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 3dfl_1_A DATA FIRST_RESID 45 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EGVHVcGGSL VSEQWVLSAA HcFPSEHHKE DATA SEQUENCE AYEVKLGAHQ LDSYSEDAKV STLKDIIPHP SYLQEGSQGD IALLQLSRPI DATA SEQUENCE TFSRYIRPIS LPAANASFPN GLHcTVTGWG HVAPSVSLLT PKPLQQLEVP DATA SEQUENCE LISRETcNAL YNIDAKPEEP HFVQEDMVcA GYVEGGKDAc QGDSGGPLSc DATA SEQUENCE PVEGLWYLTG IVSWGDAcGA RNRPGVYTLA SSYASWIQSK VTELQ 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 45 I HA 0.000 nan 4.170 nan 0.000 0.288 45 I C 0.000 176.129 176.117 0.019 0.000 1.063 45 I CA 0.000 61.303 61.300 0.005 0.000 1.566 45 I CB 0.000 37.974 38.000 -0.042 0.000 1.214 46 T N 2.992 117.561 114.554 0.026 0.000 2.867 46 T HA 0.609 5.068 4.350 0.182 0.000 0.282 46 T C 0.973 175.678 174.700 0.008 0.000 1.000 46 T CA 1.000 63.114 62.100 0.022 0.000 1.042 46 T CB 1.279 70.165 68.868 0.030 0.000 0.973 46 T HN 1.268 nan 8.240 nan 0.000 0.465 47 G N 2.649 111.447 108.800 -0.004 0.000 2.155 47 G HA2 -0.163 3.906 3.960 0.182 0.000 0.257 47 G HA3 -0.163 3.906 3.960 0.182 0.000 0.257 47 G C 0.565 175.453 174.900 -0.020 0.000 0.983 47 G CA 0.380 45.467 45.100 -0.022 0.000 0.676 47 G HN 1.144 nan 8.290 nan 0.000 0.528 48 G N -0.667 108.127 108.800 -0.010 0.000 2.641 48 G HA2 0.886 4.955 3.960 0.182 0.000 0.239 48 G HA3 0.886 4.955 3.960 0.182 0.000 0.239 48 G C 0.242 175.140 174.900 -0.003 0.000 1.402 48 G CA 0.730 45.825 45.100 -0.009 0.000 1.046 48 G HN 1.790 nan 8.290 nan 0.000 0.565 49 S N -2.209 113.492 115.700 0.003 0.000 2.607 49 S HA 0.600 5.179 4.470 0.182 0.000 0.273 49 S C -0.702 173.913 174.600 0.026 0.000 1.148 49 S CA -0.578 57.633 58.200 0.018 0.000 0.833 49 S CB 1.443 64.660 63.200 0.030 0.000 1.130 49 S HN 0.559 nan 8.310 nan 0.000 0.470 50 S N 1.413 117.141 115.700 0.046 0.000 2.510 50 S HA 0.570 5.149 4.470 0.182 0.000 0.279 50 S C 0.740 175.413 174.600 0.122 0.000 1.284 50 S CA -0.126 58.124 58.200 0.083 0.000 1.059 50 S CB 0.121 63.384 63.200 0.105 0.000 0.901 50 S HN 1.072 nan 8.310 nan 0.000 0.491 51 A N 3.842 126.763 122.820 0.168 0.000 2.366 51 A HA 0.479 4.908 4.320 0.182 0.000 0.250 51 A C 0.191 177.825 177.584 0.083 0.000 1.099 51 A CA -0.488 51.655 52.037 0.177 0.000 0.794 51 A CB 0.162 19.331 19.000 0.281 0.000 1.056 51 A HN 0.616 nan 8.150 nan 0.000 0.499 52 V N 0.561 120.414 119.914 -0.101 0.000 2.644 52 V HA 0.481 4.710 4.120 0.182 0.000 0.295 52 V C 1.057 176.852 176.094 -0.499 0.000 1.053 52 V CA -0.234 61.898 62.300 -0.280 0.000 0.987 52 V CB 1.114 32.825 31.823 -0.188 0.000 1.006 52 V HN 1.188 nan 8.190 nan 0.000 0.472 53 A N 3.144 125.526 122.820 -0.729 0.000 2.567 53 A HA 0.444 4.873 4.320 0.182 0.000 0.240 53 A C 1.559 179.078 177.584 -0.108 0.000 1.053 53 A CA 0.728 52.496 52.037 -0.448 0.000 0.755 53 A CB -0.838 18.061 19.000 -0.169 0.000 0.978 53 A HN 2.249 nan 8.150 nan 0.000 0.507 54 G N 1.251 110.055 108.800 0.008 0.000 2.184 54 G HA2 -0.373 3.696 3.960 0.182 0.000 0.264 54 G HA3 -0.373 3.696 3.960 0.182 0.000 0.264 54 G C 1.004 175.672 174.900 -0.387 0.000 0.975 54 G CA 1.007 46.029 45.100 -0.130 0.000 0.642 54 G HN 1.045 nan 8.290 nan 0.000 0.536 55 Q N -1.156 118.366 119.800 -0.463 0.000 2.170 55 Q HA -0.007 4.442 4.340 0.182 0.000 0.203 55 Q C 0.662 175.857 176.000 -1.341 0.000 0.976 55 Q CA 1.337 56.635 55.803 -0.842 0.000 0.858 55 Q CB -0.028 28.221 28.738 -0.814 0.000 0.907 55 Q HN 0.734 nan 8.270 nan 0.000 0.433 56 W N 0.476 121.396 121.300 -0.632 0.000 2.148 56 W HA 0.339 5.109 4.660 0.184 0.000 0.288 56 W C -1.946 173.957 176.519 -1.028 0.000 0.920 56 W CA -1.588 55.123 57.345 -1.057 0.000 1.904 56 W CB 1.272 30.288 29.460 -0.740 0.000 2.083 56 W HN 0.117 nan 8.180 nan 0.000 0.398 57 P HA -0.138 nan 4.420 nan 0.000 0.234 57 P C 0.772 178.006 177.300 -0.111 0.000 1.167 57 P CA 1.136 64.031 63.100 -0.341 0.000 0.763 57 P CB -0.014 31.529 31.700 -0.262 0.000 0.835 58 W N -0.261 121.081 121.300 0.070 0.000 3.003 58 W HA 0.287 5.057 4.660 0.184 0.000 0.257 58 W C 0.747 177.341 176.519 0.125 0.000 1.308 58 W CA -0.430 56.962 57.345 0.077 0.000 1.529 58 W CB -1.442 28.048 29.460 0.051 0.000 1.115 58 W HN -0.130 nan 8.180 nan 0.000 0.659 59 Q N 3.001 122.856 119.800 0.092 0.000 2.297 59 Q HA 0.304 4.753 4.340 0.182 0.000 0.267 59 Q C -0.254 175.923 176.000 0.294 0.000 1.006 59 Q CA -0.207 55.693 55.803 0.161 0.000 0.896 59 Q CB 1.046 29.764 28.738 -0.035 0.000 1.186 59 Q HN 0.240 nan 8.270 nan 0.000 0.392 60 V N 1.130 121.256 119.914 0.355 0.000 2.960 60 V HA 0.800 5.029 4.120 0.182 0.000 0.315 60 V C -0.521 175.885 176.094 0.520 0.000 1.087 60 V CA -0.722 61.812 62.300 0.391 0.000 0.982 60 V CB 1.944 33.931 31.823 0.274 0.000 1.039 60 V HN 0.756 nan 8.190 nan 0.000 0.437 61 S N 2.883 118.812 115.700 0.382 0.000 2.462 61 S HA 0.717 5.296 4.470 0.182 0.000 0.294 61 S C -0.599 174.142 174.600 0.234 0.000 1.144 61 S CA -0.661 57.746 58.200 0.347 0.000 1.088 61 S CB 0.324 63.502 63.200 -0.037 0.000 1.009 61 S HN 0.696 nan 8.310 nan 0.000 0.484 62 I N 4.593 125.269 120.570 0.176 0.000 2.362 62 I HA 0.333 4.612 4.170 0.182 0.000 0.289 62 I C 0.333 176.496 176.117 0.077 0.000 0.994 62 I CA -0.456 60.933 61.300 0.148 0.000 1.158 62 I CB 2.033 40.135 38.000 0.170 0.000 1.315 62 I HN 0.738 nan 8.210 nan 0.000 0.451 63 T N 2.531 117.187 114.554 0.169 0.000 2.912 63 T HA 0.518 4.977 4.350 0.182 0.000 0.288 63 T C -1.037 173.770 174.700 0.179 0.000 1.030 63 T CA -0.729 61.444 62.100 0.123 0.000 1.020 63 T CB 1.922 70.834 68.868 0.073 0.000 1.056 63 T HN 0.369 nan 8.240 nan 0.000 0.480 64 Y N 0.938 121.185 120.300 -0.089 0.000 2.338 64 Y HA 0.378 5.039 4.550 0.185 0.000 0.333 64 Y C 0.321 176.090 175.900 -0.218 0.000 0.968 64 Y CA -0.814 57.103 58.100 -0.305 0.000 1.123 64 Y CB 1.060 39.260 38.460 -0.434 0.000 1.165 64 Y HN 1.039 nan 8.280 nan 0.000 0.452 65 E N 4.172 123.922 120.200 -0.749 0.000 2.360 65 E HA -0.286 4.173 4.350 0.182 0.000 0.238 65 E C 1.051 177.523 176.600 -0.214 0.000 1.186 65 E CA 0.931 57.040 56.400 -0.484 0.000 0.719 65 E CB -1.369 28.027 29.700 -0.507 0.000 1.236 65 E HN 1.248 nan 8.360 nan 0.000 0.386 66 G N -1.634 107.079 108.800 -0.145 0.000 2.179 66 G HA2 -0.355 3.714 3.960 0.182 0.000 0.260 66 G HA3 -0.355 3.714 3.960 0.182 0.000 0.260 66 G C 0.329 175.215 174.900 -0.023 0.000 0.977 66 G CA 0.253 45.313 45.100 -0.067 0.000 0.641 66 G HN 0.398 nan 8.290 nan 0.000 0.533 67 V N 0.829 120.739 119.914 -0.007 0.000 2.398 67 V HA 0.524 4.753 4.120 0.182 0.000 0.286 67 V C 0.546 176.689 176.094 0.083 0.000 1.026 67 V CA -0.895 61.431 62.300 0.043 0.000 0.868 67 V CB 1.521 33.373 31.823 0.049 0.000 0.982 67 V HN 0.488 nan 8.190 nan 0.000 0.443 68 H N 4.016 123.097 119.070 0.018 0.000 3.107 68 H HA 0.205 4.871 4.556 0.183 0.000 0.301 68 H C 0.706 176.075 175.328 0.069 0.000 0.981 68 H CA 0.798 56.867 56.048 0.035 0.000 1.443 68 H CB 1.207 30.972 29.762 0.005 0.000 1.479 68 H HN 0.502 nan 8.280 nan 0.000 0.564 69 V N 1.505 121.179 119.914 -0.399 0.000 3.484 69 V HA 0.305 4.534 4.120 0.182 0.000 0.252 69 V C 0.453 176.336 176.094 -0.352 0.000 1.282 69 V CA 0.301 62.452 62.300 -0.248 0.000 1.104 69 V CB -0.270 31.502 31.823 -0.086 0.000 0.868 69 V HN 0.665 nan 8.190 nan 0.000 0.457 70 c N -0.102 118.165 118.600 -0.555 0.000 3.285 70 c HA 0.806 5.485 4.570 0.182 0.000 0.325 70 c C 0.749 174.793 174.090 -0.077 0.000 1.304 70 c CA -0.318 55.859 56.329 -0.254 0.000 1.319 70 c CB 1.132 43.505 42.510 -0.228 0.000 1.640 70 c HN 0.705 nan 8.230 nan 0.000 0.477 71 G N 0.000 108.875 108.800 0.124 0.000 2.557 71 G HA2 0.749 4.818 3.960 0.182 0.000 0.292 71 G HA3 0.749 4.818 3.960 0.182 0.000 0.292 71 G C -0.166 174.846 174.900 0.187 0.000 1.237 71 G CA 0.310 45.559 45.100 0.248 0.000 0.978 71 G HN 1.409 nan 8.290 nan 0.000 0.498 72 G N -1.881 107.055 108.800 0.226 0.000 2.559 72 G HA2 