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 2h1s_1_D DATA FIRST_RESID 6 DATA SEQUENCE LXKVFVTRRI PAEGRVALAR AADCEVEQWD SDEPIPAKEL ERGVAGAHGL DATA SEQUENCE LCLLSDHVDK RILDAAGANL KVISTXSVGI DHLALDEIKK RGIRVGYTPD DATA SEQUENCE VLTDTTAELA VSLLLTTCRR LPEAIEEVKN GGWTSWKPLW LCGYGLTQST DATA SEQUENCE VGIIGLGRIG QAIARRLKPF GVQRFLYTGR QPRPEEAAEF QAEFVSTPEL DATA SEQUENCE AAQSDFIVVA CSLTPATEGL CNKDFFQKXK ETAVFINISR GDVVNQDDLY DATA SEQUENCE QALASGKIAA AGLDVTSPEP LPTNHPLLTL KNCVILPHIG SATHRTRNTX DATA SEQUENCE SLLAANNLLA GLRGEPXPSE L 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.820 176.870 -0.083 0.000 1.165 6 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 6 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 9 V N 4.107 124.118 119.914 0.162 0.000 2.638 9 V HA 0.554 4.672 4.120 -0.004 0.000 0.306 9 V C -1.259 174.964 176.094 0.214 0.000 1.052 9 V CA -0.763 61.633 62.300 0.159 0.000 0.885 9 V CB 1.610 33.490 31.823 0.096 0.000 0.999 9 V HN 0.667 nan 8.190 nan 0.000 0.424 10 F N 5.178 125.161 119.950 0.056 0.000 2.427 10 F HA 0.724 5.248 4.527 -0.004 0.000 0.348 10 F C -0.360 175.477 175.800 0.060 0.000 1.125 10 F CA -0.614 57.421 58.000 0.057 0.000 0.989 10 F CB 1.605 40.632 39.000 0.045 0.000 1.165 10 F HN 0.263 nan 8.300 nan 0.000 0.442 11 V N 5.162 124.733 119.914 -0.570 0.000 2.394 11 V HA 0.186 4.304 4.120 -0.004 0.000 0.282 11 V C 0.847 176.573 176.094 -0.613 0.000 1.031 11 V CA -0.085 61.971 62.300 -0.406 0.000 0.881 11 V CB 1.289 32.989 31.823 -0.205 0.000 0.982 11 V HN 0.867 nan 8.190 nan 0.000 0.451 12 T N 1.790 116.169 114.554 -0.292 0.000 3.148 12 T HA 0.258 4.606 4.350 -0.004 0.000 0.253 12 T C 0.596 175.330 174.700 0.058 0.000 1.134 12 T CA 0.285 62.305 62.100 -0.133 0.000 1.051 12 T CB 0.133 69.007 68.868 0.010 0.000 0.959 12 T HN 0.568 nan 8.240 nan 0.000 0.525 13 R N -0.404 120.129 120.500 0.055 0.000 2.728 13 R HA 0.441 4.779 4.340 -0.004 0.000 0.274 13 R C -1.480 174.845 176.300 0.041 0.000 1.030 13 R CA -1.019 55.169 56.100 0.146 0.000 0.876 13 R CB 1.549 31.915 30.300 0.111 0.000 1.259 13 R HN 0.098 nan 8.270 nan 0.000 0.468 14 R N 2.349 122.865 120.500 0.026 0.000 2.370 14 R HA 0.251 4.589 4.340 -0.004 0.000 0.309 14 R C -0.117 176.180 176.300 -0.005 0.000 1.059 14 R CA 0.085 56.178 56.100 -0.011 0.000 0.981 14 R CB 0.053 30.337 30.300 -0.028 0.000 0.972 14 R HN 0.442 nan 8.270 nan 0.000 0.437 15 I N 1.461 122.024 120.570 -0.012 0.000 2.910 15 I HA 0.639 4.807 4.170 -0.004 0.000 0.310 15 I C -2.328 173.785 176.117 -0.006 0.000 1.043 15 I CA -3.463 57.831 61.300 -0.009 0.000 1.053 15 I CB 1.781 39.774 38.000 -0.012 0.000 1.242 15 I HN 0.447 nan 8.210 nan 0.000 0.452 16 P HA 0.042 nan 4.420 nan 0.000 0.265 16 P C 0.472 177.774 177.300 0.003 0.000 1.187 16 P CA 0.143 63.247 63.100 0.007 0.000 0.766 16 P CB 0.850 32.557 31.700 0.011 0.000 0.820 17 A N 3.415 126.238 122.820 0.005 0.000 1.884 17 A HA -0.286 4.032 4.320 -0.004 0.000 0.219 17 A C 1.987 179.570 177.584 -0.001 0.000 1.197 17 A CA 1.816 53.853 52.037 0.000 0.000 0.637 17 A CB -1.240 17.760 19.000 0.000 0.000 0.827 17 A HN 0.654 nan 8.150 nan 0.000 0.450 18 E N -1.133 119.068 120.200 0.002 0.000 2.108 18 E HA -0.238 4.109 4.350 -0.004 0.000 0.203 18 E C 2.168 178.768 176.600 -0.000 0.000 1.022 18 E CA 1.245 57.645 56.400 0.001 0.000 0.823 18 E CB -0.496 29.206 29.700 0.003 0.000 0.744 18 E HN 0.643 nan 8.360 nan 0.000 0.456 19 G N 0.747 109.547 108.800 -0.000 0.000 2.421 19 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.216 19 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.216 19 G C 1.613 176.512 174.900 -0.003 0.000 1.171 19 G CA 0.873 45.973 45.100 -0.001 0.000 0.775 19 G HN 0.129 nan 8.290 nan 0.000 0.543 20 R N -0.436 120.060 120.500 -0.006 0.000 2.073 20 R HA -0.028 4.310 4.340 -0.004 0.000 0.234 20 R C 2.725 179.021 176.300 -0.006 0.000 1.134 20 R CA 1.299 57.393 56.100 -0.009 0.000 0.952 20 R CB -0.411 29.882 30.300 -0.012 0.000 0.850 20 R HN 0.261 nan 8.270 nan 0.000 0.433 21 V N 0.551 120.462 119.914 -0.005 0.000 2.490 21 V HA -0.210 3.908 4.120 -0.004 0.000 0.250 21 V C 2.278 178.371 176.094 -0.002 0.000 1.061 21 V CA 1.821 64.119 62.300 -0.004 0.000 1.064 21 V CB -0.537 31.284 31.823 -0.003 0.000 0.670 21 V HN 0.499 nan 8.190 nan 0.000 0.461 22 A N 0.000 122.820 122.820 -0.001 0.000 1.898 22 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 22 A C 2.180 179.765 177.584 0.002 0.000 1.181 22 A CA 1.589 53.627 52.037 0.001 0.000 0.620 22 A CB -0.465 18.536 19.000 0.002 0.000 0.819 22 A HN 0.505 nan 8.150 nan 0.000 0.442 23 L N -0.718 120.506 121.223 0.002 0.000 2.083 23 L HA -0.162 4.176 4.340 -0.004 0.000 0.209 23 L C 2.943 179.815 176.870 0.003 0.000 1.083 23 L CA 1.040 55.883 54.840 0.004 0.000 0.752 23 L CB -0.542 41.518 42.059 0.003 0.000 0.899 23 L HN 0.406 nan 8.230 nan 0.000 0.433 24 A N -0.143 122.677 122.820 0.001 0.000 2.121 24 A HA -0.132 4.185 4.320 -0.004 0.000 0.218 24 A C 2.326 179.911 177.584 0.001 0.000 1.154 24 A CA 1.148 53.185 52.037 0.001 0.000 0.679 24 A CB -0.381 18.618 19.000 -0.002 0.000 0.795 24 A HN 0.320 nan 8.150 nan 0.000 0.458 25 R N -0.714 119.786 120.500 0.001 0.000 2.280 25 R HA 0.256 4.594 4.340 -0.004 0.000 0.195 25 R C 0.705 177.005 176.300 0.001 0.000 0.935 25 R CA 0.518 56.618 56.100 0.000 0.000 1.033 25 R CB 0.065 30.365 30.300 -0.000 0.000 0.964 25 R HN 0.359 nan 8.270 nan 0.000 0.489 26 A N 0.808 123.628 122.820 0.002 0.000 2.457 26 A HA 0.375 4.692 4.320 -0.004 0.000 0.298 26 A C 1.172 178.756 177.584 -0.001 0.000 1.288 26 A CA 0.151 52.188 52.037 0.001 0.000 0.956 26 A CB 0.223 19.224 19.000 0.002 0.000 1.135 26 A HN 0.381 nan 8.150 nan 0.000 0.535 27 A N 2.567 125.385 122.820 -0.003 0.000 2.125 27 A HA -0.097 4.221 4.320 -0.004 0.000 0.219 27 A C 1.339 178.919 177.584 -0.007 0.000 1.156 27 A CA 1.623 53.658 52.037 -0.003 0.000 0.671 27 A CB -0.293 18.705 19.000 -0.004 0.000 0.794 27 A HN 0.815 nan 8.150 nan 0.000 0.459 28 D N -1.821 118.573 120.400 -0.011 0.000 2.328 28 D HA 0.146 4.784 4.640 -0.004 0.000 0.221 28 D C 0.093 176.377 176.300 -0.027 0.000 1.072 28 D CA -0.198 53.789 54.000 -0.022 0.000 0.850 28 D CB -0.861 39.922 40.800 -0.027 0.000 0.922 28 D HN 0.222 nan 8.370 nan 0.000 0.516 29 C N 0.469 119.762 119.300 -0.011 0.000 2.634 29 C HA 0.513 4.971 4.460 -0.004 0.000 0.313 29 C C -0.253 174.745 174.990 0.014 0.000 1.198 29 C CA -0.872 58.146 59.018 -0.001 0.000 1.605 29 C CB 2.064 29.810 27.740 0.009 0.000 2.196 29 C HN 0.129 nan 8.230 nan 0.000 0.486 30 E N 1.740 121.957 120.200 0.030 0.000 2.113 30 E HA 0.406 4.754 4.350 -0.004 0.000 0.273 30 E C -1.123 175.515 176.600 0.064 0.000 0.924 30 E CA -0.100 56.327 56.400 0.045 0.000 0.764 30 E CB 1.811 31.545 29.700 0.056 0.000 1.104 30 E HN 0.462 nan 8.360 nan 0.000 0.406 31 V N 3.779 123.725 119.914 0.053 0.000 2.347 31 V HA 0.215 4.333 4.120 -0.004 0.000 0.280 31 V C 0.349 176.482 176.094 0.066 0.000 1.021 31 V CA -0.572 61.760 62.300 0.054 0.000 0.847 31 V CB 1.407 33.244 31.823 0.023 0.000 0.990 31 V HN 0.526 nan 8.190 nan 0.000 0.444 32 E N 4.346 124.613 120.200 0.112 0.000 2.204 32 E HA 0.565 4.913 4.350 -0.004 0.000 0.276 32 E C -0.891 175.711 176.600 0.004 0.000 0.974 32 E CA -0.569 55.925 56.400 0.156 0.000 0.815 32 E CB 1.751 31.651 29.700 0.333 0.000 1.119 32 E HN 0.728 nan 8.360 nan 0.000 0.393 33 Q N 3.908 123.700 119.800 -0.013 0.000 2.359 33 Q HA 0.161 4.499 4.340 -0.004 0.000 0.274 33 Q C -1.630 174.376 176.000 0.010 0.000 1.074 33 Q CA -0.839 54.875 55.803 -0.149 0.000 0.810 33 Q CB 1.353 30.041 28.738 -0.083 0.000 1.342 33 Q HN 0.715 nan 8.270 nan 0.000 0.427 34 W N 5.247 126.392 121.300 -0.258 0.000 2.605 34 W HA 0.094 4.751 4.660 -0.004 0.000 0.327 34 W C -0.602 175.884 176.519 -0.056 0.000 1.332 34 W CA 0.105 57.413 57.345 -0.062 0.000 1.403 34 W CB 0.724 30.166 29.460 -0.029 0.000 1.452 34 W HN 0.717 nan 8.180 nan 0.000 0.503 35 D N 4.871 125.048 120.400 -0.371 0.000 2.845 35 D HA 0.113 4.751 4.640 -0.004 0.000 0.235 35 D C -0.786 175.269 176.300 -0.408 0.000 1.158 35 D CA 0.535 54.352 54.000 -0.305 0.000 0.990 35 D CB 0.156 40.833 40.800 -0.205 0.000 1.094 35 D HN 0.157 nan 8.370 nan 0.000 0.486 36 S N 0.179 115.644 115.700 -0.392 0.000 2.550 36 S HA 0.232 4.700 4.470 -0.004 0.000 0.270 36 S C 0.033 174.602 174.600 -0.052 0.000 1.145 36 S CA -0.751 57.269 58.200 -0.299 0.000 0.852 36 S CB 1.266 64.129 63.200 -0.561 0.000 1.119 36 S HN 0.058 nan 8.310 nan 0.000 0.465 37 D N 1.122 121.515 120.400 -0.012 0.000 2.333 37 D HA 0.099 4.737 4.640 -0.004 0.000 0.208 37 D C 0.002 176.358 176.300 0.094 0.000 0.984 37 D CA 0.543 54.565 54.000 0.037 0.000 0.873 37 D CB 0.209 41.016 40.800 0.013 0.000 0.935 37 D HN 0.463 nan 8.370 nan 0.000 0.521 38 E N 2.081 122.365 120.200 0.141 0.000 2.366 38 E HA 0.188 4.536 4.350 -0.004 0.000 0.266 38 E C -2.117 174.674 176.600 0.318 0.000 1.051 38 E CA -2.114 54.406 56.400 0.199 0.000 0.884 38 E CB 0.448 30.268 29.700 0.199 0.000 1.006 38 E HN 0.089 nan 8.360 nan 0.000 0.417 39 P HA 0.110 nan 4.420 nan 0.000 0.271 39 P C 0.149 177.466 177.300 0.028 0.000 1.216 39 P CA -0.115 63.048 63.100 0.104 0.000 0.776 39 P CB 0.760 32.485 31.700 0.040 0.000 0.881 40 I N 4.450 124.852 120.570 -0.280 0.000 2.471 40 I HA 0.152 4.320 4.170 -0.004 0.000 0.286 40 I C -1.950 173.920 176.117 -0.413 0.000 1.079 40 I CA -2.401 58.410 61.300 -0.816 0.000 1.398 40 I CB 0.803 38.041 38.000 -1.270 0.000 1.403 40 I HN 0.242 nan 8.210 nan 0.000 0.530 41 P HA 0.074 nan 4.420 nan 0.000 0.269 41 P C 0.179 177.373 177.300 -0.176 0.000 1.215 41 P CA -0.175 62.823 63.100 -0.171 0.000 0.780 41 P CB 0.757 32.393 31.700 -0.107 0.000 0.898 42 A N 2.564 125.325 122.820 -0.099 0.000 1.908 42 A HA -0.258 4.060 4.320 -0.004 0.000 0.218 42 A C 2.099 179.621 177.584 -0.104 0.000 1.181 42 A CA 1.981 53.966 52.037 -0.087 0.000 0.627 42 A CB -1.095 17.876 19.000 -0.048 0.000 0.818 42 A HN 0.597 nan 8.150 nan 0.000 0.445 43 K N -0.552 119.795 120.400 -0.088 0.000 2.032 43 K HA -0.189 4.129 4.320 -0.004 0.000 0.209 43 K C 1.831 178.368 176.600 -0.106 0.000 1.048 43 K CA 1.714 57.953 56.287 -0.079 0.000 0.927 43 K CB -0.079 32.393 32.500 -0.047 0.000 0.712 43 K HN 0.481 nan 8.250 nan 0.000 0.441 44 E N 0.515 120.629 120.200 -0.144 0.000 2.216 44 E HA -0.154 4.194 4.350 -0.004 0.000 0.192 44 E C 1.964 178.428 176.600 -0.228 0.000 0.988 44 E CA 0.499 56.799 56.400 -0.166 0.000 0.834 44 E CB -0.186 29.372 29.700 -0.236 0.000 0.772 44 E HN 0.245 nan 8.360 nan 0.000 0.479 45 L N 1.793 122.872 121.223 -0.240 0.000 2.056 45 L HA -0.114 4.224 4.340 -0.004 0.000 0.207 45 L C 1.942 178.657 176.870 -0.258 0.000 1.078 45 L CA 1.787 56.496 54.840 -0.217 0.000 0.749 45 L CB -0.346 41.636 42.059 -0.128 0.000 0.901 45 L HN -0.040 nan 8.230 nan 