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 1xx5_1_B DATA FIRST_RESID 6 DATA SEQUENCE SESTRRKKKQ KEIVDLHNSL RRRVSPTASN MLKMEWYPEA ASNAERWANT DATA SEQUENCE cSLNHSPDNL RVLEGIQcGE SIYMSSNART WTEIIHLWHD EYKNFVYGVG DATA SEQUENCE ANPPGSVTGH YTQIVWYQTY RAGcAVSYcP SSAWSYFYVc QYcPSGNFQG DATA SEQUENCE KTATPYKLGP PcGDcPSAcD NGLcTNPcTI YNKLTNcDSL LKQSScQDDW DATA SEQUENCE IKSNcPAScF cRNKII 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.650 174.600 0.084 0.000 1.055 6 S CA 0.000 58.221 58.200 0.036 0.000 1.107 6 S CB 0.000 63.205 63.200 0.008 0.000 0.593 7 E N 2.601 122.875 120.200 0.123 0.000 2.444 7 E HA 0.344 4.694 4.350 -0.000 0.000 0.191 7 E C 0.152 176.980 176.600 0.380 0.000 1.041 7 E CA 0.093 56.657 56.400 0.274 0.000 0.883 7 E CB 0.769 30.589 29.700 0.200 0.000 1.024 7 E HN 0.521 nan 8.360 nan 0.000 0.470 8 S N 1.633 117.460 115.700 0.212 0.000 2.596 8 S HA -0.040 4.430 4.470 -0.000 0.000 0.298 8 S C 1.481 176.172 174.600 0.152 0.000 1.255 8 S CA 0.350 58.661 58.200 0.185 0.000 1.083 8 S CB 0.330 63.591 63.200 0.102 0.000 0.837 8 S HN 0.353 nan 8.310 nan 0.000 0.499 9 T N 3.719 118.380 114.554 0.178 0.000 3.155 9 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 9 T C 1.507 176.178 174.700 -0.048 0.000 1.160 9 T CA 0.118 62.230 62.100 0.021 0.000 1.075 9 T CB -0.138 68.819 68.868 0.148 0.000 0.921 9 T HN 0.527 nan 8.240 nan 0.000 0.533 10 R N 0.997 121.502 120.500 0.009 0.000 2.153 10 R HA 0.205 4.545 4.340 -0.000 0.000 0.218 10 R C 1.020 177.275 176.300 -0.075 0.000 1.072 10 R CA 0.304 56.398 56.100 -0.010 0.000 0.990 10 R CB -0.319 29.996 30.300 0.025 0.000 0.889 10 R HN 0.430 nan 8.270 nan 0.000 0.452 11 R N 2.769 123.222 120.500 -0.078 0.000 2.370 11 R HA 0.023 4.363 4.340 -0.000 0.000 0.309 11 R C 1.178 177.364 176.300 -0.190 0.000 1.059 11 R CA -0.098 55.944 56.100 -0.096 0.000 0.981 11 R CB 0.650 30.919 30.300 -0.052 0.000 0.972 11 R HN 0.055 nan 8.270 nan 0.000 0.437 12 K N 3.485 123.773 120.400 -0.187 0.000 2.360 12 K HA -0.209 4.111 4.320 -0.000 0.000 0.201 12 K C 1.402 177.867 176.600 -0.224 0.000 1.046 12 K CA 1.182 57.319 56.287 -0.250 0.000 0.940 12 K CB -0.029 32.370 32.500 -0.168 0.000 0.748 12 K HN 0.459 nan 8.250 nan 0.000 0.465 13 K N 1.488 121.797 120.400 -0.151 0.000 2.025 13 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 13 K C 1.841 178.366 176.600 -0.126 0.000 1.049 13 K CA 0.979 57.202 56.287 -0.107 0.000 0.933 13 K CB 0.148 32.614 32.500 -0.058 0.000 0.714 13 K HN -0.111 nan 8.250 nan 0.000 0.438 14 K N 1.101 121.416 120.400 -0.142 0.000 2.097 14 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 14 K C 2.166 178.565 176.600 -0.335 0.000 1.050 14 K CA 1.394 57.592 56.287 -0.149 0.000 0.938 14 K CB -0.266 32.189 32.500 -0.075 0.000 0.718 14 K HN 0.393 nan 8.250 nan 0.000 0.442 15 Q N 0.530 120.001 119.800 -0.548 0.000 2.135 15 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 15 Q C 2.062 177.799 176.000 -0.439 0.000 0.981 15 Q CA 1.488 56.733 55.803 -0.929 0.000 0.856 15 Q CB -0.169 27.739 28.738 -1.383 0.000 0.902 15 Q HN 0.079 nan 8.270 nan 0.000 0.425 16 K N 1.411 121.644 120.400 -0.279 0.000 2.025 16 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 16 K C 1.821 178.385 176.600 -0.061 0.000 1.049 16 K CA 1.515 57.725 56.287 -0.129 0.000 0.933 16 K CB -0.121 32.319 32.500 -0.099 0.000 0.714 16 K HN 0.202 nan 8.250 nan 0.000 0.438 17 E N 0.217 120.380 120.200 -0.061 0.000 2.038 17 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 17 E C 1.987 178.611 176.600 0.039 0.000 1.000 17 E CA 1.828 58.229 56.400 0.003 0.000 0.803 17 E CB -0.186 29.531 29.700 0.029 0.000 0.750 17 E HN 0.373 nan 8.360 nan 0.000 0.448 18 I N 0.525 121.095 120.570 0.000 0.000 2.127 18 I HA -0.289 3.880 4.170 -0.000 0.000 0.241 18 I C 2.514 178.774 176.117 0.238 0.000 1.075 18 I CA 1.015 62.377 61.300 0.104 0.000 1.334 18 I CB -0.278 37.696 38.000 -0.044 0.000 1.040 18 I HN 0.089 nan 8.210 nan 0.000 0.405 19 V N 0.628 120.627 119.914 0.141 0.000 2.358 19 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 19 V C 2.012 178.200 176.094 0.156 0.000 1.047 19 V CA 1.937 64.330 62.300 0.155 0.000 1.035 19 V CB -0.670 31.237 31.823 0.140 0.000 0.658 19 V HN 0.387 nan 8.190 nan 0.000 0.452 20 D N -0.220 120.241 120.400 0.103 0.000 2.144 20 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 20 D C 1.898 178.251 176.300 0.088 0.000 0.978 20 D CA 0.922 54.971 54.000 0.081 0.000 0.833 20 D CB -0.245 40.583 40.800 0.047 0.000 0.961 20 D HN 0.321 nan 8.370 nan 0.000 0.470 21 L N 0.307 121.588 121.223 0.097 0.000 2.056 21 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 21 L C 1.874 178.760 176.870 0.026 0.000 1.078 21 L CA 1.907 56.767 54.840 0.032 0.000 0.749 21 L CB -0.730 41.323 42.059 -0.010 0.000 0.901 21 L HN 0.035 nan 8.230 nan 0.000 0.433 22 H N -0.380 118.728 119.070 0.063 0.000 2.321 22 H HA -0.083 4.472 4.556 -0.000 0.000 0.300 22 H C 2.113 177.486 175.328 0.075 0.000 1.087 22 H CA 1.893 58.002 56.048 0.102 0.000 1.319 22 H CB -0.143 29.718 29.762 0.166 0.000 1.379 22 H HN 0.375 nan 8.280 nan 0.000 0.501 23 N N -0.391 118.425 118.700 0.193 0.000 2.188 23 N HA -0.142 4.597 4.740 -0.000 0.000 0.184 23 N C 2.083 177.631 175.510 0.064 0.000 1.018 23 N CA 1.142 54.263 53.050 0.118 0.000 0.858 23 N CB -0.343 38.204 38.487 0.099 0.000 0.989 23 N HN 0.246 nan 8.380 nan 0.000 0.426 24 S N 0.957 116.684 115.700 0.044 0.000 2.356 24 S HA 0.005 4.474 4.470 -0.000 0.000 0.223 24 S C 2.035 176.630 174.600 -0.008 0.000 1.032 24 S CA 0.688 58.896 58.200 0.014 0.000 1.005 24 S CB -0.181 63.024 63.200 0.007 0.000 0.867 24 S HN 0.216 nan 8.310 nan 0.000 0.449 25 L N 0.561 121.761 121.223 -0.038 0.000 2.093 25 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 25 L C 2.859 179.752 176.870 0.039 0.000 1.085 25 L CA 1.234 56.035 54.840 -0.065 0.000 0.755 25 L CB -0.467 41.478 42.059 -0.190 0.000 0.904 25 L HN 0.242 nan 8.230 nan 0.000 0.435 26 R N -0.188 120.341 120.500 0.047 0.000 2.189 26 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 26 R C 2.286 178.574 176.300 -0.020 0.000 1.092 26 R CA 0.843 56.962 56.100 0.032 0.000 0.989 26 R CB -0.121 30.217 30.300 0.063 0.000 0.876 26 R HN 0.353 nan 8.270 nan 0.000 0.457 27 R N -0.060 120.436 120.500 -0.007 0.000 2.210 27 R HA 0.076 4.415 4.340 -0.000 0.000 0.203 27 R C 1.067 177.349 176.300 -0.030 0.000 1.010 27 R CA 0.571 56.656 56.100 -0.025 0.000 1.008 27 R CB 0.258 30.553 30.300 -0.008 0.000 0.923 27 R HN 0.069 nan 8.270 nan 0.000 0.469 28 R N 1.204 121.698 120.500 -0.010 0.000 2.609 28 R HA 0.130 4.470 4.340 -0.000 0.000 0.326 28 R C 0.048 176.358 176.300 0.017 0.000 1.090 28 R CA -0.201 55.898 56.100 -0.003 0.000 1.072 28 R CB 0.712 31.012 30.300 0.000 0.000 1.330 28 R HN -0.021 nan 8.270 nan 0.000 0.572 29 V N -1.702 118.217 119.914 0.008 0.000 3.003 29 V HA 0.372 4.492 4.120 -0.000 0.000 0.305 29 V C 0.286 176.413 176.094 0.055 0.000 1.078 29 V CA -0.468 61.875 62.300 0.071 0.000 1.083 29 V CB 1.749 33.575 31.823 0.004 0.000 1.039 29 V HN -0.013 nan 8.190 nan 0.000 0.481 30 S N 3.672 119.461 115.700 0.148 0.000 2.672 30 S HA 0.616 5.086 4.470 -0.000 0.000 0.291 30 S C -2.245 172.481 174.600 0.210 0.000 1.145 30 S CA -0.671 57.600 58.200 0.119 0.000 1.013 30 S CB 1.593 64.838 63.200 0.075 0.000 1.017 30 S HN 1.010 nan 8.310 nan 0.000 0.487 31 P HA 0.192 nan 4.420 nan 0.000 0.273 31 P C -0.450 176.854 177.300 0.008 0.000 1.250 31 P CA -0.304 62.799 63.100 0.004 0.000 0.793 31 P CB 0.184 31.798 31.700 -0.143 0.000 1.011 32 T N 0.378 114.900 114.554 -0.053 0.000 2.919 32 T HA 0.416 4.765 4.350 -0.000 