0.522 4.591 3.960 0.182 0.000 0.291 72 G HA3 0.522 4.591 3.960 0.182 0.000 0.291 72 G C -1.372 173.667 174.900 0.232 0.000 1.424 72 G CA -0.338 44.887 45.100 0.209 0.000 0.786 72 G HN 0.861 nan 8.290 nan 0.000 0.485 73 S N -0.325 115.507 115.700 0.220 0.000 2.647 73 S HA 0.456 5.035 4.470 0.182 0.000 0.300 73 S C -0.588 174.153 174.600 0.234 0.000 1.129 73 S CA -0.494 57.860 58.200 0.256 0.000 1.029 73 S CB 1.618 64.941 63.200 0.205 0.000 1.007 73 S HN 0.749 nan 8.310 nan 0.000 0.484 74 L N 4.973 126.360 121.223 0.273 0.000 2.513 74 L HA 0.215 4.664 4.340 0.182 0.000 0.272 74 L C 0.857 177.841 176.870 0.190 0.000 1.187 74 L CA 0.680 55.666 54.840 0.244 0.000 0.895 74 L CB 0.711 42.925 42.059 0.257 0.000 1.147 74 L HN 0.631 nan 8.230 nan 0.000 0.483 75 V N 0.783 120.812 119.914 0.192 0.000 3.548 75 V HA 0.507 4.736 4.120 0.182 0.000 0.279 75 V C 0.422 176.623 176.094 0.178 0.000 1.446 75 V CA 0.750 63.130 62.300 0.133 0.000 1.023 75 V CB -0.451 31.437 31.823 0.108 0.000 0.820 75 V HN 0.878 nan 8.190 nan 0.000 0.438 76 S N -0.758 115.123 115.700 0.301 0.000 2.755 76 S HA 0.431 5.010 4.470 0.182 0.000 0.286 76 S C 0.251 175.165 174.600 0.523 0.000 1.207 76 S CA 0.159 58.612 58.200 0.421 0.000 0.892 76 S CB 1.382 64.797 63.200 0.359 0.000 1.240 76 S HN 0.016 nan 8.310 nan 0.000 0.525 77 E N 0.302 120.738 120.200 0.394 0.000 2.204 77 E HA 0.005 4.464 4.350 0.182 0.000 0.195 77 E C 1.499 178.143 176.600 0.073 0.000 0.990 77 E CA 1.476 57.929 56.400 0.088 0.000 0.821 77 E CB -0.056 29.549 29.700 -0.159 0.000 0.750 77 E HN 0.606 nan 8.360 nan 0.000 0.477 78 Q N -1.790 118.058 119.800 0.079 0.000 2.113 78 Q HA 0.149 4.598 4.340 0.182 0.000 0.225 78 Q C -1.155 174.644 176.000 -0.334 0.000 0.786 78 Q CA -0.283 55.422 55.803 -0.163 0.000 0.989 78 Q CB 0.676 29.232 28.738 -0.303 0.000 1.174 78 Q HN 0.105 nan 8.270 nan 0.000 0.470 79 W N -0.016 121.324 121.300 0.067 0.000 2.785 79 W HA 0.627 5.397 4.660 0.185 0.000 0.333 79 W C -0.889 175.671 176.519 0.068 0.000 1.062 79 W CA -0.733 56.637 57.345 0.041 0.000 1.233 79 W CB 1.591 31.061 29.460 0.017 0.000 1.413 79 W HN -0.312 nan 8.180 nan 0.000 0.489 80 V N 4.154 124.241 119.914 0.288 0.000 2.656 80 V HA 0.469 4.698 4.120 0.182 0.000 0.307 80 V C -0.395 175.818 176.094 0.197 0.000 1.051 80 V CA -1.126 61.303 62.300 0.215 0.000 0.893 80 V CB 1.849 33.770 31.823 0.162 0.000 0.999 80 V HN 0.400 nan 8.190 nan 0.000 0.426 81 L N 3.185 124.512 121.223 0.173 0.000 2.295 81 L HA 0.728 5.177 4.340 0.182 0.000 0.285 81 L C 0.202 177.155 176.870 0.137 0.000 1.035 81 L CA 0.295 55.220 54.840 0.143 0.000 0.806 81 L CB 1.839 43.974 42.059 0.127 0.000 1.214 81 L HN 0.802 nan 8.230 nan 0.000 0.426 82 S N 1.724 117.497 115.700 0.122 0.000 2.880 82 S HA 0.821 5.400 4.470 0.182 0.000 0.308 82 S C -1.235 173.402 174.600 0.061 0.000 1.195 82 S CA -0.267 58.015 58.200 0.136 0.000 0.866 82 S CB 1.653 65.022 63.200 0.281 0.000 1.254 82 S HN 0.621 nan 8.310 nan 0.000 0.571 83 A N 0.594 123.402 122.820 -0.020 0.000 2.306 83 A HA 0.753 5.182 4.320 0.182 0.000 0.314 83 A C 1.107 178.562 177.584 -0.215 0.000 1.164 83 A CA 0.136 52.050 52.037 -0.205 0.000 0.822 83 A CB 0.538 19.284 19.000 -0.423 0.000 1.130 83 A HN 1.302 nan 8.150 nan 0.000 0.496 84 A N 1.214 123.838 122.820 -0.328 0.000 1.972 84 A HA -0.168 4.261 4.320 0.182 0.000 0.219 84 A C 1.762 179.147 177.584 -0.332 0.000 1.169 84 A CA 1.809 53.646 52.037 -0.334 0.000 0.635 84 A CB -1.051 17.557 19.000 -0.654 0.000 0.810 84 A HN 1.094 nan 8.150 nan 0.000 0.446 85 H N -2.004 116.804 119.070 -0.437 0.000 2.545 85 H HA -0.056 4.603 4.556 0.171 0.000 0.282 85 H C 1.519 176.746 175.328 -0.168 0.000 1.020 85 H CA 1.249 57.196 56.048 -0.169 0.000 1.243 85 H CB -0.639 29.105 29.762 -0.029 0.000 1.377 85 H HN 0.422 nan 8.280 nan 0.000 0.581 86 c N 0.570 118.831 118.600 -0.565 0.000 2.522 86 c HA 0.102 4.781 4.570 0.182 0.000 0.271 86 c C 0.293 173.833 174.090 -0.917 0.000 1.425 86 c CA -0.005 55.881 56.329 -0.738 0.000 1.751 86 c CB -1.546 40.344 42.510 -1.033 0.000 1.775 86 c HN 0.399 nan 8.230 nan 0.000 0.557 87 F N 1.528 121.397 119.950 -0.134 0.000 2.531 87 F HA 0.312 4.942 4.527 0.171 0.000 0.333 87 F C -2.081 173.660 175.800 -0.098 0.000 1.292 87 F CA -2.138 55.802 58.000 -0.101 0.000 1.184 87 F CB -0.155 38.728 39.000 -0.195 0.000 1.426 87 F HN -0.021 nan 8.300 nan 0.000 0.559 88 P HA 0.060 nan 4.420 nan 0.000 0.269 88 P C 0.898 178.171 177.300 -0.046 0.000 1.209 88 P CA 0.104 63.120 63.100 -0.141 0.000 0.776 88 P CB 1.315 32.796 31.700 -0.366 0.000 0.876 89 S N 1.106 116.813 115.700 0.011 0.000 2.419 89 S HA -0.192 4.387 4.470 0.182 0.000 0.233 89 S C 1.360 175.984 174.600 0.040 0.000 1.016 89 S CA 1.008 59.237 58.200 0.049 0.000 0.974 89 S CB -0.753 62.475 63.200 0.046 0.000 0.786 89 S HN 0.664 nan 8.310 nan 0.000 0.492 90 E N 1.381 121.583 120.200 0.002 0.000 2.427 90 E HA -0.064 4.395 4.350 0.182 0.000 0.196 90 E C 0.124 176.700 176.600 -0.039 0.000 1.028 90 E CA 0.212 56.609 56.400 -0.006 0.000 0.864 90 E CB -0.747 28.957 29.700 0.007 0.000 0.813 90 E HN 0.725 nan 8.360 nan 0.000 0.514 91 H N 0.573 119.551 119.070 -0.154 0.000 2.629 91 H HA 0.154 4.821 4.556 0.185 0.000 0.357 91 H C -0.471 174.855 175.328 -0.004 0.000 1.121 91 H CA -0.361 55.577 56.048 -0.183 0.000 1.406 91 H CB 0.507 30.089 29.762 -0.300 0.000 1.456 91 H HN 0.187 nan 8.280 nan 0.000 0.579 92 H N 1.703 121.031 119.070 0.429 0.000 2.620 92 H HA 0.019 4.685 4.556 0.183 0.000 0.313 92 H C 1.227 176.815 175.328 0.434 0.000 1.075 92 H CA -0.498 55.744 56.048 0.323 0.000 1.397 92 H CB 1.443 31.307 29.762 0.170 0.000 1.446 92 H HN 0.610 nan 8.280 nan 0.000 0.493 93 K N 2.391 123.084 120.400 0.488 0.000 2.113 93 K HA -0.221 4.208 4.320 0.182 0.000 0.208 93 K C 0.687 177.522 176.600 0.392 0.000 1.047 93 K CA 1.784 58.352 56.287 0.470 0.000 0.928 93 K CB 0.210 32.857 32.500 0.245 0.000 0.716 93 K HN 0.647 nan 8.250 nan 0.000 0.446 94 E N -0.278 120.073 120.200 0.252 0.000 2.418 94 E HA -0.069 4.390 4.350 0.182 0.000 0.197 94 E C 1.305 177.947 176.600 0.070 0.000 1.026 94 E CA 0.854 57.333 56.400 0.132 0.000 0.862 94 E CB 0.114 29.851 29.700 0.061 0.000 0.799 94 E HN 0.385 nan 8.360 nan 0.000 0.518 95 A N -0.173 122.676 122.820 0.047 0.000 2.275 95 A HA 0.115 4.544 4.320 0.182 0.000 0.212 95 A C -0.177 177.249 177.584 -0.263 0.000 1.201 95 A CA -0.097 51.787 52.037 -0.255 0.000 0.843 95 A CB -0.097 18.512 19.000 -0.652 0.000 0.873 95 A HN 0.133 nan 8.150 nan 0.000 0.492 96 Y N 0.682 121.046 120.300 0.106 0.000 2.320 96 Y HA 0.505 5.167 4.550 0.187 0.000 0.324 96 Y C 0.631 176.591 175.900 0.100 0.000 1.190 96 Y CA -0.234 57.975 58.100 0.183 0.000 1.215 96 Y CB 0.851 39.497 38.460 0.309 0.000 1.221 96 Y HN 0.269 nan 8.280 nan 0.000 0.486 97 E N 0.855 121.219 120.200 0.273 0.000 2.369 97 E HA 0.654 5.113 4.350 0.182 0.000 0.270 97 E C -1.619 175.094 176.600 0.188 0.000 0.909 97 E CA -1.067 55.438 56.400 0.175 0.000 0.775 97 E CB 2.836 32.590 29.700 0.089 0.000 1.270 97 E HN 0.233 nan 8.360 nan 0.000 0.445 98 V N 1.868 121.864 119.914 0.136 0.000 2.444 98 V HA 0.307 4.536 4.120 0.182 0.000 0.294 98 V C -0.496 175.656 176.094 0.098 0.000 1.022 98 V CA -0.769 61.611 62.300 0.134 0.000 0.850 98 V CB 1.635 33.535 31.823 0.130 0.000 0.992 98 V HN 0.499 nan 8.190 nan 0.000 0.426 99 K N 4.736 125.190 120.400 0.089 0.000 2.265 99 K HA 0.741 5.170 4.320 0.182 0.000 0.267 99 K C -1.409 175.245 176.600 0.090 0.000 0.994 99 K CA -0.511 55.805 56.287 0.047 0.000 0.860 99 K CB 1.008 33.488 32.500 -0.033 0.000 1.099 99 K HN 0.528 nan 8.250 nan 0.000 0.448 100 L N 2.321 123.601 121.223 0.094 0.000 2.322 100 L HA 0.536 4.985 4.340 0.182 0.000 0.269 100 L C 1.029 177.969 176.870 0.116 0.000 1.012 100 L CA -0.238 54.685 54.840 0.139 0.000 0.815 100 L CB 1.824 43.972 42.059 0.149 0.000 1.295 100 L HN 0.873 