0.500 4.669 4.170 -0.002 0.000 0.293 152 I C -0.509 175.545 176.117 -0.105 0.000 0.992 152 I CA -0.768 60.433 61.300 -0.165 0.000 1.149 152 I CB 1.301 39.033 38.000 -0.445 0.000 1.315 152 I HN 0.545 nan 8.210 nan 0.000 0.446 153 M N 4.779 124.344 119.600 -0.058 0.000 2.501 153 M HA 0.720 5.199 4.480 -0.002 0.000 0.293 153 M C -0.638 175.629 176.300 -0.054 0.000 1.192 153 M CA -0.743 54.543 55.300 -0.023 0.000 0.886 153 M CB 2.126 34.727 32.600 0.003 0.000 1.710 153 M HN 0.511 nan 8.290 nan 0.000 0.457 154 A N 0.727 123.532 122.820 -0.025 0.000 2.332 154 A HA 0.482 4.801 4.320 -0.002 0.000 0.258 154 A C -0.746 176.809 177.584 -0.049 0.000 1.087 154 A CA -0.095 51.912 52.037 -0.051 0.000 0.802 154 A CB 0.301 19.303 19.000 0.003 0.000 1.042 154 A HN 0.827 nan 8.150 nan 0.000 0.489 155 D N 0.491 120.849 120.400 -0.071 0.000 2.408 155 D HA 0.285 4.924 4.640 -0.002 0.000 0.261 155 D C 0.746 177.034 176.300 -0.019 0.000 1.190 155 D CA -0.314 53.661 54.000 -0.042 0.000 0.910 155 D CB 0.635 41.404 40.800 -0.051 0.000 1.097 155 D HN 0.513 nan 8.370 nan 0.000 0.522 156 K N 1.106 121.506 120.400 -0.000 0.000 2.009 156 K HA -0.144 4.175 4.320 -0.002 0.000 0.210 156 K C 1.764 178.374 176.600 0.016 0.000 1.049 156 K CA 1.025 57.320 56.287 0.013 0.000 0.929 156 K CB 0.196 32.706 32.500 0.017 0.000 0.714 156 K HN 0.440 nan 8.250 nan 0.000 0.440 157 Q N 0.758 120.566 119.800 0.014 0.000 2.197 157 Q HA -0.167 4.172 4.340 -0.002 0.000 0.207 157 Q C 1.207 177.219 176.000 0.021 0.000 0.984 157 Q CA 1.386 57.199 55.803 0.017 0.000 0.869 157 Q CB 0.026 28.773 28.738 0.015 0.000 0.906 157 Q HN 0.340 nan 8.270 nan 0.000 0.426 158 K N 0.057 120.468 120.400 0.018 0.000 2.373 158 K HA 0.066 4.385 4.320 -0.002 0.000 0.202 158 K C 0.059 176.682 176.600 0.037 0.000 1.025 158 K CA -0.179 56.123 56.287 0.026 0.000 1.115 158 K CB 0.319 32.831 32.500 0.021 0.000 0.858 158 K HN 0.060 nan 8.250 nan 0.000 0.525 159 N N 1.123 119.845 118.700 0.037 0.000 2.710 159 N HA -0.188 4.551 4.740 -0.002 0.000 0.249 159 N C -0.459 175.109 175.510 0.096 0.000 1.059 159 N CA 1.083 54.172 53.050 0.066 0.000 0.720 159 N CB -0.801 37.733 38.487 0.079 0.000 0.983 159 N HN 0.516 nan 8.380 nan 0.000 0.544 160 G N -1.193 107.600 108.800 -0.012 0.000 2.911 160 G HA2 0.729 4.688 3.960 -0.002 0.000 0.299 160 G HA3 0.729 4.688 3.960 -0.002 0.000 0.299 160 G C -0.625 174.037 174.900 -0.397 0.000 1.283 160 G CA -0.344 44.639 45.100 -0.194 0.000 0.805 160 G HN 0.550 nan 8.290 nan 0.000 0.548 161 I N -2.914 117.284 120.570 -0.621 0.000 3.002 161 I HA 0.808 4.977 4.170 -0.002 0.000 0.310 161 I C -1.006 174.959 176.117 -0.254 0.000 1.087 161 I CA -1.177 59.844 61.300 -0.465 0.000 1.017 161 I CB 2.607 