0.000 0.433 46 E N -0.531 119.557 120.200 -0.186 0.000 2.085 46 E HA -0.288 4.060 4.350 -0.004 0.000 0.194 46 E C 2.305 178.787 176.600 -0.196 0.000 0.994 46 E CA 1.371 57.671 56.400 -0.167 0.000 0.801 46 E CB -0.259 29.371 29.700 -0.117 0.000 0.743 46 E HN 0.444 nan 8.360 nan 0.000 0.453 47 R N 0.406 120.794 120.500 -0.186 0.000 2.083 47 R HA -0.133 4.205 4.340 -0.004 0.000 0.237 47 R C 2.403 178.538 176.300 -0.275 0.000 1.137 47 R CA 1.722 57.720 56.100 -0.169 0.000 0.951 47 R CB -0.450 29.788 30.300 -0.102 0.000 0.851 47 R HN 0.222 nan 8.270 nan 0.000 0.434 48 G N 0.025 108.532 108.800 -0.487 0.000 2.422 48 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.218 48 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.218 48 G C 1.373 175.641 174.900 -1.053 0.000 1.140 48 G CA 0.865 45.375 45.100 -0.983 0.000 0.775 48 G HN 0.360 nan 8.290 nan 0.000 0.545 49 V N -1.209 118.266 119.914 -0.732 0.000 2.970 49 V HA 0.447 4.565 4.120 -0.004 0.000 0.260 49 V C 1.688 177.662 176.094 -0.200 0.000 1.100 49 V CA 0.045 62.132 62.300 -0.354 0.000 1.122 49 V CB -1.205 30.504 31.823 -0.190 0.000 0.721 49 V HN 0.419 nan 8.190 nan 0.000 0.483 50 A N 1.247 123.948 122.820 -0.199 0.000 2.561 50 A HA 0.410 4.728 4.320 -0.004 0.000 0.251 50 A C 1.738 179.266 177.584 -0.094 0.000 1.062 50 A CA 0.897 52.858 52.037 -0.126 0.000 0.761 50 A CB -1.141 17.794 19.000 -0.108 0.000 0.986 50 A HN 2.011 nan 8.150 nan 0.000 0.510 51 G N 1.280 110.025 108.800 -0.091 0.000 2.184 51 G HA2 0.095 4.053 3.960 -0.004 0.000 0.264 51 G HA3 0.095 4.053 3.960 -0.004 0.000 0.264 51 G C 0.666 175.501 174.900 -0.108 0.000 0.975 51 G CA 0.565 45.610 45.100 -0.092 0.000 0.642 51 G HN 2.304 nan 8.290 nan 0.000 0.536 52 A N -0.331 122.448 122.820 -0.068 0.000 2.511 52 A HA 0.558 4.875 4.320 -0.004 0.000 0.242 52 A C 0.956 178.494 177.584 -0.078 0.000 1.069 52 A CA 1.182 53.224 52.037 0.008 0.000 0.763 52 A CB 0.085 19.123 19.000 0.063 0.000 1.001 52 A HN 0.571 nan 8.150 nan 0.000 0.498 53 H N 1.392 120.484 119.070 0.037 0.000 2.482 53 H HA 0.280 4.834 4.556 -0.004 0.000 0.286 53 H C 1.224 176.574 175.328 0.037 0.000 1.017 53 H CA 1.308 57.374 56.048 0.030 0.000 1.322 53 H CB 0.386 30.164 29.762 0.026 0.000 1.426 53 H HN 0.745 nan 8.280 nan 0.000 0.546 54 G N -0.064 108.834 108.800 0.164 0.000 2.662 54 G HA2 0.478 4.436 3.960 -0.004 0.000 0.302 54 G HA3 0.478 4.436 3.960 -0.004 0.000 0.302 54 G C -1.858 173.119 174.900 0.128 0.000 1.389 54 G CA -0.618 44.554 45.100 0.120 0.000 0.998 54 G HN 0.105 nan 8.290 nan 0.000 0.502 55 L N 2.177 123.465 121.223 0.109 0.000 2.325 55 L HA 0.730 5.068 4.340 -0.004 0.000 0.281 55 L C -0.986 175.942 176.870 0.096 0.000 1.004 55 L CA -0.968 53.953 54.840 0.134 0.000 0.823 55 L CB 1.660 43.793 42.059 0.124 0.000 1.236 55 L HN 0.482 nan 8.230 nan 0.000 0.415 56 L N 6.410 127.678 121.223 0.076 0.000 2.280 56 L HA 0.693 5.031 4.340 -0.004 0.000 0.287 56 L C -0.547 176.350 176.870 0.045 0.000 1.023 56 L CA -0.309 54.560 54.840 0.048 0.000 0.819 56 L CB 0.772 42.841 42.059 0.018 0.000 1.212 56 L HN 1.009 nan 8.230 nan 0.000 0.420 57 C N 3.162 122.506 119.300 0.075 0.000 3.259 57 C HA 0.782 5.240 4.460 -0.004 0.000 0.328 57 C C -0.584 174.462 174.990 0.095 0.000 1.425 57 C CA -1.111 57.962 59.018 0.091 0.000 1.465 57 C CB 1.236 29.057 27.740 0.136 0.000 1.890 57 C HN 0.773 nan 8.230 nan 0.000 0.450 58 L N 0.699 121.966 121.223 0.073 0.000 2.283 58 L HA 0.535 4.872 4.340 -0.004 0.000 0.259 58 L C 1.134 177.894 176.870 -0.183 0.000 1.027 58 L CA -0.952 53.879 54.840 -0.015 0.000 0.828 58 L CB 1.614 43.644 42.059 -0.048 0.000 1.380 58 L HN 0.943 nan 8.230 nan 0.000 0.425 59 L N -0.601 120.359 121.223 -0.438 0.000 2.261 59 L HA -0.111 4.227 4.340 -0.004 0.000 0.216 59 L C 2.284 178.858 176.870 -0.492 0.000 1.114 59 L CA 1.962 56.241 54.840 -0.936 0.000 0.777 59 L CB -1.028 40.714 42.059 -0.529 0.000 0.910 59 L HN 0.803 nan 8.230 nan 0.000 0.440 60 S N -1.131 114.430 115.700 -0.232 0.000 2.423 60 S HA -0.079 4.389 4.470 -0.004 0.000 0.231 60 S C 0.633 175.227 174.600 -0.011 0.000 1.014 60 S CA 0.411 58.554 58.200 -0.094 0.000 0.965 60 S CB -0.850 62.313 63.200 -0.063 0.000 0.785 60 S HN 0.570 nan 8.310 nan 0.000 0.495 61 D N 1.783 122.202 120.400 0.032 0.000 2.295 61 D HA 0.110 4.747 4.640 -0.004 0.000 0.248 61 D C -0.520 175.935 176.300 0.257 0.000 1.154 61 D CA -0.034 54.038 54.000 0.120 0.000 0.857 61 D CB 0.396 41.263 40.800 0.110 0.000 1.117 61 D HN 0.531 nan 8.370 nan 0.000 0.468 62 H N 2.241 121.361 119.070 0.082 0.000 2.969 62 H HA 0.243 4.797 4.556 -0.003 0.000 0.269 62 H C -0.726 174.629 175.328 0.045 0.000 1.223 62 H CA -0.649 55.447 56.048 0.080 0.000 1.400 62 H CB 0.392 30.181 29.762 0.044 0.000 1.500 62 H HN 0.021 nan 8.280 nan 0.000 0.486 63 V N 7.410 127.365 119.914 0.069 0.000 2.299 63 V HA 0.028 4.146 4.120 -0.004 0.000 0.255 63 V C 0.196 176.196 176.094 -0.156 0.000 1.100 63 V CA -0.390 61.871 62.300 -0.064 0.000 0.938 63 V CB 0.177 31.988 31.823 -0.019 0.000 1.139 63 V HN 0.799 nan 8.190 nan 0.000 0.490 64 D N 3.228 123.440 120.400 -0.313 0.000 2.627 64 D HA 0.217 4.854 4.640 -0.004 0.000 0.259 64 D C 1.208 177.406 176.300 -0.171 0.000 1.164 64 D CA -0.929 52.901 54.000 -0.285 0.000 1.087 64 D CB 1.152 41.644 40.800 -0.513 0.000 1.217 64 D HN 0.089 nan 8.370 nan 0.000 0.630 65 K N -0.380 119.945 120.400 -0.125 0.000 2.103 65 K HA -0.180 4.138 4.320 -0.004 0.000 0.207 65 K C 2.076 178.622 176.600 -0.090 0.000 1.048 65 K CA 1.279 57.514 56.287 -0.087 0.000 0.930 65 K CB 0.011 32.475 32.500 -0.061 0.000 0.716 65 K HN 0.222 nan 8.250 nan 0.000 0.444 66 R N 0.339 120.775 120.500 -0.106 0.000 2.096 66 R HA -0.134 4.204 4.340 -0.004 0.000 0.240 66 R C 2.215 178.457 176.300 -0.097 0.000 1.139 66 R CA 1.835 57.878 56.100 -0.095 0.000 0.952 66 R CB -0.394 29.847 30.300 -0.098 0.000 0.854 66 R HN 0.223 nan 8.270 nan 0.000 0.436 67 I N 0.632 121.133 120.570 -0.115 0.000 2.202 67 I HA -0.205 3.963 4.170 -0.004 0.000 0.242 67 I C 2.180 178.244 176.117 -0.088 0.000 1.091 67 I CA 1.384 62.622 61.300 -0.103 0.000 1.368 67 I CB -1.107 36.831 38.000 -0.103 0.000 1.058 67 I HN 0.168 nan 8.210 nan 0.000 0.410 68 L N 0.234 121.408 121.223 -0.082 0.000 2.079 68 L HA -0.236 4.101 4.340 -0.004 0.000 0.210 68 L C 2.213 179.043 176.870 -0.067 0.000 1.081 68 L CA 1.257 56.056 54.840 -0.068 0.000 0.752 68 L CB -0.686 41.336 42.059 -0.062 0.000 0.896 68 L HN 0.209 nan 8.230 nan 0.000 0.433 69 D N 0.251 120.610 120.400 -0.067 0.000 2.097 69 D HA -0.128 4.510 4.640 -0.004 0.000 0.197 69 D C 2.286 178.546 176.300 -0.067 0.000 0.984 69 D CA 1.533 55.496 54.000 -0.061 0.000 0.826 69 D CB -0.045 40.721 40.800 -0.057 0.000 0.973 69 D HN 0.284 nan 8.370 nan 0.000 0.460 70 A N 1.065 123.839 122.820 -0.076 0.000 1.978 70 A HA -0.089 4.229 4.320 -0.004 0.000 0.220 70 A C 2.300 179.829 177.584 -0.092 0.000 1.170 70 A CA 2.135 54.120 52.037 -0.085 0.000 0.636 70 A CB -0.672 18.268 19.000 -0.100 0.000 0.810 70 A HN 0.230 nan 8.150 nan 0.000 0.448 71 A N -0.680 122.085 122.820 -0.091 0.000 1.892 71 A HA 0.055 4.373 4.320 -0.004 0.000 0.218 71 A C 2.253 179.779 177.584 -0.095 0.000 1.188 71 A CA 2.331 54.313 52.037 -0.092 0.000 0.631 71 A CB -1.178 17.776 19.000 -0.077 0.000 0.822 71 A HN 0.696 nan 8.150 nan 0.000 0.447 72 G N -1.866 106.882 108.800 -0.086 0.000 2.726 72 G HA2 0.281 4.239 3.960 -0.004 0.000 0.221 72 G HA3 0.281 4.239 3.960 -0.004 0.000 0.221 72 G C 1.728 176.581 174.900 -0.079 0.000 1.327 72 G CA 0.876 45.932 45.100 -0.074 0.000 0.884 72 G HN 0.829 nan 8.290 nan 0.000 0.581 73 A N 1.039 123.813 122.820 -0.077 0.000 2.019 73 A HA -0.063 4.254 4.320 -0.004 0.000 0.219 73 A C 2.127 179.647 177.584 -0.107 0.000 1.164 73 A CA 1.907 53.900 52.037 -0.074 0.000 0.644 73 A CB -0.473 18.493 19.000 -0.056 0.000 0.805 73 A HN 0.338 nan 8.150 nan 0.000 0.449 74 N N -0.500 118.091 118.700 -0.181 0.000 2.381 74 N HA -0.037 4.701 4.740 -0.004 0.000 0.182 74 N C 0.373 175.730 175.510 -0.256 0.000 1.025 74 N CA 0.241 53.082 53.050 -0.348 0.000 0.888 74 N CB -0.574 37.490 38.487 -0.706 0.000 0.965 74 N HN 0.418 nan 8.380 nan 0.000 0.438 75 L N 2.462 123.599 121.223 -0.144 0.000 2.562 75 L HA -0.027 4.311 4.340 -0.004 0.000 0.271 75 L C 1.281 178.138 176.870 -0.022 0.000 1.167 75 L CA 0.565 55.366 54.840 -0.065 0.000 0.917 75 L CB 0.312 42.342 42.059 -0.048 0.000 1.187 75 L HN 0.203 nan 8.230 nan 0.000 0.482 76 K N 3.704 124.116 120.400 0.020 0.000 2.412 76 K HA 0.286 4.604 4.320 -0.004 0.000 0.202 76 K C -0.364 176.256 176.600 0.033 0.000 1.102 76 K CA -0.159 56.147 56.287 0.032 0.000 1.027 76 K CB 0.805 33.341 32.500 0.060 0.000 0.931 76 K HN 0.334 nan 8.250 nan 0.000 0.557 77 V N 2.170 122.108 119.914 0.040 0.000 2.697 77 V HA 0.427 4.544 4.120 -0.004 0.000 0.300 77 V C -1.913 174.206 176.094 0.042 0.000 1.115 77 V CA -0.775 61.549 62.300 0.040 0.000 0.912 77 V CB 1.694 33.546 31.823 0.049 0.000 1.024 77 V HN 0.223 nan 8.190 nan 0.000 0.431 78 I N 5.395 125.984 120.570 0.031 0.000 2.362 78 I HA 0.511 4.678 4.170 -0.004 0.000 0.289 78 I C 0.032 176.177 176.117 0.047 0.000 0.994 78 I CA -0.206 61.115 61.300 0.036 0.000 1.158 78 I CB 1.958 39.964 38.000 0.010 0.000 1.315 78 I HN 0.597 nan 8.210 nan 0.000 0.451 79 S N 4.542 120.280 115.700 0.063 0.000 2.530 79 S HA 0.450 4.917 4.470 -0.004 0.000 0.322 79 S C -0.348 174.308 174.600 0.094 0.000 1.085 79 S CA -0.348 57.898 58.200 0.076 0.000 1.096 79 S CB 1.120 64.359 63.200 0.064 0.000 0.988 79 S HN 0.688 nan 8.310 nan 0.000 0.466 83 V N 0.828 120.803 119.914 0.101 0.000 2.795 83 V HA 0.411 4.528 4.120 -0.004 0.000 0.243 83 V C 1.265 177.543 176.094 0.307 0.000 1.069 83 V CA 1.563 63.943 62.300 0.132 0.000 1.089 83 V CB -0.344 31.485 31.823 0.012 0.000 0.756 83 V HN 1.277 nan 8.190 nan 0.000 0.471 84 G N 0.353 109.283 108.800 0.217 0.000 2.483 84 G HA2 0.407 4.365 3.960 -0.004 0.000 0.248 84 G HA3 0.407 4.365 3.960 -0.004 0.000 0.248 84 G C 0.020 175.094 174.900 0.289 0.000 1.248 84 G CA 0.364 45.594 45.100 0.215 0.000 0.838 84 G HN 0.606 nan 8.290 nan 0.000 0.566 85 I N -1.395 119.298 120.570 0.204 0.000 4.442 85 I HA 0.201 4.368 4.170 -0.004 0.000 0.331 85 I C 1.397 177.536 176.117 0.036 0.000 1.364 85 I CA -0.196 61.159 61.300 0.091 0.000 1.207 85 I CB 0.666 38.645 38.000 -0.036 0.000 1.298 85 I HN 0.450 nan 8.210 nan 0.000 0.463 86 D N 1.966 122.447 120.400 0.134 0.000 2.389 86 D HA -0.294 4.344 4.640 -0.004 0.000 0.221 86 D C 1.331 177.706 176.300 0.126 0.000 0.974 86 D CA 1.536 55.593 54.000 0.096 0.000 0.923 86 D CB -0.618 40.233 40.800 0.085 0.000 0.892 86 D HN 0.713 nan 8.370 nan 0.000 0.518 87 H N -0.249 118.851 119.070 0.051 0.000 2.539 87 H HA 0.294 4.848 4.556 -0.004 0.000 0.269 87 H C 0.551 175.965 175.328 0.143 0.000 0.980 87 H CA -0.363 