nan 8.230 nan 0.000 0.438 101 G N 0.664 109.560 108.800 0.159 0.000 2.179 101 G HA2 -0.106 3.963 3.960 0.182 0.000 0.257 101 G HA3 -0.106 3.963 3.960 0.182 0.000 0.257 101 G C 0.154 175.112 174.900 0.097 0.000 1.010 101 G CA 0.224 45.414 45.100 0.149 0.000 0.736 101 G HN 0.953 nan 8.290 nan 0.000 0.513 102 A N -1.190 121.727 122.820 0.162 0.000 2.303 102 A HA 0.827 5.256 4.320 0.182 0.000 0.317 102 A C 0.530 178.346 177.584 0.386 0.000 1.149 102 A CA 0.682 52.809 52.037 0.150 0.000 0.822 102 A CB 1.116 20.114 19.000 -0.004 0.000 1.131 102 A HN 0.897 nan 8.150 nan 0.000 0.493 103 H N 0.583 119.771 119.070 0.197 0.000 2.249 103 H HA 0.267 4.932 4.556 0.181 0.000 0.261 103 H C 0.109 175.642 175.328 0.341 0.000 0.976 103 H CA 1.006 57.217 56.048 0.272 0.000 1.322 103 H CB 0.098 29.938 29.762 0.130 0.000 1.418 103 H HN 0.623 nan 8.280 nan 0.000 0.561 104 Q N 1.619 121.394 119.800 -0.040 0.000 2.349 104 Q HA 0.198 4.647 4.340 0.182 0.000 0.254 104 Q C 0.908 176.842 176.000 -0.110 0.000 0.980 104 Q CA -0.278 55.468 55.803 -0.096 0.000 0.924 104 Q CB 1.722 30.410 28.738 -0.084 0.000 1.209 104 Q HN 0.472 nan 8.270 nan 0.000 0.445 105 L N 1.913 122.995 121.223 -0.236 0.000 2.083 105 L HA -0.218 4.231 4.340 0.182 0.000 0.209 105 L C 0.847 177.587 176.870 -0.217 0.000 1.083 105 L CA 1.152 55.748 54.840 -0.407 0.000 0.752 105 L CB 0.024 41.662 42.059 -0.701 0.000 0.899 105 L HN 0.682 nan 8.230 nan 0.000 0.433 106 D N -0.779 119.538 120.400 -0.138 0.000 2.347 106 D HA 0.011 4.760 4.640 0.182 0.000 0.213 106 D C 0.737 177.018 176.300 -0.033 0.000 0.985 106 D CA 0.314 54.269 54.000 -0.075 0.000 0.879 106 D CB 0.254 41.022 40.800 -0.054 0.000 0.919 106 D HN 0.115 nan 8.370 nan 0.000 0.526 107 S N -0.053 115.626 115.700 -0.034 0.000 2.585 107 S HA 0.211 4.790 4.470 0.182 0.000 0.277 107 S C -0.278 174.339 174.600 0.028 0.000 1.241 107 S CA -0.690 57.515 58.200 0.009 0.000 1.041 107 S CB 1.256 64.457 63.200 0.002 0.000 0.987 107 S HN 0.168 nan 8.310 nan 0.000 0.512 108 Y N 1.977 122.252 120.300 -0.041 0.000 2.346 108 Y HA 0.377 5.037 4.550 0.182 0.000 0.330 108 Y C 0.367 176.240 175.900 -0.045 0.000 1.178 108 Y CA 0.468 58.543 58.100 -0.042 0.000 1.331 108 Y CB 0.613 39.052 38.460 -0.035 0.000 1.253 108 Y HN 0.573 nan 8.280 nan 0.000 0.529 109 S N 4.310 119.450 115.700 -0.934 0.000 2.575 109 S HA 0.164 4.743 4.470 0.182 0.000 0.278 109 S C 0.174 174.253 174.600 -0.867 0.000 1.139 109 S CA -0.482 57.313 58.200 -0.675 0.000 0.954 109 S CB 0.868 63.834 63.200 -0.390 0.000 1.054 109 S HN 0.879 nan 8.310 nan 0.000 0.483 110 E N 2.527 122.412 120.200 -0.526 0.000 2.418 110 E HA -0.078 4.381 4.350 0.182 0.000 0.197 110 E C 0.056 176.523 176.600 -0.222 0.000 1.026 110 E CA 0.782 57.009 56.400 -0.288 0.000 0.862 110 E CB -0.049 29.599 29.700 -0.087 0.000 0.799 110 E HN 0.609 nan 8.360 nan 0.000 0.518 111 D N 1.452 121.674 120.400 -0.296 0.000 2.271 111 D HA 0.076 4.825 4.640 0.182 0.000 0.206 111 D C 0.685 176.882 176.300 -0.171 0.000 0.967 111 D CA 0.619 54.460 54.000 -0.264 0.000 0.867 111 D CB 0.155 40.578 40.800 -0.628 0.000 0.960 111 D HN 0.261 nan 8.370 nan 0.000 0.509 112 A N 1.291 123.986 122.820 -0.209 0.000 2.407 112 A HA 0.299 4.728 4.320 0.182 0.000 0.248 112 A C 0.398 177.938 177.584 -0.074 0.000 1.082 112 A CA 0.133 52.097 52.037 -0.121 0.000 0.785 112 A CB 0.594 19.502 19.000 -0.154 0.000 1.020 112 A HN -0.172 nan 8.150 nan 0.000 0.489 113 K N 1.081 121.473 120.400 -0.014 0.000 2.422 113 K HA 0.583 5.012 4.320 0.182 0.000 0.251 113 K C -1.507 175.105 176.600 0.021 0.000 0.933 113 K CA -0.592 55.701 56.287 0.009 0.000 0.798 113 K CB 2.164 34.684 32.500 0.034 0.000 1.238 113 K HN 0.379 nan 8.250 nan 0.000 0.428 114 V N 1.385 121.312 119.914 0.020 0.000 2.495 114 V HA 0.484 4.713 4.120 0.182 0.000 0.298 114 V C -0.310 175.802 176.094 0.031 0.000 1.031 114 V CA -0.653 61.664 62.300 0.028 0.000 0.871 114 V CB 1.888 33.723 31.823 0.020 0.000 0.988 114 V HN 0.769 nan 8.190 nan 0.000 0.432 115 S N 1.874 117.598 115.700 0.041 0.000 2.568 115 S HA 0.747 5.326 4.470 0.182 0.000 0.293 115 S C 0.042 174.669 174.600 0.045 0.000 1.089 115 S CA -0.741 57.479 58.200 0.033 0.000 0.945 115 S CB 2.212 65.427 63.200 0.026 0.000 1.077 115 S HN 0.941 nan 8.310 nan 0.000 0.485 116 T N -0.145 114.428 114.554 0.033 0.000 2.884 116 T HA 0.739 5.198 4.350 0.182 0.000 0.277 116 T C -0.319 174.397 174.700 0.027 0.000 0.976 116 T CA -0.860 61.270 62.100 0.051 0.000 0.956 116 T CB 0.138 69.030 68.868 0.041 0.000 1.113 116 T HN 0.411 nan 8.240 nan 0.000 0.554 117 L N 0.796 122.043 121.223 0.040 0.000 2.329 117 L HA 0.493 4.942 4.340 0.182 0.000 0.279 117 L C 1.481 178.331 176.870 -0.035 0.000 1.014 117 L CA -0.906 53.922 54.840 -0.019 0.000 0.814 117 L CB 1.877 43.922 42.059 -0.024 0.000 1.257 117 L HN 0.815 nan 8.230 nan 0.000 0.424 118 K N 0.413 120.756 120.400 -0.096 0.000 2.211 118 K HA 0.035 4.464 4.320 0.182 0.000 0.201 118 K C -0.219 176.334 176.600 -0.079 0.000 1.052 118 K CA 0.817 57.050 56.287 -0.090 0.000 0.973 118 K CB 0.473 32.889 32.500 -0.140 0.000 0.766 118 K HN 0.599 nan 8.250 nan 0.000 0.466 119 D N -0.858 119.471 120.400 -0.118 0.000 2.717 119 D HA 0.343 5.092 4.640 0.182 0.000 0.223 119 D C -1.653 174.574 176.300 -0.122 0.000 1.240 119 D CA -0.510 53.440 54.000 -0.083 0.000 0.801 119 D CB 1.598 42.366 40.800 -0.052 0.000 1.556 119 D HN -0.007 nan 8.370 nan 0.000 0.462 120 I N 2.929 123.433 120.570 -0.110 0.000 2.439 120 I HA 0.420 4.699 4.170 0.182 0.000 0.285 120 I C -0.418 175.646 176.117 -0.088 0.000 1.021 120 I CA -0.581 60.586 61.300 -0.221 0.000 1.091 120 I CB 1.674 39.462 38.000 -0.353 0.000 1.242 120 I HN 0.261 nan 8.210 nan 0.000 0.439 121 I N 8.288 128.840 120.570 -0.029 0.000 2.555 121 I HA 0.303 4.582 4.170 0.182 0.000 0.275 121 I C -2.345 173.885 176.117 0.189 0.000 1.082 121 I CA -1.780 59.588 61.300 0.114 0.000 1.167 121 I CB 0.992 39.099 38.000 0.177 0.000 1.312 121 I HN 0.229 nan 8.210 nan 0.000 0.493 122 P HA -0.001 nan 4.420 nan 0.000 0.274 122 P C -0.305 177.043 177.300 0.081 0.000 1.231 122 P CA 0.052 63.199 63.100 0.077 0.000 0.790 122 P CB 0.649 32.385 31.700 0.061 0.000 0.951 123 H N 3.589 122.510 119.070 -0.247 0.000 2.928 123 H HA 0.013 4.912 4.556 0.571 0.000 0.338 123 H C -1.303 173.915 175.328 -0.183 0.000 1.047 123 H CA -0.763 54.952 56.048 -0.555 0.000 1.435 123 H CB 0.493 29.738 29.762 -0.862 0.000 1.428 123 H HN 0.215 nan 8.280 nan 0.000 0.590 124 P HA -0.170 nan 4.420 nan 0.000 0.218 124 P C 1.425 178.719 177.300 -0.010 0.000 1.146 124 P CA 1.716 64.719 63.100 -0.161 0.000 0.813 124 P CB 0.126 31.697 31.700 -0.216 0.000 0.778 125 S N -2.940 112.839 115.700 0.132 0.000 2.481 125 S HA -0.122 4.457 4.470 0.182 0.000 0.231 125 S C 0.736 175.427 174.600 0.152 0.000 0.996 125 S CA -0.174 58.136 58.200 0.184 0.000 0.942 125 S CB -1.302 62.065 63.200 0.277 0.000 0.768 125 S HN 0.064 nan 8.310 nan 0.000 0.520 126 Y N 2.150 122.478 120.300 0.048 0.000 2.544 126 Y HA 0.361 4.985 4.550 0.124 0.000 0.330 126 Y C 0.624 176.531 175.900 0.012 0.000 1.136 126 Y CA -0.541 57.572 58.100 0.021 0.000 1.417 126 Y CB 0.250 38.716 38.460 0.010 0.000 1.229 126 Y HN 0.078 nan 8.280 nan 0.000 0.532 127 L N 3.002 123.824 121.223 -0.668 0.000 3.087 127 L HA 0.264 4.713 4.340 0.182 0.000 0.169 127 L C 0.102 176.528 176.870 -0.740 0.000 1.276 127 L CA -0.233 54.291 54.840 -0.527 0.000 0.865 127 L CB 0.003 41.898 42.059 -0.273 0.000 1.368 127 L HN 0.432 nan 8.230 nan 0.000 0.548 128 Q N -0.277 119.135 119.800 -0.647 0.000 2.486 128 Q HA 0.259 4.708 4.340 0.182 0.000 0.274 128 Q C -0.858 174.931 176.000 -0.352 0.000 1.076 128 Q CA -0.742 54.809 55.803 -0.420 0.000 0.872 128 Q CB 1.417 30.005 28.738 -0.249 0.000 1.383 128 Q HN 0.039 nan 8.270 nan 0.000 0.478 129 E N -0.097 120.008 120.200 -0.159 0.000 2.493 129 E HA 0.136 4.595 