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 2o02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKXX XXXXKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 D N 2.726 123.117 120.400 -0.015 0.000 2.383 2 D HA 0.091 4.850 4.640 0.199 0.000 0.252 2 D C 0.662 176.951 176.300 -0.018 0.000 1.166 2 D CA 0.524 54.515 54.000 -0.015 0.000 0.879 2 D CB 1.360 42.153 40.800 -0.012 0.000 1.164 2 D HN 0.616 nan 8.370 nan 0.000 0.462 3 K N 3.902 124.289 120.400 -0.021 0.000 2.032 3 K HA -0.220 4.220 4.320 0.199 0.000 0.209 3 K C 1.177 177.766 176.600 -0.019 0.000 1.048 3 K CA 1.234 57.506 56.287 -0.024 0.000 0.927 3 K CB 0.077 32.561 32.500 -0.026 0.000 0.712 3 K HN 0.324 nan 8.250 nan 0.000 0.441 4 N N 1.182 119.873 118.700 -0.015 0.000 2.205 4 N HA -0.158 4.701 4.740 0.199 0.000 0.186 4 N C 1.469 176.972 175.510 -0.012 0.000 1.015 4 N CA 1.423 54.466 53.050 -0.012 0.000 0.862 4 N CB -0.141 38.340 38.487 -0.010 0.000 0.986 4 N HN 0.428 nan 8.380 nan 0.000 0.429 5 E N 0.492 120.685 120.200 -0.012 0.000 2.072 5 E HA -0.056 4.413 4.350 0.199 0.000 0.191 5 E C 1.996 178.587 176.600 -0.014 0.000 0.985 5 E CA 0.553 56.945 56.400 -0.012 0.000 0.801 5 E CB -0.090 29.602 29.700 -0.012 0.000 0.750 5 E HN 0.294 nan 8.360 nan 0.000 0.452 6 L N 0.436 121.649 121.223 -0.016 0.000 2.083 6 L HA -0.168 4.292 4.340 0.199 0.000 0.209 6 L C 2.420 179.282 176.870 -0.013 0.000 1.083 6 L CA 0.630 55.460 54.840 -0.016 0.000 0.752 6 L CB -0.302 41.745 42.059 -0.020 0.000 0.899 6 L HN 0.048 nan 8.230 nan 0.000 0.433 7 V N -0.821 119.086 119.914 -0.011 0.000 2.358 7 V HA -0.241 3.998 4.120 0.199 0.000 0.246 7 V C 2.561 178.651 176.094 -0.006 0.000 1.047 7 V CA 1.364 63.660 62.300 -0.006 0.000 1.035 7 V CB -0.492 31.327 31.823 -0.006 0.000 0.658 7 V HN 0.451 nan 8.190 nan 0.000 0.452 8 Q N 0.206 120.001 119.800 -0.009 0.000 2.096 8 Q HA -0.270 4.190 4.340 0.199 0.000 0.204 8 Q C 2.227 178.219 176.000 -0.012 0.000 0.982 8 Q CA 1.937 57.734 55.803 -0.009 0.000 0.850 8 Q CB -0.462 28.270 28.738 -0.010 0.000 0.901 8 Q HN 0.646 nan 8.270 nan 0.000 0.422 9 K N 0.382 120.773 120.400 -0.015 0.000 2.057 9 K HA -0.095 4.344 4.320 0.199 0.000 0.207 9 K C 1.992 178.579 176.600 -0.022 0.000 1.049 9 K CA 1.218 57.493 56.287 -0.019 0.000 0.931 9 K CB -0.127 32.361 32.500 -0.019 0.000 0.714 9 K HN 0.159 nan 8.250 nan 0.000 0.440 10 A N 1.091 123.902 122.820 -0.014 0.000 1.933 10 A HA -0.165 4.274 4.320 0.199 0.000 0.218 10 A C 1.846 179.426 177.584 -0.007 0.000 1.175 10 A CA 1.634 53.666 52.037 -0.009 0.000 0.628 10 A CB -0.311 18.693 19.000 0.006 0.000 0.814 10 A HN 0.302 nan 8.150 nan 0.000 0.444 11 K N -0.524 119.873 120.400 -0.005 0.000 2.103 11 K HA 0.091 4.530 4.320 0.199 0.000 0.204 11 K C 1.809 178.398 176.600 -0.017 0.000 1.052 11 K CA 0.941 57.227 56.287 -0.002 0.000 0.945 11 K CB -0.272 32.228 32.500 -0.000 0.000 0.722 11 K HN 0.439 nan 8.250 nan 0.000 0.443 12 L N 0.493 121.701 121.223 -0.026 0.000 2.056 12 L HA -0.161 4.298 4.340 0.199 0.000 0.207 12 L C 2.562 179.394 176.870 -0.062 0.000 1.078 12 L CA 1.085 55.903 54.840 -0.037 0.000 0.749 12 L CB -0.511 41.527 42.059 -0.035 0.000 0.901 12 L HN 0.192 nan 8.230 nan 0.000 0.433 13 A N -0.309 122.469 122.820 -0.070 0.000 1.933 13 A HA -0.261 4.179 4.320 0.199 0.000 0.218 13 A C 2.250 179.723 177.584 -0.186 0.000 1.175 13 A CA 1.823 53.791 52.037 -0.115 0.000 0.628 13 A CB -0.504 18.437 19.000 -0.098 0.000 0.814 13 A HN 0.479 nan 8.150 nan 0.000 0.444 14 E N -0.584 119.543 120.200 -0.122 0.000 2.077 14 E HA -0.239 4.230 4.350 0.199 0.000 0.193 14 E C 2.032 178.556 176.600 -0.127 0.000 0.989 14 E CA 1.289 57.615 56.400 -0.124 0.000 0.800 14 E CB -0.115 29.607 29.700 0.037 0.000 0.746 14 E HN 0.586 nan 8.360 nan 0.000 0.452 15 Q N -0.388 119.369 119.800 -0.072 0.000 2.167 15 Q HA -0.083 4.377 4.340 0.199 0.000 0.202 15 Q C 1.903 177.855 176.000 -0.080 0.000 0.970 15 Q CA 1.202 56.974 55.803 -0.051 0.000 0.855 15 Q CB -0.087 28.634 28.738 -0.029 0.000 0.911 15 Q HN 0.334 nan 8.270 nan 0.000 0.438 16 A N 0.623 123.372 122.820 -0.118 0.000 2.235 16 A HA -0.047 4.393 4.320 0.199 0.000 0.208 16 A C 0.291 177.763 177.584 -0.187 0.000 1.172 16 A CA 0.265 52.227 52.037 -0.124 0.000 0.786 16 A CB -0.127 18.806 19.000 -0.112 0.000 0.804 16 A HN 0.436 nan 8.150 nan 0.000 0.479 17 E N -1.286 118.723 120.200 -0.319 0.000 2.416 17 E HA -0.198 4.271 4.350 0.199 0.000 0.249 17 E C -0.450 175.792 176.600 -0.596 0.000 1.124 17 E CA 0.400 56.481 56.400 -0.531 0.000 0.732 17 E CB -1.275 28.329 29.700 -0.160 0.000 1.286 17 E HN 0.681 nan 8.360 nan 0.000 0.394 18 R N 0.574 120.730 120.500 -0.574 0.000 2.575 18 R HA 0.195 4.655 4.340 0.199 0.000 0.281 18 R C 0.089 176.194 176.300 -0.324 0.000 1.272 18 R CA -0.302 55.605 56.100 -0.322 0.000 1.417 18 R CB 0.267 30.460 30.300 -0.177 0.000 1.121 18 R HN 0.147 nan 8.270 nan 0.000 0.583 19 Y N 0.068 120.345 120.300 -0.039 0.000 2.457 19 Y HA -0.096 4.575 4.550 0.201 0.000 0.292 19 Y C 1.615 177.451 175.900 -0.107 0.000 1.125 19 Y CA 0.706 58.767 58.100 -0.064 0.000 1.254 19 Y CB 0.215 38.644 38.460 -0.052 0.000 1.012 19 Y HN 0.363 nan 8.280 nan 0.000 0.555 20 D N 0.044 120.457 120.400 0.021 0.000 2.149 20 D HA -0.141 4.618 4.640 0.199 0.000 0.201 20 D C 1.361 177.625 176.300 -0.059 0.000 0.972 20 D CA 1.254 55.231 54.000 -0.038 0.000 0.835 20 D CB -0.117 40.673 40.800 -0.017 0.000 0.966 20 D HN 0.333 nan 8.370 nan 0.000 0.476 21 D N 0.434 120.801 120.400 -0.055 0.000 2.117 21 D HA -0.115 4.644 4.640 0.199 0.000 0.197 21 D C 2.046 178.313 176.300 -0.056 0.000 0.987 21 D CA 0.426 54.393 54.000 -0.054 0.000 0.829 21 D CB -0.288 40.476 40.800 -0.061 0.000 0.961 21 D HN 0.173 nan 8.370 nan 0.000 0.460 22 M N 0.445 120.011 119.600 -0.057 0.000 2.108 22 M HA -0.193 4.406 4.480 0.199 0.000 0.261 22 M C 2.013 178.283 176.300 -0.049 0.000 1.066 22 M CA 1.671 56.953 55.300 -0.031 0.000 1.107 22 M CB 0.054 32.667 32.600 0.022 0.000 1.356 22 M HN 0.022 nan 8.290 nan 0.000 0.406 23 A N 0.123 122.864 122.820 -0.132 0.000 1.877 23 A HA -0.080 4.359 4.320 0.199 0.000 0.216 23 A C 2.281 179.792 177.584 -0.121 0.000 1.186 23 A CA 1.948 53.803 52.037 -0.304 0.000 0.620 23 A CB -1.175 17.375 19.000 -0.750 0.000 0.822 23 A HN 0.644 nan 8.150 nan 0.000 0.443 24 A N -0.894 121.878 122.820 -0.079 0.000 1.908 24 A HA -0.189 4.250 4.320 0.199 0.000 0.218 24 A C 2.338 179.918 177.584 -0.008 0.000 1.181 24 A CA 1.751 53.776 52.037 -0.020 0.000 0.627 24 A CB -1.339 17.649 19.000 -0.021 0.000 0.818 24 A HN 0.609 nan 8.150 nan 0.000 0.445 25 C N -0.999 118.291 119.300 -0.017 0.000 2.413 25 C HA -0.140 4.439 4.460 0.199 0.000 0.277 25 C C 2.895 177.884 174.990 -0.002 0.000 1.228 25 C CA 1.473 60.484 59.018 -0.012 0.000 1.731 25 C CB -1.013 26.719 27.740 -0.014 0.000 2.042 25 C HN 0.583 nan 8.230 nan 0.000 0.468 26 M N 0.795 120.407 119.600 0.019 0.000 2.175 26 M HA -0.079 4.520 4.480 0.199 0.000 0.264 26 M C 2.106 178.435 176.300 0.048 0.000 1.063 26 M CA 1.332 56.657 55.300 0.043 0.000 1.119 26 M CB -1.457 31.194 32.600 0.084 0.000 1.377 26 M HN 0.479 nan 8.290 nan 0.000 0.415 27 K N -0.283 120.172 120.400 0.092 0.000 2.057 27 K HA -0.145 4.294 4.320 0.199 0.000 0.207 27 K C 2.307 178.881 176.600 -0.043 0.000 1.049 27 K CA 1.738 58.065 56.287 0.066 0.000 0.931 27 K CB -0.076 32.512 32.500 0.148 0.000 0.714 27 K HN 0.168 nan 8.250 nan 0.000 0.440 28 S N -0.026 115.654 115.700 -0.033 0.000 2.370 28 S HA -0.114 4.475 4.470 0.199 0.000 0.226 28 S C 1.877 176.417 174.600 -0.100 0.000 1.033 28 S CA 1.377 59.540 58.200 -0.062 0.000 1.011 28 S CB -0.206 62.972 63.200 -0.037 0.000 0.852 28 S HN 0.242 nan 8.310 nan 0.000 0.457 29 V N 1.282 121.147 119.914 -0.081 0.000 2.261 29 V HA -0.158 4.082 4.120 