55.737 56.048 0.087 0.000 1.152 87 H CB -0.276 29.530 29.762 0.073 0.000 1.407 87 H HN 0.130 nan 8.280 nan 0.000 0.564 88 L N 1.141 122.215 121.223 -0.248 0.000 2.334 88 L HA 0.571 4.909 4.340 -0.004 0.000 0.275 88 L C 0.241 177.076 176.870 -0.057 0.000 1.036 88 L CA -1.141 53.585 54.840 -0.189 0.000 0.807 88 L CB 1.778 43.672 42.059 -0.276 0.000 1.231 88 L HN 0.084 nan 8.230 nan 0.000 0.438 89 A N 3.259 126.054 122.820 -0.042 0.000 2.798 89 A HA 0.395 4.712 4.320 -0.004 0.000 0.316 89 A C 1.001 178.560 177.584 -0.042 0.000 1.506 89 A CA -0.395 51.628 52.037 -0.023 0.000 1.162 89 A CB -0.237 18.746 19.000 -0.028 0.000 1.138 89 A HN 0.849 nan 8.150 nan 0.000 0.532 90 L N 0.314 121.510 121.223 -0.045 0.000 2.083 90 L HA -0.144 4.193 4.340 -0.004 0.000 0.209 90 L C 1.712 178.557 176.870 -0.041 0.000 1.083 90 L CA 1.000 55.808 54.840 -0.054 0.000 0.752 90 L CB -0.320 41.702 42.059 -0.061 0.000 0.899 90 L HN 0.501 nan 8.230 nan 0.000 0.433 91 D N -0.045 120.337 120.400 -0.031 0.000 2.104 91 D HA -0.179 4.459 4.640 -0.004 0.000 0.194 91 D C 2.209 178.492 176.300 -0.027 0.000 0.994 91 D CA 1.063 55.047 54.000 -0.026 0.000 0.830 91 D CB -0.055 40.734 40.800 -0.018 0.000 0.959 91 D HN 0.246 nan 8.370 nan 0.000 0.452 92 E N 0.386 120.568 120.200 -0.029 0.000 2.077 92 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 92 E C 2.506 179.085 176.600 -0.035 0.000 0.989 92 E CA 0.296 56.677 56.400 -0.032 0.000 0.800 92 E CB -0.208 29.469 29.700 -0.038 0.000 0.746 92 E HN 0.386 nan 8.360 nan 0.000 0.452 93 I N 1.105 121.652 120.570 -0.039 0.000 2.163 93 I HA -0.297 3.871 4.170 -0.004 0.000 0.243 93 I C 2.710 178.807 176.117 -0.034 0.000 1.085 93 I CA 1.307 62.583 61.300 -0.040 0.000 1.347 93 I CB -0.219 37.751 38.000 -0.050 0.000 1.044 93 I HN 0.047 nan 8.210 nan 0.000 0.408 94 K N 1.420 121.800 120.400 -0.034 0.000 2.057 94 K HA -0.250 4.068 4.320 -0.004 0.000 0.206 94 K C 2.253 178.839 176.600 -0.024 0.000 1.050 94 K CA 1.526 57.795 56.287 -0.029 0.000 0.935 94 K CB -0.084 32.398 32.500 -0.031 0.000 0.715 94 K HN 0.109 nan 8.250 nan 0.000 0.439 95 K N 0.775 121.161 120.400 -0.023 0.000 2.063 95 K HA -0.169 4.149 4.320 -0.004 0.000 0.208 95 K C 1.898 178.486 176.600 -0.020 0.000 1.048 95 K CA 1.569 57.844 56.287 -0.021 0.000 0.928 95 K CB 0.003 32.490 32.500 -0.021 0.000 0.713 95 K HN 0.123 nan 8.250 nan 0.000 0.442 96 R N -0.853 119.633 120.500 -0.023 0.000 2.323 96 R HA 0.011 4.349 4.340 -0.004 0.000 0.198 96 R C 0.928 177.217 176.300 -0.018 0.000 0.988 96 R CA 0.562 56.648 56.100 -0.023 0.000 1.041 96 R CB 0.092 30.375 30.300 -0.028 0.000 0.926 96 R HN 0.546 nan 8.270 nan 0.000 0.476 97 G N 1.441 110.231 108.800 -0.016 0.000 2.179 97 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.257 97 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.257 97 G C 0.124 175.018 174.900 -0.009 0.000 1.010 97 G CA -0.012 45.081 45.100 -0.012 0.000 0.736 97 G HN 0.261 nan 8.290 nan 0.000 0.513 98 I N 0.756 121.318 120.570 -0.014 0.000 2.395 98 I HA 0.325 4.493 4.170 -0.004 0.000 0.289 98 I C 1.231 177.342 176.117 -0.010 0.000 1.023 98 I CA -0.660 60.635 61.300 -0.010 0.000 1.350 98 I CB 0.716 38.707 38.000 -0.016 0.000 1.409 98 I HN 0.032 nan 8.210 nan 0.000 0.507 99 R N 4.611 125.111 120.500 0.001 0.000 2.500 99 R HA 0.624 4.962 4.340 -0.004 0.000 0.275 99 R C -1.013 175.289 176.300 0.003 0.000 1.051 99 R CA -0.691 55.410 56.100 0.002 0.000 1.088 99 R CB 1.607 31.915 30.300 0.013 0.000 1.063 99 R HN 0.340 nan 8.270 nan 0.000 0.511 100 V N 0.861 120.774 119.914 -0.003 0.000 2.531 100 V HA 0.458 4.576 4.120 -0.004 0.000 0.301 100 V C 0.233 176.353 176.094 0.043 0.000 1.034 100 V CA -0.852 61.447 62.300 -0.001 0.000 0.865 100 V CB 1.970 33.761 31.823 -0.054 0.000 0.995 100 V HN 0.953 nan 8.190 nan 0.000 0.424 101 G N 3.523 112.374 108.800 0.085 0.000 2.415 101 G HA2 0.691 4.649 3.960 -0.004 0.000 0.327 101 G HA3 0.691 4.649 3.960 -0.004 0.000 0.327 101 G C -1.322 173.722 174.900 0.239 0.000 1.182 101 G CA -0.359 44.831 45.100 0.149 0.000 0.924 101 G HN 0.787 nan 8.290 nan 0.000 0.470 102 Y N -0.652 119.662 120.300 0.024 0.000 2.669 102 Y HA 0.789 5.337 4.550 -0.004 0.000 0.335 102 Y C -0.041 175.875 175.900 0.027 0.000 1.116 102 Y CA -1.899 56.221 58.100 0.033 0.000 1.081 102 Y CB 1.414 39.896 38.460 0.036 0.000 1.297 102 Y HN 0.553 nan 8.280 nan 0.000 0.484 103 T N 1.178 115.608 114.554 -0.207 0.000 3.390 103 T HA 0.491 4.838 4.350 -0.004 0.000 0.315 103 T C -2.861 171.614 174.700 -0.375 0.000 1.799 103 T CA -1.744 60.200 62.100 -0.260 0.000 1.553 103 T CB 0.034 68.843 68.868 -0.099 0.000 1.002 103 T HN 0.577 nan 8.240 nan 0.000 0.715 104 P HA 0.325 nan 4.420 nan 0.000 0.276 104 P C 0.062 177.231 177.300 -0.218 0.000 1.261 104 P CA 0.215 63.056 63.100 -0.432 0.000 0.800 104 P CB 0.902 32.281 31.700 -0.535 0.000 1.066 105 D N -1.718 118.604 120.400 -0.130 0.000 3.587 105 D HA -0.202 4.436 4.640 -0.004 0.000 0.199 105 D C 1.481 177.743 176.300 -0.064 0.000 1.393 105 D CA 2.239 56.191 54.000 -0.079 0.000 2.278 105 D CB -1.771 38.986 40.800 -0.071 0.000 1.271 105 D HN 0.370 nan 8.370 nan 0.000 0.427 106 V N 0.219 120.089 119.914 -0.074 0.000 2.867 106 V HA -0.097 4.021 4.120 -0.004 0.000 0.260 106 V C 2.063 178.131 176.094 -0.043 0.000 1.099 106 V CA 2.247 64.515 62.300 -0.053 0.000 1.122 106 V CB -0.781 31.010 31.823 -0.053 0.000 0.708 106 V HN 0.371 nan 8.190 nan 0.000 0.490 107 L N -2.911 118.283 121.223 -0.049 0.000 2.906 107 L HA 0.485 4.823 4.340 -0.004 0.000 0.255 107 L C 1.696 178.547 176.870 -0.031 0.000 1.166 107 L CA 0.559 55.378 54.840 -0.036 0.000 0.977 107 L CB -1.269 40.769 42.059 -0.035 0.000 1.313 107 L HN -0.023 nan 8.230 nan 0.000 0.549 108 T N 0.300 114.834 114.554 -0.034 0.000 2.622 108 T HA -0.175 4.173 4.350 -0.004 0.000 0.266 108 T C 1.373 176.058 174.700 -0.025 0.000 1.047 108 T CA 2.299 64.382 62.100 -0.028 0.000 1.159 108 T CB -0.227 68.624 68.868 -0.028 0.000 0.863 108 T HN 0.473 nan 8.240 nan 0.000 0.422 109 D N 0.812 121.199 120.400 -0.021 0.000 2.097 109 D HA -0.074 4.564 4.640 -0.004 0.000 0.195 109 D C 2.324 178.614 176.300 -0.017 0.000 0.989 109 D CA 1.408 55.398 54.000 -0.016 0.000 0.827 109 D CB -0.485 40.309 40.800 -0.009 0.000 0.966 109 D HN 0.354 nan 8.370 nan 0.000 0.456 110 T N 0.846 115.390 114.554 -0.017 0.000 2.684 110 T HA -0.133 4.215 4.350 -0.004 0.000 0.267 110 T C 2.112 176.800 174.700 -0.021 0.000 1.036 110 T CA 1.721 63.810 62.100 -0.018 0.000 1.148 110 T CB -0.556 68.300 68.868 -0.020 0.000 0.863 110 T HN 0.143 nan 8.240 nan 0.000 0.436 111 T N 2.030 116.571 114.554 -0.022 0.000 2.708 111 T HA -0.014 4.333 4.350 -0.004 0.000 0.266 111 T C 2.457 177.136 174.700 -0.035 0.000 1.037 111 T CA 1.181 63.269 62.100 -0.022 0.000 1.146 111 T CB -0.678 68.181 68.868 -0.014 0.000 0.865 111 T HN 0.443 nan 8.240 nan 0.000 0.435 112 A N 1.407 124.203 122.820 -0.040 0.000 1.917 112 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 112 A C 2.215 179.765 177.584 -0.057 0.000 1.182 112 A CA 2.178 54.181 52.037 -0.056 0.000 0.633 112 A CB -0.721 18.246 19.000 -0.055 0.000 0.819 112 A HN 0.653 nan 8.150 nan 0.000 0.448 113 E N -0.631 119.546 120.200 -0.039 0.000 2.051 113 E HA -0.201 4.146 4.350 -0.004 0.000 0.192 113 E C 1.946 178.522 176.600 -0.040 0.000 0.991 113 E CA 1.375 57.756 56.400 -0.032 0.000 0.799 113 E CB -0.215 29.475 29.700 -0.017 0.000 0.748 113 E HN 0.540 nan 8.360 nan 0.000 0.449 114 L N 0.338 121.538 121.223 -0.037 0.000 2.141 114 L HA -0.043 4.295 4.340 -0.004 0.000 0.209 114 L C 2.255 179.092 176.870 -0.055 0.000 1.094 114 L CA 1.505 56.322 54.840 -0.038 0.000 0.763 114 L CB -0.247 41.797 42.059 -0.025 0.000 0.908 114 L HN 0.195 nan 8.230 nan 0.000 0.437 115 A N -0.872 121.908 122.820 -0.066 0.000 1.883 115 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 115 A C 2.203 179.720 177.584 -0.112 0.000 1.186 115 A CA 2.136 54.121 52.037 -0.087 0.000 0.624 115 A CB -1.061 17.883 19.000 -0.095 0.000 0.822 115 A HN 0.276 nan 8.150 nan 0.000 0.444 116 V N 0.218 120.057 119.914 -0.125 0.000 2.358 116 V HA -0.218 3.900 4.120 -0.004 0.000 0.246 116 V C 2.771 178.775 176.094 -0.150 0.000 1.047 116 V CA 2.200 64.391 62.300 -0.182 0.000 1.035 116 V CB -0.939 30.762 31.823 -0.203 0.000 0.658 116 V HN 0.585 nan 8.190 nan 0.000 0.452 117 S N 0.532 116.177 115.700 -0.092 0.000 2.359 117 S HA -0.250 4.218 4.470 -0.004 0.000 0.223 117 S C 1.933 176.494 174.600 -0.065 0.000 1.039 117 S CA 1.919 60.081 58.200 -0.063 0.000 1.042 117 S CB -0.577 62.601 63.200 -0.037 0.000 0.915 117 S HN 0.423 nan 8.310 nan 0.000 0.439 118 L N 1.820 123.005 121.223 -0.064 0.000 2.042 118 L HA 0.001 4.338 4.340 -0.004 0.000 0.210 118 L C 2.122 178.957 176.870 -0.059 0.000 1.076 118 L CA 1.481 56.289 54.840 -0.053 0.000 0.749 118 L CB -0.813 41.215 42.059 -0.051 0.000 0.893 118 L HN 0.390 nan 8.230 nan 0.000 0.432 119 L N -1.625 119.540 121.223 -0.097 0.000 2.046 119 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 119 L C 2.333 179.139 176.870 -0.106 0.000 1.077 119 L CA 1.498 56.272 54.840 -0.110 0.000 0.747 119 L CB -0.137 41.799 42.059 -0.205 0.000 0.896 119 L HN 0.304 nan 8.230 nan 0.000 0.432 120 L N -0.616 120.528 121.223 -0.132 0.000 2.072 120 L HA -0.146 4.192 4.340 -0.004 0.000 0.205 120 L C 2.756 179.600 176.870 -0.043 0.000 1.079 120 L CA 1.595 56.374 54.840 -0.101 0.000 0.752 120 L CB -0.951 41.047 42.059 -0.102 0.000 0.906 120 L HN 0.457 nan 8.230 nan 0.000 0.436 121 T N -4.117 110.414 114.554 -0.039 0.000 2.867 121 T HA -0.148 4.200 4.350 -0.004 0.000 0.268 121 T C 1.759 176.448 174.700 -0.019 0.000 1.057 121 T CA 1.641 63.723 62.100 -0.030 0.000 1.136 121 T CB -0.636 68.214 68.868 -0.029 0.000 0.874 121 T HN 0.224 nan 8.240 nan 0.000 0.466 122 T N 2.280 116.832 114.554 -0.004 0.000 2.668 122 T HA -0.127 4.221 4.350 -0.004 0.000 0.262 122 T C 2.510 177.240 174.700 0.051 0.000 1.045 122 T CA 1.666 63.780 62.100 0.023 0.000 1.152 122 T CB -1.059 67.835 68.868 0.044 0.000 0.864 122 T HN 0.838 nan 8.240 nan 0.000 0.419 123 C N 1.930 121.283 119.300 0.090 0.000 2.450 123 C HA 0.169 4.626 4.460 -0.004 0.000 0.279 123 C C 2.353 177.401 174.990 0.097 0.000 1.335 123 C CA 0.005 59.124 59.018 0.168 0.000 1.749 123 C CB -1.056 26.886 27.740 0.336 0.000 1.963 123 C HN 0.226 nan 8.230 nan 0.000 0.501 124 R N 0.901 121.421 120.500 0.032 0.000 2.310 124 R HA 0.152 4.490 4.340 -0.004 0.000 0.202 124 R C 0.759 177.018 176.300 -0.068 0.000 0.933 124 R CA 0.085 56.175 56.100 -0.017 0.000 1.054 124 R CB -0.812 29.477 30.300 -0.018 0.000 0.985 124 R HN 0.706 nan 8.270 nan 0.000 0.489 125 R N -0.169 120.296 120.500 -0.057 0.000 3.532 125 R HA -0.163 4.175 4.340 -0.004 0.000 0.284 125 R C 0.562 176.785 176.300 -0.128 0.000 1.140 125 R CA 0.166 56.209 56.100 -0.096 0.000 0.768 125 R CB -2.174 28.042 30.300 -0.141 0.000 1.252 125 R HN 0.037 nan 8.270 nan 0.000 0.454 126 L N 0.442 121.607 121.223 -0.096 0.000 2.017 126 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 126 L C -0.487 176.326 176.870 -0.095 0.000 1.073 126 L CA 2.150 56.930 54.840 -0.100 0.000 0.745 126 L CB -0.979 41.039 42.059 -0.068 0.000 0.894 126 L HN 0.133 nan 8.230 nan 0.000 0.432 127 P HA -0.177 nan 4.420 nan 0.000 0.214 127 P C 1.462 178.720 177.300 -0.070 0.000 1.163 127 P CA 1.305 64.372 63.100 -0.054 0.000 0.883 127 P CB 0.030 31.710 31.700 -0.035 0.000 0.788 128 E N -0.466 119.680 120.200 -0.090 0.000 2.097 128 E HA -0.223 4.125 4.350 -0.004 0.000 0.196 128 E C 2.090 178.592 176.600 -0.163 0.000 1.000 128 E CA 1.419 57.752 56.400 -0.113 0.000 0.804 128 E CB -0.633 28.982 29.700 -0.142 0.000 0.740 128 E HN 0.147 nan 8.360 nan 0.000 0.454 129 A N 1.022 123.707 122.820 -0.224 0.000 1.877 129 A HA -0.201 4.117 4.320 -0.004 0.000 0.216 129 A C 2.194 179.659 177.584 -0.199 0.000 1.186 129 A CA 1.315 53.168 52.037 -0.308 0.000 0.620 129 A CB -0.648 18.160 19.000 -0.318 0.000 0.822 129 A HN 0.157 nan 8.150 nan 0.000 0.443 130 I N -0.571 119.925 120.570 -0.125 0.000 2.208 130 I HA -0.269 3.899 4.170 -0.004 0.000 0.245 130 I C 2.550 178.654 176.117 -0.021 0.000 1.097 130 I CA 1.901 63.163 61.300 -0.065 0.000 1.363 130 I CB -0.247 37.728 38.000 -0.041 0.000 1.051 130 I HN 0.479 nan 8.210 nan 0.000 0.413 131 E N 1.045 121.233 120.200 -0.020 0.000 2.106 131 E HA -0.229 4.119 4.350 -0.004 0.000 0.192 131 E C 1.998 178.630 176.600 0.054 0.000 0.984 131 E CA 1.307 57.717 56.400 0.017 0.000 0.806 131 E CB -0.046 29.660 29.700 0.009 0.000 0.750 131 E HN 0.301 nan 8.360 nan 0.000 0.458 132 E N -0.066 120.160 120.200 0.043 0.000 2.204 132 E HA -0.098 4.250 4.350 -0.004 0.000 0.194 132 E C 2.154 178.890 176.600 0.227 0.000 0.989 132 E CA 0.923 57.417 56.400 0.158 0.000 0.824 132 E CB -0.119 29.709 29.700 0.214 0.000 0.756 132 E HN 0.246 nan 8.360 nan 0.000 0.477 133 V N 1.474 121.481 119.914 0.155 0.000 2.323 133 V HA -0.211 3.907 4.120 -0.004 0.000 0.244 133 V C 2.209 178.425 176.094 0.203 0.000 1.041 133 V CA 1.593 64.042 62.300 0.248 0.000 1.025 133 V CB -0.334 31.587 31.823 0.162 0.000 0.656 133 V HN 0.201 nan 8.190 nan 0.000 0.451 134 K N 1.343 121.819 120.400 0.127 0.000 2.211 134 K HA -0.142 4.176 4.320 -0.004 0.000 0.203 134 K C 1.468 178.127 176.600 0.098 0.000 1.050 134 K CA 1.608 57.955 56.287 0.100 0.000 0.945 134 K CB -0.245 32.296 32.500 0.068 0.000 0.732 134 K HN 0.666 nan 8.250 nan 0.000 0.451 135 N N -1.069 117.696 118.700 0.109 0.000 2.187 135 N HA 0.053 4.791 4.740 -0.004 0.000 0.212 135 N C 0.717 176.288 175.510 0.102 0.000 1.152 135 N CA 0.599 53.704 53.050 0.092 0.000 0.872 135 N CB 1.067 39.602 38.487 0.079 0.000 1.025 135 N HN 0.163 nan 8.380 nan 0.000 0.514 136 G N -1.327 107.553 108.800 0.133 0.000 2.175 136 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.244 136 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.244 136 G C 0.987 175.969 174.900 0.136 0.000 0.982 136 G CA 0.124 45.294 45.100 0.118 0.000 0.641 136 G HN 0.648 nan 8.290 nan 0.000 0.527 137 G N -0.535 108.379 108.800 0.190 0.000 2.443 137 G HA2 0.053 4.011 3.960 -0.004 0.000 0.219 137 G HA3 0.053 4.011 3.960 -0.004 0.000 0.219 137 G C 0.745 175.784 174.900 0.232 0.000 1.131 137 G CA 0.872 46.095 45.100 0.206 0.000 0.775 137 G HN 0.542 nan 8.290 nan 0.000 0.547 138 W N 3.145 124.512 121.300 0.111 0.000 2.446 138 W HA 0.424 5.082 4.660 -0.004 0.000 0.316 138 W C 1.167 177.653 176.519 -0.055 0.000 1.376 138 W CA -0.277 57.105 57.345 0.062 0.000 1.300 138 W CB 0.742 30.323 29.460 0.201 0.000 1.351 138 W HN 0.023 nan 8.180 nan 0.000 0.530 139 T N 0.826 115.393 114.554 0.021 0.000 2.955 139 T HA 0.323 4.671 4.350 -0.004 0.000 0.251 139 T C 0.504 175.101 174.700 -0.172 0.000 1.002 139 T CA 0.498 62.513 62.100 -0.143 0.000 0.970 139 T CB 0.336 69.124 68.868 -0.134 0.000 1.091 139 T HN 0.301 nan 8.240 nan 0.000 0.495 140 S N -1.268 114.424 115.700 -0.014 0.000 2.656 140 S HA 0.428 4.896 4.470 -0.004 0.000 0.265 140 S C -2.464 172.402 174.600 0.443 0.000 1.132 140 S CA -1.065 57.206 58.200 0.119 0.000 0.819 140 S CB 0.155 63.391 63.200 0.061 0.000 1.119 140 S HN 0.453 nan 8.310 nan 0.000 0.476 141 W N 2.505 123.953 121.300 0.246 0.000 2.287 141 W HA 0.611 5.269 4.660 -0.003 0.000 0.313 141 W C -0.390 176.228 176.519 0.164 0.000 1.267 141 W CA 0.178 57.683 57.345 0.266 0.000 1.201 141 W CB 0.437 30.013 29.460 0.194 0.000 1.196 141 W HN 0.547 nan 8.180 nan 0.000 0.536 142 K N 7.618 127.750 120.400 -0.447 0.000 2.426 142 K HA 0.215 4.532 4.320 -0.004 0.000 0.254 142 K C -1.684 174.429 176.600 -0.811 0.000 0.936 142 K CA -1.566 54.480 56.287 -0.403 0.000 0.801 142 K CB 2.575 34.934 32.500 -0.235 0.000 1.139 142 K HN 0.243 nan 8.250 nan 0.000 0.424 143 P HA -0.063 nan 4.420 nan 0.000 0.225 143 P C 0.535 177.707 177.300 -0.214 0.000 1.156 143 P CA 0.855 63.668 63.100 -0.478 0.000 0.787 143 P CB 0.444 32.175 31.700 0.052 0.000 0.802 144 L N -2.605 118.553 121.223 -0.109 0.000 2.700 144 L HA 0.289 4.627 4.340 -0.004 0.000 0.234 144 L C 0.324 177.220 176.870 0.042 0.000 1.156 144 L CA -0.471 54.352 54.840 -0.029 0.000 0.946 144 L CB -0.074 41.983 42.059 -0.002 0.000 1.216 144 L HN -0.011 nan 8.230 nan 0.000 0.493 145 W N 0.164 121.325 121.300 -0.231 0.000 2.606 145 W HA 0.443 5.101 4.660 -0.004 0.000 0.332 145 W C 0.410 176.807 176.519 -0.202 0.000 1.052 145 W CA -1.194 56.033 57.345 -0.196 0.000 1.223 145 W CB 1.030 30.366 29.460 -0.207 0.000 1.383 145 W HN -0.061 nan 8.180 nan 0.000 0.524 146 L N 4.372 125.262 121.223 -0.555 0.000 3.839 146 L HA -0.325 4.013 4.340 -0.004 0.000 0.416 146 L C 0.114 176.782 176.870 -0.336 0.000 1.195 146 L CA 0.093 54.583 54.840 -0.583 0.000 0.946 146 L CB -2.045 39.452 42.059 -0.936 0.000 1.891 146 L HN 0.396 nan 8.230 nan 0.000 0.963 147 C N 0.510 119.665 119.300 -0.241 0.000 2.585 147 C HA 0.560 5.018 4.460 -0.004 0.000 0.406 147 C C 1.492 176.341 174.990 -0.235 0.000 1.312 147 C CA 0.142 59.032 59.018 -0.213 0.000 1.924 147 C CB -0.088 27.537 27.740 -0.193 0.000 2.578 147 C HN 0.610 nan 8.230 nan 0.000 0.580 148 G N 1.451 110.124 108.800 -0.212 0.000 2.971 148 G HA2 0.629 4.587 3.960 -0.004 0.000 0.235 148 G HA3 0.629 4.587 3.960 -0.004 0.000 0.235 148 G C -1.710 173.001 174.900 -0.315 0.000 1.351 148 G CA -0.283 44.704 45.100 -0.189 0.000 1.039 148 G HN 0.627 nan 8.290 nan 0.000 0.563 149 Y N -0.585 119.745 120.300 0.049 0.000 2.364 149 Y HA 0.585 5.132 4.550 -0.004 0.000 0.340 149 Y C 0.868 176.903 175.900 0.226 0.000 0.975 149 Y CA -0.140 58.013 58.100 0.088 0.000 1.089 149 Y CB 2.147 40.615 38.460 0.013 0.000 1.192 149 Y HN 0.712 nan 8.280 nan 0.000 0.454 150 G N 1.547 110.551 108.800 0.341 0.000 2.795 150 G HA2 0.446 4.404 3.960 -0.004 0.000 0.267 150 G HA3 0.446 4.404 3.960 -0.004 0.000 0.267 150 G C 0.087 175.226 174.900 0.398 0.000 1.362 150 G CA -0.761 44.526 45.100 0.311 0.000 1.048 150 G HN 0.682 nan 8.290 nan 0.000 0.547 151 L N -0.198 121.140 121.223 0.192 0.000 2.554 151 L HA 0.163 4.500 4.340 -0.004 0.000 0.225 151 L C 1.071 178.033 176.870 0.154 0.000 1.104 151 L CA 0.200 55.118 54.840 0.129 0.000 0.866 151 L CB 0.077 42.097 42.059 -0.065 0.000 1.047 151 L HN 0.327 nan 8.230 nan 0.000 0.468 152 T N 1.373 116.014 114.554 0.146 0.000 2.822 152 T HA -0.069 4.279 4.350 -0.004 0.000 0.288 152 T C 0.682 175.436 174.700 0.091 0.000 0.991 152 T CA 0.223 62.385 62.100 0.104 0.000 1.176 152 T CB 0.421 69.340 68.868 0.085 0.000 0.951 152 T HN 0.296 nan 8.240 nan 0.000 0.526 153 Q N 0.508 120.344 119.800 0.060 0.000 2.436 153 Q HA -0.221 4.117 4.340 -0.004 0.000 0.264 153 Q C 0.556 176.579 176.000 0.037 0.000 1.093 153 Q CA 0.653 56.478 55.803 0.037 0.000 0.994 153 Q CB -1.426 27.333 28.738 0.034 0.000 1.434 153 Q HN 0.933 nan 8.270 nan 0.000 0.520 154 S N -1.404 114.337 115.700 0.068 0.000 2.600 154 S HA 0.411 4.879 4.470 -0.004 0.000 0.265 154 S C 0.296 174.896 174.600 -0.000 0.000 1.325 154 S CA -0.519 57.738 58.200 0.095 0.000 1.002 154 S CB 1.764 65.154 63.200 0.316 0.000 0.921 154 S HN 0.127 nan 8.310 nan 0.000 0.554 155 T N 1.906 116.458 114.554 -0.002 0.000 2.758 155 T HA 0.480 4.827 4.350 -0.004 0.000 0.285 155 T C -0.553 174.154 174.700 0.011 0.000 0.981 155 T CA -0.539 61.533 62.100 -0.047 0.000 0.965 155 T CB 0.830 69.676 68.868 -0.037 0.000 0.927 155 T HN 0.531 nan 8.240 nan 0.000 0.448 156 V N 3.228 123.105 119.914 -0.063 0.000 2.394 156 V HA 0.680 4.798 4.120 -0.004 0.000 0.282 156 V C 0.771 176.949 176.094 0.140 0.000 1.031 156 V CA -0.732 61.611 62.300 0.072 0.000 0.881 156 V CB 1.607 33.452 31.823 0.035 0.000 0.982 156 V HN 0.992 nan 8.190 nan 0.000 0.451 157 G N 5.196 114.089 108.800 0.155 0.000 2.370 157 G HA2 0.704 4.662 3.960 -0.004 0.000 0.317 157 G HA3 0.704 4.662 3.960 -0.004 0.000 0.317 157 G C -0.796 174.202 174.900 0.163 0.000 1.162 157 G CA -0.456 44.742 45.100 0.164 0.000 0.922 157 G HN 0.623 nan 8.290 nan 0.000 0.454 158 I N 2.501 123.181 120.570 0.183 0.000 2.378 158 I HA 0.324 4.491 4.170 -0.004 0.000 0.291 158 I C -0.304 175.906 176.117 0.155 0.000 0.992 158 I CA -0.680 60.698 61.300 0.129 0.000 1.154 158 I CB 2.161 40.207 38.000 0.077 0.000 1.315 158 I HN 0.247 nan 8.210 nan 0.000 0.448 159 I N 5.839 126.465 120.570 0.094 0.000 2.291 159 I HA 0.451 4.619 4.170 -0.004 0.000 0.290 159 I C 0.515 176.679 176.117 0.078 0.000 1.050 159 I CA -0.043 61.311 61.300 0.090 0.000 1.245 159 I CB 0.904 38.922 38.000 0.030 0.000 1.405 159 I HN 0.856 nan 8.210 nan 0.000 0.478 160 G N 5.644 114.527 108.800 0.138 0.000 3.055 160 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.654 160 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.654 160 G C -0.845 174.112 174.900 0.095 0.000 1.134 160 G CA -0.937 44.232 45.100 0.114 0.000 1.049 160 G HN 0.506 nan 8.290 nan 0.000 0.458 161 L N 3.334 124.633 121.223 0.127 0.000 2.923 161 L HA 0.628 4.966 4.340 -0.004 0.000 0.231 161 L C 1.249 178.103 176.870 -0.027 0.000 1.300 161 L CA 0.579 55.408 54.840 -0.018 0.000 1.184 161 L CB -0.125 41.784 42.059 -0.250 0.000 1.511 161 L HN 0.791 nan 8.230 nan 0.000 0.448 162 G N -0.555 108.246 108.800 0.002 0.000 2.509 162 G HA2 0.178 4.135 3.960 -0.004 0.000 0.269 162 G HA3 0.178 4.135 3.960 -0.004 0.000 0.269 162 G C 0.812 175.706 174.900 -0.010 0.000 1.416 162 G CA -0.448 44.655 45.100 0.004 0.000 1.052 162 G HN 0.211 nan 8.290 nan 0.000 0.542 163 R N -0.922 119.577 120.500 -0.001 0.000 2.091 163 R HA -0.051 4.287 4.340 -0.004 0.000 0.238 163 R C 2.504 178.793 176.300 -0.019 0.000 1.136 163 R CA 0.982 57.078 56.100 -0.005 0.000 0.959 163 R CB -0.919 29.379 30.300 -0.004 0.000 0.856 163 R HN 0.587 nan 8.270 nan 0.000 