0.000 0.302 32 T C 0.322 174.926 174.700 -0.160 0.000 1.031 32 T CA 0.005 62.040 62.100 -0.108 0.000 1.127 32 T CB 0.370 69.192 68.868 -0.076 0.000 0.952 32 T HN 0.587 nan 8.240 nan 0.000 0.540 33 A N 1.769 124.411 122.820 -0.297 0.000 2.312 33 A HA 0.600 4.920 4.320 -0.000 0.000 0.328 33 A C 1.052 178.547 177.584 -0.149 0.000 1.158 33 A CA -0.600 51.255 52.037 -0.304 0.000 0.821 33 A CB 0.784 19.402 19.000 -0.637 0.000 1.170 33 A HN 0.868 nan 8.150 nan 0.000 0.490 34 S N 0.058 115.706 115.700 -0.087 0.000 2.540 34 S HA 0.031 4.501 4.470 -0.000 0.000 0.222 34 S C 0.435 175.007 174.600 -0.047 0.000 1.008 34 S CA 0.315 58.478 58.200 -0.061 0.000 0.939 34 S CB -0.080 63.092 63.200 -0.048 0.000 0.865 34 S HN 0.866 nan 8.310 nan 0.000 0.499 35 N N 0.637 119.311 118.700 -0.044 0.000 2.451 35 N HA 0.271 5.011 4.740 -0.000 0.000 0.271 35 N C -0.499 175.055 175.510 0.074 0.000 1.410 35 N CA -0.438 52.610 53.050 -0.003 0.000 0.884 35 N CB -0.023 38.430 38.487 -0.057 0.000 1.332 35 N HN 0.314 nan 8.380 nan 0.000 0.498 36 M N 1.753 121.365 119.600 0.020 0.000 2.264 36 M HA 0.331 4.811 4.480 -0.000 0.000 0.340 36 M C -0.786 175.550 176.300 0.060 0.000 1.420 36 M CA -0.368 54.956 55.300 0.039 0.000 1.254 36 M CB 0.061 32.617 32.600 -0.075 0.000 1.575 36 M HN 0.118 nan 8.290 nan 0.000 0.452 37 L N 4.271 125.558 121.223 0.106 0.000 2.461 37 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 37 L C 0.575 177.506 176.870 0.102 0.000 1.197 37 L CA -0.012 54.883 54.840 0.093 0.000 0.836 37 L CB 0.333 42.463 42.059 0.118 0.000 1.105 37 L HN 0.614 nan 8.230 nan 0.000 0.477 38 K N 3.182 123.634 120.400 0.086 0.000 2.270 38 K HA 0.357 4.677 4.320 -0.000 0.000 0.276 38 K C -0.496 176.188 176.600 0.141 0.000 1.023 38 K CA -0.424 55.920 56.287 0.095 0.000 0.955 38 K CB 0.784 33.325 32.500 0.067 0.000 0.975 38 K HN 0.498 nan 8.250 nan 0.000 0.471 39 M N 3.048 122.732 119.600 0.139 0.000 2.359 39 M HA 0.196 4.676 4.480 -0.000 0.000 0.322 39 M C -0.209 176.165 176.300 0.122 0.000 1.166 39 M CA -0.241 55.141 55.300 0.136 0.000 1.067 39 M CB 1.582 34.250 32.600 0.114 0.000 1.523 39 M HN 0.685 nan 8.290 nan 0.000 0.467 40 E N 0.797 121.060 120.200 0.105 0.000 2.393 40 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 40 E C -1.637 175.042 176.600 0.131 0.000 0.918 40 E CA -0.966 55.511 56.400 0.129 0.000 0.773 40 E CB 1.607 31.388 29.700 0.135 0.000 1.275 40 E HN 0.746 nan 8.360 nan 0.000 0.451 41 W N 2.817 124.111 121.300 -0.009 0.000 2.216 41 W HA 0.159 4.820 4.660 0.002 0.000 0.326 41 W C -1.435 175.125 176.519 0.068 0.000 1.319 41 W CA -0.228 57.106 57.345 -0.019 0.000 1.213 41 W CB 0.936 30.376 29.460 -0.034 0.000 1.171 41 W HN 0.579 nan 8.180 nan 0.000 0.557 42 Y N 9.391 129.268 120.300 -0.705 0.000 2.555 42 Y HA 0.278 4.828 4.550 -0.001 0.000 0.326 42 Y C -1.804 173.757 175.900 -0.566 0.000 0.984 42 Y CA -3.450 54.362 58.100 -0.481 0.000 1.298 42 Y CB 0.616 38.819 38.460 -0.430 0.000 1.094 42 Y HN 0.216 nan 8.280 nan 0.000 0.500 43 P HA -0.251 nan 4.420 nan 0.000 0.217 43 P C 1.345 178.421 177.300 -0.372 0.000 1.158 43 P CA 1.992 64.995 63.100 -0.162 0.000 0.887 43 P CB 0.448 32.167 31.700 0.031 0.000 0.792 44 E N -1.118 118.689 120.200 -0.655 0.000 2.110 44 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 44 E C 2.008 178.191 176.600 -0.693 0.000 0.988 44 E CA 1.207 57.199 56.400 -0.680 0.000 0.804 44 E CB -0.377 28.842 29.700 -0.801 0.000 0.745 44 E HN 0.151 nan 8.360 nan 0.000 0.458 45 A N 1.220 123.467 122.820 -0.955 0.000 1.897 45 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 45 A C 2.362 179.678 177.584 -0.447 0.000 1.181 45 A CA 1.484 53.168 52.037 -0.589 0.000 0.620 45 A CB -0.440 18.265 19.000 -0.492 0.000 0.821 45 A HN 0.289 nan 8.150 nan 0.000 0.443 46 A N -0.348 122.161 122.820 -0.519 0.000 1.908 46 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 46 A C 2.424 179.935 177.584 -0.122 0.000 1.181 46 A CA 2.148 53.999 52.037 -0.311 0.000 0.627 46 A CB -0.809 18.089 19.000 -0.171 0.000 0.818 46 A HN 0.452 nan 8.150 nan 0.000 0.445 47 S N -0.219 115.398 115.700 -0.139 0.000 2.383 47 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 47 S C 1.939 176.505 174.600 -0.057 0.000 1.026 47 S CA 0.993 59.151 58.200 -0.069 0.000 0.981 47 S CB -0.441 62.710 63.200 -0.081 0.000 0.818 47 S HN 0.740 nan 8.310 nan 0.000 0.472 48 N N 1.112 119.746 118.700 -0.110 0.000 2.331 48 N HA -0.012 4.728 4.740 -0.000 0.000 0.180 48 N C 1.718 177.232 175.510 0.007 0.000 1.019 48 N CA 0.925 53.939 53.050 -0.060 0.000 0.881 48 N CB -0.088 38.329 38.487 -0.117 0.000 0.972 48 N HN 0.396 nan 8.380 nan 0.000 0.435 49 A N 0.873 123.675 122.820 -0.029 0.000 1.930 49 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 49 A C 2.007 179.642 177.584 0.086 0.000 1.176 49 A CA 0.923 52.981 52.037 0.036 0.000 0.632 49 A CB -0.408 18.576 19.000 -0.026 0.000 0.819 49 A HN 0.431 nan 8.150 nan 0.000 0.445 50 E N -0.147 120.089 120.200 0.059 0.000 2.072 50 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 50 E C 2.258 178.901 176.600 0.072 0.000 0.985 50 E CA 1.090 57.532 56.400 0.070 0.000 0.801 50 E CB -0.146 29.593 29.700 0.065 0.000 0.750 50 E HN 0.581 nan 8.360 nan 0.000 0.452 51 R N 0.009 120.560 120.500 0.084 0.000 2.096 51 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 51 R C 2.269 178.660 176.300 0.152 0.000 1.127 51 R CA 1.552 57.712 56.100 0.098 0.000 0.968 51 R CB -0.445 29.914 30.300 0.099 0.000 0.861 51 R HN 0.453 nan 8.270 nan 0.000 0.440 52 W N 0.756 122.058 121.300 0.003 0.000 2.418 52 W HA -0.082 4.578 4.660 -0.001 0.000 0.292 52 W C 1.693 178.252 176.519 0.067 0.000 1.213 52 W CA 1.162 58.527 57.345 0.034 0.000 1.283 52 W CB -0.065 29.401 29.460 0.009 0.000 1.119 52 W HN 0.253 nan 8.180 nan 0.000 0.542 53 A N 0.988 123.787 122.820 -0.036 0.000 1.933 53 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 53 A C 1.549 179.149 177.584 0.027 0.000 1.175 53 A CA 1.624 53.569 52.037 -0.153 0.000 0.628 53 A CB -1.067 17.854 19.000 -0.131 0.000 0.814 53 A HN 0.299 nan 8.150 nan 0.000 0.444 54 N N 0.127 118.823 118.700 -0.007 0.000 2.571 54 N HA -0.083 4.656 4.740 -0.000 0.000 0.189 54 N C 1.535 177.002 175.510 -0.072 0.000 1.154 54 N CA 1.477 54.520 53.050 -0.012 0.000 0.907 54 N CB -0.342 38.147 38.487 0.003 0.000 0.977 54 N HN 0.755 nan 8.380 nan 0.000 0.449 55 T N -3.393 111.060 114.554 -0.168 0.000 3.043 55 T HA -0.012 4.338 4.350 -0.000 0.000 0.263 55 T C 1.271 175.829 174.700 -0.236 0.000 1.094 55 T CA 0.223 62.166 62.100 -0.262 0.000 1.127 55 T CB -0.401 68.133 68.868 -0.558 0.000 0.905 55 T HN 0.240 nan 8.240 nan 0.000 0.490 56 c N 2.324 120.828 118.600 -0.161 0.000 4.397 56 c HA -0.188 4.382 4.570 -0.000 0.000 0.291 56 c C 2.274 176.105 174.090 -0.431 0.000 1.408 56 c CA 0.567 56.753 56.329 -0.239 0.000 1.971 56 c CB -3.282 39.115 42.510 -0.188 0.000 1.258 56 c HN 0.887 nan 8.230 nan 0.000 0.795 57 S N -0.083 115.319 115.700 -0.497 0.000 2.423 57 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 57 S C 1.098 175.393 174.600 -0.508 0.000 1.014 57 S CA 1.280 59.225 58.200 -0.426 0.000 0.965 57 S CB -0.321 62.636 63.200 -0.406 0.000 0.785 57 S HN 1.141 nan 8.310 nan 0.000 0.495 58 L N 0.144 120.708 121.223 -1.099 0.000 4.232 58 L HA -0.182 4.158 4.340 -0.000 0.000 0.415 58 L C -0.292 176.346 176.870 -0.386 0.000 1.168 58 L CA 0.305 54.501 54.840 -1.074 0.000 0.966 58 L CB -2.469 39.181 42.059 -0.682 0.000 2.052 58 L HN 0.483 nan 8.230 nan 0.000 0.887 59 N N -1.627 117.059 118.700 -0.023 0.000 2.697 59 N HA 0.432 5.172 4.740 -0.000 0.000 0.272 59 N C -0.406 175.399 175.510 