40.200 38.000 -0.679 0.000 1.226 161 I HN 0.209 nan 8.210 nan 0.000 0.443 162 K N 2.779 123.097 120.400 -0.136 0.000 2.345 162 K HA 0.775 5.094 4.320 -0.002 0.000 0.255 162 K C -1.567 175.038 176.600 0.007 0.000 0.934 162 K CA -0.800 55.469 56.287 -0.030 0.000 0.801 162 K CB 2.710 35.213 32.500 0.005 0.000 1.137 162 K HN 0.514 nan 8.250 nan 0.000 0.424 163 V N 2.631 122.591 119.914 0.077 0.000 2.709 163 V HA 0.450 4.569 4.120 -0.002 0.000 0.308 163 V C -0.792 175.414 176.094 0.186 0.000 1.062 163 V CA -1.091 61.296 62.300 0.146 0.000 0.901 163 V CB 2.033 33.976 31.823 0.200 0.000 1.003 163 V HN 0.786 nan 8.190 nan 0.000 0.425 164 N N 3.801 122.631 118.700 0.216 0.000 2.260 164 N HA 0.797 5.536 4.740 -0.002 0.000 0.293 164 N C -1.293 174.395 175.510 0.297 0.000 1.058 164 N CA -0.242 52.843 53.050 0.058 0.000 0.824 164 N CB 3.114 41.528 38.487 -0.123 0.000 1.551 164 N HN 0.719 nan 8.380 nan 0.000 0.475 165 F N -1.375 118.507 119.950 -0.114 0.000 2.770 165 F HA 0.534 5.060 4.527 -0.002 0.000 0.313 165 F C -1.703 174.034 175.800 -0.104 0.000 1.154 165 F CA -1.151 56.811 58.000 -0.062 0.000 0.923 165 F CB 1.081 40.015 39.000 -0.111 0.000 1.301 165 F HN 0.079 nan 8.300 nan 0.000 0.449 166 K N 2.441 122.870 120.400 0.049 0.000 2.270 166 K HA 0.700 5.019 4.320 -0.002 0.000 0.255 166 K C -1.410 175.125 176.600 -0.109 0.000 0.936 166 K CA -0.839 55.410 56.287 -0.062 0.000 0.809 166 K CB 2.480 34.969 32.500 -0.019 0.000 1.131 166 K HN 0.469 nan 8.250 nan 0.000 0.427 167 I N 2.492 122.913 120.570 -0.248 0.000 2.412 167 I HA 0.324 4.493 4.170 -0.002 0.000 0.296 167 I C -0.114 175.794 176.117 -0.349 0.000 0.987 167 I CA -0.705 60.277 61.300 -0.530 0.000 1.180 167 I CB 1.580 39.256 38.000 -0.540 0.000 1.340 167 I HN 0.510 nan 8.210 nan 0.000 0.455 168 R N 5.149 125.538 120.500 -0.184 0.000 2.272 168 R HA 0.329 4.668 4.340 -0.002 0.000 0.323 168 R C -0.691 175.488 176.300 -0.201 0.000 1.002 168 R CA -0.610 55.427 56.100 -0.104 0.000 0.900 168 R CB 0.755 31.073 30.300 0.031 0.000 1.151 168 R HN 0.493 nan 8.270 nan 0.000 0.507 169 H N 2.124 121.191 119.070 -0.005 0.000 2.620 169 H HA 0.154 4.709 4.556 -0.002 0.000 0.313 169 H C -0.116 175.222 175.328 0.017 0.000 1.075 169 H CA -0.475 55.565 56.048 -0.012 0.000 1.397 169 H CB 0.951 30.744 29.762 0.051 0.000 1.446 169 H HN 0.350 nan 8.280 nan 0.000 0.493 170 N N 3.718 122.490 118.700 0.121 0.000 2.497 170 N HA 0.135 4.874 4.740 -0.002 0.000 0.271 170 N C 0.458 176.028 175.510 0.100 0.000 1.142 170 N CA -0.076 53.027 53.050 0.088 0.000 0.965 170 N CB 1.246 39.772 38.487 0.064 0.000 1.077 170 N HN 0.456 nan 8.380 nan 0.000 0.462 171 I N 1.072 121.690 120.570 0.080 0.000 2.577 171 I HA 0.084 4.253 4.170 -0.002 0.000 0.300 171 I C 1.609 177.762 176.117 0.060 0.000 0.990 171 I CA -0.550 60.791 61.300 0.070 0.000 1.283 171 I CB 1.021 39.057 38.000 0.060 0.000 1.411 171 I HN 0.443 nan 8.210 nan 0.000 0.515 172 E N 2.014 122.249 120.200 0.058 0.000 2.171 172 E HA -0.256 4.093 4.350 -0.002 0.000 0.197 172 E C 0.816 177.441 176.600 0.042 0.000 0.997 172 E CA 1.480 57.913 56.400 0.054 0.000 0.810 172 E CB -0.159 29.572 29.700 0.052 0.000 0.738 172 E HN 0.721 nan 8.360 nan 0.000 0.467 173 D N -0.897 119.526 120.400 0.038 0.000 2.349 173 D HA 0.018 4.657 4.640 -0.002 0.000 0.224 173 D C 1.275 177.593 176.300 0.029 0.000 1.029 173 D CA 0.752 54.771 54.000 0.030 0.000 0.879 173 D CB 0.359 41.174 40.800 0.026 0.000 0.906 173 D HN 0.230 nan 8.370 nan 0.000 0.528 174 G N -0.853 107.967 108.800 0.033 0.000 2.213 174 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.226 174 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.226 174 G C 0.458 175.375 174.900 0.029 0.000 0.992 174 G CA 0.273 45.390 45.100 0.029 0.000 0.632 174 G HN 0.598 nan 8.290 nan 0.000 0.511 175 S N -1.177 114.542 115.700 0.032 0.000 2.652 175 S HA 0.724 5.193 4.470 -0.002 0.000 0.267 175 S C 0.187 174.812 174.600 0.043 0.000 1.201 175 S CA 0.317 58.537 58.200 0.033 0.000 0.996 175 S CB 1.423 64.641 63.200 0.031 0.000 1.054 175 S HN 0.937 nan 8.310 nan 0.000 0.561 176 V N 2.049 121.990 119.914 0.045 0.000 2.709 176 V HA 0.436 4.555 4.120 -0.002 0.000 0.308 176 V C -0.906 175.234 176.094 0.076 0.000 1.062 176 V CA -0.656 61.679 62.300 0.058 0.000 0.901 176 V CB 1.840 33.687 31.823 0.039 0.000 1.003 176 V HN 0.848 nan 8.190 nan 0.000 0.425 177 Q N 3.634 123.507 119.800 0.121 0.000 2.398 177 Q HA 0.518 4.857 4.340 -0.002 0.000 0.251 177 Q C -1.074 175.036 176.000 0.183 0.000 0.999 177 Q CA -0.210 55.693 55.803 0.167 0.000 0.874 177 Q CB 1.375 30.245 28.738 0.220 0.000 1.215 177 Q HN 0.676 nan 8.270 nan 0.000 0.470 178 L N 3.335 124.626 121.223 0.112 0.000 2.380 178 L HA 0.677 5.016 4.340 -0.002 0.000 0.273 178 L C -0.902 175.970 176.870 0.002 0.000 1.138 178 L CA 0.330 55.198 54.840 0.045 0.000 0.832 178 L CB 1.012 43.078 42.059 0.011 0.000 1.124 178 L HN 0.750 nan 8.230 nan 0.000 0.454 179 A N 4.000 126.754 122.820 -0.110 0.000 2.466 179 A HA 0.448 4.767 4.320 -0.002 0.000 0.291 179 A C -0.991 176.459 177.584 -0.223 0.000 1.234 179 A CA -0.623 51.187 52.037 -0.379 0.000 0.752 179 A CB 0.171 18.913 19.000 -0.430 0.000 1.153 179 A HN 0.733 nan 8.150 nan 0.000 0.458 180 D N 1.825 122.106 120.400 -0.198 0.000 2.316 180 D HA 0.458 5.097 4.640 -0.002 0.000 0.245 180 D C -0.447 175.771 176.300 -0.137 0.000 1.171 180 D CA 0.607 54.561 54.000 -0.077 0.000 0.856 180 D CB 0.408 41.268 