0.437 164 I N -0.363 120.194 120.570 -0.022 0.000 2.179 164 I HA -0.179 3.989 4.170 -0.004 0.000 0.242 164 I C 2.491 178.567 176.117 -0.069 0.000 1.088 164 I CA 1.562 62.839 61.300 -0.038 0.000 1.357 164 I CB -0.764 37.220 38.000 -0.028 0.000 1.051 164 I HN 0.243 nan 8.210 nan 0.000 0.409 165 G N 0.097 108.853 108.800 -0.074 0.000 2.446 165 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 165 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 165 G C 1.554 176.320 174.900 -0.223 0.000 1.168 165 G CA 0.533 45.559 45.100 -0.123 0.000 0.771 165 G HN 0.400 nan 8.290 nan 0.000 0.551 166 Q N 0.169 119.874 119.800 -0.159 0.000 2.135 166 Q HA -0.037 4.301 4.340 -0.004 0.000 0.204 166 Q C 2.829 178.720 176.000 -0.182 0.000 0.981 166 Q CA 1.500 57.220 55.803 -0.138 0.000 0.856 166 Q CB -0.245 28.569 28.738 0.125 0.000 0.902 166 Q HN 0.506 nan 8.270 nan 0.000 0.425 167 A N -0.118 122.639 122.820 -0.104 0.000 2.123 167 A HA -0.000 4.317 4.320 -0.004 0.000 0.214 167 A C 1.858 179.362 177.584 -0.134 0.000 1.152 167 A CA 0.373 52.366 52.037 -0.073 0.000 0.728 167 A CB -0.197 18.783 19.000 -0.034 0.000 0.814 167 A HN 0.258 nan 8.150 nan 0.000 0.464 168 I N -0.259 120.197 120.570 -0.189 0.000 2.193 168 I HA -0.206 3.962 4.170 -0.004 0.000 0.240 168 I C 2.975 178.916 176.117 -0.293 0.000 1.084 168 I CA 0.974 62.155 61.300 -0.198 0.000 1.365 168 I CB -0.387 37.513 38.000 -0.166 0.000 1.064 168 I HN 0.306 nan 8.210 nan 0.000 0.410 169 A N 1.024 123.506 122.820 -0.563 0.000 1.903 169 A HA -0.326 3.992 4.320 -0.004 0.000 0.219 169 A C 2.446 179.607 177.584 -0.706 0.000 1.191 169 A CA 2.460 53.863 52.037 -1.057 0.000 0.638 169 A CB -0.871 16.748 19.000 -2.301 0.000 0.823 169 A HN 0.428 nan 8.150 nan 0.000 0.451 170 R N -0.710 119.524 120.500 -0.444 0.000 2.096 170 R HA -0.107 4.231 4.340 -0.004 0.000 0.235 170 R C 2.330 178.657 176.300 0.046 0.000 1.127 170 R CA 1.584 57.688 56.100 0.007 0.000 0.968 170 R CB -0.213 30.171 30.300 0.140 0.000 0.861 170 R HN 0.532 nan 8.270 nan 0.000 0.440 171 R N -0.021 120.478 120.500 -0.002 0.000 2.115 171 R HA 0.010 4.348 4.340 -0.004 0.000 0.226 171 R C 2.244 178.631 176.300 0.144 0.000 1.100 171 R CA 1.143 57.283 56.100 0.068 0.000 0.980 171 R CB -0.096 30.206 30.300 0.003 0.000 0.875 171 R HN 0.253 nan 8.270 nan 0.000 0.445 172 L N 0.432 121.689 121.223 0.056 0.000 2.240 172 L HA -0.059 4.279 4.340 -0.004 0.000 0.211 172 L C 2.436 179.525 176.870 0.364 0.000 1.106 172 L CA 0.849 55.752 54.840 0.104 0.000 0.793 172 L CB -0.351 41.743 42.059 0.059 0.000 0.927 172 L HN 0.129 nan 8.230 nan 0.000 0.446 173 K N 1.010 121.656 120.400 0.410 0.000 2.034 173 K HA -0.208 4.110 4.320 -0.004 0.000 0.214 173 K C -0.693 176.082 176.600 0.292 0.000 1.051 173 K CA 2.005 58.549 56.287 0.428 0.000 0.931 173 K CB -0.821 31.895 32.500 0.360 0.000 0.715 173 K HN 0.210 nan 8.250 nan 0.000 0.446 174 P HA -0.044 nan 4.420 nan 0.000 0.242 174 P C 0.211 177.538 177.300 0.045 0.000 1.197 174 P CA 0.710 63.878 63.100 0.114 0.000 0.765 174 P CB -0.014 31.705 31.700 0.032 0.000 0.936 175 F N -0.315 119.650 119.950 0.024 0.000 2.802 175 F HA 0.284 4.809 4.527 -0.003 0.000 0.300 175 F C 1.821 177.620 175.800 -0.001 0.000 1.168 175 F CA 0.879 58.877 58.000 -0.004 0.000 1.433 175 F CB -0.802 38.173 39.000 -0.042 0.000 1.115 175 F HN 0.047 nan 8.300 nan 0.000 0.582 176 G N -0.003 108.886 108.800 0.150 0.000 2.134 176 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.209 176 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.209 176 G C 0.008 174.939 174.900 0.051 0.000 0.993 176 G CA -0.172 44.978 45.100 0.084 0.000 0.669 176 G HN 0.078 nan 8.290 nan 0.000 0.519 177 V N 1.004 120.931 119.914 0.022 0.000 2.557 177 V HA 0.102 4.220 4.120 -0.004 0.000 0.301 177 V C 1.703 177.712 176.094 -0.143 0.000 1.026 177 V CA 1.642 63.856 62.300 -0.143 0.000 1.137 177 V CB 1.547 33.123 31.823 -0.411 0.000 0.917 177 V HN 0.614 nan 8.190 nan 0.000 0.484 178 Q N 4.205 123.930 119.800 -0.126 0.000 2.250 178 Q HA 0.088 4.426 4.340 -0.004 0.000 0.200 178 Q C 1.058 177.013 176.000 -0.076 0.000 0.941 178 Q CA 0.750 56.517 55.803 -0.060 0.000 0.872 178 Q CB 0.418 29.140 28.738 -0.028 0.000 0.965 178 Q HN 0.725 nan 8.270 nan 0.000 0.480 179 R N -0.405 119.987 120.500 -0.181 0.000 2.515 179 R HA 0.312 4.650 4.340 -0.004 0.000 0.278 179 R C -1.929 174.237 176.300 -0.223 0.000 1.107 179 R CA -0.444 55.596 56.100 -0.101 0.000 0.945 179 R CB 0.902 31.191 30.300 -0.018 0.000 1.219 179 R HN -0.057 nan 8.270 nan 0.000 0.434 180 F N 5.004 125.019 119.950 0.110 0.000 2.427 180 F HA 0.489 5.014 4.527 -0.004 0.000 0.346 180 F C -0.196 175.700 175.800 0.159 0.000 1.120 180 F CA -0.538 57.528 58.000 0.110 0.000 1.033 180 F CB 1.463 40.517 39.000 0.091 0.000 1.126 180 F HN 0.180 nan 8.300 nan 0.000 0.462 181 L N 4.086 125.507 121.223 0.331 0.000 2.333 181 L HA 0.630 4.968 4.340 -0.004 0.000 0.269 181 L C -1.103 175.995 176.870 0.379 0.000 1.010 181 L CA -1.298 53.718 54.840 0.292 0.000 0.818 181 L CB 1.916 44.060 42.059 0.143 0.000 1.306 181 L HN 0.596 nan 8.230 nan 0.000 0.430 182 Y N -0.710 119.684 120.300 0.158 0.000 2.588 182 Y HA 0.826 5.374 4.550 -0.004 0.000 0.343 182 Y C -0.660 175.329 175.900 0.148 0.000 1.065 182 Y CA -1.126 57.071 58.100 0.162 0.000 1.038 182 Y CB 1.460 40.032 38.460 0.187 0.000 1.297 182 Y HN 0.611 nan 8.280 nan 0.000 0.467 183 T N -0.556 114.069 114.554 0.118 0.000 2.926 183 T HA 0.991 5.339 4.350 -0.004 0.000 0.289 183 T C -0.055 174.812 174.700 0.279 0.000 1.054 183 T CA -0.343 61.757 62.100 0.001 0.000 1.015 183 T CB 1.732 70.590 68.868 -0.018 0.000 1.167 183 T HN 1.838 nan 8.240 nan 0.000 0.526 184 G N 0.348 109.365 108.800 0.362 0.000 2.356 184 G HA2 0.356 4.314 3.960 -0.004 0.000 0.281 184 G HA3 0.356 4.314 3.960 -0.004 0.000 0.281 184 G C -0.176 174.914 174.900 0.316 0.000 1.246 184 G CA -0.344 44.944 45.100 0.314 0.000 0.889 184 G HN 0.760 nan 8.290 nan 0.000 0.486 185 R N 0.148 120.767 120.500 0.198 0.000 2.290 185 R HA 0.244 4.582 4.340 -0.004 0.000 0.197 185 R C 0.554 176.918 176.300 0.107 0.000 0.913 185 R CA 0.455 56.643 56.100 0.147 0.000 1.040 185 R CB 0.333 30.679 30.300 0.076 0.000 0.992 185 R HN 0.602 nan 8.270 nan 0.000 0.500 186 Q N 0.722 120.501 119.800 -0.035 0.000 2.403 186 Q HA 0.400 4.738 4.340 -0.004 0.000 0.267 186 Q C -2.920 172.633 176.000 -0.745 0.000 0.991 186 Q CA -1.908 53.728 55.803 -0.278 0.000 0.906 186 Q CB 3.020 31.686 28.738 -0.121 0.000 1.422 186 Q HN -0.083 nan 8.270 nan 0.000 0.400 187 P HA 0.124 nan 4.420 nan 0.000 0.269 187 P C -1.194 175.947 177.300 -0.266 0.000 1.215 187 P CA 0.041 62.564 63.100 -0.962 0.000 0.780 187 P CB 0.425 31.816 31.700 -0.516 0.000 0.898 188 R N 2.759 123.291 120.500 0.053 0.000 2.585 188 R HA 0.204 4.542 4.340 -0.004 0.000 0.278 188 R C -1.721 174.614 176.300 0.059 0.000 1.663 188 R CA -1.299 54.831 56.100 0.050 0.000 1.592 188 R CB 0.955 31.275 30.300 0.033 0.000 1.200 188 R HN 0.412 nan 8.270 nan 0.000 0.611 189 P HA -0.226 nan 4.420 nan 0.000 0.214 189 P C 0.365 177.663 177.300 -0.003 0.000 1.163 189 P CA 1.560 64.685 63.100 0.042 0.000 0.889 189 P CB 0.455 32.168 31.700 0.023 0.000 0.790 190 E N 0.582 120.766 120.200 -0.026 0.000 2.058 190 E HA -0.211 4.137 4.350 -0.004 0.000 0.194 190 E C 2.107 178.652 176.600 -0.093 0.000 0.997 190 E CA 1.358 57.726 56.400 -0.053 0.000 0.801 190 E CB -1.141 28.532 29.700 -0.045 0.000 0.746 190 E HN 0.289 nan 8.360 nan 0.000 0.450 191 E N 0.246 120.394 120.200 -0.086 0.000 2.110 191 E HA -0.070 4.277 4.350 -0.004 0.000 0.193 191 E C 1.893 178.399 176.600 -0.156 0.000 0.988 191 E CA 1.380 57.713 56.400 -0.112 0.000 0.804 191 E CB -0.210 29.440 29.700 -0.085 0.000 0.745 191 E HN 0.357 nan 8.360 nan 0.000 0.458 192 A N 0.188 122.929 122.820 -0.131 0.000 2.081 192 A HA 0.224 4.542 4.320 -0.004 0.000 0.214 192 A C 2.232 179.764 177.584 -0.088 0.000 1.158 192 A CA 0.965 52.956 52.037 -0.076 0.000 0.724 192 A CB -0.350 18.628 19.000 -0.038 0.000 0.826 192 A HN 0.262 nan 8.150 nan 0.000 0.463 193 A N 0.359 123.103 122.820 -0.127 0.000 1.917 193 A HA -0.262 4.056 4.320 -0.004 0.000 0.219 193 A C 1.953 179.401 177.584 -0.227 0.000 1.182 193 A CA 1.895 53.862 52.037 -0.117 0.000 0.633 193 A CB -0.594 18.348 19.000 -0.098 0.000 0.819 193 A HN 0.657 nan 8.150 nan 0.000 0.448 194 E N -1.383 118.523 120.200 -0.490 0.000 2.209 194 E HA -0.198 4.150 4.350 -0.004 0.000 0.196 194 E C 0.688 176.948 176.600 -0.566 0.000 0.993 194 E CA 1.371 57.379 56.400 -0.652 0.000 0.819 194 E CB -0.118 28.966 29.700 -1.027 0.000 0.745 194 E HN 0.701 nan 8.360 nan 0.000 0.477 195 F N -0.298 119.615 119.950 -0.061 0.000 2.682 195 F HA 0.260 4.785 4.527 -0.003 0.000 0.308 195 F C 0.155 176.028 175.800 0.122 0.000 1.093 195 F CA -0.319 57.657 58.000 -0.039 0.000 1.244 195 F CB 0.127 38.928 39.000 -0.332 0.000 1.052 195 F HN -0.179 nan 8.300 nan 0.000 0.573 196 Q N 0.463 120.369 119.800 0.176 0.000 2.408 196 Q HA -0.217 4.121 4.340 -0.004 0.000 0.290 196 Q C 0.457 176.623 176.000 0.277 0.000 1.221 196 Q CA 0.661 56.575 55.803 0.186 0.000 0.895 196 Q CB -1.915 26.919 28.738 0.160 0.000 1.241 196 Q HN 0.452 nan 8.270 nan 0.000 0.494 197 A N 0.566 123.586 122.820 0.333 0.000 2.498 197 A HA 0.252 4.570 4.320 -0.004 0.000 0.239 197 A C 0.281 178.134 177.584 0.448 0.000 1.068 197 A CA 0.133 52.420 52.037 0.418 0.000 0.766 197 A CB 0.425 19.638 19.000 0.356 0.000 1.003 197 A HN 0.337 nan 8.150 nan 0.000 0.497 198 E N 0.816 121.271 120.200 0.425 0.000 2.133 198 E HA 0.301 4.649 4.350 -0.004 0.000 0.274 198 E C -1.298 175.430 176.600 0.214 0.000 0.930 198 E CA -0.430 56.149 56.400 0.298 0.000 0.770 198 E CB 1.364 31.169 29.700 0.174 0.000 1.104 198 E HN 0.540 nan 8.360 nan 0.000 0.403 199 F N 5.045 124.928 119.950 -0.111 0.000 2.506 199 F HA 0.184 4.709 4.527 -0.003 0.000 0.371 199 F C -0.236 175.425 175.800 -0.231 0.000 1.078 199 F CA -0.336 57.362 58.000 -0.504 0.000 1.195 199 F CB 0.273 38.990 39.000 -0.472 0.000 1.099 199 F HN 0.163 nan 8.300 nan 0.000 0.548 200 V N 2.667 122.142 119.914 -0.732 0.000 3.160 200 V HA 0.755 4.873 4.120 -0.004 0.000 0.310 200 V C -0.324 175.390 176.094 -0.633 0.000 1.181 200 V CA -0.501 61.483 62.300 -0.527 0.000 1.047 200 V CB 1.107 32.795 31.823 -0.226 0.000 1.068 200 V HN 0.888 nan 8.190 nan 0.000 0.441 201 S N 0.494 115.963 115.700 -0.386 0.000 2.632 201 S HA 0.278 4.746 4.470 -0.004 0.000 0.267 201 S C 1.056 175.568 174.600 -0.146 0.000 1.276 201 S CA 0.453 58.490 58.200 -0.273 0.000 0.998 201 S CB 0.980 64.075 63.200 -0.175 0.000 0.953 201 S HN 1.040 nan 8.310 nan 0.000 0.547 202 T N 2.544 117.057 114.554 -0.069 0.000 2.684 202 T HA -0.025 4.323 4.350 -0.004 0.000 0.267 202 T C -0.958 173.778 174.700 0.059 0.000 1.036 202 T CA 1.771 63.903 62.100 0.053 0.000 