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 3blr_1_B DATA FIRST_RESID 9 DATA SEQUENCE NKRWYFTREQ LENSPSRRFG VDPDKELSYR QQAANLLQDM GQRLNVSQLT DATA SEQUENCE INTAIVYMHR FYMIQSFTRF PGNSVAPAAL FLAAKVEGQP KKLEHVIKVA DATA SEQUENCE HTCLHPQESL PDTRSEAYLQ QVQDLVILES IILQTLGFEL TIDHPHTHVV DATA SEQUENCE KCTQLVRASK DLAQTSYFMA TNSLHLTTFS LQYTPPVVAC VCIHLACKWS DATA SEQUENCE NWEIPVSTDG KHWWEYVDAT VTLELLDELT HELLQILEKT PNRLKRIWNW DATA SEQUENCE R 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.566 175.510 0.093 0.000 1.280 9 N CA 0.000 53.093 53.050 0.072 0.000 0.885 9 N CB 0.000 38.510 38.487 0.038 0.000 1.341 10 K N 1.269 121.683 120.400 0.023 0.000 2.478 10 K HA 0.306 4.630 4.320 0.008 0.000 0.205 10 K C 1.197 177.727 176.600 -0.116 0.000 1.033 10 K CA -0.139 56.162 56.287 0.024 0.000 1.091 10 K CB 1.032 33.506 32.500 -0.042 0.000 0.844 10 K HN 0.067 nan 8.250 nan 0.000 0.507 11 R N -0.233 120.153 120.500 -0.190 0.000 2.092 11 R HA -0.094 4.251 4.340 0.008 0.000 0.231 11 R C 0.204 176.013 176.300 -0.819 0.000 1.119 11 R CA 1.444 57.238 56.100 -0.509 0.000 0.970 11 R CB 0.011 29.964 30.300 -0.578 0.000 0.864 11 R HN 0.272 nan 8.270 nan 0.000 0.440 12 W N -0.354 120.751 121.300 -0.325 0.000 3.015 12 W HA 0.283 4.948 4.660 0.009 0.000 0.429 12 W C -0.980 175.077 176.519 -0.771 0.000 0.976 12 W CA -0.810 56.276 57.345 -0.431 0.000 2.086 12 W CB 0.420 29.733 29.460 -0.245 0.000 1.125 12 W HN -0.052 nan 8.180 nan 0.000 0.721 13 Y N 0.258 120.294 120.300 -0.441 0.000 2.409 13 Y HA 0.540 5.095 4.550 0.007 0.000 0.343 13 Y C -0.419 175.115 175.900 -0.609 0.000 0.973 13 Y CA -1.636 56.282 58.100 -0.303 0.000 1.064 13 Y CB 1.064 39.442 38.460 -0.137 0.000 1.207 13 Y HN -0.281 nan 8.280 nan 0.000 0.452 14 F N 0.258 120.268 119.950 0.100 0.000 2.563 14 F HA 0.539 5.071 4.527 0.007 0.000 0.316 14 F C 0.370 176.168 175.800 -0.004 0.000 1.076 14 F CA -1.219 56.801 58.000 0.034 0.000 0.921 14 F CB 1.907 40.927 39.000 0.034 0.000 1.209 14 F HN 0.421 nan 8.300 nan 0.000 0.462 15 T N -1.616 113.030 114.554 0.153 0.000 2.788 15 T HA 0.283 4.638 4.350 0.008 0.000 0.287 15 T C 1.183 175.938 174.700 0.091 0.000 1.007 15 T CA -0.694 61.451 62.100 0.076 0.000 1.005 15 T CB 0.925 69.826 68.868 0.054 0.000 1.012 15 T HN 0.639 nan 8.240 nan 0.000 0.530 16 R N 0.056 120.591 120.500 0.059 0.000 2.148 16 R HA -0.075 4.269 4.340 0.008 0.000 0.227 16 R C 2.417 178.756 176.300 0.063 0.000 1.103 16 R CA 1.425 57.564 56.100 0.065 0.000 0.983 16 R CB -0.237 30.102 30.300 0.064 0.000 0.874 16 R HN 0.850 nan 8.270 nan 0.000 0.451 17 E N 0.947 121.183 120.200 0.059 0.000 2.152 17 E HA -0.185 4.170 4.350 0.008 0.000 0.192 17 E C 1.780 178.418 176.600 0.062 0.000 0.983 17 E CA 0.925 57.356 56.400 0.052 0.000 0.818 17 E CB 0.235 29.960 29.700 0.042 0.000 0.758 17 E HN 0.366 nan 8.360 nan 0.000 0.467 18 Q N 0.078 119.933 119.800 0.091 0.000 2.123 18 Q HA -0.086 4.258 4.340 0.008 0.000 0.199 18 Q C 2.377 178.415 176.000 0.064 0.000 0.966 18 Q CA 0.865 56.736 55.803 0.114 0.000 0.845 18 Q CB 0.049 28.928 28.738 0.236 0.000 0.907 18 Q HN 0.339 nan 8.270 nan 0.000 0.439 19 L N 0.649 121.909 121.223 0.062 0.000 2.079 19 L HA -0.234 4.111 4.340 0.008 0.000 0.210 19 L C 2.465 179.353 176.870 0.031 0.000 1.081 19 L CA 1.089 55.940 54.840 0.019 0.000 0.752 19 L CB -0.317 41.770 42.059 0.046 0.000 0.896 19 L HN 0.246 nan 8.230 nan 0.000 0.433 20 E N 0.912 121.137 120.200 0.043 0.000 2.031 20 E HA -0.191 4.164 4.350 0.008 0.000 0.193 20 E C 1.033 177.656 176.600 0.039 0.000 0.994 20 E CA 1.277 57.700 56.400 0.040 0.000 0.800 20 E CB -0.109 29.614 29.700 0.038 0.000 0.752 20 E HN 0.257 nan 8.360 nan 0.000 0.447 21 N N 1.126 119.849 118.700 0.038 0.000 3.111 21 N HA 0.031 4.775 4.740 0.008 0.000 0.302 21 N C -0.919 174.616 175.510 0.041 0.000 1.317 21 N CA 0.350 53.422 53.050 0.037 0.000 1.151 21 N CB -0.188 38.318 38.487 0.032 0.000 1.456 21 N HN 0.214 nan 8.380 nan 0.000 0.547 22 S N -0.697 115.033 115.700 0.050 0.000 2.600 22 S HA 0.323 4.798 4.470 0.008 0.000 0.265 22 S C -1.435 173.231 174.600 0.109 0.000 1.325 22 S CA -0.958 57.278 58.200 0.059 0.000 1.002 22 S CB 1.486 64.734 63.200 0.081 0.000 0.921 22 S HN -0.013 nan 8.310 nan 0.000 0.554 23 P HA -0.011 nan 4.420 nan 0.000 0.218 23 P C 1.372 178.889 177.300 0.363 0.000 1.148 23 P CA 1.110 64.344 63.100 0.224 0.000 0.822 23 P CB -0.093 31.705 31.700 0.163 0.000 0.784 24 S N -0.897 114.983 115.700 0.300 0.000 2.406 24 S HA -0.112 4.363 4.470 0.008 0.000 0.228 24 S C 2.008 176.791 174.600 0.305 0.000 1.020 24 S CA 0.895 59.307 58.200 0.353 0.000 0.965 24 S CB -0.488 62.957 63.200 0.409 0.000 0.798 24 S HN 0.025 nan 8.310 nan 0.000 0.488 25 R N 1.828 122.452 120.500 0.207 0.000 2.073 25 R HA 0.071 4.416 4.340 0.008 0.000 0.234 25 R C 2.119 178.479 176.300 0.101 0.000 1.134 25 R CA 1.397 57.575 56.100 0.131 0.000 0.952 25 R CB -0.277 30.072 30.300 0.082 0.000 0.850 25 R HN 0.273 nan 8.270 nan 0.000 0.433 26 R N -1.223 119.322 120.500 0.075 0.000 2.249 26 R HA -0.119 4.226 4.340 0.008 0.000 0.230 26 R C 0.776 176.912 176.300 -0.273 0.000 1.121 26 R CA 1.116 57.145 56.100 -0.117 0.000 0.997 26 R CB -0.125 30.047 30.300 -0.214 0.000 0.867 26 R HN 0.250 nan 8.270 nan 0.000 0.465 27 F N -1.518 118.468 119.950 0.060 0.000 2.654 27 F HA 0.315 4.846 4.527 0.008 0.000 0.303 27 F C 1.497 177.333 175.800 0.061 0.000 1.099 27 F CA 0.296 58.332 58.000 0.060 0.000 1.270 27 F CB 1.488 40.533 39.000 0.074 0.000 1.024 27 F HN 0.125 nan 8.300 nan 0.000 0.548 28 G N -0.356 108.547 108.800 0.171 0.000 2.436 28 G HA2 -0.251 3.714 3.960 0.008 0.000 0.204 28 G HA3 -0.251 3.714 3.960 0.008 0.000 0.204 28 G C 0.069 175.034 174.900 0.109 0.000 1.026 28 G CA -0.303 44.868 45.100 0.117 0.000 0.658 28 G HN -0.028 nan 8.290 nan 0.000 0.499 29 V N 3.444 123.450 119.914 0.153 0.000 2.583 29 V HA 0.201 4.326 4.120 0.008 0.000 0.302 29 V C 0.642 176.768 176.094 0.053 0.000 1.033 29 V CA 0.460 62.831 62.300 0.118 0.000 1.194 29 V CB 0.302 32.244 31.823 0.198 0.000 0.879 29 V HN 0.415 nan 8.190 nan 0.000 0.482 30 D N 7.359 127.756 120.400 -0.005 0.000 2.378 30 D HA 0.134 4.779 4.640 0.008 0.000 0.238 30 D C -1.257 175.016 176.300 -0.047 0.000 1.180 30 D CA -1.558 52.426 54.000 -0.025 0.000 0.895 30 D CB 0.353 41.125 40.800 -0.046 0.000 1.192 30 D HN 0.261 nan 8.370 nan 0.000 0.438 31 P HA -0.121 nan 4.420 nan 0.000 0.216 31 P C 0.511 177.772 177.300 -0.066 0.000 1.150 31 P CA 1.187 64.271 63.100 -0.026 0.000 0.837 31 P CB 0.293 31.988 31.700 -0.007 0.000 0.786 32 D N -1.362 118.985 120.400 -0.088 0.000 2.249 32 D HA -0.061 4.584 4.640 0.008 0.000 0.205 32 D C 1.867 178.042 176.300 -0.209 0.000 0.962 32 D CA 0.846 54.777 54.000 -0.115 0.000 0.860 32 D CB -0.135 40.613 40.800 -0.087 0.000 0.955 32 D HN 0.041 nan 8.370 nan 0.000 0.505 33 K N 1.370 121.605 120.400 -0.275 0.000 2.057 33 K HA -0.084 4.240 4.320 0.008 0.000 0.206 33 K C 1.883 178.018 176.600 -0.775 0.000 1.050 33 K CA 0.900 56.869 56.287 -0.529 0.000 0.935 33 K CB -0.041 32.176 32.500 -0.472 0.000 0.715 33 K HN 0.048 nan 8.250 nan 0.000 0.439 34 E N 0.134 120.065 120.200 -0.447 0.000 2.051 34 E HA -0.181 4.173 4.350 0.008 0.000 0.192 34 E C 1.848 178.289 176.600 -0.265 0.000 0.991 34 E CA 1.196 57.403 56.400 -0.322 0.000 0.799 34 E CB -0.063 29.623 29.700 -0.024 0.000 0.748 34 E HN 0.236 nan 8.360 nan 0.000 0.449 35 L N 0.421 121.543 121.223 -0.168 0.000 2.079 35 L HA -0.195 4.150 4.340 0.008 0.000 0.210 35 L C 2.766 179.550 176.870 -0.144 0.000 1.081 35 L CA 1.190 55.974 54.840 -0.094 0.000 0.752 35 L CB -0.650 41.370 42.059 -0.065 0.000 0.896 35 L HN 0.201 nan 8.230 nan 0.000 0.433 36 S N -0.923 114.625 115.700 -0.253 0.000 2.356 36 S HA -0.177 4.297 4.470 0.008 0.000 0.223 36 S C 2.038 176.516 174.600 -0.203 0.000 1.032 36 S CA 1.029 59.084 58.200 -0.241 0.000 1.005 36 S CB -0.215 62.793 63.200 -0.319 0.000 0.867 36 S HN 0.328 nan 8.310 nan 0.000 0.449 37 Y N 1.863 121.908 120.300 -0.425 0.000 2.274 37 Y HA 0.023 4.577 4.550 0.007 0.000 0.290 37 Y C 2.512 178.109 175.900 -0.505 0.000 1.145 37 Y CA 0.763 58.459 58.100 -0.672 0.000 1.203 37 Y CB -0.672 36.887 38.460 -1.501 0.000 0.984 37 Y HN 0.274 nan 8.280 nan 0.000 0.533 38 R N -0.349 120.047 120.500 -0.173 0.000 2.073 38 R HA -0.129 4.216 4.340 0.008 0.000 0.229 38 R C 2.197 178.468 176.300 -0.048 0.000 1.120 38 R CA 1.243 57.341 56.100 -0.004 0.000 0.967 38 R CB -0.341 30.027 30.300 0.114 0.000 0.862 38 R HN 0.397 nan 8.270 nan 0.000 0.436 39 Q N 0.475 120.252 119.800 -0.039 0.000 2.124 39 Q HA -0.184 4.160 4.340 0.008 0.000 0.202 39 Q C 2.114 178.095 176.000 -0.031 0.000 0.977 39 Q CA 1.403 57.191 55.803 -0.024 0.000 0.850 39 Q CB 0.085 28.811 28.738 -0.020 0.000 0.901 39 Q HN 0.412 