0.493 0.000 1.381 59 N CA -0.757 52.413 53.050 0.200 0.000 0.797 59 N CB 1.091 39.693 38.487 0.193 0.000 1.523 59 N HN 0.019 nan 8.380 nan 0.000 0.518 60 H N 0.350 119.618 119.070 0.330 0.000 2.629 60 H HA 0.145 4.701 4.556 -0.000 0.000 0.357 60 H C 0.303 175.650 175.328 0.032 0.000 1.121 60 H CA 0.256 56.421 56.048 0.194 0.000 1.406 60 H CB 0.841 30.629 29.762 0.043 0.000 1.456 60 H HN 0.503 nan 8.280 nan 0.000 0.579 61 S N 3.570 119.029 115.700 -0.402 0.000 2.586 61 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 61 S C -2.601 171.698 174.600 -0.501 0.000 1.281 61 S CA -1.512 55.989 58.200 -1.165 0.000 1.035 61 S CB 1.395 63.322 63.200 -2.121 0.000 0.962 61 S HN 0.330 nan 8.310 nan 0.000 0.512 62 P HA 0.169 nan 4.420 nan 0.000 0.268 62 P C 0.189 177.350 177.300 -0.231 0.000 1.208 62 P CA -0.215 62.760 63.100 -0.208 0.000 0.777 62 P CB 0.346 31.966 31.700 -0.132 0.000 0.875 63 D N 1.260 121.550 120.400 -0.183 0.000 2.149 63 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 63 D C 1.215 177.423 176.300 -0.153 0.000 0.990 63 D CA 1.598 55.491 54.000 -0.177 0.000 0.839 63 D CB -0.702 40.002 40.800 -0.160 0.000 0.948 63 D HN 0.554 nan 8.370 nan 0.000 0.460 64 N N 0.101 118.726 118.700 -0.126 0.000 2.571 64 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 64 N C 1.260 176.710 175.510 -0.099 0.000 1.154 64 N CA 0.346 53.338 53.050 -0.098 0.000 0.907 64 N CB -0.407 38.037 38.487 -0.070 0.000 0.977 64 N HN 0.206 nan 8.380 nan 0.000 0.449 65 L N -0.461 120.676 121.223 -0.142 0.000 2.640 65 L HA 0.245 4.585 4.340 -0.000 0.000 0.230 65 L C 0.593 177.374 176.870 -0.149 0.000 1.123 65 L CA -0.128 54.630 54.840 -0.137 0.000 0.900 65 L CB 0.086 42.033 42.059 -0.187 0.000 1.146 65 L HN 0.328 nan 8.230 nan 0.000 0.484 66 R N -0.620 119.785 120.500 -0.159 0.000 2.772 66 R HA 0.327 4.667 4.340 -0.000 0.000 0.358 66 R C -0.949 175.279 176.300 -0.119 0.000 1.143 66 R CA -0.286 55.725 56.100 -0.148 0.000 1.153 66 R CB 0.110 30.301 30.300 -0.181 0.000 1.329 66 R HN -0.128 nan 8.270 nan 0.000 0.615 67 V N 3.091 122.948 119.914 -0.095 0.000 2.288 67 V HA 0.314 4.433 4.120 -0.000 0.000 0.266 67 V C -0.067 175.995 176.094 -0.053 0.000 1.048 67 V CA -0.439 61.816 62.300 -0.075 0.000 0.842 67 V CB 1.007 32.791 31.823 -0.065 0.000 1.064 67 V HN 0.385 nan 8.190 nan 0.000 0.472 68 L N 4.040 125.239 121.223 -0.040 0.000 2.282 68 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 68 L C 0.805 177.697 176.870 0.037 0.000 1.033 68 L CA -0.556 54.276 54.840 -0.013 0.000 0.807 68 L CB 0.864 42.911 42.059 -0.020 0.000 1.209 68 L HN 0.621 nan 8.230 nan 0.000 0.423 69 E N 2.685 122.906 120.200 0.035 0.000 2.269 69 E HA -0.287 4.063 4.350 -0.000 0.000 0.223 69 E C 1.110 177.737 176.600 0.044 0.000 1.244 69 E CA 0.489 56.922 56.400 0.054 0.000 0.713 69 E CB -1.118 28.644 29.700 0.103 0.000 1.178 69 E HN 1.181 nan 8.360 nan 0.000 0.370 70 G N -0.676 108.136 108.800 0.020 0.000 2.184 70 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 70 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 70 G C 0.260 175.161 174.900 0.001 0.000 0.975 70 G CA 0.445 45.554 45.100 0.015 0.000 0.642 70 G HN 0.360 nan 8.290 nan 0.000 0.536 71 I N 0.643 121.207 120.570 -0.010 0.000 2.377 71 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 71 I C 0.498 176.560 176.117 -0.091 0.000 0.987 71 I CA -1.386 59.875 61.300 -0.065 0.000 1.185 71 I CB 1.511 39.471 38.000 -0.068 0.000 1.341 71 I HN 0.157 nan 8.210 nan 0.000 0.455 72 Q N 4.634 124.356 119.800 -0.130 0.000 2.293 72 Q HA 0.230 4.569 4.340 -0.000 0.000 0.263 72 Q C -1.013 174.895 176.000 -0.153 0.000 1.002 72 Q CA 0.213 55.936 55.803 -0.134 0.000 0.910 72 Q CB 0.643 29.298 28.738 -0.139 0.000 1.185 72 Q HN 0.695 nan 8.270 nan 0.000 0.401 73 c N 3.094 121.614 118.600 -0.134 0.000 2.399 73 c HA 0.942 5.512 4.570 -0.000 0.000 0.348 73 c C 0.949 174.956 174.090 -0.138 0.000 1.183 73 c CA -0.353 55.900 56.329 -0.125 0.000 2.023 73 c CB 1.135 43.589 42.510 -0.093 0.000 2.361 73 c HN 1.003 nan 8.230 nan 0.000 0.521 74 G N 0.037 108.774 108.800 -0.105 0.000 2.568 74 G HA2 0.641 4.601 3.960 -0.000 0.000 0.293 74 G HA3 0.641 4.601 3.960 -0.000 0.000 0.293 74 G C -1.220 173.676 174.900 -0.007 0.000 1.347 74 G CA -0.073 44.962 45.100 -0.109 0.000 1.039 74 G HN 0.844 nan 8.290 nan 0.000 0.523 75 E N -1.643 118.570 120.200 0.022 0.000 2.380 75 E HA 0.483 4.833 4.350 -0.000 0.000 0.281 75 E C -1.693 175.005 176.600 0.164 0.000 0.999 75 E CA -0.577 55.887 56.400 0.107 0.000 0.800 75 E CB 1.660 31.396 29.700 0.060 0.000 1.228 75 E HN 0.374 nan 8.360 nan 0.000 0.436 76 S N 3.052 118.826 115.700 0.124 0.000 2.547 76 S HA 0.659 5.129 4.470 -0.000 0.000 0.281 76 S C -0.665 174.015 174.600 0.133 0.000 1.118 76 S CA -0.704 57.460 58.200 -0.060 0.000 0.947 76 S CB 0.944 63.661 63.200 -0.804 0.000 1.053 76 S HN 0.496 nan 8.310 nan 0.000 0.482 77 I N 0.042 120.810 120.570 0.330 0.000 3.042 77 I HA 0.834 5.004 4.170 -0.000 0.000 0.310 77 I C -1.760 174.851 176.117 0.824 0.000 1.117 77 I CA -1.071 60.552 61.300 0.538 0.000 1.003 77 I CB 2.109 40.281 38.000 0.286 0.000 1.228 77 I HN 0.668 nan 8.210 nan 0.000 0.443 78 Y N 2.560 123.208 120.300 0.581 0.000 2.558 78 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 78 Y C -1.712 174.442 175.900 0.423 0.000 1.125 78 Y CA -0.814 57.514 58.100 0.379 0.000 1.039 78 Y CB 2.371 40.874 38.460 0.072 0.000 1.331 78 Y HN 0.691 nan 8.280 nan 0.000 0.456 79 M N 4.352 123.849 119.600 -0.172 0.000 2.386 79 M HA 0.676 5.155 4.480 -0.000 0.000 0.293 79 M C -1.107 175.286 176.300 0.155 0.000 1.120 79 M CA -0.443 54.919 55.300 0.103 0.000 0.909 79 M CB 2.513 34.990 32.600 -0.205 0.000 1.661 79 M HN 0.598 nan 8.290 nan 0.000 0.452 80 S N -0.095 115.920 115.700 0.524 0.000 2.579 80 S HA 0.556 5.026 4.470 -0.000 0.000 0.272 80 S C -0.155 174.752 174.600 0.510 0.000 1.141 80 S CA -0.821 57.711 58.200 0.553 0.000 0.843 80 S CB 1.706 65.189 63.200 0.473 0.000 1.122 80 S HN 0.532 nan 8.310 nan 0.000 0.468 81 S N 1.239 117.122 115.700 0.306 0.000 2.489 81 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 81 S C 0.287 175.081 174.600 0.323 0.000 0.995 81 S CA 0.284 58.584 58.200 0.167 0.000 0.934 81 S CB -0.504 62.677 63.200 -0.032 0.000 0.771 81 S HN 0.690 nan 8.310 nan 0.000 0.522 82 N N 0.604 119.508 118.700 0.339 0.000 2.240 82 N HA 0.502 5.242 4.740 -0.000 0.000 0.302 82 N C -0.808 174.702 175.510 0.001 0.000 1.106 82 N CA -0.405 52.788 53.050 0.239 0.000 0.778 82 N CB 1.713 40.260 38.487 0.100 0.000 1.431 82 N HN 0.113 nan 8.380 nan 0.000 0.479 83 A N 1.692 124.177 122.820 -0.557 0.000 2.531 83 A HA 0.263 4.583 4.320 -0.000 0.000 0.236 83 A C 0.262 177.679 177.584 -0.278 0.000 1.062 83 A CA 0.268 51.822 52.037 -0.805 0.000 0.760 83 A CB 0.182 18.647 19.000 -0.890 0.000 0.995 83 A HN 0.503 nan 8.150 nan 0.000 0.501 84 R N 0.460 120.853 120.500 -0.177 0.000 2.837 84 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 84 R C -0.049 176.090 176.300 -0.269 0.000 0.993 84 R CA -0.236 55.726 56.100 -0.231 0.000 0.931 84 R CB 1.515 31.601 30.300 -0.356 0.000 1.206 84 R HN 0.883 nan 8.270 nan 0.000 0.474 85 T N -2.870 111.545 114.554 -0.233 0.000 2.849 85 T HA 0.176 4.526 4.350 -0.000 0.000 0.284 85 T C 0.966 175.519 174.700 -0.244 0.000 1.004 85 T CA -0.551 61.453 62.100 -0.159 0.000 1.021 85 T CB 0.751 69.591 68.868 -0.046 0.000 1.013 85 T HN 0.629 nan 8.240 nan 0.000 0.527 86 W N 0.777 122.037 121.300 -0.067 0.000 2.425 86 W HA -0.003 4.657 4.660 -0.001 0.000 0.277 86 W C 2.809 179.240 176.519 -0.146 0.000 1.231 86 W CA 0.895 58.183 57.345 -0.095 0.000 1.248 86 