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 2ibz_1_E DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.614 176.600 0.024 0.000 0.988 31 K CA 0.000 56.296 56.287 0.014 0.000 0.838 31 K CB 0.000 32.503 32.500 0.006 0.000 1.064 32 S N 0.933 116.660 115.700 0.045 0.000 2.499 32 S HA 0.082 4.552 4.470 0.001 0.000 0.275 32 S C 1.258 175.889 174.600 0.052 0.000 1.257 32 S CA 0.210 58.458 58.200 0.080 0.000 1.050 32 S CB 0.763 64.048 63.200 0.141 0.000 0.937 32 S HN 0.613 nan 8.310 nan 0.000 0.490 33 T N 3.242 117.784 114.554 -0.020 0.000 2.929 33 T HA -0.123 4.227 4.350 0.001 0.000 0.271 33 T C 1.164 175.778 174.700 -0.143 0.000 1.085 33 T CA 1.152 63.180 62.100 -0.120 0.000 1.125 33 T CB -0.594 68.142 68.868 -0.219 0.000 0.874 33 T HN 0.760 nan 8.240 nan 0.000 0.494 34 Y N 1.422 121.732 120.300 0.016 0.000 2.509 34 Y HA 0.212 4.763 4.550 0.001 0.000 0.293 34 Y C 1.551 177.464 175.900 0.022 0.000 1.133 34 Y CA -0.000 58.111 58.100 0.019 0.000 1.283 34 Y CB -0.054 38.415 38.460 0.014 0.000 1.001 34 Y HN 0.009 nan 8.280 nan 0.000 0.555 35 R N 1.389 121.977 120.500 0.147 0.000 2.593 35 R HA 0.156 4.496 4.340 0.001 0.000 0.282 35 R C -0.276 176.063 176.300 0.064 0.000 1.300 35 R CA -0.033 56.123 56.100 0.093 0.000 1.221 35 R CB -0.264 30.076 30.300 0.067 0.000 1.157 35 R HN 0.026 nan 8.270 nan 0.000 0.555 36 T N 5.799 120.401 114.554 0.081 0.000 2.867 36 T HA 0.088 4.439 4.350 0.001 0.000 0.297 36 T C -1.309 173.427 174.700 0.060 0.000 0.989 36 T CA -0.754 61.402 62.100 0.093 0.000 1.159 36 T CB 0.402 69.355 68.868 0.142 0.000 0.928 36 T HN 0.371 nan 8.240 nan 0.000 0.538 37 P HA -0.006 nan 4.420 nan 0.000 0.271 37 P C 0.016 177.204 177.300 -0.186 0.000 1.233 37 P CA -0.480 62.541 63.100 -0.132 0.000 0.795 37 P CB 0.513 32.069 31.700 -0.241 0.000 0.936 38 N N 0.602 119.171 118.700 -0.219 0.000 2.470 38 N HA 0.050 4.790 4.740 0.001 0.000 0.268 38 N C -0.522 174.817 175.510 -0.285 0.000 1.136 38 N CA -0.083 52.876 53.050 -0.152 0.000 0.961 38 N CB 0.023 38.457 38.487 -0.088 0.000 1.067 38 N HN 0.270 nan 8.380 nan 0.000 0.468 39 F N 1.398 121.350 119.950 0.003 0.000 2.724 39 F HA 0.205 4.733 4.527 0.001 0.000 0.310 39 F C 1.281 177.081 175.800 0.002 0.000 1.107 39 F CA -0.605 57.397 58.000 0.002 0.000 1.218 39 F CB 0.643 39.645 39.000 0.003 0.000 1.042 39 F HN 0.406 nan 8.300 nan 0.000 0.540 40 D N 0.981 121.464 120.400 0.139 0.000 2.172 40 D HA -0.229 4.411 4.640 0.001 0.000 0.196 40 D C 1.957 178.299 176.300 0.069 0.000 0.999 40 D CA 1.881 55.933 54.000 0.087 0.000 0.856 40 D CB -0.294 40.535 40.800 0.049 0.000 0.934 40 D HN 0.437 nan 8.370 nan 0.000 0.453 41 D N 0.204 120.640 120.400 0.060 0.000 2.264 41 D HA -0.097 4.543 4.640 0.001 0.000 0.208 41 D C 1.846 178.180 176.300 0.058 0.000 0.966 41 D CA 0.586 54.612 54.000 0.044 0.000 0.864 41 D CB -0.112 40.704 40.800 0.026 0.000 0.933 41 D HN 0.196 nan 8.370 nan 0.000 0.499 42 V N 0.641 120.614 119.914 0.098 0.000 2.672 42 V HA 0.082 4.203 4.120 0.001 0.000 0.242 42 V C 1.547 177.679 176.094 0.064 0.000 1.059 42 V CA 0.008 62.365 62.300 0.094 0.000 1.081 42 V CB -0.057 31.863 31.823 0.161 0.000 0.752 42 V HN 0.089 nan 8.190 nan 0.000 0.472 43 L N 2.580 123.849 121.223 0.076 0.000 2.453 43 L HA 0.148 4.488 4.340 0.001 0.000 0.272 43 L C 0.547 177.434 176.870 0.028 0.000 1.182 43 L CA 0.248 55.111 54.840 0.039 0.000 0.858 43 L CB 0.320 42.407 42.059 0.047 0.000 1.120 43 L HN 0.374 nan 8.230 nan 0.000 0.474 44 K N 2.279 122.688 120.400 0.014 0.000 2.143 44 K HA 0.241 4.561 4.320 0.001 0.000 0.272 44 K C -0.340 176.268 176.600 0.013 0.000 1.001 44 K CA -0.732 55.563 56.287 0.014 0.000 0.915 44 K CB 1.313 33.820 32.500 0.012 0.000 1.047 44 K HN 0.410 nan 8.250 nan 0.000 0.458 45 E N 2.800 123.009 120.200 0.014 0.000 1.939 45 E HA -0.071 4.279 4.350 0.001 0.000 0.259 45 E C -0.493 176.112 176.600 0.009 0.000 1.259 45 E CA -0.140 56.267 56.400 0.012 0.000 0.971 45 E CB -0.071 29.636 29.700 0.012 0.000 1.055 45 E HN 0.419 nan 8.360 nan 0.000 0.420 46 N N 4.317 123.021 118.700 0.006 0.000 2.383 46 N HA -0.073 4.667 4.740 0.001 0.000 0.295 46 N C -0.177 175.333 175.510 0.001 0.000 1.281 46 N CA 0.379 53.430 53.050 0.002 0.000 1.048 46 N CB 0.151 38.636 38.487 -0.002 0.000 1.455 46 N HN 0.571 nan 8.380 nan 0.000 0.488 47 N N 0.472 119.173 118.700 0.001 0.000 2.332 47 N HA -0.029 4.711 4.740 0.001 0.000 0.190 47 N C -0.648 174.859 175.510 -0.004 0.000 1.117 47 N CA 0.124 53.174 53.050 -0.000 0.000 0.883 47 N CB 0.817 39.305 38.487 0.002 0.000 1.089 47 N HN 0.367 nan 8.380 nan 0.000 0.480 48 D N 0.613 121.010 120.400 -0.004 0.000 2.420 48 D HA 0.387 5.027 4.640 0.001 0.000 0.255 48 D C 0.596 176.888 176.300 -0.013 0.000 1.185 48 D CA -0.386 53.607 54.000 -0.011 0.000 0.904 48 D CB 1.409 42.204 40.800 -0.009 0.000 1.102 48 D HN 0.061 nan 8.370 nan 0.000 0.534 49 A N 3.450 126.259 122.820 -0.018 0.000 1.865 49 A HA -0.156 4.164 4.320 0.001 0.000 0.217 49 A C 1.124 178.687 177.584 -0.035 0.000 1.191 49 A CA 1.225 53.248 52.037 -0.023 0.000 0.623 49 A CB -0.041 18.945 19.000 -0.022 0.000 0.826 49 A HN 0.530 nan 8.150 nan 0.000 0.444 50 D N -0.624 119.749 120.400 -0.046 0.000 2.881 50 D HA 0.107 4.748 4.640 0.001 0.000 0.240 50 D C 1.022 177.276 176.300 -0.075 0.000 1.249 50 D CA -0.061 53.896 54.000 -0.072 0.000 0.839 50 D CB 0.489 41.243 40.800 -0.076 0.000 1.042 50 D HN 0.220 nan 8.370 nan 0.000 0.475 51 K N 0.712 121.089 120.400 -0.037 0.000 2.021 51 K HA -0.015 4.305 4.320 0.001 0.000 0.205 51 K C 1.987 178.632 176.600 0.075 0.000 1.047 51 K CA 0.729 57.018 56.287 0.003 0.000 0.943 51 K CB -0.484 32.047 32.500 0.050 0.000 0.725 51 K HN 0.250 nan 8.250 nan 0.000 0.439 52 G N 1.071 109.907 108.800 0.059 0.000 2.422 52 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 52 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 52 G C 1.698 176.595 174.900 -0.005 0.000 1.140 52 G CA 0.611 45.757 45.100 0.076 0.000 0.775 52 G HN 0.309 nan 8.290 nan 0.000 0.545 53 R N 0.433 120.850 120.500 -0.139 0.000 2.066 53 R HA -0.045 4.296 4.340 0.001 0.000 0.232 53 R C 2.589 178.648 176.300 -0.401 0.000 1.131 53 R CA 1.714 57.572 56.100 -0.402 0.000 0.955 53 R CB -0.339 29.699 30.300 -0.437 0.000 0.851 53 R HN 0.304 nan 8.270 nan 0.000 0.432 54 S N -0.120 115.461 115.700 -0.199 0.000 2.382 54 S HA -0.130 4.341 4.470 0.001 0.000 0.228 54 S C 1.585 176.184 