1.148 202 T CB -1.772 67.150 68.868 0.090 0.000 0.863 202 T HN 0.577 nan 8.240 nan 0.000 0.436 203 P HA -0.090 nan 4.420 nan 0.000 0.215 203 P C 1.697 178.950 177.300 -0.078 0.000 1.157 203 P CA 1.001 64.074 63.100 -0.046 0.000 0.874 203 P CB -0.045 31.628 31.700 -0.045 0.000 0.790 204 E N -0.518 119.637 120.200 -0.075 0.000 2.058 204 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 204 E C 2.083 178.640 176.600 -0.071 0.000 0.997 204 E CA 1.023 57.376 56.400 -0.078 0.000 0.801 204 E CB -1.062 28.584 29.700 -0.089 0.000 0.746 204 E HN 0.228 nan 8.360 nan 0.000 0.450 205 L N 0.551 121.744 121.223 -0.051 0.000 2.042 205 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 205 L C 2.329 179.171 176.870 -0.045 0.000 1.076 205 L CA 1.922 56.755 54.840 -0.010 0.000 0.749 205 L CB -0.281 41.810 42.059 0.053 0.000 0.893 205 L HN 0.067 nan 8.230 nan 0.000 0.432 206 A N -0.507 122.231 122.820 -0.137 0.000 1.930 206 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 206 A C 2.411 179.847 177.584 -0.247 0.000 1.175 206 A CA 1.536 53.359 52.037 -0.358 0.000 0.627 206 A CB -0.947 17.573 19.000 -0.801 0.000 0.815 206 A HN 0.581 nan 8.150 nan 0.000 0.443 207 A N -1.210 121.505 122.820 -0.176 0.000 1.898 207 A HA -0.129 4.189 4.320 -0.004 0.000 0.216 207 A C 2.096 179.615 177.584 -0.109 0.000 1.181 207 A CA 1.600 53.556 52.037 -0.135 0.000 0.620 207 A CB -0.295 18.642 19.000 -0.105 0.000 0.819 207 A HN 0.477 nan 8.150 nan 0.000 0.442 208 Q N 0.189 119.936 119.800 -0.088 0.000 2.339 208 Q HA 0.145 4.483 4.340 -0.004 0.000 0.205 208 Q C 0.404 176.363 176.000 -0.068 0.000 0.925 208 Q CA 0.352 56.115 55.803 -0.066 0.000 0.898 208 Q CB -0.163 28.549 28.738 -0.042 0.000 1.013 208 Q HN 0.523 nan 8.270 nan 0.000 0.504 209 S N 1.999 117.659 115.700 -0.067 0.000 2.584 209 S HA 0.118 4.585 4.470 -0.004 0.000 0.273 209 S C 0.494 175.012 174.600 -0.136 0.000 1.311 209 S CA -0.445 57.722 58.200 -0.055 0.000 1.034 209 S CB 0.948 64.153 63.200 0.009 0.000 0.939 209 S HN 0.143 nan 8.310 nan 0.000 0.513 210 D N 0.412 120.699 120.400 -0.188 0.000 2.327 210 D HA 0.147 4.785 4.640 -0.004 0.000 0.205 210 D C -0.418 175.414 176.300 -0.781 0.000 0.989 210 D CA 0.987 54.698 54.000 -0.481 0.000 0.873 210 D CB 0.202 40.703 40.800 -0.498 0.000 0.955 210 D HN 0.384 nan 8.370 nan 0.000 0.515 211 F N 0.289 120.220 119.950 -0.033 0.000 2.569 211 F HA 0.471 4.996 4.527 -0.004 0.000 0.312 211 F C -0.226 175.581 175.800 0.011 0.000 1.109 211 F CA -0.858 57.133 58.000 -0.015 0.000 0.919 211 F CB 2.131 41.108 39.000 -0.038 0.000 1.211 211 F HN -0.375 nan 8.300 nan 0.000 0.446 212 I N 3.478 124.165 120.570 0.196 0.000 2.466 212 I HA 0.553 4.721 4.170 -0.004 0.000 0.289 212 I C -1.264 174.836 176.117 -0.028 0.000 1.026 212 I CA -0.967 60.415 61.300 0.137 0.000 1.078 212 I CB 2.085 40.251 38.000 0.276 0.000 1.249 212 I HN 0.227 nan 8.210 nan 0.000 0.429 213 V N 6.956 126.846 119.914 -0.039 0.000 2.407 213 V HA 0.316 4.434 4.120 -0.004 0.000 0.291 213 V C -0.142 175.872 176.094 -0.132 0.000 1.018 213 V CA -0.754 61.469 62.300 -0.129 0.000 0.842 213 V CB 1.857 33.635 31.823 -0.076 0.000 0.996 213 V HN 0.377 nan 8.190 nan 0.000 0.426 214 V N 4.104 123.879 119.914 -0.231 0.000 2.368 214 V HA 0.614 4.732 4.120 -0.004 0.000 0.266 214 V C 0.777 176.809 176.094 -0.103 0.000 1.045 214 V CA 0.070 62.278 62.300 -0.154 0.000 0.899 214 V CB 1.058 32.767 31.823 -0.189 0.000 1.006 214 V HN 0.994 nan 8.190 nan 0.000 0.470 215 A N 4.311 127.097 122.820 -0.056 0.000 3.105 215 A HA 0.535 4.852 4.320 -0.004 0.000 0.297 215 A C 0.302 177.881 177.584 -0.009 0.000 0.977 215 A CA -0.320 51.693 52.037 -0.039 0.000 1.020 215 A CB -0.062 18.911 19.000 -0.044 0.000 1.098 215 A HN 0.914 nan 8.150 nan 0.000 0.497 216 C N -1.373 117.924 119.300 -0.006 0.000 2.345 216 C HA 0.863 5.321 4.460 -0.004 0.000 0.370 216 C C 0.725 175.726 174.990 0.018 0.000 1.209 216 C CA -0.635 58.392 59.018 0.015 0.000 2.133 216 C CB 0.849 28.596 27.740 0.012 0.000 2.293 216 C HN 0.439 nan 8.230 nan 0.000 0.544 217 S N 0.365 116.083 115.700 0.030 0.000 2.603 217 S HA 0.439 4.907 4.470 -0.004 0.000 0.268 217 S C -0.301 174.313 174.600 0.023 0.000 1.317 217 S CA -0.326 57.895 58.200 0.035 0.000 1.012 217 S CB 0.715 63.940 63.200 0.042 0.000 0.926 217 S HN 0.785 nan 8.310 nan 0.000 0.539 218 L N 3.606 124.844 121.223 0.026 0.000 2.281 218 L HA 0.545 4.883 4.340 -0.004 0.000 0.285 218 L C 0.140 177.019 176.870 0.015 0.000 1.074 218 L CA 0.510 55.359 54.840 0.016 0.000 0.817 218 L CB 0.061 42.130 42.059 0.017 0.000 1.168 218 L HN 0.821 nan 8.230 nan 0.000 0.434 219 T N 1.703 116.262 114.554 0.007 0.000 2.843 219 T HA 0.545 4.893 4.350 -0.004 0.000 0.302 219 T C -2.248 172.452 174.700 0.001 0.000 1.232 219 T CA -1.472 60.632 62.100 0.006 0.000 1.009 219 T CB 1.468 70.341 68.868 0.008 0.000 1.254 219 T HN 0.276 nan 8.240 nan 0.000 0.504 220 P HA -0.121 nan 4.420 nan 0.000 0.218 220 P C 1.637 178.934 177.300 -0.005 0.000 1.152 220 P CA 1.965 65.064 63.100 -0.002 0.000 0.857 220 P CB -0.302 31.398 31.700 -0.000 0.000 0.787 221 A N -1.013 121.806 122.820 -0.002 0.000 2.070 221 A HA -0.136 4.182 4.320 -0.004 0.000 0.220 221 A C 1.976 179.552 177.584 -0.013 0.000 1.159 221 A CA 2.240 54.276 52.037 -0.003 0.000 0.656 221 A CB -1.441 17.563 19.000 0.007 0.000 0.800 221 A HN 0.388 nan 8.150 nan 0.000 0.453 222 T N -3.299 111.246 114.554 -0.015 0.000 3.003 222 T HA 0.211 4.559 4.350 -0.004 0.000 0.261 222 T C 0.456 175.133 174.700 -0.038 0.000 1.003 222 T CA 0.198 62.280 62.100 -0.030 0.000 0.917 222 T CB -0.236 68.619 68.868 -0.022 0.000 1.084 222 T HN 0.469 nan 8.240 nan 0.000 0.522 223 E N 1.567 121.752 120.200 -0.025 0.000 2.493 223 E HA 0.345 4.693 4.350 -0.004 0.000 0.255 223 E C 1.255 177.836 176.600 -0.032 0.000 0.999 223 E CA 0.825 57.212 56.400 -0.022 0.000 0.934 223 E CB -0.530 29.162 29.700 -0.013 0.000 0.940 223 E HN 0.556 nan 8.360 nan 0.000 0.473 224 G N 3.971 112.750 108.800 -0.034 0.000 2.168 224 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.257 224 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.257 224 G C 0.566 175.414 174.900 -0.087 0.000 0.997 224 G CA 0.460 45.535 45.100 -0.042 0.000 0.708 224 G HN 0.604 nan 8.290 nan 0.000 0.520 225 L N 0.425 121.575 121.223 -0.121 0.000 1.989 225 L HA 0.076 4.414 4.340 -0.004 0.000 0.211 225 L C 1.991 178.650 176.870 -0.352 0.000 1.071 225 L CA 2.298 57.021 54.840 -0.195 0.000 0.749 225 L CB -0.551 41.385 42.059 -0.204 0.000 0.890 225 L HN 0.428 nan 8.230 nan 0.000 0.431 226 C N 2.939 121.979 119.300 -0.434 0.000 2.365 226 C HA 0.311 4.769 4.460 -0.004 0.000 0.412 226 C C 0.583 175.241 174.990 -0.552 0.000 1.023 226 C CA -0.754 57.810 59.018 -0.756 0.000 1.287 226 C CB -2.596 24.798 27.740 -0.576 0.000 1.675 226 C HN 0.698 nan 8.230 nan 0.000 0.520 227 N N 1.402 119.841 118.700 -0.434 0.000 3.184 227 N HA 0.250 4.988 4.740 -0.004 0.000 0.353 227 N C 0.877 176.347 175.510 -0.067 0.000 1.441 227 N CA -0.921 52.043 53.050 -0.143 0.000 0.723 227 N CB 0.324 38.782 38.487 -0.048 0.000 1.547 227 N HN 0.221 nan 8.380 nan 0.000 0.624 228 K N -0.547 119.908 120.400 0.093 0.000 2.032 228 K HA -0.130 4.188 4.320 -0.004 0.000 0.209 228 K C 0.583 177.229 176.600 0.077 0.000 1.048 228 K CA 1.851 58.226 56.287 0.147 0.000 0.927 228 K CB -0.248 32.310 32.500 0.097 0.000 0.712 228 K HN 0.413 nan 8.250 nan 0.000 0.441 229 D N -0.093 120.322 120.400 0.026 0.000 2.144 229 D HA -0.164 4.474 4.640 -0.004 0.000 0.199 229 D C 1.654 177.943 176.300 -0.018 0.000 0.984 229 D CA 0.871 54.874 54.000 0.005 0.000 0.834 229 D CB -0.212 40.591 40.800 0.004 0.000 0.955 229 D HN 0.219 nan 8.370 nan 0.000 0.465 230 F N 0.671 120.483 119.950 -0.229 0.000 2.084 230 F HA -0.173 4.352 4.527 -0.005 0.000 0.296 230 F C 1.955 177.586 175.800 -0.282 0.000 1.111 230 F CA 1.235 59.045 58.000 -0.317 0.000 1.224 230 F CB -0.287 38.410 39.000 -0.506 0.000 0.991 230 F HN -0.202 nan 8.300 nan 0.000 0.471 231 F N 0.618 120.563 119.950 -0.009 0.000 2.186 231 F HA -0.157 4.368 4.527 -0.004 0.000 0.299 231 F C 2.535 178.239 175.800 -0.161 0.000 1.090 231 F CA 1.039 58.959 58.000 -0.132 0.000 1.307 231 F CB -1.282 37.665 39.000 -0.088 0.000 1.019 231 F HN 0.029 nan 8.300 nan 0.000 0.489 232 Q N 0.935 120.763 119.800 0.047 0.000 2.096 232 Q HA -0.150 4.188 4.340 -0.004 0.000 0.204 232 Q C 0.991 176.941 176.000 -0.083 0.000 0.982 232 Q CA 1.236 57.030 55.803 -0.015 0.000 0.850 232 Q CB -0.355 28.378 28.738 -0.008 0.000 0.901 232 Q HN 0.410 nan 8.270 nan 0.000 0.422 236 E N -0.145 119.963 120.200 -0.153 0.000 2.409 236 E HA -0.122 4.226 4.350 -0.004 0.000 0.198 236 E C 0.692 177.159 176.600 -0.222 0.000 1.024 236 E CA 1.561 57.873 56.400 -0.148 0.000 0.861 236 E CB -0.161 29.478 29.700 -0.101 0.000 0.788 236 E HN 0.637 nan 8.360 nan 0.000 0.521 237 T N -1.903 112.449 114.554 -0.337 0.000 3.122 237 T HA 0.505 4.853 4.350 -0.004 0.000 0.250 237 T C 0.620 174.867 174.700 -0.755 0.000 1.067 237 T CA -0.108 61.582 62.100 -0.683 0.000 0.966 237 T CB 0.511 68.912 68.868 -0.779 0.000 1.002 237 T HN 0.269 nan 8.240 nan 0.000 0.542 238 A N 0.930 123.481 122.820 -0.449 0.000 2.279 238 A HA 0.748 5.066 4.320 -0.004 0.000 0.303 238 A C -0.344 177.095 177.584 -0.242 0.000 1.108 238 A CA -0.649 51.144 52.037 -0.408 0.000 0.830 238 A CB 1.106 19.942 19.000 -0.273 0.000 1.106 238 A HN 0.316 nan 8.150 nan 0.000 0.493 239 V N 0.972 120.775 119.914 -0.186 0.000 2.495 239 V HA 0.436 4.553 4.120 -0.004 0.000 0.298 239 V C -0.971 175.252 176.094 0.215 0.000 1.031 239 V CA -0.268 62.067 62.300 0.059 0.000 0.871 239 V CB 1.343 33.270 31.823 0.175 0.000 0.988 239 V HN 0.755 nan 8.190 nan 0.000 0.432 240 F N 6.149 126.157 119.950 0.097 0.000 2.411 240 F HA 0.711 5.236 4.527 -0.002 0.000 0.352 240 F C -0.626 175.250 175.800 0.127 0.000 1.123 240 F CA -0.645 57.451 58.000 0.161 0.000 1.044 240 F CB 0.897 40.044 39.000 0.245 0.000 1.135 240 F HN 0.233 nan 8.300 nan 0.000 0.461 241 I N 5.528 125.845 120.570 -0.422 0.000 2.436 241 I HA 0.292 4.460 4.170 -0.004 0.000 0.289 241 I C -0.946 174.844 176.117 -0.546 0.000 1.010 241 I CA -0.764 60.343 61.300 -0.322 0.000 1.098 241 I CB 1.401 39.307 38.000 -0.156 0.000 1.266 241 I HN 0.555 nan 8.210 nan 0.000 0.434 242 N N 6.290 124.801 118.700 -0.315 0.000 2.354 242 N HA 0.518 5.256 4.740 -0.004 0.000 0.287 242 N C -0.099 175.333 175.510 -0.129 0.000 1.016 242 N CA -0.513 52.406 53.050 -0.218 0.000 0.871 242 N CB 1.485 39.948 38.487 -0.040 0.000 1.299 242 N HN 0.599 nan 8.380 nan 0.000 0.482 243 I N 0.026 120.518 120.570 -0.129 0.000 3.966 243 I HA 0.427 4.595 4.170 -0.004 0.000 0.324 243 I C 0.331 176.380 176.117 -0.113 0.000 1.517 243 I CA -0.314 60.914 61.300 -0.119 0.000 1.117 243 I CB 0.469 38.412 38.000 -0.095 0.000 1.190 243 I HN 