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 3sc2_1_A DATA FIRST_RESID -4 DATA SEQUENCE HAADRIARLP GQPAVDXXFD MYSGYITDEG AGRSLFYLLQ EAPEDAQPAP DATA SEQUENCE LVLWLNGGPG CSVAYGASEE LGAFRVKPAG GLVLNEYRWN KVANVLFLDS DATA SEQUENCE PAGVGFSYTN TSSDIYDNRT AHDSYAFLAK WFERFPHYKX XYRDFYIAGE DATA SEQUENCE SYAGHYVPEL SQLVHRSKNP VINLKGFMVG NGLIDDYHDY VGTFEFWWNH DATA SEQUENCE GIVSDDTYRR LKEAcLHDSF IHPSPAcDAA TDVATAEQGN IDMYSLYTPV DATA SEQUENCE CN 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.309 175.328 -0.032 0.000 0.993 -4 H CA 0.000 55.797 56.048 -0.418 0.000 1.023 -4 H CB 0.000 29.074 29.762 -1.146 0.000 1.292 -3 A N 2.270 124.753 122.820 -0.562 0.000 2.019 -3 A HA 0.222 4.542 4.320 0.000 0.000 0.219 -3 A C 2.460 180.023 177.584 -0.037 0.000 1.164 -3 A CA 2.078 53.956 52.037 -0.266 0.000 0.644 -3 A CB -0.892 17.916 19.000 -0.320 0.000 0.805 -3 A HN 0.675 nan 8.150 nan 0.000 0.449 -2 A N -0.429 122.374 122.820 -0.029 0.000 2.015 -2 A HA -0.097 4.223 4.320 0.000 0.000 0.219 -2 A C 1.524 179.170 177.584 0.103 0.000 1.163 -2 A CA 1.651 53.706 52.037 0.031 0.000 0.646 -2 A CB -0.325 18.692 19.000 0.028 0.000 0.806 -2 A HN 0.383 nan 8.150 nan 0.000 0.448 -1 D N -0.936 119.590 120.400 0.211 0.000 2.340 -1 D HA 0.056 4.696 4.640 0.000 0.000 0.220 -1 D C 0.916 177.393 176.300 0.295 0.000 1.039 -1 D CA 0.132 54.321 54.000 0.315 0.000 0.866 -1 D CB -0.131 41.000 40.800 0.551 0.000 0.913 -1 D HN 0.367 nan 8.370 nan 0.000 0.523 0 R N 0.678 121.280 120.500 0.170 0.000 2.590 0 R HA 0.249 4.589 4.340 0.000 0.000 0.274 0 R C -0.100 176.135 176.300 -0.109 0.000 1.061 0 R CA -0.074 55.930 56.100 -0.161 0.000 1.081 0 R CB 0.473 30.607 30.300 -0.277 0.000 0.984 0 R HN -0.057 nan 8.270 nan 0.000 0.448 1 I N 3.847 124.326 120.570 -0.151 0.000 2.353 1 I HA 0.165 4.335 4.170 0.000 0.000 0.293 1 I C 0.888 176.955 176.117 -0.083 0.000 0.992 1 I CA -0.174 61.085 61.300 -0.068 0.000 1.268 1 I CB 1.918 39.911 38.000 -0.012 0.000 1.387 1 I HN 0.824 nan 8.210 nan 0.000 0.478 2 A N 6.658 129.441 122.820 -0.061 0.000 1.844 2 A HA 0.191 4.511 4.320 0.000 0.000 0.212 2 A C 0.578 178.124 177.584 -0.063 0.000 1.221 2 A CA 0.996 52.996 52.037 -0.062 0.000 0.607 2 A CB 0.085 19.056 19.000 -0.049 0.000 0.878 2 A HN 0.799 nan 8.150 nan 0.000 0.451 3 R N -1.847 118.616 120.500 -0.061 0.000 2.594 3 R HA 0.659 4.999 4.340 0.000 0.000 0.265 3 R C -1.543 174.706 176.300 -0.085 0.000 1.070 3 R CA -0.554 55.499 56.100 -0.078 0.000 0.909 3 R CB 0.598 30.842 30.300 -0.094 0.000 1.243 3 R HN 0.154 nan 8.270 nan 0.000 0.455 4 L N 2.208 123.356 121.223 -0.125 0.000 2.399 4 L HA 0.556 4.896 4.340 0.000 0.000 0.266 4 L C -1.860 174.924 176.870 -0.143 0.000 1.114 4 L CA -2.386 52.374 54.840 -0.134 0.000 0.804 4 L CB 1.032 42.986 42.059 -0.175 0.000 1.146 4 L HN 0.437 nan 8.230 nan 0.000 0.451 5 P HA 0.024 nan 4.420 nan 0.000 0.263 5 P C 0.740 177.968 177.300 -0.120 0.000 1.195 5 P CA 0.639 63.682 63.100 -0.095 0.000 0.762 5 P CB 0.671 32.330 31.700 -0.068 0.000 0.799 6 G N 1.735 110.470 108.800 -0.108 0.000 2.184 6 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 6 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 6 G C 0.242 175.046 174.900 -0.159 0.000 0.975 6 G CA -0.097 44.938 45.100 -0.109 0.000 0.642 6 G HN 0.684 nan 8.290 nan 0.000 0.536 7 Q N 1.160 120.826 119.800 -0.222 0.000 2.332 7 Q HA 0.411 4.751 4.340 0.000 0.000 0.263 7 Q C -1.902 173.977 176.000 -0.201 0.000 0.979 7 Q CA -1.301 54.290 55.803 -0.354 0.000 0.885 7 Q CB 0.966 29.429 28.738 -0.457 0.000 1.218 7 Q HN 0.292 nan 8.270 nan 0.000 0.405 8 P HA 0.163 nan 4.420 nan 0.000 0.276 8 P C -1.454 175.860 177.300 0.023 0.000 1.261 8 P CA -0.393 62.710 63.100 0.004 0.000 0.800 8 P CB 0.517 32.278 31.700 0.103 0.000 1.066 9 A N 0.844 123.673 122.820 0.015 0.000 2.450 9 A HA 0.491 4.811 4.320 0.000 0.000 0.255 9 A C 0.330 177.911 177.584 -0.005 0.000 1.096 9 A CA -0.034 51.996 52.037 -0.010 0.000 0.778 9 A CB -0.576 18.417 19.000 -0.010 0.000 1.031 9 A HN 0.422 nan 8.150 nan 0.000 0.494 10 V N 0.014 119.868 119.914 -0.100 0.000 3.158 10 V HA 0.855 4.975 4.120 0.000 0.000 0.311 10 V C -0.735 175.207 176.094 -0.253 0.000 1.181 10 V CA -0.846 61.329 62.300 -0.209 0.000 1.054 10 V CB 2.024 33.532 31.823 -0.525 0.000 1.085 10 V HN 0.890 nan 8.190 nan 0.000 0.446 15 D N 2.664 123.288 120.400 0.373 0.000 2.340 15 D HA 0.609 5.249 4.640 0.000 0.000 0.251 15 D C -0.299 176.252 176.300 0.418 0.000 1.080 15 D CA -0.150 54.006 54.000 0.260 0.000 0.971 15 D CB 1.703 42.659 40.800 0.261 0.000 1.137 15 D HN 0.839 nan 8.370 nan 0.000 0.475 16 M N -0.105 119.618 119.600 0.206 0.000 2.501 16 M HA 0.562 5.042 4.480 0.000 0.000 0.293 16 M C -2.086 174.286 176.300 0.121 0.000 1.192 16 M CA -0.688 54.796 55.300 0.306 0.000 0.886 16 M CB 2.389 35.243 32.600 0.424 0.000 1.710 16 M HN 0.182 nan 8.290 nan 0.000 0.457 17 Y N 0.486 120.975 120.300 0.316 0.000 2.504 17 Y HA 0.734 5.284 4.550 0.000 0.000 0.344 17 Y C -0.525 175.439 175.900 0.106 0.000 1.023 17 Y CA -0.575 57.719 58.100 0.324 0.000 1.020 17 Y CB 2.443 41.283 38.460 0.634 0.000 1.282 17 Y HN 0.891 nan 8.280 nan 0.000 0.454 18 S N 0.702 116.392 115.700 -0.016 0.000 2.536 18 S HA 0.993 5.463 4.470 0.000 0.000 0.271 18 S C -0.567 173.669 174.600 -0.607 0.000 1.134 18 S CA -0.157 57.641 58.200 -0.670 0.000 0.897 18 S CB 2.243 65.179 63.200 -0.439 0.000 1.094 18 S HN 1.493 nan 8.310 nan 0.000 0.473 19 G N 0.730 108.902 108.800 -1.047 0.000 2.323 19 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 19 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 19 G C -2.463 172.285 174.900 -0.252 0.000 1.278 19 G CA -0.732 44.179 45.100 -0.314 0.000 0.860 19 G HN 0.660 nan 8.290 nan 0.000 0.504 20 Y N -0.552 119.931 120.300 0.305 0.000 2.509 20 Y HA 0.766 5.316 4.550 0.000 0.000 0.341 20 Y C 0.420 176.558 175.900 0.396 0.000 1.038 20 Y CA -0.940 57.391 58.100 0.385 0.000 1.089 20 Y CB 2.155 40.820 38.460 0.342 0.000 1.241 20 Y HN 0.300 nan 8.280 nan 0.000 0.468 21 I N 2.116 123.021 120.570 0.558 0.000 2.466 21 I HA 0.283 4.453 4.170 0.000 0.000 0.289 21 I C -0.218 176.078 176.117 0.298 0.000 1.026 21 I CA -0.513 61.011 61.300 0.374 0.000 1.078 21 I CB 1.802 39.966 38.000 0.273 0.000 1.249 21 I HN 0.615 nan 8.210 nan 0.000 0.429 22 T N 2.913 117.584 114.554 0.194 0.000 2.847 22 T HA 0.059 4.409 4.350 0.000 0.000 0.279 22 T C 0.036 174.805 174.700 0.115 0.000 0.984 22 T CA -0.281 61.898 62.100 0.131 0.000 0.988 22 T CB 0.488 69.415 68.868 0.099 0.000 1.040 22 T HN 0.565 nan 8.240 nan 0.000 0.528 23 D N 1.008 121.449 120.400 0.068 0.000 2.950 23 D HA -0.082 4.558 4.640 0.000 0.000 0.265 23 D C 0.912 177.244 176.300 0.052 0.000 1.405 23 D CA 0.528 54.564 54.000 0.060 0.000 0.998 23 D CB 0.266 41.100 40.800 0.057 0.000 1.154 23 D HN 0.465 nan 8.370 nan 0.000 0.586 24 E N 1.739 121.972 120.200 0.054 0.000 2.208 24 E HA -0.052 4.298 4.350 0.000 0.000 0.193 24 E C 2.199 178.829 176.600 0.051 0.000 0.988 24 E CA 0.727 57.159 56.400 0.053 0.000 0.828 24 E CB 0.089 29.819 29.700 0.051 0.000 0.763 24 E HN 0.627 nan 8.360 nan 0.000 0.478 25 G N 1.604 110.433 108.800 0.047 0.000 2.511 25 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 25 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 25 G C 1.678 176.608 174.900 0.049 0.000 1.218 25 G CA 0.897 46.023 45.100 0.044 0.000 0.788 25 G HN 0.366 nan 8.290 nan 0.000 0.560 26 A N -0.363 122.487 122.820 0.051 0.000 2.119 26 A HA 0.412 4.732 4.320 0.000 0.000 0.217 26 A C 2.035 179.658 177.584 0.065 0.000 1.153 26 A CA 1.531 53.602 52.037 0.057 0.000 0.692 26 A CB -0.627 18.406 19.000 0.054 0.000 0.799 26 A HN 1.871 nan 8.150 nan 0.000 0.458 27 G N -0.733 108.103 108.800 0.061 0.000 2.225 27 G HA2 -0.247 3.714 3.960 0.000 0.000 0.264 27 G HA3 -0.247 3.714 3.960 0.000 0.000 0.264 27 G C 0.041 174.950 174.900 0.015 0.000 1.060 27 G CA 0.215 45.359 45.100 0.074 0.000 0.833 27 G HN 0.595 nan 8.290 nan 0.000 0.498 28 R N 0.412 120.897 120.500 -0.024 0.000 2.202 28 R HA 0.509 4.849 4.340 0.000 0.000 0.334 28 R C -0.230 175.988 176.300 -0.137 0.000 1.036 28 R CA 0.008 56.053 56.100 -0.092 0.000 0.878 28 R CB 1.189 31.483 30.300 -0.009 0.000 1.067 28 R HN 0.152 nan 8.270 nan 0.000 0.457 29 S N 4.323 119.807 115.700 -0.358 0.000 2.605 29 S HA 0.448 4.918 4.470 0.000 0.000 0.308 29 S C -0.559 174.070 174.600 0.048 0.000 1.113 29 S CA -0.710 57.379 58.200 -0.185 0.000 1.049 29 S CB 0.644 63.557 63.200 -0.478 0.000 1.001 29 S HN 0.400 