W CB -0.641 28.837 29.460 0.030 0.000 1.117 86 W HN 0.727 nan 8.180 nan 0.000 0.568 87 T N 0.155 114.776 114.554 0.111 0.000 2.777 87 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 87 T C 1.371 176.079 174.700 0.012 0.000 1.040 87 T CA 1.699 63.831 62.100 0.054 0.000 1.141 87 T CB -0.211 68.719 68.868 0.103 0.000 0.868 87 T HN 0.231 nan 8.240 nan 0.000 0.444 88 E N 0.618 120.779 120.200 -0.066 0.000 2.051 88 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 88 E C 2.250 178.646 176.600 -0.339 0.000 0.991 88 E CA 0.930 57.245 56.400 -0.141 0.000 0.799 88 E CB -0.165 29.412 29.700 -0.206 0.000 0.748 88 E HN 0.325 nan 8.360 nan 0.000 0.449 89 I N 1.219 121.440 120.570 -0.582 0.000 2.163 89 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 89 I C 2.472 178.064 176.117 -0.876 0.000 1.085 89 I CA 1.445 62.137 61.300 -1.013 0.000 1.347 89 I CB -0.886 36.355 38.000 -1.265 0.000 1.044 89 I HN 0.172 nan 8.210 nan 0.000 0.408 90 I N -0.216 120.087 120.570 -0.445 0.000 2.361 90 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 90 I C 2.596 178.674 176.117 -0.064 0.000 1.133 90 I CA 1.099 62.309 61.300 -0.151 0.000 1.413 90 I CB -0.591 37.380 38.000 -0.049 0.000 1.073 90 I HN 0.289 nan 8.210 nan 0.000 0.424 91 H N 0.567 119.612 119.070 -0.041 0.000 2.428 91 H HA 0.012 4.568 4.556 -0.000 0.000 0.296 91 H C 2.394 177.772 175.328 0.083 0.000 1.062 91 H CA 1.113 57.198 56.048 0.062 0.000 1.350 91 H CB 0.018 29.787 29.762 0.011 0.000 1.403 91 H HN 0.327 nan 8.280 nan 0.000 0.533 92 L N -0.812 120.412 121.223 0.003 0.000 2.131 92 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 92 L C 2.431 179.379 176.870 0.129 0.000 1.092 92 L CA 0.707 55.517 54.840 -0.051 0.000 0.759 92 L CB -0.284 41.549 42.059 -0.377 0.000 0.903 92 L HN 0.315 nan 8.230 nan 0.000 0.435 93 W N -0.570 120.771 121.300 0.068 0.000 2.409 93 W HA -0.139 4.521 4.660 -0.000 0.000 0.299 93 W C 2.713 179.407 176.519 0.292 0.000 1.203 93 W CA 1.014 58.455 57.345 0.159 0.000 1.298 93 W CB -1.036 28.547 29.460 0.204 0.000 1.127 93 W HN 0.291 nan 8.180 nan 0.000 0.528 94 H N 0.509 119.849 119.070 0.450 0.000 2.423 94 H HA -0.110 4.446 4.556 0.000 0.000 0.297 94 H C 1.084 176.700 175.328 0.480 0.000 1.075 94 H CA 1.572 57.912 56.048 0.486 0.000 1.342 94 H CB -0.177 29.813 29.762 0.380 0.000 1.395 94 H HN -0.060 nan 8.280 nan 0.000 0.530 95 D N 1.019 121.651 120.400 0.387 0.000 2.315 95 D HA -0.146 4.494 4.640 -0.000 0.000 0.211 95 D C 1.598 177.815 176.300 -0.139 0.000 0.977 95 D CA 0.772 54.850 54.000 0.131 0.000 0.894 95 D CB -0.239 40.622 40.800 0.102 0.000 0.910 95 D HN 0.659 nan 8.370 nan 0.000 0.490 96 E N -0.363 119.847 120.200 0.018 0.000 2.472 96 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 96 E C 1.665 178.139 176.600 -0.210 0.000 1.046 96 E CA 0.152 56.543 56.400 -0.015 0.000 0.871 96 E CB -0.281 29.526 29.700 0.178 0.000 0.806 96 E HN 0.623 nan 8.360 nan 0.000 0.533 97 Y N 0.811 120.795 120.300 -0.527 0.000 2.403 97 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 97 Y C 1.513 177.253 175.900 -0.267 0.000 1.143 97 Y CA 0.682 58.256 58.100 -0.876 0.000 1.257 97 Y CB -0.280 37.439 38.460 -1.235 0.000 0.984 97 Y HN -0.193 nan 8.280 nan 0.000 0.550 98 K N 0.406 120.284 120.400 -0.869 0.000 2.360 98 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 98 K C 0.218 176.716 176.600 -0.170 0.000 1.046 98 K CA 1.100 57.059 56.287 -0.545 0.000 0.945 98 K CB -0.125 32.048 32.500 -0.544 0.000 0.750 98 K HN 0.391 nan 8.250 nan 0.000 0.464 99 N N -0.084 118.567 118.700 -0.082 0.000 2.416 99 N HA 0.095 4.834 4.740 -0.000 0.000 0.267 99 N C -1.339 174.257 175.510 0.143 0.000 1.294 99 N CA -0.084 52.981 53.050 0.024 0.000 0.891 99 N CB 0.477 38.981 38.487 0.028 0.000 1.238 99 N HN 0.001 nan 8.380 nan 0.000 0.508 100 F N 0.461 120.393 119.950 -0.032 0.000 2.569 100 F HA 0.508 5.035 4.527 0.000 0.000 0.312 100 F C -1.253 174.585 175.800 0.065 0.000 1.109 100 F CA -0.780 57.239 58.000 0.032 0.000 0.919 100 F CB 1.565 40.604 39.000 0.064 0.000 1.211 100 F HN -0.301 nan 8.300 nan 0.000 0.446 101 V N 6.694 126.195 119.914 -0.689 0.000 2.407 101 V HA 0.175 4.295 4.120 -0.000 0.000 0.291 101 V C -0.823 174.847 176.094 -0.707 0.000 1.018 101 V CA -0.968 61.069 62.300 -0.439 0.000 0.842 101 V CB 1.165 32.853 31.823 -0.224 0.000 0.996 101 V HN 0.730 nan 8.190 nan 0.000 0.426 102 Y N 4.410 124.456 120.300 -0.422 0.000 2.881 102 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 102 Y C 1.423 177.193 175.900 -0.216 0.000 1.263 102 Y CA 2.013 59.970 58.100 -0.237 0.000 1.572 102 Y CB 0.482 38.938 38.460 -0.006 0.000 1.237 102 Y HN 1.014 nan 8.280 nan 0.000 0.568 103 G N 2.844 111.185 108.800 -0.765 0.000 2.234 103 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 103 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 103 G C 0.454 175.196 174.900 -0.264 0.000 0.987 103 G CA 0.520 45.347 45.100 -0.455 0.000 0.625 103 G HN 0.732 nan 8.290 nan 0.000 0.532 104 V N -0.546 119.186 119.914 -0.303 0.000 2.948 104 V HA 0.681 4.801 4.120 -0.000 0.000 0.234 104 V C 1.745 177.710 176.094 -0.215 0.000 1.205 104 V CA 1.949 64.122 62.300 -0.212 0.000 1.234 104 V CB 0.201 31.918 31.823 -0.177 0.000 1.020 104 V HN 2.116 nan 8.190 nan 0.000 0.491 105 G N -0.060 108.507 108.800 -0.390 0.000 2.342 105 G HA2 0.299 4.259 3.960 -0.000 0.000 0.220 105 G HA3 0.299 4.259 3.960 -0.000 0.000 0.220 105 G C -0.122 174.709 174.900 -0.115 0.000 1.243 105 G CA -0.168 44.813 45.100 -0.197 0.000 1.083 105 G HN 1.107 nan 8.290 nan 0.000 0.500 106 A N -0.147 122.742 122.820 0.114 0.000 2.520 106 A HA 0.527 4.847 4.320 -0.000 0.000 0.235 106 A C 0.455 178.059 177.584 0.033 0.000 1.065 106 A CA 1.522 53.639 52.037 0.133 0.000 0.764 106 A CB 0.160 19.234 19.000 0.123 0.000 1.002 106 A HN 2.085 nan 8.150 nan 0.000 0.502 107 N N 1.444 120.166 118.700 0.036 0.000 2.616 107 N HA 0.395 5.134 4.740 -0.000 0.000 0.281 107 N C -2.999 172.521 175.510 0.016 0.000 1.145 107 N CA -1.070 51.984 53.050 0.006 0.000 0.919 107 N CB 2.117 40.588 38.487 -0.026 0.000 1.509 107 N HN 0.403 nan 8.380 nan 0.000 0.537 108 P HA 0.300 nan 4.420 nan 0.000 0.272 108 P C -2.650 174.664 177.300 0.024 0.000 1.240 108 P CA -0.882 62.227 63.100 0.015 0.000 0.791 108 P CB -0.088 31.620 31.700 0.014 0.000 0.978 109 P HA 0.067 nan 4.420 nan 0.000 0.268 109 P C 1.064 178.382 177.300 0.030 0.000 1.208 109 P CA 1.258 64.372 63.100 0.023 0.000 0.777 109 P CB -0.162 31.546 31.700 0.014 0.000 0.875 110 G N 0.495 109.316 108.800 0.035 0.000 2.253 110 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.251 110 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.251 110 G C 0.363 175.294 174.900 0.051 0.000 0.998 110 G CA 0.157 45.280 45.100 0.037 0.000 0.621 110 G HN 0.595 nan 8.290 nan 0.000 0.524 111 S N 0.201 115.937 115.700 0.060 0.000 2.562 111 S HA 0.440 4.910 4.470 -0.000 0.000 0.281 111 S C 0.685 175.343 174.600 0.096 0.000 1.333 111 S CA -0.139 58.106 58.200 0.076 0.000 1.052 111 S CB 1.956 65.202 63.200 0.077 0.000 0.884 111 S HN 0.737 nan 8.310 nan 0.000 0.506 112 V N 3.529 123.510 119.914 0.111 0.000 2.455 112 V HA 0.241 4.361 4.120 -0.000 0.000 0.273 112 V C 1.338 177.526 176.094 0.156 0.000 1.045 112 V CA 0.338 62.717 62.300 0.131 0.000 0.976 112 V CB 0.581 32.514 31.823 0.184 0.000 0.993 112 V HN 1.170 nan 8.190 nan 0.000 0.475 113 T N -0.004 114.626 114.554 0.125 0.000 3.041 113 T HA 0.125 4.475 4.350 -0.000 0.000 0.276 113 T C 1.759 176.479 174.700 0.033 0.000 0.948 113 T CA 0.514 62.695 62.100 0.133 0.000 0.885 113 T CB 0.393 69.382 68.868 0.202 0.000 1.175 113 T HN 0.639 