nan 8.270 nan 0.000 0.429 40 Q N -0.280 119.498 119.800 -0.038 0.000 2.079 40 Q HA -0.129 4.215 4.340 0.008 0.000 0.200 40 Q C 2.073 178.051 176.000 -0.037 0.000 0.974 40 Q CA 1.264 57.049 55.803 -0.030 0.000 0.840 40 Q CB -0.133 28.593 28.738 -0.020 0.000 0.898 40 Q HN 0.371 nan 8.270 nan 0.000 0.430 41 A N 0.963 123.762 122.820 -0.035 0.000 1.930 41 A HA -0.047 4.277 4.320 0.008 0.000 0.217 41 A C 2.276 179.810 177.584 -0.084 0.000 1.175 41 A CA 1.359 53.382 52.037 -0.023 0.000 0.627 41 A CB -0.645 18.391 19.000 0.060 0.000 0.815 41 A HN 0.381 nan 8.150 nan 0.000 0.443 42 A N 0.533 123.266 122.820 -0.144 0.000 1.902 42 A HA -0.212 4.112 4.320 0.008 0.000 0.217 42 A C 1.915 179.388 177.584 -0.185 0.000 1.181 42 A CA 1.932 53.802 52.037 -0.279 0.000 0.623 42 A CB -0.659 18.091 19.000 -0.418 0.000 0.818 42 A HN 0.522 nan 8.150 nan 0.000 0.443 43 N N -0.295 118.377 118.700 -0.046 0.000 2.120 43 N HA -0.134 4.611 4.740 0.008 0.000 0.188 43 N C 1.528 177.033 175.510 -0.008 0.000 1.024 43 N CA 1.417 54.484 53.050 0.028 0.000 0.852 43 N CB -0.557 37.945 38.487 0.026 0.000 1.003 43 N HN 0.406 nan 8.380 nan 0.000 0.424 44 L N 0.853 122.055 121.223 -0.035 0.000 2.046 44 L HA 0.003 4.348 4.340 0.008 0.000 0.208 44 L C 1.904 178.748 176.870 -0.043 0.000 1.077 44 L CA 1.236 56.051 54.840 -0.040 0.000 0.747 44 L CB -0.570 41.461 42.059 -0.046 0.000 0.896 44 L HN 0.132 nan 8.230 nan 0.000 0.432 45 L N -1.073 120.111 121.223 -0.064 0.000 2.046 45 L HA -0.234 4.110 4.340 0.008 0.000 0.208 45 L C 2.636 179.476 176.870 -0.049 0.000 1.077 45 L CA 1.520 56.316 54.840 -0.073 0.000 0.747 45 L CB -0.522 41.467 42.059 -0.117 0.000 0.896 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 Q N 0.060 119.848 119.800 -0.021 0.000 2.124 46 Q HA -0.246 4.099 4.340 0.008 0.000 0.202 46 Q C 1.751 177.761 176.000 0.016 0.000 0.977 46 Q CA 1.952 57.779 55.803 0.041 0.000 0.850 46 Q CB -0.101 28.744 28.738 0.178 0.000 0.901 46 Q HN 0.381 nan 8.270 nan 0.000 0.429 47 D N -0.684 119.719 120.400 0.005 0.000 2.077 47 D HA -0.146 4.498 4.640 0.008 0.000 0.196 47 D C 1.768 178.061 176.300 -0.013 0.000 0.986 47 D CA 1.586 55.584 54.000 -0.003 0.000 0.829 47 D CB -0.113 40.682 40.800 -0.009 0.000 0.983 47 D HN 0.334 nan 8.370 nan 0.000 0.453 48 M N -0.209 119.377 119.600 -0.022 0.000 2.149 48 M HA -0.052 4.432 4.480 0.008 0.000 0.261 48 M C 2.283 178.561 176.300 -0.038 0.000 1.064 48 M CA 1.681 56.963 55.300 -0.029 0.000 1.102 48 M CB -0.437 32.143 32.600 -0.032 0.000 1.369 48 M HN 0.129 nan 8.290 nan 0.000 0.408 49 G N -0.268 108.511 108.800 -0.035 0.000 2.418 49 G HA2 -0.217 3.748 3.960 0.008 0.000 0.217 49 G HA3 -0.217 3.748 3.960 0.008 0.000 0.217 49 G C 1.421 176.302 174.900 -0.032 0.000 1.158 49 G CA 0.568 45.644 45.100 -0.040 0.000 0.771 49 G HN 0.471 nan 8.290 nan 0.000 0.545 50 Q N -0.258 119.531 119.800 -0.019 0.000 2.123 50 Q HA 0.048 4.393 4.340 0.008 0.000 0.199 50 Q C 2.810 178.805 176.000 -0.008 0.000 0.966 50 Q CA 0.714 56.510 55.803 -0.011 0.000 0.845 50 Q CB -0.045 28.691 28.738 -0.003 0.000 0.907 50 Q HN 0.391 nan 8.270 nan 0.000 0.439 51 R N 0.161 120.655 120.500 -0.009 0.000 2.115 51 R HA -0.028 4.317 4.340 0.008 0.000 0.226 51 R C 1.897 178.190 176.300 -0.011 0.000 1.100 51 R CA 0.802 56.902 56.100 0.001 0.000 0.980 51 R CB -0.130 30.174 30.300 0.006 0.000 0.875 51 R HN 0.243 nan 8.270 nan 0.000 0.445 52 L N 0.869 122.057 121.223 -0.059 0.000 2.554 52 L HA 0.022 4.367 4.340 0.008 0.000 0.226 52 L C 0.199 177.039 176.870 -0.050 0.000 1.137 52 L CA -0.056 54.709 54.840 -0.125 0.000 0.863 52 L CB -0.355 41.592 42.059 -0.187 0.000 0.985 52 L HN 0.257 nan 8.230 nan 0.000 0.451 53 N N 0.460 119.147 118.700 -0.022 0.000 2.746 53 N HA -0.159 4.586 4.740 0.008 0.000 0.250 53 N C -0.492 175.008 175.510 -0.017 0.000 1.055 53 N CA 0.819 53.865 53.050 -0.007 0.000 0.699 53 N CB -1.101 37.396 38.487 0.016 0.000 0.919 53 N HN 0.241 nan 8.380 nan 0.000 0.548 54 V N -2.073 117.822 119.914 -0.031 0.000 3.193 54 V HA 0.888 5.013 4.120 0.008 0.000 0.320 54 V C 0.943 177.011 176.094 -0.042 0.000 1.112 54 V CA -0.117 62.160 62.300 -0.038 0.000 1.026 54 V CB 1.625 33.418 31.823 -0.049 0.000 1.128 54 V HN 0.490 nan 8.190 nan 0.000 0.452 55 S N 0.343 116.012 115.700 -0.052 0.000 2.632 55 S HA 0.266 4.741 4.470 0.008 0.000 0.267 55 S C 0.822 175.373 174.600 -0.082 0.000 1.276 55 S CA 0.366 58.529 58.200 -0.061 0.000 0.998 55 S CB 1.258 64.420 63.200 -0.063 0.000 0.953 55 S HN 0.947 nan 8.310 nan 0.000 0.547 56 Q N 0.094 119.840 119.800 -0.090 0.000 2.234 56 Q HA -0.065 4.280 4.340 0.008 0.000 0.206 56 Q C 1.661 177.540 176.000 -0.202 0.000 0.980 56 Q CA 1.625 57.359 55.803 -0.116 0.000 0.869 56 Q CB -0.642 28.036 28.738 -0.101 0.000 0.912 56 Q HN 0.814 nan 8.270 nan 0.000 0.436 57 L N -0.721 120.379 121.223 -0.205 0.000 2.027 57 L HA -0.130 4.214 4.340 0.008 0.000 0.206 57 L C 1.990 178.738 176.870 -0.203 0.000 1.074 57 L CA 2.072 56.759 54.840 -0.255 0.000 0.745 57 L CB -0.734 41.237 42.059 -0.147 0.000 0.898 57 L HN 0.188 nan 8.230 nan 0.000 0.433 58 T N 0.153 114.626 114.554 -0.136 0.000 2.720 58 T HA -0.183 4.172 4.350 0.008 0.000 0.268 58 T C 1.907 176.516 174.700 -0.152 0.000 1.037 58 T CA 2.097 64.124 62.100 -0.122 0.000 1.144 58 T CB -0.386 68.428 68.868 -0.089 0.000 0.864 58 T HN 0.315 nan 8.240 nan 0.000 0.444 59 I N 1.512 121.996 120.570 -0.143 0.000 2.226 59 I HA -0.188 3.987 4.170 0.008 0.000 0.245 59 I C 2.384 178.392 176.117 -0.181 0.000 1.100 59 I CA 0.972 62.189 61.300 -0.138 0.000 1.374 59 I CB -0.443 37.503 38.000 -0.090 0.000 1.057 59 I HN 0.161 nan 8.210 nan 0.000 0.413 60 N N 0.465 119.019 118.700 -0.243 0.000 2.166 60 N HA -0.139 4.606 4.740 0.008 0.000 0.186 60 N C 1.851 177.270 175.510 -0.152 0.000 1.019 60 N CA 1.680 54.551 53.050 -0.297 0.000 0.856 60 N CB -0.661 37.395 38.487 -0.719 0.000 0.993 60 N HN 0.299 nan 8.380 nan 0.000 0.426 61 T N 0.928 115.385 114.554 -0.161 0.000 2.708 61 T HA -0.056 4.299 4.350 0.008 0.000 0.266 61 T C 1.972 176.297 174.700 -0.626 0.000 1.037 61 T CA 1.389 63.350 62.100 -0.231 0.000 1.146 61 T CB -0.437 68.269 68.868 -0.269 0.000 0.865 61 T HN 0.335 nan 8.240 nan 0.000 0.435 62 A N 1.392 123.944 122.820 -0.445 0.000 1.903 62 A HA -0.138 4.187 4.320 0.008 0.000 0.219 62 A C 2.283 179.749 177.584 -0.197 0.000 1.191 62 A CA 1.685 53.538 52.037 -0.305 0.000 0.638 62 A CB -0.977 17.922 19.000 -0.167 0.000 0.823 62 A HN 0.548 nan 8.150 nan 0.000 0.451 63 I N -0.562 119.906 120.570 -0.170 0.000 2.163 63 I HA -0.236 3.939 4.170 0.008 0.000 0.243 63 I C 2.340 178.448 176.117 -0.016 0.000 1.085 63 I CA 1.320 62.538 61.300 -0.136 0.000 1.347 63 I CB -0.401 37.504 38.000 -0.159 0.000 1.044 63 I HN 0.173 nan 8.210 nan 0.000 0.408 64 V N 0.193 120.141 119.914 0.056 0.000 2.407 64 V HA -0.289 3.835 4.120 0.008 0.000 0.248 64 V C 2.339 178.501 176.094 0.114 0.000 1.055 64 V CA 1.729 64.110 62.300 0.134 0.000 1.049 64 V CB -0.783 31.088 31.823 0.082 0.000 0.662 64 V HN 0.290 nan 8.190 nan 0.000 0.455 65 Y N -1.102 119.154 120.300 -0.073 0.000 2.097 65 Y HA -0.247 4.308 4.550 0.009 0.000 0.282 65 Y C 2.556 178.381 175.900 -0.125 0.000 1.152 65 Y CA 1.346 59.353 58.100 -0.155 0.000 1.136 65 Y CB -1.070 37.286 38.460 -0.174 0.000 0.975 65 Y HN 0.175 nan 8.280 nan 0.000 0.498 66 M N -0.311 119.322 119.600 0.055 0.000 2.080 66 M HA -0.264 4.221 4.480 0.008 0.000 0.260 66 M C 2.041 178.434 176.300 0.154 0.000 1.068 66 M CA 2.004 57.319 55.300 0.025 0.000 1.109 66 M CB -0.952 31.641 32.600 -0.012 0.000 1.342 66 M HN 0.317 nan 8.290 nan 0.000 0.405 67 H N 0.271 119.431 119.070 0.149 0.000 2.289 67 H HA -0.123 4.437 4.556 0.007 0.000 0.296 67 H C 2.273 177.667 175.328 0.110 0.000 1.091 67 H CA 2.111 58.252 56.048 0.156 0.000 1.274 67 H CB -0.347 29.477 29.762 0.105 0.000 1.364 67 H HN 0.468 nan 8.280 nan 0.000 0.490 68 R N -0.569 120.023 120.500 0.154 0.000 2.075 68 R HA -0.108 4.236 4.340 0.008 0.000 0.232 68 R C 2.348 178.675 176.300 0.045 0.000 1.126 68 R CA 1.028 57.145 56.100 0.029 0.000 0.963 68 R CB -0.480 29.531 30.300 -0.481 0.000 0.858 68 R HN 0.187 nan 8.270 nan 0.000 0.435 69 F N 0.409 120.229 119.950 -0.217 0.000 2.120 69 F HA -0.259 4.273 4.527 0.008 0.000 0.300 69 F C 1.213 176.753 175.800 -0.433 0.000 1.095 69 F CA 1.536 59.307 58.000 -0.381 0.000 1.249 69 F CB -0.070 38.577 39.000 -0.589 0.000 0.995 69 F HN -0.009 nan 8.300 nan 0.000 0.480 70 Y N -0.912 119.372 120.300 -0.027 0.000 2.471 70 Y HA 0.031 4.585 4.550 0.007 0.000 0.286 70 Y C 1.602 177.430 175.900 -0.120 0.000 1.188 70 Y CA 0.051 58.038 58.100 -0.187 0.000 1.286 70 Y CB -0.406 37.867 38.460 -0.311 0.000 1.072 70 Y HN 0.081 nan 8.280 nan 0.000 0.517 71 M N -1.111 118.484 119.600 -0.009 0.000 2.441 