0.144 nan 8.210 nan 0.000 0.466 244 S N 1.009 116.651 115.700 -0.097 0.000 2.477 244 S HA 0.465 4.933 4.470 -0.004 0.000 0.162 244 S C 0.627 175.182 174.600 -0.076 0.000 0.909 244 S CA -0.088 58.074 58.200 -0.063 0.000 1.147 244 S CB -0.017 63.158 63.200 -0.040 0.000 0.740 244 S HN 0.233 nan 8.310 nan 0.000 0.478 245 R N 0.010 120.479 120.500 -0.052 0.000 2.795 245 R HA 0.500 4.838 4.340 -0.004 0.000 0.275 245 R C 1.212 177.490 176.300 -0.036 0.000 0.981 245 R CA -0.232 55.839 56.100 -0.048 0.000 0.917 245 R CB 0.931 31.227 30.300 -0.007 0.000 1.202 245 R HN 0.534 nan 8.270 nan 0.000 0.469 246 G N 0.791 109.567 108.800 -0.040 0.000 2.469 246 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.219 246 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.219 246 G C 0.514 175.415 174.900 0.003 0.000 1.150 246 G CA 0.850 45.938 45.100 -0.020 0.000 0.763 246 G HN 0.504 nan 8.290 nan 0.000 0.561 247 D N -0.171 120.227 120.400 -0.003 0.000 2.378 247 D HA 0.027 4.665 4.640 -0.004 0.000 0.227 247 D C 2.476 178.776 176.300 0.001 0.000 1.012 247 D CA -0.005 53.995 54.000 0.001 0.000 0.905 247 D CB 0.186 40.983 40.800 -0.005 0.000 0.895 247 D HN 0.227 nan 8.370 nan 0.000 0.532 248 V N -0.092 119.823 119.914 0.003 0.000 2.626 248 V HA -0.085 4.033 4.120 -0.004 0.000 0.252 248 V C 1.079 177.170 176.094 -0.005 0.000 1.067 248 V CA 0.750 63.045 62.300 -0.009 0.000 1.081 248 V CB 0.027 31.846 31.823 -0.006 0.000 0.686 248 V HN -0.028 nan 8.190 nan 0.000 0.468 249 V N 1.189 121.130 119.914 0.045 0.000 2.483 249 V HA 0.342 4.460 4.120 -0.004 0.000 0.295 249 V C -0.005 176.136 176.094 0.079 0.000 1.035 249 V CA -0.769 61.586 62.300 0.091 0.000 0.896 249 V CB 1.742 33.679 31.823 0.189 0.000 0.986 249 V HN 0.418 nan 8.190 nan 0.000 0.447 250 N N 3.667 122.429 118.700 0.103 0.000 2.437 250 N HA 0.174 4.912 4.740 -0.004 0.000 0.243 250 N C 0.791 176.390 175.510 0.148 0.000 1.041 250 N CA 0.056 53.171 53.050 0.108 0.000 0.940 250 N CB 1.486 40.032 38.487 0.098 0.000 1.133 250 N HN 0.689 nan 8.380 nan 0.000 0.506 251 Q N 1.890 121.756 119.800 0.111 0.000 2.124 251 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 251 Q C 0.333 176.418 176.000 0.143 0.000 0.977 251 Q CA 1.542 57.415 55.803 0.116 0.000 0.850 251 Q CB 0.259 29.055 28.738 0.096 0.000 0.901 251 Q HN 0.608 nan 8.270 nan 0.000 0.429 252 D N 0.458 120.933 120.400 0.124 0.000 2.144 252 D HA -0.138 4.499 4.640 -0.004 0.000 0.200 252 D C 1.272 177.650 176.300 0.130 0.000 0.978 252 D CA 1.007 55.073 54.000 0.109 0.000 0.833 252 D CB -0.196 40.638 40.800 0.056 0.000 0.961 252 D HN 0.176 nan 8.370 nan 0.000 0.470 253 D N 0.070 120.549 120.400 0.132 0.000 2.097 253 D HA -0.112 4.526 4.640 -0.004 0.000 0.195 253 D C 2.154 178.452 176.300 -0.002 0.000 0.989 253 D CA 0.336 54.430 54.000 0.157 0.000 0.827 253 D CB -0.394 40.577 40.800 0.284 0.000 0.966 253 D HN 0.131 nan 8.370 nan 0.000 0.456 254 L N 0.099 121.249 121.223 -0.122 0.000 2.012 254 L HA -0.217 4.121 4.340 -0.004 0.000 0.210 254 L C 2.351 179.036 176.870 -0.307 0.000 1.073 254 L CA 1.574 56.054 54.840 -0.601 0.000 0.748 254 L CB -0.834 40.963 42.059 -0.437 0.000 0.891 254 L HN 0.065 nan 8.230 nan 0.000 0.431 255 Y N -0.069 120.135 120.300 -0.160 0.000 2.081 255 Y HA -0.384 4.164 4.550 -0.004 0.000 0.280 255 Y C 2.763 178.594 175.900 -0.115 0.000 1.163 255 Y CA 2.350 60.392 58.100 -0.097 0.000 1.135 255 Y CB -0.455 37.989 38.460 -0.027 0.000 0.970 255 Y HN 0.353 nan 8.280 nan 0.000 0.498 256 Q N 0.646 120.470 119.800 0.041 0.000 2.061 256 Q HA -0.198 4.140 4.340 -0.004 0.000 0.204 256 Q C 2.426 178.319 176.000 -0.179 0.000 0.984 256 Q CA 2.280 58.061 55.803 -0.037 0.000 0.846 256 Q CB -0.940 27.835 28.738 0.063 0.000 0.902 256 Q HN 0.612 nan 8.270 nan 0.000 0.421 257 A N -0.191 122.499 122.820 -0.218 0.000 1.908 257 A HA -0.162 4.155 4.320 -0.004 0.000 0.218 257 A C 2.134 179.549 177.584 -0.283 0.000 1.181 257 A CA 1.574 53.458 52.037 -0.256 0.000 0.627 257 A CB -0.777 17.973 19.000 -0.416 0.000 0.818 257 A HN 0.441 nan 8.150 nan 0.000 0.445 258 L N -1.141 119.870 121.223 -0.353 0.000 2.156 258 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 258 L C 3.027 179.711 176.870 -0.309 0.000 1.095 258 L CA 0.879 55.536 54.840 -0.304 0.000 0.770 258 L CB -0.443 41.441 42.059 -0.292 0.000 0.914 258 L HN 0.436 nan 8.230 nan 0.000 0.439 259 A N -0.024 122.533 122.820 -0.438 0.000 1.929 259 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 259 A C 2.479 179.937 177.584 -0.210 0.000 1.176 259 A CA 1.661 53.460 52.037 -0.397 0.000 0.628 259 A CB -0.493 18.152 19.000 -0.592 0.000 0.816 259 A HN 0.476 nan 8.150 nan 0.000 0.444 260 S N -1.972 113.623 115.700 -0.175 0.000 2.496 260 S HA 0.353 4.821 4.470 -0.004 0.000 0.224 260 S C 1.417 175.961 174.600 -0.093 0.000 0.996 260 S CA 1.115 59.252 58.200 -0.105 0.000 0.927 260 S CB -0.241 62.911 63.200 -0.080 0.000 0.774 260 S HN 1.934 nan 8.310 nan 0.000 0.524 261 G N 1.135 109.866 108.800 -0.114 0.000 2.132 261 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.228 261 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.228 261 G C 0.663 175.509 174.900 -0.090 0.000 1.000 261 G CA 0.277 45.321 45.100 -0.094 0.000 0.693 261 G HN 0.351 nan 8.290 nan 0.000 0.515 262 K N -0.033 120.309 120.400 -0.098 0.000 2.283 262 K HA 0.218 4.536 4.320 -0.004 0.000 0.202 262 K C 1.534 178.078 176.600 -0.093 0.000 1.048 262 K CA 1.415 57.653 56.287 -0.082 0.000 0.948 262 K CB -0.185 32.281 32.500 -0.057 0.000 0.742 262 K HN 1.024 nan 8.250 nan 0.000 0.458 263 I N -6.151 114.349 120.570 -0.116 0.000 3.074 263 I HA 0.485 4.653 4.170 -0.004 0.000 0.310 263 I C 0.660 176.708 176.117 -0.116 0.000 1.153 263 I CA -0.809 60.421 61.300 -0.116 0.000 0.993 263 I CB 2.005 39.953 38.000 -0.085 0.000 1.237 263 I HN -0.246 nan 8.210 nan 0.000 0.443 264 A N 3.147 125.892 122.820 -0.126 0.000 1.873 264 A HA 0.631 4.949 4.320 -0.004 0.000 0.215 264 A C 1.133 178.697 177.584 -0.034 0.000 1.186 264 A CA 1.542 53.529 52.037 -0.084 0.000 0.616 264 A CB -0.505 18.411 19.000 -0.141 0.000 0.823 264 A HN 1.491 nan 8.150 nan 0.000 0.442 265 A N -3.341 119.466 122.820 -0.021 0.000 2.544 265 A HA 0.705 5.023 4.320 -0.004 0.000 0.291 265 A C -0.796 176.821 177.584 0.056 0.000 1.055 265 A CA 0.033 52.076 52.037 0.009 0.000 0.651 265 A CB -0.103 18.920 19.000 0.039 0.000 1.296 265 A HN 1.875 nan 8.150 nan 0.000 0.431 266 A N -0.781 122.079 122.820 0.066 0.000 2.587 266 A HA 0.938 5.255 4.320 -0.004 0.000 0.293 266 A C -0.242 177.405 177.584 0.105 0.000 1.087 266 A CA -0.120 52.007 52.037 0.149 0.000 0.692 266 A CB 1.610 20.732 19.000 0.203 0.000 1.291 266 A HN 2.453 nan 8.150 nan 0.000 0.407 267 G N 0.379 109.246 108.800 0.112 0.000 2.723 267 G HA2 0.601 4.559 3.960 -0.004 0.000 0.295 267 G HA3 0.601 4.559 3.960 -0.004 0.000 0.295 267 G C -1.221 173.705 174.900 0.044 0.000 1.464 267 G CA -0.431 44.702 45.100 0.054 0.000 1.012 267 G HN 0.727 nan 8.290 nan 0.000 0.522 268 L N 1.552 122.795 121.223 0.033 0.000 2.341 268 L HA 0.485 4.823 4.340 -0.004 0.000 0.278 268 L C 0.232 177.084 176.870 -0.029 0.000 1.005 268 L CA -0.815 54.033 54.840 0.014 0.000 0.818 268 L CB 2.485 44.568 42.059 0.041 0.000 1.259 268 L HN 0.563 nan 8.230 nan 0.000 0.418 269 D N 1.182 121.541 120.400 -0.068 0.000 2.379 269 D HA 0.119 4.757 4.640 -0.004 0.000 0.208 269 D C -0.180 176.011 176.300 -0.181 0.000 1.065 269 D CA 0.257 54.200 54.000 -0.095 0.000 0.848 269 D CB 0.817 41.559 40.800 -0.096 0.000 0.949 269 D HN 0.280 nan 8.370 nan 0.000 0.509 270 V N -1.523 118.282 119.914 -0.182 0.000 2.876 270 V HA 0.862 4.980 4.120 -0.004 0.000 0.312 270 V C -0.162 175.867 176.094 -0.107 0.000 1.085 270 V CA -0.384 61.772 62.300 -0.240 0.000 0.945 270 V CB 1.351 32.982 31.823 -0.320 0.000 1.017 270 V HN 0.101 nan 8.190 nan 0.000 0.428 271 T N -0.118 114.387 114.554 -0.081 0.000 2.812 271 T HA 0.749 5.097 4.350 -0.004 0.000 0.294 271 T C -0.492 174.178 174.700 -0.050 0.000 1.159 271 T CA -0.660 61.401 62.100 -0.065 0.000 1.008 271 T CB 1.937 70.751 68.868 -0.090 0.000 1.289 271 T HN 0.955 nan 8.240 nan 0.000 0.514 272 S N 2.836 118.502 115.700 -0.058 0.000 2.659 272 S HA 0.633 5.101 4.470 -0.004 0.000 0.312 272 S C -2.482 172.095 174.600 -0.039 0.000 1.114 272 S CA -0.882 57.297 58.200 -0.034 0.000 1.063 272 S CB 1.437 64.629 63.200 -0.013 0.000 0.996 272 S HN 0.779 nan 8.310 nan 0.000 0.478 273 P HA 0.394 nan 4.420 nan 0.000 0.302 273 P C -0.970 176.322 177.300 -0.014 0.000 1.307 273 P CA -0.607 62.486 63.100 -0.012 0.000 0.754 273 P CB 0.821 32.521 31.700 0.001 0.000 1.298 274 E N 0.246 120.447 120.200 0.003 0.000 2.165 274 E HA 0.390 4.738 4.350 -0.004 0.000 0.266 274 E C -1.869 174.742 176.600 0.018 0.000 0.889 274 E CA -1.591 54.819 56.400 0.017 0.000 0.756 274 E CB 0.868 30.596 29.700 0.047 0.000 1.131 274 E HN 0.427 nan 8.360 nan 0.000 0.411 275 P HA 0.252 nan 4.420 nan 0.000 0.281 275 P C -0.845 176.457 177.300 0.004 0.000 1.264 275 P CA -0.827 62.282 63.100 0.015 0.000 0.824 275 P CB 0.846 32.558 31.700 0.020 0.000 1.092 276 L N 2.850 124.066 121.223 -0.012 0.000 2.397 276 L HA 0.339 4.677 4.340 -0.004 0.000 0.271 276 L C -2.149 174.732 176.870 0.018 0.000 1.148 276 L CA -1.668 53.153 54.840 -0.032 0.000 0.825 276 L CB -0.532 41.466 42.059 -0.101 0.000 1.117 276 L HN 0.308 nan 8.230 nan 0.000 0.456 277 P HA 0.107 nan 4.420 nan 0.000 0.268 277 P C 0.555 177.906 177.300 0.085 0.000 1.205 277 P CA -0.027 63.118 63.100 0.075 0.000 0.771 277 P CB 0.426 32.186 31.700 0.101 0.000 0.858 278 T N -1.367 113.221 114.554 0.058 0.000 2.929 278 T HA -0.163 4.184 4.350 -0.004 0.000 0.271 278 T C 1.025 175.761 174.700 0.060 0.000 1.085 278 T CA 1.159 63.291 62.100 0.053 0.000 1.125 278 T CB -0.775 68.115 68.868 0.037 0.000 0.874 278 T HN 0.447 nan 8.240 nan 0.000 0.494 279 N N 0.408 119.141 118.700 0.054 0.000 2.314 279 N HA -0.032 4.706 4.740 -0.004 0.000 0.200 279 N C 0.217 175.737 175.510 0.018 0.000 1.135 279 N CA -0.356 52.711 53.050 0.028 0.000 0.835 279 N CB -0.955 37.534 38.487 0.003 0.000 0.989 279 N HN 0.540 nan 8.380 nan 0.000 0.478 280 H N 1.680 120.743 119.070 -0.011 0.000 2.848 280 H HA 0.089 4.645 4.556 -0.000 0.000 0.341 280 H C -1.438 173.874 175.328 -0.026 0.000 1.060 280 H CA -0.985 55.049 56.048 -0.023 0.000 1.444 280 H CB 1.516 31.273 29.762 -0.008 0.000 1.446 280 H HN -0.051 nan 8.280 nan 0.000 0.583 281 P HA -0.169 nan 4.420 nan 0.000 0.216 281 P C 1.861 179.277 177.300 0.193 0.000 1.150 281 P CA 1.019 63.992 63.100 -0.212 0.000 0.843 281 P CB 0.177 31.456 31.700 -0.702 0.000 0.787 282 L N -1.748 119.740 121.223 0.441 0.000 2.353 282 L HA -0.128 4.210 4.340 -0.004 0.000 0.220 282 L C 2.085 179.085 176.870 0.217 0.000 1.133 282 L CA 0.947 56.012 54.840 0.376 0.000 0.798 282 L CB -0.483 41.751 