0.199 0.000 0.246 29 V C 2.633 178.627 176.094 -0.168 0.000 1.047 29 V CA 2.350 64.594 62.300 -0.094 0.000 1.015 29 V CB -1.434 30.358 31.823 -0.053 0.000 0.642 29 V HN 0.544 nan 8.190 nan 0.000 0.446 30 T N -0.347 114.088 114.554 -0.197 0.000 2.720 30 T HA -0.242 4.228 4.350 0.199 0.000 0.268 30 T C 1.736 175.984 174.700 -0.755 0.000 1.037 30 T CA 1.760 63.654 62.100 -0.343 0.000 1.144 30 T CB -0.308 68.406 68.868 -0.257 0.000 0.864 30 T HN 0.593 nan 8.240 nan 0.000 0.444 31 E N 0.858 120.642 120.200 -0.693 0.000 2.338 31 E HA -0.090 4.379 4.350 0.199 0.000 0.197 31 E C 2.344 178.631 176.600 -0.521 0.000 1.007 31 E CA 0.453 56.327 56.400 -0.877 0.000 0.849 31 E CB -0.093 29.395 29.700 -0.354 0.000 0.774 31 E HN 0.597 nan 8.360 nan 0.000 0.506 32 Q N -0.597 119.007 119.800 -0.327 0.000 2.291 32 Q HA -0.110 4.350 4.340 0.199 0.000 0.206 32 Q C 1.403 177.336 176.000 -0.112 0.000 0.976 32 Q CA 0.939 56.648 55.803 -0.157 0.000 0.875 32 Q CB 0.121 28.796 28.738 -0.105 0.000 0.927 32 Q HN 0.453 nan 8.270 nan 0.000 0.450 33 G N -0.120 108.566 108.800 -0.190 0.000 2.176 33 G HA2 -0.257 3.823 3.960 0.199 0.000 0.232 33 G HA3 -0.257 3.823 3.960 0.199 0.000 0.232 33 G C 0.092 175.024 174.900 0.054 0.000 0.986 33 G CA -0.043 45.090 45.100 0.056 0.000 0.643 33 G HN 0.553 nan 8.290 nan 0.000 0.522 34 A N 0.128 122.941 122.820 -0.012 0.000 2.304 34 A HA 0.715 5.155 4.320 0.199 0.000 0.301 34 A C 0.419 178.006 177.584 0.005 0.000 1.132 34 A CA 0.406 52.446 52.037 0.005 0.000 0.819 34 A CB 0.629 19.625 19.000 -0.007 0.000 1.094 34 A HN 0.721 nan 8.150 nan 0.000 0.492 35 E N 1.918 122.132 120.200 0.023 0.000 2.529 35 E HA 0.134 4.603 4.350 0.199 0.000 0.259 35 E C -0.597 176.022 176.600 0.030 0.000 0.966 35 E CA -0.027 56.395 56.400 0.035 0.000 0.937 35 E CB 0.165 29.892 29.700 0.043 0.000 0.923 35 E HN 0.541 nan 8.360 nan 0.000 0.468 36 L N 3.746 124.997 121.223 0.047 0.000 2.461 36 L HA 0.062 4.521 4.340 0.199 0.000 0.272 36 L C 0.926 177.816 176.870 0.034 0.000 1.197 36 L CA -0.351 54.514 54.840 0.041 0.000 0.836 36 L CB 0.768 42.873 42.059 0.077 0.000 1.105 36 L HN 0.658 nan 8.230 nan 0.000 0.477 37 S N 1.102 116.806 115.700 0.006 0.000 2.608 37 S HA 0.014 4.604 4.470 0.199 0.000 0.261 37 S C 1.061 175.637 174.600 -0.040 0.000 1.314 37 S CA -0.333 57.861 58.200 -0.011 0.000 0.992 37 S CB 0.779 63.971 63.200 -0.013 0.000 0.935 37 S HN 0.802 nan 8.310 nan 0.000 0.564 38 N N 0.498 119.160 118.700 -0.063 0.000 2.309 38 N HA -0.227 4.632 4.740 0.199 0.000 0.182 38 N C 1.409 176.851 175.510 -0.114 0.000 1.018 38 N CA 1.478 54.452 53.050 -0.126 0.000 0.876 38 N CB -0.546 37.869 38.487 -0.120 0.000 0.972 38 N HN 0.895 nan 8.380 nan 0.000 0.434 39 E N 0.783 120.946 120.200 -0.062 0.000 2.051 39 E HA -0.190 4.280 4.350 0.199 0.000 0.192 39 E C 1.527 178.107 176.600 -0.033 0.000 0.991 39 E CA 1.101 57.476 56.400 -0.041 0.000 0.799 39 E CB 0.002 29.689 29.700 -0.023 0.000 0.748 39 E HN 0.501 nan 8.360 nan 0.000 0.449 40 E N 0.332 120.517 120.200 -0.024 0.000 2.077 40 E HA -0.199 4.270 4.350 0.199 0.000 0.193 40 E C 2.253 178.857 176.600 0.006 0.000 0.989 40 E CA 0.857 57.256 56.400 -0.001 0.000 0.800 40 E CB -0.143 29.558 29.700 0.001 0.000 0.746 40 E HN 0.165 nan 8.360 nan 0.000 0.452 41 R N 1.007 121.488 120.500 -0.032 0.000 2.080 41 R HA -0.191 4.268 4.340 0.199 0.000 0.236 41 R C 1.771 178.013 176.300 -0.098 0.000 1.137 41 R CA 1.837 57.896 56.100 -0.068 0.000 0.943 41 R CB -0.117 29.997 30.300 -0.310 0.000 0.846 41 R HN 0.106 nan 8.270 nan 0.000 0.431 42 N N 0.639 119.254 118.700 -0.141 0.000 2.166 42 N HA -0.126 4.733 4.740 0.199 0.000 0.186 42 N C 1.865 177.418 175.510 0.071 0.000 1.019 42 N CA 1.147 54.175 53.050 -0.037 0.000 0.856 42 N CB -0.252 38.209 38.487 -0.043 0.000 0.993 42 N HN 0.246 nan 8.380 nan 0.000 0.426 43 L N 0.008 121.265 121.223 0.057 0.000 2.017 43 L HA -0.123 4.336 4.340 0.199 0.000 0.208 43 L C 2.206 179.153 176.870 0.128 0.000 1.073 43 L CA 0.627 55.518 54.840 0.085 0.000 0.745 43 L CB -0.442 41.651 42.059 0.057 0.000 0.894 43 L HN 0.150 nan 8.230 nan 0.000 0.432 44 L N -0.894 120.417 121.223 0.146 0.000 2.046 44 L HA -0.215 4.245 4.340 0.199 0.000 0.208 44 L C 2.698 179.754 176.870 0.311 0.000 1.077 44 L CA 2.012 56.985 54.840 0.222 0.000 0.747 44 L CB -0.590 41.593 42.059 0.206 0.000 0.896 44 L HN 0.173 nan 8.230 nan 0.000 0.432 45 S N -1.351 114.532 115.700 0.305 0.000 2.356 45 S HA -0.154 4.435 4.470 0.199 0.000 0.223 45 S C 1.967 176.744 174.600 0.294 0.000 1.032 45 S CA 1.514 59.937 58.200 0.372 0.000 1.005 45 S CB -0.445 63.061 63.200 0.511 0.000 0.867 45 S HN 0.321 nan 8.310 nan 0.000 0.449 46 V N 2.181 122.223 119.914 0.214 0.000 2.392 46 V HA -0.159 4.080 4.120 0.199 0.000 0.249 46 V C 2.792 178.937 176.094 0.085 0.000 1.059 46 V CA 1.783 64.162 62.300 0.133 0.000 1.051 46 V CB -1.336 30.563 31.823 0.127 0.000 0.658 46 V HN 0.610 nan 8.190 nan 0.000 0.455 47 A N -1.040 121.858 122.820 0.130 0.000 1.858 47 A HA -0.229 4.210 4.320 0.199 0.000 0.216 47 A C 2.080 179.645 177.584 -0.032 0.000 1.190 47 A CA 1.965 54.042 52.037 0.066 0.000 0.617 47 A CB -0.806 18.189 19.000 -0.009 0.000 0.827 47 A HN 0.537 nan 8.150 nan 0.000 0.443 48 Y N 0.780 121.150 120.300 0.117 0.000 2.242 48 Y HA -0.183 4.485 4.550 0.198 0.000 0.291 48 Y C 2.479 178.493 175.900 0.189 0.000 1.137 48 Y CA 1.884 60.071 58.100 0.145 0.000 1.181 48 Y CB -0.186 38.342 38.460 0.113 0.000 0.989 48 Y HN 0.553 nan 8.280 nan 0.000 0.527 49 K N -0.245 120.338 120.400 0.306 0.000 2.147 49 K HA -0.157 4.282 4.320 0.199 0.000 0.205 49 K C 1.540 178.130 176.600 -0.016 0.000 1.049 49 K CA 1.955 58.347 56.287 0.174 0.000 0.936 49 K CB -0.308 32.276 32.500 0.140 0.000 0.722 49 K HN 0.174 nan 8.250 nan 0.000 0.446 50 N N 0.689 119.304 118.700 -0.141 0.000 2.250 50 N HA -0.063 4.796 4.740 0.199 0.000 0.181 50 N C 1.838 177.263 175.510 -0.141 0.000 1.017 50 N CA 1.293 54.157 53.050 -0.309 0.000 0.866 50 N CB 0.007 37.950 38.487 -0.906 0.000 0.985 50 N HN 0.061 nan 8.380 nan 0.000 0.429 51 V N 1.039 120.922 119.914 -0.051 0.000 2.255 51 V HA -0.167 4.072 4.120 0.199 0.000 0.247 51 V C 2.394 178.512 176.094 0.040 0.000 1.051 51 V CA 1.404 63.711 62.300 0.012 0.000 1.018 51 V CB -0.635 31.171 31.823 -0.028 0.000 0.641 51 V HN 0.090 nan 8.190 nan 0.000 0.445 52 V N 0.623 120.590 119.914 0.088 0.000 2.453 52 V HA -0.066 4.173 4.120 0.199 0.000 0.247 52 V C 2.442 178.471 176.094 -0.108 0.000 1.048 52 V CA 2.067 64.387 62.300 0.033 0.000 1.049 52 V CB -0.477 31.428 31.823 0.136 0.000 0.672 52 V HN 0.590 nan 8.190 nan 0.000 0.457 53 G N -0.705 108.017 108.800 -0.129 0.000 2.432 53 G HA2 -0.215 3.864 3.960 0.199 0.000 0.219 53 G HA3 -0.215 3.864 3.960 0.199 0.000 0.219 53 G C 1.746 176.591 174.900 -0.091 0.000 1.135 53 G CA 0.974 45.976 45.100 -0.163 0.000 0.767 53 G HN 0.688 nan 8.290 nan 0.000 0.550 54 A N 0.794 123.582 122.820 -0.053 0.000 1.902 54 A HA -0.030 4.409 4.320 0.199 0.000 0.217 54 A C 2.486 180.068 177.584 -0.002 0.000 1.181 54 A CA 1.924 53.952 52.037 -0.015 0.000 0.623 54 A CB -0.305 18.701 19.000 0.011 0.000 0.818 54 A HN 0.276 nan 8.150 nan 0.000 0.443 55 R N -0.391 120.104 120.500 -0.009 0.000 2.090 55 R HA 0.054 4.513 4.340 0.199 0.000 0.228 55 R C 2.291 178.612 176.300 0.035 0.000 1.110 55 R CA 1.350 57.456 56.100 0.010 0.000 0.973 55 R CB -0.409 29.894 30.300 0.004 0.000 0.869 55 R HN 0.586 nan 8.270 nan 0.000 0.440 56 R N -0.524 119.953 120.500 -0.039 0.000 2.081 56 R HA -0.038 4.421 4.340 0.199 0.000 0.235 56 R C 2.222 178.578 176.300 0.094 0.000 1.131 56 R CA 1.778 57.864 56.100 -0.025 0.000 0.960 56 R CB -0.332 29.856 30.300 -0.187 0.000 0.856 56 R HN 0.108 nan 8.270 nan 0.000 0.436 57 S N 0.343 116.067 115.700 0.040 0.000 