71 M HA 0.093 4.577 4.480 0.008 0.000 0.244 71 M C 0.965 177.229 176.300 -0.061 0.000 1.122 71 M CA 0.595 55.821 55.300 -0.123 0.000 1.041 71 M CB 0.154 32.526 32.600 -0.379 0.000 1.438 71 M HN 0.229 nan 8.290 nan 0.000 0.484 72 I N -1.322 119.195 120.570 -0.087 0.000 3.673 72 I HA 0.116 4.290 4.170 0.008 0.000 0.281 72 I C 0.878 176.873 176.117 -0.204 0.000 1.182 72 I CA 0.583 61.813 61.300 -0.117 0.000 1.391 72 I CB -0.535 37.391 38.000 -0.122 0.000 1.383 72 I HN 0.111 nan 8.210 nan 0.000 0.456 73 Q N 0.990 120.522 119.800 -0.446 0.000 2.193 73 Q HA 0.375 4.720 4.340 0.008 0.000 0.246 73 Q C -0.076 175.867 176.000 -0.095 0.000 0.959 73 Q CA -0.161 55.407 55.803 -0.393 0.000 0.904 73 Q CB 2.252 30.408 28.738 -0.970 0.000 1.238 73 Q HN 0.117 nan 8.270 nan 0.000 0.469 74 S N -0.386 115.340 115.700 0.043 0.000 2.549 74 S HA 0.361 4.836 4.470 0.008 0.000 0.297 74 S C 0.400 175.112 174.600 0.188 0.000 1.115 74 S CA -0.531 57.732 58.200 0.104 0.000 1.059 74 S CB 0.337 63.480 63.200 -0.096 0.000 1.046 74 S HN 0.449 nan 8.310 nan 0.000 0.506 75 F N 2.302 122.381 119.950 0.214 0.000 2.307 75 F HA -0.049 4.482 4.527 0.007 0.000 0.301 75 F C 2.832 178.609 175.800 -0.038 0.000 1.076 75 F CA 1.709 59.730 58.000 0.035 0.000 1.383 75 F CB -0.608 38.322 39.000 -0.118 0.000 1.055 75 F HN 0.814 nan 8.300 nan 0.000 0.526 76 T N -2.458 112.149 114.554 0.088 0.000 3.055 76 T HA -0.094 4.261 4.350 0.008 0.000 0.265 76 T C 1.971 176.577 174.700 -0.156 0.000 1.111 76 T CA 0.901 62.976 62.100 -0.041 0.000 1.118 76 T CB -0.139 68.692 68.868 -0.061 0.000 0.909 76 T HN 0.324 nan 8.240 nan 0.000 0.501 77 R N -0.815 119.556 120.500 -0.215 0.000 2.221 77 R HA 0.352 4.696 4.340 0.008 0.000 0.195 77 R C -0.570 175.449 176.300 -0.468 0.000 0.956 77 R CA 0.007 55.885 56.100 -0.371 0.000 1.064 77 R CB 0.427 30.439 30.300 -0.479 0.000 1.049 77 R HN 0.369 nan 8.270 nan 0.000 0.534 78 F N 2.389 122.366 119.950 0.045 0.000 2.443 78 F HA 0.456 4.988 4.527 0.008 0.000 0.369 78 F C -2.257 173.662 175.800 0.198 0.000 1.090 78 F CA -2.975 55.105 58.000 0.133 0.000 1.129 78 F CB 1.665 40.811 39.000 0.243 0.000 1.367 78 F HN -0.119 nan 8.300 nan 0.000 0.465 79 P HA 0.080 nan 4.420 nan 0.000 0.267 79 P C 1.086 178.505 177.300 0.197 0.000 1.205 79 P CA 0.304 63.485 63.100 0.136 0.000 0.765 79 P CB 1.055 32.772 31.700 0.028 0.000 0.828 80 G N 3.230 112.154 108.800 0.206 0.000 2.462 80 G HA2 -0.275 3.690 3.960 0.008 0.000 0.220 80 G HA3 -0.275 3.690 3.960 0.008 0.000 0.220 80 G C 1.228 176.179 174.900 0.084 0.000 1.121 80 G CA 0.510 45.741 45.100 0.219 0.000 0.758 80 G HN 0.421 nan 8.290 nan 0.000 0.559 81 N N 0.322 119.037 118.700 0.025 0.000 2.459 81 N HA 0.019 4.763 4.740 0.008 0.000 0.181 81 N C 2.189 177.696 175.510 -0.005 0.000 1.046 81 N CA 0.784 53.824 53.050 -0.015 0.000 0.904 81 N CB 0.168 38.626 38.487 -0.050 0.000 0.964 81 N HN 0.227 nan 8.380 nan 0.000 0.444 82 S N -0.822 114.891 115.700 0.022 0.000 2.468 82 S HA 0.120 4.594 4.470 0.008 0.000 0.226 82 S C 2.025 176.614 174.600 -0.019 0.000 1.051 82 S CA -0.049 58.160 58.200 0.015 0.000 0.943 82 S CB 0.314 63.542 63.200 0.048 0.000 0.810 82 S HN 0.012 nan 8.310 nan 0.000 0.509 83 V N 2.325 122.226 119.914 -0.021 0.000 2.379 83 V HA -0.093 4.031 4.120 0.008 0.000 0.245 83 V C 2.656 178.658 176.094 -0.154 0.000 1.044 83 V CA 1.659 63.853 62.300 -0.176 0.000 1.036 83 V CB -1.076 30.593 31.823 -0.256 0.000 0.664 83 V HN 0.496 nan 8.190 nan 0.000 0.453 84 A N 0.712 123.496 122.820 -0.061 0.000 1.865 84 A HA -0.139 4.186 4.320 0.008 0.000 0.217 84 A C 0.547 178.102 177.584 -0.050 0.000 1.191 84 A CA 2.185 54.190 52.037 -0.054 0.000 0.623 84 A CB -1.981 17.001 19.000 -0.030 0.000 0.826 84 A HN 0.530 nan 8.150 nan 0.000 0.444 85 P HA -0.144 nan 4.420 nan 0.000 0.215 85 P C 1.708 179.009 177.300 0.002 0.000 1.153 85 P CA 2.063 65.150 63.100 -0.021 0.000 0.853 85 P CB -0.143 31.538 31.700 -0.031 0.000 0.788 86 A N -0.210 122.588 122.820 -0.037 0.000 1.930 86 A HA -0.061 4.263 4.320 0.008 0.000 0.217 86 A C 2.315 179.916 177.584 0.027 0.000 1.175 86 A CA 1.944 53.976 52.037 -0.007 0.000 0.627 86 A CB -1.555 17.390 19.000 -0.091 0.000 0.815 86 A HN 0.188 nan 8.150 nan 0.000 0.443 87 A N -0.434 122.353 122.820 -0.054 0.000 1.877 87 A HA -0.053 4.272 4.320 0.008 0.000 0.216 87 A C 2.110 179.728 177.584 0.058 0.000 1.186 87 A CA 1.731 53.761 52.037 -0.011 0.000 0.620 87 A CB -0.653 18.310 19.000 -0.062 0.000 0.822 87 A HN 0.600 nan 8.150 nan 0.000 0.443 88 L N -1.524 119.713 121.223 0.024 0.000 2.083 88 L HA -0.110 4.235 4.340 0.008 0.000 0.209 88 L C 2.183 179.090 176.870 0.062 0.000 1.083 88 L CA 2.114 56.964 54.840 0.016 0.000 0.752 88 L CB -0.788 41.272 42.059 0.001 0.000 0.899 88 L HN 0.457 nan 8.230 nan 0.000 0.433 89 F N -0.863 119.061 119.950 -0.042 0.000 2.171 89 F HA -0.217 4.314 4.527 0.008 0.000 0.300 89 F C 2.101 177.893 175.800 -0.013 0.000 1.090 89 F CA 1.739 59.719 58.000 -0.033 0.000 1.293 89 F CB -0.350 38.626 39.000 -0.039 0.000 1.013 89 F HN 0.182 nan 8.300 nan 0.000 0.486 90 L N 0.765 121.950 121.223 -0.062 0.000 2.044 90 L HA 0.086 4.430 4.340 0.008 0.000 0.205 90 L C 2.480 179.339 176.870 -0.019 0.000 1.075 90 L CA 2.080 56.854 54.840 -0.111 0.000 0.747 90 L CB -1.514 40.533 42.059 -0.021 0.000 0.903 90 L HN 0.118 nan 8.230 nan 0.000 0.435 91 A N -0.303 122.571 122.820 0.089 0.000 1.940 91 A HA -0.138 4.187 4.320 0.008 0.000 0.219 91 A C 2.442 179.997 177.584 -0.048 0.000 1.176 91 A CA 1.903 53.964 52.037 0.040 0.000 0.631 91 A CB -1.205 17.718 19.000 -0.128 0.000 0.814 91 A HN 0.590 nan 8.150 nan 0.000 0.446 92 A N -0.321 122.447 122.820 -0.086 0.000 1.933 92 A HA -0.153 4.171 4.320 0.008 0.000 0.218 92 A C 2.126 179.640 177.584 -0.116 0.000 1.175 92 A CA 1.751 53.730 52.037 -0.098 0.000 0.628 92 A CB -0.365 18.577 19.000 -0.096 0.000 0.814 92 A HN 0.556 nan 8.150 nan 0.000 0.444 93 K N -0.531 119.759 120.400 -0.183 0.000 2.031 93 K HA -0.028 4.297 4.320 0.008 0.000 0.205 93 K C 1.894 178.447 176.600 -0.079 0.000 1.049 93 K CA 1.289 57.476 56.287 -0.166 0.000 0.939 93 K CB -0.404 31.939 32.500 -0.261 0.000 0.717 93 K HN 0.285 nan 8.250 nan 0.000 0.438 94 V N 2.105 121.993 119.914 -0.043 0.000 2.392 94 V HA -0.189 3.936 4.120 0.008 0.000 0.249 94 V C 1.758 177.856 176.094 0.007 0.000 1.059 94 V CA 1.703 64.010 62.300 0.011 0.000 1.051 94 V CB -0.283 31.594 31.823 0.090 0.000 0.658 94 V HN 0.290 nan 8.190 nan 0.000 0.455 95 E N -0.625 119.568 120.200 -0.012 0.000 2.479 95 E HA 0.188 4.543 4.350 0.008 0.000 0.193 95 E C 1.687 178.277 176.600 -0.018 0.000 1.049 95 E CA 0.783 57.176 56.400 -0.013 0.000 0.870 95 E CB 0.459 30.143 29.700 -0.028 0.000 0.944 95 E HN 0.653 nan 8.360 nan 0.000 0.492 96 G N 1.704 110.490 108.800 -0.023 0.000 2.176 96 G HA2 -0.287 3.678 3.960 0.008 0.000 0.232 96 G HA3 -0.287 3.678 3.960 0.008 0.000 0.232 96 G C 0.392 175.278 174.900 -0.023 0.000 0.986 96 G CA -0.069 45.020 45.100 -0.019 0.000 0.643 96 G HN 0.323 nan 8.290 nan 0.000 0.522 97 Q N 0.753 120.533 119.800 -0.033 0.000 2.647 97 Q HA 0.283 4.627 4.340 0.008 0.000 0.400 97 Q C -2.650 173.329 176.000 -0.036 0.000 0.959 97 Q CA -1.820 53.966 55.803 -0.028 0.000 1.079 97 Q CB 1.317 30.038 28.738 -0.029 0.000 1.351 97 Q HN 0.310 nan 8.270 nan 0.000 0.411 98 P HA -0.063 nan 4.420 nan 0.000 0.264 98 P C -0.424 176.873 177.300 -0.005 0.000 1.183 98 P CA 0.296 63.359 63.100 -0.061 0.000 0.763 98 P CB 0.662 32.333 31.700 -0.048 0.000 0.807 99 K N 2.609 123.015 120.400 0.011 0.000 2.259 99 K HA 0.369 4.694 4.320 0.008 0.000 0.249 99 K C 0.118 176.852 176.600 0.223 0.000 0.942 99 K CA -0.885 55.466 56.287 0.106 0.000 0.816 99 K CB 1.871 34.405 32.500 0.057 0.000 1.155 99 K HN 0.335 nan 8.250 nan 0.000 0.428 100 K N 1.583 122.138 120.400 0.258 0.000 2.326 100 K HA 0.045 4.369 4.320 0.008 0.000 0.275 100 K C 1.352 178.128 176.600 0.292 0.000 1.018 100 K CA -0.384 56.065 56.287 0.271 0.000 0.962 100 K CB 0.573 33.189 32.500 0.194 0.000 0.953 100 K HN 0.259 nan 8.250 nan 0.000 0.475 101 L N 3.437 124.803 121.223 0.237 0.000 2.013 101 L HA -0.239 4.106 4.340 0.008 0.000 0.212 101 L C 1.763 178.615 176.870 -0.030 0.000 1.073 101 L CA 1.963 56.748 54.840 -0.091 0.000 0.753 101 L CB -0.383 41.566 42.059 -0.183 0.000 0.890 101 L HN 0.705 nan 8.230 nan 0.000 0.432 102 E N -1.741 118.507 120.200 0.079 0.000 2.077 102 E HA -0.280 4.075 4.350 0.008 0.000 0.193 102 E C 2.094 178.804 176.600 0.183 0.000 0.989 102 E CA 1.308 57.794 56.400 0.142 0.000 0.800 102 E CB -0.303 29.490 29.700 0.155 0.000 0.746 102 E HN 0.707 nan 8.360 nan 0.000 0.452 103 H N 0.073 119.182 119.070 0.065 0.000 2.353 103 H HA -0.103 4.457 4.556 0.007 0.000 0.300 103 H C 2.120 177.486 175.328 0.064 0.000 1.090 103 