4.350 0.182 0.000 0.255 129 E C 0.211 176.650 176.600 -0.270 0.000 0.999 129 E CA 1.068 57.397 56.400 -0.118 0.000 0.934 129 E CB -0.353 29.256 29.700 -0.151 0.000 0.940 129 E HN 0.767 nan 8.360 nan 0.000 0.473 130 G N 3.242 111.858 108.800 -0.306 0.000 2.232 130 G HA2 -0.310 3.759 3.960 0.182 0.000 0.226 130 G HA3 -0.310 3.759 3.960 0.182 0.000 0.226 130 G C 0.279 175.065 174.900 -0.189 0.000 0.996 130 G CA 0.177 44.919 45.100 -0.596 0.000 0.626 130 G HN 0.890 nan 8.290 nan 0.000 0.509 131 S N 0.564 116.227 115.700 -0.063 0.000 2.608 131 S HA 0.541 5.120 4.470 0.182 0.000 0.261 131 S C 0.644 175.349 174.600 0.175 0.000 1.314 131 S CA 0.497 58.703 58.200 0.010 0.000 0.992 131 S CB 0.986 64.103 63.200 -0.139 0.000 0.935 131 S HN 1.267 nan 8.310 nan 0.000 0.564 132 Q N 0.222 120.118 119.800 0.160 0.000 2.492 132 Q HA 0.463 4.912 4.340 0.182 0.000 0.238 132 Q C 0.909 177.042 176.000 0.221 0.000 1.045 132 Q CA -0.236 55.682 55.803 0.191 0.000 0.934 132 Q CB -0.326 28.503 28.738 0.152 0.000 1.276 132 Q HN 1.768 nan 8.270 nan 0.000 0.521 133 G N 1.146 110.038 108.800 0.154 0.000 2.160 133 G HA2 -0.249 3.820 3.960 0.182 0.000 0.244 133 G HA3 -0.249 3.820 3.960 0.182 0.000 0.244 133 G C -0.431 174.404 174.900 -0.107 0.000 1.022 133 G CA 0.163 45.219 45.100 -0.073 0.000 0.741 133 G HN 0.815 nan 8.290 nan 0.000 0.508 134 D N 0.341 120.709 120.400 -0.052 0.000 2.608 134 D HA 0.478 5.227 4.640 0.182 0.000 0.224 134 D C 0.347 176.483 176.300 -0.273 0.000 1.123 134 D CA 0.027 53.893 54.000 -0.224 0.000 1.030 134 D CB -0.439 40.385 40.800 0.039 0.000 1.093 134 D HN 0.559 nan 8.370 nan 0.000 0.497 135 I N 0.657 121.014 120.570 -0.356 0.000 2.775 135 I HA 0.610 4.889 4.170 0.182 0.000 0.295 135 I C -1.916 174.112 176.117 -0.148 0.000 1.287 135 I CA -0.645 60.491 61.300 -0.272 0.000 1.029 135 I CB 1.761 39.483 38.000 -0.464 0.000 1.282 135 I HN 0.184 nan 8.210 nan 0.000 0.426 136 A N 7.500 130.313 122.820 -0.012 0.000 2.455 136 A HA 0.722 5.151 4.320 0.182 0.000 0.300 136 A C -1.778 175.863 177.584 0.095 0.000 1.040 136 A CA -0.505 51.561 52.037 0.048 0.000 0.697 136 A CB 1.578 20.524 19.000 -0.091 0.000 1.265 136 A HN 0.661 nan 8.150 nan 0.000 0.407 137 L N 2.440 123.771 121.223 0.180 0.000 2.276 137 L HA 0.483 4.932 4.340 0.182 0.000 0.286 137 L C -0.822 176.133 176.870 0.143 0.000 1.061 137 L CA -0.249 54.698 54.840 0.179 0.000 0.807 137 L CB 1.037 43.144 42.059 0.080 0.000 1.177 137 L HN 0.602 nan 8.230 nan 0.000 0.429 138 L N 4.312 125.618 121.223 0.139 0.000 2.325 138 L HA 0.466 4.915 4.340 0.182 0.000 0.281 138 L C -0.316 176.495 176.870 -0.098 0.000 1.004 138 L CA -0.437 54.371 54.840 -0.053 0.000 0.823 138 L CB 1.631 43.591 42.059 -0.166 0.000 1.236 138 L HN 0.580 nan 8.230 nan 0.000 0.415 139 Q N 3.578 123.155 119.800 -0.372 0.000 2.303 139 Q HA 0.490 4.939 4.340 0.182 0.000 0.257 139 Q C -0.870 174.870 176.000 -0.432 0.000 0.941 139 Q CA -0.649 54.662 55.803 -0.819 0.000 0.931 139 Q CB 1.362 29.449 28.738 -1.085 0.000 1.215 139 Q HN 0.582 nan 8.270 nan 0.000 0.437 140 L N 2.288 123.288 121.223 -0.371 0.000 2.452 140 L HA 0.074 4.523 4.340 0.182 0.000 0.267 140 L C 1.464 178.222 176.870 -0.187 0.000 1.188 140 L CA -0.252 54.472 54.840 -0.194 0.000 0.821 140 L CB 0.747 42.732 42.059 -0.124 0.000 1.102 140 L HN 0.783 nan 8.230 nan 0.000 0.470 141 S N 0.611 116.246 115.700 -0.108 0.000 2.383 141 S HA -0.041 4.538 4.470 0.182 0.000 0.229 141 S C 0.658 175.204 174.600 -0.089 0.000 1.030 141 S CA 1.171 59.319 58.200 -0.087 0.000 1.002 141 S CB -0.125 63.049 63.200 -0.044 0.000 0.829 141 S HN 0.461 nan 8.310 nan 0.000 0.467 142 R N 0.251 120.701 120.500 -0.084 0.000 2.771 142 R HA 0.436 4.885 4.340 0.182 0.000 0.274 142 R C -3.147 173.101 176.300 -0.086 0.000 0.987 142 R CA -2.412 53.642 56.100 -0.077 0.000 0.908 142 R CB 0.482 30.753 30.300 -0.049 0.000 1.213 142 R HN 0.026 nan 8.270 nan 0.000 0.468 143 P HA 0.189 nan 4.420 nan 0.000 0.272 143 P C -0.299 176.959 177.300 -0.071 0.000 1.223 143 P CA -0.338 62.709 63.100 -0.087 0.000 0.784 143 P CB 0.444 32.090 31.700 -0.090 0.000 0.923 144 I N -1.436 119.095 120.570 -0.064 0.000 2.947 144 I HA 0.593 4.872 4.170 0.182 0.000 0.314 144 I C -0.003 176.032 176.117 -0.135 0.000 1.028 144 I CA -0.679 60.594 61.300 -0.045 0.000 1.077 144 I CB 0.513 38.535 38.000 0.037 0.000 1.274 144 I HN 0.070 nan 8.210 nan 0.000 0.485 145 T N 3.220 117.723 114.554 -0.084 0.000 2.799 145 T HA 0.519 4.978 4.350 0.182 0.000 0.286 145 T C -0.176 174.536 174.700 0.021 0.000 0.973 145 T CA -0.103 61.920 62.100 -0.128 0.000 1.035 145 T CB 0.146 68.985 68.868 -0.049 0.000 0.932 145 T HN 0.312 nan 8.240 nan 0.000 0.469 146 F N 2.202 122.186 119.950 0.056 0.000 2.496 146 F HA 0.397 5.033 4.527 0.180 0.000 0.344 146 F C 1.438 177.273 175.800 0.058 0.000 1.155 146 F CA -0.488 57.551 58.000 0.065 0.000 1.302 146 F CB 0.713 39.752 39.000 0.066 0.000 1.159 146 F HN 0.632 nan 8.300 nan 0.000 0.595 147 S N 1.433 117.297 115.700 0.274 0.000 2.776 147 S HA 0.435 5.014 4.470 0.182 0.000 0.292 147 S C 0.277 174.929 174.600 0.085 0.000 1.187 147 S CA -1.131 57.170 58.200 0.167 0.000 0.834 147 S CB 1.782 65.092 63.200 0.184 0.000 1.199 147 S HN 0.625 nan 8.310 nan 0.000 0.514 148 R N -0.873 119.630 120.500 0.006 0.000 2.241 148 R HA 0.039 4.488 4.340 0.182 0.000 0.224 148 R C 0.641 176.711 176.300 -0.383 0.000 1.101 148 R CA 1.596 57.572 56.100 -0.208 0.000 0.995 148 R CB -0.394 29.720 30.300 -0.310 0.000 0.870 148 R HN 0.686 nan 8.270 nan 0.000 0.463 149 Y N -1.136 119.157 120.300 -0.013 0.000 2.444 149 Y HA 0.310 4.968 4.550 0.181 0.000 0.249 149 Y C 0.311 176.210 175.900 -0.000 0.000 1.134 149 Y CA -0.134 57.948 58.100 -0.029 0.000 1.261 149 Y CB 0.954 39.405 38.460 -0.014 0.000 1.143 149 Y HN -0.145 nan 8.280 nan 0.000 0.523 150 I N 1.841 122.506 120.570 0.157 0.000 2.493 150 I HA 0.380 4.659 4.170 0.182 0.000 0.279 150 I C -0.889 175.300 176.117 0.120 0.000 1.045 150 I CA -0.569 60.834 61.300 0.173 0.000 1.106 150 I CB 0.864 39.005 38.000 0.235 0.000 1.216 150 I HN -0.142 nan 8.210 nan 0.000 0.459 151 R N 5.954 126.467 120.500 0.021 0.000 2.651 151 R HA 0.539 4.988 4.340 0.182 0.000 0.278 151 R C -2.917 173.334 176.300 -0.083 0.000 1.010 151 R CA -1.830 54.157 56.100 -0.188 0.000 0.896 151 R CB 2.783 33.050 30.300 -0.055 0.000 1.211 151 R HN 0.164 nan 8.270 nan 0.000 0.456 152 P HA 0.297 nan 4.420 nan 0.000 0.277 152 P C -0.315 176.932 177.300 -0.089 0.000 1.240 152 P CA -0.473 62.543 63.100 -0.140 0.000 0.798 152 P CB 1.209 32.765 31.700 -0.240 0.000 0.979 153 I N 1.003 121.461 120.570 -0.187 0.000 2.385 153 I HA 0.151 4.430 4.170 0.182 0.000 0.294 153 I C 0.159 176.063 176.117 -0.354 0.000 0.988 153 I CA -0.509 60.433 61.300 -0.597 0.000 1.265 153 I CB 1.103 38.417 38.000 -1.143 0.000 1.388 153 I HN 0.249 nan 8.210 nan 0.000 0.480 154 S N 7.363 122.816 115.700 -0.412 0.000 2.549 154 S HA 0.273 4.852 4.470 0.182 0.000 0.286 154 S C -0.202 174.347 174.600 -0.085 0.000 1.314 154 S CA -0.357 57.671 58.200 -0.285 0.000 1.062 154 S CB 0.292 63.139 63.200 -0.588 0.000 0.865 154 S HN 0.388 nan 8.310 nan 0.000 0.498 155 L N 5.179 126.445 121.223 0.072 0.000 2.307 155 L HA 0.434 4.883 4.340 0.182 0.000 0.282 155 L C -1.847 175.206 176.870 0.305 0.000 1.051 155 L CA -2.073 52.865 54.840 0.163 0.000 0.804 155 L CB 0.726 42.842 42.059 0.096 0.000 1.197 155 L HN 0.401 nan 8.230 nan 0.000 0.431 156 P HA 0.201 nan 4.420 nan 0.000 0.275 156 P C -0.649 176.714 177.300 0.105 0.000 1.228 156 P CA -0.457 62.769 63.100 0.210 0.000 0.786 156 P CB 1.092 32.993 31.700 0.336 0.000 0.927 157 A N 2.192 125.021 122.820 0.014 0.000 2.386 157 A HA 0.390 4.819 4.320 0.182 0.000 0.246 157 A C 1.767 179.348 177.584 -0.005 0.000 1.089 157 A CA 0.320 52.356 52.037 -0.003 0.000 0.790 157 A CB -0.531 18.442 19.000 -0.045 0.000 1.042 157 A HN 