nan 8.310 nan 0.000 0.480 30 L N 4.517 125.881 121.223 0.234 0.000 2.307 30 L HA 0.564 4.904 4.340 0.000 0.000 0.282 30 L C -0.274 176.784 176.870 0.314 0.000 1.051 30 L CA -0.774 54.201 54.840 0.224 0.000 0.804 30 L CB 0.795 42.870 42.059 0.028 0.000 1.197 30 L HN 0.604 nan 8.230 nan 0.000 0.431 31 F N 4.061 124.017 119.950 0.009 0.000 2.394 31 F HA 0.466 4.993 4.527 0.000 0.000 0.340 31 F C -0.307 175.464 175.800 -0.048 0.000 1.105 31 F CA -0.563 57.292 58.000 -0.241 0.000 1.124 31 F CB 0.659 39.469 39.000 -0.317 0.000 1.145 31 F HN 0.336 nan 8.300 nan 0.000 0.505 32 Y N 4.840 124.740 120.300 -0.667 0.000 2.598 32 Y HA 0.801 5.351 4.550 0.000 0.000 0.340 32 Y C -2.206 173.327 175.900 -0.612 0.000 1.038 32 Y CA -2.024 55.818 58.100 -0.430 0.000 1.100 32 Y CB 1.263 39.688 38.460 -0.057 0.000 1.281 32 Y HN 0.650 nan 8.280 nan 0.000 0.488 33 L N 3.496 124.646 121.223 -0.122 0.000 2.482 33 L HA 0.574 4.914 4.340 0.000 0.000 0.269 33 L C -2.172 174.891 176.870 0.323 0.000 0.967 33 L CA -0.821 54.033 54.840 0.022 0.000 0.851 33 L CB 1.675 43.824 42.059 0.151 0.000 1.242 33 L HN 0.831 nan 8.230 nan 0.000 0.404 34 L N 4.526 125.968 121.223 0.365 0.000 2.305 34 L HA 0.582 4.922 4.340 0.000 0.000 0.284 34 L C -0.814 176.285 176.870 0.382 0.000 1.013 34 L CA 0.184 55.222 54.840 0.330 0.000 0.819 34 L CB 1.488 43.748 42.059 0.334 0.000 1.227 34 L HN 0.703 nan 8.230 nan 0.000 0.417 35 Q N 4.581 124.569 119.800 0.315 0.000 2.394 35 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 35 Q C -0.805 175.316 176.000 0.201 0.000 1.021 35 Q CA -0.378 55.603 55.803 0.297 0.000 0.805 35 Q CB 1.597 30.465 28.738 0.218 0.000 1.226 35 Q HN 0.648 nan 8.270 nan 0.000 0.476 36 E N 0.929 121.330 120.200 0.336 0.000 2.342 36 E HA 0.485 4.835 4.350 0.000 0.000 0.257 36 E C -0.394 176.289 176.600 0.139 0.000 1.150 36 E CA -0.476 56.101 56.400 0.295 0.000 0.926 36 E CB 0.841 30.809 29.700 0.448 0.000 1.074 36 E HN 0.588 nan 8.360 nan 0.000 0.449 37 A N 1.929 124.838 122.820 0.148 0.000 2.287 37 A HA 0.403 4.723 4.320 0.000 0.000 0.273 37 A C -2.212 175.483 177.584 0.185 0.000 1.091 37 A CA -1.357 50.730 52.037 0.083 0.000 0.817 37 A CB -0.120 18.926 19.000 0.077 0.000 1.069 37 A HN 0.349 nan 8.150 nan 0.000 0.492 38 P HA 0.111 nan 4.420 nan 0.000 0.271 38 P C 0.214 177.604 177.300 0.150 0.000 1.218 38 P CA 0.034 63.253 63.100 0.199 0.000 0.780 38 P CB 0.556 32.357 31.700 0.168 0.000 0.901 39 E N 1.511 121.797 120.200 0.145 0.000 2.136 39 E HA -0.263 4.087 4.350 0.000 0.000 0.202 39 E C 1.314 177.967 176.600 0.088 0.000 1.019 39 E CA 1.904 58.372 56.400 0.114 0.000 0.819 39 E CB -0.185 29.573 29.700 0.097 0.000 0.739 39 E HN 0.639 nan 8.360 nan 0.000 0.458 40 D N 0.186 120.634 120.400 0.081 0.000 2.264 40 D HA -0.123 4.517 4.640 0.000 0.000 0.208 40 D C 1.596 177.931 176.300 0.060 0.000 0.966 40 D CA 1.059 55.097 54.000 0.062 0.000 0.864 40 D CB -0.002 40.830 40.800 0.053 0.000 0.933 40 D HN 0.163 nan 8.370 nan 0.000 0.499 41 A N 0.143 123.006 122.820 0.071 0.000 2.218 41 A HA -0.008 4.312 4.320 0.000 0.000 0.209 41 A C 1.313 178.939 177.584 0.070 0.000 1.168 41 A CA -0.058 52.016 52.037 0.062 0.000 0.804 41 A CB 0.019 19.053 19.000 0.057 0.000 0.834 41 A HN 0.056 nan 8.150 nan 0.000 0.482 42 Q N 0.850 120.697 119.800 0.079 0.000 2.368 42 Q HA 0.334 4.674 4.340 0.000 0.000 0.237 42 Q C -2.393 173.644 176.000 0.060 0.000 0.987 42 Q CA -1.391 54.459 55.803 0.078 0.000 0.896 42 Q CB -0.007 28.784 28.738 0.089 0.000 1.241 42 Q HN 0.250 nan 8.270 nan 0.000 0.485 43 P HA 0.353 nan 4.420 nan 0.000 0.293 43 P C -1.326 176.026 177.300 0.086 0.000 1.313 43 P CA -0.317 62.821 63.100 0.062 0.000 0.787 43 P CB 0.960 32.684 31.700 0.040 0.000 0.910 44 A N 6.180 129.067 122.820 0.113 0.000 2.271 44 A HA 0.715 5.035 4.320 0.000 0.000 0.288 44 A C -2.285 175.413 177.584 0.189 0.000 1.094 44 A CA -1.635 50.481 52.037 0.132 0.000 0.828 44 A CB -0.482 18.594 19.000 0.127 0.000 1.091 44 A HN 0.386 nan 8.150 nan 0.000 0.493 45 P HA 0.351 nan 4.420 nan 0.000 0.274 45 P C -0.913 176.576 177.300 0.315 0.000 1.246 45 P CA -0.302 62.971 63.100 0.287 0.000 0.795 45 P CB 0.459 32.375 31.700 0.359 0.000 1.006 46 L N 1.747 123.200 121.223 0.383 0.000 2.287 46 L HA 0.426 4.766 4.340 0.000 0.000 0.287 46 L C -1.109 175.949 176.870 0.314 0.000 1.022 46 L CA -0.411 54.630 54.840 0.336 0.000 0.814 46 L CB 1.147 43.424 42.059 0.364 0.000 1.217 46 L HN 0.006 nan 8.230 nan 0.000 0.420 47 V N 6.256 126.254 119.914 0.140 0.000 2.407 47 V HA 0.366 4.486 4.120 0.000 0.000 0.291 47 V C -0.389 175.690 176.094 -0.025 0.000 1.018 47 V CA -0.644 61.697 62.300 0.069 0.000 0.842 47 V CB 1.482 33.364 31.823 0.098 0.000 0.996 47 V HN 0.682 nan 8.190 nan 0.000 0.426 48 L N 5.953 127.144 121.223 -0.054 0.000 2.281 48 L HA 0.442 4.782 4.340 0.000 0.000 0.285 48 L C -0.678 176.171 176.870 -0.035 0.000 1.074 48 L CA 0.142 54.945 54.840 -0.062 0.000 0.817 48 L CB 0.548 42.632 42.059 0.042 0.000 1.168 48 L HN 0.792 nan 8.230 nan 0.000 0.434 49 W N 8.236 129.382 121.300 -0.258 0.000 2.429 49 W HA 0.522 5.182 4.660 0.000 0.000 0.314 49 W C -2.037 174.443 176.519 -0.065 0.000 1.062 49 W CA -0.924 56.312 57.345 -0.182 0.000 1.211 49 W CB 1.482 30.732 29.460 -0.350 0.000 1.305 49 W HN 0.410 nan 8.180 nan 0.000 0.476 50 L N 6.043 126.789 121.223 -0.795 0.000 2.362 50 L HA 0.328 4.668 4.340 0.000 0.000 0.275 50 L C -0.078 176.485 176.870 -0.511 0.000 0.998 50 L CA -0.771 53.800 54.840 -0.449 0.000 0.820 50 L CB 1.872 43.794 42.059 -0.228 0.000 1.270 50 L HN 0.425 nan 8.230 nan 0.000 0.415 51 N N 0.236 118.900 118.700 -0.059 0.000 2.434 51 N HA 0.569 5.309 4.740 0.000 0.000 0.266 51 N C 0.367 175.965 175.510 0.147 0.000 1.223 51 N CA 0.108 53.205 53.050 0.080 0.000 0.972 51 N CB 1.464 40.112 38.487 0.269 0.000 1.207 51 N HN 0.716 nan 8.380 nan 0.000 0.525 52 G N -1.636 107.209 108.800 0.076 0.000 3.365 52 G HA2 0.567 4.527 3.960 0.000 0.000 0.185 52 G HA3 0.567 4.527 3.960 0.000 0.000 0.185 52 G C 0.417 175.378 174.900 0.102 0.000 1.565 52 G CA 0.176 45.329 45.100 0.089 0.000 0.984 52 G HN 0.820 nan 8.290 nan 0.000 0.604 53 G N -0.303 108.502 108.800 0.009 0.000 2.261 53 G HA2 -0.068 3.892 3.960 0.000 0.000 0.228 53 G HA3 -0.068 3.892 3.960 0.000 0.000 0.228 53 G C -2.193 172.586 174.900 -0.202 0.000 2.090 53 G CA 0.119 45.187 45.100 -0.055 0.000 1.588 53 G HN 0.853 nan 8.290 nan 0.000 0.520 54 P HA 0.453 nan 4.420 nan 0.000 0.269 54 P C 0.851 178.113 177.300 -0.064 0.000 1.215 54 P CA 1.798 64.752 63.100 -0.242 0.000 0.780 54 P CB 0.727 32.170 31.700 -0.429 0.000 0.898 55 G N -0.299 108.533 108.800 0.053 0.000 2.211 55 G HA2 -0.172 3.788 3.960 0.000 0.000 0.201 55 G HA3 -0.172 3.788 3.960 0.000 0.000 0.201 55 G C 0.011 174.944 174.900 0.055 0.000 0.997 55 G CA -0.224 44.894 45.100 0.031 0.000 0.652 55 G HN 0.712 nan 8.290 nan 0.000 0.500 56 C N 1.287 120.640 119.300 0.088 0.000 2.405 56 C HA 0.841 5.301 4.460 0.000 0.000 0.365 56 C C 1.497 176.600 174.990 0.187 0.000 1.233 56 C CA 0.314 59.419 59.018 0.145 0.000 2.230 56 C CB 1.174 28.967 27.740 0.088 0.000 2.443 56 C HN 0.650 nan 8.230 nan 0.000 0.556 57 S N 1.123 116.959 115.700 0.227 0.000 2.546 57 S HA 0.277 4.747 4.470 0.000 0.000 0.265 57 S C 1.454 176.206 174.600 0.254 0.000 1.190 57 S CA 0.430 58.728 58.200 0.164 0.000 1.014 57 S CB 0.148 63.360 63.200 0.020 0.000 1.087 57 S HN 0.920 nan 8.310 nan 0.000 0.525 58 V N 0.860 120.853 119.914 0.133 0.000 1.162 58 V HA -0.441 3.679 4.120 0.000 0.000 0.122 58 V C 2.468 178.490 176.094 -0.121 0.000 2.062 58 V CA 2.903 65.195 62.300 -0.014 0.000 2.986 58 V CB -2.097 29.825 31.823 0.165 0.000 1.062 58 V HN 0.954 nan 8.190 nan 0.000 0.796 59 A N -1.914 120.831 122.820 -0.126 0.000 1.883 59 A HA -0.218 4.102 4.320 0.000 0.000 0.217 59 A C 1.737 179.039 177.584 -0.470 0.000 1.186 59 A CA 2.727 54.569 52.037 -0.325 0.000 0.624 59 A CB -0.469 18.301 19.000 -0.383 0.000 0.822 59 A HN 0.740 nan 8.150 nan 0.000 0.444 60 Y N -1.232 119.048 120.300 -0.034 0.000 2.259 60 Y HA 0.265 4.815 4.550 0.000 0.000 0.285 60 Y C 2.884 178.740 175.900 -0.073 0.000 1.130 60 Y CA 0.380 58.463 58.100 -0.028 0.000 1.144 60 Y CB -1.157 37.326 38.460 0.039 0.000 1.093 60 Y HN 0.247 nan 8.280 nan 0.000 0.507 61 G N 0.166 109.096 108.800 0.217 0.000 2.529 61 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 61 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 61 G C 1.794 176.436 174.900 -0.429 0.000 1.177 61 G CA 1.623 46.715 