nan 8.240 nan 0.000 0.529 114 G N 1.410 110.161 108.800 -0.080 0.000 2.475 114 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 114 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 114 G C 1.195 175.896 174.900 -0.332 0.000 1.125 114 G CA 1.242 46.194 45.100 -0.247 0.000 0.755 114 G HN 0.687 nan 8.290 nan 0.000 0.565 115 H N -2.121 116.926 119.070 -0.039 0.000 2.395 115 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 115 H C 2.075 177.400 175.328 -0.006 0.000 1.070 115 H CA 1.336 57.321 56.048 -0.105 0.000 1.356 115 H CB -0.205 29.551 29.762 -0.010 0.000 1.401 115 H HN 0.453 nan 8.280 nan 0.000 0.524 116 Y N 1.777 122.115 120.300 0.063 0.000 2.184 116 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 116 Y C 2.584 178.450 175.900 -0.057 0.000 1.129 116 Y CA 1.681 59.792 58.100 0.019 0.000 1.144 116 Y CB -0.650 37.776 38.460 -0.057 0.000 0.995 116 Y HN 0.246 nan 8.280 nan 0.000 0.513 117 T N -1.699 112.623 114.554 -0.387 0.000 2.915 117 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 117 T C 1.703 176.324 174.700 -0.131 0.000 1.071 117 T CA 1.437 63.310 62.100 -0.378 0.000 1.132 117 T CB -0.422 68.337 68.868 -0.183 0.000 0.878 117 T HN 0.391 nan 8.240 nan 0.000 0.479 118 Q N 1.187 120.841 119.800 -0.243 0.000 2.172 118 Q HA 0.161 4.501 4.340 -0.000 0.000 0.200 118 Q C 2.026 177.804 176.000 -0.370 0.000 0.964 118 Q CA 1.207 56.790 55.803 -0.367 0.000 0.855 118 Q CB -0.661 27.705 28.738 -0.620 0.000 0.918 118 Q HN 0.700 nan 8.270 nan 0.000 0.444 119 I N 0.024 120.443 120.570 -0.252 0.000 2.439 119 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 119 I C 1.418 177.562 176.117 0.044 0.000 1.139 119 I CA 1.062 62.349 61.300 -0.022 0.000 1.438 119 I CB 0.035 38.099 38.000 0.108 0.000 1.085 119 I HN 0.183 nan 8.210 nan 0.000 0.427 120 V N -3.547 116.327 119.914 -0.066 0.000 3.271 120 V HA 0.142 4.262 4.120 -0.000 0.000 0.327 120 V C 0.367 176.554 176.094 0.154 0.000 1.389 120 V CA -0.782 61.533 62.300 0.024 0.000 1.156 120 V CB -0.655 31.137 31.823 -0.052 0.000 1.103 120 V HN 0.302 nan 8.190 nan 0.000 0.453 121 W N 2.510 123.793 121.300 -0.028 0.000 2.368 121 W HA 0.179 4.839 4.660 -0.001 0.000 0.316 121 W C 1.468 178.041 176.519 0.090 0.000 1.375 121 W CA -0.054 57.308 57.345 0.029 0.000 1.261 121 W CB 0.730 30.130 29.460 -0.099 0.000 1.298 121 W HN 0.709 nan 8.180 nan 0.000 0.539 122 Y N 2.965 123.079 120.300 -0.309 0.000 2.165 122 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 122 Y C 2.024 177.948 175.900 0.041 0.000 1.155 122 Y CA 2.156 60.191 58.100 -0.108 0.000 1.164 122 Y CB -0.586 37.794 38.460 -0.133 0.000 0.978 122 Y HN 0.462 nan 8.280 nan 0.000 0.513 123 Q N 0.455 119.661 119.800 -0.989 0.000 2.297 123 Q HA -0.017 4.323 4.340 -0.000 0.000 0.204 123 Q C 0.028 176.085 176.000 0.095 0.000 0.962 123 Q CA 0.962 56.484 55.803 -0.468 0.000 0.879 123 Q CB 0.000 28.510 28.738 -0.380 0.000 0.947 123 Q HN 0.433 nan 8.270 nan 0.000 0.462 124 T N 1.182 115.849 114.554 0.188 0.000 2.743 124 T HA 0.048 4.398 4.350 -0.000 0.000 0.290 124 T C 0.064 174.868 174.700 0.174 0.000 0.908 124 T CA -0.138 62.057 62.100 0.158 0.000 1.092 124 T CB 0.038 69.008 68.868 0.170 0.000 0.882 124 T HN 0.327 nan 8.240 nan 0.000 0.531 125 Y N 1.269 121.588 120.300 0.032 0.000 2.500 125 Y HA 0.560 5.110 4.550 -0.001 0.000 0.246 125 Y C 0.402 176.284 175.900 -0.029 0.000 1.146 125 Y CA -1.086 57.021 58.100 0.012 0.000 1.230 125 Y CB 0.423 38.880 38.460 -0.005 0.000 1.214 125 Y HN 0.238 nan 8.280 nan 0.000 0.526 126 R N 1.368 121.598 120.500 -0.450 0.000 2.686 126 R HA 0.856 5.196 4.340 -0.000 0.000 0.283 126 R C -1.428 174.715 176.300 -0.261 0.000 0.978 126 R CA -0.708 55.141 56.100 -0.419 0.000 0.897 126 R CB 2.142 31.966 30.300 -0.794 0.000 1.192 126 R HN 0.296 nan 8.270 nan 0.000 0.457 127 A N 0.881 123.519 122.820 -0.303 0.000 2.574 127 A HA 0.837 5.157 4.320 -0.000 0.000 0.297 127 A C -1.245 175.865 177.584 -0.790 0.000 1.062 127 A CA -0.693 51.037 52.037 -0.513 0.000 0.686 127 A CB 2.238 20.894 19.000 -0.573 0.000 1.285 127 A HN 0.757 nan 8.150 nan 0.000 0.403 128 G N -0.264 107.992 108.800 -0.906 0.000 2.753 128 G HA2 0.583 4.542 3.960 -0.000 0.000 0.295 128 G HA3 0.583 4.542 3.960 -0.000 0.000 0.295 128 G C -0.895 173.565 174.900 -0.733 0.000 1.437 128 G CA -0.272 44.047 45.100 -1.302 0.000 1.094 128 G HN 1.189 nan 8.290 nan 0.000 0.540 129 c N 0.247 118.546 118.600 -0.501 0.000 3.044 129 c HA 1.053 5.623 4.570 -0.000 0.000 0.315 129 c C 0.289 174.450 174.090 0.118 0.000 1.320 129 c CA -0.231 56.028 56.329 -0.118 0.000 1.582 129 c CB 1.395 43.747 42.510 -0.264 0.000 2.039 129 c HN 1.413 nan 8.230 nan 0.000 0.466 130 A N -0.099 122.904 122.820 0.305 0.000 2.608 130 A HA 0.810 5.130 4.320 -0.000 0.000 0.292 130 A C -1.735 176.136 177.584 0.479 0.000 1.066 130 A CA -0.384 51.877 52.037 0.374 0.000 0.676 130 A CB 1.196 20.311 19.000 0.191 0.000 1.277 130 A HN 1.671 nan 8.150 nan 0.000 0.413 131 V N 0.537 120.658 119.914 0.344 0.000 2.735 131 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 131 V C -0.342 175.759 176.094 0.011 0.000 1.061 131 V CA 0.108 62.410 62.300 0.004 0.000 0.913 131 V CB 1.969 33.619 31.823 -0.288 0.000 1.005 131 V HN 1.517 nan 8.190 nan 0.000 0.428 132 S N 4.578 120.264 115.700 -0.025 0.000 2.566 132 S HA 0.661 5.131 4.470 -0.000 0.000 0.298 132 S C -1.624 173.030 174.600 0.090 0.000 1.083 132 S CA -0.448 57.791 58.200 0.065 0.000 0.978 132 S CB 1.510 64.756 63.200 0.077 0.000 1.073 132 S HN 0.889 nan 8.310 nan 0.000 0.491 133 Y N 2.869 123.137 120.300 -0.055 0.000 2.335 133 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 133 Y C -0.716 175.088 175.900 -0.160 0.000 0.987 133 Y CA -1.301 56.691 58.100 -0.180 0.000 1.140 133 Y CB 0.562 38.956 38.460 -0.109 0.000 1.173 133 Y HN 0.676 nan 8.280 nan 0.000 0.486 134 c N 10.297 128.478 118.600 -0.699 0.000 2.439 134 c HA 0.243 4.813 4.570 -0.000 0.000 0.298 134 c C -0.952 172.689 174.090 -0.748 0.000 1.094 134 c CA -1.316 54.672 56.329 -0.568 0.000 1.609 134 c CB 0.134 42.465 42.510 -0.298 0.000 1.723 134 c HN 0.744 nan 8.230 nan 0.000 0.423 135 P HA -0.142 nan 4.420 nan 0.000 0.217 135 P C 0.963 178.077 177.300 -0.311 0.000 1.151 135 P CA 1.587 64.314 63.100 -0.622 0.000 0.849 135 P CB 0.189 31.662 31.700 -0.378 0.000 0.787 136 S N -1.020 114.530 115.700 -0.249 0.000 2.660 136 S HA 0.134 4.603 4.470 -0.000 0.000 0.227 136 S C 0.869 175.380 174.600 -0.148 0.000 0.948 136 S CA -0.242 57.861 58.200 -0.162 0.000 0.948 136 S CB -0.312 62.814 63.200 -0.125 0.000 0.779 136 S HN 0.190 nan 8.310 nan 0.000 0.487 137 S N 0.511 116.105 115.700 -0.177 0.000 2.578 137 S HA 0.692 5.162 4.470 -0.000 0.000 0.301 137 S C 1.093 175.609 174.600 -0.139 0.000 1.091 137 S CA -0.379 57.751 58.200 -0.116 0.000 1.032 137 S CB 1.412 64.560 63.200 -0.086 0.000 1.064 137 S HN 0.209 nan 8.310 nan 0.000 0.508 138 A N 3.497 126.211 122.820 -0.177 0.000 1.972 138 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 138 A C 0.617 177.902 177.584 -0.498 0.000 1.169 138 A CA 0.627 52.393 52.037 -0.451 0.000 0.635 138 A CB -0.206 18.293 19.000 -0.836 0.000 0.810 138 A HN 0.814 nan 8.150 nan 0.000 0.446 139 W N 0.322 121.568 121.300 -0.089 0.000 2.351 139 W HA 0.404 5.064 4.660 -0.001 0.000 0.320 139 W C 0.158 176.608 176.519 -0.115 0.000 0.947 139 W CA -0.715 56.599 57.345 -0.052 0.000 1.565 139 W CB 0.497 29.922 29.460 -0.058 0.000 1.409 139 W HN 0.209 nan 8.180 nan 0.000 0.399 140 S N 1.022 116.706 115.700 -0.026 0.000 2.515 140 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 140 S C -0.087 174.201 174.600 -0.520 0.000 