H CA 1.036 57.122 56.048 0.063 0.000 1.327 103 H CB 0.335 30.138 29.762 0.068 0.000 1.383 103 H HN -0.021 nan 8.280 nan 0.000 0.508 104 V N 1.101 121.073 119.914 0.098 0.000 2.427 104 V HA -0.244 3.881 4.120 0.008 0.000 0.248 104 V C 2.507 178.616 176.094 0.024 0.000 1.051 104 V CA 1.469 63.777 62.300 0.014 0.000 1.048 104 V CB -0.312 31.541 31.823 0.050 0.000 0.666 104 V HN 0.451 nan 8.190 nan 0.000 0.456 105 I N -0.430 120.161 120.570 0.035 0.000 2.252 105 I HA -0.223 3.952 4.170 0.008 0.000 0.245 105 I C 2.543 178.748 176.117 0.147 0.000 1.102 105 I CA 1.487 62.826 61.300 0.066 0.000 1.385 105 I CB -0.385 37.642 38.000 0.046 0.000 1.064 105 I HN 0.283 nan 8.210 nan 0.000 0.414 106 K N 0.352 120.849 120.400 0.161 0.000 2.063 106 K HA -0.162 4.163 4.320 0.008 0.000 0.208 106 K C 2.027 178.724 176.600 0.161 0.000 1.048 106 K CA 1.293 57.670 56.287 0.151 0.000 0.928 106 K CB -0.186 32.395 32.500 0.136 0.000 0.713 106 K HN 0.153 nan 8.250 nan 0.000 0.442 107 V N 0.989 120.981 119.914 0.130 0.000 2.453 107 V HA -0.181 3.943 4.120 0.008 0.000 0.247 107 V C 2.262 178.397 176.094 0.068 0.000 1.048 107 V CA 1.777 64.127 62.300 0.083 0.000 1.049 107 V CB -0.416 31.414 31.823 0.011 0.000 0.672 107 V HN 0.347 nan 8.190 nan 0.000 0.457 108 A N -0.785 122.073 122.820 0.064 0.000 1.908 108 A HA -0.308 4.017 4.320 0.008 0.000 0.218 108 A C 2.247 179.872 177.584 0.069 0.000 1.181 108 A CA 2.101 54.163 52.037 0.042 0.000 0.627 108 A CB -0.880 18.140 19.000 0.033 0.000 0.818 108 A HN 0.673 nan 8.150 nan 0.000 0.445 109 H N -0.703 118.405 119.070 0.064 0.000 2.293 109 H HA -0.126 4.434 4.556 0.007 0.000 0.300 109 H C 2.286 177.672 175.328 0.096 0.000 1.082 109 H CA 2.148 58.272 56.048 0.127 0.000 1.308 109 H CB -0.384 29.463 29.762 0.142 0.000 1.375 109 H HN 0.435 nan 8.280 nan 0.000 0.495 110 T N -0.181 114.505 114.554 0.220 0.000 2.881 110 T HA -0.112 4.242 4.350 0.008 0.000 0.270 110 T C 2.278 176.996 174.700 0.030 0.000 1.068 110 T CA 1.249 63.432 62.100 0.138 0.000 1.131 110 T CB -0.575 68.366 68.868 0.121 0.000 0.871 110 T HN 0.459 nan 8.240 nan 0.000 0.479 111 C N 0.210 119.506 119.300 -0.007 0.000 2.467 111 C HA 0.294 4.759 4.460 0.008 0.000 0.279 111 C C 2.462 177.374 174.990 -0.130 0.000 1.347 111 C CA 0.191 59.178 59.018 -0.051 0.000 1.748 111 C CB -0.904 26.810 27.740 -0.043 0.000 1.977 111 C HN 0.533 nan 8.230 nan 0.000 0.501 112 L N -1.253 119.825 121.223 -0.242 0.000 2.463 112 L HA 0.132 4.476 4.340 0.008 0.000 0.219 112 L C 0.502 176.934 176.870 -0.730 0.000 1.088 112 L CA 0.925 55.471 54.840 -0.490 0.000 0.849 112 L CB -0.106 41.575 42.059 -0.629 0.000 1.012 112 L HN 0.450 nan 8.230 nan 0.000 0.468 113 H N -1.266 117.687 119.070 -0.194 0.000 2.439 113 H HA 0.217 4.777 4.556 0.008 0.000 0.228 113 H C -1.985 173.290 175.328 -0.088 0.000 1.423 113 H CA -1.484 54.447 56.048 -0.195 0.000 1.386 113 H CB 0.645 30.167 29.762 -0.399 0.000 1.641 113 H HN -0.060 nan 8.280 nan 0.000 0.508 114 P HA -0.170 nan 4.420 nan 0.000 0.217 114 P C 1.520 178.857 177.300 0.062 0.000 1.148 114 P CA 1.387 64.510 63.100 0.039 0.000 0.828 114 P CB 0.566 32.273 31.700 0.012 0.000 0.783 115 Q N -1.020 118.818 119.800 0.063 0.000 2.391 115 Q HA 0.099 4.443 4.340 0.008 0.000 0.211 115 Q C 0.933 176.978 176.000 0.076 0.000 0.908 115 Q CA 0.485 56.322 55.803 0.057 0.000 0.920 115 Q CB -0.158 28.604 28.738 0.040 0.000 1.056 115 Q HN 0.468 nan 8.270 nan 0.000 0.523 116 E N 0.958 121.223 120.200 0.108 0.000 2.451 116 E HA 0.135 4.490 4.350 0.008 0.000 0.256 116 E C -0.463 176.242 176.600 0.176 0.000 1.294 116 E CA 0.105 56.585 56.400 0.134 0.000 1.005 116 E CB 0.495 30.279 29.700 0.140 0.000 0.990 116 E HN -0.120 nan 8.360 nan 0.000 0.505 117 S N 0.507 116.295 115.700 0.146 0.000 2.473 117 S HA 0.249 4.724 4.470 0.008 0.000 0.307 117 S C -0.850 173.718 174.600 -0.054 0.000 1.094 117 S CA -0.854 57.378 58.200 0.052 0.000 1.070 117 S CB 0.450 63.656 63.200 0.010 0.000 1.019 117 S HN 0.240 nan 8.310 nan 0.000 0.480 118 L N 6.186 127.329 121.223 -0.134 0.000 2.700 118 L HA 0.169 4.514 4.340 0.008 0.000 0.276 118 L C -1.858 174.864 176.870 -0.247 0.000 1.200 118 L CA -0.532 54.131 54.840 -0.294 0.000 0.951 118 L CB -0.957 40.989 42.059 -0.188 0.000 1.226 118 L HN 0.503 nan 8.230 nan 0.000 0.489 119 P HA 0.017 nan 4.420 nan 0.000 0.269 119 P C -0.622 176.546 177.300 -0.219 0.000 1.215 119 P CA -0.532 62.469 63.100 -0.165 0.000 0.780 119 P CB 0.356 32.015 31.700 -0.069 0.000 0.898 120 D N 0.701 121.010 120.400 -0.151 0.000 2.451 120 D HA -0.048 4.597 4.640 0.008 0.000 0.254 120 D C 0.969 177.109 176.300 -0.266 0.000 1.204 120 D CA 0.397 54.296 54.000 -0.168 0.000 0.896 120 D CB 0.240 40.986 40.800 -0.089 0.000 1.136 120 D HN 0.343 nan 8.370 nan 0.000 0.499 121 T N 1.459 115.771 114.554 -0.403 0.000 3.155 121 T HA -0.070 4.284 4.350 0.008 0.000 0.264 121 T C 1.352 175.940 174.700 -0.187 0.000 1.160 121 T CA 0.680 62.394 62.100 -0.643 0.000 1.075 121 T CB -0.092 68.456 68.868 -0.533 0.000 0.921 121 T HN 0.441 nan 8.240 nan 0.000 0.533 122 R N 1.178 121.627 120.500 -0.085 0.000 2.365 122 R HA 0.235 4.580 4.340 0.008 0.000 0.223 122 R C 0.896 177.219 176.300 0.040 0.000 0.899 122 R CA 0.135 56.237 56.100 0.002 0.000 1.059 122 R CB 0.431 30.720 30.300 -0.019 0.000 1.086 122 R HN 0.512 nan 8.270 nan 0.000 0.522 123 S N 0.818 116.544 115.700 0.045 0.000 2.584 123 S HA 0.062 4.537 4.470 0.008 0.000 0.270 123 S C 0.873 175.523 174.600 0.082 0.000 1.346 123 S CA -0.541 57.691 58.200 0.054 0.000 1.018 123 S CB 1.193 64.419 63.200 0.043 0.000 0.899 123 S HN 0.064 nan 8.310 nan 0.000 0.542 124 E N 0.824 121.052 120.200 0.047 0.000 2.427 124 E HA -0.013 4.341 4.350 0.008 0.000 0.196 124 E C 1.996 178.615 176.600 0.031 0.000 1.028 124 E CA 0.833 57.253 56.400 0.034 0.000 0.864 124 E CB -0.337 29.373 29.700 0.017 0.000 0.813 124 E HN 0.788 nan 8.360 nan 0.000 0.514 125 A N 0.498 123.347 122.820 0.048 0.000 1.874 125 A HA -0.155 4.170 4.320 0.008 0.000 0.214 125 A C 2.052 179.672 177.584 0.060 0.000 1.189 125 A CA 0.929 52.992 52.037 0.043 0.000 0.615 125 A CB -0.648 18.378 19.000 0.044 0.000 0.830 125 A HN 0.326 nan 8.150 nan 0.000 0.443 126 Y N 0.640 120.925 120.300 -0.024 0.000 2.163 126 Y HA -0.103 4.452 4.550 0.007 0.000 0.288 126 Y C 1.929 177.813 175.900 -0.026 0.000 1.136 126 Y CA 1.582 59.665 58.100 -0.028 0.000 1.147 126 Y CB -0.331 38.104 38.460 -0.042 0.000 0.987 126 Y HN 0.169 nan 8.280 nan 0.000 0.509 127 L N 0.386 121.591 121.223 -0.030 0.000 2.089 127 L HA -0.302 4.042 4.340 0.008 0.000 0.213 127 L C 2.485 179.249 176.870 -0.176 0.000 1.079 127 L CA 2.050 56.816 54.840 -0.124 0.000 0.758 127 L CB -0.644 41.417 42.059 0.004 0.000 0.891 127 L HN 0.359 nan 8.230 nan 0.000 0.433 128 Q N 0.565 120.294 119.800 -0.118 0.000 2.123 128 Q HA -0.218 4.127 4.340 0.008 0.000 0.199 128 Q C 2.108 178.029 176.000 -0.132 0.000 0.966 128 Q CA 1.667 57.412 55.803 -0.096 0.000 0.845 128 Q CB -0.149 28.560 28.738 -0.049 0.000 0.907 128 Q HN 0.640 nan 8.270 nan 0.000 0.439 129 Q N -0.948 118.750 119.800 -0.171 0.000 2.472 129 Q HA -0.006 4.339 4.340 0.008 0.000 0.208 129 Q C 1.286 177.140 176.000 -0.242 0.000 0.958 129 Q CA 0.956 56.664 55.803 -0.158 0.000 0.932 129 Q CB 0.190 28.875 28.738 -0.087 0.000 1.007 129 Q HN 0.259 nan 8.270 nan 0.000 0.508 130 V N 1.030 120.726 119.914 -0.364 0.000 2.346 130 V HA -0.180 3.945 4.120 0.008 0.000 0.244 130 V C 2.375 178.337 176.094 -0.219 0.000 1.037 130 V CA 1.427 63.519 62.300 -0.346 0.000 1.029 130 V CB -0.293 31.279 31.823 -0.418 0.000 0.663 130 V HN 0.333 nan 8.190 nan 0.000 0.454 131 Q N -0.045 119.653 119.800 -0.169 0.000 2.135 131 Q HA -0.224 4.121 4.340 0.008 0.000 0.204 131 Q C 1.990 177.938 176.000 -0.086 0.000 0.981 131 Q CA 1.621 57.361 55.803 -0.105 0.000 0.856 131 Q CB -0.563 28.130 28.738 -0.076 0.000 0.902 131 Q HN 0.623 nan 8.270 nan 0.000 0.425 132 D N 0.225 120.570 120.400 -0.092 0.000 2.144 132 D HA -0.114 4.531 4.640 0.008 0.000 0.200 132 D C 1.971 178.230 176.300 -0.068 0.000 0.978 132 D CA 0.459 54.423 54.000 -0.061 0.000 0.833 132 D CB -0.084 40.685 40.800 -0.051 0.000 0.961 132 D HN 0.200 nan 8.370 nan 0.000 0.470 133 L N 0.275 121.427 121.223 -0.118 0.000 2.109 133 L HA -0.102 4.242 4.340 0.008 0.000 0.207 133 L C 2.183 178.971 176.870 -0.137 0.000 1.086 133 L CA 0.639 55.390 54.840 -0.148 0.000 0.760 133 L CB 0.094 42.011 42.059 -0.238 0.000 0.910 133 L HN -0.153 nan 8.230 nan 0.000 0.437 134 V N 0.259 120.095 119.914 -0.129 0.000 2.427 134 V HA -0.296 3.829 4.120 0.008 0.000 0.248 134 V C 2.356 178.437 176.094 -0.021 0.000 1.051 134 V CA 1.920 64.183 62.300 -0.062 0.000 1.048 134 V CB -0.273 31.518 31.823 -0.053 0.000 0.666 134 V HN 0.378 nan 8.190 nan 0.000 