40.800 0.101 0.000 1.090 180 D HN 0.593 nan 8.370 nan 0.000 0.476 181 H N 1.799 120.529 119.070 -0.566 0.000 2.473 181 H HA 0.385 4.940 4.556 -0.002 0.000 0.327 181 H C -0.812 174.170 175.328 -0.576 0.000 1.105 181 H CA -0.257 55.428 56.048 -0.605 0.000 1.280 181 H CB 0.466 29.438 29.762 -1.316 0.000 1.450 181 H HN 0.382 nan 8.280 nan 0.000 0.492 182 Y N 1.194 121.477 120.300 -0.028 0.000 2.338 182 Y HA 0.301 4.850 4.550 -0.002 0.000 0.333 182 Y C -0.063 175.881 175.900 0.073 0.000 0.968 182 Y CA -0.680 57.450 58.100 0.049 0.000 1.123 182 Y CB 1.687 40.202 38.460 0.091 0.000 1.165 182 Y HN 0.556 nan 8.280 nan 0.000 0.452 183 Q N 3.378 123.297 119.800 0.198 0.000 2.347 183 Q HA 0.587 4.926 4.340 -0.002 0.000 0.271 183 Q C -1.807 174.277 176.000 0.139 0.000 1.064 183 Q CA -0.888 55.030 55.803 0.192 0.000 0.800 183 Q CB 1.981 30.877 28.738 0.263 0.000 1.304 183 Q HN 0.764 nan 8.270 nan 0.000 0.438 184 Q N 2.369 122.239 119.800 0.118 0.000 2.347 184 Q HA 0.532 4.870 4.340 -0.002 0.000 0.271 184 Q C -1.503 174.533 176.000 0.060 0.000 1.064 184 Q CA -0.900 54.940 55.803 0.061 0.000 0.800 184 Q CB 2.113 30.889 28.738 0.062 0.000 1.304 184 Q HN 0.524 nan 8.270 nan 0.000 0.438 185 N N 0.779 119.454 118.700 -0.040 0.000 2.258 185 N HA 0.612 5.351 4.740 -0.002 0.000 0.299 185 N C -1.464 174.048 175.510 0.004 0.000 1.047 185 N CA -0.558 52.487 53.050 -0.008 0.000 0.814 185 N CB 2.195 40.571 38.487 -0.185 0.000 1.413 185 N HN 0.634 nan 8.380 nan 0.000 0.478 186 T N -1.848 112.836 114.554 0.216 0.000 2.909 186 T HA 0.624 4.973 4.350 -0.002 0.000 0.299 186 T C -3.117 171.799 174.700 0.361 0.000 1.073 186 T CA -2.223 60.031 62.100 0.255 0.000 0.999 186 T CB 2.120 71.079 68.868 0.152 0.000 1.098 186 T HN 0.087 nan 8.240 nan 0.000 0.477 187 P HA 0.347 nan 4.420 nan 0.000 0.271 187 P C 0.687 178.088 177.300 0.169 0.000 1.216 187 P CA -0.506 62.733 63.100 0.232 0.000 0.776 187 P CB 0.770 32.550 31.700 0.134 0.000 0.881 188 I N 0.916 121.571 120.570 0.141 0.000 2.277 188 I HA -0.045 4.124 4.170 -0.002 0.000 0.243 188 I C 1.833 177.993 176.117 0.070 0.000 1.094 188 I CA 1.221 62.581 61.300 0.099 0.000 1.393 188 I CB -0.658 37.389 38.000 0.077 0.000 1.078 188 I HN 0.461 nan 8.210 nan 0.000 0.417 189 G N 0.080 108.915 108.800 0.058 0.000 2.481 189 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.251 189 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.251 189 G C -0.143 174.782 174.900 0.041 0.000 1.492 189 G CA 0.077 45.202 45.100 0.041 0.000 1.060 189 G HN 0.195 nan 8.290 nan 0.000 0.553 190 D N -1.009 119.409 120.400 0.030 0.000 2.513 190 D HA 0.245 4.884 4.640 -0.002 0.000 0.222 190 D C 1.110 177.422 176.300 0.019 0.000 1.210 190 D CA -0.045 