45.100 -0.014 0.000 0.773 61 G HN 0.477 nan 8.290 nan 0.000 0.573 62 A N -0.117 122.201 122.820 -0.837 0.000 1.970 62 A HA 0.241 4.561 4.320 0.000 0.000 0.216 62 A C 2.551 179.860 177.584 -0.458 0.000 1.170 62 A CA 2.030 53.389 52.037 -1.131 0.000 0.645 62 A CB -0.046 18.109 19.000 -1.409 0.000 0.816 62 A HN 0.348 nan 8.150 nan 0.000 0.447 63 S N -0.480 115.042 115.700 -0.296 0.000 2.497 63 S HA 0.056 4.526 4.470 0.000 0.000 0.218 63 S C 1.015 175.540 174.600 -0.125 0.000 1.023 63 S CA 0.613 58.713 58.200 -0.167 0.000 0.913 63 S CB 0.096 63.205 63.200 -0.151 0.000 0.800 63 S HN 0.873 nan 8.310 nan 0.000 0.505 64 E N 0.265 120.389 120.200 -0.125 0.000 2.862 64 E HA 0.301 4.651 4.350 0.000 0.000 0.204 64 E C 0.248 176.806 176.600 -0.072 0.000 0.966 64 E CA -0.118 56.239 56.400 -0.072 0.000 1.257 64 E CB 0.314 29.987 29.700 -0.045 0.000 1.053 64 E HN 0.308 nan 8.360 nan 0.000 0.487 65 E N 0.728 120.838 120.200 -0.149 0.000 3.471 65 E HA 0.194 4.544 4.350 0.000 0.000 0.253 65 E C 1.352 177.744 176.600 -0.347 0.000 1.036 65 E CA 0.093 56.358 56.400 -0.226 0.000 0.924 65 E CB 0.077 29.618 29.700 -0.266 0.000 3.088 65 E HN 0.147 nan 8.360 nan 0.000 0.570 66 L N -0.342 120.521 121.223 -0.601 0.000 2.567 66 L HA 0.449 4.789 4.340 0.000 0.000 0.225 66 L C 1.075 177.724 176.870 -0.368 0.000 1.119 66 L CA -0.086 54.295 54.840 -0.766 0.000 0.871 66 L CB -0.175 40.833 42.059 -1.752 0.000 1.036 66 L HN 0.137 nan 8.230 nan 0.000 0.459 67 G N -0.277 108.371 108.800 -0.254 0.000 2.699 67 G HA2 0.306 4.266 3.960 0.000 0.000 0.246 67 G HA3 0.306 4.266 3.960 0.000 0.000 0.246 67 G C 1.025 175.811 174.900 -0.190 0.000 1.219 67 G CA 0.068 45.068 45.100 -0.166 0.000 0.866 67 G HN 0.320 nan 8.290 nan 0.000 0.572 68 A N 0.011 122.678 122.820 -0.255 0.000 1.972 68 A HA 0.245 4.565 4.320 0.000 0.000 0.219 68 A C 0.463 177.673 177.584 -0.624 0.000 1.169 68 A CA 0.907 52.638 52.037 -0.510 0.000 0.635 68 A CB -0.239 18.330 19.000 -0.719 0.000 0.810 68 A HN 0.428 nan 8.150 nan 0.000 0.446 69 F N -1.888 118.069 119.950 0.012 0.000 2.603 69 F HA 0.632 5.159 4.527 0.000 0.000 0.317 69 F C 0.207 175.988 175.800 -0.031 0.000 1.066 69 F CA -1.093 56.914 58.000 0.011 0.000 0.941 69 F CB 1.304 40.319 39.000 0.025 0.000 1.291 69 F HN -0.204 nan 8.300 nan 0.000 0.472 70 R N 1.070 121.686 120.500 0.193 0.000 2.514 70 R HA 0.627 4.967 4.340 0.000 0.000 0.301 70 R C -1.179 175.164 176.300 0.072 0.000 0.962 70 R CA -0.887 55.266 56.100 0.088 0.000 0.882 70 R CB 2.047 32.380 30.300 0.055 0.000 1.143 70 R HN 0.429 nan 8.270 nan 0.000 0.452 71 V N 3.250 123.179 119.914 0.024 0.000 2.686 71 V HA 0.157 4.277 4.120 0.000 0.000 0.295 71 V C 0.747 176.839 176.094 -0.002 0.000 1.055 71 V CA -0.360 61.940 62.300 -0.000 0.000 1.050 71 V CB 0.701 32.509 31.823 -0.026 0.000 0.984 71 V HN 0.519 nan 8.190 nan 0.000 0.482 72 K N 4.519 124.915 120.400 -0.007 0.000 2.154 72 K HA 0.381 4.701 4.320 0.000 0.000 0.264 72 K C -2.491 174.102 176.600 -0.011 0.000 1.008 72 K CA -1.484 54.800 56.287 -0.005 0.000 0.937 72 K CB 0.402 32.898 32.500 -0.006 0.000 1.002 72 K HN 0.426 nan 8.250 nan 0.000 0.469 73 P HA -0.116 nan 4.420 nan 0.000 0.265 73 P C -0.280 177.013 177.300 -0.012 0.000 1.187 73 P CA 0.745 63.840 63.100 -0.009 0.000 0.766 73 P CB 0.624 32.321 31.700 -0.004 0.000 0.820 74 A N 2.734 125.545 122.820 -0.015 0.000 3.396 74 A HA 0.013 4.333 4.320 0.000 0.000 0.267 74 A C 1.023 178.595 177.584 -0.020 0.000 1.139 74 A CA 0.991 53.019 52.037 -0.016 0.000 1.115 74 A CB -2.523 16.469 19.000 -0.013 0.000 1.133 74 A HN 1.330 nan 8.150 nan 0.000 0.920 75 G N -1.611 107.175 108.800 -0.023 0.000 2.883 75 G HA2 0.332 4.292 3.960 0.000 0.000 0.219 75 G HA3 0.332 4.292 3.960 0.000 0.000 0.219 75 G C 1.119 176.003 174.900 -0.027 0.000 0.908 75 G CA 0.815 45.898 45.100 -0.027 0.000 0.978 75 G HN 2.391 nan 8.290 nan 0.000 0.365 76 G N 0.220 108.997 108.800 -0.039 0.000 2.535 76 G HA2 0.753 4.713 3.960 0.000 0.000 0.282 76 G HA3 0.753 4.713 3.960 0.000 0.000 0.282 76 G C 0.296 175.163 174.900 -0.054 0.000 1.350 76 G CA -1.021 44.045 45.100 -0.056 0.000 1.039 76 G HN 0.986 nan 8.290 nan 0.000 0.509 77 L N -0.853 120.321 121.223 -0.081 0.000 2.333 77 L HA 0.699 5.039 4.340 0.000 0.000 0.269 77 L C -0.353 176.530 176.870 0.021 0.000 1.010 77 L CA -1.066 53.739 54.840 -0.058 0.000 0.818 77 L CB 1.956 43.863 42.059 -0.253 0.000 1.306 77 L HN 0.372 nan 8.230 nan 0.000 0.430 78 V N 2.419 122.406 119.914 0.121 0.000 2.914 78 V HA 0.493 4.613 4.120 0.000 0.000 0.314 78 V C -0.861 175.401 176.094 0.280 0.000 1.084 78 V CA -0.773 61.618 62.300 0.152 0.000 0.963 78 V CB 2.355 34.230 31.823 0.088 0.000 1.025 78 V HN 0.563 nan 8.190 nan 0.000 0.432 79 L N 4.611 125.984 121.223 0.249 0.000 2.380 79 L HA 0.451 4.792 4.340 0.000 0.000 0.273 79 L C 0.232 177.136 176.870 0.056 0.000 1.138 79 L CA 0.450 55.406 54.840 0.192 0.000 0.832 79 L CB 0.817 42.964 42.059 0.147 0.000 1.124 79 L HN 0.862 nan 8.230 nan 0.000 0.454 80 N N 3.059 121.740 118.700 -0.031 0.000 2.406 80 N HA 0.021 4.761 4.740 0.000 0.000 0.251 80 N C 0.713 176.166 175.510 -0.096 0.000 1.069 80 N CA 0.250 53.277 53.050 -0.038 0.000 0.947 80 N CB 0.530 38.988 38.487 -0.048 0.000 1.111 80 N HN 0.748 nan 8.380 nan 0.000 0.497 81 E N 2.782 122.888 120.200 -0.156 0.000 2.265 81 E HA -0.202 4.148 4.350 0.000 0.000 0.196 81 E C -0.171 176.017 176.600 -0.687 0.000 0.996 81 E CA 1.133 57.282 56.400 -0.419 0.000 0.832 81 E CB 0.140 29.517 29.700 -0.538 0.000 0.756 81 E HN 0.689 nan 8.360 nan 0.000 0.491 82 Y N 0.604 120.920 120.300 0.027 0.000 2.681 82 Y HA 0.172 4.722 4.550 0.000 0.000 0.267 82 Y C 0.040 176.006 175.900 0.111 0.000 1.166 82 Y CA -0.492 57.646 58.100 0.063 0.000 1.209 82 Y CB 0.149 38.656 38.460 0.078 0.000 1.161 82 Y HN -0.061 nan 8.280 nan 0.000 0.534 83 R N -1.399 119.151 120.500 0.083 0.000 2.640 83 R HA -0.083 4.257 4.340 0.000 0.000 0.270 83 R C -0.081 176.344 176.300 0.209 0.000 1.024 83 R CA -0.095 56.039 56.100 0.058 0.000 1.085 83 R CB 0.278 30.507 30.300 -0.118 0.000 0.963 83 R HN 0.237 nan 8.270 nan 0.000 0.426 84 W N 1.793 123.030 121.300 -0.105 0.000 2.465 84 W HA -0.104 4.556 4.660 0.000 0.000 0.268 84 W C 1.622 178.066 176.519 -0.125 0.000 1.242 84 W CA 0.714 57.996 57.345 -0.106 0.000 1.248 84 W CB -0.737 28.647 29.460 -0.127 0.000 1.118 84 W HN 0.757 nan 8.180 nan 0.000 0.587 85 N N 1.151 119.871 118.700 0.033 0.000 2.567 85 N HA -0.115 4.625 4.740 0.000 0.000 0.195 85 N C 1.042 176.462 175.510 -0.150 0.000 1.242 85 N CA 0.630 53.621 53.050 -0.098 0.000 0.884 85 N CB -0.372 37.985 38.487 -0.217 0.000 1.007 85 N HN 0.220 nan 8.380 nan 0.000 0.450 86 K N 0.099 120.447 120.400 -0.088 0.000 2.155 86 K HA -0.022 4.298 4.320 0.000 0.000 0.203 86 K C 1.729 178.312 176.600 -0.029 0.000 1.052 86 K CA 1.315 57.565 56.287 -0.062 0.000 0.948 86 K CB 0.296 32.772 32.500 -0.039 0.000 0.728 86 K HN 0.270 nan 8.250 nan 0.000 0.448 87 V N -4.212 115.685 119.914 -0.029 0.000 3.604 87 V HA 0.473 4.593 4.120 0.000 0.000 0.277 87 V C 0.123 176.218 176.094 0.001 0.000 1.399 87 V CA -0.097 62.187 62.300 -0.027 0.000 1.034 87 V CB 0.607 32.386 31.823 -0.073 0.000 0.824 87 V HN 0.046 nan 8.190 nan 0.000 0.439 88 A N 0.409 123.241 122.820 0.019 0.000 2.593 88 A HA 0.697 5.017 4.320 0.000 0.000 0.290 88 A C -1.229 176.405 177.584 0.084 0.000 1.126 88 A CA -0.793 51.281 52.037 0.062 0.000 0.695 88 A CB 0.995 20.022 19.000 0.046 0.000 1.290 88 A HN 0.214 nan 8.150 nan 0.000 0.414 89 N N 0.744 119.527 118.700 0.139 0.000 2.414 89 N HA 0.395 5.135 4.740 0.000 0.000 0.256 89 N C -0.970 174.561 175.510 0.035 0.000 1.029 89 N CA 0.009 53.144 53.050 0.142 0.000 0.948 89 N CB 1.572 40.234 38.487 0.292 0.000 1.102 89 N HN 0.345 nan 8.380 nan 0.000 0.496 90 V N 3.292 123.190 119.914 -0.027 0.000 2.370 90 V HA 0.301 4.421 4.120 0.000 0.000 0.279 90 V C 0.071 175.993 176.094 -0.287 0.000 1.029 90 V CA -0.837 61.348 62.300 -0.192 0.000 0.870 90 V CB 1.314 32.975 31.823 -0.270 0.000 0.984 90 V HN 0.428 nan 8.190 nan 0.000 0.451 91 L N 6.208 127.201 121.223 -0.383 0.000 2.305 91 L HA 0.660 5.000 4.340 0.000 0.000 0.284 91 L C -1.044 175.605 176.870 -0.369 0.000 1.013 91 L CA 0.109 54.741 54.840 -0.346 0.000 0.819 91 L CB 0.997 42.740 42.059 -0.527 0.000 1.227 91 L HN 0.447 nan 8.230 nan 0.000 0.417 92 F N 6.065 126.023 119.950 0.013 0.000 2.385 92 F HA 0.492 5.019 4.527 0.000 0.000 0.360 92 F C -0.288 175.499 175.800 -0.022 0.000 1.122 92 F CA -0.516 57.525 58.000 