174.600 -0.003 0.000 1.027 54 S CA 1.090 59.220 58.200 -0.117 0.000 0.991 54 S CB -0.353 62.737 63.200 -0.184 0.000 0.823 54 S HN 0.365 nan 8.310 nan 0.000 0.469 55 Y N 1.729 122.043 120.300 0.023 0.000 2.163 55 Y HA -0.010 4.541 4.550 0.001 0.000 0.288 55 Y C 2.653 178.645 175.900 0.154 0.000 1.136 55 Y CA 0.453 58.609 58.100 0.093 0.000 1.147 55 Y CB -0.969 37.515 38.460 0.041 0.000 0.987 55 Y HN 0.249 nan 8.280 nan 0.000 0.509 56 A N -0.702 122.273 122.820 0.257 0.000 1.877 56 A HA -0.205 4.116 4.320 0.001 0.000 0.216 56 A C 1.894 179.699 177.584 0.368 0.000 1.186 56 A CA 1.655 53.836 52.037 0.241 0.000 0.620 56 A CB -1.204 17.893 19.000 0.161 0.000 0.822 56 A HN 0.479 nan 8.150 nan 0.000 0.443 57 Y N -1.646 118.721 120.300 0.111 0.000 2.352 57 Y HA -0.076 4.475 4.550 0.001 0.000 0.292 57 Y C 2.047 177.998 175.900 0.085 0.000 1.136 57 Y CA 0.206 58.352 58.100 0.076 0.000 1.227 57 Y CB -1.090 37.408 38.460 0.063 0.000 0.991 57 Y HN 0.475 nan 8.280 nan 0.000 0.545 58 F N -0.115 119.950 119.950 0.192 0.000 2.163 58 F HA -0.184 4.343 4.527 0.001 0.000 0.297 58 F C 2.062 177.925 175.800 0.105 0.000 1.094 58 F CA 1.210 59.278 58.000 0.114 0.000 1.290 58 F CB -0.209 38.840 39.000 0.081 0.000 1.017 58 F HN -0.146 nan 8.300 nan 0.000 0.483 59 M N -0.060 119.588 119.600 0.079 0.000 2.067 59 M HA -0.155 4.326 4.480 0.001 0.000 0.260 59 M C 2.298 178.548 176.300 -0.084 0.000 1.069 59 M CA 1.316 56.607 55.300 -0.014 0.000 1.117 59 M CB -1.524 31.151 32.600 0.126 0.000 1.334 59 M HN 0.071 nan 8.290 nan 0.000 0.407 60 V N 0.494 120.404 119.914 -0.006 0.000 2.332 60 V HA -0.210 3.911 4.120 0.001 0.000 0.248 60 V C 2.658 178.693 176.094 -0.098 0.000 1.055 60 V CA 2.148 64.428 62.300 -0.033 0.000 1.038 60 V CB -1.673 30.148 31.823 -0.003 0.000 0.651 60 V HN 0.604 nan 8.190 nan 0.000 0.450 61 G N -0.728 107.993 108.800 -0.132 0.000 2.408 61 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 61 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 61 G C 1.737 176.502 174.900 -0.225 0.000 1.150 61 G CA 0.935 45.938 45.100 -0.162 0.000 0.776 61 G HN 0.608 nan 8.290 nan 0.000 0.542 62 A N 0.385 122.979 122.820 -0.375 0.000 1.930 62 A HA 0.122 4.442 4.320 0.001 0.000 0.217 62 A C 2.310 179.788 177.584 -0.178 0.000 1.175 62 A CA 1.719 53.547 52.037 -0.348 0.000 0.627 62 A CB -0.336 18.336 19.000 -0.548 0.000 0.815 62 A HN 0.400 nan 8.150 nan 0.000 0.443 63 M N -0.216 119.299 119.600 -0.142 0.000 2.175 63 M HA -0.069 4.412 4.480 0.001 0.000 0.264 63 M C 1.988 178.246 176.300 -0.069 0.000 1.063 63 M CA 1.776 57.027 55.300 -0.081 0.000 1.119 63 M CB -0.313 32.252 32.600 -0.058 0.000 1.377 63 M HN 0.387 nan 8.290 nan 0.000 0.415 64 G N 0.779 109.531 108.800 -0.080 0.000 2.422 64 G HA2 -0.172 3.789 3.960 0.001 0.000 0.218 64 G HA3 -0.172 3.789 3.960 0.001 0.000 0.218 64 G C 1.384 176.249 174.900 -0.058 0.000 1.140 64 G CA 0.499 45.560 45.100 -0.065 0.000 0.775 64 G HN 0.419 nan 8.290 nan 0.000 0.545 65 L N 0.412 121.593 121.223 -0.071 0.000 2.023 65 L HA 0.189 4.530 4.340 0.001 0.000 0.205 65 L C 2.747 179.593 176.870 -0.040 0.000 1.073 65 L CA 1.400 56.207 54.840 -0.055 0.000 0.745 65 L CB -0.955 41.063 42.059 -0.068 0.000 0.900 65 L HN 0.212 nan 8.230 nan 0.000 0.435 66 L N -0.559 120.637 121.223 -0.044 0.000 2.191 66 L HA -0.168 4.172 4.340 0.001 0.000 0.212 66 L C 2.525 179.383 176.870 -0.020 0.000 1.103 66 L CA 0.824 55.647 54.840 -0.027 0.000 0.769 66 L CB -0.448 41.596 42.059 -0.026 0.000 0.908 66 L HN 0.225 nan 8.230 nan 0.000 0.438 67 S N -0.743 114.942 115.700 -0.025 0.000 2.355 67 S HA -0.141 4.330 4.470 0.001 0.000 0.222 67 S C 2.215 176.807 174.600 -0.014 0.000 1.031 67 S CA 1.453 59.642 58.200 -0.018 0.000 0.993 67 S CB -0.058 63.129 63.200 -0.023 0.000 0.859 67 S HN 0.356 nan 8.310 nan 0.000 0.453 68 S N 1.817 117.505 115.700 -0.019 0.000 2.383 68 S HA -0.069 4.401 4.470 0.001 0.000 0.229 68 S C 2.197 176.792 174.600 -0.008 0.000 1.030 68 S CA 1.044 59.235 58.200 -0.015 0.000 1.002 68 S CB -0.472 62.716 63.200 -0.020 0.000 0.829 68 S HN 0.595 nan 8.310 nan 0.000 0.467 69 A N 1.409 124.224 122.820 -0.008 0.000 1.930 69 A HA 0.152 4.472 4.320 0.001 0.000 0.217 69 A C 2.311 179.897 177.584 0.004 0.000 1.175 69 A CA 1.560 53.596 52.037 -0.002 0.000 0.627 69 A CB -1.291 17.706 19.000 -0.004 0.000 0.815 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 G N -0.380 108.422 108.800 0.003 0.000 2.404 70 G HA2 0.023 3.984 3.960 0.001 0.000 0.215 70 G HA3 0.023 3.984 3.960 0.001 0.000 0.215 70 G C 1.759 176.671 174.900 0.020 0.000 1.174 70 G CA 1.371 46.478 45.100 0.011 0.000 0.780 70 G HN 0.758 nan 8.290 nan 0.000 0.537 71 A N 0.678 123.506 122.820 0.013 0.000 1.902 71 A HA -0.030 4.290 4.320 0.001 0.000 0.217 71 A C 2.208 179.807 177.584 0.025 0.000 1.181 71 A CA 2.182 54.229 52.037 0.016 0.000 0.623 71 A CB -0.432 18.569 19.000 0.001 0.000 0.818 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 K N -0.321 120.090 120.400 0.017 0.000 2.026 72 K HA -0.117 4.203 4.320 0.001 0.000 0.208 72 K C 2.246 178.865 176.600 0.031 0.000 1.048 72 K CA 1.655 57.953 56.287 0.019 0.000 0.929 72 K CB -0.226 32.279 32.500 0.010 0.000 0.713 72 K HN 0.398 nan 8.250 nan 0.000 0.439 73 S N 0.021 115.738 115.700 0.029 0.000 2.382 73 S HA -0.111 4.360 4.470 0.001 0.000 0.228 73 S C 1.823 176.457 174.600 0.056 0.000 1.027 73 S CA 1.738 59.956 58.200 0.030 0.000 0.991 73 S CB -0.301 62.911 63.200 0.019 0.000 0.823 73 S HN 0.461 nan 8.310 nan 0.000 0.469 74 T N 1.901 116.506 114.554 0.086 0.000 2.708 74 T HA -0.051 4.300 4.350 0.001 0.000 0.266 74 T C 1.943 176.810 174.700 0.278 0.000 1.037 74 T CA 1.244 63.450 62.100 0.177 0.000 1.146 74 T CB -0.417 68.553 68.868 0.170 0.000 0.865 74 T HN 0.190 nan 8.240 nan 0.000 0.435 75 V N 1.558 121.570 119.914 0.163 0.000 2.343 75 V HA -0.184 3.937 4.120 0.001 0.000 0.247 75 V C 2.457 178.638 176.094 0.145 0.000 1.051 75 V CA 1.735 64.120 62.300 0.143 0.000 1.036 75 V CB -0.615 31.242 31.823 0.056 0.000 0.654 75 V HN 0.547 nan 8.190 nan 0.000 0.451 76 E N -0.289 119.965 120.200 0.090 0.000 2.106 76 E HA -0.168 4.183 4.350 0.001 0.000 0.192 76 E C 2.294 178.919 176.600 0.041 0.000 0.984 76 E CA 1.653 58.086 56.400 0.054 0.000 0.806 76 E CB -0.271 29.446 29.700 0.027 0.000 0.750 76 E HN 0.577 nan 8.360 nan 0.000 0.458 77 T N 0.627 115.198 114.554 0.029 0.000 2.652 77 T HA -0.157 