53.971 54.000 0.027 0.000 0.825 190 D CB 0.545 41.358 40.800 0.022 0.000 1.037 190 D HN 0.438 nan 8.370 nan 0.000 0.506 191 G N 1.514 110.323 108.800 0.015 0.000 2.537 191 G HA2 0.460 4.419 3.960 -0.002 0.000 0.273 191 G HA3 0.460 4.419 3.960 -0.002 0.000 0.273 191 G C -2.207 172.694 174.900 0.001 0.000 1.189 191 G CA -0.812 44.290 45.100 0.004 0.000 0.881 191 G HN -0.086 nan 8.290 nan 0.000 0.535 192 P HA 0.412 nan 4.420 nan 0.000 0.274 192 P C -0.274 177.006 177.300 -0.034 0.000 1.237 192 P CA -0.341 62.753 63.100 -0.010 0.000 0.793 192 P CB 1.406 33.098 31.700 -0.013 0.000 0.977 193 V N -1.762 118.134 119.914 -0.030 0.000 3.160 193 V HA 0.527 4.646 4.120 -0.002 0.000 0.310 193 V C -0.534 175.540 176.094 -0.033 0.000 1.181 193 V CA -1.255 60.996 62.300 -0.081 0.000 1.047 193 V CB 1.656 33.406 31.823 -0.122 0.000 1.068 193 V HN 0.267 nan 8.190 nan 0.000 0.441 194 L N 2.194 123.382 121.223 -0.058 0.000 2.276 194 L HA 0.515 4.854 4.340 -0.002 0.000 0.286 194 L C -0.659 176.268 176.870 0.094 0.000 1.061 194 L CA -0.345 54.486 54.840 -0.016 0.000 0.807 194 L CB 1.206 43.217 42.059 -0.080 0.000 1.177 194 L HN 0.501 nan 8.230 nan 0.000 0.429 195 L N 6.234 127.508 121.223 0.084 0.000 2.264 195 L HA 0.446 4.785 4.340 -0.002 0.000 0.289 195 L C -1.964 174.981 176.870 0.125 0.000 1.044 195 L CA -1.677 53.229 54.840 0.109 0.000 0.807 195 L CB 0.925 43.029 42.059 0.075 0.000 1.192 195 L HN 0.403 nan 8.230 nan 0.000 0.425 196 P HA 0.305 nan 4.420 nan 0.000 0.281 196 P C -1.208 176.285 177.300 0.322 0.000 1.264 196 P CA -0.673 62.656 63.100 0.381 0.000 0.824 196 P CB 1.190 33.151 31.700 0.435 0.000 1.092 197 D N 0.323 120.938 120.400 0.359 0.000 2.312 197 D HA 0.174 4.812 4.640 -0.002 0.000 0.248 197 D C 0.063 176.443 176.300 0.133 0.000 1.086 197 D CA -0.056 54.017 54.000 0.121 0.000 0.948 197 D CB 0.141 40.955 40.800 0.022 0.000 1.162 197 D HN 0.222 nan 8.370 nan 0.000 0.446 198 N N 1.993 120.753 118.700 0.100 0.000 2.357 198 N HA 0.054 4.793 4.740 -0.002 0.000 0.257 198 N C 0.138 175.747 175.510 0.165 0.000 1.250 198 N CA 0.632 53.745 53.050 0.105 0.000 0.862 198 N CB 0.164 38.696 38.487 0.074 0.000 1.066 198 N HN 0.470 nan 8.380 nan 0.000 0.468 199 H N -0.960 118.133 119.070 0.039 0.000 2.863 199 H HA 0.389 4.944 4.556 -0.002 0.000 0.274 199 H C -1.366 174.029 175.328 0.111 0.000 1.457 199 H CA -0.891 55.164 56.048 0.012 0.000 1.151 199 H CB 0.572 30.236 29.762 -0.165 0.000 1.844 199 H HN 0.531 nan 8.280 nan 0.000 0.562 200 Y N -0.385 119.882 120.300 -0.056 0.000 2.615 200 Y HA 0.714 5.263 4.550 -0.002 0.000 0.341 200 Y C -1.742 174.064 175.900 -0.157 0.000 1.089 200 Y CA -1.470 56.497 58.100 -0.221 0.000 1.049 200 Y CB 1.491 39.761 38.460 -0.315 0.000 1.296 200 Y HN 0.524 nan 8.280 nan 0.000 0.470 201 L N 2.626 123.814 121.223 -0.059 0.000 2.322 201 L HA 0.557 4.896 4.340 -0.002 0.000 0.281 201 L C -0.128 176.741 176.870 -0.001 0.000 1.014 201 L CA -0.989 53.792 54.840 -0.097 0.000 0.815 201 L CB 2.034 44.026 42.059 -0.112 0.000 1.247 201 L HN 0.819 nan 8.230 nan 0.000 0.421 202 S N 1.958 117.666 115.700 0.012 0.000 2.422 202 S HA 0.554 5.023 4.470 -0.002 0.000 0.298 202 S C -0.174 174.438 174.600 0.020 0.000 1.118 202 S CA -0.505 57.730 58.200 0.058 0.000 1.083 202 S CB 0.602 63.866 63.200 0.107 0.000 0.971 202 S HN 0.665 nan 8.310 nan 0.000 0.478 203 T N 2.389 116.953 114.554 0.016 0.000 2.824 203 T HA 0.586 4.935 4.350 -0.002 0.000 0.282 203 T C -0.784 173.969 174.700 0.088 0.000 0.993 203 T CA -0.814 61.309 62.100 0.039 0.000 0.967 203 T CB 1.473 70.338 68.868 -0.005 0.000 0.960 203 T HN 0.767 nan 8.240 nan 0.000 0.441 204 Q N 2.265 122.135 119.800 0.116 0.000 2.356 204 Q HA 0.666 5.005 4.340 -0.002 0.000 0.270 204 Q C -1.588 174.494 176.000 0.136 0.000 1.058 204 Q CA -0.726 55.161 55.803 0.140 0.000 0.802 204 Q CB 1.974 30.799 28.738 0.144 0.000 1.303 204 Q HN 0.782 nan 8.270 nan 0.000 0.444 205 S N 1.289 117.066 115.700 0.128 0.000 2.569 205 S HA 0.943 5.412 4.470 -0.002 0.000 0.280 205 S C -1.417 173.226 174.600 0.072 0.000 1.111 205 S CA -0.712 57.517 58.200 0.047 0.000 0.887 205 S CB 1.924 65.053 63.200 -0.118 0.000 1.095 205 S HN 0.815 nan 8.310 nan 0.000 0.476 206 A N 1.998 124.833 122.820 0.025 0.000 2.398 206 A HA 0.763 5.082 4.320 -0.002 0.000 0.301 206 A C -1.186 176.382 177.584 -0.026 0.000 1.041 206 A CA -0.670 51.385 52.037 0.029 0.000 0.711 206 A CB 0.743 19.780 19.000 0.061 0.000 1.240 206 A HN 0.750 nan 8.150 nan 0.000 0.420 207 L N 2.364 123.542 121.223 -0.076 0.000 2.317 207 L HA 0.749 5.088 4.340 -0.002 0.000 0.281 207 L C 0.503 177.343 176.870 -0.050 0.000 1.024 207 L CA -0.422 54.310 54.840 -0.179 0.000 0.810 207 L CB 1.849 43.555 42.059 -0.589 0.000 1.240 207 L HN 0.934 nan 8.230 nan 0.000 0.427 208 S N 1.779 117.531 115.700 0.087 0.000 2.794 208 S HA 0.724 5.193 4.470 -0.002 0.000 0.299 208 S C -1.185 173.540 174.600 0.208 0.000 1.179 208 S CA -1.094 57.221 58.200 0.192 0.000 0.838 208 S CB 2.731 65.992 63.200 0.101 0.000 1.206 208 S HN 0.376 nan 8.310 nan 0.000 0.523 209 K N 0.715 121.196 120.400 0.135 0.000 2.435 209 K HA 0.525 4.843 4.320 -0.002 0.000 0.251 209 K C -1.842 174.879 176.600 0.203 0.000 0.954 209 K CA -0.482 55.866 56.287 0.101 0.000 0.820 209 K CB 1.903 34.379 32.500 -0.040 0.000 1.292 209 K HN 0.808 nan 8.250 nan 0.000 0.436 210 D N 2.697 123.339 120.400 0.402 0.000 2.329 210 D HA 0.233 4.872 4.640 -0.002 0.000 0.232 