0.069 0.000 1.090 92 F CB 1.514 40.579 39.000 0.108 0.000 1.150 92 F HN 0.308 nan 8.300 nan 0.000 0.472 93 L N 4.353 125.604 121.223 0.046 0.000 2.287 93 L HA 0.484 4.824 4.340 0.000 0.000 0.287 93 L C -0.703 176.140 176.870 -0.046 0.000 1.022 93 L CA -0.439 54.299 54.840 -0.169 0.000 0.814 93 L CB 0.768 42.566 42.059 -0.436 0.000 1.217 93 L HN 0.364 nan 8.230 nan 0.000 0.420 94 D N 3.137 123.553 120.400 0.026 0.000 2.336 94 D HA 0.385 5.025 4.640 0.000 0.000 0.249 94 D C -0.600 175.686 176.300 -0.022 0.000 1.213 94 D CA 0.518 54.563 54.000 0.075 0.000 0.870 94 D CB 0.969 41.883 40.800 0.189 0.000 1.076 94 D HN 0.478 nan 8.370 nan 0.000 0.483 95 S N 2.948 118.613 115.700 -0.059 0.000 2.533 95 S HA 0.598 5.068 4.470 0.000 0.000 0.271 95 S C -2.860 171.668 174.600 -0.119 0.000 1.143 95 S CA -1.180 56.942 58.200 -0.130 0.000 0.891 95 S CB 1.715 64.758 63.200 -0.261 0.000 1.105 95 S HN 0.050 nan 8.310 nan 0.000 0.468 96 P HA 0.433 nan 4.420 nan 0.000 0.302 96 P C -0.789 176.505 177.300 -0.011 0.000 1.307 96 P CA -0.551 62.513 63.100 -0.060 0.000 0.754 96 P CB 0.167 31.853 31.700 -0.022 0.000 1.298 97 A N -0.691 122.131 122.820 0.003 0.000 2.548 97 A HA 0.398 4.718 4.320 0.000 0.000 0.247 97 A C 1.253 178.858 177.584 0.035 0.000 1.067 97 A CA 0.972 53.022 52.037 0.023 0.000 0.757 97 A CB -1.762 17.243 19.000 0.009 0.000 0.996 97 A HN 0.872 nan 8.150 nan 0.000 0.504 98 G N 1.106 109.944 108.800 0.063 0.000 2.192 98 G HA2 -0.087 3.873 3.960 0.000 0.000 0.193 98 G HA3 -0.087 3.873 3.960 0.000 0.000 0.193 98 G C 0.025 174.943 174.900 0.030 0.000 0.999 98 G CA -0.026 45.106 45.100 0.053 0.000 0.659 98 G HN 1.346 nan 8.290 nan 0.000 0.503 99 V N 1.135 121.067 119.914 0.031 0.000 2.435 99 V HA 0.747 4.867 4.120 0.000 0.000 0.290 99 V C 1.460 177.547 176.094 -0.012 0.000 1.030 99 V CA 0.838 63.143 62.300 0.008 0.000 0.881 99 V CB 0.732 32.566 31.823 0.020 0.000 0.983 99 V HN 1.944 nan 8.190 nan 0.000 0.445 100 G N 4.766 113.506 108.800 -0.101 0.000 2.583 100 G HA2 -0.321 3.639 3.960 0.000 0.000 0.292 100 G HA3 -0.321 3.639 3.960 0.000 0.000 0.292 100 G C 0.248 174.958 174.900 -0.317 0.000 1.203 100 G CA 0.913 45.858 45.100 -0.258 0.000 0.987 100 G HN 0.573 nan 8.290 nan 0.000 0.554 101 F N 2.243 122.128 119.950 -0.108 0.000 2.789 101 F HA 0.423 4.950 4.527 0.000 0.000 0.300 101 F C 2.047 177.995 175.800 0.246 0.000 1.132 101 F CA 0.605 58.526 58.000 -0.131 0.000 1.404 101 F CB 0.239 38.739 39.000 -0.834 0.000 1.114 101 F HN 0.221 nan 8.300 nan 0.000 0.584 102 S N 0.367 116.278 115.700 0.351 0.000 2.549 102 S HA 0.328 4.798 4.470 0.000 0.000 0.279 102 S C -0.612 174.198 174.600 0.349 0.000 1.321 102 S CA -0.188 58.240 58.200 0.380 0.000 1.054 102 S CB 0.005 63.323 63.200 0.198 0.000 0.899 102 S HN 0.329 nan 8.310 nan 0.000 0.497 103 Y N 0.218 120.669 120.300 0.252 0.000 2.638 103 Y HA 0.810 5.360 4.550 0.000 0.000 0.339 103 Y C -0.372 175.591 175.900 0.105 0.000 1.084 103 Y CA -1.067 57.115 58.100 0.138 0.000 1.068 103 Y CB 1.235 39.755 38.460 0.100 0.000 1.294 103 Y HN 0.427 nan 8.280 nan 0.000 0.480 104 T N 0.753 115.473 114.554 0.276 0.000 2.900 104 T HA 0.343 4.693 4.350 0.000 0.000 0.295 104 T C -0.305 174.562 174.700 0.278 0.000 1.044 104 T CA -0.688 61.511 62.100 0.164 0.000 0.995 104 T CB 1.039 69.964 68.868 0.095 0.000 1.072 104 T HN 0.777 nan 8.240 nan 0.000 0.473 105 N N 1.546 120.373 118.700 0.213 0.000 2.422 105 N HA 0.113 4.853 4.740 0.000 0.000 0.181 105 N C 0.038 175.620 175.510 0.120 0.000 1.080 105 N CA 0.423 53.581 53.050 0.181 0.000 0.893 105 N CB 0.476 39.065 38.487 0.170 0.000 0.973 105 N HN 0.538 nan 8.380 nan 0.000 0.456 106 T N 0.006 114.624 114.554 0.108 0.000 3.016 106 T HA 0.129 4.479 4.350 0.000 0.000 0.335 106 T C 1.136 175.901 174.700 0.108 0.000 1.176 106 T CA -0.213 61.944 62.100 0.094 0.000 0.987 106 T CB 1.059 69.976 68.868 0.082 0.000 1.073 106 T HN -0.089 nan 8.240 nan 0.000 0.547 107 S N 2.534 118.302 115.700 0.113 0.000 2.441 107 S HA -0.170 4.300 4.470 0.000 0.000 0.242 107 S C 2.355 177.080 174.600 0.208 0.000 1.018 107 S CA 1.767 60.053 58.200 0.144 0.000 0.988 107 S CB -0.199 63.082 63.200 0.136 0.000 0.778 107 S HN 0.839 nan 8.310 nan 0.000 0.498 108 S N 0.635 116.439 115.700 0.174 0.000 2.428 108 S HA -0.103 4.367 4.470 0.000 0.000 0.230 108 S C 1.491 176.222 174.600 0.219 0.000 1.014 108 S CA 1.136 59.464 58.200 0.213 0.000 0.957 108 S CB -0.508 62.764 63.200 0.120 0.000 0.784 108 S HN 0.402 nan 8.310 nan 0.000 0.499 109 D N 2.456 122.941 120.400 0.141 0.000 2.170 109 D HA -0.167 4.473 4.640 0.000 0.000 0.193 109 D C 1.709 178.050 176.300 0.068 0.000 1.004 109 D CA 1.805 55.865 54.000 0.099 0.000 0.860 109 D CB -0.519 40.330 40.800 0.080 0.000 0.931 109 D HN 0.827 nan 8.370 nan 0.000 0.448 110 I N -3.003 117.581 120.570 0.024 0.000 3.444 110 I HA -0.050 4.120 4.170 0.000 0.000 0.287 110 I C 0.011 175.919 176.117 -0.348 0.000 1.302 110 I CA 0.439 61.649 61.300 -0.150 0.000 1.368 110 I CB -0.325 37.533 38.000 -0.236 0.000 1.048 110 I HN -0.162 nan 8.210 nan 0.000 0.487 111 Y N 1.346 121.672 120.300 0.043 0.000 2.696 111 Y HA 0.291 4.842 4.550 0.000 0.000 0.378 111 Y C 0.726 176.652 175.900 0.044 0.000 1.012 111 Y CA -0.580 57.544 58.100 0.040 0.000 1.396 111 Y CB -0.099 38.381 38.460 0.033 0.000 1.415 111 Y HN 0.094 nan 8.280 nan 0.000 0.569 112 D N -0.304 120.239 120.400 0.238 0.000 2.162 112 D HA -0.139 4.501 4.640 0.000 0.000 0.203 112 D C 1.957 178.373 176.300 0.193 0.000 0.967 112 D CA 1.119 55.278 54.000 0.265 0.000 0.840 112 D CB 0.162 41.105 40.800 0.239 0.000 0.972 112 D HN 0.375 nan 8.370 nan 0.000 0.482 113 N N 0.463 119.268 118.700 0.175 0.000 2.106 113 N HA -0.109 4.631 4.740 0.000 0.000 0.188 113 N C 1.687 177.365 175.510 0.280 0.000 1.029 113 N CA 0.903 54.077 53.050 0.208 0.000 0.848 113 N CB 0.149 38.738 38.487 0.170 0.000 1.007 113 N HN -0.091 nan 8.380 nan 0.000 0.423 114 R N -0.452 120.163 120.500 0.192 0.000 2.148 114 R HA -0.009 4.331 4.340 0.000 0.000 0.223 114 R C 1.273 177.664 176.300 0.152 0.000 1.088 114 R CA 1.318 57.523 56.100 0.175 0.000 0.985 114 R CB -0.363 30.005 30.300 0.114 0.000 0.880 114 R HN 0.300 nan 8.270 nan 0.000 0.451 115 T N 0.573 115.199 114.554 0.119 0.000 2.788 115 T HA -0.093 4.257 4.350 0.000 0.000 0.268 115 T C 1.751 176.453 174.700 0.003 0.000 1.044 115 T CA 1.385 63.508 62.100 0.039 0.000 1.139 115 T CB -0.126 68.756 68.868 0.023 0.000 0.867 115 T HN 0.387 nan 8.240 nan 0.000 0.454 116 A N 1.140 123.981 122.820 0.035 0.000 1.872 116 A HA -0.125 4.195 4.320 0.000 0.000 0.214 116 A C 2.107 179.659 177.584 -0.052 0.000 1.187 116 A CA 1.149 53.166 52.037 -0.033 0.000 0.614 116 A CB -0.739 18.214 19.000 -0.079 0.000 0.826 116 A HN 0.540 nan 8.150 nan 0.000 0.442 117 H N -0.209 118.910 119.070 0.083 0.000 2.357 117 H HA -0.108 4.448 4.556 0.000 0.000 0.301 117 H C 1.518 176.931 175.328 0.143 0.000 1.082 117 H CA 1.781 57.897 56.048 0.112 0.000 1.342 117 H CB -0.158 29.650 29.762 0.075 0.000 1.389 117 H HN 0.426 nan 8.280 nan 0.000 0.511 118 D N 0.122 120.640 120.400 0.196 0.000 2.144 118 D HA -0.088 4.552 4.640 0.000 0.000 0.199 118 D C 2.252 178.636 176.300 0.140 0.000 0.984 118 D CA 0.765 54.854 54.000 0.149 0.000 0.834 118 D CB -0.173 40.682 40.800 0.093 0.000 0.955 118 D HN 0.120 nan 8.370 nan 0.000 0.465 119 S N -0.532 115.220 115.700 0.086 0.000 2.399 119 S HA -0.165 4.305 4.470 0.000 0.000 0.231 119 S C 1.727 176.411 174.600 0.140 0.000 1.022 119 S CA 0.512 58.748 58.200 0.060 0.000 0.983 119 S CB -0.216 62.964 63.200 -0.033 0.000 0.803 119 S HN 0.375 nan 8.310 nan 0.000 0.480 120 Y N 2.164 122.502 120.300 0.064 0.000 2.184 120 Y HA 0.027 4.577 4.550 0.000 0.000 0.290 120 Y C 2.388 178.348 175.900 0.100 0.000 1.129 120 Y CA 0.882 59.023 58.100 0.068 0.000 1.144 120 Y CB -0.811 37.649 38.460 0.001 0.000 0.995 120 Y HN 0.196 nan 8.280 nan 0.000 0.513 121 A N 0.601 123.509 122.820 0.146 0.000 1.859 121 A HA -0.296 4.024 4.320 0.000 0.000 0.217 121 A C 2.203 179.788 177.584 0.002 0.000 1.198 121 A CA 1.933 54.020 52.037 0.082 0.000 0.629 121 A CB -1.783 17.313 19.000 0.160 0.000 0.830 121 A HN 0.687 nan 8.150 nan 0.000 0.446 122 F N 0.571 120.490 119.950 -0.052 0.000 2.087 122 F HA -0.248 4.279 4.527 0.000 0.000 0.299 122 F C 1.919 177.648 175.800 -0.119 0.000 1.100 122 F CA 2.166 60.131 58.000 -0.057 0.000 1.226 122 F CB -0.370 38.597 39.000 -0.056 0.000 0.983 122 F HN 0.168 nan 8.300 nan 0.000 0.479 123 L N -0.168 120.970 121.223 -0.142 0.000 2.083 123 L HA -0.185 4.155 4.340 0.000 0.000 0.209 123 L C 2.780 179.519 176.870 -0.217 0.000 1.083 123 L CA 1.136 55.799 54.840 -0.294 0.000 0.752 123 L CB -1.044 40.900 42.059 -0.192 0.000 0.899 123 L HN 0.325 nan 8.230 nan 0.000 0.433 124 A N -0.295 122.339 122.820 -0.310 0.000 2.014 124 A HA -0.153 4.168 4.320 0.000 0.000 0.218 124 A C 2.258 179.788 177.584 -0.090 0.000 1.163 124 A CA 1.248 53.176 52.037 -0.181 0.000 0.652 124 A CB -0.166 18.661 19.000 -0.288 0.000 0.808 124 A HN 0.319 nan 8.150 nan 0.000 0.449 125 K N -2.273 118.032 120.400 -0.158 0.000 2.262 125 K HA -0.078 4.242 4.320 0.000 0.000 0.200 125 K C 1.702 178.168 176.600 -0.224 0.000 1.049 125 K CA 0.762 56.963 56.287 -0.144 0.000 0.979 125 K CB -0.160 32.269 32.500 -0.119 0.000 0.773 125 K HN 0.657 nan 8.250 nan 0.000 0.474 126 W N 1.034 121.960 121.300 -0.624 0.000 2.342 126 W HA -0.165 4.496 4.660 0.000 0.000 0.297 126 W C 1.320 177.506 176.519 -0.555 0.000 1.213 126 W CA 1.394 58.257 57.345 -0.803 0.000 1.251 126 W CB -0.124 28.495 29.460 -1.401 0.000 1.136 126 W HN -0.089 nan 8.180 nan 0.000 0.526 127 F N 0.871 120.709 119.950 -0.187 0.000 2.407 127 F HA -0.128 4.399 4.527 0.000 0.000 0.299 127 F C 2.324 177.961 175.800 -0.272 0.000 1.097 127 F CA 1.362 59.221 58.000 -0.235 0.000 1.422 127 F CB -0.564 38.314 39.000 -0.204 0.000 1.067 127 F HN -0.133 nan 8.300 nan 0.000 0.539 128 E N -0.130 120.024 120.200 -0.077 0.000 2.112 128 E HA -0.132 4.218 4.350 0.000 0.000 0.190 128 E C 2.254 178.743 176.600 -0.186 0.000 0.979 128 E CA 0.521 56.859 56.400 -0.102 0.000 0.814 128 E CB -0.409 29.245 29.700 -0.076 0.000 0.762 128 E HN 0.391 nan 8.360 nan 0.000 0.460 129 R N -0.127 120.199 120.500 -0.289 0.000 2.115 129 R HA -0.046 4.294 4.340 0.000 0.000 0.230 129 R C 0.210 176.089 176.300 -0.701 0.000 1.111 129 R CA 0.801 56.665 56.100 -0.394 0.000 0.976 129 R CB 0.056 30.148 30.300 -0.347 0.000 0.870 129 R HN -0.047 nan 8.270 nan 0.000 0.445 130 F N 1.204 120.649 119.950 -0.842 0.000 2.449 130 F HA 0.392 4.919 4.527 0.000 0.000 0.329 130 F C -1.747 173.703 175.800 -0.583 0.000 1.245 130 F CA -2.654 54.769 58.000 -0.962 0.000 1.193 130 F CB 1.937 39.929 39.000 -1.680 0.000 1.425 130 F HN -0.012 nan 8.300 nan 0.000 0.544 131 P HA -0.198 nan 4.420 nan 0.000 0.221 131 P C 1.412 178.727 177.300 0.025 0.000 1.150 131 P CA 1.490 64.569 63.100 -0.035 0.000 0.800 131 P CB -0.194 31.501 31.700 -0.009 0.000 0.787 132 H N -2.586 116.433 119.070 -0.086 0.000 2.561 132 H HA -0.033 4.523 4.556 0.000 0.000 0.278 132 H C 0.979 176.220 175.328 -0.145 0.000 1.014 132 H CA 0.579 56.565 56.048 -0.104 0.000 1.211 132 H CB -1.314 28.346 29.762 -0.170 0.000 1.365 132 H HN 0.192 nan 8.280 nan 0.000 0.594 133 Y N 1.559 121.723 120.300 -0.226 0.000 2.500 133 Y HA 0.142 4.692 4.550 0.000 0.000 0.270 133 Y C 1.297 177.275 175.900 0.130 0.000 1.134 133 Y CA -0.263 57.830 58.100 -0.012 0.000 1.293 133 Y CB 0.398 38.851 38.460 -0.011 0.000 1.063 133 Y HN 0.039 nan 8.280 nan 0.000 0.534 138 R N 2.830 123.437 120.500 0.177 0.000 2.623 138 R HA 0.144 4.484 4.340 0.000 0.000 0.271 138 R C -0.572 175.849 176.300 0.203 0.000 1.043 138 R CA 0.168 56.396 56.100 0.214 0.000 1.083 138 R CB 0.064 30.558 30.300 0.323 0.000 0.974 138 R HN -0.036 nan 8.270 nan 0.000 0.436 139 D N 3.023 123.526 120.400 0.170 0.000 2.487 139 D HA 0.002 4.643 4.640 0.000 0.000 0.243 139 D C -0.728 175.656 176.300 0.140 0.000 1.154 139 D CA 0.677 54.727 54.000 0.085 0.000 0.876 139 D CB 0.074 40.940 40.800 0.110 0.000 1.161 139 D HN 0.254 nan 8.370 nan 0.000 0.478 140 F N 3.374 123.208 119.950 -0.193 0.000 2.532 140 F HA 0.494 5.021 4.527 0.000 0.000 0.321 140 F C -1.524 174.065 175.800 -0.352 0.000 1.089 140 F CA -0.811 57.120 58.000 -0.114 0.000 0.926 140 F CB 0.988 40.014 39.000 0.044 0.000 1.168 140 F HN 0.192 nan 8.300 nan 0.000 0.459 141 Y N 5.181 125.117 120.300 -0.607 0.000 2.512 141 Y HA 0.665 5.215 4.550 0.000 0.000 0.348 141 Y C -0.708 174.796 175.900 -0.659 0.000 0.990 141 Y CA -1.037 56.778 58.100 -0.475 0.000 1.033 141 Y CB 2.014 40.364 38.460 -0.182 0.000 1.259 141 Y HN 0.392 nan 8.280 nan 0.000 0.461 142 I N 2.225 122.672 120.570 -0.206 0.000 2.474 142 I HA 0.848 5.018 4.170 0.000 0.000 0.294 142 I C -0.540 175.575 176.117 -0.003 0.000 1.005 142 I CA -0.803 60.383 61.300 -0.190 0.000 1.113 142 I CB 1.864 39.751 38.000 -0.189 0.000 1.289 142 I HN 0.696 nan 8.210 nan 0.000 0.436 143 A N 3.774 126.571 122.820 -0.040 0.000 2.556 143 A HA 1.019 5.339 4.320 0.000 0.000 0.294 143 A C -0.534 176.737 177.584 -0.522 0.000 1.091 143 A CA -0.412 51.597 52.037 -0.046 0.000 0.704 143 A CB 2.034 21.214 19.000 0.301 0.000 1.300 143 A HN 0.934 nan 8.150 nan 0.000 0.406 144 G N -0.541 107.820 108.800 -0.733 0.000 2.441 144 G HA2 0.534 4.494 3.960 0.000 0.000 0.294 144 G HA3 0.534 4.494 3.960 0.000 0.000 0.294 144 G C -1.780 172.726 174.900 -0.656 0.000 1.393 144 G CA -0.413 43.972 45.100 -1.192 0.000 0.796 144 G HN 0.789 nan 8.290 nan 0.000 0.494 145 E N -0.576 119.340 120.200 -0.473 0.000 2.312 145 E HA 0.571 4.921 4.350 0.000 0.000 0.267 145 E C 0.918 177.427 176.600 -0.151 0.000 0.894 145 E CA 0.170 56.479 56.400 -0.152 0.000 0.773 145 E CB 2.129 31.846 29.700 0.028 0.000 1.241 145 E HN 1.313 nan 8.360 nan 0.000 0.432 146 S N 1.373 117.004 115.700 -0.116 0.000 4.137 146 S HA -0.436 4.034 4.470 0.000 0.000 0.550 146 S C 1.188 175.649 174.600 -0.231 0.000 1.887 146 S CA 1.538 59.661 58.200 -0.130 0.000 4.230 146 S CB -1.316 61.858 63.200 -0.044 0.000 0.378 146 S HN 0.767 nan 8.310 nan 0.000 0.490 147 Y N 3.234 123.339 120.300 -0.326 0.000 2.384 147 Y HA 0.181 4.731 4.550 0.000 0.000 0.289 147 Y C 2.713 178.179 175.900 -0.724 0.000 1.152 147 Y CA 1.365 59.153 58.100 -0.520 0.000 1.258 147 Y CB -0.978 37.177 38.460 -0.509 0.000 0.979 147 Y HN 0.749 nan 8.280 nan 0.000 0.549 148 A N -0.442 122.057 122.820 -0.535 0.000 2.259 148 A HA -0.009 4.311 4.320 0.000 0.000 0.212 148 A C 2.379 179.735 177.584 -0.379 0.000 1.178 148 A CA 1.071 52.863 52.037 -0.409 0.000 0.734 148 A CB -1.410 17.481 19.000 -0.182 0.000 0.774 148 A HN 0.542 nan 8.150 nan 0.000 0.481 149 G N -1.543 107.002 108.800 -0.426 0.000 2.448 149 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 149 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 149 G C 1.413 176.150 174.900 -0.271 0.000 1.135 149 G CA 0.929 45.848 45.100 -0.300 0.000 0.784 149 G HN 0.772 nan 8.290 nan 0.000 0.543 150 H N -1.233 117.417 119.070 -0.700 0.000 2.294 150 H HA -0.015 4.541 4.556 0.000 0.000 0.306 150 H C 2.461 177.570 175.328 -0.365 0.000 1.065 150 H CA 1.019 56.697 56.048 -0.617 0.000 1.343 150 H CB 0.106 29.274 29.762 -0.989 0.000 1.396 150 H HN 0.274 nan 8.280 nan 0.000 0.506 151 Y N 0.869 121.033 120.300 -0.228 0.000 2.081 151 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 151 Y C 2.760 178.513 175.900 -0.245 0.000 1.163 151 Y CA 0.691 58.682 58.100 -0.182 0.000 1.135 151 Y CB -1.147 37.223 38.460 -0.150 0.000 0.970 151 Y HN -0.029 nan 8.280 nan 0.000 0.498 152 V N 0.879 120.713 119.914 -0.134 0.000 2.255 152 V HA -0.235 3.885 4.120 0.000 0.000 0.247 152 V C -0.335 175.439 176.094 -0.534 0.000 1.051 152 V CA 2.455 64.571 62.300 -0.306 0.000 1.018 152 V CB -1.804 29.833 31.823 -0.311 0.000 0.641 152 V HN 0.286 nan 8.190 nan 0.000 0.445 153 P HA -0.042 nan 4.420 nan 0.000 0.224 153 P C 1.477 178.552 177.300 -0.375 0.000 1.157 153 P CA 1.029 63.680 63.100 -0.747 0.000 0.799 153 P CB 0.087 31.406 31.700 -0.635 0.000 0.809 154 E N -0.417 119.627 120.200 -0.260 0.000 2.072 154 E HA -0.141 4.209 4.350 0.000 0.000 0.191 154 E C 1.890 178.412 176.600 -0.131 0.000 0.985 154 E CA 0.702 57.004 56.400 -0.163 0.000 0.801 154 E CB -0.637 29.001 29.700 -0.103 0.000 0.750 154 E HN 0.081 nan 8.360 nan 0.000 0.452 155 L N 0.688 121.841 121.223 -0.116 0.000 2.056 155 L HA -0.112 4.228 4.340 0.000 0.000 0.207 155 L C 2.107 178.962 176.870 -0.026 0.000 1.078 155 L CA 1.620 56.427 54.840 -0.055 0.000 0.749 155 L CB -0.319 41.726 42.059 -0.023 0.000 0.901 155 L HN -0.077 nan 8.230 nan 0.000 0.433 156 S N -0.694 114.942 115.700 -0.106 0.000 2.383 156 S HA -0.282 4.188 4.470 0.000 0.000 0.229 156 S C 1.853 176.469 174.600 0.027 0.000 1.030 156 S CA 1.513 59.694 58.200 -0.033 0.000 1.002 156 S CB -0.375 62.750 63.200 -0.124 0.000 0.829 156 S HN 0.613 nan 8.310 nan 0.000 0.467 157 Q N 0.271 120.047 119.800 -0.041 0.000 2.061 157 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 