42.059 0.291 0.000 0.922 282 L HN 0.016 nan 8.230 nan 0.000 0.445 283 L N -1.095 120.246 121.223 0.196 0.000 2.567 283 L HA -0.028 4.310 4.340 -0.004 0.000 0.225 283 L C 2.234 179.161 176.870 0.094 0.000 1.119 283 L CA 0.688 55.597 54.840 0.116 0.000 0.871 283 L CB -0.186 41.933 42.059 0.102 0.000 1.036 283 L HN 0.317 nan 8.230 nan 0.000 0.459 284 T N -2.587 112.037 114.554 0.117 0.000 3.129 284 T HA 0.167 4.515 4.350 -0.004 0.000 0.251 284 T C 0.564 175.314 174.700 0.083 0.000 1.117 284 T CA 0.017 62.174 62.100 0.095 0.000 1.034 284 T CB -0.213 68.716 68.868 0.102 0.000 0.968 284 T HN 0.037 nan 8.240 nan 0.000 0.526 285 L N 2.077 123.347 121.223 0.078 0.000 2.287 285 L HA 0.464 4.802 4.340 -0.004 0.000 0.287 285 L C 1.238 178.113 176.870 0.008 0.000 1.022 285 L CA -1.000 53.855 54.840 0.025 0.000 0.814 285 L CB 1.813 43.864 42.059 -0.014 0.000 1.217 285 L HN 0.182 nan 8.230 nan 0.000 0.420 286 K N 0.865 121.262 120.400 -0.006 0.000 2.486 286 K HA -0.040 4.278 4.320 -0.004 0.000 0.194 286 K C 0.651 177.239 176.600 -0.019 0.000 1.033 286 K CA 0.583 56.864 56.287 -0.009 0.000 1.004 286 K CB -0.084 32.410 32.500 -0.010 0.000 0.798 286 K HN 0.602 nan 8.250 nan 0.000 0.495 287 N N 0.634 119.318 118.700 -0.026 0.000 2.273 287 N HA 0.026 4.764 4.740 -0.004 0.000 0.231 287 N C -1.076 174.423 175.510 -0.017 0.000 1.134 287 N CA -0.501 52.534 53.050 -0.025 0.000 0.856 287 N CB 0.003 38.469 38.487 -0.035 0.000 1.068 287 N HN 0.102 nan 8.380 nan 0.000 0.510 288 C N 0.951 120.246 119.300 -0.007 0.000 2.369 288 C HA 0.616 5.074 4.460 -0.004 0.000 0.322 288 C C -0.485 174.515 174.990 0.016 0.000 1.258 288 C CA -0.400 58.623 59.018 0.009 0.000 1.487 288 C CB 0.537 28.287 27.740 0.017 0.000 2.165 288 C HN 0.180 nan 8.230 nan 0.000 0.483 289 V N 7.803 127.729 119.914 0.020 0.000 2.384 289 V HA 0.491 4.609 4.120 -0.004 0.000 0.287 289 V C -0.078 176.024 176.094 0.013 0.000 1.020 289 V CA -0.209 62.099 62.300 0.013 0.000 0.850 289 V CB 1.327 33.154 31.823 0.006 0.000 0.987 289 V HN 0.704 nan 8.190 nan 0.000 0.436 290 I N 6.349 126.924 120.570 0.009 0.000 2.389 290 I HA 0.472 4.640 4.170 -0.004 0.000 0.288 290 I C -0.518 175.598 176.117 -0.001 0.000 0.999 290 I CA -0.411 60.891 61.300 0.002 0.000 1.129 290 I CB 1.688 39.687 38.000 -0.001 0.000 1.288 290 I HN 0.344 nan 8.210 nan 0.000 0.444 291 L N 7.508 128.728 121.223 -0.006 0.000 2.334 291 L HA 0.507 4.845 4.340 -0.004 0.000 0.272 291 L C -2.033 174.842 176.870 0.009 0.000 1.020 291 L CA -1.611 53.229 54.840 0.000 0.000 0.812 291 L CB 1.809 43.866 42.059 -0.004 0.000 1.264 291 L HN 0.380 nan 8.230 nan 0.000 0.439 292 P HA 0.071 nan 4.420 nan 0.000 0.211 292 P C -0.095 177.275 177.300 0.116 0.000 1.833 292 P CA -0.032 63.098 63.100 0.050 0.000 0.938 292 P CB -0.365 31.355 31.700 0.034 0.000 1.808 293 H N 1.119 120.174 119.070 -0.024 0.000 2.882 293 H HA -0.120 4.434 4.556 -0.004 0.000 0.314 293 H C 0.427 175.735 175.328 -0.033 0.000 1.270 293 H CA -0.128 55.903 56.048 -0.028 0.000 1.165 293 H CB -1.104 28.640 29.762 -0.030 0.000 1.436 293 H HN 0.386 nan 8.280 nan 0.000 0.431 294 I N -2.980 117.664 120.570 0.122 0.000 3.855 294 I HA 0.319 4.487 4.170 -0.004 0.000 0.327 294 I C 2.049 178.189 176.117 0.039 0.000 1.359 294 I CA 0.215 61.544 61.300 0.048 0.000 1.142 294 I CB 0.192 38.198 38.000 0.010 0.000 1.041 294 I HN 0.318 nan 8.210 nan 0.000 0.403 295 G N 2.623 111.473 108.800 0.084 0.000 2.732 295 G HA2 -0.409 3.549 3.960 -0.004 0.000 0.222 295 G HA3 -0.409 3.549 3.960 -0.004 0.000 0.222 295 G C 1.483 176.390 174.900 0.012 0.000 1.203 295 G CA 1.611 46.738 45.100 0.045 0.000 0.780 295 G HN 0.650 nan 8.290 nan 0.000 0.621 296 S N -0.127 115.578 115.700 0.009 0.000 2.614 296 S HA 0.619 5.087 4.470 -0.004 0.000 0.230 296 S C 0.966 175.541 174.600 -0.043 0.000 0.952 296 S CA 0.469 58.657 58.200 -0.020 0.000 0.949 296 S CB 0.657 63.842 63.200 -0.025 0.000 0.786 296 S HN 0.764 nan 8.310 nan 0.000 0.478 297 A N 2.542 125.333 122.820 -0.048 0.000 3.056 297 A HA 0.520 4.837 4.320 -0.004 0.000 0.274 297 A C 0.718 178.234 177.584 -0.112 0.000 1.661 297 A CA -0.339 51.647 52.037 -0.085 0.000 1.363 297 A CB -1.005 17.949 19.000 -0.077 0.000 1.139 297 A HN 0.574 nan 8.150 nan 0.000 0.598 298 T N -2.816 111.673 114.554 -0.107 0.000 2.908 298 T HA 0.455 4.803 4.350 -0.004 0.000 0.290 298 T C 0.860 175.477 174.700 -0.138 0.000 1.034 298 T CA -0.592 61.436 62.100 -0.121 0.000 1.010 298 T CB 0.811 69.660 68.868 -0.032 0.000 1.068 298 T HN 0.459 nan 8.240 nan 0.000 0.481 299 H N 0.892 119.958 119.070 -0.007 0.000 2.319 299 H HA -0.083 4.471 4.556 -0.003 0.000 0.299 299 H C 2.347 177.670 175.328 -0.010 0.000 1.092 299 H CA 2.113 58.157 56.048 -0.008 0.000 1.302 299 H CB -0.019 29.739 29.762 -0.007 0.000 1.373 299 H HN 0.547 nan 8.280 nan 0.000 0.497 300 R N 0.826 121.394 120.500 0.113 0.000 2.083 300 R HA -0.105 4.233 4.340 -0.004 0.000 0.237 300 R C 2.414 178.728 176.300 0.023 0.000 1.137 300 R CA 2.139 58.273 56.100 0.056 0.000 0.951 300 R CB -0.765 29.559 30.300 0.040 0.000 0.851 300 R HN 0.193 nan 8.270 nan 0.000 0.434 301 T N 1.137 115.694 114.554 0.006 0.000 2.674 301 T HA -0.078 4.270 4.350 -0.004 0.000 0.265 301 T C 1.802 176.492 174.700 -0.017 0.000 1.039 301 T CA 1.321 63.414 62.100 -0.012 0.000 1.150 301 T CB -0.171 68.683 68.868 -0.022 0.000 0.864 301 T HN 0.176 nan 8.240 nan 0.000 0.427 302 R N 1.542 122.027 120.500 -0.025 0.000 2.091 302 R HA -0.017 4.321 4.340 -0.004 0.000 0.238 302 R C 2.228 178.523 176.300 -0.008 0.000 1.136 302 R CA 1.100 57.185 56.100 -0.026 0.000 0.959 302 R CB -1.032 29.242 30.300 -0.044 0.000 0.856 302 R HN 0.421 nan 8.270 nan 0.000 0.437 303 N N 0.160 118.867 118.700 0.011 0.000 2.104 303 N HA -0.093 4.645 4.740 -0.004 0.000 0.190 303 N C 0.701 176.213 175.510 0.004 0.000 1.024 303 N CA 1.035 54.094 53.050 0.015 0.000 0.853 303 N CB -0.539 37.967 38.487 0.030 0.000 1.008 303 N HN 0.188 nan 8.380 nan 0.000 0.424 307 L N 2.829 124.051 121.223 -0.002 0.000 2.042 307 L HA 0.117 4.455 4.340 -0.004 0.000 0.210 307 L C 2.080 178.950 176.870 -0.000 0.000 1.076 307 L CA 2.215 57.054 54.840 -0.001 0.000 0.749 307 L CB -0.684 41.373 42.059 -0.002 0.000 0.893 307 L HN 0.593 nan 8.230 nan 0.000 0.432 308 L N -0.501 120.719 121.223 -0.005 0.000 2.027 308 L HA -0.062 4.276 4.340 -0.004 0.000 0.206 308 L C 2.525 179.399 176.870 0.007 0.000 1.074 308 L CA 2.039 56.876 54.840 -0.005 0.000 0.745 308 L CB -1.097 40.949 42.059 -0.021 0.000 0.898 308 L HN 0.260 nan 8.230 nan 0.000 0.433 309 A N -0.466 122.360 122.820 0.010 0.000 1.908 309 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 309 A C 2.441 180.040 177.584 0.024 0.000 1.181 309 A CA 2.070 54.122 52.037 0.024 0.000 0.627 309 A CB -1.199 17.816 19.000 0.025 0.000 0.818 309 A HN 0.589 nan 8.150 nan 0.000 0.445 310 A N 0.115 122.944 122.820 0.015 0.000 1.873 310 A HA -0.181 4.137 4.320 -0.004 0.000 0.215 310 A C 1.945 179.539 177.584 0.017 0.000 1.186 310 A CA 1.709 53.755 52.037 0.014 0.000 0.616 310 A CB -0.617 18.388 19.000 0.008 0.000 0.823 310 A HN 0.541 nan 8.150 nan 0.000 0.442 311 N N 0.629 119.337 118.700 0.014 0.000 2.166 311 N HA -0.130 4.608 4.740 -0.004 0.000 0.186 311 N C 1.388 176.911 175.510 0.021 0.000 1.019 311 N CA 1.254 54.312 53.050 0.014 0.000 0.856 311 N CB -0.562 37.931 38.487 0.009 0.000 0.993 311 N HN 0.435 nan 8.380 nan 0.000 0.426 312 N N 1.017 119.733 118.700 0.027 0.000 2.104 312 N HA -0.109 4.629 4.740 -0.004 0.000 0.190 312 N C 1.749 177.283 175.510 0.039 0.000 1.024 312 N CA 0.458 53.531 53.050 0.038 0.000 0.853 312 N CB -0.471 38.047 38.487 0.052 0.000 1.008 312 N HN 0.156 nan 8.380 nan 0.000 0.424 313 L N 1.049 122.294 121.223 0.038 0.000 2.005 313 L HA -0.015 4.323 4.340 -0.004 0.000 0.207 313 L C 2.132 179.023 176.870 0.035 0.000 1.072 313 L CA 1.256 56.121 54.840 0.040 0.000 0.744 313 L CB -0.679 41.404 42.059 0.040 0.000 0.895 313 L HN 0.141 nan 8.230 nan 0.000 0.433 314 L N -0.992 120.246 121.223 0.027 0.000 2.012 314 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 314 L C 2.628 179.509 176.870 0.019 0.000 1.073 314 L CA 1.338 56.190 54.840 0.020 0.000 0.748 314 L CB -0.916 41.152 42.059 0.014 0.000 0.891 314 L HN 0.381 nan 8.230 nan 0.000 0.431 315 A N 0.228 123.060 122.820 0.020 0.000 1.902 315 A HA -0.127 4.190 4.320 -0.004 0.000 0.217 315 A C 2.390 179.988 177.584 0.022 0.000 1.181 315 A CA 1.702 53.751 52.037 0.019 0.000 0.623 315 A CB -1.219 17.793 19.000 0.021 0.000 0.818 315 A HN 0.459 nan 8.150 nan 0.000 0.443 316 G N -0.044 108.774 108.800 0.029 0.000 2.459 316 G HA2 -0.175 3.783 3.960 -0.004 0.000 0.217 316 G HA3 -0.175 3.783 3.960 -0.004 0.000 0.217 316 G C 1.343 176.263 174.900 0.034 0.000 1.183 316 G CA 1.157 46.277 45.100 0.033 0.000 0.776 316 G HN 0.327 nan 8.290 nan 0.000 0.552 317 L N 0.446 121.690 121.223 0.035 0.000 2.079 317 L HA -0.002 4.335 4.340 -0.004 0.000 0.210 317 L C 2.703 179.581 176.870 0.013 0.000 1.081 317 L CA 1.380 56.239 54.840 0.031 0.000 0.752 317 L CB -0.891 41.180 42.059 0.021 0.000 0.896 317 L HN 0.247 nan 8.230 nan 0.000 0.433 318 R N -0.917 119.589 120.500 0.010 0.000 2.334 318 R HA 0.193 4.531 4.340 -0.004 0.000 0.220 318 R C 1.094 177.398 176.300 0.008 0.000 0.917 318 R CA 0.548 56.650 56.100 0.004 0.000 1.073 318 R CB -0.021 30.281 30.300 0.002 0.000 1.056 318 R HN 0.426 nan 8.270 nan 0.000 0.506 319 G N 1.736 110.544 108.800 0.014 0.000 2.225 319 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.267 319 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.267 319 G C -0.246 174.662 174.900 0.012 0.000 1.024 319 G CA 0.389 45.497 45.100 0.014 0.000 0.784 319 G HN 0.409 nan 8.290 nan 0.000 0.507 320 E N 0.407 120.615 120.200 0.013 0.000 2.232 320 E HA 0.527 4.875 4.350 -0.004 0.000 0.265 320 E C -1.580 175.029 176.600 0.015 0.000 1.001 320 E CA -1.777 54.630 56.400 0.012 0.000 0.870 320 E CB 1.126 30.833 29.700 0.011 0.000 1.175 320 E HN 0.209 nan 8.360 nan 0.000 0.407 324 S N 0.563 116.289 115.700 0.044 0.000 2.386 324 S HA 0.298 4.766 4.470 -0.004 0.000 0.152 324 S C -1.088 173.613 174.600 0.168 0.000 1.511 324 S CA -0.431 57.811 58.200 0.071 0.000 1.246 324 S CB 0.186 63.384 63.200 -0.003 0.000 1.338 324 S HN 0.189 nan 8.310 nan 0.000 0.409 325 E N 2.931 123.225 120.200 0.156 0.000 2.231 325 E HA 0.533 4.881 4.350 -0.004 0.000 0.277 325 E C -0.503 176.177 176.600 0.133 0.000 0.999 325 E CA -0.629 55.854 56.400 0.138 0.000 0.827 325 E CB 0.924 30.665 29.700 0.068 0.000 1.101 325 E HN 0.513 nan 8.360 nan 0.000 0.393 326 L N 0.000 121.225 121.223 0.003 0.000 2.949 326 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 326 L CA 0.000 54.707 54.840 -0.221 0.000 0.813 326 L CB 0.000 41.739 42.059 -0.534 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502