210 D C -1.598 174.742 176.300 0.067 0.000 1.088 210 D CA -2.228 51.838 54.000 0.110 0.000 0.835 210 D CB 1.464 42.222 40.800 -0.071 0.000 1.078 210 D HN 0.039 nan 8.370 nan 0.000 0.495 211 P HA -0.115 nan 4.420 nan 0.000 0.219 211 P C 0.489 177.788 177.300 -0.001 0.000 1.146 211 P CA 0.861 63.976 63.100 0.024 0.000 0.808 211 P CB 0.361 32.069 31.700 0.014 0.000 0.779 212 N N -0.640 118.042 118.700 -0.031 0.000 2.412 212 N HA -0.027 4.712 4.740 -0.002 0.000 0.184 212 N C 0.483 175.944 175.510 -0.082 0.000 1.101 212 N CA 0.455 53.476 53.050 -0.048 0.000 0.881 212 N CB -0.317 38.139 38.487 -0.052 0.000 0.969 212 N HN 0.234 nan 8.380 nan 0.000 0.459 213 E N 1.261 121.379 120.200 -0.138 0.000 2.194 213 E HA 0.130 4.479 4.350 -0.002 0.000 0.284 213 E C 0.598 177.152 176.600 -0.077 0.000 1.035 213 E CA -0.103 56.157 56.400 -0.234 0.000 0.836 213 E CB 0.630 29.883 29.700 -0.745 0.000 1.070 213 E HN -0.200 nan 8.360 nan 0.000 0.401 214 K N 3.315 123.692 120.400 -0.039 0.000 2.262 214 K HA 0.128 4.447 4.320 -0.002 0.000 0.200 214 K C 0.246 176.884 176.600 0.063 0.000 1.049 214 K CA 0.395 56.693 56.287 0.019 0.000 0.979 214 K CB 0.112 32.617 32.500 0.008 0.000 0.773 214 K HN 0.424 nan 8.250 nan 0.000 0.474 215 R N 1.572 122.106 120.500 0.057 0.000 2.679 215 R HA 0.041 4.380 4.340 -0.002 0.000 0.269 215 R C -0.036 176.426 176.300 0.271 0.000 1.076 215 R CA -0.429 55.745 56.100 0.124 0.000 1.160 215 R CB 0.225 30.583 30.300 0.097 0.000 1.054 215 R HN -0.073 nan 8.270 nan 0.000 0.507 216 D N 2.114 122.685 120.400 0.285 0.000 2.382 216 D HA -0.008 4.630 4.640 -0.002 0.000 0.259 216 D C -0.382 176.279 176.300 0.602 0.000 1.224 216 D CA 0.642 54.885 54.000 0.406 0.000 0.894 216 D CB 0.283 41.291 40.800 0.348 0.000 1.127 216 D HN 0.525 nan 8.370 nan 0.000 0.487 217 H N 1.554 120.707 119.070 0.137 0.000 2.928 217 H HA 0.580 5.136 4.556 -0.001 0.000 0.285 217 H C -1.435 173.203 175.328 -1.150 0.000 1.438 217 H CA -1.186 54.619 56.048 -0.404 0.000 1.176 217 H CB 0.949 30.588 29.762 -0.204 0.000 1.864 217 H HN 0.414 nan 8.280 nan 0.000 0.567 218 M N 1.744 120.743 119.600 -1.001 0.000 2.322 218 M HA 0.425 4.903 4.480 -0.002 0.000 0.285 218 M C -2.202 174.052 176.300 -0.076 0.000 1.119 218 M CA -0.696 54.213 55.300 -0.651 0.000 0.953 218 M CB 2.136 34.276 32.600 -0.767 0.000 1.701 218 M HN 0.359 nan 8.290 nan 0.000 0.479 219 V N 5.174 125.106 119.914 0.029 0.000 2.394 219 V HA 0.588 4.707 4.120 -0.002 0.000 0.282 219 V C -0.800 175.323 176.094 0.049 0.000 1.031 219 V CA -0.675 61.653 62.300 0.047 0.000 0.881 219 V CB 1.497 33.351 31.823 0.053 0.000 0.982 219 V HN 0.781 nan 8.190 nan 0.000 0.451 220 L N 6.281 127.535 121.223 0.053 0.000 2.365 220 L HA 0.827 