157 Q C 2.089 178.102 176.000 0.022 0.000 0.984 157 Q CA 1.256 57.059 55.803 -0.000 0.000 0.846 157 Q CB -0.182 28.528 28.738 -0.045 0.000 0.902 157 Q HN 0.347 nan 8.270 nan 0.000 0.421 158 L N -0.216 120.975 121.223 -0.053 0.000 1.976 158 L HA -0.198 4.142 4.340 0.000 0.000 0.209 158 L C 2.434 179.232 176.870 -0.119 0.000 1.071 158 L CA 1.377 56.124 54.840 -0.155 0.000 0.746 158 L CB -0.922 40.999 42.059 -0.230 0.000 0.890 158 L HN 0.104 nan 8.230 nan 0.000 0.432 159 V N -0.515 119.449 119.914 0.082 0.000 2.278 159 V HA -0.423 3.697 4.120 0.000 0.000 0.251 159 V C 2.568 178.762 176.094 0.167 0.000 1.062 159 V CA 2.301 64.747 62.300 0.243 0.000 1.038 159 V CB -0.917 31.110 31.823 0.340 0.000 0.646 159 V HN 0.639 nan 8.190 nan 0.000 0.447 160 H N 0.084 119.181 119.070 0.044 0.000 2.353 160 H HA -0.134 4.422 4.556 0.000 0.000 0.300 160 H C 2.577 177.901 175.328 -0.007 0.000 1.090 160 H CA 1.932 57.996 56.048 0.026 0.000 1.327 160 H CB 0.202 29.979 29.762 0.024 0.000 1.383 160 H HN 0.289 nan 8.280 nan 0.000 0.508 161 R N -0.116 120.325 120.500 -0.099 0.000 2.193 161 R HA -0.008 4.332 4.340 0.000 0.000 0.213 161 R C 2.594 178.792 176.300 -0.169 0.000 1.055 161 R CA 0.797 56.793 56.100 -0.173 0.000 0.995 161 R CB 0.211 30.470 30.300 -0.068 0.000 0.893 161 R HN 0.165 nan 8.270 nan 0.000 0.459 162 S N 0.533 116.135 115.700 -0.164 0.000 2.402 162 S HA -0.074 4.396 4.470 0.000 0.000 0.229 162 S C 0.681 175.234 174.600 -0.077 0.000 1.021 162 S CA 0.822 58.932 58.200 -0.151 0.000 0.974 162 S CB 0.051 63.123 63.200 -0.215 0.000 0.800 162 S HN 0.275 nan 8.310 nan 0.000 0.484 163 K N 0.510 120.857 120.400 -0.089 0.000 3.193 163 K HA -0.185 4.135 4.320 0.000 0.000 0.294 163 K C -0.324 176.262 176.600 -0.023 0.000 1.185 163 K CA 0.383 56.627 56.287 -0.071 0.000 0.866 163 K CB -1.458 30.990 32.500 -0.087 0.000 1.227 163 K HN 0.340 nan 8.250 nan 0.000 0.467 164 N N 1.321 120.030 118.700 0.014 0.000 2.411 164 N HA -0.025 4.715 4.740 0.000 0.000 0.265 164 N C -1.448 174.026 175.510 -0.060 0.000 1.266 164 N CA -1.258 51.792 53.050 -0.001 0.000 0.889 164 N CB 0.942 39.459 38.487 0.049 0.000 1.069 164 N HN -0.019 nan 8.380 nan 0.000 0.476 165 P HA -0.040 nan 4.420 nan 0.000 0.236 165 P C 1.120 178.357 177.300 -0.104 0.000 1.177 165 P CA 0.465 63.549 63.100 -0.027 0.000 0.773 165 P CB 0.120 31.842 31.700 0.038 0.000 0.878 166 V N -3.770 115.939 119.914 -0.341 0.000 3.406 166 V HA 0.197 4.317 4.120 0.000 0.000 0.263 166 V C 0.943 176.562 176.094 -0.790 0.000 1.172 166 V CA 0.323 62.173 62.300 -0.750 0.000 1.140 166 V CB -0.957 30.348 31.823 -0.862 0.000 0.784 166 V HN -0.132 nan 8.190 nan 0.000 0.467 167 I N 2.876 123.117 120.570 -0.549 0.000 2.287 167 I HA 0.338 4.508 4.170 0.000 0.000 0.290 167 I C 0.196 176.231 176.117 -0.136 0.000 1.069 167 I CA -0.108 60.907 61.300 -0.474 0.000 1.237 167 I CB 0.591 38.390 38.000 -0.335 0.000 1.418 167 I HN 0.077 nan 8.210 nan 0.000 0.481 168 N N 6.982 125.648 118.700 -0.057 0.000 3.298 168 N HA 0.121 4.862 4.740 0.000 0.000 0.292 168 N C -0.588 174.968 175.510 0.076 0.000 1.271 168 N CA -0.524 52.550 53.050 0.039 0.000 1.184 168 N CB 0.153 38.673 38.487 0.054 0.000 1.452 168 N HN 0.471 nan 8.380 nan 0.000 0.534 169 L N 2.085 123.384 121.223 0.126 0.000 2.562 169 L HA 0.126 4.466 4.340 0.000 0.000 0.271 169 L C 0.902 177.733 176.870 -0.065 0.000 1.167 169 L CA 0.529 55.426 54.840 0.096 0.000 0.917 169 L CB 0.511 42.685 42.059 0.192 0.000 1.187 169 L HN 0.187 nan 8.230 nan 0.000 0.482 170 K N 4.026 124.238 120.400 -0.313 0.000 2.354 170 K HA 0.524 4.844 4.320 0.000 0.000 0.194 170 K C 0.652 177.157 176.600 -0.158 0.000 1.045 170 K CA 0.593 56.706 56.287 -0.291 0.000 1.026 170 K CB 0.668 32.874 32.500 -0.491 0.000 0.866 170 K HN 0.783 nan 8.250 nan 0.000 0.530 171 G N 1.072 109.791 108.800 -0.135 0.000 2.333 171 G HA2 0.356 4.316 3.960 0.000 0.000 0.288 171 G HA3 0.356 4.316 3.960 0.000 0.000 0.288 171 G C -1.888 173.110 174.900 0.165 0.000 1.286 171 G CA -0.779 44.339 45.100 0.029 0.000 0.865 171 G HN 0.075 nan 8.290 nan 0.000 0.506 172 F N -1.786 118.193 119.950 0.049 0.000 2.686 172 F HA 0.912 5.439 4.527 0.000 0.000 0.311 172 F C -0.794 175.004 175.800 -0.004 0.000 1.128 172 F CA -1.473 56.528 58.000 0.001 0.000 0.946 172 F CB 2.094 41.057 39.000 -0.061 0.000 1.336 172 F HN 0.800 nan 8.300 nan 0.000 0.457 173 M N 3.235 122.993 119.600 0.264 0.000 2.378 173 M HA 0.782 5.262 4.480 0.000 0.000 0.289 173 M C -2.495 173.910 176.300 0.176 0.000 1.136 173 M CA -0.550 54.839 55.300 0.149 0.000 0.917 173 M CB 2.268 34.917 32.600 0.080 0.000 1.669 173 M HN 0.622 nan 8.290 nan 0.000 0.461 174 V N 3.390 123.386 119.914 0.136 0.000 2.588 174 V HA 0.849 4.969 4.120 0.000 0.000 0.304 174 V C 0.106 176.225 176.094 0.041 0.000 1.042 174 V CA -0.503 61.830 62.300 0.055 0.000 0.877 174 V CB 1.984 33.839 31.823 0.053 0.000 0.996 174 V HN 0.984 nan 8.190 nan 0.000 0.425 175 G N 2.110 110.929 108.800 0.031 0.000 2.416 175 G HA2 0.514 4.474 3.960 0.000 0.000 0.324 175 G HA3 0.514 4.474 3.960 0.000 0.000 0.324 175 G C -0.110 174.791 174.900 0.001 0.000 1.194 175 G CA -0.672 44.465 45.100 0.062 0.000 0.922 175 G HN 0.835 nan 8.290 nan 0.000 0.467 176 N N -0.378 118.310 118.700 -0.022 0.000 2.686 176 N HA -0.137 4.603 4.740 0.000 0.000 0.261 176 N C 0.528 175.968 175.510 -0.116 0.000 1.001 176 N CA 1.377 54.386 53.050 -0.068 0.000 0.764 176 N CB -0.580 37.887 38.487 -0.033 0.000 0.898 176 N HN 0.942 nan 8.380 nan 0.000 0.544 177 G N -1.007 107.705 108.800 -0.147 0.000 2.600 177 G HA2 0.707 4.667 3.960 0.000 0.000 0.303 177 G HA3 0.707 4.667 3.960 0.000 0.000 0.303 177 G C -0.271 174.464 174.900 -0.275 0.000 1.253 177 G CA -0.973 44.001 45.100 -0.210 0.000 0.974 177 G HN 0.198 nan 8.290 nan 0.000 0.483 178 L N 0.664 121.669 121.223 -0.363 0.000 2.455 178 L HA 0.223 4.563 4.340 0.000 0.000 0.272 178 L C 0.634 177.354 176.870 -0.251 0.000 1.174 178 L CA 0.107 54.686 54.840 -0.435 0.000 0.869 178 L CB 0.698 42.404 42.059 -0.587 0.000 1.130 178 L HN 0.509 nan 8.230 nan 0.000 0.474 179 I N 0.373 120.803 120.570 -0.233 0.000 3.650 179 I HA 0.170 4.340 4.170 0.000 0.000 0.261 179 I C 0.255 176.318 176.117 -0.090 0.000 1.154 179 I CA 0.263 61.480 61.300 -0.138 0.000 1.418 179 I CB 0.683 38.612 38.000 -0.119 0.000 1.539 179 I HN 0.592 nan 8.210 nan 0.000 0.449 180 D N 0.614 120.964 120.400 -0.085 0.000 2.763 180 D HA 0.083 4.723 4.640 0.000 0.000 0.235 180 D C -0.439 175.847 176.300 -0.025 0.000 1.334 180 D CA -0.209 53.798 54.000 0.012 0.000 0.950 180 D CB 1.916 42.806 40.800 0.151 0.000 1.433 180 D HN -0.036 nan 8.370 nan 0.000 0.580 181 D N 1.984 122.386 120.400 0.004 0.000 2.126 181 D HA -0.237 4.403 4.640 0.000 0.000 0.190 181 D C 1.453 177.824 176.300 0.118 0.000 1.001 181 D CA 1.377 55.397 54.000 0.033 0.000 0.841 181 D CB -0.198 40.699 40.800 0.161 0.000 0.949 181 D HN 0.563 nan 8.370 nan 0.000 0.446 182 Y N 1.000 121.321 120.300 0.035 0.000 2.070 182 Y HA -0.240 4.310 4.550 0.000 0.000 0.280 182 Y C 2.459 178.298 175.900 -0.103 0.000 1.148 182 Y CA 2.004 60.086 58.100 -0.030 0.000 1.125 182 Y CB -0.788 37.546 38.460 -0.210 0.000 0.975 182 Y HN 0.165 nan 8.280 nan 0.000 0.492 183 H N -0.642 118.379 119.070 -0.082 0.000 2.421 183 H HA -0.134 4.422 4.556 0.000 0.000 0.298 183 H C 1.760 176.957 175.328 -0.220 0.000 1.087 183 H CA 1.477 57.416 56.048 -0.182 0.000 1.330 183 H CB -0.034 29.707 29.762 -0.034 0.000 1.388 183 H HN 0.362 nan 8.280 nan 0.000 0.526 184 D N -0.295 120.037 120.400 -0.113 0.000 2.144 184 D HA -0.142 4.498 4.640 0.000 0.000 0.200 184 D C 1.590 177.776 176.300 -0.190 0.000 0.978 184 D CA 0.953 54.808 54.000 -0.242 0.000 0.833 184 D CB -0.246 40.207 40.800 -0.578 0.000 0.961 184 D HN 0.368 nan 8.370 nan 0.000 0.470 185 Y N 1.088 121.285 120.300 -0.171 0.000 2.163 185 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 185 Y C 2.556 177.975 175.900 -0.801 0.000 1.136 185 Y CA 0.226 58.004 58.100 -0.537 0.000 1.147 185 Y CB -0.768 37.497 38.460 -0.325 0.000 0.987 185 Y HN -0.194 nan 8.280 nan 0.000 0.509 186 V N -0.631 119.081 119.914 -0.336 0.000 2.332 186 V HA -0.294 3.826 4.120 0.000 0.000 0.248 186 V C 2.490 178.498 176.094 -0.143 0.000 1.055 186 V CA 2.093 64.252 62.300 -0.235 0.000 1.038 186 V CB -1.411 30.222 31.823 -0.317 0.000 0.651 186 V HN 0.552 nan 8.190 nan 0.000 0.450 187 G N -1.107 107.597 108.800 -0.160 0.000 2.421 187 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 187 