4.194 4.350 0.001 0.000 0.267 77 T C 1.477 176.099 174.700 -0.129 0.000 1.039 77 T CA 1.229 63.281 62.100 -0.080 0.000 1.153 77 T CB -0.352 68.420 68.868 -0.160 0.000 0.863 77 T HN 0.099 nan 8.240 nan 0.000 0.428 78 F N 0.670 120.614 119.950 -0.010 0.000 2.146 78 F HA 0.115 4.642 4.527 0.001 0.000 0.298 78 F C 2.242 178.035 175.800 -0.011 0.000 1.096 78 F CA 0.680 58.674 58.000 -0.011 0.000 1.275 78 F CB -0.449 38.545 39.000 -0.010 0.000 1.008 78 F HN 0.098 nan 8.300 nan 0.000 0.480 79 I N -0.278 120.394 120.570 0.169 0.000 2.226 79 I HA -0.290 3.881 4.170 0.001 0.000 0.245 79 I C 2.452 178.594 176.117 0.042 0.000 1.100 79 I CA 1.653 63.005 61.300 0.088 0.000 1.374 79 I CB -0.523 37.515 38.000 0.063 0.000 1.057 79 I HN 0.176 nan 8.210 nan 0.000 0.413 80 S N 0.064 115.775 115.700 0.020 0.000 2.481 80 S HA -0.121 4.350 4.470 0.001 0.000 0.231 80 S C 2.013 176.603 174.600 -0.017 0.000 0.996 80 S CA 0.892 59.089 58.200 -0.005 0.000 0.942 80 S CB -0.597 62.593 63.200 -0.017 0.000 0.768 80 S HN 0.544 nan 8.310 nan 0.000 0.520 81 S N 1.604 117.290 115.700 -0.023 0.000 2.474 81 S HA 0.071 4.542 4.470 0.001 0.000 0.235 81 S C 1.672 176.265 174.600 -0.011 0.000 0.997 81 S CA 0.793 58.973 58.200 -0.034 0.000 0.949 81 S CB -0.705 62.461 63.200 -0.057 0.000 0.766 81 S HN 0.543 nan 8.310 nan 0.000 0.517 82 M N 2.304 121.907 119.600 0.005 0.000 2.556 82 M HA 0.081 4.561 4.480 0.001 0.000 0.245 82 M C 0.852 177.148 176.300 -0.007 0.000 1.128 82 M CA 0.362 55.664 55.300 0.004 0.000 1.069 82 M CB -0.155 32.454 32.600 0.016 0.000 1.469 82 M HN 0.480 nan 8.290 nan 0.000 0.494 83 T N -0.694 113.853 114.554 -0.011 0.000 2.868 83 T HA 0.533 4.884 4.350 0.001 0.000 0.292 83 T C 0.482 175.168 174.700 -0.023 0.000 1.028 83 T CA -0.866 61.224 62.100 -0.017 0.000 1.059 83 T CB 1.084 69.942 68.868 -0.018 0.000 0.991 83 T HN 0.272 nan 8.240 nan 0.000 0.531 84 A N 2.957 125.760 122.820 -0.028 0.000 2.600 84 A HA 0.367 4.687 4.320 0.001 0.000 0.244 84 A C 1.170 178.734 177.584 -0.032 0.000 1.016 84 A CA 0.203 52.220 52.037 -0.033 0.000 0.778 84 A CB -1.095 17.881 19.000 -0.040 0.000 0.920 84 A HN 1.229 nan 8.150 nan 0.000 0.513 85 T N 0.640 115.175 114.554 -0.032 0.000 2.899 85 T HA 0.482 4.832 4.350 0.001 0.000 0.295 85 T C 1.477 176.158 174.700 -0.033 0.000 1.033 85 T CA -0.130 61.951 62.100 -0.031 0.000 1.084 85 T CB 1.263 70.114 68.868 -0.029 0.000 0.979 85 T HN 1.391 nan 8.240 nan 0.000 0.532 86 A N 1.886 124.688 122.820 -0.031 0.000 1.958 86 A HA -0.179 4.142 4.320 0.001 0.000 0.221 86 A C 2.029 179.594 177.584 -0.031 0.000 1.178 86 A CA 1.904 53.923 52.037 -0.030 0.000 0.642 86 A CB -0.892 18.091 19.000 -0.027 0.000 0.816 86 A HN 1.011 nan 8.150 nan 0.000 0.453 87 D N -0.111 120.270 120.400 -0.031 0.000 2.349 87 D HA -0.037 4.604 4.640 0.001 0.000 0.224 87 D C 1.233 177.511 176.300 -0.037 0.000 1.029 87 D CA 1.268 55.249 54.000 -0.031 0.000 0.879 87 D CB -0.364 40.419 40.800 -0.028 0.000 0.906 87 D HN 0.592 nan 8.370 nan 0.000 0.528 88 V N -2.377 117.512 119.914 -0.042 0.000 3.427 88 V HA 0.308 4.428 4.120 0.001 0.000 0.305 88 V C 1.022 177.078 176.094 -0.064 0.000 1.412 88 V CA -0.375 61.893 62.300 -0.052 0.000 1.086 88 V CB -0.600 31.192 31.823 -0.051 0.000 0.964 88 V HN -0.015 nan 8.190 nan 0.000 0.439 89 L N 2.671 123.860 121.223 -0.058 0.000 2.796 89 L HA 0.638 4.978 4.340 0.001 0.000 0.235 89 L C 0.972 177.802 176.870 -0.067 0.000 1.344 89 L CA 0.054 54.855 54.840 -0.064 0.000 1.245 89 L CB -0.128 41.900 42.059 -0.050 0.000 1.556 89 L HN 0.356 nan 8.230 nan 0.000 0.423 90 A N 1.170 123.941 122.820 -0.081 0.000 2.354 90 A HA 0.468 4.788 4.320 0.001 0.000 0.281 90 A C 0.095 177.618 177.584 -0.101 0.000 1.174 90 A CA -0.402 51.588 52.037 -0.079 0.000 0.828 90 A CB 0.253 19.206 19.000 -0.078 0.000 1.099 90 A HN 0.393 nan 8.150 nan 0.000 0.516 91 M N 3.479 123.038 119.600 -0.068 0.000 2.725 91 M HA 0.360 4.840 4.480 0.001 0.000 0.322 91 M C 0.652 176.934 176.300 -0.029 0.000 1.393 91 M CA 0.118 55.386 55.300 -0.054 0.000 1.452 91 M CB -0.103 32.489 32.600 -0.013 0.000 1.242 91 M HN 0.780 nan 8.290 nan 0.000 0.487 92 A N 3.020 125.790 122.820 -0.084 0.000 2.346 92 A HA 0.658 4.978 4.320 0.001 0.000 0.252 92 A C -0.007 177.699 177.584 0.202 0.000 1.089 92 A CA -0.318 51.711 52.037 -0.014 0.000 0.797 92 A CB 0.412 19.317 19.000 -0.159 0.000 1.047 92 A HN 0.598 nan 8.150 nan 0.000 0.494 93 K N 0.084 120.622 120.400 0.230 0.000 2.690 93 K HA 0.430 4.750 4.320 0.001 0.000 0.264 93 K C -1.824 174.876 176.600 0.167 0.000 1.040 93 K CA -0.196 56.233 56.287 0.236 0.000 0.946 93 K CB 1.530 34.100 32.500 0.118 0.000 1.268 93 K HN 0.743 nan 8.250 nan 0.000 0.473 94 V N 3.419 123.436 119.914 0.170 0.000 2.532 94 V HA 0.559 4.679 4.120 0.001 0.000 0.295 94 V C -0.908 175.172 176.094 -0.022 0.000 1.041 94 V CA -0.267 62.081 62.300 0.081 0.000 0.926 94 V CB 1.597 33.495 31.823 0.125 0.000 0.992 94 V HN 0.824 nan 8.190 nan 0.000 0.457 95 E N 4.460 124.645 120.200 -0.025 0.000 2.158 95 E HA 0.569 4.919 4.350 0.001 0.000 0.271 95 E C -1.396 175.163 176.600 -0.070 0.000 0.911 95 E CA -0.545 55.819 56.400 -0.059 0.000 0.767 95 E CB 2.221 31.898 29.700 -0.039 0.000 1.120 95 E HN 0.564 nan 8.360 nan 0.000 0.405 96 V N 3.097 122.943 119.914 -0.114 0.000 2.555 96 V HA 0.228 4.349 4.120 0.001 0.000 0.302 96 V C 0.086 176.095 176.094 -0.141 0.000 1.038 96 V CA -1.000 61.228 62.300 -0.120 0.000 0.887 96 V CB 1.729 33.458 31.823 -0.156 0.000 0.991 96 V HN 0.663 nan 8.190 nan 0.000 0.434 97 N N 3.524 122.159 118.700 -0.110 0.000 2.521 97 N HA 0.258 4.998 4.740 0.001 0.000 0.236 97 N C 0.916 176.334 175.510 -0.153 0.000 1.067 97 N CA -0.311 52.674 53.050 -0.108 0.000 0.939 97 N CB 0.926 39.378 38.487 -0.058 0.000 1.201 97 N HN 0.680 nan 8.380 nan 0.000 0.511 98 L N 2.666 123.729 121.223 -0.267 0.000 2.187 98 L HA -0.171 4.169 4.340 0.001 0.000 0.213 98 L C 2.445 179.216 176.870 -0.164 0.000 1.100 98 L CA 1.030 55.601 54.840 -0.448 0.000 0.765 98 L CB -0.325 41.211 42.059 -0.872 0.000 0.904 98 L HN 0.539 nan 8.230 nan 0.000 0.437 99 A N 0.010 122.787 122.820 -0.072 0.000 2.070 99 A HA -0.060 4.261 4.320 0.001 0.000 0.220 99 A C 2.466 180.067 177.584 0.030 0.000 1.159 99 A CA 1.511 53.554 52.037 0.010 0.000 0.656 99 A CB -0.433 18.572 19.000 0.008 0.000 0.800 99 A HN 0.404 nan 8.150 nan 0.000 0.453 100 A N -0.365 122.461 122.820 0.009 