2.355 57 S HA -0.093 4.497 4.470 0.199 0.000 0.222 57 S C 2.040 176.688 174.600 0.079 0.000 1.031 57 S CA 1.359 59.594 58.200 0.058 0.000 0.993 57 S CB -0.063 63.151 63.200 0.025 0.000 0.859 57 S HN 0.264 nan 8.310 nan 0.000 0.453 58 S N 0.167 115.909 115.700 0.069 0.000 2.382 58 S HA -0.139 4.451 4.470 0.199 0.000 0.228 58 S C 1.306 175.942 174.600 0.060 0.000 1.027 58 S CA 1.097 59.328 58.200 0.052 0.000 0.991 58 S CB -0.373 62.838 63.200 0.019 0.000 0.823 58 S HN 0.732 nan 8.310 nan 0.000 0.469 59 W N 2.525 123.791 121.300 -0.057 0.000 2.358 59 W HA -0.110 4.669 4.660 0.200 0.000 0.303 59 W C 2.283 178.792 176.519 -0.018 0.000 1.208 59 W CA 1.240 58.557 57.345 -0.047 0.000 1.274 59 W CB -0.128 29.305 29.460 -0.045 0.000 1.138 59 W HN 0.130 nan 8.180 nan 0.000 0.515 60 R N -0.533 120.098 120.500 0.218 0.000 2.075 60 R HA -0.132 4.327 4.340 0.199 0.000 0.232 60 R C 2.019 178.266 176.300 -0.089 0.000 1.126 60 R CA 1.701 57.839 56.100 0.063 0.000 0.963 60 R CB -1.004 29.416 30.300 0.199 0.000 0.858 60 R HN 0.150 nan 8.270 nan 0.000 0.435 61 V N 0.614 120.508 119.914 -0.033 0.000 2.255 61 V HA -0.235 4.005 4.120 0.199 0.000 0.247 61 V C 2.308 178.351 176.094 -0.085 0.000 1.051 61 V CA 1.768 64.045 62.300 -0.038 0.000 1.018 61 V CB -0.326 31.501 31.823 0.006 0.000 0.641 61 V HN 0.131 nan 8.190 nan 0.000 0.445 62 V N -0.855 118.992 119.914 -0.113 0.000 2.515 62 V HA -0.222 4.017 4.120 0.199 0.000 0.250 62 V C 2.601 178.560 176.094 -0.225 0.000 1.058 62 V CA 2.132 64.366 62.300 -0.111 0.000 1.064 62 V CB -0.481 31.300 31.823 -0.070 0.000 0.675 62 V HN 0.548 nan 8.190 nan 0.000 0.461 63 S N -0.222 115.217 115.700 -0.435 0.000 2.368 63 S HA -0.190 4.400 4.470 0.199 0.000 0.225 63 S C 2.293 176.738 174.600 -0.258 0.000 1.030 63 S CA 1.913 59.820 58.200 -0.488 0.000 0.999 63 S CB -0.233 62.406 63.200 -0.934 0.000 0.844 63 S HN 0.645 nan 8.310 nan 0.000 0.459 64 S N 1.062 116.647 115.700 -0.191 0.000 2.382 64 S HA -0.013 4.576 4.470 0.199 0.000 0.228 64 S C 1.717 176.272 174.600 -0.075 0.000 1.027 64 S CA 1.188 59.326 58.200 -0.103 0.000 0.991 64 S CB -0.336 62.825 63.200 -0.066 0.000 0.823 64 S HN 0.456 nan 8.310 nan 0.000 0.469 65 I N 1.271 121.797 120.570 -0.073 0.000 2.202 65 I HA -0.152 4.138 4.170 0.199 0.000 0.242 65 I C 2.683 178.771 176.117 -0.048 0.000 1.091 65 I CA 1.171 62.443 61.300 -0.045 0.000 1.368 65 I CB -0.248 37.734 38.000 -0.029 0.000 1.058 65 I HN 0.317 nan 8.210 nan 0.000 0.410 66 E N 0.358 120.519 120.200 -0.066 0.000 2.160 66 E HA -0.275 4.194 4.350 0.199 0.000 0.195 66 E C 2.113 178.683 176.600 -0.050 0.000 0.991 66 E CA 1.190 57.556 56.400 -0.057 0.000 0.810 66 E CB 0.191 29.842 29.700 -0.082 0.000 0.742 66 E HN 0.430 nan 8.360 nan 0.000 0.466 67 Q N 0.782 120.546 119.800 -0.060 0.000 2.033 67 Q HA -0.020 4.440 4.340 0.199 0.000 0.196 67 Q C 0.967 176.950 176.000 -0.029 0.000 0.970 67 Q CA 0.809 56.586 55.803 -0.043 0.000 0.828 67 Q CB -0.442 28.267 28.738 -0.047 0.000 0.895 67 Q HN -0.005 nan 8.270 nan 0.000 0.440 76 Q N 1.961 121.757 119.800 -0.008 0.000 2.133 76 Q HA -0.223 4.237 4.340 0.199 0.000 0.208 76 Q C 1.947 177.947 176.000 -0.000 0.000 0.991 76 Q CA 2.415 58.214 55.803 -0.007 0.000 0.867 76 Q CB 0.025 28.759 28.738 -0.006 0.000 0.911 76 Q HN 0.324 nan 8.270 nan 0.000 0.417 77 Q N -0.406 119.396 119.800 0.003 0.000 2.124 77 Q HA -0.215 4.244 4.340 0.199 0.000 0.202 77 Q C 2.068 178.078 176.000 0.017 0.000 0.977 77 Q CA 1.649 57.458 55.803 0.010 0.000 0.850 77 Q CB -0.118 28.626 28.738 0.009 0.000 0.901 77 Q HN 0.603 nan 8.270 nan 0.000 0.429 78 M N -0.371 119.234 119.600 0.008 0.000 2.132 78 M HA -0.089 4.510 4.480 0.199 0.000 0.263 78 M C 1.980 178.301 176.300 0.035 0.000 1.065 78 M CA 1.701 57.006 55.300 0.008 0.000 1.122 78 M CB -0.103 32.484 32.600 -0.020 0.000 1.365 78 M HN 0.219 nan 8.290 nan 0.000 0.411 79 A N 0.593 123.429 122.820 0.027 0.000 1.930 79 A HA -0.180 4.260 4.320 0.199 0.000 0.217 79 A C 2.252 179.871 177.584 0.059 0.000 1.175 79 A CA 1.754 53.823 52.037 0.052 0.000 0.627 79 A CB -0.808 18.198 19.000 0.010 0.000 0.815 79 A HN 0.644 nan 8.150 nan 0.000 0.443 80 R N -0.082 120.437 120.500 0.033 0.000 2.073 80 R HA -0.151 4.308 4.340 0.199 0.000 0.234 80 R C 1.955 178.291 176.300 0.060 0.000 1.134 80 R CA 1.802 57.920 56.100 0.029 0.000 0.952 80 R CB -0.283 30.031 30.300 0.023 0.000 0.850 80 R HN 0.668 nan 8.270 nan 0.000 0.433 81 E N -0.805 119.441 120.200 0.077 0.000 2.150 81 E HA -0.215 4.254 4.350 0.199 0.000 0.193 81 E C 1.708 178.401 176.600 0.155 0.000 0.985 81 E CA 0.911 57.368 56.400 0.095 0.000 0.814 81 E CB -0.138 29.612 29.700 0.084 0.000 0.752 81 E HN 0.357 nan 8.360 nan 0.000 0.466 82 Y N 1.906 122.210 120.300 0.007 0.000 2.163 82 Y HA -0.169 4.501 4.550 0.200 0.000 0.288 82 Y C 2.421 178.333 175.900 0.019 0.000 1.136 82 Y CA 1.553 59.660 58.100 0.010 0.000 1.147 82 Y CB -0.192 38.265 38.460 -0.004 0.000 0.987 82 Y HN -0.160 nan 8.280 nan 0.000 0.509 83 R N 0.480 120.995 120.500 0.024 0.000 2.094 83 R HA -0.221 4.238 4.340 0.199 0.000 0.239 83 R C 2.081 178.404 176.300 0.039 0.000 1.137 83 R CA 2.281 58.347 56.100 -0.057 0.000 0.943 83 R CB -0.337 29.891 30.300 -0.120 0.000 0.850 83 R HN 0.449 nan 8.270 nan 0.000 0.433 84 E N 0.228 120.468 120.200 0.067 0.000 2.118 84 E HA -0.243 4.226 4.350 0.199 0.000 0.195 84 E C 2.016 178.652 176.600 0.061 0.000 0.992 84 E CA 1.436 57.887 56.400 0.086 0.000 0.804 84 E CB -0.072 29.674 29.700 0.076 0.000 0.741 84 E HN 0.333 nan 8.360 nan 0.000 0.458 85 K N 1.025 121.445 120.400 0.033 0.000 2.057 85 K HA -0.172 4.267 4.320 0.199 0.000 0.207 85 K C 2.060 178.639 176.600 -0.034 0.000 1.049 85 K CA 1.228 57.521 56.287 0.010 0.000 0.931 85 K CB -0.080 32.435 32.500 0.024 0.000 0.714 85 K HN 0.076 nan 8.250 nan 0.000 0.440 86 I N 1.141 121.648 120.570 -0.105 0.000 2.252 86 I HA -0.240 4.050 4.170 0.199 0.000 0.245 86 I C 2.216 178.363 176.117 0.050 0.000 1.102 86 I CA 1.319 62.577 61.300 -0.070 0.000 1.385 86 I CB -0.230 37.703 38.000 -0.111 0.000 1.064 86 I HN 0.267 nan 8.210 nan 0.000 0.414 87 E N 0.312 120.587 120.200 0.125 0.000 2.058 87 E HA -0.216 4.253 4.350 0.199 0.000 0.194 87 E C 2.167 178.794 176.600 0.045 0.000 0.997 87 E CA 1.983 58.449 56.400 0.109 0.000 0.801 87 E CB -0.153 29.646 29.700 0.165 0.000 0.746 87 E HN 0.453 nan 8.360 nan 0.000 0.450 88 T N 0.907 115.489 114.554 0.045 0.000 2.708 88 T HA -0.170 4.300 4.350 0.199 0.000 0.266 88 T C 1.636 176.353 174.700 0.029 0.000 1.037 88 T CA 1.319 63.440 62.100 0.035 0.000 1.146 88 T CB -0.203 68.687 68.868 0.036 0.000 0.865 88 T HN 0.228 nan 8.240 nan 0.000 0.435 89 E N 0.571 120.786 120.200 0.027 0.000 2.058 89 E HA -0.094 4.376 4.350 0.199 0.000 0.194 89 E C 2.241 178.863 176.600 0.036 0.000 0.997 89 E CA 0.852 57.270 56.400 0.030 0.000 0.801 89 E CB -0.286 29.427 29.700 0.021 0.000 0.746 89 E HN 0.364 nan 8.360 nan 0.000 0.450 90 L N 0.963 122.201 121.223 0.025 0.000 2.017 90 L HA -0.209 4.250 4.340 0.199 0.000 0.208 90 L C 2.538 179.427 176.870 0.030 0.000 1.073 90 L CA 1.377 56.228 54.840 0.019 0.000 0.745 90 L CB -0.052 41.986 42.059 -0.035 0.000 0.894 90 L HN 0.026 nan 8.230 nan 0.000 0.432 91 R N -0.312 120.196 120.500 0.014 0.000 2.096 91 R HA -0.169 4.290 4.340 0.199 0.000 0.235 91 R C 1.848 178.159 176.300 0.019 0.000 1.127 91 R CA 1.608 57.715 56.100 0.012 0.000 0.968 91 R CB -0.444 29.862 30.300 0.009 0.000 0.861 91 R HN 0.471 nan 8.270 nan 0.000 0.440 92 D N 0.594 121.011 120.400 0.028 0.000 2.117 92 D HA -0.111 4.649 4.640 0.199 0.000 0.197 92 D C 1.879 178.204 176.300 0.042 0.000 0.987 92 D CA 1.042 55.060 54.000 0.029 0.000 0.829 92 D CB -0.105 40.717 40.800 0.037 0.000 0.961 92 D HN 0.198 nan 8.370 nan 0.000 0.460 93 I N 0.313 