0.456 135 I N -0.601 119.955 120.570 -0.023 0.000 2.208 135 I HA -0.283 3.892 4.170 0.008 0.000 0.245 135 I C 2.320 178.440 176.117 0.004 0.000 1.097 135 I CA 1.646 62.948 61.300 0.003 0.000 1.363 135 I CB -0.251 37.757 38.000 0.014 0.000 1.051 135 I HN 0.266 nan 8.210 nan 0.000 0.413 136 L N 0.243 121.457 121.223 -0.014 0.000 2.093 136 L HA -0.213 4.131 4.340 0.008 0.000 0.208 136 L C 2.645 179.447 176.870 -0.114 0.000 1.085 136 L CA 1.291 56.099 54.840 -0.053 0.000 0.755 136 L CB -0.453 41.563 42.059 -0.071 0.000 0.904 136 L HN 0.295 nan 8.230 nan 0.000 0.435 137 E N -0.675 119.484 120.200 -0.068 0.000 2.110 137 E HA -0.250 4.104 4.350 0.008 0.000 0.193 137 E C 2.275 178.817 176.600 -0.097 0.000 0.988 137 E CA 1.424 57.789 56.400 -0.058 0.000 0.804 137 E CB 0.083 29.832 29.700 0.082 0.000 0.745 137 E HN 0.310 nan 8.360 nan 0.000 0.458 138 S N 0.020 115.690 115.700 -0.050 0.000 2.383 138 S HA -0.082 4.392 4.470 0.008 0.000 0.227 138 S C 1.971 176.525 174.600 -0.077 0.000 1.026 138 S CA 0.808 58.981 58.200 -0.044 0.000 0.981 138 S CB -0.167 63.042 63.200 0.015 0.000 0.818 138 S HN 0.303 nan 8.310 nan 0.000 0.472 139 I N 1.082 121.615 120.570 -0.062 0.000 2.315 139 I HA -0.150 4.025 4.170 0.008 0.000 0.248 139 I C 2.012 178.091 176.117 -0.064 0.000 1.117 139 I CA 1.046 62.313 61.300 -0.054 0.000 1.404 139 I CB -0.329 37.648 38.000 -0.038 0.000 1.071 139 I HN 0.326 nan 8.210 nan 0.000 0.419 140 I N 0.506 120.993 120.570 -0.139 0.000 2.179 140 I HA -0.308 3.867 4.170 0.008 0.000 0.242 140 I C 2.490 178.441 176.117 -0.277 0.000 1.088 140 I CA 1.460 62.657 61.300 -0.172 0.000 1.357 140 I CB -0.353 37.419 38.000 -0.378 0.000 1.051 140 I HN 0.192 nan 8.210 nan 0.000 0.409 141 L N 0.183 121.160 121.223 -0.410 0.000 1.989 141 L HA -0.281 4.064 4.340 0.008 0.000 0.211 141 L C 2.765 179.212 176.870 -0.704 0.000 1.071 141 L CA 1.717 56.100 54.840 -0.761 0.000 0.749 141 L CB -0.662 40.775 42.059 -1.036 0.000 0.890 141 L HN 0.327 nan 8.230 nan 0.000 0.431 142 Q N -0.966 118.619 119.800 -0.359 0.000 2.084 142 Q HA -0.172 4.173 4.340 0.008 0.000 0.202 142 Q C 2.150 178.127 176.000 -0.039 0.000 0.978 142 Q CA 1.958 57.715 55.803 -0.077 0.000 0.844 142 Q CB -0.347 28.406 28.738 0.025 0.000 0.898 142 Q HN 0.482 nan 8.270 nan 0.000 0.426 143 T N 1.677 116.184 114.554 -0.078 0.000 2.746 143 T HA -0.086 4.269 4.350 0.008 0.000 0.267 143 T C 1.655 176.403 174.700 0.079 0.000 1.039 143 T CA 0.932 63.001 62.100 -0.052 0.000 1.142 143 T CB -0.114 68.641 68.868 -0.187 0.000 0.866 143 T HN 0.204 nan 8.240 nan 0.000 0.444 144 L N 0.575 121.779 121.223 -0.032 0.000 2.599 144 L HA 0.238 4.583 4.340 0.008 0.000 0.230 144 L C 1.813 178.784 176.870 0.168 0.000 1.141 144 L CA 0.196 55.033 54.840 -0.005 0.000 0.877 144 L CB -0.832 41.013 42.059 -0.356 0.000 1.009 144 L HN 0.445 nan 8.230 nan 0.000 0.447 145 G N 0.043 108.925 108.800 0.136 0.000 2.283 145 G HA2 -0.352 3.613 3.960 0.008 0.000 0.280 145 G HA3 -0.352 3.613 3.960 0.008 0.000 0.280 145 G C 0.403 175.484 174.900 0.302 0.000 1.029 145 G CA 0.249 45.489 45.100 0.234 0.000 0.840 145 G HN 0.404 nan 8.290 nan 0.000 0.505 146 F N -1.772 118.177 119.950 -0.002 0.000 3.006 146 F HA -0.195 4.336 4.527 0.008 0.000 0.289 146 F C 1.038 176.818 175.800 -0.034 0.000 0.772 146 F CA 1.639 59.617 58.000 -0.037 0.000 1.162 146 F CB -1.226 37.763 39.000 -0.017 0.000 1.382 146 F HN 0.569 nan 8.300 nan 0.000 0.406 147 E N 1.455 121.699 120.200 0.074 0.000 1.893 147 E HA 0.347 4.701 4.350 0.008 0.000 0.269 147 E C 0.636 177.194 176.600 -0.069 0.000 1.129 147 E CA -0.149 56.284 56.400 0.055 0.000 0.904 147 E CB 0.030 29.819 29.700 0.148 0.000 1.077 147 E HN 0.538 nan 8.360 nan 0.000 0.407 148 L N 2.921 124.129 121.223 -0.026 0.000 2.766 148 L HA 0.197 4.542 4.340 0.008 0.000 0.242 148 L C 0.233 177.192 176.870 0.148 0.000 1.136 148 L CA -0.135 54.702 54.840 -0.005 0.000 0.933 148 L CB 0.664 42.698 42.059 -0.042 0.000 1.241 148 L HN 0.289 nan 8.230 nan 0.000 0.522 149 T N 2.971 117.577 114.554 0.086 0.000 2.727 149 T HA 0.421 4.776 4.350 0.008 0.000 0.298 149 T C 0.020 174.745 174.700 0.040 0.000 0.942 149 T CA -0.022 62.120 62.100 0.071 0.000 0.997 149 T CB 1.247 70.152 68.868 0.062 0.000 0.917 149 T HN -0.106 nan 8.240 nan 0.000 0.487 150 I N 3.082 123.648 120.570 -0.008 0.000 2.404 150 I HA 0.370 4.545 4.170 0.008 0.000 0.293 150 I C 0.093 176.090 176.117 -0.200 0.000 0.992 150 I CA -0.995 60.225 61.300 -0.134 0.000 1.149 150 I CB 1.793 39.634 38.000 -0.265 0.000 1.315 150 I HN 0.524 nan 8.210 nan 0.000 0.446 151 D N 5.384 125.700 120.400 -0.139 0.000 2.232 151 D HA 0.295 4.940 4.640 0.008 0.000 0.242 151 D C -0.476 175.761 176.300 -0.104 0.000 1.093 151 D CA 0.010 53.991 54.000 -0.033 0.000 0.845 151 D CB 0.772 41.655 40.800 0.137 0.000 1.124 151 D HN 0.302 nan 8.370 nan 0.000 0.467 152 H N 3.335 122.534 119.070 0.216 0.000 2.533 152 H HA 0.249 4.811 4.556 0.009 0.000 0.343 152 H C -1.626 173.935 175.328 0.389 0.000 1.160 152 H CA -1.916 54.298 56.048 0.276 0.000 1.218 152 H CB 1.604 31.501 29.762 0.225 0.000 1.566 152 H HN 0.276 nan 8.280 nan 0.000 0.522 153 P HA -0.140 nan 4.420 nan 0.000 0.219 153 P C 0.781 178.268 177.300 0.312 0.000 1.146 153 P CA 1.350 64.660 63.100 0.349 0.000 0.808 153 P CB 0.255 32.068 31.700 0.187 0.000 0.779 154 H N -1.506 117.718 119.070 0.255 0.000 2.353 154 H HA -0.086 4.474 4.556 0.006 0.000 0.300 154 H C 1.962 177.413 175.328 0.206 0.000 1.090 154 H CA 1.864 58.044 56.048 0.220 0.000 1.327 154 H CB -1.645 28.293 29.762 0.293 0.000 1.383 154 H HN 0.031 nan 8.280 nan 0.000 0.508 155 T N 0.393 115.134 114.554 0.313 0.000 2.685 155 T HA -0.200 4.155 4.350 0.008 0.000 0.268 155 T C 1.297 175.968 174.700 -0.048 0.000 1.034 155 T CA 1.702 63.844 62.100 0.069 0.000 1.149 155 T CB -0.264 68.536 68.868 -0.113 0.000 0.860 155 T HN 0.642 nan 8.240 nan 0.000 0.449 156 H N -0.576 118.585 119.070 0.151 0.000 2.539 156 H HA 0.277 4.838 4.556 0.008 0.000 0.269 156 H C 2.122 177.500 175.328 0.083 0.000 0.980 156 H CA 0.053 56.173 56.048 0.120 0.000 1.152 156 H CB 0.124 29.960 29.762 0.122 0.000 1.407 156 H HN 0.226 nan 8.280 nan 0.000 0.564 157 V N 0.867 120.847 119.914 0.110 0.000 2.346 157 V HA -0.180 3.945 4.120 0.008 0.000 0.244 157 V C 2.617 178.695 176.094 -0.026 0.000 1.037 157 V CA 1.330 63.589 62.300 -0.068 0.000 1.029 157 V CB -0.284 31.266 31.823 -0.455 0.000 0.663 157 V HN 0.272 nan 8.190 nan 0.000 0.454 158 V N 0.131 120.091 119.914 0.077 0.000 2.469 158 V HA -0.291 3.834 4.120 0.008 0.000 0.251 158 V C 2.402 178.558 176.094 0.104 0.000 1.064 158 V CA 2.288 64.670 62.300 0.137 0.000 1.066 158 V CB -0.585 31.358 31.823 0.199 0.000 0.667 158 V HN 0.590 nan 8.190 nan 0.000 0.461 159 K N 0.193 120.661 120.400 0.113 0.000 2.152 159 K HA -0.150 4.175 4.320 0.008 0.000 0.206 159 K C 1.769 178.457 176.600 0.146 0.000 1.048 159 K CA 1.768 58.132 56.287 0.128 0.000 0.933 159 K CB -0.446 32.148 32.500 0.157 0.000 0.721 159 K HN 0.827 nan 8.250 nan 0.000 0.447 160 C N -1.272 118.116 119.300 0.147 0.000 3.115 160 C HA 0.315 4.779 4.460 0.008 0.000 0.277 160 C C 1.747 176.765 174.990 0.047 0.000 1.460 160 C CA -0.297 58.824 59.018 0.171 0.000 1.789 160 C CB -0.891 27.038 27.740 0.314 0.000 2.674 160 C HN 0.323 nan 8.230 nan 0.000 0.582 161 T N -1.713 112.856 114.554 0.024 0.000 2.990 161 T HA -0.009 4.345 4.350 0.008 0.000 0.250 161 T C 1.713 176.425 174.700 0.020 0.000 1.041 161 T CA 0.972 63.062 62.100 -0.016 0.000 1.010 161 T CB -0.337 68.517 68.868 -0.023 0.000 1.003 161 T HN 0.750 nan 8.240 nan 0.000 0.499 162 Q N 1.024 120.853 119.800 0.049 0.000 2.331 162 Q HA 0.204 4.549 4.340 0.008 0.000 0.203 162 Q C 1.937 177.975 176.000 0.064 0.000 0.944 162 Q CA 0.479 56.313 55.803 0.052 0.000 0.892 162 Q CB -0.463 28.308 28.738 0.055 0.000 0.983 162 Q HN 0.433 nan 8.270 nan 0.000 0.482 163 L N 1.612 122.886 121.223 0.084 0.000 2.610 163 L HA 0.030 4.374 4.340 0.008 0.000 0.232 163 L C 1.255 178.197 176.870 0.121 0.000 1.149 163 L CA 0.379 55.289 54.840 0.117 0.000 0.872 163 L CB 0.375 42.554 42.059 0.200 0.000 0.992 163 L HN 0.272 nan 8.230 nan 0.000 0.447 164 V N -5.163 114.801 119.914 0.084 0.000 3.166 164 V HA 0.274 4.398 4.120 0.008 0.000 0.332 164 V C 1.001 177.215 176.094 0.200 0.000 1.434 164 V CA -0.592 61.780 62.300 0.121 0.000 1.121 164 V CB 0.085 31.924 31.823 0.025 0.000 1.062 164 V HN 0.333 nan 8.190 nan 0.000 0.489 165 R N 0.677 121.248 120.500 0.119 0.000 3.591 165 R HA -0.210 4.134 4.340 0.008 0.000 0.268 165 R C 0.835 177.158 176.300 0.038 0.000 1.102 165 R CA 0.686 56.841 56.100 0.092 0.000 0.732 165 R CB -1.826 28.546 30.300 0.120 0.000 1.117 165 R HN 0.987 nan 8.270 nan 0.000 0.472 166 A N 1.201 124.012 122.820 -0.016 0.000 