0.595 nan 8.150 nan 0.000 0.497 158 A N 0.624 123.441 122.820 -0.006 0.000 1.948 158 A HA -0.184 4.245 4.320 0.182 0.000 0.220 158 A C 1.460 179.020 177.584 -0.040 0.000 1.177 158 A CA 2.193 54.219 52.037 -0.017 0.000 0.636 158 A CB -0.723 18.265 19.000 -0.021 0.000 0.815 158 A HN 0.876 nan 8.150 nan 0.000 0.449 159 N N -0.564 118.099 118.700 -0.062 0.000 2.251 159 N HA 0.412 5.261 4.740 0.182 0.000 0.217 159 N C 0.010 175.433 175.510 -0.145 0.000 1.124 159 N CA 0.306 53.304 53.050 -0.087 0.000 0.843 159 N CB 0.389 38.830 38.487 -0.077 0.000 1.024 159 N HN 0.457 nan 8.380 nan 0.000 0.501 160 A N 0.389 123.103 122.820 -0.178 0.000 2.492 160 A HA 0.378 4.807 4.320 0.182 0.000 0.254 160 A C 0.178 177.524 177.584 -0.398 0.000 1.091 160 A CA 0.185 52.001 52.037 -0.368 0.000 0.768 160 A CB 0.335 19.081 19.000 -0.424 0.000 1.028 160 A HN 0.119 nan 8.150 nan 0.000 0.498 161 S N 1.163 116.557 115.700 -0.509 0.000 2.454 161 S HA 0.668 5.247 4.470 0.182 0.000 0.306 161 S C -1.024 173.234 174.600 -0.569 0.000 1.100 161 S CA -0.171 57.812 58.200 -0.361 0.000 1.087 161 S CB 0.443 63.522 63.200 -0.202 0.000 1.019 161 S HN 0.463 nan 8.310 nan 0.000 0.480 162 F N 3.443 123.340 119.950 -0.088 0.000 2.402 162 F HA 0.424 5.057 4.527 0.177 0.000 0.355 162 F C -2.104 173.655 175.800 -0.068 0.000 1.123 162 F CA -2.154 55.796 58.000 -0.083 0.000 1.021 162 F CB 0.817 39.770 39.000 -0.078 0.000 1.160 162 F HN 0.312 nan 8.300 nan 0.000 0.451 163 P HA 0.087 nan 4.420 nan 0.000 0.271 163 P C -0.567 176.750 177.300 0.028 0.000 1.218 163 P CA -0.465 62.645 63.100 0.016 0.000 0.780 163 P CB 0.494 32.187 31.700 -0.013 0.000 0.901 164 N N 1.464 120.170 118.700 0.011 0.000 2.292 164 N HA 0.109 4.958 4.740 0.182 0.000 0.258 164 N C 1.607 177.123 175.510 0.011 0.000 1.261 164 N CA 1.804 54.857 53.050 0.005 0.000 0.845 164 N CB -0.259 38.227 38.487 -0.001 0.000 1.064 164 N HN 0.803 nan 8.380 nan 0.000 0.471 165 G N 0.143 108.953 108.800 0.017 0.000 2.176 165 G HA2 -0.291 3.778 3.960 0.182 0.000 0.253 165 G HA3 -0.291 3.778 3.960 0.182 0.000 0.253 165 G C 0.091 175.054 174.900 0.105 0.000 0.979 165 G CA 0.121 45.252 45.100 0.053 0.000 0.641 165 G HN 0.575 nan 8.290 nan 0.000 0.530 166 L N 2.350 123.614 121.223 0.069 0.000 2.499 166 L HA 0.338 4.787 4.340 0.182 0.000 0.273 166 L C 0.762 177.741 176.870 0.181 0.000 1.195 166 L CA -0.033 54.856 54.840 0.082 0.000 0.882 166 L CB -0.133 41.971 42.059 0.075 0.000 1.133 166 L HN 0.350 nan 8.230 nan 0.000 0.483 167 H N 5.274 124.351 119.070 0.011 0.000 3.067 167 H HA 0.197 4.861 4.556 0.181 0.000 0.265 167 H C -0.127 175.243 175.328 0.070 0.000 1.234 167 H CA -0.942 55.125 56.048 0.032 0.000 1.452 167 H CB 0.160 29.961 29.762 0.066 0.000 1.527 167 H HN 0.683 nan 8.280 nan 0.000 0.486 168 c N 2.161 120.831 118.600 0.117 0.000 2.328 168 c HA 0.403 5.082 4.570 0.182 0.000 0.378 168 c C 0.775 174.910 174.090 0.075 0.000 1.249 168 c CA -0.578 55.818 56.329 0.111 0.000 2.204 168 c CB 1.565 44.050 42.510 -0.043 0.000 2.218 168 c HN 0.665 nan 8.230 nan 0.000 0.564 169 T N 0.812 115.392 114.554 0.045 0.000 2.824 169 T HA 0.508 4.967 4.350 0.182 0.000 0.282 169 T C -0.830 173.694 174.700 -0.293 0.000 0.993 169 T CA -0.238 61.773 62.100 -0.149 0.000 0.967 169 T CB 1.521 70.207 68.868 -0.303 0.000 0.960 169 T HN 0.579 nan 8.240 nan 0.000 0.441 170 V N 4.262 124.029 119.914 -0.245 0.000 2.547 170 V HA 0.866 5.095 4.120 0.182 0.000 0.299 170 V C -0.287 175.623 176.094 -0.306 0.000 1.040 170 V CA -0.221 61.961 62.300 -0.197 0.000 0.913 170 V CB 1.698 33.530 31.823 0.016 0.000 0.992 170 V HN 1.121 nan 8.190 nan 0.000 0.449 171 T N 2.644 116.999 114.554 -0.332 0.000 2.906 171 T HA 0.983 5.442 4.350 0.182 0.000 0.295 171 T C -0.177 174.343 174.700 -0.300 0.000 1.075 171 T CA -0.228 61.619 62.100 -0.421 0.000 1.005 171 T CB 1.743 70.212 68.868 -0.665 0.000 1.136 171 T HN 1.645 nan 8.240 nan 0.000 0.498 172 G N -0.438 108.130 108.800 -0.388 0.000 2.316 172 G HA2 0.385 4.454 3.960 0.182 0.000 0.296 172 G HA3 0.385 4.454 3.960 0.182 0.000 0.296 172 G C -1.296 173.363 174.900 -0.400 0.000 1.399 172 G CA -0.837 44.064 45.100 -0.332 0.000 0.833 172 G HN 0.667 nan 8.290 nan 0.000 0.565 173 W N 1.090 122.354 121.300 -0.060 0.000 3.102 173 W HA 0.379 5.146 4.660 0.179 0.000 0.401 173 W C 1.140 177.608 176.519 -0.085 0.000 1.070 173 W CA -0.117 57.130 57.345 -0.163 0.000 1.921 173 W CB 0.768 29.976 29.460 -0.420 0.000 1.118 173 W HN 0.827 nan 8.180 nan 0.000 0.647 174 G N -0.028 108.885 108.800 0.188 0.000 2.631 174 G HA2 0.022 4.091 3.960 0.182 0.000 0.271 174 G HA3 0.022 4.091 3.960 0.182 0.000 0.271 174 G C -0.195 174.837 174.900 0.220 0.000 1.302 174 G CA -0.449 44.764 45.100 0.187 0.000 1.002 174 G HN 0.234 nan 8.290 nan 0.000 0.519 175 H N -1.498 117.621 119.070 0.082 0.000 2.948 175 H HA 0.063 4.730 4.556 0.184 0.000 0.351 175 H C 1.423 176.772 175.328 0.036 0.000 1.079 175 H CA 0.156 56.238 56.048 0.056 0.000 1.407 175 H CB 1.233 31.027 29.762 0.053 0.000 1.373 175 H HN 0.274 nan 8.280 nan 0.000 0.605 176 V N -0.332 119.660 119.914 0.131 0.000 3.647 176 V HA 0.518 4.747 4.120 0.182 0.000 0.279 176 V C 0.641 176.765 176.094 0.051 0.000 1.314 176 V CA 0.684 63.024 62.300 0.066 0.000 1.125 176 V CB -0.523 31.321 31.823 0.034 0.000 0.907 176 V HN 0.759 nan 8.190 nan 0.000 0.434 177 A N -0.603 122.257 122.820 0.067 0.000 2.567 177 A HA 0.733 5.162 4.320 0.182 0.000 0.291 177 A C -3.369 174.264 177.584 0.081 0.000 1.048 177 A CA -1.242 50.826 52.037 0.052 0.000 0.661 177 A CB 0.347 19.359 19.000 0.020 0.000 1.288 177 A HN 0.052 nan 8.150 nan 0.000 0.424 178 P HA 0.242 nan 4.420 nan 0.000 0.260 178 P C 0.369 177.720 177.300 0.084 0.000 1.185 178 P CA 1.587 64.749 63.100 0.103 0.000 0.763 178 P CB 0.636 32.377 31.700 0.067 0.000 0.776 179 S N -0.174 115.620 115.700 0.156 0.000 3.380 179 S HA -0.117 4.462 4.470 0.182 0.000 0.300 179 S C 0.260 174.733 174.600 -0.212 0.000 1.255 179 S CA 0.915 59.126 58.200 0.018 0.000 0.963 179 S CB -1.683 61.540 63.200 0.037 0.000 1.106 179 S HN 0.376 nan 8.310 nan 0.000 0.629 180 V N 2.181 121.937 119.914 -0.263 0.000 2.334 180 V HA 0.407 4.636 4.120 0.182 0.000 0.281 180 V C 0.586 176.461 176.094 -0.365 0.000 1.016 180 V CA -0.544 61.607 62.300 -0.247 0.000 0.832 180 V CB 1.708 33.476 31.823 -0.092 0.000 0.999 180 V HN 0.354 nan 8.190 nan 0.000 0.439 181 S N 4.353 119.824 115.700 -0.382 0.000 2.568 181 S HA 0.278 4.857 4.470 0.182 0.000 0.282 181 S C 0.011 174.589 174.600 -0.037 0.000 1.338 181 S CA -0.314 57.771 58.200 -0.192 0.000 1.045 181 S CB 0.626 63.769 63.200 -0.094 0.000 0.873 181 S HN 0.610 nan 8.310 nan 0.000 0.516 182 L N 4.516 125.770 121.223 0.052 0.000 2.559 182 L HA 0.176 4.625 4.340 0.182 0.000 0.274 182 L C -0.109 176.779 176.870 0.029 0.000 1.205 182 L CA 0.543 55.414 54.840 0.052 0.000 0.907 182 L CB -0.027 42.089 42.059 0.095 0.000 1.153 182 L HN 0.567 nan 8.230 nan 0.000 0.490 183 L N 4.861 126.093 121.223 0.015 0.000 2.397 183 L HA 0.114 4.563 4.340 0.182 0.000 0.271 183 L C 0.761 177.635 176.870 0.006 0.000 1.148 183 L CA -0.056 54.787 54.840 0.005 0.000 0.825 183 L CB 1.316 43.376 42.059 0.001 0.000 1.117 183 L HN 0.799 nan 8.230 nan 0.000 0.456 184 T N 5.048 119.601 114.554 -0.002 0.000 2.939 184 T HA 0.051 4.510 4.350 0.182 0.000 0.312 184 T C -1.438 173.259 174.700 -0.005 0.000 1.064 184 T CA -0.732 61.363 62.100 -0.009 0.000 1.136 184 T CB 0.530 69.391 68.868 -0.012 0.000 1.035 184 T HN 0.536 nan 8.240 nan 0.000 0.538 185 P HA 0.169 nan 4.420 nan 0.000 0.255 185 P C -0.442 176.838 177.300 -0.033 0.000 1.301 185 P CA 0.029 63.116 63.100 -0.022 0.000 0.817 185 P CB -0.235 31.455 31.700 -0.017 0.000 1.259 186 K N -0.228 120.168 120.400 -0.006 0.000 3.619 186 K HA -0.105 4.324 4.320 0.182 0.000 0.275 186 K C -2.275 174.386 176.600 0.101 0.000 0.993 186 K CA -0.155 56.162 