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 187 G C 1.670 176.484 174.900 -0.142 0.000 1.143 187 G CA 1.303 46.351 45.100 -0.087 0.000 0.784 187 G HN 0.466 nan 8.290 nan 0.000 0.541 188 T N 1.571 115.898 114.554 -0.379 0.000 2.674 188 T HA -0.112 4.238 4.350 0.000 0.000 0.265 188 T C 2.047 176.370 174.700 -0.628 0.000 1.039 188 T CA 1.315 63.059 62.100 -0.594 0.000 1.150 188 T CB -0.352 68.007 68.868 -0.848 0.000 0.864 188 T HN 0.191 nan 8.240 nan 0.000 0.427 189 F N 1.543 121.274 119.950 -0.364 0.000 2.126 189 F HA -0.009 4.518 4.527 0.000 0.000 0.299 189 F C 2.503 178.344 175.800 0.069 0.000 1.096 189 F CA 0.513 58.440 58.000 -0.121 0.000 1.255 189 F CB -1.106 37.990 39.000 0.160 0.000 0.997 189 F HN 0.274 nan 8.300 nan 0.000 0.479 190 E N -0.166 120.219 120.200 0.308 0.000 2.051 190 E HA -0.273 4.077 4.350 0.000 0.000 0.192 190 E C 2.274 179.036 176.600 0.270 0.000 0.991 190 E CA 1.303 57.858 56.400 0.260 0.000 0.799 190 E CB -0.467 29.406 29.700 0.288 0.000 0.748 190 E HN 0.342 nan 8.360 nan 0.000 0.449 191 F N -0.047 119.988 119.950 0.142 0.000 2.171 191 F HA -0.207 4.320 4.527 0.000 0.000 0.300 191 F C 1.626 177.650 175.800 0.373 0.000 1.090 191 F CA 1.381 59.515 58.000 0.223 0.000 1.293 191 F CB -0.116 38.922 39.000 0.064 0.000 1.013 191 F HN 0.165 nan 8.300 nan 0.000 0.486 192 W N -0.677 120.787 121.300 0.274 0.000 2.379 192 W HA -0.154 4.506 4.660 0.000 0.000 0.307 192 W C 2.226 178.783 176.519 0.063 0.000 1.200 192 W CA 0.765 58.212 57.345 0.171 0.000 1.297 192 W CB -1.804 27.798 29.460 0.237 0.000 1.140 192 W HN 0.265 nan 8.180 nan 0.000 0.507 193 W N 1.699 123.008 121.300 0.015 0.000 2.342 193 W HA -0.181 4.479 4.660 0.000 0.000 0.297 193 W C 1.913 178.362 176.519 -0.118 0.000 1.213 193 W CA 1.853 59.072 57.345 -0.210 0.000 1.251 193 W CB -0.670 28.295 29.460 -0.826 0.000 1.136 193 W HN -0.226 nan 8.180 nan 0.000 0.526 194 N N -1.018 117.671 118.700 -0.018 0.000 2.512 194 N HA -0.119 4.621 4.740 0.000 0.000 0.183 194 N C 0.091 175.373 175.510 -0.381 0.000 1.073 194 N CA 1.015 53.954 53.050 -0.185 0.000 0.911 194 N CB -0.253 38.210 38.487 -0.041 0.000 0.964 194 N HN 0.330 nan 8.380 nan 0.000 0.447 195 H N -1.066 117.825 119.070 -0.298 0.000 2.592 195 H HA 0.265 4.821 4.556 0.000 0.000 0.279 195 H C 1.056 176.273 175.328 -0.185 0.000 1.089 195 H CA 0.241 56.141 56.048 -0.248 0.000 1.150 195 H CB 0.352 29.942 29.762 -0.287 0.000 1.575 195 H HN 0.119 nan 8.280 nan 0.000 0.547 196 G N 1.846 110.536 108.800 -0.183 0.000 2.225 196 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 196 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 196 G C 1.065 175.899 174.900 -0.109 0.000 1.024 196 G CA 0.836 45.820 45.100 -0.195 0.000 0.784 196 G HN 0.651 nan 8.290 nan 0.000 0.507 197 I N -2.457 118.071 120.570 -0.071 0.000 3.860 197 I HA 0.503 4.673 4.170 0.000 0.000 0.319 197 I C 0.641 176.715 176.117 -0.072 0.000 1.279 197 I CA 0.376 61.616 61.300 -0.101 0.000 1.220 197 I CB 0.127 38.010 38.000 -0.195 0.000 1.027 197 I HN 0.394 nan 8.210 nan 0.000 0.428 198 V N -1.126 118.810 119.914 0.036 0.000 3.114 198 V HA 0.647 4.767 4.120 0.000 0.000 0.308 198 V C 0.176 176.392 176.094 0.203 0.000 1.168 198 V CA -0.333 62.037 62.300 0.117 0.000 1.015 198 V CB 1.266 33.224 31.823 0.223 0.000 1.050 198 V HN 0.300 nan 8.190 nan 0.000 0.433 199 S N 0.397 116.217 115.700 0.200 0.000 2.600 199 S HA 0.249 4.719 4.470 0.000 0.000 0.265 199 S C 0.524 175.355 174.600 0.384 0.000 1.325 199 S CA 0.345 58.689 58.200 0.241 0.000 1.002 199 S CB 0.854 64.139 63.200 0.142 0.000 0.921 199 S HN 0.825 nan 8.310 nan 0.000 0.554 200 D N 0.915 121.547 120.400 0.386 0.000 2.117 200 D HA -0.086 4.554 4.640 0.000 0.000 0.197 200 D C 1.367 177.749 176.300 0.136 0.000 0.987 200 D CA 1.390 55.574 54.000 0.306 0.000 0.829 200 D CB -0.450 40.502 40.800 0.254 0.000 0.961 200 D HN 0.609 nan 8.370 nan 0.000 0.460 201 D N 0.000 120.464 120.400 0.105 0.000 2.117 201 D HA -0.090 4.550 4.640 0.000 0.000 0.197 201 D C 1.980 178.297 176.300 0.027 0.000 0.987 201 D CA 1.115 55.138 54.000 0.038 0.000 0.829 201 D CB -0.520 40.296 40.800 0.026 0.000 0.961 201 D HN 0.147 nan 8.370 nan 0.000 0.460 202 T N 0.403 115.004 114.554 0.078 0.000 2.788 202 T HA -0.197 4.153 4.350 0.000 0.000 0.268 202 T C 1.746 176.490 174.700 0.073 0.000 1.044 202 T CA 0.728 62.867 62.100 0.065 0.000 1.139 202 T CB -0.372 68.551 68.868 0.091 0.000 0.867 202 T HN 0.152 nan 8.240 nan 0.000 0.454 203 Y N 2.412 122.702 120.300 -0.017 0.000 2.165 203 Y HA -0.076 4.474 4.550 0.000 0.000 0.286 203 Y C 2.520 178.310 175.900 -0.183 0.000 1.155 203 Y CA 1.144 59.200 58.100 -0.073 0.000 1.164 203 Y CB -0.447 37.954 38.460 -0.099 0.000 0.978 203 Y HN 0.026 nan 8.280 nan 0.000 0.513 204 R N 0.471 120.811 120.500 -0.268 0.000 2.075 204 R HA -0.147 4.193 4.340 0.000 0.000 0.226 204 R C 2.506 178.663 176.300 -0.237 0.000 1.114 204 R CA 1.406 57.303 56.100 -0.338 0.000 0.972 204 R CB -0.325 29.831 30.300 -0.240 0.000 0.869 204 R HN 0.379 nan 8.270 nan 0.000 0.437 205 R N 0.707 121.109 120.500 -0.164 0.000 2.096 205 R HA -0.079 4.261 4.340 0.000 0.000 0.235 205 R C 2.228 178.394 176.300 -0.224 0.000 1.127 205 R CA 1.503 57.513 56.100 -0.150 0.000 0.968 205 R CB -0.574 29.669 30.300 -0.095 0.000 0.861 205 R HN 0.278 nan 8.270 nan 0.000 0.440 206 L N 0.519 121.542 121.223 -0.333 0.000 2.046 206 L HA -0.124 4.216 4.340 0.000 0.000 0.208 206 L C 2.560 179.080 176.870 -0.584 0.000 1.077 206 L CA 1.608 56.068 54.840 -0.633 0.000 0.747 206 L CB -0.377 40.952 42.059 -1.217 0.000 0.896 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 K N -0.136 120.019 120.400 -0.407 0.000 2.097 207 K HA -0.174 4.146 4.320 0.000 0.000 0.205 207 K C 1.979 178.493 176.600 -0.144 0.000 1.050 207 K CA 1.328 57.506 56.287 -0.182 0.000 0.938 207 K CB -0.035 32.336 32.500 -0.215 0.000 0.718 207 K HN 0.389 nan 8.250 nan 0.000 0.442 208 E N 0.049 120.152 120.200 -0.162 0.000 2.158 208 E HA -0.084 4.266 4.350 0.000 0.000 0.191 208 E C 1.850 178.402 176.600 -0.080 0.000 0.982 208 E CA 0.680 57.018 56.400 -0.103 0.000 0.823 208 E CB 0.116 29.755 29.700 -0.101 0.000 0.766 208 E HN 0.273 nan 8.360 nan 0.000 0.468 209 A N 0.064 122.810 122.820 -0.123 0.000 1.935 209 A HA -0.082 4.239 4.320 0.000 0.000 0.214 209 A C 2.050 179.565 177.584 -0.115 0.000 1.178 209 A CA 0.703 52.678 52.037 -0.102 0.000 0.640 209 A CB -0.049 18.878 19.000 -0.121 0.000 0.825 209 A HN 0.342 nan 8.150 nan 0.000 0.447 210 c N -0.549 117.933 118.600 -0.198 0.000 3.038 210 c HA 0.367 4.937 4.570 0.000 0.000 0.279 210 c C 1.998 175.902 174.090 -0.310 0.000 1.276 210 c CA -0.392 55.734 56.329 -0.339 0.000 1.697 210 c CB -1.189 40.929 42.510 -0.653 0.000 2.032 210 c HN 0.553 nan 8.230 nan 0.000 0.636 211 L N 0.216 121.360 121.223 -0.132 0.000 2.456 211 L HA -0.088 4.252 4.340 0.000 0.000 0.224 211 L C 2.133 178.999 176.870 -0.007 0.000 1.148 211 L CA 1.143 55.952 54.840 -0.052 0.000 0.825 211 L CB -0.592 41.458 42.059 -0.015 0.000 0.937 211 L HN 0.525 nan 8.230 nan 0.000 0.450 212 H N -0.957 118.174 119.070 0.101 0.000 2.586 212 H HA 0.199 4.755 4.556 0.000 0.000 0.273 212 H C 0.004 175.415 175.328 0.138 0.000 0.997 212 H CA -0.151 55.964 56.048 0.112 0.000 1.177 212 H CB 0.327 30.121 29.762 0.054 0.000 1.471 212 H HN 0.241 nan 8.280 nan 0.000 0.538 213 D N -0.007 120.544 120.400 0.251 0.000 2.388 213 D HA 0.082 4.722 4.640 0.000 0.000 0.254 213 D C 0.560 177.128 176.300 0.445 0.000 1.111 213 D CA -0.215 53.959 54.000 0.289 0.000 0.993 213 D CB 1.485 42.394 40.800 0.181 0.000 1.118 213 D HN 0.092 nan 8.370 nan 0.000 0.502 214 S N -0.207 115.713 115.700 0.367 0.000 2.632 214 S HA 0.196 4.666 4.470 0.000 0.000 0.271 214 S C 0.844 175.634 174.600 0.316 0.000 1.260 214 S CA -0.473 57.916 58.200 0.315 0.000 1.010 214 S CB 0.510 63.852 63.200 0.236 0.000 0.965 214 S HN 0.304 nan 8.310 nan 0.000 0.534 215 F N 1.461 121.356 119.950 -0.092 0.000 2.186 215 F HA 0.140 4.667 4.527 0.000 0.000 0.299 215 F C 1.929 177.682 175.800 -0.078 0.000 1.090 215 F CA 0.876 58.730 58.000 -0.243 0.000 1.307 215 F CB -0.100 38.679 39.000 -0.368 0.000 1.019 215 F HN 0.617 nan 8.300 nan 0.000 0.489 216 I N -1.264 119.322 120.570 0.025 0.000 2.716 216 I HA -0.139 4.031 4.170 0.000 0.000 0.259 216 I C -0.021 175.962 176.117 -0.223 0.000 1.172 216 I CA 1.163 62.341 61.300 -0.203 0.000 1.478 216 I CB -0.213 37.571 38.000 -0.359 0.000 1.104 216 I HN 0.093 nan 8.210 nan 0.000 0.439 217 H N 1.166 