120.931 120.570 0.079 0.000 2.202 93 I HA -0.268 4.021 4.170 0.199 0.000 0.242 93 I C 2.423 178.592 176.117 0.087 0.000 1.091 93 I CA 0.597 61.981 61.300 0.139 0.000 1.368 93 I CB -0.118 38.002 38.000 0.199 0.000 1.058 93 I HN 0.063 nan 8.210 nan 0.000 0.410 94 C N 0.824 120.192 119.300 0.113 0.000 2.413 94 C HA -0.163 4.416 4.460 0.199 0.000 0.276 94 C C 2.616 177.537 174.990 -0.116 0.000 1.236 94 C CA 0.914 59.983 59.018 0.085 0.000 1.735 94 C CB -1.462 26.340 27.740 0.102 0.000 2.031 94 C HN 0.551 nan 8.230 nan 0.000 0.474 95 N N 1.120 119.765 118.700 -0.092 0.000 2.223 95 N HA -0.106 4.753 4.740 0.199 0.000 0.185 95 N C 1.192 176.614 175.510 -0.147 0.000 1.016 95 N CA 1.298 54.272 53.050 -0.127 0.000 0.863 95 N CB -0.547 37.900 38.487 -0.066 0.000 0.983 95 N HN 0.552 nan 8.380 nan 0.000 0.429 96 D N 0.231 120.553 120.400 -0.130 0.000 2.117 96 D HA -0.053 4.706 4.640 0.199 0.000 0.198 96 D C 2.062 178.168 176.300 -0.323 0.000 0.982 96 D CA 0.515 54.423 54.000 -0.152 0.000 0.828 96 D CB -0.171 40.593 40.800 -0.060 0.000 0.967 96 D HN 0.009 nan 8.370 nan 0.000 0.464 97 V N 0.994 120.594 119.914 -0.523 0.000 2.358 97 V HA -0.181 4.059 4.120 0.199 0.000 0.246 97 V C 2.615 178.408 176.094 -0.501 0.000 1.047 97 V CA 1.014 62.861 62.300 -0.755 0.000 1.035 97 V CB -0.405 30.672 31.823 -1.242 0.000 0.658 97 V HN 0.182 nan 8.190 nan 0.000 0.452 98 L N -0.232 120.739 121.223 -0.419 0.000 2.083 98 L HA -0.141 4.319 4.340 0.199 0.000 0.209 98 L C 2.604 179.343 176.870 -0.219 0.000 1.083 98 L CA 1.498 56.140 54.840 -0.330 0.000 0.752 98 L CB -0.555 41.261 42.059 -0.406 0.000 0.899 98 L HN 0.300 nan 8.230 nan 0.000 0.433 99 S N 0.003 115.591 115.700 -0.187 0.000 2.368 99 S HA -0.105 4.484 4.470 0.199 0.000 0.224 99 S C 1.970 176.508 174.600 -0.103 0.000 1.029 99 S CA 1.067 59.191 58.200 -0.126 0.000 0.988 99 S CB -0.242 62.905 63.200 -0.088 0.000 0.838 99 S HN 0.288 nan 8.310 nan 0.000 0.462 100 L N 0.976 122.140 121.223 -0.098 0.000 2.046 100 L HA -0.117 4.343 4.340 0.199 0.000 0.208 100 L C 2.290 179.126 176.870 -0.058 0.000 1.077 100 L CA 1.043 55.893 54.840 0.016 0.000 0.747 100 L CB -0.648 41.357 42.059 -0.091 0.000 0.896 100 L HN 0.282 nan 8.230 nan 0.000 0.432 101 L N -0.316 120.810 121.223 -0.161 0.000 2.012 101 L HA -0.273 4.186 4.340 0.199 0.000 0.210 101 L C 2.730 179.507 176.870 -0.155 0.000 1.073 101 L CA 1.617 56.349 54.840 -0.179 0.000 0.748 101 L CB -0.503 41.461 42.059 -0.158 0.000 0.891 101 L HN 0.345 nan 8.230 nan 0.000 0.431 102 E N 0.335 120.451 120.200 -0.139 0.000 2.047 102 E HA -0.285 4.185 4.350 0.199 0.000 0.191 102 E C 2.197 178.678 176.600 -0.197 0.000 0.987 102 E CA 1.495 57.813 56.400 -0.136 0.000 0.799 102 E CB 0.103 29.736 29.700 -0.112 0.000 0.752 102 E HN 0.335 nan 8.360 nan 0.000 0.449 103 K N -1.486 118.744 120.400 -0.284 0.000 2.211 103 K HA -0.016 4.423 4.320 0.199 0.000 0.201 103 K C 1.239 177.415 176.600 -0.706 0.000 1.052 103 K CA 0.796 56.752 56.287 -0.552 0.000 0.973 103 K CB 0.200 32.236 32.500 -0.773 0.000 0.766 103 K HN 0.085 nan 8.250 nan 0.000 0.466 104 F N -0.794 119.073 119.950 -0.138 0.000 2.421 104 F HA 0.166 4.812 4.527 0.198 0.000 0.270 104 F C 1.632 177.304 175.800 -0.213 0.000 0.894 104 F CA -0.489 57.424 58.000 -0.146 0.000 1.128 104 F CB 0.052 38.971 39.000 -0.134 0.000 1.011 104 F HN -0.208 nan 8.300 nan 0.000 0.788 105 L N 0.411 121.557 121.223 -0.127 0.000 2.023 105 L HA -0.114 4.345 4.340 0.199 0.000 0.205 105 L C 2.213 178.790 176.870 -0.489 0.000 1.073 105 L CA 1.434 55.968 54.840 -0.511 0.000 0.745 105 L CB -0.628 40.856 42.059 -0.960 0.000 0.900 105 L HN 0.136 nan 8.230 nan 0.000 0.435 106 I N 0.093 120.476 120.570 -0.311 0.000 2.179 106 I HA -0.184 4.105 4.170 0.199 0.000 0.242 106 I C -0.312 175.774 176.117 -0.052 0.000 1.088 106 I CA 1.296 62.532 61.300 -0.106 0.000 1.357 106 I CB -1.458 36.506 38.000 -0.059 0.000 1.051 106 I HN 0.248 nan 8.210 nan 0.000 0.409 107 P HA -0.074 nan 4.420 nan 0.000 0.223 107 P C 0.723 178.012 177.300 -0.018 0.000 1.151 107 P CA 1.422 64.495 63.100 -0.046 0.000 0.787 107 P CB -0.267 31.389 31.700 -0.074 0.000 0.788 108 N N -0.650 118.042 118.700 -0.013 0.000 2.353 108 N HA 0.133 4.992 4.740 0.199 0.000 0.185 108 N C 0.341 175.879 175.510 0.047 0.000 1.098 108 N CA -0.285 52.777 53.050 0.019 0.000 0.872 108 N CB 0.003 38.509 38.487 0.031 0.000 0.970 108 N HN 0.018 nan 8.380 nan 0.000 0.467 109 A N 1.030 123.890 122.820 0.067 0.000 2.444 109 A HA 0.170 4.609 4.320 0.199 0.000 0.273 109 A C 1.025 178.663 177.584 0.091 0.000 1.136 109 A CA -0.234 51.889 52.037 0.143 0.000 0.799 109 A CB 0.069 19.230 19.000 0.268 0.000 1.081 109 A HN 0.291 nan 8.150 nan 0.000 0.509 110 S N 1.681 117.427 115.700 0.077 0.000 2.540 110 S HA 0.205 4.794 4.470 0.199 0.000 0.218 110 S C 0.382 175.007 174.600 0.042 0.000 0.977 110 S CA -0.144 58.085 58.200 0.049 0.000 0.918 110 S CB 0.019 63.242 63.200 0.038 0.000 0.806 110 S HN 0.760 nan 8.310 nan 0.000 0.496 111 Q N -0.338 119.491 119.800 0.048 0.000 2.394 111 Q HA 0.720 5.179 4.340 0.199 0.000 0.273 111 Q C 0.647 176.666 176.000 0.032 0.000 1.089 111 Q CA -0.356 55.466 55.803 0.033 0.000 0.812 111 Q CB 1.997 30.750 28.738 0.027 0.000 1.353 111 Q HN 0.220 nan 8.270 nan 0.000 0.438 112 A N 1.336 124.166 122.820 0.016 0.000 1.877 112 A HA -0.245 4.194 4.320 0.199 0.000 0.216 112 A C 1.802 179.379 177.584 -0.012 0.000 1.186 112 A CA 2.081 54.120 52.037 0.003 0.000 0.620 112 A CB -0.401 18.591 19.000 -0.013 0.000 0.822 112 A HN 0.942 nan 8.150 nan 0.000 0.443 113 E N 0.496 120.682 120.200 -0.023 0.000 2.118 113 E HA -0.212 4.258 4.350 0.199 0.000 0.195 113 E C 2.046 178.634 176.600 -0.021 0.000 0.992 113 E CA 1.880 58.254 56.400 -0.045 0.000 0.804 113 E CB -0.129 29.574 29.700 0.004 0.000 0.741 113 E HN 0.728 nan 8.360 nan 0.000 0.458 114 S N -0.089 115.594 115.700 -0.028 0.000 2.446 114 S HA -0.021 4.568 4.470 0.199 0.000 0.225 114 S C 1.910 176.524 174.600 0.023 0.000 1.016 114 S CA 0.627 58.759 58.200 -0.112 0.000 0.943 114 S CB -0.045 63.102 63.200 -0.089 0.000 0.786 114 S HN 0.140 nan 8.310 nan 0.000 0.508 115 K N 1.158 121.621 120.400 0.106 0.000 2.063 115 K HA -0.035 4.404 4.320 0.199 0.000 0.208 115 K C 1.896 178.559 176.600 0.104 0.000 1.048 115 K CA 1.535 57.910 56.287 0.147 0.000 0.928 115 K CB -0.416 32.133 32.500 0.082 0.000 0.713 115 K HN 0.269 nan 8.250 nan 0.000 0.442 116 V N 0.800 120.740 119.914 0.043 0.000 2.427 116 V HA -0.222 4.017 4.120 0.199 0.000 0.248 116 V C 1.939 178.046 176.094 0.022 0.000 1.051 116 V CA 1.706 64.016 62.300 0.016 0.000 1.048 116 V CB -0.540 31.264 31.823 -0.032 0.000 0.666 116 V HN 0.312 nan 8.190 nan 0.000 0.456 117 F N 0.310 120.177 119.950 -0.138 0.000 2.075 117 F HA -0.211 4.438 4.527 0.203 0.000 0.297 117 F C 2.242 177.962 175.800 -0.134 0.000 1.113 117 F CA 1.791 59.677 58.000 -0.190 0.000 1.218 117 F CB -0.456 38.324 39.000 -0.367 0.000 0.984 117 F HN 0.184 nan 8.300 nan 0.000 0.472 118 Y N 0.178 120.641 120.300 0.271 0.000 2.263 118 Y HA -0.107 4.564 4.550 0.203 0.000 0.292 118 Y C 2.329 178.226 175.900 -0.004 0.000 1.130 118 Y CA 1.277 59.471 58.100 0.156 0.000 1.179 118 Y CB -1.029 37.510 38.460 0.132 0.000 0.998 118 Y HN 0.047 nan 8.280 nan 0.000 0.532 119 L N 0.082 121.384 121.223 0.132 0.000 2.083 119 L HA -0.222 4.237 4.340 0.199 0.000 0.209 119 L C 2.534 179.326 176.870 -0.130 0.000 1.083 119 L CA 1.535 56.368 54.840 -0.012 0.000 0.752 119 L CB -0.498 41.549 42.059 -0.019 0.000 0.899 119 L HN 0.135 nan 8.230 nan 0.000 0.433 120 K N 0.388 120.720 120.400 -0.114 0.000 2.032 120 K HA -0.255 4.185 4.320 0.199 0.000 0.209 120 K C 2.249 178.716 176.600 -0.221 0.000 1.048 120 K CA 1.765 57.966 56.287 -0.143 0.000 0.927 120 K CB -0.122 32.303 