0.000 2.072 100 A HA 0.296 4.616 4.320 0.001 0.000 0.216 100 A C 0.913 178.535 177.584 0.063 0.000 1.156 100 A CA 0.113 52.168 52.037 0.029 0.000 0.701 100 A CB -0.311 18.695 19.000 0.010 0.000 0.816 100 A HN 0.455 nan 8.150 nan 0.000 0.458 101 I N 1.561 122.182 120.570 0.085 0.000 2.452 101 I HA 0.179 4.349 4.170 0.001 0.000 0.287 101 I C -2.093 174.168 176.117 0.241 0.000 1.079 101 I CA -1.884 59.515 61.300 0.166 0.000 1.387 101 I CB 0.704 38.845 38.000 0.235 0.000 1.404 101 I HN 0.063 nan 8.210 nan 0.000 0.522 102 P HA 0.008 nan 4.420 nan 0.000 0.285 102 P C 0.633 178.144 177.300 0.352 0.000 1.282 102 P CA -0.475 62.757 63.100 0.219 0.000 0.778 102 P CB 0.526 32.300 31.700 0.124 0.000 1.222 103 L N 0.299 121.615 121.223 0.154 0.000 1.882 103 L HA 0.086 4.426 4.340 0.001 0.000 0.222 103 L C 1.501 178.274 176.870 -0.160 0.000 1.095 103 L CA 2.329 57.115 54.840 -0.089 0.000 0.794 103 L CB -1.713 40.278 42.059 -0.114 0.000 0.886 103 L HN 0.439 nan 8.230 nan 0.000 0.429 104 G N 1.217 109.958 108.800 -0.098 0.000 3.636 104 G HA2 0.237 4.198 3.960 0.001 0.000 0.260 104 G HA3 0.237 4.198 3.960 0.001 0.000 0.260 104 G C -0.255 174.635 174.900 -0.016 0.000 1.014 104 G CA -0.327 44.728 45.100 -0.076 0.000 1.797 104 G HN 0.096 nan 8.290 nan 0.000 0.637 105 K N 0.424 120.854 120.400 0.050 0.000 2.328 105 K HA 0.312 4.632 4.320 0.001 0.000 0.246 105 K C -0.597 176.064 176.600 0.103 0.000 0.955 105 K CA -0.797 55.527 56.287 0.063 0.000 0.817 105 K CB 2.354 34.904 32.500 0.082 0.000 1.208 105 K HN 0.264 nan 8.250 nan 0.000 0.432 106 N N -0.048 118.690 118.700 0.063 0.000 2.430 106 N HA 0.403 5.144 4.740 0.001 0.000 0.292 106 N C -1.282 174.274 175.510 0.078 0.000 1.051 106 N CA -0.582 52.519 53.050 0.085 0.000 0.917 106 N CB 2.002 40.502 38.487 0.020 0.000 1.164 106 N HN 0.089 nan 8.380 nan 0.000 0.484 107 V N 2.954 122.929 119.914 0.102 0.000 2.656 107 V HA 0.517 4.637 4.120 0.001 0.000 0.307 107 V C -1.120 175.039 176.094 0.108 0.000 1.051 107 V CA -0.495 61.858 62.300 0.089 0.000 0.893 107 V CB 1.820 33.695 31.823 0.086 0.000 0.999 107 V HN 0.309 nan 8.190 nan 0.000 0.426 108 V N 6.847 126.830 119.914 0.114 0.000 2.448 108 V HA 0.713 4.833 4.120 0.001 0.000 0.295 108 V C -0.338 175.834 176.094 0.129 0.000 1.025 108 V CA -0.480 61.932 62.300 0.186 0.000 0.859 108 V CB 1.686 33.642 31.823 0.221 0.000 0.988 108 V HN 0.895 nan 8.190 nan 0.000 0.431 109 V N 1.560 121.547 119.914 0.121 0.000 2.841 109 V HA 0.646 4.766 4.120 0.001 0.000 0.310 109 V C -0.503 175.652 176.094 0.101 0.000 1.090 109 V CA -1.113 61.238 62.300 0.085 0.000 0.930 109 V CB 1.838 33.690 31.823 0.048 0.000 1.014 109 V HN 0.806 nan 8.190 nan 0.000 0.425 110 K N 2.675 123.131 120.400 0.093 0.000 2.298 110 K HA 0.402 4.723 4.320 0.001 0.000 0.280 110 K C -1.546 175.159 176.600 0.176 0.000 1.032 110 K CA -0.351 55.997 56.287 0.101 0.000 0.958 110 K CB 0.911 33.443 32.500 0.054 0.000 0.978 110 K HN 0.914 nan 8.250 nan 0.000 0.472 111 W N 5.234 126.510 121.300 -0.040 0.000 2.934 111 W HA 0.159 4.819 4.660 -0.001 0.000 0.333 111 W C -1.120 175.372 176.519 -0.046 0.000 1.035 111 W CA -0.221 57.098 57.345 -0.044 0.000 1.256 111 W CB 0.671 30.099 29.460 -0.054 0.000 1.306 111 W HN 0.831 nan 8.180 nan 0.000 0.430 112 Q N 4.555 124.008 119.800 -0.579 0.000 2.468 112 Q HA -0.210 4.130 4.340 0.001 0.000 0.289 112 Q C 1.352 177.151 176.000 -0.335 0.000 1.299 112 Q CA 1.653 57.092 55.803 -0.607 0.000 0.838 112 Q CB -1.404 26.686 28.738 -1.080 0.000 1.195 112 Q HN 1.454 nan 8.270 nan 0.000 0.456 113 G N -0.636 108.054 108.800 -0.184 0.000 2.220 113 G HA2 -0.373 3.587 3.960 0.001 0.000 0.269 113 G HA3 -0.373 3.587 3.960 0.001 0.000 0.269 113 G C 0.044 174.898 174.900 -0.077 0.000 0.977 113 G CA 1.028 46.062 45.100 -0.109 0.000 0.634 113 G HN 0.349 nan 8.290 nan 0.000 0.539 114 K N 1.551 121.908 120.400 -0.072 0.000 2.138 114 K HA 0.555 4.875 4.320 0.001 0.000 0.263 114 K C -2.514 174.105 176.600 0.032 0.000 0.965 114 K CA -2.044 54.230 56.287 -0.023 0.000 0.868 114 K CB 2.290 34.791 32.500 0.001 0.000 1.083 114 K HN 0.053 nan 8.250 nan 0.000 0.443 115 P HA 0.088 nan 4.420 nan 0.000 0.281 115 P C -0.751 176.488 177.300 -0.101 0.000 1.252 115 P CA -0.385 62.700 63.100 -0.024 0.000 0.778 115 P CB 1.014 32.686 31.700 -0.048 0.000 0.895 116 V N 5.682 125.605 119.914 0.015 0.000 2.384 116 V HA 0.315 4.435 4.120 0.001 0.000 0.287 116 V C 0.243 176.424 176.094 0.145 0.000 1.020 116 V CA -0.544 61.739 62.300 -0.027 0.000 0.850 116 V CB 0.588 32.386 31.823 -0.042 0.000 0.987 116 V HN 0.452 nan 8.190 nan 0.000 0.436 117 F N 5.435 125.312 119.950 -0.121 0.000 2.410 117 F HA 0.568 5.095 4.527 -0.000 0.000 0.348 117 F C 0.215 175.976 175.800 -0.066 0.000 1.106 117 F CA -0.687 57.256 58.000 -0.095 0.000 1.163 117 F CB 1.255 40.097 39.000 -0.263 0.000 1.129 117 F HN 0.279 nan 8.300 nan 0.000 0.516 118 I N 4.312 125.003 120.570 0.201 0.000 2.500 118 I HA 0.342 4.513 4.170 0.001 0.000 0.286 118 I C -0.587 175.691 176.117 0.268 0.000 1.063 118 I CA -0.590 60.812 61.300 0.169 0.000 1.062 118 I CB 2.320 40.367 38.000 0.077 0.000 1.223 118 I HN 0.551 nan 8.210 nan 0.000 0.435 119 R N 4.835 125.542 120.500 0.345 0.000 2.534 119 R HA 0.375 4.716 4.340 0.001 0.000 0.301 119 R C -0.854 175.686 176.300 0.400 0.000 0.961 119 R CA -0.651 55.661 56.100 0.354 0.000 0.871 119 R CB 1.476 31.994 30.300 0.363 0.000 1.170 119 R HN 0.682 nan 8.270 nan 0.000 0.446 120 H N 5.393 124.582 119.070 0.198 0.000 2.872 120 H HA 0.210 4.767 4.556 0.001 0.000 0.273 120 H C -0.421 174.820 175.328 -0.145 0.000 1.205 120 H CA -0.556 55.411 56.048 -0.133 0.000 1.342 120 H CB 0.391 30.116 29.762 -0.062 0.000 1.469 120 H HN 0.370 nan 8.280 nan 0.000 0.487 121 R N 2.354 122.789 120.500 -0.109 0.000 2.594 121 R HA 0.051 4.391 4.340 0.001 0.000 0.272 121 R C 0.495 176.643 176.300 -0.252 0.000 1.074 121 R CA 0.022 56.048 56.100 -0.124 0.000 1.105 121 R CB 0.764 31.048 30.300 -0.026 0.000 1.008 121 R HN 0.617 nan 8.270 nan 0.000 0.472 122 T N -0.656 113.794 114.554 -0.172 0.000 2.899 122 T HA 0.189 4.540 4.350 0.001 0.000 0.284 122 T C -1.873 172.759 174.700 -0.113 0.000 1.004 122 T CA -1.910 60.090 62.100 -0.166 0.000 1.043 122 T CB 1.499 70.315 68.868 -0.086 0.000 1.013 122 T HN 0.230 nan 8.240 nan 0.000 0.518 123 P HA -0.158 nan 4.420 nan 0.000 0.216 123 P C 1.512 178.733 177.300 -0.132 0.000 