120.299 119.070 0.105 0.000 2.439 217 H HA 0.280 4.836 4.556 0.000 0.000 0.228 217 H C -2.348 173.043 175.328 0.106 0.000 1.423 217 H CA -1.759 54.343 56.048 0.090 0.000 1.386 217 H CB 0.391 30.206 29.762 0.088 0.000 1.641 217 H HN 0.137 nan 8.280 nan 0.000 0.508 218 P HA 0.008 nan 4.420 nan 0.000 0.272 218 P C 0.396 177.761 177.300 0.109 0.000 1.230 218 P CA -0.252 62.942 63.100 0.156 0.000 0.788 218 P CB 1.272 33.042 31.700 0.117 0.000 0.949 219 S N 1.089 116.834 115.700 0.076 0.000 2.634 219 S HA 0.285 4.755 4.470 0.000 0.000 0.261 219 S C -1.742 172.877 174.600 0.032 0.000 1.271 219 S CA -0.951 57.279 58.200 0.050 0.000 0.985 219 S CB -0.346 62.878 63.200 0.039 0.000 0.968 219 S HN 0.244 nan 8.310 nan 0.000 0.568 220 P HA 0.049 nan 4.420 nan 0.000 0.217 220 P C 1.543 178.845 177.300 0.003 0.000 1.151 220 P CA 1.667 64.776 63.100 0.014 0.000 0.828 220 P CB -0.317 31.389 31.700 0.010 0.000 0.788 221 A N -0.907 121.911 122.820 -0.003 0.000 1.902 221 A HA -0.257 4.063 4.320 0.000 0.000 0.217 221 A C 2.493 180.058 177.584 -0.031 0.000 1.181 221 A CA 1.879 53.905 52.037 -0.017 0.000 0.623 221 A CB -1.808 17.181 19.000 -0.018 0.000 0.818 221 A HN 0.284 nan 8.150 nan 0.000 0.443 222 c N -0.396 118.184 118.600 -0.033 0.000 2.446 222 c HA -0.099 4.471 4.570 0.000 0.000 0.277 222 c C 2.324 176.403 174.090 -0.017 0.000 1.275 222 c CA 1.408 57.704 56.329 -0.055 0.000 1.727 222 c CB -1.304 41.164 42.510 -0.070 0.000 2.010 222 c HN 0.637 nan 8.230 nan 0.000 0.486 223 D N 0.656 121.060 120.400 0.008 0.000 2.117 223 D HA -0.080 4.560 4.640 0.000 0.000 0.197 223 D C 2.393 178.701 176.300 0.013 0.000 0.987 223 D CA 1.663 55.676 54.000 0.022 0.000 0.829 223 D CB -0.591 40.226 40.800 0.028 0.000 0.961 223 D HN 0.606 nan 8.370 nan 0.000 0.460 224 A N 1.432 124.253 122.820 0.001 0.000 1.873 224 A HA -0.153 4.167 4.320 0.000 0.000 0.218 224 A C 2.384 179.963 177.584 -0.009 0.000 1.193 224 A CA 2.739 54.773 52.037 -0.004 0.000 0.629 224 A CB -0.941 18.053 19.000 -0.011 0.000 0.826 224 A HN 0.251 nan 8.150 nan 0.000 0.447 225 A N -1.449 121.355 122.820 -0.027 0.000 1.892 225 A HA -0.165 4.155 4.320 0.000 0.000 0.218 225 A C 2.329 179.909 177.584 -0.007 0.000 1.188 225 A CA 2.512 54.523 52.037 -0.043 0.000 0.631 225 A CB -1.439 17.498 19.000 -0.104 0.000 0.822 225 A HN 0.436 nan 8.150 nan 0.000 0.447 226 T N -0.245 114.321 114.554 0.020 0.000 2.833 226 T HA -0.104 4.246 4.350 0.000 0.000 0.269 226 T C 1.420 176.154 174.700 0.057 0.000 1.054 226 T CA 1.550 63.702 62.100 0.086 0.000 1.135 226 T CB -0.412 68.523 68.868 0.111 0.000 0.869 226 T HN 0.466 nan 8.240 nan 0.000 0.466 227 D N 0.533 120.950 120.400 0.029 0.000 2.144 227 D HA -0.024 4.616 4.640 0.000 0.000 0.200 227 D C 2.172 178.475 176.300 0.004 0.000 0.978 227 D CA 0.518 54.528 54.000 0.016 0.000 0.833 227 D CB -0.349 40.458 40.800 0.011 0.000 0.961 227 D HN 0.215 nan 8.370 nan 0.000 0.470 228 V N 1.200 121.117 119.914 0.005 0.000 2.358 228 V HA -0.209 3.911 4.120 0.000 0.000 0.246 228 V C 2.478 178.569 176.094 -0.005 0.000 1.047 228 V CA 1.731 64.031 62.300 0.000 0.000 1.035 228 V CB -0.730 31.095 31.823 0.003 0.000 0.658 228 V HN 0.176 nan 8.190 nan 0.000 0.452 229 A N -0.367 122.456 122.820 0.005 0.000 1.877 229 A HA -0.235 4.085 4.320 0.000 0.000 0.216 229 A C 2.405 179.928 177.584 -0.102 0.000 1.186 229 A CA 2.519 54.542 52.037 -0.023 0.000 0.620 229 A CB -1.079 17.958 19.000 0.062 0.000 0.822 229 A HN 0.474 nan 8.150 nan 0.000 0.443 230 T N 0.272 114.782 114.554 -0.074 0.000 2.699 230 T HA -0.095 4.255 4.350 0.000 0.000 0.268 230 T C 2.116 176.770 174.700 -0.076 0.000 1.036 230 T CA 1.734 63.780 62.100 -0.090 0.000 1.147 230 T CB -0.399 68.445 68.868 -0.040 0.000 0.862 230 T HN 0.607 nan 8.240 nan 0.000 0.446 231 A N 1.091 123.882 122.820 -0.048 0.000 2.014 231 A HA -0.038 4.282 4.320 0.000 0.000 0.218 231 A C 2.130 179.686 177.584 -0.046 0.000 1.163 231 A CA 1.248 53.262 52.037 -0.038 0.000 0.652 231 A CB -0.354 18.633 19.000 -0.021 0.000 0.808 231 A HN 0.554 nan 8.150 nan 0.000 0.449 232 E N -0.314 119.855 120.200 -0.052 0.000 2.208 232 E HA -0.172 4.178 4.350 0.000 0.000 0.193 232 E C 2.127 178.676 176.600 -0.084 0.000 0.988 232 E CA 1.034 57.404 56.400 -0.051 0.000 0.828 232 E CB -0.121 29.560 29.700 -0.032 0.000 0.763 232 E HN 0.744 nan 8.360 nan 0.000 0.478 233 Q N 0.059 119.780 119.800 -0.132 0.000 2.167 233 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 233 Q C 1.124 177.055 176.000 -0.116 0.000 0.970 233 Q CA 0.606 56.308 55.803 -0.169 0.000 0.855 233 Q CB 0.033 28.611 28.738 -0.267 0.000 0.911 233 Q HN 0.260 nan 8.270 nan 0.000 0.438 234 G N 1.823 110.571 108.800 -0.086 0.000 2.645 234 G HA2 -0.343 3.617 3.960 0.000 0.000 0.239 234 G HA3 -0.343 3.617 3.960 0.000 0.000 0.239 234 G C -0.526 174.340 174.900 -0.057 0.000 1.331 234 G CA -0.125 44.939 45.100 -0.060 0.000 0.890 234 G HN 0.434 nan 8.290 nan 0.000 0.572 235 N N 0.824 119.501 118.700 -0.040 0.000 3.034 235 N HA 0.365 5.105 4.740 0.000 0.000 0.265 235 N C 0.445 175.937 175.510 -0.031 0.000 1.166 235 N CA 0.131 53.164 53.050 -0.029 0.000 1.081 235 N CB -0.564 37.913 38.487 -0.017 0.000 1.378 235 N HN 0.719 nan 8.380 nan 0.000 0.520 236 I N -1.560 118.982 120.570 -0.046 0.000 2.957 236 I HA 0.471 4.641 4.170 0.000 0.000 0.310 236 I C -0.514 175.582 176.117 -0.034 0.000 1.063 236 I CA -1.115 60.153 61.300 -0.053 0.000 1.033 236 I CB 1.710 39.653 38.000 -0.096 0.000 1.230 236 I HN -0.067 nan 8.210 nan 0.000 0.447 237 D N 4.431 124.818 120.400 -0.022 0.000 2.441 237 D HA 0.237 4.877 4.640 0.000 0.000 0.221 237 D C 0.897 177.193 176.300 -0.007 0.000 1.156 237 D CA -0.372 53.648 54.000 0.033 0.000 0.896 237 D CB 0.950 41.785 40.800 0.058 0.000 1.028 237 D HN 0.518 nan 8.370 nan 0.000 0.509 238 M N 2.706 122.278 119.600 -0.047 0.000 2.346 238 M HA -0.196 4.284 4.480 0.000 0.000 0.263 238 M C 0.755 176.930 176.300 -0.207 0.000 1.064 238 M CA 1.020 56.220 55.300 -0.167 0.000 1.083 238 M CB -0.493 31.957 32.600 -0.250 0.000 1.399 238 M HN 0.519 nan 8.290 nan 0.000 0.435 239 Y N -0.865 119.425 120.300 -0.016 0.000 2.583 239 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 239 Y C 0.992 176.888 175.900 -0.007 0.000 1.157 239 Y CA 0.226 58.322 58.100 -0.008 0.000 1.315 239 Y CB 0.252 38.708 38.460 -0.007 0.000 1.021 239 Y HN 0.108 nan 8.280 nan 0.000 0.536 240 S N -0.487 115.265 115.700 0.087 0.000 2.333 240 S HA 0.215 4.685 4.470 0.000 0.000 0.208 240 S C 0.351 174.910 174.600 -0.067 0.000 0.911 240 S CA -0.531 57.696 58.200 0.045 0.000 1.075 240 S CB -0.533 62.719 63.200 0.088 0.000 1.293 240 S HN 0.285 nan 8.310 nan 0.000 0.396 241 L N 2.792 123.880 121.223 -0.225 0.000 2.127 241 L HA -0.066 4.274 4.340 0.000 0.000 0.211 241 L C 0.841 177.270 176.870 -0.735 0.000 1.089 241 L CA 1.483 55.979 54.840 -0.573 0.000 0.757 241 L CB -0.347 41.220 42.059 -0.820 0.000 0.899 241 L HN 0.714 nan 8.230 nan 0.000 0.434 242 Y N -1.129 119.204 120.300 0.055 0.000 2.636 242 Y HA 0.168 4.718 4.550 0.000 0.000 0.260 242 Y C 0.993 176.914 175.900 0.035 0.000 1.177 242 Y CA -0.884 57.240 58.100 0.040 0.000 1.209 242 Y CB -0.161 38.325 38.460 0.042 0.000 1.166 242 Y HN 0.025 nan 8.280 nan 0.000 0.531 243 T N -1.796 112.820 114.554 0.103 0.000 2.940 243 T HA 0.632 4.982 4.350 0.000 0.000 0.288 243 T C -2.670 172.061 174.700 0.051 0.000 1.033 243 T CA -2.298 59.852 62.100 0.083 0.000 1.033 243 T CB 2.193 71.107 68.868 0.077 0.000 1.079 243 T HN -0.198 nan 8.240 nan 0.000 0.496 244 P HA 0.370 nan 4.420 nan 0.000 0.274 244 P C -0.542 176.776 177.300 0.029 0.000 1.237 244 P CA -0.559 62.561 63.100 0.033 0.000 0.793 244 P CB 0.502 32.220 31.700 0.031 0.000 0.977 245 V N 1.610 121.538 119.914 0.023 0.000 2.649 245 V HA 0.051 4.172 4.120 0.000 0.000 0.292 245 V C 0.998 177.103 176.094 0.020 0.000 1.055 245 V CA -0.453 61.861 62.300 0.022 0.000 1.023 245 V CB 1.291 33.123 31.823 0.015 0.000 0.992 245 V HN 0.840 nan 8.190 nan 0.000 0.480 246 C N 6.769 126.081 119.300 0.020 0.000 2.644 246 C HA 0.445 4.905 4.460 0.000 0.000 0.417 246 C C 0.459 175.456 174.990 0.011 0.000 1.304 246 C CA -0.620 58.407 59.018 0.015 0.000 2.035 246 C CB -0.892 26.856 27.740 0.013 0.000 2.673 246 C HN 1.076 nan 8.230 nan 0.000 0.602 247 N N 0.000 118.705 118.700 0.009 0.000 1.763 247 N HA 0.000 4.740 4.740 0.000 0.000 0.220 247 N CA 0.000 53.054 53.050 0.007 0.000 0.885 247 N CB 0.000 38.491 38.487 0.006 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667