0.987 140 S CA 0.914 58.904 58.200 -0.351 0.000 0.936 140 S CB -0.220 62.703 63.200 -0.460 0.000 0.766 140 S HN 0.254 nan 8.310 nan 0.000 0.528 141 Y N 0.470 120.892 120.300 0.205 0.000 2.345 141 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 141 Y C -0.676 175.338 175.900 0.189 0.000 0.959 141 Y CA -1.509 56.669 58.100 0.130 0.000 1.204 141 Y CB 0.669 39.226 38.460 0.161 0.000 1.135 141 Y HN 0.028 nan 8.280 nan 0.000 0.477 142 F N 5.178 125.095 119.950 -0.055 0.000 2.347 142 F HA 0.492 5.019 4.527 -0.000 0.000 0.366 142 F C -1.513 174.261 175.800 -0.043 0.000 1.107 142 F CA -2.103 55.908 58.000 0.019 0.000 1.058 142 F CB 0.049 39.035 39.000 -0.024 0.000 1.236 142 F HN 0.308 nan 8.300 nan 0.000 0.456 143 Y N 4.458 124.855 120.300 0.163 0.000 2.323 143 Y HA 0.630 5.179 4.550 -0.001 0.000 0.331 143 Y C -0.329 175.641 175.900 0.117 0.000 1.092 143 Y CA -0.952 57.195 58.100 0.079 0.000 1.150 143 Y CB 1.525 39.959 38.460 -0.044 0.000 1.200 143 Y HN 0.255 nan 8.280 nan 0.000 0.472 144 V N 2.926 123.052 119.914 0.354 0.000 2.612 144 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 144 V C -0.897 175.407 176.094 0.350 0.000 1.059 144 V CA -0.929 61.535 62.300 0.272 0.000 0.886 144 V CB 1.686 33.511 31.823 0.004 0.000 1.007 144 V HN 0.880 nan 8.190 nan 0.000 0.426 145 c N 4.356 123.139 118.600 0.306 0.000 2.455 145 c HA 0.659 5.229 4.570 -0.000 0.000 0.320 145 c C -0.143 173.816 174.090 -0.218 0.000 1.226 145 c CA -0.620 55.714 56.329 0.008 0.000 1.569 145 c CB 1.572 44.109 42.510 0.045 0.000 2.200 145 c HN 0.882 nan 8.230 nan 0.000 0.491 146 Q N 1.667 121.232 119.800 -0.390 0.000 2.337 146 Q HA 0.530 4.869 4.340 -0.000 0.000 0.266 146 Q C -1.752 173.956 176.000 -0.487 0.000 1.023 146 Q CA -0.449 55.168 55.803 -0.310 0.000 0.829 146 Q CB 2.442 31.054 28.738 -0.211 0.000 1.306 146 Q HN 0.693 nan 8.270 nan 0.000 0.449 147 Y N 0.114 120.320 120.300 -0.157 0.000 2.393 147 Y HA 0.481 5.031 4.550 0.000 0.000 0.341 147 Y C -0.340 175.455 175.900 -0.176 0.000 0.988 147 Y CA -0.751 57.249 58.100 -0.165 0.000 1.078 147 Y CB 1.628 39.998 38.460 -0.150 0.000 1.203 147 Y HN 0.557 nan 8.280 nan 0.000 0.453 148 c N 4.170 122.730 118.600 -0.068 0.000 2.481 148 c HA 0.507 5.077 4.570 -0.000 0.000 0.324 148 c C -2.494 171.430 174.090 -0.278 0.000 1.170 148 c CA -1.844 54.387 56.329 -0.164 0.000 1.361 148 c CB 1.809 44.232 42.510 -0.145 0.000 1.977 148 c HN 0.520 nan 8.230 nan 0.000 0.459 149 P HA 0.195 nan 4.420 nan 0.000 0.274 149 P C -0.093 177.100 177.300 -0.178 0.000 1.246 149 P CA -0.033 62.943 63.100 -0.207 0.000 0.795 149 P CB 0.543 32.057 31.700 -0.310 0.000 1.006 150 S N 0.141 115.708 115.700 -0.222 0.000 2.558 150 S HA 0.352 4.822 4.470 -0.000 0.000 0.288 150 S C 0.652 174.954 174.600 -0.497 0.000 1.318 150 S CA 0.036 58.068 58.200 -0.281 0.000 1.056 150 S CB -0.680 62.357 63.200 -0.272 0.000 0.853 150 S HN 0.533 nan 8.310 nan 0.000 0.505 151 G N 1.989 110.368 108.800 -0.701 0.000 2.568 151 G HA2 0.398 4.358 3.960 -0.000 0.000 0.293 151 G HA3 0.398 4.358 3.960 -0.000 0.000 0.293 151 G C -0.447 173.601 174.900 -1.420 0.000 1.347 151 G CA -0.833 43.339 45.100 -1.547 0.000 1.039 151 G HN 1.013 nan 8.290 nan 0.000 0.523 152 N N -1.435 116.098 118.700 -1.945 0.000 2.708 152 N HA -0.205 4.535 4.740 -0.000 0.000 0.255 152 N C -0.484 174.667 175.510 -0.598 0.000 1.046 152 N CA -0.022 52.456 53.050 -0.954 0.000 0.715 152 N CB -0.980 37.187 38.487 -0.534 0.000 0.895 152 N HN 0.372 nan 8.380 nan 0.000 0.545 153 F N 1.889 121.455 119.950 -0.640 0.000 2.607 153 F HA -0.013 4.513 4.527 -0.000 0.000 0.374 153 F C 1.338 177.073 175.800 -0.109 0.000 1.104 153 F CA 0.182 58.051 58.000 -0.218 0.000 1.296 153 F CB 0.488 39.520 39.000 0.054 0.000 1.085 153 F HN 0.147 nan 8.300 nan 0.000 0.584 154 Q N 4.513 123.871 119.800 -0.736 0.000 2.520 154 Q HA 0.070 4.410 4.340 -0.000 0.000 0.320 154 Q C 1.035 176.953 176.000 -0.137 0.000 1.104 154 Q CA 1.053 56.590 55.803 -0.443 0.000 1.062 154 Q CB -0.301 28.105 28.738 -0.553 0.000 1.005 154 Q HN 1.108 nan 8.270 nan 0.000 0.390 155 G N 2.920 111.692 108.800 -0.046 0.000 2.305 155 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 155 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 155 G C 0.396 175.376 174.900 0.134 0.000 1.036 155 G CA 0.738 45.861 45.100 0.038 0.000 0.887 155 G HN 0.542 nan 8.290 nan 0.000 0.505 156 K N -0.359 120.167 120.400 0.210 0.000 2.609 156 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 156 K C 1.935 178.762 176.600 0.378 0.000 1.144 156 K CA 0.875 57.343 56.287 0.302 0.000 1.084 156 K CB -0.088 32.695 32.500 0.471 0.000 0.877 156 K HN 0.373 nan 8.250 nan 0.000 0.540 157 T N -2.760 111.969 114.554 0.293 0.000 3.072 157 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 157 T C 1.774 176.675 174.700 0.335 0.000 1.127 157 T CA 0.820 63.138 62.100 0.363 0.000 1.107 157 T CB 0.026 69.007 68.868 0.188 0.000 0.910 157 T HN 0.096 nan 8.240 nan 0.000 0.513 158 A N 2.249 125.189 122.820 0.201 0.000 1.908 158 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 158 A C 1.969 179.472 177.584 -0.135 0.000 1.181 158 A CA 1.560 53.641 52.037 0.073 0.000 0.627 158 A CB -1.000 17.959 19.000 -0.067 0.000 0.818 158 A HN 0.733 nan 8.150 nan 0.000 0.445 159 T N -2.682 111.734 114.554 -0.230 0.000 3.253 159 T HA 0.478 4.828 4.350 -0.000 0.000 0.391 159 T C -1.856 172.614 174.700 -0.382 0.000 1.527 159 T CA -1.369 60.411 62.100 -0.533 0.000 1.268 159 T CB 1.345 69.946 68.868 -0.444 0.000 1.126 159 T HN 0.243 nan 8.240 nan 0.000 0.620 160 P HA 0.038 nan 4.420 nan 0.000 0.239 160 P C -0.498 176.525 177.300 -0.461 0.000 1.184 160 P CA 0.560 63.301 63.100 -0.600 0.000 0.760 160 P CB -0.471 31.138 31.700 -0.151 0.000 0.884 161 Y N -3.555 116.658 120.300 -0.145 0.000 2.779 161 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 161 Y C -0.896 174.943 175.900 -0.101 0.000 1.252 161 Y CA -2.172 55.837 58.100 -0.153 0.000 1.072 161 Y CB 0.382 38.827 38.460 -0.026 0.000 1.343 161 Y HN -0.393 nan 8.280 nan 0.000 0.450 162 K N 1.812 122.254 120.400 0.070 0.000 2.143 162 K HA 0.592 4.911 4.320 -0.000 0.000 0.272 162 K C -1.138 175.535 176.600 0.122 0.000 1.001 162 K CA -0.594 55.707 56.287 0.023 0.000 0.915 162 K CB 0.809 33.224 32.500 -0.142 0.000 1.047 162 K HN 0.784 nan 8.250 nan 0.000 0.458 163 L N 3.013 124.273 121.223 0.061 0.000 2.371 163 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 163 L C 0.655 177.509 176.870 -0.027 0.000 1.124 163 L CA 0.029 54.862 54.840 -0.011 0.000 0.816 163 L CB 1.198 43.207 42.059 -0.083 0.000 1.129 163 L HN 1.014 nan 8.230 nan 0.000 0.448 164 G N 2.998 111.773 108.800 -0.043 0.000 2.356 164 G HA2 0.102 4.062 3.960 -0.000 0.000 0.300 164 G HA3 0.102 4.062 3.960 -0.000 0.000 0.300 164 G C -3.210 171.662 174.900 -0.046 0.000 1.331 164 G CA -0.876 44.200 45.100 -0.040 0.000 0.905 164 G HN 0.357 nan 8.290 nan 0.000 0.587 165 P HA 0.311 nan 4.420 nan 0.000 0.269 165 P C -2.688 174.585 177.300 -0.044 0.000 1.209 165 P CA -0.866 62.211 63.100 -0.038 0.000 0.776 165 P CB 0.060 31.743 31.700 -0.029 0.000 0.876 166 P HA -0.072 nan 4.420 nan 0.000 0.258 166 P C 0.194 177.472 177.300 -0.037 0.000 1.172 166 P CA 0.621 63.691 63.100 -0.049 0.000 0.762 166 P CB -0.506 31.168 31.700 -0.043 0.000 0.764 167 c N 2.374 120.952 118.600 -0.037 0.000 4.497 167 c HA -0.137 4.433 4.570 -0.000 0.000 0.268 167 c C 2.376 176.450 174.090 -0.026 0.000 1.343 167 c CA 1.049 57.362 56.329 -0.027 0.000 1.742 167 c CB -2.460 40.037 42.510 -0.021 0.000 1.450 167 c HN 0.820 nan 8.230 nan 0.000 0.733 168 G N 0.173 108.955 108.800 -0.031 0.000 