32.500 -0.124 0.000 0.712 120 K HN 0.164 nan 8.250 nan 0.000 0.441 121 M N 0.998 120.498 119.600 -0.167 0.000 2.117 121 M HA -0.212 4.387 4.480 0.199 0.000 0.262 121 M C 2.254 178.541 176.300 -0.021 0.000 1.065 121 M CA 1.771 57.053 55.300 -0.030 0.000 1.114 121 M CB -0.102 32.548 32.600 0.083 0.000 1.361 121 M HN 0.084 nan 8.290 nan 0.000 0.408 122 K N -0.498 119.847 120.400 -0.090 0.000 2.057 122 K HA -0.133 4.306 4.320 0.199 0.000 0.207 122 K C 1.832 178.289 176.600 -0.239 0.000 1.049 122 K CA 1.658 57.883 56.287 -0.104 0.000 0.931 122 K CB -0.494 31.971 32.500 -0.057 0.000 0.714 122 K HN 0.486 nan 8.250 nan 0.000 0.440 123 G N 1.028 109.446 108.800 -0.637 0.000 2.440 123 G HA2 -0.262 3.818 3.960 0.199 0.000 0.218 123 G HA3 -0.262 3.818 3.960 0.199 0.000 0.218 123 G C 1.051 175.363 174.900 -0.980 0.000 1.154 123 G CA 1.159 45.434 45.100 -1.375 0.000 0.767 123 G HN 0.345 nan 8.290 nan 0.000 0.552 124 D N -0.213 119.801 120.400 -0.642 0.000 2.117 124 D HA -0.070 4.690 4.640 0.199 0.000 0.198 124 D C 2.111 177.786 176.300 -1.041 0.000 0.982 124 D CA 0.801 54.419 54.000 -0.636 0.000 0.828 124 D CB -0.271 40.218 40.800 -0.519 0.000 0.967 124 D HN 0.432 nan 8.370 nan 0.000 0.464 125 Y N -0.520 119.418 120.300 -0.603 0.000 2.314 125 Y HA -0.128 4.542 4.550 0.200 0.000 0.293 125 Y C 2.104 177.764 175.900 -0.400 0.000 1.129 125 Y CA 0.642 58.452 58.100 -0.483 0.000 1.201 125 Y CB -0.424 37.844 38.460 -0.319 0.000 0.999 125 Y HN 0.018 nan 8.280 nan 0.000 0.541 126 Y N -0.163 120.022 120.300 -0.193 0.000 2.242 126 Y HA -0.214 4.453 4.550 0.196 0.000 0.291 126 Y C 2.644 178.471 175.900 -0.123 0.000 1.137 126 Y CA 1.495 59.506 58.100 -0.147 0.000 1.181 126 Y CB -0.440 37.910 38.460 -0.183 0.000 0.989 126 Y HN -0.001 nan 8.280 nan 0.000 0.527 127 R N -0.792 119.669 120.500 -0.066 0.000 2.081 127 R HA -0.207 4.252 4.340 0.199 0.000 0.235 127 R C 1.711 178.034 176.300 0.039 0.000 1.131 127 R CA 1.721 57.852 56.100 0.051 0.000 0.960 127 R CB -0.494 29.865 30.300 0.099 0.000 0.856 127 R HN 0.245 nan 8.270 nan 0.000 0.436 128 Y N 0.765 121.029 120.300 -0.060 0.000 2.242 128 Y HA -0.117 4.552 4.550 0.198 0.000 0.291 128 Y C 2.120 177.945 175.900 -0.126 0.000 1.137 128 Y CA 0.510 58.533 58.100 -0.128 0.000 1.181 128 Y CB -0.673 37.668 38.460 -0.199 0.000 0.989 128 Y HN 0.068 nan 8.280 nan 0.000 0.527 129 L N -0.769 120.489 121.223 0.057 0.000 2.083 129 L HA -0.200 4.259 4.340 0.199 0.000 0.209 129 L C 2.588 179.466 176.870 0.013 0.000 1.083 129 L CA 1.075 55.928 54.840 0.021 0.000 0.752 129 L CB -0.667 41.421 42.059 0.048 0.000 0.899 129 L HN 0.195 nan 8.230 nan 0.000 0.433 130 A N -0.183 122.668 122.820 0.053 0.000 1.933 130 A HA -0.214 4.225 4.320 0.199 0.000 0.218 130 A C 2.076 179.646 177.584 -0.022 0.000 1.175 130 A CA 1.464 53.528 52.037 0.045 0.000 0.628 130 A CB -0.384 18.677 19.000 0.101 0.000 0.814 130 A HN 0.450 nan 8.150 nan 0.000 0.444 131 E N -0.440 119.717 120.200 -0.071 0.000 2.265 131 E HA -0.103 4.367 4.350 0.199 0.000 0.196 131 E C 1.360 177.746 176.600 -0.356 0.000 0.996 131 E CA 1.390 57.676 56.400 -0.190 0.000 0.832 131 E CB -0.130 29.415 29.700 -0.258 0.000 0.756 131 E HN 0.665 nan 8.360 nan 0.000 0.491 132 V N -2.988 116.735 119.914 -0.318 0.000 3.276 132 V HA 0.489 4.728 4.120 0.199 0.000 0.319 132 V C 0.441 176.499 176.094 -0.060 0.000 1.427 132 V CA -0.343 61.786 62.300 -0.284 0.000 1.102 132 V CB 0.140 31.698 31.823 -0.441 0.000 1.020 132 V HN 0.035 nan 8.190 nan 0.000 0.456 133 A N 1.323 124.126 122.820 -0.029 0.000 2.425 133 A HA 0.759 5.198 4.320 0.199 0.000 0.249 133 A C 0.929 178.533 177.584 0.035 0.000 1.084 133 A CA 0.419 52.464 52.037 0.013 0.000 0.781 133 A CB 0.178 19.191 19.000 0.022 0.000 1.019 133 A HN 1.527 nan 8.150 nan 0.000 0.490 134 A N 1.975 124.817 122.820 0.038 0.000 2.540 134 A HA 0.410 4.849 4.320 0.199 0.000 0.239 134 A C 1.658 179.262 177.584 0.033 0.000 1.061 134 A CA 0.348 52.409 52.037 0.040 0.000 0.758 134 A CB -0.380 18.641 19.000 0.036 0.000 0.991 134 A HN 1.823 nan 8.150 nan 0.000 0.502 135 G N 0.916 109.736 108.800 0.033 0.000 2.507 135 G HA2 -0.273 3.806 3.960 0.199 0.000 0.221 135 G HA3 -0.273 3.806 3.960 0.199 0.000 0.221 135 G C 0.830 175.741 174.900 0.019 0.000 1.119 135 G CA 1.357 46.472 45.100 0.025 0.000 0.751 135 G HN 0.780 nan 8.290 nan 0.000 0.574 136 D N 0.493 120.905 120.400 0.020 0.000 2.224 136 D HA -0.026 4.733 4.640 0.199 0.000 0.205 136 D C 1.531 177.841 176.300 0.015 0.000 0.965 136 D CA 0.785 54.794 54.000 0.016 0.000 0.852 136 D CB -0.035 40.774 40.800 0.015 0.000 0.947 136 D HN 0.219 nan 8.370 nan 0.000 0.494 137 D N -0.094 120.318 120.400 0.020 0.000 2.366 137 D HA -0.022 4.737 4.640 0.199 0.000 0.205 137 D C 1.782 178.096 176.300 0.023 0.000 1.022 137 D CA 0.087 54.100 54.000 0.022 0.000 0.868 137 D CB 0.227 41.044 40.800 0.029 0.000 0.953 137 D HN 0.155 nan 8.370 nan 0.000 0.514 138 K N 1.587 122.001 120.400 0.022 0.000 2.074 138 K HA -0.214 4.225 4.320 0.199 0.000 0.209 138 K C 1.950 178.561 176.600 0.019 0.000 1.048 138 K CA 1.276 57.577 56.287 0.023 0.000 0.926 138 K CB 0.161 32.673 32.500 0.019 0.000 0.713 138 K HN -0.037 nan 8.250 nan 0.000 0.444 139 K N -0.277 120.129 120.400 0.010 0.000 2.026 139 K HA -0.126 4.313 4.320 0.199 0.000 0.208 139 K C 2.072 178.669 176.600 -0.004 0.000 1.048 139 K CA 1.750 58.040 56.287 0.006 0.000 0.929 139 K CB -0.451 32.049 32.500 0.001 0.000 0.713 139 K HN 0.281 nan 8.250 nan 0.000 0.439 140 G N 1.518 110.310 108.800 -0.014 0.000 2.440 140 G HA2 -0.243 3.836 3.960 0.199 0.000 0.218 140 G HA3 -0.243 3.836 3.960 0.199 0.000 0.218 140 G C 1.537 176.390 174.900 -0.078 0.000 1.154 140 G CA 1.129 46.204 45.100 -0.042 0.000 0.767 140 G HN 0.313 nan 8.290 nan 0.000 0.552 141 I N 0.149 120.702 120.570 -0.028 0.000 2.252 141 I HA -0.127 4.163 4.170 0.199 0.000 0.245 141 I C 2.789 178.899 176.117 -0.012 0.000 1.102 141 I CA 0.367 61.665 61.300 -0.005 0.000 1.385 141 I CB -0.179 37.882 38.000 0.103 0.000 1.064 141 I HN 0.027 nan 8.210 nan 0.000 0.414 142 V N 0.838 120.781 119.914 0.049 0.000 2.287 142 V HA -0.327 3.912 4.120 0.199 0.000 0.248 142 V C 2.072 178.222 176.094 0.094 0.000 1.053 142 V CA 2.068 64.453 62.300 0.142 0.000 1.027 142 V CB -0.698 31.195 31.823 0.117 0.000 0.646 142 V HN 0.409 nan 8.190 nan 0.000 0.447 143 D N -0.686 119.711 120.400 -0.005 0.000 2.123 143 D HA -0.163 4.596 4.640 0.199 0.000 0.196 143 D C 2.369 178.556 176.300 -0.189 0.000 0.992 143 D CA 1.031 54.996 54.000 -0.058 0.000 0.833 143 D CB -0.279 40.481 40.800 -0.066 0.000 0.954 143 D HN 0.354 nan 8.370 nan 0.000 0.455 144 Q N 0.259 119.853 119.800 -0.343 0.000 2.061 144 Q HA -0.117 4.343 4.340 0.199 0.000 0.204 144 Q C 2.260 177.917 176.000 -0.571 0.000 0.984 144 Q CA 0.913 56.333 55.803 -0.638 0.000 0.846 144 Q CB -0.681 27.252 28.738 -1.341 0.000 0.902 144 Q HN 0.191 nan 8.270 nan 0.000 0.421 145 S N 0.292 115.737 115.700 -0.424 0.000 2.356 145 S HA -0.213 4.376 4.470 0.199 0.000 0.223 145 S C 1.933 176.131 174.600 -0.669 0.000 1.032 145 S CA 1.714 59.639 58.200 -0.458 0.000 1.005 145 S CB -0.060 63.001 63.200 -0.232 0.000 0.867 145 S HN 0.427 nan 8.310 nan 0.000 0.449 146 Q N 0.084 119.564 119.800 -0.534 0.000 2.084 146 Q HA -0.152 4.307 4.340 0.199 0.000 0.202 146 Q C 2.300 178.121 176.000 -0.297 0.000 0.978 146 Q CA 1.626 57.154 55.803 -0.458 0.000 0.844 146 Q CB -0.186 28.535 28.738 -0.029 0.000 0.898 146 Q HN 0.648 nan 8.270 nan 0.000 0.426 147 Q N -0.448 119.214 119.800 -0.231 0.000 2.096 147 Q HA -0.183 4.277 4.340 0.199 0.000 0.204 147 Q C 2.016 177.886 176.000 -0.217 0.000 0.982 147 Q CA 1.470 57.169 55.803 -0.173 0.000 0.850 147 Q CB -0.163 28.479 28.738 -0.160 0.000 0.901 147 Q HN 0.495 nan 8.270 nan 0.000 0.422 