2.520 166 A HA 0.286 4.611 4.320 0.008 0.000 0.235 166 A C 1.035 178.449 177.584 -0.283 0.000 1.065 166 A CA 0.377 52.260 52.037 -0.257 0.000 0.764 166 A CB 0.308 19.188 19.000 -0.201 0.000 1.002 166 A HN 0.490 nan 8.150 nan 0.000 0.502 167 S N 1.726 117.152 115.700 -0.457 0.000 2.598 167 S HA 0.115 4.589 4.470 0.008 0.000 0.256 167 S C 0.861 175.357 174.600 -0.173 0.000 1.350 167 S CA 0.340 58.362 58.200 -0.296 0.000 0.984 167 S CB 0.371 63.365 63.200 -0.344 0.000 0.930 167 S HN 0.651 nan 8.310 nan 0.000 0.577 168 K N 0.310 120.644 120.400 -0.110 0.000 2.147 168 K HA -0.103 4.222 4.320 0.008 0.000 0.205 168 K C 1.389 177.965 176.600 -0.040 0.000 1.049 168 K CA 1.525 57.782 56.287 -0.051 0.000 0.936 168 K CB -0.294 32.184 32.500 -0.037 0.000 0.722 168 K HN 0.546 nan 8.250 nan 0.000 0.446 169 D N 1.048 121.400 120.400 -0.080 0.000 2.117 169 D HA -0.142 4.502 4.640 0.008 0.000 0.198 169 D C 1.842 178.110 176.300 -0.054 0.000 0.982 169 D CA 0.805 54.768 54.000 -0.062 0.000 0.828 169 D CB -0.166 40.580 40.800 -0.090 0.000 0.967 169 D HN 0.011 nan 8.370 nan 0.000 0.464 170 L N 0.898 122.046 121.223 -0.124 0.000 2.046 170 L HA -0.078 4.267 4.340 0.008 0.000 0.208 170 L C 2.151 179.003 176.870 -0.031 0.000 1.077 170 L CA 1.566 56.342 54.840 -0.107 0.000 0.747 170 L CB -0.649 41.262 42.059 -0.247 0.000 0.896 170 L HN -0.038 nan 8.230 nan 0.000 0.432 171 A N -1.274 121.543 122.820 -0.005 0.000 1.877 171 A HA -0.264 4.060 4.320 0.008 0.000 0.216 171 A C 2.208 179.957 177.584 0.275 0.000 1.186 171 A CA 1.845 53.945 52.037 0.104 0.000 0.620 171 A CB -0.606 18.491 19.000 0.163 0.000 0.822 171 A HN 0.620 nan 8.150 nan 0.000 0.443 172 Q N -1.068 118.863 119.800 0.218 0.000 2.224 172 Q HA -0.112 4.232 4.340 0.008 0.000 0.203 172 Q C 2.032 178.168 176.000 0.226 0.000 0.970 172 Q CA 1.684 57.637 55.803 0.249 0.000 0.865 172 Q CB -0.279 28.525 28.738 0.110 0.000 0.922 172 Q HN 0.681 nan 8.270 nan 0.000 0.445 173 T N 0.117 114.744 114.554 0.122 0.000 2.857 173 T HA -0.074 4.281 4.350 0.008 0.000 0.266 173 T C 2.033 176.818 174.700 0.140 0.000 1.048 173 T CA 1.183 63.330 62.100 0.078 0.000 1.139 173 T CB -0.036 68.848 68.868 0.028 0.000 0.874 173 T HN 0.178 nan 8.240 nan 0.000 0.455 174 S N 0.524 116.269 115.700 0.075 0.000 2.382 174 S HA -0.067 4.408 4.470 0.008 0.000 0.228 174 S C 1.716 176.264 174.600 -0.087 0.000 1.027 174 S CA 1.009 59.187 58.200 -0.035 0.000 0.991 174 S CB -0.425 62.673 63.200 -0.170 0.000 0.823 174 S HN 0.561 nan 8.310 nan 0.000 0.469 175 Y N 0.438 120.774 120.300 0.059 0.000 2.242 175 Y HA -0.047 4.509 4.550 0.009 0.000 0.291 175 Y C 2.078 178.026 175.900 0.080 0.000 1.137 175 Y CA 0.978 59.103 58.100 0.042 0.000 1.181 175 Y CB -0.601 37.938 38.460 0.132 0.000 0.989 175 Y HN 0.331 nan 8.280 nan 0.000 0.527 176 F N 0.030 120.057 119.950 0.128 0.000 2.134 176 F HA -0.285 4.247 4.527 0.009 0.000 0.299 176 F C 2.098 177.887 175.800 -0.018 0.000 1.097 176 F CA 1.409 59.436 58.000 0.044 0.000 1.264 176 F CB -0.214 38.792 39.000 0.009 0.000 1.001 176 F HN -0.087 nan 8.300 nan 0.000 0.479 177 M N 0.825 120.549 119.600 0.207 0.000 2.117 177 M HA -0.158 4.327 4.480 0.008 0.000 0.262 177 M C 2.545 178.806 176.300 -0.065 0.000 1.065 177 M CA 1.589 56.914 55.300 0.041 0.000 1.114 177 M CB -2.022 30.631 32.600 0.089 0.000 1.361 177 M HN 0.395 nan 8.290 nan 0.000 0.408 178 A N 0.123 122.882 122.820 -0.101 0.000 1.858 178 A HA -0.148 4.177 4.320 0.008 0.000 0.216 178 A C 2.354 179.917 177.584 -0.036 0.000 1.190 178 A CA 2.417 54.336 52.037 -0.197 0.000 0.617 178 A CB -1.256 17.322 19.000 -0.704 0.000 0.827 178 A HN 0.466 nan 8.150 nan 0.000 0.443 179 T N 0.548 115.137 114.554 0.059 0.000 2.788 179 T HA -0.115 4.239 4.350 0.008 0.000 0.268 179 T C 1.770 176.461 174.700 -0.015 0.000 1.044 179 T CA 1.435 63.625 62.100 0.149 0.000 1.139 179 T CB -0.375 68.547 68.868 0.090 0.000 0.867 179 T HN 0.472 nan 8.240 nan 0.000 0.454 180 N N 1.037 119.592 118.700 -0.242 0.000 2.354 180 N HA -0.039 4.705 4.740 0.008 0.000 0.179 180 N C 2.236 177.675 175.510 -0.118 0.000 1.021 180 N CA 1.154 54.022 53.050 -0.304 0.000 0.887 180 N CB -0.207 37.936 38.487 -0.573 0.000 0.974 180 N HN 0.529 nan 8.380 nan 0.000 0.437 181 S N 0.892 116.549 115.700 -0.072 0.000 2.382 181 S HA -0.036 4.438 4.470 0.008 0.000 0.228 181 S C 2.126 176.717 174.600 -0.015 0.000 1.027 181 S CA 0.583 58.731 58.200 -0.087 0.000 0.991 181 S CB -0.589 62.623 63.200 0.021 0.000 0.823 181 S HN 0.197 nan 8.310 nan 0.000 0.469 182 L N 0.312 121.608 121.223 0.122 0.000 2.093 182 L HA -0.048 4.296 4.340 0.008 0.000 0.208 182 L C 2.776 179.778 176.870 0.220 0.000 1.085 182 L CA 1.614 56.572 54.840 0.197 0.000 0.755 182 L CB -0.578 41.614 42.059 0.222 0.000 0.904 182 L HN 0.344 nan 8.230 nan 0.000 0.435 183 H N -0.792 118.294 119.070 0.027 0.000 2.363 183 H HA -0.016 4.546 4.556 0.009 0.000 0.301 183 H C 1.987 177.316 175.328 0.000 0.000 1.074 183 H CA 1.294 57.343 56.048 0.003 0.000 1.354 183 H CB 0.122 29.846 29.762 -0.063 0.000 1.397 183 H HN 0.173 nan 8.280 nan 0.000 0.516 184 L N -0.538 120.731 121.223 0.077 0.000 2.515 184 L HA 0.172 4.517 4.340 0.008 0.000 0.223 184 L C 0.891 177.706 176.870 -0.092 0.000 1.079 184 L CA 0.412 55.238 54.840 -0.022 0.000 0.857 184 L CB 0.265 42.276 42.059 -0.080 0.000 1.050 184 L HN 0.263 nan 8.230 nan 0.000 0.476 185 T N -4.297 110.157 114.554 -0.166 0.000 2.807 185 T HA 0.331 4.685 4.350 0.008 0.000 0.277 185 T C 0.538 175.121 174.700 -0.195 0.000 1.006 185 T CA 0.105 62.020 62.100 -0.309 0.000 1.006 185 T CB 1.768 70.075 68.868 -0.934 0.000 1.274 185 T HN 0.001 nan 8.240 nan 0.000 0.569 186 T N -1.254 113.209 114.554 -0.152 0.000 3.266 186 T HA 0.299 4.654 4.350 0.008 0.000 0.278 186 T C 0.681 175.452 174.700 0.119 0.000 1.010 186 T CA -0.552 61.468 62.100 -0.132 0.000 0.909 186 T CB -0.666 68.179 68.868 -0.037 0.000 1.122 186 T HN 0.370 nan 8.240 nan 0.000 0.536 187 F N 3.174 123.164 119.950 0.068 0.000 2.192 187 F HA -0.099 4.432 4.527 0.007 0.000 0.301 187 F C 2.706 178.622 175.800 0.193 0.000 1.079 187 F CA 0.839 58.977 58.000 0.230 0.000 1.303 187 F CB -1.258 37.901 39.000 0.266 0.000 1.024 187 F HN 0.477 nan 8.300 nan 0.000 0.494 188 S N -0.373 115.488 115.700 0.267 0.000 2.500 188 S HA -0.103 4.371 4.470 0.008 0.000 0.239 188 S C 1.730 176.416 174.600 0.145 0.000 0.989 188 S CA 0.796 59.119 58.200 0.205 0.000 0.951 188 S CB -0.732 62.537 63.200 0.116 0.000 0.759 188 S HN 0.459 nan 8.310 nan 0.000 0.523 189 L N -0.152 121.149 121.223 0.130 0.000 2.616 189 L HA 0.251 4.596 4.340 0.008 0.000 0.229 189 L C 2.279 179.322 176.870 0.288 0.000 1.110 189 L CA 0.216 55.174 54.840 0.197 0.000 0.884 189 L CB -0.114 42.053 42.059 0.180 0.000 1.115 189 L HN 0.361 nan 8.230 nan 0.000 0.481 190 Q N -1.385 118.513 119.800 0.164 0.000 2.404 190 Q HA 0.179 4.524 4.340 0.008 0.000 0.262 190 Q C -0.591 175.154 176.000 -0.425 0.000 0.846 190 Q CA 0.276 55.943 55.803 -0.227 0.000 0.978 190 Q CB 0.955 29.256 28.738 -0.728 0.000 1.156 190 Q HN 0.252 nan 8.270 nan 0.000 0.548 191 Y N 1.117 121.564 120.300 0.243 0.000 2.462 191 Y HA 0.287 4.842 4.550 0.008 0.000 0.346 191 Y C 0.357 176.299 175.900 0.070 0.000 0.976 191 Y CA -1.422 56.695 58.100 0.028 0.000 1.044 191 Y CB 1.331 39.739 38.460 -0.086 0.000 1.230 191 Y HN -0.094 nan 8.280 nan 0.000 0.455 192 T N -0.570 113.958 114.554 -0.043 0.000 2.906 192 T HA 0.055 4.410 4.350 0.008 0.000 0.320 192 T C -2.024 172.714 174.700 0.063 0.000 1.088 192 T CA -1.130 60.941 62.100 -0.050 0.000 1.120 192 T CB 0.888 69.651 68.868 -0.174 0.000 1.000 192 T HN 0.390 nan 8.240 nan 0.000 0.550 193 P HA -0.024 nan 4.420 nan 0.000 0.216 193 P C -1.499 175.722 177.300 -0.131 0.000 1.150 193 P CA 1.094 64.233 63.100 0.065 0.000 0.843 193 P CB -1.060 30.727 31.700 0.145 0.000 0.787 194 P HA -0.114 nan 4.420 nan 0.000 0.216 194 P C 1.626 178.857 177.300 -0.114 0.000 1.153 194 P CA 1.102 63.972 63.100 -0.383 0.000 0.848 194 P CB -0.480 31.010 31.700 -0.349 0.000 0.787 195 V N -0.350 119.505 119.914 -0.098 0.000 2.295 195 V HA -0.205 3.920 4.120 0.008 0.000 0.246 195 V C 2.497 178.535 176.094 -0.094 0.000 1.049 195 V CA 1.767 64.001 62.300 -0.109 0.000 1.024 195 V CB -1.310 30.436 31.823 -0.128 0.000 0.648 195 V HN -0.040 nan 8.190 nan 0.000 0.447 196 V N 0.270 120.174 119.914 -0.017 0.000 2.392 196 V HA -0.285 3.840 4.120 0.008 0.000 0.249 196 V C 2.693 178.826 176.094 0.065 0.000 1.059 196 V CA 2.030 64.359 62.300 0.049 0.000 1.051 196 V CB -1.053 30.886 31.823 0.193 0.000 0.658 196 V HN 0.577 nan 8.190 nan 0.000 0.455 197 A N -1.222 121.637 122.820 0.065 0.000 1.933 197 A HA -0.259 4.065 4.320 0.008 0.000 0.218 197 A C 2.355 180.022 177.584 0.138 0.000 1.175 197 A CA 2.188 54.274 52.037 