5.166 4.340 -0.002 0.000 0.273 220 L C -1.175 175.674 176.870 -0.035 0.000 1.000 220 L CA -0.442 54.425 54.840 0.044 0.000 0.819 220 L CB 1.774 43.942 42.059 0.181 0.000 1.284 220 L HN 0.623 nan 8.230 nan 0.000 0.418 221 L N 4.019 125.204 121.223 -0.064 0.000 2.406 221 L HA 0.661 5.000 4.340 -0.002 0.000 0.272 221 L C -1.198 175.570 176.870 -0.170 0.000 0.980 221 L CA 0.187 54.944 54.840 -0.137 0.000 0.831 221 L CB 1.737 43.739 42.059 -0.093 0.000 1.253 221 L HN 0.767 nan 8.230 nan 0.000 0.406 222 E N 3.924 123.938 120.200 -0.310 0.000 2.343 222 E HA 0.522 4.871 4.350 -0.002 0.000 0.270 222 E C -1.768 174.515 176.600 -0.528 0.000 0.895 222 E CA -0.621 55.626 56.400 -0.255 0.000 0.767 222 E CB 2.529 32.149 29.700 -0.133 0.000 1.248 222 E HN 0.416 nan 8.360 nan 0.000 0.440 223 F N 0.746 120.706 119.950 0.016 0.000 2.518 223 F HA 0.402 4.928 4.527 -0.002 0.000 0.323 223 F C -0.557 175.254 175.800 0.019 0.000 1.129 223 F CA -0.774 57.243 58.000 0.029 0.000 0.920 223 F CB 1.765 40.782 39.000 0.028 0.000 1.160 223 F HN 0.067 nan 8.300 nan 0.000 0.440 224 V N 2.144 122.159 119.914 0.169 0.000 2.638 224 V HA 0.724 4.843 4.120 -0.002 0.000 0.306 224 V C -0.605 175.525 176.094 0.060 0.000 1.052 224 V CA -0.626 61.722 62.300 0.080 0.000 0.885 224 V CB 2.132 33.968 31.823 0.021 0.000 0.999 224 V HN 0.792 nan 8.190 nan 0.000 0.424 225 T N 2.960 117.512 114.554 -0.003 0.000 2.916 225 T HA 0.712 5.060 4.350 -0.002 0.000 0.298 225 T C -0.097 174.477 174.700 -0.210 0.000 1.031 225 T CA -0.355 61.700 62.100 -0.075 0.000 0.993 225 T CB 1.873 70.722 68.868 -0.033 0.000 1.045 225 T HN 1.001 nan 8.240 nan 0.000 0.454 226 A N 1.990 124.569 122.820 -0.403 0.000 2.388 226 A HA 0.890 5.209 4.320 -0.002 0.000 0.257 226 A C 0.318 177.609 177.584 -0.487 0.000 1.095 226 A CA -0.165 51.515 52.037 -0.594 0.000 0.791 226 A CB 0.103 18.320 19.000 -1.306 0.000 1.029 226 A HN 1.263 nan 8.150 nan 0.000 0.489 227 A N 0.229 122.681 122.820 -0.613 0.000 2.534 227 A HA 0.809 5.128 4.320 -0.002 0.000 0.300 227 A C 0.761 177.880 177.584 -0.776 0.000 1.223 227 A CA -0.025 51.636 52.037 -0.627 0.000 0.666 227 A CB -0.013 18.620 19.000 -0.612 0.000 1.316 227 A HN 2.625 nan 8.150 nan 0.000 0.468 228 G N -1.485 107.049 108.800 -0.444 0.000 2.176 228 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.253 228 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.253 228 G C 0.058 174.964 174.900 0.010 0.000 0.979 228 G CA 0.677 45.744 45.100 -0.055 0.000 0.641 228 G HN 1.013 nan 8.290 nan 0.000 0.530 229 I N 0.000 120.556 120.570 -0.024 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.326 61.300 0.043 0.000 1.566 229 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494