1.153 123 P CA 1.211 64.221 63.100 -0.150 0.000 0.858 123 P CB -0.047 31.530 31.700 -0.205 0.000 0.789 124 H N -0.477 118.561 119.070 -0.052 0.000 2.387 124 H HA -0.070 4.487 4.556 0.000 0.000 0.299 124 H C 1.874 177.188 175.328 -0.023 0.000 1.090 124 H CA 1.335 57.362 56.048 -0.035 0.000 1.332 124 H CB -0.242 29.498 29.762 -0.037 0.000 1.386 124 H HN 0.312 nan 8.280 nan 0.000 0.516 125 E N 0.262 120.516 120.200 0.089 0.000 2.072 125 E HA -0.088 4.262 4.350 0.001 0.000 0.191 125 E C 2.382 179.015 176.600 0.054 0.000 0.985 125 E CA 0.622 57.058 56.400 0.060 0.000 0.801 125 E CB 0.040 29.759 29.700 0.031 0.000 0.750 125 E HN 0.386 nan 8.360 nan 0.000 0.452 126 I N 1.123 121.706 120.570 0.022 0.000 2.264 126 I HA -0.336 3.835 4.170 0.001 0.000 0.248 126 I C 2.735 178.869 176.117 0.029 0.000 1.111 126 I CA 1.308 62.619 61.300 0.018 0.000 1.382 126 I CB -0.306 37.683 38.000 -0.020 0.000 1.060 126 I HN 0.193 nan 8.210 nan 0.000 0.418 127 Q N 1.137 120.952 119.800 0.026 0.000 2.083 127 Q HA -0.245 4.095 4.340 0.001 0.000 0.198 127 Q C 2.181 178.215 176.000 0.057 0.000 0.969 127 Q CA 1.514 57.338 55.803 0.034 0.000 0.838 127 Q CB -0.017 28.740 28.738 0.032 0.000 0.900 127 Q HN 0.465 nan 8.270 nan 0.000 0.436 128 E N -0.312 119.932 120.200 0.074 0.000 2.085 128 E HA -0.242 4.108 4.350 0.001 0.000 0.194 128 E C 1.754 178.405 176.600 0.086 0.000 0.994 128 E CA 1.157 57.605 56.400 0.080 0.000 0.801 128 E CB -0.139 29.610 29.700 0.083 0.000 0.743 128 E HN 0.486 nan 8.360 nan 0.000 0.453 129 A N 1.625 124.498 122.820 0.088 0.000 1.873 129 A HA -0.210 4.110 4.320 0.001 0.000 0.215 129 A C 1.739 179.370 177.584 0.079 0.000 1.186 129 A CA 1.729 53.824 52.037 0.096 0.000 0.616 129 A CB -0.733 18.329 19.000 0.105 0.000 0.823 129 A HN 0.514 nan 8.150 nan 0.000 0.442 130 N N -0.790 117.948 118.700 0.063 0.000 2.383 130 N HA 0.073 4.814 4.740 0.001 0.000 0.192 130 N C 0.230 175.767 175.510 0.046 0.000 1.141 130 N CA 0.919 54.000 53.050 0.052 0.000 0.851 130 N CB 0.070 38.583 38.487 0.042 0.000 0.976 130 N HN 0.119 nan 8.380 nan 0.000 0.465 131 S N -0.237 115.493 115.700 0.051 0.000 2.624 131 S HA 0.268 4.738 4.470 0.001 0.000 0.246 131 S C -0.366 174.264 174.600 0.051 0.000 1.072 131 S CA -0.649 57.579 58.200 0.046 0.000 1.045 131 S CB 0.348 63.575 63.200 0.045 0.000 0.851 131 S HN 0.106 nan 8.310 nan 0.000 0.480 132 V N 1.873 121.820 119.914 0.055 0.000 2.459 132 V HA 0.358 4.479 4.120 0.001 0.000 0.295 132 V C -0.255 175.867 176.094 0.045 0.000 1.029 132 V CA -1.073 61.262 62.300 0.058 0.000 0.874 132 V CB 1.729 33.594 31.823 0.070 0.000 0.985 132 V HN 0.208 nan 8.190 nan 0.000 0.438 133 D N 3.831 124.256 120.400 0.041 0.000 2.350 133 D HA 0.205 4.845 4.640 0.001 0.000 0.249 133 D C 1.175 177.492 176.300 0.028 0.000 1.119 133 D CA -0.320 53.699 54.000 0.032 0.000 0.886 133 D CB 1.097 41.914 40.800 0.029 0.000 1.195 133 D HN 0.361 nan 8.370 nan 0.000 0.437 134 M N 2.141 121.756 119.600 0.024 0.000 2.260 134 M HA -0.175 4.306 4.480 0.001 0.000 0.261 134 M C 2.031 178.340 176.300 0.016 0.000 1.066 134 M CA 1.040 56.352 55.300 0.020 0.000 1.082 134 M CB -1.478 31.133 32.600 0.019 0.000 1.388 134 M HN 0.558 nan 8.290 nan 0.000 0.419 135 S N 0.384 116.094 115.700 0.017 0.000 2.440 135 S HA -0.020 4.450 4.470 0.001 0.000 0.238 135 S C 1.747 176.355 174.600 0.013 0.000 1.010 135 S CA 1.056 59.264 58.200 0.014 0.000 0.972 135 S CB -0.505 62.704 63.200 0.016 0.000 0.774 135 S HN 0.482 nan 8.310 nan 0.000 0.501 136 A N 0.539 123.369 122.820 0.016 0.000 2.379 136 A HA 0.604 4.924 4.320 0.001 0.000 0.236 136 A C 0.385 177.963 177.584 -0.010 0.000 1.272 136 A CA -0.376 51.669 52.037 0.014 0.000 0.886 136 A CB -0.186 18.834 19.000 0.035 0.000 0.962 136 A HN 0.533 nan 8.150 nan 0.000 0.504 137 L N 0.128 121.346 121.223 -0.009 0.000 2.349 137 L HA 0.296 4.637 4.340 0.001 0.000 0.278 137 L C 1.206 178.067 176.870 -0.015 0.000 0.996 137 L CA -0.736 54.092 54.840 -0.021 0.000 0.825 137 L CB 1.925 43.981 42.059 -0.004 0.000 1.243 137 L HN 0.386 nan 8.230 nan 0.000 0.412 138 K N -0.263 120.121 120.400 -0.027 0.000 2.365 138 K HA -0.041 4.280 4.320 0.001 0.000 0.199 138 K C -0.124 176.473 176.600 -0.005 0.000 1.045 138 K CA 0.871 57.148 56.287 -0.017 0.000 0.962 138 K CB 0.237 32.720 32.500 -0.028 0.000 0.759 138 K HN 0.441 nan 8.250 nan 0.000 0.469 139 D N 1.594 121.994 120.400 0.000 0.000 2.400 139 D HA 0.265 4.906 4.640 0.001 0.000 0.272 139 D C -2.787 173.524 176.300 0.018 0.000 1.220 139 D CA -2.595 51.413 54.000 0.014 0.000 0.897 139 D CB 1.295 42.111 40.800 0.026 0.000 1.134 139 D HN -0.111 nan 8.370 nan 0.000 0.507 140 P HA 0.054 nan 4.420 nan 0.000 0.256 140 P C -0.895 176.420 177.300 0.025 0.000 1.189 140 P CA 0.433 63.544 63.100 0.019 0.000 0.808 140 P CB 0.270 31.979 31.700 0.015 0.000 0.793 141 Q N 1.174 120.992 119.800 0.031 0.000 2.309 141 Q HA 0.317 4.658 4.340 0.001 0.000 0.273 141 Q C -0.142 175.884 176.000 0.043 0.000 1.040 141 Q CA -0.747 55.078 55.803 0.036 0.000 0.834 141 Q CB 2.371 31.134 28.738 0.042 0.000 1.345 141 Q HN 0.370 nan 8.270 nan 0.000 0.414 142 T N -2.027 112.552 114.554 0.041 0.000 2.849 142 T HA 0.089 4.440 4.350 0.001 0.000 0.284 142 T C 0.698 175.432 174.700 0.057 0.000 1.004 142 T CA -0.283 61.844 62.100 0.046 0.000 1.021 142 T CB 0.975 69.867 68.868 0.039 0.000 1.013 142 T HN 0.634 nan 8.240 nan 0.000 0.527 143 D N 0.870 121.309 120.400 0.064 0.000 2.218 143 D HA -0.031 4.610 4.640 0.001 0.000 0.204 143 D C 2.140 178.488 176.300 0.079 0.000 0.976 143 D CA 1.364 55.411 54.000 0.079 0.000 0.853 143 D CB -0.410 40.439 40.800 0.081 0.000 0.939 143 D HN 0.717 nan 8.370 nan 0.000 0.481 144 A N -0.054 122.805 122.820 0.064 0.000 2.014 144 A HA -0.089 4.231 4.320 0.001 0.000 0.218 144 A C 1.830 179.449 177.584 0.058 0.000 1.163 144 A CA 1.112 53.187 52.037 0.062 0.000 0.652 144 A CB -0.209 18.819 19.000 0.047 0.000 0.808 144 A HN 0.130 nan 8.150 nan 0.000 0.449 145 D N -0.482 119.949 120.400 0.051 0.000 2.312 145 D HA -0.038 4.602 4.640 0.001 0.000 0.211 145 D C 1.908 178.239 176.300 0.051 0.000 0.964 145 D CA 0.777 54.802 54.000 0.042 0.000 0.877 145 D CB -0.014 40.808 40.800 0.036 0.000 0.924 145 D HN 0.495 nan 8.370 nan 0.000 0.515 146 R N -0.313 120.230 120.500 0.072 0.000 2.279 146 R HA 0.133 4.473 4.340 0.001 0.000 0.195 146 R C 0.598 176.984 176.300 0.143 0.000 0.905 146 R CA 0.106 