0.082 0.000 0.628 197 A CB -1.024 18.050 19.000 0.123 0.000 0.814 197 A HN 0.605 nan 8.150 nan 0.000 0.444 198 C N -1.398 117.996 119.300 0.157 0.000 2.453 198 C HA -0.063 4.402 4.460 0.008 0.000 0.277 198 C C 2.698 177.842 174.990 0.256 0.000 1.262 198 C CA 0.959 60.157 59.018 0.300 0.000 1.718 198 C CB -1.279 26.508 27.740 0.078 0.000 2.031 198 C HN 0.463 nan 8.230 nan 0.000 0.480 199 V N 0.175 120.126 119.914 0.062 0.000 2.380 199 V HA -0.318 3.807 4.120 0.008 0.000 0.251 199 V C 2.446 178.642 176.094 0.170 0.000 1.063 199 V CA 2.345 64.681 62.300 0.060 0.000 1.055 199 V CB -0.848 30.948 31.823 -0.045 0.000 0.657 199 V HN 0.710 nan 8.190 nan 0.000 0.455 200 C N -0.493 118.891 119.300 0.140 0.000 2.466 200 C HA -0.061 4.404 4.460 0.008 0.000 0.278 200 C C 2.558 177.610 174.990 0.103 0.000 1.288 200 C CA 0.259 59.340 59.018 0.104 0.000 1.722 200 C CB -0.842 26.913 27.740 0.025 0.000 2.017 200 C HN 0.481 nan 8.230 nan 0.000 0.488 201 I N 0.909 121.548 120.570 0.116 0.000 2.142 201 I HA -0.178 3.997 4.170 0.008 0.000 0.240 201 I C 2.339 178.551 176.117 0.157 0.000 1.078 201 I CA 1.967 63.293 61.300 0.043 0.000 1.343 201 I CB -1.954 35.960 38.000 -0.144 0.000 1.046 201 I HN 0.427 nan 8.210 nan 0.000 0.405 202 H N 0.877 120.120 119.070 0.288 0.000 2.390 202 H HA -0.202 4.359 4.556 0.008 0.000 0.298 202 H C 2.000 177.460 175.328 0.219 0.000 1.106 202 H CA 1.914 58.173 56.048 0.351 0.000 1.297 202 H CB -0.114 29.829 29.762 0.303 0.000 1.375 202 H HN 0.211 nan 8.280 nan 0.000 0.509 203 L N -0.348 120.983 121.223 0.179 0.000 2.162 203 L HA 0.190 4.535 4.340 0.008 0.000 0.205 203 L C 2.411 179.372 176.870 0.152 0.000 1.086 203 L CA 1.472 56.390 54.840 0.131 0.000 0.778 203 L CB -0.849 41.304 42.059 0.156 0.000 0.928 203 L HN 0.318 nan 8.230 nan 0.000 0.446 204 A N -1.156 121.743 122.820 0.131 0.000 1.978 204 A HA -0.234 4.091 4.320 0.008 0.000 0.220 204 A C 2.354 180.042 177.584 0.174 0.000 1.170 204 A CA 1.863 53.984 52.037 0.141 0.000 0.636 204 A CB -1.444 17.602 19.000 0.078 0.000 0.810 204 A HN 0.613 nan 8.150 nan 0.000 0.448 205 C N -0.801 118.576 119.300 0.128 0.000 2.462 205 C HA -0.041 4.424 4.460 0.008 0.000 0.278 205 C C 2.710 177.778 174.990 0.130 0.000 1.253 205 C CA 1.169 60.278 59.018 0.151 0.000 1.713 205 C CB -0.929 26.877 27.740 0.110 0.000 2.049 205 C HN 0.611 nan 8.230 nan 0.000 0.477 206 K N -0.379 120.057 120.400 0.060 0.000 2.074 206 K HA -0.233 4.092 4.320 0.008 0.000 0.209 206 K C 2.135 178.827 176.600 0.154 0.000 1.048 206 K CA 1.798 58.124 56.287 0.066 0.000 0.926 206 K CB -0.368 32.151 32.500 0.031 0.000 0.713 206 K HN 0.736 nan 8.250 nan 0.000 0.444 207 W N 1.300 122.618 121.300 0.031 0.000 2.388 207 W HA -0.086 4.576 4.660 0.002 0.000 0.294 207 W C 1.229 177.769 176.519 0.034 0.000 1.212 207 W CA 1.272 58.644 57.345 0.045 0.000 1.271 207 W CB 0.053 29.544 29.460 0.051 0.000 1.126 207 W HN -0.038 nan 8.180 nan 0.000 0.535 208 S N 0.633 116.440 115.700 0.178 0.000 2.593 208 S HA -0.099 4.376 4.470 0.008 0.000 0.217 208 S C 0.584 175.222 174.600 0.062 0.000 0.966 208 S CA 0.680 58.927 58.200 0.079 0.000 0.914 208 S CB -0.408 62.868 63.200 0.128 0.000 0.776 208 S HN 0.420 nan 8.310 nan 0.000 0.523 209 N N 0.401 119.141 118.700 0.067 0.000 2.741 209 N HA -0.191 4.554 4.740 0.008 0.000 0.251 209 N C -0.493 175.106 175.510 0.149 0.000 1.112 209 N CA 0.556 53.643 53.050 0.061 0.000 0.750 209 N CB -1.438 37.047 38.487 -0.003 0.000 1.119 209 N HN 0.723 nan 8.380 nan 0.000 0.561 210 W N 1.433 122.719 121.300 -0.024 0.000 2.419 210 W HA 0.243 4.915 4.660 0.020 0.000 0.312 210 W C -0.310 176.209 176.519 -0.000 0.000 1.323 210 W CA -0.337 56.996 57.345 -0.020 0.000 1.293 210 W CB 0.226 29.669 29.460 -0.029 0.000 1.324 210 W HN 0.186 nan 8.180 nan 0.000 0.512 211 E N 4.890 124.811 120.200 -0.464 0.000 2.175 211 E HA 0.210 4.564 4.350 0.008 0.000 0.278 211 E C -0.154 176.103 176.600 -0.573 0.000 0.969 211 E CA -0.905 55.274 56.400 -0.367 0.000 0.796 211 E CB 1.800 31.368 29.700 -0.220 0.000 1.104 211 E HN 0.187 nan 8.360 nan 0.000 0.395 212 I N 4.828 125.255 120.570 -0.238 0.000 2.395 212 I HA 0.166 4.340 4.170 0.008 0.000 0.289 212 I C -1.752 174.335 176.117 -0.051 0.000 1.023 212 I CA -2.859 58.363 61.300 -0.130 0.000 1.350 212 I CB -0.007 38.092 38.000 0.165 0.000 1.409 212 I HN 0.377 nan 8.210 nan 0.000 0.507 213 P HA 0.195 nan 4.420 nan 0.000 0.281 213 P C -0.545 176.764 177.300 0.014 0.000 1.252 213 P CA -0.336 62.740 63.100 -0.040 0.000 0.778 213 P CB 0.691 32.364 31.700 -0.045 0.000 0.895 214 V N 2.343 122.247 119.914 -0.016 0.000 2.617 214 V HA -0.022 4.102 4.120 0.008 0.000 0.304 214 V C 1.516 177.583 176.094 -0.045 0.000 1.040 214 V CA 0.110 62.373 62.300 -0.061 0.000 1.149 214 V CB 0.163 31.927 31.823 -0.098 0.000 0.914 214 V HN 0.797 nan 8.190 nan 0.000 0.487 215 S N 3.513 119.185 115.700 -0.047 0.000 2.592 215 S HA -0.014 4.461 4.470 0.008 0.000 0.256 215 S C 1.728 176.316 174.600 -0.019 0.000 1.369 215 S CA 0.248 58.456 58.200 0.013 0.000 0.984 215 S CB 0.728 63.991 63.200 0.105 0.000 0.919 215 S HN 1.100 nan 8.310 nan 0.000 0.576 216 T N -0.043 114.510 114.554 -0.003 0.000 2.867 216 T HA -0.071 4.284 4.350 0.008 0.000 0.268 216 T C 0.909 175.597 174.700 -0.021 0.000 1.057 216 T CA 1.574 63.665 62.100 -0.015 0.000 1.136 216 T CB -0.590 68.269 68.868 -0.015 0.000 0.874 216 T HN 0.617 nan 8.240 nan 0.000 0.466 217 D N 1.326 121.720 120.400 -0.011 0.000 2.194 217 D HA 0.275 4.920 4.640 0.008 0.000 0.204 217 D C 1.884 178.146 176.300 -0.063 0.000 0.964 217 D CA 1.395 55.382 54.000 -0.021 0.000 0.846 217 D CB -0.450 40.353 40.800 0.006 0.000 0.962 217 D HN 0.628 nan 8.370 nan 0.000 0.490 218 G N -0.536 108.200 108.800 -0.107 0.000 2.336 218 G HA2 -0.209 3.755 3.960 0.008 0.000 0.194 218 G HA3 -0.209 3.755 3.960 0.008 0.000 0.194 218 G C 0.408 175.098 174.900 -0.350 0.000 0.999 218 G CA -0.354 44.637 45.100 -0.181 0.000 0.669 218 G HN 0.227 nan 8.290 nan 0.000 0.482 219 K N 0.415 120.638 120.400 -0.295 0.000 2.187 219 K HA 0.486 4.811 4.320 0.008 0.000 0.247 219 K C -0.003 176.219 176.600 -0.630 0.000 1.019 219 K CA -0.066 55.959 56.287 -0.436 0.000 0.893 219 K CB 0.205 32.513 32.500 -0.320 0.000 1.025 219 K HN 0.502 nan 8.250 nan 0.000 0.500 220 H N -0.464 118.174 119.070 -0.720 0.000 2.567 220 H HA 0.073 4.634 4.556 0.007 0.000 0.345 220 H C 0.831 175.619 175.328 -0.899 0.000 1.169 220 H CA -0.816 54.684 56.048 -0.913 0.000 1.227 220 H CB 0.550 29.248 29.762 -1.773 0.000 1.607 220 H HN 0.794 nan 8.280 nan 0.000 0.534 221 W N 1.190 122.344 121.300 -0.243 0.000 2.321 221 W HA -0.235 4.432 4.660 0.013 0.000 0.285 221 W C 0.615 177.170 176.519 0.059 0.000 1.213 221 W CA 1.164 58.537 57.345 0.046 0.000 1.205 221 W CB -0.972 28.598 29.460 0.183 0.000 1.134 221 W HN 0.817 nan 8.180 nan 0.000 0.549 222 W N 1.789 122.698 121.300 -0.652 0.000 2.658 222 W HA 0.168 4.832 4.660 0.006 0.000 0.263 222 W C 1.770 178.088 176.519 -0.335 0.000 1.274 222 W CA 1.096 58.064 57.345 -0.628 0.000 1.343 222 W CB -1.235 27.514 29.460 -1.186 0.000 1.106 222 W HN -0.181 nan 8.180 nan 0.000 0.615 223 E N 0.877 120.662 120.200 -0.692 0.000 2.171 223 E HA -0.236 4.119 4.350 0.008 0.000 0.197 223 E C 0.704 177.093 176.600 -0.351 0.000 0.997 223 E CA 1.418 57.493 56.400 -0.542 0.000 0.810 223 E CB -0.750 28.442 29.700 -0.847 0.000 0.738 223 E HN 0.504 nan 8.360 nan 0.000 0.467 224 Y N -0.228 120.075 120.300 0.004 0.000 2.627 224 Y HA 0.087 4.642 4.550 0.007 0.000 0.339 224 Y C 1.369 177.340 175.900 0.119 0.000 1.137 224 Y CA -0.102 58.035 58.100 0.062 0.000 1.361 224 Y CB 0.096 38.599 38.460 0.072 0.000 1.180 224 Y HN -0.163 nan 8.280 nan 0.000 0.512 225 V N -1.749 118.281 119.914 0.193 0.000 3.219 225 V HA 0.168 4.293 4.120 0.008 0.000 0.214 225 V C -0.704 175.460 176.094 0.115 0.000 1.433 225 V CA 0.093 62.512 62.300 0.199 0.000 1.301 225 V CB 1.175 33.157 31.823 0.267 0.000 1.160 225 V HN 0.097 nan 8.190 nan 0.000 0.505 226 D N -0.982 119.464 120.400 0.077 0.000 2.891 226 D HA 0.639 5.284 4.640 0.008 0.000 0.224 226 D C 0.526 176.836 176.300 0.017 0.000 1.321 226 D CA 0.442 54.458 54.000 0.026 0.000 0.929 226 D CB 2.117 42.906 40.800 -0.019 0.000 1.551 226 D HN 0.163 nan 8.370 nan 0.000 0.574 227 A N 2.101 124.924 122.820 0.005 0.000 2.070 227 A HA -0.110 4.214 4.320 0.008 0.000 0.220 227 A C 1.966 179.542 177.584 -0.014 0.000 1.159 227 A CA 2.071 54.105 52.037 -0.005 0.000 0.656 227 A CB -0.637 18.360 19.000 -0.006 0.000 0.800 227 A HN 0.628 nan 8.150 nan 0.000 0.453 228 T N -2.998 111.538 114.554 -0.030 0.000 3.043 228 T HA 0.121 4.475 4.350 0.008 0.000 0.263 228 T C 0.636 175.287 174.700 -0.082 0.000 1.094 228 T CA 0.589 62.658 62.100 -0.052 0.000 1.127 228 T CB -0.624 68.208 