2.475 168 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 168 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 168 G C 0.984 175.867 174.900 -0.027 0.000 1.125 168 G CA 1.546 46.630 45.100 -0.028 0.000 0.755 168 G HN 0.728 nan 8.290 nan 0.000 0.565 169 D N -0.819 119.564 120.400 -0.029 0.000 2.340 169 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 169 D C 1.080 177.367 176.300 -0.021 0.000 1.039 169 D CA 0.670 54.653 54.000 -0.028 0.000 0.866 169 D CB 0.143 40.921 40.800 -0.036 0.000 0.913 169 D HN 0.425 nan 8.370 nan 0.000 0.523 170 c N -0.609 117.979 118.600 -0.019 0.000 3.421 170 c HA 0.340 4.910 4.570 -0.000 0.000 0.194 170 c C -1.502 172.578 174.090 -0.017 0.000 1.418 170 c CA -1.364 54.954 56.329 -0.018 0.000 1.226 170 c CB 0.857 43.358 42.510 -0.015 0.000 1.875 170 c HN -0.088 nan 8.230 nan 0.000 0.561 171 P HA -0.077 nan 4.420 nan 0.000 0.218 171 P C 1.397 178.689 177.300 -0.014 0.000 1.149 171 P CA 1.553 64.644 63.100 -0.015 0.000 0.817 171 P CB 0.223 31.914 31.700 -0.015 0.000 0.785 172 S N -0.622 115.069 115.700 -0.015 0.000 2.501 172 S HA 0.227 4.697 4.470 -0.000 0.000 0.220 172 S C 1.458 176.049 174.600 -0.015 0.000 0.997 172 S CA 0.480 58.672 58.200 -0.014 0.000 0.919 172 S CB -0.074 63.118 63.200 -0.015 0.000 0.778 172 S HN 0.204 nan 8.310 nan 0.000 0.523 173 A N 0.653 123.462 122.820 -0.017 0.000 3.214 173 A HA 0.514 4.834 4.320 -0.000 0.000 0.304 173 A C -0.265 177.310 177.584 -0.015 0.000 0.969 173 A CA -0.454 51.572 52.037 -0.018 0.000 0.986 173 A CB -0.272 18.712 19.000 -0.026 0.000 1.073 173 A HN 0.389 nan 8.150 nan 0.000 0.487 174 c N 0.692 119.285 118.600 -0.011 0.000 2.355 174 c HA 0.749 5.319 4.570 -0.000 0.000 0.332 174 c C -0.844 173.243 174.090 -0.005 0.000 1.255 174 c CA -0.199 56.125 56.329 -0.009 0.000 1.792 174 c CB 0.926 43.430 42.510 -0.011 0.000 2.300 174 c HN 0.686 nan 8.230 nan 0.000 0.515 175 D N 4.195 124.594 120.400 -0.001 0.000 2.375 175 D HA 0.202 4.842 4.640 -0.000 0.000 0.259 175 D C -0.025 176.278 176.300 0.004 0.000 1.235 175 D CA 0.052 54.054 54.000 0.003 0.000 0.924 175 D CB 0.026 40.831 40.800 0.009 0.000 1.143 175 D HN 0.679 nan 8.370 nan 0.000 0.529 176 N N 3.470 122.170 118.700 0.001 0.000 2.688 176 N HA -0.211 4.529 4.740 -0.000 0.000 0.258 176 N C 0.970 176.477 175.510 -0.004 0.000 1.016 176 N CA 2.051 55.101 53.050 -0.000 0.000 0.747 176 N CB -1.128 37.361 38.487 0.004 0.000 0.895 176 N HN 0.926 nan 8.380 nan 0.000 0.543 177 G N -1.374 107.420 108.800 -0.010 0.000 2.199 177 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 177 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 177 G C -0.058 174.831 174.900 -0.019 0.000 0.982 177 G CA 0.502 45.591 45.100 -0.019 0.000 0.632 177 G HN 0.541 nan 8.290 nan 0.000 0.529 178 L N 0.654 121.874 121.223 -0.005 0.000 2.362 178 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 178 L C 0.760 177.634 176.870 0.007 0.000 0.998 178 L CA -1.270 53.573 54.840 0.005 0.000 0.820 178 L CB 1.876 43.948 42.059 0.023 0.000 1.270 178 L HN 0.161 nan 8.230 nan 0.000 0.415 179 c N 1.087 119.693 118.600 0.009 0.000 2.657 179 c HA 0.310 4.879 4.570 -0.000 0.000 0.404 179 c C 1.566 175.654 174.090 -0.002 0.000 1.291 179 c CA -0.118 56.212 56.329 0.002 0.000 2.218 179 c CB 0.597 43.111 42.510 0.007 0.000 2.687 179 c HN 0.934 nan 8.230 nan 0.000 0.634 180 T N -1.978 112.563 114.554 -0.021 0.000 3.170 180 T HA 0.092 4.442 4.350 -0.000 0.000 0.288 180 T C -0.003 174.651 174.700 -0.077 0.000 0.992 180 T CA -0.276 61.803 62.100 -0.036 0.000 0.909 180 T CB -0.480 68.377 68.868 -0.019 0.000 1.133 180 T HN 0.768 nan 8.240 nan 0.000 0.530 181 N N 1.821 120.471 118.700 -0.084 0.000 2.990 181 N HA 0.302 5.042 4.740 -0.000 0.000 0.288 181 N C -3.221 172.201 175.510 -0.146 0.000 1.624 181 N CA -1.868 51.119 53.050 -0.106 0.000 0.961 181 N CB 1.062 39.510 38.487 -0.066 0.000 1.259 181 N HN 0.252 nan 8.380 nan 0.000 0.489 182 P HA 0.076 nan 4.420 nan 0.000 0.278 182 P C -0.102 177.033 177.300 -0.275 0.000 1.238 182 P CA -0.407 62.500 63.100 -0.322 0.000 0.794 182 P CB 1.332 32.590 31.700 -0.737 0.000 0.955 183 c N 3.876 122.349 118.600 -0.212 0.000 2.482 183 c HA 0.250 4.820 4.570 -0.000 0.000 0.378 183 c C 1.883 175.766 174.090 -0.346 0.000 1.284 183 c CA 0.270 56.462 56.329 -0.227 0.000 1.826 183 c CB -1.203 41.189 42.510 -0.197 0.000 2.473 183 c HN 0.716 nan 8.230 nan 0.000 0.562 184 T N 3.977 118.367 114.554 -0.274 0.000 3.235 184 T HA 0.252 4.602 4.350 -0.000 0.000 0.251 184 T C 0.200 174.721 174.700 -0.297 0.000 1.060 184 T CA -0.112 61.858 62.100 -0.217 0.000 0.949 184 T CB -0.768 68.074 68.868 -0.044 0.000 1.020 184 T HN 0.765 nan 8.240 nan 0.000 0.564 185 I N -2.257 118.009 120.570 -0.507 0.000 2.892 185 I HA 0.821 4.991 4.170 -0.000 0.000 0.306 185 I C -1.591 174.136 176.117 -0.650 0.000 1.078 185 I CA -2.044 59.060 61.300 -0.326 0.000 1.032 185 I CB 1.787 39.732 38.000 -0.093 0.000 1.229 185 I HN -0.135 nan 8.210 nan 0.000 0.435 186 Y N 1.088 121.409 120.300 0.035 0.000 2.512 186 Y HA 0.442 4.992 4.550 -0.001 0.000 0.348 186 Y C -0.120 175.784 175.900 0.007 0.000 0.990 186 Y CA -1.035 57.080 58.100 0.025 0.000 1.033 186 Y CB 1.345 39.823 38.460 0.029 0.000 1.259 186 Y HN 0.485 nan 8.280 nan 0.000 0.461 187 N N 1.745 120.522 118.700 0.128 0.000 2.492 187 N HA 0.085 4.825 4.740 -0.000 0.000 0.260 187 N C 0.338 175.874 175.510 0.044 0.000 1.215 187 N CA 0.017 53.092 53.050 0.040 0.000 0.923 187 N CB 0.981 39.471 38.487 0.005 0.000 1.092 187 N HN 0.687 nan 8.380 nan 0.000 0.448 188 K N 0.892 121.287 120.400 -0.008 0.000 2.400 188 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 188 K C 0.116 176.714 176.600 -0.003 0.000 1.033 188 K CA 0.550 56.834 56.287 -0.006 0.000 1.021 188 K CB 0.299 32.770 32.500 -0.050 0.000 0.808 188 K HN 0.369 nan 8.250 nan 0.000 0.505 189 L N -0.883 120.328 121.223 -0.021 0.000 2.354 189 L HA 0.217 4.557 4.340 -0.000 0.000 0.264 189 L C 1.188 178.059 176.870 0.001 0.000 1.008 189 L CA -0.519 54.325 54.840 0.007 0.000 0.819 189 L CB 1.856 43.915 42.059 -0.000 0.000 1.339 189 L HN -0.205 nan 8.230 nan 0.000 0.420 190 T N -1.319 113.244 114.554 0.015 0.000 3.067 190 T HA -0.023 4.326 4.350 -0.000 0.000 0.257 190 T C 0.943 175.638 174.700 -0.008 0.000 1.105 190 T CA 0.997 63.076 62.100 -0.034 0.000 1.104 190 T CB -0.158 68.704 68.868 -0.012 0.000 0.925 190 T HN 0.587 nan 8.240 nan 0.000 0.498 191 N N -0.225 118.493 118.700 0.029 0.000 2.380 191 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 191 N C 0.996 176.532 175.510 0.044 0.000 1.158 191 N CA -0.347 52.726 53.050 0.039 0.000 0.878 191 N CB -0.056 38.468 38.487 0.062 0.000 1.138 191 N HN 0.327 nan 8.380 nan 0.000 0.509 192 c N -0.337 118.275 118.600 0.021 0.000 2.432 192 c HA -0.056 4.514 4.570 -0.000 0.000 0.282 192 c C 2.316 176.411 174.090 0.008 0.000 1.388 192 c CA 0.286 56.624 56.329 0.014 0.000 1.777 192 c CB -0.753 41.745 42.510 -0.020 0.000 1.882 192 c HN 0.590 nan 8.230 nan 0.000 0.520 193 D N 1.202 121.603 120.400 0.001 0.000 2.104 193 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 193 D C 2.278 178.579 176.300 0.003 0.000 0.994 193 D CA 2.161 56.158 54.000 -0.006 0.000 0.830 193 D CB -0.047 40.745 40.800 -0.012 0.000 0.959 193 D HN 0.580 nan 8.370 nan 0.000 0.452 194 S N -0.131 115.577 115.700 0.013 0.000 2.414 194 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 194 S C 2.500 177.117 174.600 0.030 0.000 1.022 194 S CA 0.164 58.374 58.200 0.017 0.000 0.958 194 S CB -0.584 62.627 63.200 0.018 0.000 0.797 194 S HN 0.273 nan 8.310 nan 0.000 0.493 195 L N 0.702 121.957 121.223 