56.261 56.100 0.092 0.000 1.044 146 R CB 1.296 31.649 30.300 0.089 0.000 1.056 146 R HN 0.020 nan 8.270 nan 0.000 0.535 147 V N -2.007 118.000 119.914 0.155 0.000 2.876 147 V HA 0.398 4.519 4.120 0.001 0.000 0.312 147 V C 0.115 176.336 176.094 0.211 0.000 1.085 147 V CA -1.022 61.420 62.300 0.238 0.000 0.945 147 V CB 2.731 34.697 31.823 0.239 0.000 1.017 147 V HN -0.065 nan 8.190 nan 0.000 0.428 148 K N 0.804 121.387 120.400 0.305 0.000 2.166 148 K HA 0.178 4.498 4.320 0.001 0.000 0.201 148 K C 0.016 176.750 176.600 0.222 0.000 1.052 148 K CA 0.911 57.346 56.287 0.246 0.000 0.969 148 K CB 0.222 32.901 32.500 0.300 0.000 0.761 148 K HN 0.854 nan 8.250 nan 0.000 0.459 149 D N 0.530 121.106 120.400 0.293 0.000 2.505 149 D HA 0.110 4.750 4.640 0.001 0.000 0.250 149 D C -2.032 174.363 176.300 0.157 0.000 1.164 149 D CA -2.507 51.577 54.000 0.140 0.000 0.870 149 D CB 1.743 42.546 40.800 0.005 0.000 1.160 149 D HN -0.174 nan 8.370 nan 0.000 0.549 150 P HA -0.208 nan 4.420 nan 0.000 0.221 150 P C 1.060 178.349 177.300 -0.017 0.000 1.141 150 P CA 0.951 64.077 63.100 0.044 0.000 0.794 150 P CB 0.503 32.210 31.700 0.012 0.000 0.764 151 Q N -1.376 118.351 119.800 -0.122 0.000 2.269 151 Q HA -0.061 4.279 4.340 0.001 0.000 0.201 151 Q C 0.000 175.724 176.000 -0.461 0.000 0.946 151 Q CA 0.509 56.091 55.803 -0.368 0.000 0.877 151 Q CB 0.072 28.457 28.738 -0.587 0.000 0.963 151 Q HN 0.283 nan 8.270 nan 0.000 0.472 152 W N 1.367 122.775 121.300 0.180 0.000 2.336 152 W HA 0.348 5.009 4.660 0.002 0.000 0.315 152 W C -1.032 175.589 176.519 0.169 0.000 1.016 152 W CA -1.101 56.362 57.345 0.197 0.000 1.318 152 W CB 0.887 30.511 29.460 0.273 0.000 1.247 152 W HN -0.024 nan 8.180 nan 0.000 0.414 153 L N 6.005 127.442 121.223 0.356 0.000 2.260 153 L HA 0.560 4.901 4.340 0.001 0.000 0.289 153 L C -0.725 176.233 176.870 0.146 0.000 1.057 153 L CA -0.635 54.349 54.840 0.241 0.000 0.811 153 L CB 0.001 42.211 42.059 0.251 0.000 1.184 153 L HN 0.357 nan 8.230 nan 0.000 0.429 154 I N 7.673 128.241 120.570 -0.003 0.000 2.439 154 I HA 0.437 4.607 4.170 0.001 0.000 0.283 154 I C -0.247 175.764 176.117 -0.177 0.000 1.023 154 I CA -0.298 60.863 61.300 -0.231 0.000 1.100 154 I CB 1.081 38.593 38.000 -0.813 0.000 1.238 154 I HN 0.712 nan 8.210 nan 0.000 0.445 155 M N 5.065 124.576 119.600 -0.148 0.000 2.622 155 M HA 0.574 5.055 4.480 0.001 0.000 0.276 155 M C -1.688 174.464 176.300 -0.248 0.000 1.265 155 M CA -1.009 54.187 55.300 -0.172 0.000 0.850 155 M CB 2.425 34.916 32.600 -0.182 0.000 1.720 155 M HN 0.176 nan 8.290 nan 0.000 0.465 156 L N 1.873 122.940 121.223 -0.261 0.000 2.315 156 L HA 0.369 4.709 4.340 0.001 0.000 0.283 156 L C 0.988 177.512 176.870 -0.577 0.000 1.089 156 L CA -0.216 54.440 54.840 -0.306 0.000 0.833 156 L CB 0.942 42.907 42.059 -0.158 0.000 1.170 156 L HN 1.071 nan 8.230 nan 0.000 0.442 157 G N 5.858 114.067 108.800 -0.985 0.000 3.353 157 G HA2 0.247 4.207 3.960 0.001 0.000 0.247 157 G HA3 0.247 4.207 3.960 0.001 0.000 0.247 157 G C 0.153 174.571 174.900 -0.803 0.000 1.025 157 G CA -0.211 43.876 45.100 -1.689 0.000 1.863 157 G HN 0.325 nan 8.290 nan 0.000 0.635 158 I N 0.984 121.261 120.570 -0.489 0.000 2.382 158 I HA 0.176 4.347 4.170 0.001 0.000 0.285 158 I C 0.584 176.581 176.117 -0.200 0.000 1.007 158 I CA -1.741 59.401 61.300 -0.262 0.000 1.142 158 I CB 0.738 38.637 38.000 -0.168 0.000 1.289 158 I HN 0.055 nan 8.210 nan 0.000 0.453 159 C N 6.199 125.429 119.300 -0.117 0.000 2.538 159 C HA 0.035 4.496 4.460 0.001 0.000 0.408 159 C C 2.125 177.156 174.990 0.068 0.000 1.421 159 C CA 0.590 59.619 59.018 0.019 0.000 1.642 159 C CB -0.321 27.495 27.740 0.126 0.000 2.553 159 C HN 0.968 nan 8.230 nan 0.000 0.604 160 T N 1.979 116.616 114.554 0.139 0.000 3.118 160 T HA -0.083 4.267 4.350 0.001 0.000 0.260 160 T C 1.454 176.241 174.700 0.146 0.000 1.139 160 T CA 1.575 63.741 62.100 0.111 0.000 1.085 160 T CB -0.511 68.425 68.868 0.114 0.000 0.934 160 T HN 0.948 nan 8.240 nan 0.000 0.518 161 H N 1.190 120.301 119.070 0.068 0.000 2.320 161 H HA 0.224 4.781 4.556 0.001 0.000 0.312 161 H C 1.001 176.340 175.328 0.018 0.000 1.051 161 H CA 1.004 57.072 56.048 0.034 0.000 1.339 161 H CB -0.007 29.784 29.762 0.048 0.000 1.437 161 H HN 0.320 nan 8.280 nan 0.000 0.538 162 L N -0.002 121.134 121.223 -0.146 0.000 3.267 162 L HA 0.262 4.602 4.340 0.001 0.000 0.289 162 L C 0.955 177.796 176.870 -0.049 0.000 1.260 162 L CA 0.439 55.159 54.840 -0.201 0.000 1.034 162 L CB 1.570 43.421 42.059 -0.347 0.000 1.413 162 L HN 0.799 nan 8.230 nan 0.000 0.594 163 G N -0.457 108.338 108.800 -0.009 0.000 2.176 163 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 163 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 163 G C 0.417 175.310 174.900 -0.012 0.000 0.979 163 G CA 0.042 45.131 45.100 -0.017 0.000 0.641 163 G HN 0.350 nan 8.290 nan 0.000 0.530 164 c N -0.172 118.437 118.600 0.016 0.000 2.639 164 c HA 0.531 5.102 4.570 0.001 0.000 0.360 164 c C 1.347 175.437 174.090 -0.001 0.000 1.351 164 c CA -0.349 55.985 56.329 0.009 0.000 2.408 164 c CB 1.159 43.675 42.510 0.010 0.000 2.517 164 c HN 0.416 nan 8.230 nan 0.000 0.696 165 V N 3.732 123.659 119.914 0.021 0.000 2.364 165 V HA 0.245 4.365 4.120 0.001 0.000 0.272 165 V C -2.009 174.177 176.094 0.154 0.000 1.036 165 V CA -0.990 61.339 62.300 0.049 0.000 0.880 165 V CB 0.882 32.761 31.823 0.093 0.000 0.991 165 V HN 0.779 nan 8.190 nan 0.000 0.460 166 P HA 0.232 nan 4.420 nan 0.000 0.269 166 P C -0.316 177.272 177.300 0.479 0.000 1.209 166 P CA -0.085 63.205 63.100 0.316 0.000 0.776 166 P CB 0.558 32.440 31.700 0.303 0.000 0.876 167 I N 1.787 122.595 120.570 0.396 0.000 2.371 167 I HA 0.250 4.420 4.170 0.001 0.000 0.290 167 I C 1.324 177.612 176.117 0.286 0.000 1.028 167 I CA -0.155 61.336 61.300 0.318 0.000 1.345 167 I CB 0.766 38.915 38.000 0.249 0.000 1.407 167 I HN 0.368 nan 8.210 nan 0.000 0.501 168 G N 3.668 112.524 108.800 0.094 0.000 2.483 168 G HA2 0.195 4.156 3.960 0.001 0.000 0.248 168 G HA3 0.195 4.156 3.960 0.001 0.000 0.248 168 G C 0.083 174.763 174.900 -0.366 0.000 1.248 168 G CA -0.190 44.668 45.100 -0.403 0.000 0.838 168 G HN 0.847 nan 8.290 nan 0.000 0.566 169 E N -1.605 118.241 120.200 -0.590 0.000 2.320 169 E HA -0.129 4.221 4.350 0.001 0.000 0.234 169 E C 0.278 176.776 176.600 -0.171 0.000 1.183 169 E CA 0.412 56.607 56.400 -0.341 0.000 0.713 169 