56.287 0.050 0.000 0.787 186 K CB -1.492 31.011 32.500 0.005 0.000 1.431 186 K HN 0.379 nan 8.250 nan 0.000 0.451 187 P HA -0.002 nan 4.420 nan 0.000 0.275 187 P C 0.031 177.271 177.300 -0.099 0.000 1.227 187 P CA -0.650 62.307 63.100 -0.237 0.000 0.781 187 P CB 0.707 32.270 31.700 -0.229 0.000 0.906 188 L N 3.461 124.582 121.223 -0.171 0.000 2.578 188 L HA -0.024 4.425 4.340 0.182 0.000 0.279 188 L C 0.412 177.139 176.870 -0.238 0.000 1.227 188 L CA 1.057 55.620 54.840 -0.461 0.000 0.900 188 L CB -0.338 41.486 42.059 -0.392 0.000 1.144 188 L HN 0.301 nan 8.230 nan 0.000 0.496 189 Q N 4.801 124.408 119.800 -0.322 0.000 2.222 189 Q HA 0.405 4.854 4.340 0.182 0.000 0.252 189 Q C -0.853 175.020 176.000 -0.212 0.000 0.926 189 Q CA -0.363 55.337 55.803 -0.172 0.000 0.899 189 Q CB 1.769 30.433 28.738 -0.123 0.000 1.250 189 Q HN 0.767 nan 8.270 nan 0.000 0.441 190 Q N 0.555 120.277 119.800 -0.130 0.000 2.421 190 Q HA 0.810 5.259 4.340 0.182 0.000 0.280 190 Q C -1.505 174.441 176.000 -0.091 0.000 1.085 190 Q CA -1.107 54.590 55.803 -0.177 0.000 0.807 190 Q CB 2.161 30.849 28.738 -0.083 0.000 1.405 190 Q HN 0.360 nan 8.270 nan 0.000 0.419 191 L N 0.533 121.692 121.223 -0.107 0.000 2.588 191 L HA 0.371 4.820 4.340 0.182 0.000 0.263 191 L C -1.337 175.525 176.870 -0.013 0.000 0.935 191 L CA -0.187 54.637 54.840 -0.026 0.000 0.891 191 L CB 2.319 44.376 42.059 -0.003 0.000 1.318 191 L HN 0.899 nan 8.230 nan 0.000 0.409 192 E N 3.950 124.175 120.200 0.043 0.000 2.290 192 E HA 0.539 4.998 4.350 0.182 0.000 0.277 192 E C -1.234 175.390 176.600 0.039 0.000 1.035 192 E CA -0.429 56.000 56.400 0.049 0.000 0.873 192 E CB 0.957 30.703 29.700 0.077 0.000 1.029 192 E HN 0.557 nan 8.360 nan 0.000 0.419 193 V N 2.434 122.306 119.914 -0.070 0.000 2.686 193 V HA 0.574 4.803 4.120 0.182 0.000 0.306 193 V C -2.684 173.245 176.094 -0.275 0.000 1.065 193 V CA -2.488 59.680 62.300 -0.220 0.000 0.894 193 V CB 1.399 33.121 31.823 -0.168 0.000 1.004 193 V HN 0.592 nan 8.190 nan 0.000 0.424 194 P HA 0.391 nan 4.420 nan 0.000 0.278 194 P C -0.299 176.894 177.300 -0.179 0.000 1.238 194 P CA -0.377 62.608 63.100 -0.193 0.000 0.794 194 P CB 1.096 32.690 31.700 -0.178 0.000 0.955 195 L N 3.209 124.377 121.223 -0.091 0.000 2.416 195 L HA 0.278 4.727 4.340 0.182 0.000 0.272 195 L C 0.644 177.469 176.870 -0.076 0.000 1.161 195 L CA 0.076 54.856 54.840 -0.099 0.000 0.845 195 L CB -0.190 41.835 42.059 -0.057 0.000 1.119 195 L HN 0.271 nan 8.230 nan 0.000 0.464 196 I N 1.995 122.520 120.570 -0.075 0.000 2.466 196 I HA 0.162 4.441 4.170 0.182 0.000 0.289 196 I C 0.346 176.444 176.117 -0.032 0.000 1.026 196 I CA -0.409 60.862 61.300 -0.049 0.000 1.078 196 I CB 2.178 40.147 38.000 -0.051 0.000 1.249 196 I HN 0.669 nan 8.210 nan 0.000 0.429 197 S N 5.598 121.287 115.700 -0.019 0.000 2.573 197 S HA 0.095 4.674 4.470 0.182 0.000 0.277 197 S C 1.360 175.948 174.600 -0.020 0.000 1.346 197 S CA -0.396 57.794 58.200 -0.015 0.000 1.034 197 S CB 0.776 63.972 63.200 -0.007 0.000 0.879 197 S HN 0.830 nan 8.310 nan 0.000 0.528 198 R N 1.164 121.644 120.500 -0.033 0.000 2.159 198 R HA -0.125 4.324 4.340 0.182 0.000 0.237 198 R C 1.345 177.625 176.300 -0.033 0.000 1.131 198 R CA 1.701 57.765 56.100 -0.059 0.000 0.982 198 R CB -0.607 29.636 30.300 -0.096 0.000 0.868 198 R HN 0.687 nan 8.270 nan 0.000 0.453 199 E N 0.812 121.008 120.200 -0.006 0.000 2.047 199 E HA -0.079 4.380 4.350 0.182 0.000 0.191 199 E C 2.003 178.626 176.600 0.038 0.000 0.987 199 E CA 1.974 58.387 56.400 0.022 0.000 0.799 199 E CB -0.272 29.443 29.700 0.025 0.000 0.752 199 E HN 0.283 nan 8.360 nan 0.000 0.449 200 T N -0.077 114.494 114.554 0.029 0.000 2.777 200 T HA -0.185 4.274 4.350 0.182 0.000 0.266 200 T C 1.996 176.730 174.700 0.057 0.000 1.040 200 T CA 1.139 63.261 62.100 0.036 0.000 1.141 200 T CB -0.576 68.304 68.868 0.020 0.000 0.868 200 T HN 0.311 nan 8.240 nan 0.000 0.444 201 c N 2.103 120.737 118.600 0.055 0.000 2.413 201 c HA -0.115 4.564 4.570 0.182 0.000 0.276 201 c C 2.710 176.922 174.090 0.203 0.000 1.236 201 c CA 0.833 57.230 56.329 0.113 0.000 1.735 201 c CB -1.397 41.143 42.510 0.050 0.000 2.031 201 c HN 0.507 nan 8.230 nan 0.000 0.474 202 N N 0.769 119.544 118.700 0.126 0.000 2.104 202 N HA -0.095 4.754 4.740 0.182 0.000 0.190 202 N C 1.888 177.518 175.510 0.200 0.000 1.024 202 N CA 1.714 54.868 53.050 0.174 0.000 0.853 202 N CB -0.576 37.990 38.487 0.133 0.000 1.008 202 N HN 0.652 nan 8.380 nan 0.000 0.424 203 A N 1.256 124.159 122.820 0.139 0.000 1.902 203 A HA -0.066 4.363 4.320 0.182 0.000 0.217 203 A C 2.434 180.081 177.584 0.105 0.000 1.181 203 A CA 0.891 52.995 52.037 0.111 0.000 0.623 203 A CB -0.688 18.357 19.000 0.076 0.000 0.818 203 A HN 0.208 nan 8.150 nan 0.000 0.443 204 L N -2.368 118.915 121.223 0.101 0.000 2.017 204 L HA -0.209 4.240 4.340 0.182 0.000 0.208 204 L C 2.549 179.429 176.870 0.018 0.000 1.073 204 L CA 1.593 56.456 54.840 0.037 0.000 0.745 204 L CB -0.718 41.339 42.059 -0.004 0.000 0.894 204 L HN 0.450 nan 8.230 nan 0.000 0.432 205 Y N 0.329 120.663 120.300 0.055 0.000 2.403 205 Y HA -0.201 4.464 4.550 0.192 0.000 0.291 205 Y C 2.381 178.352 175.900 0.118 0.000 1.143 205 Y CA 1.079 59.233 58.100 0.089 0.000 1.257 205 Y CB -0.306 38.247 38.460 0.154 0.000 0.984 205 Y HN 0.286 nan 8.280 nan 0.000 0.550 206 N N 0.268 119.106 118.700 0.231 0.000 2.459 206 N HA -0.025 4.824 4.740 0.182 0.000 0.181 206 N C 0.065 175.637 175.510 0.104 0.000 1.046 206 N CA 0.623 53.773 53.050 0.167 0.000 0.904 206 N CB -0.189 38.384 38.487 0.142 0.000 0.964 206 N HN 0.253 nan 8.380 nan 0.000 0.444 207 I N 2.052 122.664 120.570 0.069 0.000 2.452 207 I HA -0.040 4.239 4.170 0.182 0.000 0.287 207 I C 0.003 176.138 176.117 0.029 0.000 1.079 207 I CA 0.024 61.345 61.300 0.035 0.000 1.387 207 I CB 0.296 38.301 38.000 0.009 0.000 1.404 207 I HN 0.004 nan 8.210 nan 0.000 0.522 208 D N 3.779 124.200 120.400 0.035 0.000 2.772 208 D HA -0.173 4.576 4.640 0.182 0.000 0.233 208 D C 0.266 176.599 176.300 0.055 0.000 1.143 208 D CA 0.846 54.867 54.000 0.034 0.000 0.700 208 D CB -0.872 39.938 40.800 0.017 0.000 1.076 208 D HN 0.676 nan 8.370 nan 0.000 0.430 209 A N 0.260 123.128 122.820 0.081 0.000 2.371 209 A HA 0.304 4.733 4.320 0.182 0.000 0.257 209 A C 0.713 178.358 177.584 0.102 0.000 1.089 209 A CA -0.118 51.994 52.037 0.125 0.000 0.794 209 A CB 0.668 19.765 19.000 0.163 0.000 1.029 209 A HN 0.113 nan 8.150 nan 0.000 0.488 210 K N 3.198 123.672 120.400 0.123 0.000 2.378 210 K HA 0.165 4.594 4.320 0.182 0.000 0.288 210 K C -1.532 175.098 176.600 0.051 0.000 1.057 210 K CA -1.431 54.904 56.287 0.079 0.000 0.971 210 K CB 0.876 33.425 32.500 0.082 0.000 0.975 210 K HN 0.503 nan 8.250 nan 0.000 0.475 211 P HA -0.262 nan 4.420 nan 0.000 0.216 211 P C 0.861 178.153 177.300 -0.012 0.000 1.153 211 P CA 1.464 64.572 63.100 0.013 0.000 0.858 211 P CB 0.206 31.911 31.700 0.008 0.000 0.789 212 E N 0.622 120.809 120.200 -0.021 0.000 2.478 212 E HA -0.087 4.372 4.350 0.182 0.000 0.198 212 E C 0.138 176.689 176.600 -0.081 0.000 1.046 212 E CA 0.610 56.983 56.400 -0.045 0.000 0.870 212 E CB -0.361 29.317 29.700 -0.037 0.000 0.818 212 E HN 0.389 nan 8.360 nan 0.000 0.527 213 E N 2.749 122.893 120.200 -0.094 0.000 2.175 213 E HA 0.312 4.771 4.350 0.182 0.000 0.278 213 E C -2.265 174.194 176.600 -0.235 0.000 0.969 213 E CA -2.315 53.961 56.400 -0.207 0.000 0.796 213 E CB 1.293 30.838 29.700 -0.259 0.000 1.104 213 E HN 0.142 nan 8.360 nan 0.000 0.395 214 P HA 0.169 nan 4.420 nan 0.000 0.281 214 P C -0.810 176.200 177.300 -0.483 0.000 1.252 214 P CA -0.254 62.686 63.100 -0.268 0.000 0.778 214 P CB 0.771 32.323 31.700 -0.247 0.000 0.895 215 H N 2.618 121.671 119.070 -0.029 0.000 2.379 215 H HA 0.257 4.920 4.556 0.178 0.000 0.229 215 H C -1.185 174.247 175.328 0.172 0.000 1.423 215 H CA -0.478 55.541 56.048 -0.048 0.000 1.375 215 H CB -0.216 29.693 29.762 0.245 0.000 1.592 215 H HN 0.378 nan 8.280 nan 0.000 0.507 216 F N 1.967 121.939 119.950 0.036 0.000 2.385 216 F HA 0.342 4.974 4.527 0.174 0.000 0.360 216 F C -0.261 175.718 175.800 0.298 0.000 1.122 216 F CA -0.805 57.271 58.000 0.127 0.000 1.090 216 F CB 0.811 39.826 39.000 0.025 0.000 1.150 216 F HN -0.083 nan 8.300 nan 0.000 0.472 217 V N 7.173 126.861 119.914 -0.376 0.000 2.387 217 V HA 0.103 4.332 4.120 0.182 0.000 0.260 217 V C 0.304 175.955 176.094 -0.740 0.000 1.054 217 V CA -0.561 61.536 62.300 -0.339 0.000 0.967 217 V CB 0.224 31.882 31.823 -0.275 0.000 1.036 217 V HN 0.693 nan 8.190 nan 0.000 0.481 218 Q N 3.136 122.704 119.800 -0.387 0.000 2.500 218 Q HA 0.201 4.650 4.340 0.182 0.000 0.215 218 Q C 1.133 177.056 176.000 -0.129 0.000 1.062 218 Q CA -0.289 55.365 55.803 -0.248 0.000 0.996 218 Q CB 1.091 29.865 28.738 0.060 0.000 1.239 218 Q HN 0.678 nan 8.270 nan 0.000 0.578 219 E N 0.783 120.972 120.200 -0.019 0.000 2.265 219 E HA -0.170 4.289 4.350 0.182 0.000 0.196 219 E C 0.603 177.196 176.600 -0.012 0.000 0.996 219 E CA 1.048 57.443 56.400 -0.008 0.000 0.832 219 E CB 0.147 29.860 29.700 0.023 0.000 0.756 219 E HN 0.526 nan 8.360 nan 0.000 0.491 220 D N -0.229 120.180 120.400 0.015 0.000 2.336 220 D HA 0.005 4.754 4.640 0.182 0.000 0.228 220 D C 0.369 176.711 176.300 0.071 0.000 1.120 220 D CA 0.109 54.131 54.000 0.038 0.000 0.839 220 D CB 0.015 40.878 40.800 0.104 0.000 0.932 220 D HN 0.077 nan 8.370 nan 0.000 0.509 221 M N 0.006 119.619 119.600 0.022 0.000 2.662 221 M HA 0.495 5.084 4.480 0.182 0.000 0.310 221 M C -0.999 175.286 176.300 -0.024 0.000 1.204 221 M CA -1.132 54.171 55.300 0.006 0.000 0.891 221 M CB 3.474 36.057 32.600 -0.027 0.000 1.732 221 M HN -0.185 nan 8.290 nan 0.000 0.467 222 V N 0.319 120.226 119.914 -0.013 0.000 3.130 222 V HA 0.671 4.900 4.120 0.182 0.000 0.310 222 V C -1.440 174.654 176.094 0.001 0.000 1.158 222 V CA -0.422 61.864 62.300 -0.023 0.000 1.029 222 V CB 2.465 34.272 31.823 -0.027 0.000 1.057 222 V HN 1.071 nan 8.190 nan 0.000 0.436 223 c N 2.386 120.977 118.600 -0.015 0.000 2.505 223 c HA 1.037 5.716 4.570 0.182 0.000 0.358 223 c C 0.148 174.228 174.090 -0.017 0.000 1.226 223 c CA -0.100 56.249 56.329 0.033 0.000 1.900 223 c CB 1.204 43.710 42.510 -0.006 0.000 2.306 223 c HN 1.236 nan 8.230 nan 0.000 0.512 224 A N 0.462 123.299 122.820 0.028 0.000 2.540 224 A HA 0.906 5.335 4.320 0.182 0.000 0.297 224 A C -0.281 177.248 177.584 -0.092 0.000 1.056 224 A CA 0.454 52.424 52.037 -0.111 0.000 0.700 224 A CB 1.034 19.863 19.000 -0.285 0.000 1.280 224 A HN 2.202 nan 8.150 nan 0.000 0.398 225 G N 0.089 108.714 108.800 -0.293 0.000 2.366 225 G HA2 0.443 4.512 3.960 0.182 0.000 0.190 225 G HA3 0.443 4.512 3.960 0.182 0.000 0.190 225 G C -1.797 172.678 174.900 -0.708 0.000 1.299 225 G CA -0.158 44.704 45.100 -0.396 0.000 1.056 225 G HN 1.310 nan 8.290 nan 0.000 0.468 226 Y N -1.082 119.201 120.300 -0.028 0.000 2.470 226 Y HA 0.513 5.174 4.550 0.184 0.000 0.341 226 Y C 1.198 177.075 175.900 -0.037 0.000 1.021 226 Y CA -0.653 57.428 58.100 -0.031 0.000 1.025 226 Y CB 2.119 40.559 38.460 -0.035 0.000 1.266 226 Y HN 0.333 nan 8.280 nan 0.000 0.448 227 V N 0.583 120.557 119.914 0.099 0.000 2.392 227 V HA -0.191 4.038 4.120 0.182 0.000 0.249 227 V C 0.996 177.109 176.094 0.031 0.000 1.059 227 V CA 1.647 63.969 62.300 0.037 0.000 1.051 227 V CB -0.355 31.486 31.823 0.029 0.000 0.658 227 V HN 0.706 nan 8.190 nan 0.000 0.455 228 E N -0.084 120.151 120.200 0.059 0.000 2.351 228 E HA 0.354 4.813 4.350 0.182 0.000 0.255 228 E C 0.572 177.186 176.600 0.022 0.000 1.188 228 E CA 0.449 56.863 56.400 0.023 0.000 0.940 228 E CB 0.363 30.068 29.700 0.008 0.000 1.094 228 E HN 0.271 nan 8.360 nan 0.000 0.474 229 G N -1.192 107.605 108.800 -0.005 0.000 2.485 229 G HA2 0.357 4.426 3.960 0.182 0.000 0.260 229 G HA3 0.357 4.426 3.960 0.182 0.000 0.260 229 G C 0.736 175.628 174.900 -0.014 0.000 1.459 229 G CA 0.393 45.489 45.100 -0.007 0.000 1.060 229 G HN 0.625 nan 8.290 nan 0.000 0.546 230 G N -1.486 107.305 108.800 -0.015 0.000 2.358 230 G HA2 -0.228 3.841 3.960 0.182 0.000 0.224 230 G HA3 -0.228 3.841 3.960 0.182 0.000 0.224 230 G C 0.418 175.302 174.900 -0.026 0.000 1.073 230 G CA 0.729 45.809 45.100 -0.033 0.000 0.635 230 G HN 0.770 nan 8.290 nan 0.000 0.509 231 K N 0.881 121.281 120.400 0.000 0.000 2.604 231 K HA 0.613 5.042 4.320 0.182 0.000 0.247 231 K C -1.633 175.045 176.600 0.130 0.000 0.956 231 K CA -0.671 55.639 56.287 0.039 0.000 0.896 231 K CB 2.146 34.618 32.500 -0.046 0.000 1.131 231 K HN 0.207 nan 8.250 nan 0.000 0.440 232 D N 0.685 121.133 120.400 0.081 0.000 2.710 232 D HA 0.381 5.130 4.640 0.182 0.000 0.276 232 D C -1.483 174.842 176.300 0.042 0.000 1.267 232 D CA -0.448 53.594 54.000 0.070 0.000 0.772 232 D CB 1.766 42.594 40.800 0.048 0.000 1.299 232 D HN 0.456 nan 8.370 nan 0.000 0.421 233 A N 0.194 123.030 122.820 0.026 0.000 2.340 233 A HA 0.653 5.082 4.320 0.182 0.000 0.268 233 A C -0.057 177.524 177.584 -0.005 0.000 1.100 233 A CA -0.174 51.863 52.037 -0.000 0.000 0.803 233 A CB 0.269 19.249 19.000 -0.033 0.000 1.043 233 A HN 0.603 nan 8.150 nan 0.000 0.488 234 c N -0.335 118.269 118.600 0.007 0.000 3.028 234 c HA 0.613 5.291 4.570 0.182 0.000 0.338 234 c C 0.137 174.206 174.090 -0.036 0.000 1.366 234 c CA -0.602 55.733 56.329 0.010 0.000 1.610 234 c CB 1.189 43.740 42.510 0.068 0.000 2.063 234 c HN 0.975 nan 8.230 nan 0.000 0.463 235 Q N 0.524 120.254 119.800 -0.116 0.000 2.283 235 Q HA 0.394 4.843 4.340 0.182 0.000 0.301 235 Q C 1.041 176.892 176.000 -0.248 0.000 1.063 235 Q CA 2.030 57.696 55.803 -0.228 0.000 0.952 235 Q CB -0.242 28.261 28.738 -0.392 0.000 1.166 235 Q HN 1.402 nan 8.270 nan 0.000 0.381 236 G N 3.861 112.621 108.800 -0.067 0.000 2.234 236 G HA2 -0.232 3.837 3.960 0.182 0.000 0.235 236 G HA3 -0.232 3.837 3.960 0.182 0.000 0.235 236 G C 0.560 175.599 174.900 0.233 0.000 0.997 236 G CA 0.250 45.417 45.100 0.113 0.000 0.623 236 G HN 0.663 nan 8.290 nan 0.000 0.514 237 D N 0.972 121.440 120.400 0.113 0.000 2.305 237 D HA 0.189 4.938 4.640 0.182 0.000 0.206 237 D C 1.477 177.816 176.300 0.064 0.000 0.974 237 D CA 0.793 54.851 54.000 0.097 0.000 0.871 237 D CB 0.050 40.868 40.800 0.030 0.000 0.947 237 D HN 0.372 nan 8.370 nan 0.000 0.516 238 S N -0.764 114.965 115.700 0.048 0.000 2.563 238 S HA 0.322 4.901 4.470 0.182 0.000 0.284 238 S C 1.530 176.130 174.600 -0.000 0.000 1.331 238 S CA 0.756 58.983 58.200 0.045 0.000 1.047 238 S CB 1.085 64.393 63.200 0.181 0.000 0.859 238 S HN 0.457 nan 8.310 nan 0.000 0.514 239 G N 1.705 110.492 108.800 -0.023 0.000 2.253 239 G HA2 -0.191 3.878 3.960 0.182 0.000 0.251 239 G HA3 -0.191 3.878 3.960 0.182 0.000 0.251 239 G C 0.419 175.358 174.900 0.065 0.000 0.998 239 G CA 0.011 45.101 45.100 -0.017 0.000 0.621 239 G HN 1.109 nan 8.290 nan 0.000 0.524 240 G N 0.635 109.482 108.800 0.079 0.000 2.588 240 G HA2 0.663 4.732 3.960 0.182 0.000 0.281 240 G HA3 0.663 4.732 3.960 0.182 0.000 0.281 240 G C -2.195 172.772 174.900 0.112 0.000 1.236 240 G CA -0.496 44.668 45.100 0.107 0.000 0.969 240 G HN 0.304 nan 8.290 nan 0.000 0.504 241 P HA 0.208 nan 4.420 nan 0.000 0.279 241 P C -0.844 176.483 177.300 0.045 0.000 1.239 241 P CA -0.445 62.718 63.100 0.104 0.000 0.789 241 P CB 1.696 33.518 31.700 0.202 0.000 0.933 242 L N 3.173 124.399 121.223 0.004 0.000 2.283 242 L HA 0.320 4.769 4.340 0.182 0.000 0.281 242 L C -0.388 176.413 176.870 -0.115 0.000 1.033 242 L CA 0.035 54.781 54.840 -0.156 0.000 0.848 242 L CB 0.329 42.112 42.059 -0.460 0.000 1.226 242 L HN 0.197 nan 8.230 nan 0.000 0.429 243 S N 4.013 119.699 115.700 -0.023 0.000 2.452 243 S HA 0.487 5.066 4.470 0.182 0.000 0.284 243 S C -0.481 174.329 174.600 0.350 0.000 1.171 243 S CA -0.529 57.786 58.200 0.193 0.000 1.064 