0.053 0.000 2.042 195 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 195 L C 2.442 179.348 176.870 0.061 0.000 1.076 195 L CA 0.938 55.830 54.840 0.086 0.000 0.749 195 L CB -0.580 41.579 42.059 0.167 0.000 0.893 195 L HN 0.326 nan 8.230 nan 0.000 0.432 196 L N 0.409 121.652 121.223 0.033 0.000 2.217 196 L HA -0.143 4.196 4.340 -0.000 0.000 0.211 196 L C 2.567 179.440 176.870 0.005 0.000 1.107 196 L CA 1.537 56.383 54.840 0.011 0.000 0.783 196 L CB -0.968 41.082 42.059 -0.014 0.000 0.919 196 L HN 0.460 nan 8.230 nan 0.000 0.442 197 K N -0.206 120.197 120.400 0.005 0.000 2.155 197 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 197 K C 1.689 178.290 176.600 0.002 0.000 1.052 197 K CA 1.098 57.385 56.287 0.000 0.000 0.948 197 K CB -0.046 32.453 32.500 -0.001 0.000 0.728 197 K HN 0.363 nan 8.250 nan 0.000 0.448 198 Q N 0.254 120.058 119.800 0.007 0.000 2.204 198 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 198 Q C 1.160 177.162 176.000 0.003 0.000 0.946 198 Q CA 0.580 56.384 55.803 0.003 0.000 0.859 198 Q CB 0.566 29.304 28.738 0.001 0.000 0.946 198 Q HN 0.270 nan 8.270 nan 0.000 0.474 199 S N -0.541 115.167 115.700 0.013 0.000 2.993 199 S HA 0.571 5.041 4.470 -0.000 0.000 0.281 199 S C -0.715 173.893 174.600 0.014 0.000 1.033 199 S CA -0.070 58.139 58.200 0.016 0.000 0.950 199 S CB 1.248 64.467 63.200 0.031 0.000 1.349 199 S HN 0.300 nan 8.310 nan 0.000 0.652 200 S N -1.069 114.642 115.700 0.019 0.000 2.776 200 S HA 0.399 4.869 4.470 -0.000 0.000 0.292 200 S C 0.079 174.680 174.600 0.002 0.000 1.187 200 S CA -0.373 57.829 58.200 0.004 0.000 0.834 200 S CB 0.578 63.778 63.200 -0.000 0.000 1.199 200 S HN 0.722 nan 8.310 nan 0.000 0.514 201 c N 0.900 119.483 118.600 -0.030 0.000 2.576 201 c HA 0.255 4.825 4.570 -0.000 0.000 0.267 201 c C 2.371 176.453 174.090 -0.013 0.000 1.364 201 c CA 0.054 56.348 56.329 -0.058 0.000 1.723 201 c CB -2.064 40.362 42.510 -0.140 0.000 1.778 201 c HN 0.855 nan 8.230 nan 0.000 0.572 202 Q N 0.721 120.527 119.800 0.010 0.000 2.291 202 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 202 Q C 0.606 176.632 176.000 0.044 0.000 0.970 202 Q CA 0.780 56.599 55.803 0.026 0.000 0.876 202 Q CB 0.014 28.765 28.738 0.022 0.000 0.935 202 Q HN 0.574 nan 8.270 nan 0.000 0.455 203 D N 0.346 120.779 120.400 0.056 0.000 2.325 203 D HA -0.022 4.617 4.640 -0.000 0.000 0.251 203 D C -0.068 176.301 176.300 0.115 0.000 1.196 203 D CA -0.124 53.932 54.000 0.094 0.000 0.866 203 D CB 1.030 41.902 40.800 0.121 0.000 1.101 203 D HN -0.062 nan 8.370 nan 0.000 0.476 204 D N 2.870 123.341 120.400 0.117 0.000 2.221 204 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 204 D C 1.511 177.886 176.300 0.126 0.000 0.982 204 D CA 0.681 54.745 54.000 0.108 0.000 0.857 204 D CB -0.229 40.630 40.800 0.099 0.000 0.934 204 D HN 0.636 nan 8.370 nan 0.000 0.475 205 W N 1.286 122.590 121.300 0.008 0.000 2.358 205 W HA -0.147 4.513 4.660 0.000 0.000 0.303 205 W C 1.859 178.377 176.519 -0.003 0.000 1.208 205 W CA 0.982 58.331 57.345 0.007 0.000 1.274 205 W CB -0.034 29.428 29.460 0.003 0.000 1.138 205 W HN -0.157 nan 8.180 nan 0.000 0.515 206 I N 0.923 121.625 120.570 0.221 0.000 2.252 206 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 206 I C 2.144 178.172 176.117 -0.147 0.000 1.102 206 I CA 1.620 62.943 61.300 0.038 0.000 1.385 206 I CB -1.531 36.541 38.000 0.120 0.000 1.064 206 I HN 0.085 nan 8.210 nan 0.000 0.414 207 K N 0.725 121.062 120.400 -0.104 0.000 2.057 207 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 207 K C 2.269 178.813 176.600 -0.093 0.000 1.049 207 K CA 1.614 57.812 56.287 -0.148 0.000 0.931 207 K CB -0.145 32.345 32.500 -0.017 0.000 0.714 207 K HN 0.200 nan 8.250 nan 0.000 0.440 208 S N 1.146 116.780 115.700 -0.110 0.000 2.406 208 S HA -0.020 4.449 4.470 -0.000 0.000 0.228 208 S C 1.466 175.935 174.600 -0.218 0.000 1.020 208 S CA 0.875 59.003 58.200 -0.120 0.000 0.965 208 S CB -0.071 63.051 63.200 -0.131 0.000 0.798 208 S HN 0.312 nan 8.310 nan 0.000 0.488 209 N N -0.038 118.419 118.700 -0.406 0.000 2.388 209 N HA 0.104 4.844 4.740 -0.000 0.000 0.176 209 N C -0.138 175.209 175.510 -0.272 0.000 1.062 209 N CA 0.455 53.240 53.050 -0.441 0.000 0.895 209 N CB 0.332 38.282 38.487 -0.896 0.000 1.018 209 N HN 0.286 nan 8.380 nan 0.000 0.456 210 c N 2.125 120.583 118.600 -0.236 0.000 3.163 210 c HA 0.273 4.842 4.570 -0.000 0.000 0.228 210 c C -1.230 172.754 174.090 -0.176 0.000 1.593 210 c CA -1.100 55.132 56.329 -0.162 0.000 1.489 210 c CB 0.768 43.192 42.510 -0.143 0.000 2.294 210 c HN 0.241 nan 8.230 nan 0.000 0.508 211 P HA -0.121 nan 4.420 nan 0.000 0.218 211 P C 1.475 178.751 177.300 -0.040 0.000 1.149 211 P CA 1.766 64.844 63.100 -0.036 0.000 0.817 211 P CB 0.364 32.173 31.700 0.181 0.000 0.785 212 A N 0.270 123.060 122.820 -0.049 0.000 1.897 212 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 212 A C 2.477 180.008 177.584 -0.089 0.000 1.181 212 A CA 1.793 53.792 52.037 -0.064 0.000 0.620 212 A CB -1.362 17.588 19.000 -0.084 0.000 0.821 212 A HN 0.163 nan 8.150 nan 0.000 0.443 213 S N -1.092 114.539 115.700 -0.114 0.000 2.402 213 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 213 S C 1.852 176.347 174.600 -0.175 0.000 1.021 213 S CA 1.320 59.451 58.200 -0.115 0.000 0.974 213 S CB -0.492 62.650 63.200 -0.096 0.000 0.800 213 S HN 0.717 nan 8.310 nan 0.000 0.484 214 c N 0.301 118.706 118.600 -0.326 0.000 2.505 214 c HA 0.204 4.774 4.570 -0.000 0.000 0.279 214 c C 1.799 175.606 174.090 -0.472 0.000 1.316 214 c CA 0.004 56.026 56.329 -0.511 0.000 1.720 214 c CB -1.257 40.719 42.510 -0.891 0.000 2.050 214 c HN 0.550 nan 8.230 nan 0.000 0.493 215 F N -0.464 119.461 119.950 -0.042 0.000 2.727 215 F HA 0.261 4.788 4.527 -0.000 0.000 0.302 215 F C 1.016 176.783 175.800 -0.054 0.000 1.097 215 F CA -0.602 57.371 58.000 -0.045 0.000 1.330 215 F CB -0.718 38.254 39.000 -0.047 0.000 1.084 215 F HN 0.068 nan 8.300 nan 0.000 0.578 216 c N 1.706 120.338 118.600 0.053 0.000 2.223 216 c HA 0.553 5.123 4.570 -0.000 0.000 0.324 216 c C 0.649 174.735 174.090 -0.008 0.000 1.196 216 c CA -0.743 55.591 56.329 0.007 0.000 1.628 216 c CB -0.800 41.686 42.510 -0.039 0.000 2.229 216 c HN 0.111 nan 8.230 nan 0.000 0.486 217 R N 3.089 123.590 120.500 0.001 0.000 2.198 217 R HA 0.239 4.579 4.340 -0.000 0.000 0.339 217 R C 0.538 176.827 176.300 -0.017 0.000 1.020 217 R CA 0.235 56.331 56.100 -0.006 0.000 0.864 217 R CB -0.335 29.968 30.300 0.005 0.000 1.105 217 R HN 0.857 nan 8.270 nan 0.000 0.463 218 N N 2.288 120.975 118.700 -0.021 0.000 2.758 218 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 218 N C -1.013 174.478 175.510 -0.031 0.000 1.076 218 N CA 0.652 53.687 53.050 -0.024 0.000 0.696 218 N CB -0.199 38.276 38.487 -0.021 0.000 0.979 218 N HN 0.368 nan 8.380 nan 0.000 0.550 219 K N 0.718 121.097 120.400 -0.035 0.000 2.328 219 K HA 0.448 4.767 4.320 -0.000 0.000 0.246 219 K C 0.051 176.633 176.600 -0.031 0.000 0.955 219 K CA -0.838 55.419 56.287 -0.049 0.000 0.817 219 K CB 1.702 34.160 32.500 -0.070 0.000 1.208 219 K HN -0.013 nan 8.250 nan 0.000 0.432 220 I N 3.860 124.417 120.570 -0.022 0.000 2.452 220 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 220 I C 0.842 177.002 176.117 0.072 0.000 1.079 220 I CA 0.039 61.363 61.300 0.041 0.000 1.387 220 I CB -0.473 37.573 38.000 0.077 0.000 1.404 220 I HN 0.412 nan 8.210 nan 0.000 0.522 221 I N 0.000 120.636 120.570 0.110 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.378 61.300 0.130 0.000 1.566 221 I CB 0.000 38.027 38.000 0.045 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494