68.868 -0.061 0.000 0.905 228 T HN -0.004 nan 8.240 nan 0.000 0.490 229 V N 3.563 123.419 119.914 -0.097 0.000 2.529 229 V HA 0.407 4.532 4.120 0.008 0.000 0.292 229 V C 0.807 176.759 176.094 -0.237 0.000 1.028 229 V CA 0.193 62.358 62.300 -0.226 0.000 1.074 229 V CB 0.454 32.092 31.823 -0.307 0.000 0.958 229 V HN 0.799 nan 8.190 nan 0.000 0.481 230 T N 2.443 116.785 114.554 -0.354 0.000 2.893 230 T HA 0.455 4.809 4.350 0.008 0.000 0.291 230 T C 0.564 174.926 174.700 -0.564 0.000 1.028 230 T CA -0.712 61.202 62.100 -0.311 0.000 0.995 230 T CB 1.635 70.401 68.868 -0.170 0.000 1.051 230 T HN 0.292 nan 8.240 nan 0.000 0.470 231 L N 1.317 122.205 121.223 -0.559 0.000 2.129 231 L HA -0.052 4.293 4.340 0.008 0.000 0.212 231 L C 2.230 178.852 176.870 -0.412 0.000 1.087 231 L CA 1.980 56.432 54.840 -0.645 0.000 0.757 231 L CB -0.770 41.071 42.059 -0.364 0.000 0.896 231 L HN 0.839 nan 8.230 nan 0.000 0.434 232 E N -0.754 119.281 120.200 -0.275 0.000 2.153 232 E HA -0.224 4.130 4.350 0.008 0.000 0.194 232 E C 1.920 178.391 176.600 -0.215 0.000 0.988 232 E CA 1.512 57.796 56.400 -0.192 0.000 0.811 232 E CB -0.358 29.262 29.700 -0.133 0.000 0.746 232 E HN 0.465 nan 8.360 nan 0.000 0.466 233 L N -0.002 121.050 121.223 -0.285 0.000 2.084 233 L HA 0.011 4.356 4.340 0.008 0.000 0.202 233 L C 1.891 178.538 176.870 -0.372 0.000 1.074 233 L CA 1.250 55.907 54.840 -0.305 0.000 0.757 233 L CB -0.341 41.519 42.059 -0.332 0.000 0.918 233 L HN 0.132 nan 8.230 nan 0.000 0.444 234 L N -0.229 120.685 121.223 -0.515 0.000 2.051 234 L HA -0.308 4.036 4.340 0.008 0.000 0.214 234 L C 2.078 178.759 176.870 -0.314 0.000 1.076 234 L CA 1.779 56.283 54.840 -0.560 0.000 0.758 234 L CB -0.827 40.622 42.059 -1.017 0.000 0.890 234 L HN 0.361 nan 8.230 nan 0.000 0.433 235 D N -0.856 119.394 120.400 -0.250 0.000 2.149 235 D HA -0.168 4.477 4.640 0.008 0.000 0.201 235 D C 2.114 178.418 176.300 0.006 0.000 0.972 235 D CA 0.768 54.743 54.000 -0.041 0.000 0.835 235 D CB 0.054 40.833 40.800 -0.036 0.000 0.966 235 D HN 0.316 nan 8.370 nan 0.000 0.476 236 E N 0.215 120.381 120.200 -0.057 0.000 2.072 236 E HA -0.115 4.240 4.350 0.008 0.000 0.191 236 E C 2.002 178.628 176.600 0.044 0.000 0.985 236 E CA 0.562 56.962 56.400 0.001 0.000 0.801 236 E CB 0.028 29.702 29.700 -0.043 0.000 0.750 236 E HN 0.252 nan 8.360 nan 0.000 0.452 237 L N 0.573 121.747 121.223 -0.082 0.000 2.072 237 L HA -0.104 4.241 4.340 0.008 0.000 0.205 237 L C 2.880 179.814 176.870 0.106 0.000 1.079 237 L CA 1.609 56.384 54.840 -0.108 0.000 0.752 237 L CB -0.710 41.056 42.059 -0.487 0.000 0.906 237 L HN 0.297 nan 8.230 nan 0.000 0.436 238 T N -4.144 110.476 114.554 0.110 0.000 2.962 238 T HA -0.239 4.116 4.350 0.008 0.000 0.270 238 T C 1.719 176.541 174.700 0.203 0.000 1.088 238 T CA 1.335 63.549 62.100 0.191 0.000 1.127 238 T CB -0.429 68.593 68.868 0.257 0.000 0.883 238 T HN 0.384 nan 8.240 nan 0.000 0.493 239 H N 1.330 120.467 119.070 0.112 0.000 2.372 239 H HA 0.146 4.707 4.556 0.008 0.000 0.301 239 H C 2.216 177.611 175.328 0.113 0.000 1.065 239 H CA 1.649 57.759 56.048 0.103 0.000 1.364 239 H CB -0.154 29.654 29.762 0.076 0.000 1.406 239 H HN 0.485 nan 8.280 nan 0.000 0.521 240 E N -0.198 120.057 120.200 0.092 0.000 2.051 240 E HA -0.144 4.211 4.350 0.008 0.000 0.192 240 E C 2.100 178.726 176.600 0.044 0.000 0.991 240 E CA 1.022 57.463 56.400 0.068 0.000 0.799 240 E CB -0.103 29.747 29.700 0.250 0.000 0.748 240 E HN 0.322 nan 8.360 nan 0.000 0.449 241 L N 1.118 122.429 121.223 0.146 0.000 2.042 241 L HA -0.163 4.182 4.340 0.008 0.000 0.210 241 L C 2.173 179.038 176.870 -0.009 0.000 1.076 241 L CA 1.351 56.221 54.840 0.051 0.000 0.749 241 L CB -0.510 41.648 42.059 0.164 0.000 0.893 241 L HN 0.134 nan 8.230 nan 0.000 0.432 242 L N -0.671 120.555 121.223 0.005 0.000 2.083 242 L HA -0.207 4.138 4.340 0.008 0.000 0.209 242 L C 2.493 179.331 176.870 -0.053 0.000 1.083 242 L CA 1.715 56.551 54.840 -0.005 0.000 0.752 242 L CB -0.749 41.344 42.059 0.058 0.000 0.899 242 L HN 0.438 nan 8.230 nan 0.000 0.433 243 Q N -0.746 118.972 119.800 -0.136 0.000 2.084 243 Q HA -0.170 4.174 4.340 0.008 0.000 0.202 243 Q C 2.230 178.186 176.000 -0.073 0.000 0.978 243 Q CA 1.971 57.695 55.803 -0.132 0.000 0.844 243 Q CB -0.120 28.496 28.738 -0.204 0.000 0.898 243 Q HN 0.586 nan 8.270 nan 0.000 0.426 244 I N 0.366 120.892 120.570 -0.074 0.000 2.315 244 I HA -0.256 3.918 4.170 0.008 0.000 0.248 244 I C 2.136 178.218 176.117 -0.059 0.000 1.117 244 I CA 0.793 62.054 61.300 -0.066 0.000 1.404 244 I CB -0.241 37.708 38.000 -0.085 0.000 1.071 244 I HN 0.211 nan 8.210 nan 0.000 0.419 245 L N 0.636 121.823 121.223 -0.060 0.000 2.083 245 L HA -0.202 4.143 4.340 0.008 0.000 0.209 245 L C 2.433 179.285 176.870 -0.031 0.000 1.083 245 L CA 1.507 56.315 54.840 -0.053 0.000 0.752 245 L CB -0.418 41.601 42.059 -0.066 0.000 0.899 245 L HN 0.264 nan 8.230 nan 0.000 0.433 246 E N -0.237 119.953 120.200 -0.017 0.000 2.204 246 E HA -0.196 4.158 4.350 0.008 0.000 0.194 246 E C 1.908 178.503 176.600 -0.009 0.000 0.989 246 E CA 0.780 57.182 56.400 0.004 0.000 0.824 246 E CB 0.109 29.822 29.700 0.022 0.000 0.756 246 E HN 0.412 nan 8.360 nan 0.000 0.477 247 K N 0.207 120.595 120.400 -0.021 0.000 2.361 247 K HA 0.048 4.373 4.320 0.008 0.000 0.196 247 K C 0.157 176.742 176.600 -0.026 0.000 1.039 247 K CA 0.452 56.725 56.287 -0.024 0.000 1.001 247 K CB 0.544 33.026 32.500 -0.030 0.000 0.795 247 K HN -0.077 nan 8.250 nan 0.000 0.495 248 T N 3.821 118.358 114.554 -0.027 0.000 2.747 248 T HA 0.207 4.562 4.350 0.008 0.000 0.301 248 T C -2.571 172.118 174.700 -0.019 0.000 0.952 248 T CA -1.587 60.497 62.100 -0.027 0.000 0.983 248 T CB 1.143 69.989 68.868 -0.037 0.000 0.930 248 T HN -0.108 nan 8.240 nan 0.000 0.494 249 P HA 0.124 nan 4.420 nan 0.000 0.264 249 P C 0.583 177.878 177.300 -0.009 0.000 1.193 249 P CA 0.198 63.288 63.100 -0.017 0.000 0.763 249 P CB 0.268 31.958 31.700 -0.018 0.000 0.810 250 N N 1.287 119.981 118.700 -0.008 0.000 2.936 250 N HA -0.195 4.550 4.740 0.008 0.000 0.236 250 N C 1.154 176.686 175.510 0.037 0.000 0.930 250 N CA 0.808 53.861 53.050 0.005 0.000 0.966 250 N CB -0.878 37.613 38.487 0.006 0.000 1.090 250 N HN 0.484 nan 8.380 nan 0.000 0.592 251 R N 0.879 121.405 120.500 0.043 0.000 2.057 251 R HA 0.142 4.487 4.340 0.008 0.000 0.229 251 R C 2.288 178.677 176.300 0.149 0.000 1.136 251 R CA 0.778 56.945 56.100 0.111 0.000 0.952 251 R CB -0.463 29.881 30.300 0.074 0.000 0.848 251 R HN 0.338 nan 8.270 nan 0.000 0.430 252 L N 1.012 122.270 121.223 0.058 0.000 2.131 252 L HA -0.164 4.181 4.340 0.008 0.000 0.210 252 L C 2.668 179.612 176.870 0.123 0.000 1.092 252 L CA 1.189 56.025 54.840 -0.007 0.000 0.759 252 L CB -0.454 41.609 42.059 0.006 0.000 0.903 252 L HN 0.200 nan 8.230 nan 0.000 0.435 253 K N 0.595 121.057 120.400 0.104 0.000 2.107 253 K HA -0.261 4.064 4.320 0.008 0.000 0.211 253 K C 2.229 178.961 176.600 0.220 0.000 1.049 253 K CA 1.698 58.080 56.287 0.158 0.000 0.927 253 K CB -0.042 32.496 32.500 0.063 0.000 0.714 253 K HN 0.261 nan 8.250 nan 0.000 0.452 254 R N 0.310 120.877 120.500 0.111 0.000 2.120 254 R HA -0.100 4.245 4.340 0.008 0.000 0.234 254 R C 2.085 178.361 176.300 -0.041 0.000 1.123 254 R CA 1.660 57.792 56.100 0.054 0.000 0.975 254 R CB -0.257 30.095 30.300 0.085 0.000 0.866 254 R HN 0.472 nan 8.270 nan 0.000 0.446 255 I N -4.022 116.454 120.570 -0.156 0.000 3.941 255 I HA 0.250 4.425 4.170 0.008 0.000 0.335 255 I C -0.196 176.149 176.117 0.380 0.000 1.402 255 I CA -0.713 60.517 61.300 -0.117 0.000 1.112 255 I CB 0.073 37.712 38.000 -0.601 0.000 1.043 255 I HN -0.030 nan 8.210 nan 0.000 0.395 256 W N 2.941 124.400 121.300 0.265 0.000 2.316 256 W HA 0.390 5.056 4.660 0.011 0.000 0.311 256 W C 0.147 176.799 176.519 0.221 0.000 1.217 256 W CA -0.614 56.937 57.345 0.343 0.000 1.199 256 W CB 0.709 30.354 29.460 0.308 0.000 1.202 256 W HN -0.033 nan 8.180 nan 0.000 0.528 257 N N 6.729 125.107 118.700 -0.537 0.000 2.415 257 N HA 0.004 4.749 4.740 0.008 0.000 0.250 257 N C 0.943 175.723 175.510 -1.216 0.000 1.127 257 N CA -0.363 52.243 53.050 -0.741 0.000 0.945 257 N CB 0.091 38.219 38.487 -0.600 0.000 1.196 257 N HN 0.630 nan 8.380 nan 0.000 0.499 258 W N 3.089 123.914 121.300 -0.792 0.000 3.047 258 W HA 0.162 4.813 4.660 -0.015 0.000 0.250 258 W C 0.086 176.358 176.519 -0.412 0.000 1.314 258 W CA -0.579 56.323 57.345 -0.737 0.000 1.540 258 W CB -0.458 28.900 29.460 -0.171 0.000 1.127 258 W HN 0.215 nan 8.180 nan 0.000 0.679 259 R N 0.000 119.993 120.500 -0.845 0.000 2.786 259 R HA 0.000 4.345 4.340 0.008 0.000 0.208 259 R CA 0.000 55.718 56.100 -0.636 0.000 0.921 259 R CB 0.000 29.800 30.300 -0.833 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535