148 A N -0.105 122.521 122.820 -0.323 0.000 1.873 148 A HA -0.188 4.251 4.320 0.199 0.000 0.215 148 A C 1.691 179.062 177.584 -0.356 0.000 1.186 148 A CA 1.251 53.097 52.037 -0.317 0.000 0.616 148 A CB -0.838 17.956 19.000 -0.343 0.000 0.823 148 A HN 0.372 nan 8.150 nan 0.000 0.442 149 Y N -0.324 119.620 120.300 -0.594 0.000 2.224 149 Y HA -0.198 4.483 4.550 0.218 0.000 0.289 149 Y C 2.685 178.129 175.900 -0.760 0.000 1.146 149 Y CA 1.686 59.237 58.100 -0.916 0.000 1.182 149 Y CB -0.606 36.701 38.460 -1.921 0.000 0.983 149 Y HN 0.441 nan 8.280 nan 0.000 0.524 150 Q N 0.600 120.190 119.800 -0.350 0.000 2.079 150 Q HA -0.202 4.257 4.340 0.199 0.000 0.200 150 Q C 2.198 178.267 176.000 0.116 0.000 0.974 150 Q CA 2.036 57.871 55.803 0.054 0.000 0.840 150 Q CB -0.266 28.538 28.738 0.110 0.000 0.898 150 Q HN 0.578 nan 8.270 nan 0.000 0.430 151 E N -1.016 119.190 120.200 0.010 0.000 2.072 151 E HA -0.180 4.289 4.350 0.199 0.000 0.191 151 E C 1.754 178.383 176.600 0.048 0.000 0.985 151 E CA 0.992 57.410 56.400 0.031 0.000 0.801 151 E CB -0.240 29.451 29.700 -0.015 0.000 0.750 151 E HN 0.438 nan 8.360 nan 0.000 0.452 152 A N 0.628 123.458 122.820 0.017 0.000 1.902 152 A HA -0.193 4.246 4.320 0.199 0.000 0.217 152 A C 2.016 179.658 177.584 0.098 0.000 1.181 152 A CA 1.370 53.428 52.037 0.035 0.000 0.623 152 A CB -0.962 18.044 19.000 0.011 0.000 0.818 152 A HN 0.505 nan 8.150 nan 0.000 0.443 153 F N 0.959 120.925 119.950 0.027 0.000 2.095 153 F HA -0.189 4.426 4.527 0.147 0.000 0.298 153 F C 2.349 178.202 175.800 0.088 0.000 1.104 153 F CA 2.178 60.245 58.000 0.112 0.000 1.232 153 F CB -0.070 39.087 39.000 0.262 0.000 0.987 153 F HN 0.225 nan 8.300 nan 0.000 0.475 154 E N 0.539 120.863 120.200 0.206 0.000 2.051 154 E HA -0.208 4.261 4.350 0.199 0.000 0.192 154 E C 2.472 179.066 176.600 -0.009 0.000 0.991 154 E CA 1.793 58.253 56.400 0.101 0.000 0.799 154 E CB -0.667 29.110 29.700 0.127 0.000 0.748 154 E HN 0.499 nan 8.360 nan 0.000 0.449 155 I N 1.508 122.078 120.570 0.000 0.000 2.252 155 I HA -0.254 4.036 4.170 0.199 0.000 0.245 155 I C 2.611 178.684 176.117 -0.074 0.000 1.102 155 I CA 1.335 62.620 61.300 -0.025 0.000 1.385 155 I CB -0.409 37.586 38.000 -0.010 0.000 1.064 155 I HN 0.065 nan 8.210 nan 0.000 0.414 156 S N 1.118 116.752 115.700 -0.111 0.000 2.382 156 S HA -0.258 4.332 4.470 0.199 0.000 0.228 156 S C 1.996 176.486 174.600 -0.184 0.000 1.027 156 S CA 1.487 59.592 58.200 -0.159 0.000 0.991 156 S CB -0.352 62.749 63.200 -0.164 0.000 0.823 156 S HN 0.323 nan 8.310 nan 0.000 0.469 157 K N 1.392 121.643 120.400 -0.249 0.000 2.217 157 K HA 0.120 4.559 4.320 0.199 0.000 0.202 157 K C 2.062 178.595 176.600 -0.111 0.000 1.051 157 K CA 1.015 57.168 56.287 -0.224 0.000 0.952 157 K CB -0.079 32.225 32.500 -0.326 0.000 0.736 157 K HN 0.229 nan 8.250 nan 0.000 0.453 158 K N 0.031 120.382 120.400 -0.082 0.000 2.243 158 K HA 0.010 4.449 4.320 0.199 0.000 0.201 158 K C 1.068 177.646 176.600 -0.037 0.000 1.051 158 K CA 0.841 57.103 56.287 -0.043 0.000 0.970 158 K CB 0.419 32.905 32.500 -0.024 0.000 0.755 158 K HN 0.210 nan 8.250 nan 0.000 0.465 159 E N -0.629 119.541 120.200 -0.050 0.000 2.465 159 E HA 0.184 4.653 4.350 0.199 0.000 0.209 159 E C 0.685 177.265 176.600 -0.033 0.000 0.951 159 E CA 0.228 56.606 56.400 -0.037 0.000 0.997 159 E CB 0.708 30.384 29.700 -0.039 0.000 1.025 159 E HN 0.175 nan 8.360 nan 0.000 0.500 160 M N 0.939 120.505 119.600 -0.057 0.000 2.598 160 M HA 0.282 4.882 4.480 0.199 0.000 0.317 160 M C -0.323 175.990 176.300 0.022 0.000 1.179 160 M CA -0.700 54.584 55.300 -0.025 0.000 0.936 160 M CB 2.225 34.727 32.600 -0.162 0.000 1.713 160 M HN -0.285 nan 8.290 nan 0.000 0.460 161 Q N 1.736 121.592 119.800 0.093 0.000 2.373 161 Q HA 0.109 4.568 4.340 0.199 0.000 0.255 161 Q C -1.712 174.325 176.000 0.062 0.000 0.980 161 Q CA -1.057 54.782 55.803 0.061 0.000 0.882 161 Q CB 0.403 29.174 28.738 0.054 0.000 1.249 161 Q HN 0.286 nan 8.270 nan 0.000 0.438 162 P HA -0.157 nan 4.420 nan 0.000 0.223 162 P C 0.537 177.853 177.300 0.026 0.000 1.144 162 P CA 1.254 64.364 63.100 0.016 0.000 0.783 162 P CB 0.179 31.878 31.700 -0.002 0.000 0.771 163 T N -6.374 108.198 114.554 0.029 0.000 3.086 163 T HA 0.018 4.487 4.350 0.199 0.000 0.250 163 T C 0.551 175.279 174.700 0.046 0.000 1.074 163 T CA -0.275 61.834 62.100 0.015 0.000 0.988 163 T CB -1.192 67.672 68.868 -0.007 0.000 0.988 163 T HN 0.145 nan 8.240 nan 0.000 0.530 164 H N 3.006 122.077 119.070 0.002 0.000 3.046 164 H HA 0.151 4.820 4.556 0.189 0.000 0.303 164 H C -1.586 173.755 175.328 0.022 0.000 1.002 164 H CA -1.446 54.609 56.048 0.012 0.000 1.460 164 H CB 1.040 30.807 29.762 0.009 0.000 1.493 164 H HN -0.031 nan 8.280 nan 0.000 0.559 165 P HA -0.186 nan 4.420 nan 0.000 0.218 165 P C 1.204 178.645 177.300 0.235 0.000 1.148 165 P CA 1.284 64.466 63.100 0.136 0.000 0.822 165 P CB 0.209 31.946 31.700 0.062 0.000 0.784 166 I N -0.885 119.955 120.570 0.450 0.000 2.315 166 I HA -0.198 4.092 4.170 0.199 0.000 0.248 166 I C 2.748 178.928 176.117 0.104 0.000 1.117 166 I CA 1.161 62.600 61.300 0.231 0.000 1.404 166 I CB -0.352 37.757 38.000 0.180 0.000 1.071 166 I HN -0.117 nan 8.210 nan 0.000 0.419 167 R N 1.400 121.953 120.500 0.089 0.000 2.075 167 R HA -0.131 4.328 4.340 0.199 0.000 0.232 167 R C 2.320 178.675 176.300 0.093 0.000 1.126 167 R CA 1.335 57.455 56.100 0.033 0.000 0.963 167 R CB -0.161 30.143 30.300 0.008 0.000 0.858 167 R HN 0.277 nan 8.270 nan 0.000 0.435 168 L N -0.245 121.048 121.223 0.116 0.000 2.056 168 L HA -0.052 4.408 4.340 0.199 0.000 0.207 168 L C 2.556 179.497 176.870 0.119 0.000 1.078 168 L CA 1.397 56.305 54.840 0.113 0.000 0.749 168 L CB -0.626 41.488 42.059 0.092 0.000 0.901 168 L HN 0.475 nan 8.230 nan 0.000 0.433 169 G N -0.069 108.796 108.800 0.109 0.000 2.422 169 G HA2 -0.264 3.815 3.960 0.199 0.000 0.218 169 G HA3 -0.264 3.815 3.960 0.199 0.000 0.218 169 G C 1.555 176.515 174.900 0.099 0.000 1.146 169 G CA 0.648 45.804 45.100 0.093 0.000 0.769 169 G HN 0.209 nan 8.290 nan 0.000 0.547 170 L N 1.529 122.817 121.223 0.110 0.000 1.994 170 L HA 0.121 4.580 4.340 0.199 0.000 0.208 170 L C 3.044 180.048 176.870 0.223 0.000 1.071 170 L CA 2.335 57.265 54.840 0.150 0.000 0.745 170 L CB -0.909 41.242 42.059 0.155 0.000 0.892 170 L HN 0.220 nan 8.230 nan 0.000 0.431 171 A N -0.653 122.321 122.820 0.257 0.000 1.940 171 A HA -0.228 4.212 4.320 0.199 0.000 0.219 171 A C 2.283 180.004 177.584 0.228 0.000 1.176 171 A CA 2.065 54.284 52.037 0.303 0.000 0.631 171 A CB -1.073 18.094 19.000 0.278 0.000 0.814 171 A HN 0.543 nan 8.150 nan 0.000 0.446 172 L N 0.218 121.546 121.223 0.175 0.000 1.994 172 L HA -0.175 4.284 4.340 0.199 0.000 0.208 172 L C 1.878 178.843 176.870 0.159 0.000 1.071 172 L CA 2.534 57.463 54.840 0.149 0.000 0.745 172 L CB -0.647 41.477 42.059 0.108 0.000 0.892 172 L HN 0.342 nan 8.230 nan 0.000 0.431 173 N N -1.125 117.644 118.700 0.115 0.000 2.188 173 N HA -0.173 4.686 4.740 0.199 0.000 0.184 173 N C 1.648 177.105 175.510 -0.088 0.000 1.018 173 N CA 1.094 54.184 53.050 0.067 0.000 0.858 173 N CB -0.468 38.073 38.487 0.089 0.000 0.989 173 N HN 0.332 nan 8.380 nan 0.000 0.426 174 F N 1.234 120.928 119.950 -0.425 0.000 2.259 174 F HA 0.061 4.699 4.527 0.186 0.000 0.298 174 F C 2.475 178.223 175.800 -0.087 0.000 1.088 174 F CA 0.540 58.143 58.000 -0.661 0.000 1.358 174 F CB -0.858 37.877 39.000 -0.442 0.000 1.040 174 F HN -0.011 nan 8.300 nan 0.000 0.505 175 S N -0.391 115.437 115.700 0.214 0.000 2.383 175 S HA -0.104 4.486 4.470 0.199 0.000 0.227 175 S C 2.200 176.989 174.600 0.316 0.000 1.026 175 S CA 1.434 59.799 58.200 0.276 0.000 0.981 175 S CB -0.586 62.831 63.200 0.360 0.000 0.818 175 S HN 0.115 nan 8.310 nan 0.000 0.472 