E CB -1.610 27.945 29.700 -0.243 0.000 1.226 169 E HN 0.986 nan 8.360 nan 0.000 0.382 170 A N -0.094 122.662 122.820 -0.108 0.000 2.593 170 A HA 0.938 5.258 4.320 0.001 0.000 0.290 170 A C 0.362 178.011 177.584 0.108 0.000 1.126 170 A CA 0.112 52.149 52.037 -0.001 0.000 0.695 170 A CB 1.865 20.905 19.000 0.067 0.000 1.290 170 A HN 0.965 nan 8.150 nan 0.000 0.414 171 G N -0.199 108.636 108.800 0.059 0.000 2.592 171 G HA2 0.122 4.082 3.960 0.001 0.000 0.684 171 G HA3 0.122 4.082 3.960 0.001 0.000 0.684 171 G C -0.619 174.420 174.900 0.233 0.000 1.291 171 G CA 0.163 45.449 45.100 0.310 0.000 0.891 171 G HN 0.749 nan 8.290 nan 0.000 0.544 172 D N -0.335 120.249 120.400 0.305 0.000 2.340 172 D HA 0.287 4.928 4.640 0.001 0.000 0.217 172 D C 0.821 176.845 176.300 -0.460 0.000 1.081 172 D CA 0.577 54.455 54.000 -0.203 0.000 0.842 172 D CB 0.020 40.517 40.800 -0.504 0.000 0.934 172 D HN 0.249 nan 8.370 nan 0.000 0.511 173 F N -0.542 119.458 119.950 0.084 0.000 2.815 173 F HA 0.302 4.830 4.527 0.000 0.000 0.335 173 F C 1.528 177.375 175.800 0.078 0.000 1.179 173 F CA -0.604 57.442 58.000 0.076 0.000 1.204 173 F CB 0.827 39.892 39.000 0.108 0.000 1.050 173 F HN -0.066 nan 8.300 nan 0.000 0.510 174 G N 0.585 109.468 108.800 0.139 0.000 2.187 174 G HA2 -0.214 3.746 3.960 0.001 0.000 0.261 174 G HA3 -0.214 3.746 3.960 0.001 0.000 0.261 174 G C 0.819 175.725 174.900 0.011 0.000 1.000 174 G CA 0.461 45.591 45.100 0.051 0.000 0.718 174 G HN 0.775 nan 8.290 nan 0.000 0.519 175 G N -1.568 107.287 108.800 0.092 0.000 2.844 175 G HA2 0.527 4.487 3.960 0.001 0.000 0.204 175 G HA3 0.527 4.487 3.960 0.001 0.000 0.204 175 G C -0.163 174.625 174.900 -0.186 0.000 1.815 175 G CA -0.162 44.920 45.100 -0.029 0.000 0.739 175 G HN 0.302 nan 8.290 nan 0.000 0.807 176 W N -0.348 121.128 121.300 0.293 0.000 2.689 176 W HA 0.672 5.331 4.660 -0.000 0.000 0.340 176 W C -1.553 175.221 176.519 0.425 0.000 1.060 176 W CA -0.752 56.776 57.345 0.304 0.000 1.218 176 W CB 2.060 31.681 29.460 0.269 0.000 1.410 176 W HN 0.190 nan 8.180 nan 0.000 0.528 177 F N 2.534 122.695 119.950 0.352 0.000 2.507 177 F HA 0.456 4.983 4.527 0.000 0.000 0.325 177 F C -0.721 175.188 175.800 0.181 0.000 1.116 177 F CA -1.173 56.912 58.000 0.142 0.000 0.930 177 F CB 0.935 39.925 39.000 -0.018 0.000 1.146 177 F HN 0.193 nan 8.300 nan 0.000 0.447 178 C N 10.130 129.113 119.300 -0.530 0.000 2.246 178 C HA 0.429 4.889 4.460 0.001 0.000 0.329 178 C C -1.001 173.456 174.990 -0.888 0.000 1.221 178 C CA -1.838 56.933 59.018 -0.411 0.000 1.697 178 C CB 0.179 27.863 27.740 -0.093 0.000 2.312 178 C HN 0.767 nan 8.230 nan 0.000 0.509 179 P HA -0.044 nan 4.420 nan 0.000 0.222 179 P C 1.516 178.672 177.300 -0.239 0.000 1.147 179 P CA 1.262 64.189 63.100 -0.288 0.000 0.790 179 P CB -0.061 31.639 31.700 -0.001 0.000 0.780 180 c N -0.765 117.676 118.600 -0.265 0.000 2.436 180 c HA -0.093 4.477 4.570 0.001 0.000 0.277 180 c C 1.940 175.607 174.090 -0.705 0.000 1.241 180 c CA 1.271 57.346 56.329 -0.423 0.000 1.721 180 c CB -2.108 40.200 42.510 -0.337 0.000 2.043 180 c HN 0.409 nan 8.230 nan 0.000 0.472 181 H N -1.823 117.230 119.070 -0.028 0.000 3.007 181 H HA 0.370 4.926 4.556 0.001 0.000 0.251 181 H C 1.017 176.302 175.328 -0.073 0.000 1.188 181 H CA 0.534 56.580 56.048 -0.003 0.000 1.017 181 H CB -0.066 29.744 29.762 0.079 0.000 1.805 181 H HN 0.406 nan 8.280 nan 0.000 0.659 182 G N 1.231 109.936 108.800 -0.159 0.000 2.368 182 G HA2 -0.266 3.694 3.960 0.001 0.000 0.290 182 G HA3 -0.266 3.694 3.960 0.001 0.000 0.290 182 G C -0.299 174.540 174.900 -0.102 0.000 1.098 182 G CA 0.278 45.282 45.100 -0.161 0.000 1.073 182 G HN 0.304 nan 8.290 nan 0.000 0.511 183 S N -0.010 115.526 115.700 -0.272 0.000 2.462 183 S HA 0.609 5.080 4.470 0.001 0.000 0.294 183 S C -0.128 174.339 174.600 -0.221 0.000 1.144 183 S CA -0.526 57.562 58.200 -0.186 0.000 1.088 183 S CB 0.766 63.855 63.200 -0.184 0.000 1.009 183 S HN 0.511 nan 8.310 nan 0.000 0.484 184 H N 1.585 120.589 119.070 -0.111 0.000 2.459 184 H HA 0.473 5.030 4.556 0.001 0.000 0.332 184 H C -1.117 174.061 175.328 -0.250 0.000 1.094 184 H CA -0.216 55.881 56.048 0.081 0.000 1.224 184 H CB 0.599 30.562 29.762 0.335 0.000 1.449 184 H HN 0.515 nan 8.280 nan 0.000 0.484 185 Y N 1.100 121.606 120.300 0.343 0.000 2.446 185 Y HA 0.209 4.760 4.550 0.001 0.000 0.338 185 Y C 0.316 176.416 175.900 0.332 0.000 1.055 185 Y CA -1.070 57.190 58.100 0.267 0.000 1.101 185 Y CB 1.154 39.803 38.460 0.316 0.000 1.221 185 Y HN 0.711 nan 8.280 nan 0.000 0.460 186 D N 0.365 120.989 120.400 0.374 0.000 2.478 186 D HA 0.060 4.700 4.640 0.001 0.000 0.274 186 D C 0.756 177.307 176.300 0.419 0.000 1.234 186 D CA -0.382 53.828 54.000 0.350 0.000 1.069 186 D CB 0.570 41.504 40.800 0.223 0.000 1.113 186 D HN 0.408 nan 8.370 nan 0.000 0.571 187 I N -0.678 120.078 120.570 0.310 0.000 3.083 187 I HA -0.079 4.091 4.170 0.001 0.000 0.273 187 I C 1.625 177.946 176.117 0.341 0.000 1.297 187 I CA 0.999 62.482 61.300 0.305 0.000 1.452 187 I CB -0.543 37.560 38.000 0.170 0.000 1.078 187 I HN 0.399 nan 8.210 nan 0.000 0.484 188 S N -0.314 115.559 115.700 0.289 0.000 2.539 188 S HA 0.305 4.776 4.470 0.001 0.000 0.221 188 S C 1.399 176.123 174.600 0.207 0.000 0.987 188 S CA 0.369 58.703 58.200 0.222 0.000 0.929 188 S CB -0.336 62.959 63.200 0.158 0.000 0.832 188 S HN 0.656 nan 8.310 nan 0.000 0.492 189 G N 1.935 110.914 108.800 0.298 0.000 2.160 189 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 189 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 189 G C -0.125 174.926 174.900 0.251 0.000 1.022 189 G CA 0.074 45.292 45.100 0.198 0.000 0.741 189 G HN 0.563 nan 8.290 nan 0.000 0.508 190 R N -0.923 119.740 120.500 0.271 0.000 2.500 190 R HA 0.646 4.987 4.340 0.001 0.000 0.277 190 R C 0.438 176.867 176.300 0.216 0.000 1.026 190 R CA -1.048 55.181 56.100 0.215 0.000 1.058 190 R CB 1.140 31.504 30.300 0.105 0.000 1.078 190 R HN 0.225 nan 8.270 nan 0.000 0.509 191 I N 2.161 122.800 120.570 0.115 0.000 2.517 191 I HA -0.003 4.168 4.170 0.001 0.000 0.285 191 I C 0.544 176.520 176.117 -0.235 0.000 1.106 191 I CA 0.530 61.723 61.300 -0.178 0.000 1.402 191 I CB 0.445 38.372 38.000 -0.121 0.000 1.399 191 I HN 0.550 nan 8.210 nan 0.000 0.535 192 R N 5.659 125.919 120.500 -0.401 0.000 2.342 192 R HA 0.313 4.653 4.340 0.001 0.000 0.204 192 R C -0.023 176.016 176.300 -0.434 0.000 0.882 192 R CA 0.040 55.794 56.100 -0.575 0.000 1.041 192 R CB 0.128 29.629 30.300 -1.332 0.000 1.188 192 R HN 0.569 nan 8.270 nan 0.000 0.598 193 K N -0.442 119.796 120.400 -0.269 0.000 2.569 193 K HA 0.414 4.735 4.320 0.001 0.000 0.259 193 K C -1.188 175.412 176.600 0.000 0.000 0.932 193 K CA 0.169 56.416 56.287 -0.067 0.000 0.833 193 K CB 1.918 34.451 32.500 0.055 0.000 1.340 193 K HN 0.211 nan 8.250 nan 0.000 0.429 194 G N 2.925 111.719 108.800 -0.011 0.000 2.371 194 G HA2 -0.057 3.904 3.960 0.001 0.000 0.663 194 G HA3 -0.057 3.904 3.960 0.001 0.000 0.663 194 G C -2.468 172.356 174.900 -0.127 0.000 1.311 194 G CA -0.474 44.603 45.100 -0.040 0.000 0.985 194 G HN 0.392 nan 8.290 nan 0.000 0.566 195 P HA 0.223 nan 4.420 nan 0.000 0.229 195 P C 1.097 178.232 177.300 -0.275 0.000 1.160 195 P CA 1.412 64.302 63.100 -0.351 0.000 0.777 195 P CB 0.001 31.265 31.700 -0.726 0.000 0.814 196 A N 2.633 125.337 122.820 -0.193 0.000 2.546 196 A HA 0.169 4.489 4.320 0.001 0.000 0.243 196 A C -1.017 176.568 177.584 0.003 0.000 1.063 196 A CA -0.728 51.313 52.037 0.006 0.000 0.757 196 A CB -0.298 18.749 19.000 0.078 0.000 0.991 196 A HN 0.149 nan 8.150 nan 0.000 0.503 197 P HA 0.160 nan 4.420 nan 0.000 0.245 197 P C -0.077 177.247 177.300 0.040 0.000 1.203 197 P CA 0.588 63.706 63.100 0.029 0.000 0.792 197 P CB 0.238 31.960 31.700 0.037 0.000 0.997 198 L N -0.602 120.665 121.223 0.075 0.000 2.303 198 L HA 0.442 4.783 4.340 0.001 0.000 0.256 198 L C 0.198 177.159 176.870 0.151 0.000 1.034 198 L CA -1.293 53.597 54.840 0.083 0.000 0.832 198 L CB 1.268 43.363 42.059 0.061 0.000 1.403 198 L HN -0.273 nan 8.230 nan 0.000 0.419 199 N N 0.863 119.637 118.700 0.122 0.000 2.467 199 N HA 0.345 5.085 4.740 0.001 0.000 0.262 199 N C -0.530 175.022 175.510 0.071 0.000 1.234 199 N CA -0.415 52.729 53.050 0.157 0.000 0.952 199 N CB 0.713 39.258 38.487 0.098 0.000 1.158 199 N HN 0.390 nan 8.380 nan 0.000 0.463 200 L N 0.774 121.976 121.223 -0.035 0.000 2.559 200 L HA -0.007 4.333 4.340 0.001 0.000 0.274 200 L C 1.309 178.110 176.870 -0.114 0.000 1.205 200 L CA 0.271 54.992 54.840 -0.199 0.000 0.907 200 L CB -0.036 41.781 42.059 -0.403 0.000 1.153 200 L HN 0.472 nan 8.230 nan 0.000 0.490 201 E N 2.772 122.910 120.200 -0.104 0.000 2.413 201 E HA 0.137 4.487 4.350 0.001 0.000 0.263 201 E C -0.903 175.658 176.600 -0.064 0.000 1.015 201 E CA -0.557 55.808 56.400 -0.059 0.000 0.916 201 E CB 0.775 30.451 29.700 -0.041 0.000 0.947 201 E HN 0.306 nan 8.360 nan 0.000 0.440 202 I N 7.006 127.563 120.570 -0.021 0.000 2.339 202 I HA 0.252 4.422 4.170 0.001 0.000 0.290 202 I C -1.878 174.241 176.117 0.004 0.000 0.994 202 I CA -2.002 59.304 61.300 0.010 0.000 1.191 202 I CB 1.266 39.312 38.000 0.078 0.000 1.343 202 I HN 0.478 nan 8.210 nan 0.000 0.458 203 P HA 0.386 nan 4.420 nan 0.000 0.278 203 P C -0.937 176.344 177.300 -0.031 0.000 1.266 203 P CA -0.656 62.374 63.100 -0.117 0.000 0.807 203 P CB 0.962 32.428 31.700 -0.390 0.000 1.094 204 A N 1.577 124.330 122.820 -0.111 0.000 2.409 204 A HA 0.518 4.839 4.320 0.001 0.000 0.262 204 A C -0.575 176.949 177.584 -0.100 0.000 1.113 204 A CA 0.018 51.981 52.037 -0.123 0.000 0.790 204 A CB -0.735 18.206 19.000 -0.099 0.000 1.046 204 A HN 0.629 nan 8.150 nan 0.000 0.496 205 Y N -0.929 119.220 120.300 -0.251 0.000 2.592 205 Y HA 0.736 5.286 4.550 0.001 0.000 0.334 205 Y C -0.863 174.847 175.900 -0.316 0.000 1.136 205 Y CA -1.197 56.707 58.100 -0.327 0.000 1.042 205 Y CB 0.972 39.178 38.460 -0.424 0.000 1.325 205 Y HN 0.633 nan 8.280 nan 0.000 0.457 206 E N 2.154 122.239 120.200 -0.192 0.000 2.317 206 E HA 0.524 4.874 4.350 0.001 0.000 0.270 206 E C -1.734 174.734 176.600 -0.220 0.000 0.885 206 E CA -0.895 55.394 56.400 -0.186 0.000 0.760 206 E CB 2.540 32.188 29.700 -0.088 0.000 1.227 206 E HN 0.492 nan 8.360 nan 0.000 0.434 207 F N 1.026 120.993 119.950 0.027 0.000 2.378 207 F HA 0.355 4.883 4.527 0.001 0.000 0.325 207 F C 0.462 176.254 175.800 -0.013 0.000 1.097 207 F CA -0.183 57.819 58.000 0.005 0.000 1.079 207 F CB 1.058 40.073 39.000 0.025 0.000 1.240 207 F HN 0.282 nan 8.300 nan 0.000 0.519 208 D N 1.028 121.537 120.400 0.181 0.000 2.445 208 D HA 0.326 4.966 4.640 0.001 0.000 0.236 208 D C 0.312 176.651 176.300 0.066 0.000 1.315 208 D CA 0.776 54.829 54.000 0.087 0.000 0.924 208 D CB 0.572 41.394 40.800 0.036 0.000 1.447 208 D HN 0.730 nan 8.370 nan 0.000 0.532 209 G N 3.898 112.738 108.800 0.066 0.000 2.565 209 G HA2 -0.340 3.621 3.960 0.001 0.000 0.295 209 G HA3 -0.340 3.621 3.960 0.001 0.000 0.295 209 G C 0.609 175.528 174.900 0.033 0.000 1.165 209 G CA 0.486 45.609 45.100 0.039 0.000 0.977 209 G HN 0.469 nan 8.290 nan 0.000 0.546 210 D N 2.339 122.745 120.400 0.010 0.000 2.328 210 D HA 0.185 4.826 4.640 0.001 0.000 0.226 210 D C 0.991 177.253 176.300 -0.062 0.000 1.066 210 D CA 1.211 55.203 54.000 -0.014 0.000 0.861 210 D CB 0.168 40.963 40.800 -0.008 0.000 0.912 210 D HN 0.645 nan 8.370 nan 0.000 0.521 211 K N -0.101 120.274 120.400 -0.041 0.000 2.464 211 K HA 0.503 4.823 4.320 0.001 0.000 0.253 211 K C -0.952 175.606 176.600 -0.071 0.000 0.933 211 K CA -0.932 55.305 56.287 -0.084 0.000 0.801 211 K CB 2.516 34.976 32.500 -0.067 0.000 1.271 211 K HN -0.178 nan 8.250 nan 0.000 0.430 212 V N 3.352 123.165 119.914 -0.170 0.000 2.630 212 V HA 0.529 4.649 4.120 0.001 0.000 0.305 212 V C -0.578 175.384 176.094 -0.220 0.000 1.046 212 V CA -1.180 60.964 62.300 -0.260 0.000 0.934 212 V CB 1.261 32.790 31.823 -0.489 0.000 1.003 212 V HN 0.843 nan 8.190 nan 0.000 0.451 213 I N 6.876 127.325 120.570 -0.202 0.000 2.428 213 I HA 0.459 4.629 4.170 0.001 0.000 0.279 213 I C -0.795 175.214 176.117 -0.179 0.000 1.040 213 I CA -0.536 60.673 61.300 -0.151 0.000 1.171 213 I CB 1.272 39.219 38.000 -0.088 0.000 1.312 213 I HN 0.441 nan 8.210 nan 0.000 0.470 214 V N 7.637 127.400 119.914 -0.251 0.000 2.470 214 V HA 0.813 4.934 4.120 0.001 0.000 0.276 214 V C 0.804 176.626 176.094 -0.453 0.000 1.040 214 V CA 0.445 62.500 62.300 -0.407 0.000 1.008 214 V CB 0.082 31.560 31.823 -0.576 0.000 0.990 214 V HN 0.983 nan 8.190 nan 0.000 0.477 215 G N 0.000 108.554 108.800 -0.409 0.000 5.446 215 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 215 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 215 G CA 0.000 45.043 45.100 -0.094 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925