176 V N 1.470 121.600 119.914 0.359 0.000 2.515 176 V HA -0.050 4.189 4.120 0.199 0.000 0.250 176 V C 1.983 178.209 176.094 0.219 0.000 1.058 176 V CA 1.834 64.341 62.300 0.346 0.000 1.064 176 V CB -0.951 31.069 31.823 0.328 0.000 0.675 176 V HN 0.666 nan 8.190 nan 0.000 0.461 177 F N 0.424 120.398 119.950 0.039 0.000 2.095 177 F HA -0.256 4.385 4.527 0.189 0.000 0.298 177 F C 2.212 177.985 175.800 -0.045 0.000 1.104 177 F CA 1.845 59.842 58.000 -0.005 0.000 1.232 177 F CB -0.526 38.434 39.000 -0.067 0.000 0.987 177 F HN 0.180 nan 8.300 nan 0.000 0.475 178 Y N -1.080 119.177 120.300 -0.072 0.000 2.145 178 Y HA -0.263 4.398 4.550 0.184 0.000 0.286 178 Y C 2.473 178.167 175.900 -0.343 0.000 1.145 178 Y CA 2.278 60.215 58.100 -0.271 0.000 1.148 178 Y CB -1.421 36.911 38.460 -0.214 0.000 0.981 178 Y HN 0.251 nan 8.280 nan 0.000 0.507 179 Y N 0.672 120.794 120.300 -0.298 0.000 2.163 179 Y HA -0.207 4.464 4.550 0.201 0.000 0.288 179 Y C 2.094 177.794 175.900 -0.332 0.000 1.136 179 Y CA 2.067 59.866 58.100 -0.501 0.000 1.147 179 Y CB -0.086 37.750 38.460 -1.041 0.000 0.987 179 Y HN 0.179 nan 8.280 nan 0.000 0.509 180 E N -1.054 119.124 120.200 -0.037 0.000 2.216 180 E HA -0.045 4.424 4.350 0.199 0.000 0.192 180 E C 1.746 178.261 176.600 -0.142 0.000 0.973 180 E CA 0.664 57.047 56.400 -0.028 0.000 0.851 180 E CB 0.312 30.085 29.700 0.122 0.000 0.804 180 E HN 0.395 nan 8.360 nan 0.000 0.477 181 I N 0.367 120.775 120.570 -0.271 0.000 2.729 181 I HA -0.033 4.256 4.170 0.199 0.000 0.256 181 I C 2.073 177.943 176.117 -0.411 0.000 1.115 181 I CA 0.802 61.901 61.300 -0.335 0.000 1.446 181 I CB -0.506 37.208 38.000 -0.477 0.000 1.176 181 I HN 0.081 nan 8.210 nan 0.000 0.446 182 L N 0.706 121.592 121.223 -0.561 0.000 2.558 182 L HA 0.086 4.545 4.340 0.199 0.000 0.225 182 L C 0.510 177.234 176.870 -0.244 0.000 1.128 182 L CA 0.139 54.768 54.840 -0.351 0.000 0.868 182 L CB -0.354 41.532 42.059 -0.290 0.000 1.006 182 L HN 0.352 nan 8.230 nan 0.000 0.454 183 N N 0.838 119.356 118.700 -0.303 0.000 2.740 183 N HA -0.192 4.667 4.740 0.199 0.000 0.248 183 N C -0.542 174.781 175.510 -0.312 0.000 1.062 183 N CA 0.693 53.540 53.050 -0.339 0.000 0.704 183 N CB -1.089 37.250 38.487 -0.247 0.000 0.968 183 N HN 0.138 nan 8.380 nan 0.000 0.547 184 S N 0.413 115.936 115.700 -0.295 0.000 2.150 184 S HA 0.300 4.889 4.470 0.199 0.000 0.171 184 S C -1.502 172.936 174.600 -0.270 0.000 1.620 184 S CA -0.786 57.280 58.200 -0.225 0.000 1.190 184 S CB 1.717 64.843 63.200 -0.124 0.000 1.102 184 S HN 0.263 nan 8.310 nan 0.000 0.464 185 P HA -0.034 nan 4.420 nan 0.000 0.222 185 P C 0.728 177.954 177.300 -0.123 0.000 1.153 185 P CA 0.934 63.893 63.100 -0.234 0.000 0.798 185 P CB 0.373 31.944 31.700 -0.215 0.000 0.796 186 E N 0.514 120.633 120.200 -0.135 0.000 2.107 186 E HA -0.095 4.374 4.350 0.199 0.000 0.191 186 E C 2.115 178.615 176.600 -0.167 0.000 0.982 186 E CA 1.070 57.405 56.400 -0.108 0.000 0.809 186 E CB -0.526 29.111 29.700 -0.105 0.000 0.756 186 E HN 0.251 nan 8.360 nan 0.000 0.459 187 K N 0.347 120.575 120.400 -0.286 0.000 2.057 187 K HA -0.092 4.348 4.320 0.199 0.000 0.207 187 K C 2.192 178.536 176.600 -0.427 0.000 1.049 187 K CA 1.146 57.136 56.287 -0.495 0.000 0.931 187 K CB -0.220 31.753 32.500 -0.879 0.000 0.714 187 K HN 0.130 nan 8.250 nan 0.000 0.440 188 A N 1.034 123.686 122.820 -0.281 0.000 1.883 188 A HA -0.211 4.229 4.320 0.199 0.000 0.217 188 A C 2.478 180.122 177.584 0.100 0.000 1.186 188 A CA 1.693 53.668 52.037 -0.104 0.000 0.624 188 A CB -0.998 17.818 19.000 -0.307 0.000 0.822 188 A HN 0.424 nan 8.150 nan 0.000 0.444 189 C N -1.370 117.990 119.300 0.100 0.000 2.446 189 C HA -0.016 4.563 4.460 0.199 0.000 0.277 189 C C 3.343 178.390 174.990 0.095 0.000 1.275 189 C CA 1.294 60.433 59.018 0.202 0.000 1.727 189 C CB -0.975 26.860 27.740 0.159 0.000 2.010 189 C HN 0.701 nan 8.230 nan 0.000 0.486 190 S N 0.504 116.205 115.700 0.002 0.000 2.368 190 S HA -0.136 4.453 4.470 0.199 0.000 0.224 190 S C 1.844 176.450 174.600 0.010 0.000 1.029 190 S CA 1.330 59.523 58.200 -0.011 0.000 0.988 190 S CB -0.392 62.759 63.200 -0.081 0.000 0.838 190 S HN 0.448 nan 8.310 nan 0.000 0.462 191 L N 2.197 123.400 121.223 -0.033 0.000 2.017 191 L HA 0.139 4.599 4.340 0.199 0.000 0.208 191 L C 2.525 179.469 176.870 0.124 0.000 1.073 191 L CA 2.349 57.199 54.840 0.016 0.000 0.745 191 L CB -1.780 40.218 42.059 -0.101 0.000 0.894 191 L HN 0.340 nan 8.230 nan 0.000 0.432 192 A N -0.433 122.483 122.820 0.160 0.000 1.902 192 A HA -0.258 4.181 4.320 0.199 0.000 0.217 192 A C 2.477 180.158 177.584 0.161 0.000 1.181 192 A CA 1.958 54.101 52.037 0.177 0.000 0.623 192 A CB -0.598 18.517 19.000 0.191 0.000 0.818 192 A HN 0.547 nan 8.150 nan 0.000 0.443 193 K N -0.879 119.595 120.400 0.124 0.000 2.057 193 K HA -0.118 4.321 4.320 0.199 0.000 0.206 193 K C 1.997 178.699 176.600 0.169 0.000 1.050 193 K CA 1.806 58.164 56.287 0.120 0.000 0.935 193 K CB -0.363 32.177 32.500 0.067 0.000 0.715 193 K HN 0.409 nan 8.250 nan 0.000 0.439 194 T N 0.818 115.453 114.554 0.136 0.000 2.720 194 T HA -0.166 4.303 4.350 0.199 0.000 0.268 194 T C 1.852 176.644 174.700 0.154 0.000 1.037 194 T CA 1.429 63.610 62.100 0.135 0.000 1.144 194 T CB -0.339 68.604 68.868 0.124 0.000 0.864 194 T HN 0.434 nan 8.240 nan 0.000 0.444 195 A N 0.741 123.670 122.820 0.182 0.000 1.898 195 A HA 0.003 4.442 4.320 0.199 0.000 0.216 195 A C 2.021 179.695 177.584 0.151 0.000 1.181 195 A CA 1.250 53.386 52.037 0.165 0.000 0.620 195 A CB -0.944 18.172 19.000 0.193 0.000 0.819 195 A HN 0.482 nan 8.150 nan 0.000 0.442 196 F N 1.165 121.146 119.950 0.051 0.000 2.075 196 F HA -0.191 4.395 4.527 0.099 0.000 0.297 196 F C 1.837 177.655 175.800 0.030 0.000 1.113 196 F CA 2.192 60.212 58.000 0.033 0.000 1.218 196 F CB -0.143 38.869 39.000 0.019 0.000 0.984 196 F HN 0.227 nan 8.300 nan 0.000 0.472 197 D N 0.246 120.798 120.400 0.253 0.000 2.144 197 D HA -0.170 4.589 4.640 0.199 0.000 0.199 197 D C 2.126 178.443 176.300 0.029 0.000 0.984 197 D CA 1.527 55.615 54.000 0.147 0.000 0.834 197 D CB -0.389 40.508 40.800 0.161 0.000 0.955 197 D HN 0.500 nan 8.370 nan 0.000 0.465 198 E N 0.181 120.399 120.200 0.031 0.000 2.208 198 E HA -0.029 4.440 4.350 0.199 0.000 0.193 198 E C 1.991 178.572 176.600 -0.032 0.000 0.988 198 E CA 0.685 57.090 56.400 0.009 0.000 0.828 198 E CB 0.092 29.810 29.700 0.029 0.000 0.763 198 E HN 0.186 nan 8.360 nan 0.000 0.478 199 A N 1.416 124.189 122.820 -0.077 0.000 1.872 199 A HA -0.114 4.325 4.320 0.199 0.000 0.214 199 A C 2.107 179.595 177.584 -0.161 0.000 1.187 199 A CA 0.654 52.619 52.037 -0.120 0.000 0.614 199 A CB -0.271 18.631 19.000 -0.162 0.000 0.826 199 A HN 0.092 nan 8.150 nan 0.000 0.442 200 I N 0.389 120.809 120.570 -0.249 0.000 2.264 200 I HA -0.264 4.026 4.170 0.199 0.000 0.248 200 I C 2.762 178.826 176.117 -0.088 0.000 1.111 200 I CA 1.538 62.719 61.300 -0.199 0.000 1.382 200 I CB -1.372 36.516 38.000 -0.185 0.000 1.060 200 I HN 0.370 nan 8.210 nan 0.000 0.418 201 A N -0.260 122.526 122.820 -0.058 0.000 2.172 201 A HA -0.112 4.328 4.320 0.199 0.000 0.216 201 A C 1.434 179.002 177.584 -0.027 0.000 1.154 201 A CA 1.021 53.042 52.037 -0.026 0.000 0.701 201 A CB -0.370 18.625 19.000 -0.009 0.000 0.789 201 A HN 0.541 nan 8.150 nan 0.000 0.465 202 E N -0.753 119.424 120.200 -0.038 0.000 3.428 202 E HA 0.247 4.717 4.350 0.199 0.000 0.191 202 E C 0.328 176.907 176.600 -0.035 0.000 0.980 202 E CA -0.191 56.191 56.400 -0.029 0.000 1.305 202 E CB 0.309 29.997 29.700 -0.021 0.000 1.105 202 E HN 0.481 nan 8.360 nan 0.000 0.455 203 L N 1.417 122.614 121.223 -0.045 0.000 2.187 203 L HA -0.221 4.239 4.340 0.199 0.000 0.213 203 L C 2.157 179.006 176.870 -0.036 0.000 1.100 203 L CA 1.420 56.233 54.840 -0.044 0.000 0.765 203 L CB -0.496 41.533 42.059 -0.050 0.000 0.904 203 L HN 0.321 nan 8.230 nan 0.000 0.437 204 D N -1.790 118.591 120.400 -0.031 0.000 2.350 204 D HA -0.200 4.559 4.640 0.199 0.000 0.216 204 D C 1.849 178.135 176.300 -0.024 0.000 0.968 204 D CA 1.314 55.296 54.000 -0.030 0.000 0.894 204 D CB -0.237 40.549 40.800 -0.024 0.000 0.909 204 D HN 0.195 nan 8.370 nan 0.000 0.520 205 T N 0.025 114.568 114.554 -0.019 0.000 3.148 205 T HA 0.102 4.571 4.350 0.199 0.000 0.253 205 T C 1.007 175.702 174.700 -0.008 0.000 1.134 205 T CA -0.278 61.815 62.100 -0.011 0.000 1.051 205 T CB -0.372 68.492 68.868 -0.006 0.000 0.959 205 T HN 0.086 nan 8.240 nan 0.000 0.525 206 L N 2.706 123.925 121.223 -0.007 0.000 2.461 206 L HA 0.285 4.744 4.340 0.199 0.000 0.272 206 L C 0.675 177.560 176.870 0.025 0.000 1.197 206 L CA -0.496 54.356 54.840 0.019 0.000 0.836 206 L CB 0.759 42.839 42.059 0.034 0.000 1.105 206 L HN 0.286 nan 8.230 nan 0.000 0.477 207 S N 0.192 115.928 115.700 0.060 0.000 2.568 207 S HA 0.319 4.908 4.470 0.199 0.000 0.302 207 S C 0.367 175.058 174.600 0.152 0.000 1.082 207 S CA -0.917 57.316 58.200 0.056 0.000 1.009 207 S CB 1.844 65.054 63.200 0.017 0.000 1.069 207 S HN 0.622 nan 8.310 nan 0.000 0.500 208 E N 0.727 121.000 120.200 0.121 0.000 2.268 208 E HA -0.119 4.350 4.350 0.199 0.000 0.195 208 E C 1.325 178.062 176.600 0.228 0.000 0.995 208 E CA 1.237 57.770 56.400 0.222 0.000 0.836 208 E CB -0.075 29.679 29.700 0.090 0.000 0.763 208 E HN 0.825 nan 8.360 nan 0.000 0.491 209 E N -0.458 119.802 120.200 0.100 0.000 2.216 209 E HA -0.063 4.407 4.350 0.199 0.000 0.192 209 E C 1.472 178.057 176.600 -0.025 0.000 0.988 209 E CA 1.257 57.672 56.400 0.026 0.000 0.834 209 E CB 0.279 29.977 29.700 -0.002 0.000 0.772 209 E HN 0.163 nan 8.360 nan 0.000 0.479 210 S N -0.832 114.863 115.700 -0.008 0.000 2.893 210 S HA 0.020 4.609 4.470 0.199 0.000 0.258 210 S C 1.442 176.002 174.600 -0.067 0.000 1.034 210 S CA -0.572 57.584 58.200 -0.073 0.000 1.167 210 S CB -0.607 62.543 63.200 -0.084 0.000 1.137 210 S HN 0.441 nan 8.310 nan 0.000 0.650 211 Y N 2.464 122.741 120.300 -0.037 0.000 2.274 211 Y HA 0.209 4.876 4.550 0.195 0.000 0.290 211 Y C 1.762 177.648 175.900 -0.023 0.000 1.145 211 Y CA 1.214 59.294 58.100 -0.033 0.000 1.203 211 Y CB -0.549 37.893 38.460 -0.030 0.000 0.984 211 Y HN 0.130 nan 8.280 nan 0.000 0.533 212 K N 0.284 120.276 120.400 -0.679 0.000 2.155 212 K HA -0.099 4.340 4.320 0.199 0.000 0.203 212 K C 1.376 177.872 176.600 -0.173 0.000 1.052 212 K CA 1.216 57.269 56.287 -0.389 0.000 0.948 212 K CB -0.101 32.119 32.500 -0.467 0.000 0.728 212 K HN 0.356 nan 8.250 nan 0.000 0.448 213 D N 0.522 120.829 120.400 -0.156 0.000 2.117 213 D HA -0.073 4.687 4.640 0.199 0.000 0.198 213 D C 1.941 178.224 176.300 -0.027 0.000 0.982 213 D CA 1.055 55.014 54.000 -0.068 0.000 0.828 213 D CB -0.101 40.669 40.800 -0.050 0.000 0.967 213 D HN -0.033 nan 8.370 nan 0.000 0.464 214 S N 0.276 115.961 115.700 -0.025 0.000 2.348 214 S HA -0.145 4.444 4.470 0.199 0.000 0.221 214 S C 2.255 176.857 174.600 0.003 0.000 1.033 214 S CA 2.017 60.216 58.200 -0.001 0.000 1.010 214 S CB -0.578 62.624 63.200 0.003 0.000 0.891 214 S HN 0.518 nan 8.310 nan 0.000 0.442 215 T N 0.965 115.525 114.554 0.010 0.000 2.867 215 T HA 0.027 4.496 4.350 0.199 0.000 0.268 215 T C 1.749 176.467 174.700 0.030 0.000 1.057 215 T CA 0.815 62.925 62.100 0.017 0.000 1.136 215 T CB -0.527 68.370 68.868 0.049 0.000 0.874 215 T HN 0.154 nan 8.240 nan 0.000 0.466 216 L N 1.361 122.594 121.223 0.016 0.000 2.042 216 L HA 0.094 4.554 4.340 0.199 0.000 0.210 216 L C 2.310 179.204 176.870 0.038 0.000 1.076 216 L CA 1.446 56.299 54.840 0.022 0.000 0.749 216 L CB -0.756 41.304 42.059 0.001 0.000 0.893 216 L HN 0.353 nan 8.230 nan 0.000 0.432 217 I N -1.505 119.089 120.570 0.040 0.000 2.315 217 I HA -0.316 3.973 4.170 0.199 0.000 0.248 217 I C 2.440 178.611 176.117 0.091 0.000 1.117 217 I CA 1.331 62.666 61.300 0.058 0.000 1.404 217 I CB -0.319 37.718 38.000 0.061 0.000 1.071 217 I HN 0.279 nan 8.210 nan 0.000 0.419 218 M N -0.044 119.612 119.600 0.093 0.000 2.159 218 M HA -0.250 4.350 4.480 0.199 0.000 0.263 218 M C 2.358 178.854 176.300 0.327 0.000 1.063 218 M CA 1.850 57.264 55.300 0.189 0.000 1.110 218 M CB -0.360 32.232 32.600 -0.013 0.000 1.374 218 M HN 0.248 nan 8.290 nan 0.000 0.411 219 Q N 0.211 120.127 119.800 0.194 0.000 2.084 219 Q HA -0.151 4.308 4.340 0.199 0.000 0.202 219 Q C 2.058 178.085 176.000 0.045 0.000 0.978 219 Q CA 1.280 57.162 55.803 0.133 0.000 0.844 219 Q CB -0.250 28.532 28.738 0.074 0.000 0.898 219 Q HN 0.542 nan 8.270 nan 0.000 0.426 220 L N 0.222 121.465 121.223 0.034 0.000 2.083 220 L HA -0.195 4.264 4.340 0.199 0.000 0.209 220 L C 2.275 179.101 176.870 -0.073 0.000 1.083 220 L CA 0.803 55.627 54.840 -0.025 0.000 0.752 220 L CB -0.428 41.628 42.059 -0.006 0.000 0.899 220 L HN 0.247 nan 8.230 nan 0.000 0.433 221 L N -0.433 120.796 121.223 0.010 0.000 2.046 221 L HA -0.216 4.243 4.340 0.199 0.000 0.208 221 L C 2.821 179.594 176.870 -0.162 0.000 1.077 221 L CA 1.327 56.155 54.840 -0.019 0.000 0.747 221 L CB -0.441 41.714 42.059 0.159 0.000 0.896 221 L HN 0.224 nan 8.230 nan 0.000 0.432 222 R N -0.197 120.199 120.500 -0.174 0.000 2.119 222 R HA -0.127 4.332 4.340 0.199 0.000 0.222 222 R C 1.755 177.872 176.300 -0.306 0.000 1.088 222 R CA 1.133 57.010 56.100 -0.372 0.000 0.984 222 R CB 0.014 30.008 30.300 -0.509 0.000 0.884 222 R HN 0.287 nan 8.270 nan 0.000 0.447 223 D N 0.284 120.537 120.400 -0.244 0.000 2.144 223 D HA -0.122 4.638 4.640 0.199 0.000 0.200 223 D C 1.332 177.387 176.300 -0.409 0.000 0.978 223 D CA 0.967 54.817 54.000 -0.251 0.000 0.833 223 D CB -0.214 40.478 40.800 -0.180 0.000 0.961 223 D HN 0.195 nan 8.370 nan 0.000 0.470 224 N N 0.357 118.719 118.700 -0.564 0.000 2.142 224 N HA -0.086 4.774 4.740 0.199 0.000 0.186 224 N C 1.777 176.530 175.510 -1.262 0.000 1.023 224 N CA 0.206 52.585 53.050 -1.119 0.000 0.852 224 N CB -0.374 37.301 38.487 -1.354 0.000 0.998 224 N HN 0.081 nan 8.380 nan 0.000 0.424 225 L N 1.436 122.224 121.223 -0.725 0.000 2.043 225 L HA -0.156 4.304 4.340 0.199 0.000 0.212 225 L C 2.079 178.796 176.870 -0.254 0.000 1.075 225 L CA 1.633 56.267 54.840 -0.344 0.000 0.752 225 L CB -1.666 40.250 42.059 -0.239 0.000 0.891 225 L HN 0.196 nan 8.230 nan 0.000 0.432 226 T N -0.370 114.011 114.554 -0.288 0.000 2.708 226 T HA -0.195 4.275 4.350 0.199 0.000 0.266 226 T C 1.900 176.497 174.700 -0.171 0.000 1.037 226 T CA 1.311 63.295 62.100 -0.193 0.000 1.146 226 T CB -0.340 68.418 68.868 -0.183 0.000 0.865 226 T HN 0.183 nan 8.240 nan 0.000 0.435 227 L N 0.121 121.175 121.223 -0.282 0.000 2.042 227 L HA -0.067 4.392 4.340 0.199 0.000 0.210 227 L C 1.801 178.650 176.870 -0.035 0.000 1.076 227 L CA 1.685 56.404 54.840 -0.202 0.000 0.749 227 L CB -0.704 41.155 42.059 -0.333 0.000 0.893 227 L HN 0.389 nan 8.230 nan 0.000 0.432 228 W N -1.241 119.965 121.300 -0.157 0.000 2.905 228 W HA 0.173 4.940 4.660 0.179 0.000 0.251 228 W C 1.827 178.336 176.519 -0.017 0.000 1.305 228 W CA 0.713 57.979 57.345 -0.130 0.000 1.465 228 W CB -1.277 28.048 29.460 -0.225 0.000 1.122 228 W HN 0.148 nan 8.180 nan 0.000 0.659 229 T N -0.503 114.137 114.554 0.144 0.000 3.044 229 T HA 0.059 4.529 4.350 0.199 0.000 0.260 229 T C 0.907 175.641 174.700 0.056 0.000 1.019 229 T CA 0.244 62.398 62.100 0.091 0.000 0.921 229 T CB 0.345 69.235 68.868 0.036 0.000 1.053 229 T HN -0.009 nan 8.240 nan 0.000 0.533 230 S N 0.000 115.735 115.700 0.058 0.000 2.498 230 S HA 0.000 4.589 4.470 0.199 0.000 0.327 230 S CA 0.000 58.219 58.200 0.032 0.000 1.107 230 S CB 0.000 63.203 63.200 0.006 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517