243 S CB 0.495 63.935 63.200 0.400 0.000 0.967 243 S HN 0.679 nan 8.310 nan 0.000 0.484 244 c N 5.505 124.262 118.600 0.262 0.000 2.417 244 c HA 0.613 5.292 4.570 0.182 0.000 0.324 244 c C -2.376 171.798 174.090 0.140 0.000 1.240 244 c CA -1.730 54.704 56.329 0.175 0.000 1.632 244 c CB 1.238 43.677 42.510 -0.118 0.000 2.241 244 c HN 0.578 nan 8.230 nan 0.000 0.499 245 P HA 0.386 nan 4.420 nan 0.000 0.287 245 P C -1.113 176.082 177.300 -0.175 0.000 1.294 245 P CA 0.115 62.852 63.100 -0.605 0.000 0.776 245 P CB 0.944 32.131 31.700 -0.854 0.000 0.889 246 V N 3.847 123.728 119.914 -0.056 0.000 2.623 246 V HA 0.188 4.417 4.120 0.182 0.000 0.304 246 V C 0.518 176.632 176.094 0.033 0.000 1.054 246 V CA -0.706 61.618 62.300 0.040 0.000 0.882 246 V CB 1.287 33.178 31.823 0.113 0.000 1.002 246 V HN 0.598 nan 8.190 nan 0.000 0.424 247 E N 3.371 123.555 120.200 -0.025 0.000 2.199 247 E HA -0.303 4.156 4.350 0.182 0.000 0.208 247 E C 1.273 177.857 176.600 -0.025 0.000 1.310 247 E CA 0.730 57.119 56.400 -0.019 0.000 0.709 247 E CB -1.084 28.619 29.700 0.005 0.000 1.127 247 E HN 1.571 nan 8.360 nan 0.000 0.354 248 G N -0.996 107.756 108.800 -0.079 0.000 2.205 248 G HA2 -0.331 3.738 3.960 0.182 0.000 0.261 248 G HA3 -0.331 3.738 3.960 0.182 0.000 0.261 248 G C 0.325 175.164 174.900 -0.103 0.000 0.980 248 G CA 0.694 45.746 45.100 -0.080 0.000 0.632 248 G HN 0.302 nan 8.290 nan 0.000 0.533 249 L N -2.192 118.952 121.223 -0.132 0.000 2.260 249 L HA 0.883 5.332 4.340 0.182 0.000 0.265 249 L C -0.263 176.413 176.870 -0.324 0.000 1.015 249 L CA -1.529 53.228 54.840 -0.138 0.000 0.826 249 L CB 1.137 43.112 42.059 -0.139 0.000 1.373 249 L HN 0.100 nan 8.230 nan 0.000 0.450 250 W N -0.580 120.632 121.300 -0.148 0.000 2.656 250 W HA 0.570 5.337 4.660 0.178 0.000 0.327 250 W C -1.053 175.215 176.519 -0.418 0.000 1.041 250 W CA -0.212 57.068 57.345 -0.108 0.000 1.229 250 W CB 1.077 30.549 29.460 0.019 0.000 1.397 250 W HN 0.097 nan 8.180 nan 0.000 0.479 251 Y N 2.186 122.541 120.300 0.091 0.000 2.509 251 Y HA 0.465 5.122 4.550 0.179 0.000 0.341 251 Y C -0.035 175.786 175.900 -0.133 0.000 1.038 251 Y CA -1.364 56.724 58.100 -0.020 0.000 1.089 251 Y CB 1.499 40.045 38.460 0.144 0.000 1.241 251 Y HN 0.152 nan 8.280 nan 0.000 0.468 252 L N 2.495 123.705 121.223 -0.021 0.000 2.462 252 L HA 0.194 4.643 4.340 0.182 0.000 0.283 252 L C 0.800 177.606 176.870 -0.107 0.000 1.166 252 L CA 0.805 55.598 54.840 -0.079 0.000 0.964 252 L CB -0.447 41.574 42.059 -0.063 0.000 1.294 252 L HN 0.805 nan 8.230 nan 0.000 0.449 253 T N 2.338 116.712 114.554 -0.300 0.000 2.896 253 T HA 0.211 4.670 4.350 0.182 0.000 0.263 253 T C 0.694 175.255 174.700 -0.232 0.000 1.050 253 T CA 0.910 62.690 62.100 -0.533 0.000 1.140 253 T CB -0.008 68.302 68.868 -0.929 0.000 0.877 253 T HN 0.675 nan 8.240 nan 0.000 0.457 254 G N -0.094 108.613 108.800 -0.155 0.000 2.696 254 G HA2 0.660 4.729 3.960 0.182 0.000 0.295 254 G HA3 0.660 4.729 3.960 0.182 0.000 0.295 254 G C -1.656 173.315 174.900 0.119 0.000 1.398 254 G CA -0.781 44.312 45.100 -0.010 0.000 0.920 254 G HN 0.271 nan 8.290 nan 0.000 0.492 255 I N 1.359 122.040 120.570 0.185 0.000 2.389 255 I HA 0.215 4.494 4.170 0.182 0.000 0.288 255 I C 0.173 176.372 176.117 0.136 0.000 0.999 255 I CA -1.003 60.387 61.300 0.150 0.000 1.129 255 I CB 2.135 40.180 38.000 0.075 0.000 1.288 255 I HN 0.133 nan 8.210 nan 0.000 0.444 256 V N 5.687 125.648 119.914 0.078 0.000 2.506 256 V HA -0.083 4.146 4.120 0.182 0.000 0.296 256 V C 0.921 176.937 176.094 -0.130 0.000 1.004 256 V CA 0.741 62.904 62.300 -0.229 0.000 1.150 256 V CB 0.568 32.301 31.823 -0.149 0.000 0.911 256 V HN 0.962 nan 8.190 nan 0.000 0.476 257 S N 5.348 120.913 115.700 -0.226 0.000 2.826 257 S HA 0.363 4.942 4.470 0.182 0.000 0.193 257 S C 0.121 174.793 174.600 0.121 0.000 0.838 257 S CA 0.100 58.329 58.200 0.048 0.000 0.844 257 S CB 0.455 63.681 63.200 0.044 0.000 0.816 257 S HN 0.887 nan 8.310 nan 0.000 0.626 258 W N -0.307 120.910 121.300 -0.137 0.000 2.961 258 W HA 0.648 5.400 4.660 0.153 0.000 0.368 258 W C -0.354 176.101 176.519 -0.107 0.000 1.213 258 W CA -0.500 56.769 57.345 -0.127 0.000 1.173 258 W CB 0.369 29.763 29.460 -0.111 0.000 1.487 258 W HN 0.664 nan 8.180 nan 0.000 0.585 259 G N 0.076 109.096 108.800 0.367 0.000 2.322 259 G HA2 0.182 4.251 3.960 0.182 0.000 0.295 259 G HA3 0.182 4.251 3.960 0.182 0.000 0.295 259 G C -1.810 173.263 174.900 0.287 0.000 1.369 259 G CA -0.689 44.567 45.100 0.261 0.000 0.821 259 G HN 0.524 nan 8.290 nan 0.000 0.536 260 D N -0.217 120.293 120.400 0.182 0.000 2.348 260 D HA 0.538 5.287 4.640 0.182 0.000 0.272 260 D C 1.272 177.615 176.300 0.073 0.000 1.237 260 D CA 0.598 54.648 54.000 0.084 0.000 1.042 260 D CB 0.924 41.707 40.800 -0.028 0.000 1.117 260 D HN 0.783 nan 8.370 nan 0.000 0.548 261 A N 0.084 122.937 122.820 0.055 0.000 2.566 261 A HA 0.099 4.528 4.320 0.182 0.000 0.245 261 A C 0.873 178.475 177.584 0.030 0.000 1.056 261 A CA 0.025 52.091 52.037 0.048 0.000 0.757 261 A CB -0.878 18.146 19.000 0.041 0.000 0.979 261 A HN 0.591 nan 8.150 nan 0.000 0.508 262 c N 2.699 121.323 118.600 0.040 0.000 2.634 262 c HA 0.558 5.237 4.570 0.182 0.000 0.418 262 c C 1.507 175.611 174.090 0.023 0.000 1.373 262 c CA 0.153 56.501 56.329 0.030 0.000 1.756 262 c CB -0.833 41.702 42.510 0.041 0.000 2.589 262 c HN 2.555 nan 8.230 nan 0.000 0.602 263 G N 2.632 111.440 108.800 0.013 0.000 2.176 263 G HA2 0.120 4.189 3.960 0.182 0.000 0.253 263 G HA3 0.120 4.189 3.960 0.182 0.000 0.253 263 G C 0.405 175.302 174.900 -0.006 0.000 0.979 263 G CA 0.311 45.418 45.100 0.011 0.000 0.641 263 G HN 2.148 nan 8.290 nan 0.000 0.530 264 A N 0.540 123.348 122.820 -0.021 0.000 2.445 264 A HA 0.613 5.042 4.320 0.182 0.000 0.242 264 A C 1.068 178.616 177.584 -0.060 0.000 1.075 264 A CA 0.681 52.695 52.037 -0.038 0.000 0.777 264 A CB 0.082 19.052 19.000 -0.049 0.000 1.013 264 A HN 1.456 nan 8.150 nan 0.000 0.493 265 R N 2.168 122.637 120.500 -0.051 0.000 2.679 265 R HA 0.130 4.579 4.340 0.182 0.000 0.268 265 R C -0.249 175.986 176.300 -0.110 0.000 1.044 265 R CA 0.215 56.282 56.100 -0.056 0.000 1.105 265 R CB 0.014 30.293 30.300 -0.035 0.000 0.989 265 R HN 0.722 nan 8.270 nan 0.000 0.447 266 N N 0.477 119.107 118.700 -0.116 0.000 2.741 266 N HA -0.157 4.692 4.740 0.182 0.000 0.251 266 N C -0.992 174.267 175.510 -0.417 0.000 1.112 266 N CA 1.125 54.064 53.050 -0.184 0.000 0.750 266 N CB -0.524 37.881 38.487 -0.136 0.000 1.119 266 N HN 0.696 nan 8.380 nan 0.000 0.561 267 R N -0.838 119.416 120.500 -0.410 0.000 2.638 267 R HA 0.263 4.712 4.340 0.182 0.000 0.261 267 R C -2.537 173.609 176.300 -0.256 0.000 1.515 267 R CA -1.005 54.688 56.100 -0.677 0.000 1.623 267 R CB 1.164 31.174 30.300 -0.483 0.000 1.347 267 R HN 0.145 nan 8.270 nan 0.000 0.705 268 P HA 0.090 nan 4.420 nan 0.000 0.274 268 P C 0.551 177.877 177.300 0.044 0.000 1.237 268 P CA -0.040 63.058 63.100 -0.003 0.000 0.793 268 P CB 0.838 32.536 31.700 -0.003 0.000 0.977 269 G N 0.458 109.265 108.800 0.011 0.000 2.484 269 G HA2 0.332 4.401 3.960 0.182 0.000 0.235 269 G HA3 0.332 4.401 3.960 0.182 0.000 0.235 269 G C -0.421 174.335 174.900 -0.240 0.000 1.282 269 G CA -0.286 44.729 45.100 -0.141 0.000 0.857 269 G HN 0.352 nan 8.290 nan 0.000 0.571 270 V N 2.156 121.696 119.914 -0.623 0.000 2.513 270 V HA 0.488 4.717 4.120 0.182 0.000 0.299 270 V C -0.891 174.766 176.094 -0.727 0.000 1.035 270 V CA -0.628 61.237 62.300 -0.724 0.000 0.889 270 V CB 1.125 32.022 31.823 -1.543 0.000 0.988 270 V HN 0.626 nan 8.190 nan 0.000 0.440 271 Y N 0.676 120.804 120.300 -0.286 0.000 2.462 271 Y HA 0.491 5.145 4.550 0.174 0.000 0.346 271 Y C 0.643 176.488 175.900 -0.091 0.000 0.976 271 Y CA -0.821 57.188 58.100 -0.152 0.000 1.044 271 Y CB 2.064 40.450 38.460 -0.123 0.000 1.230 271 Y HN 0.532 nan 8.280 nan 0.000 0.455 272 T N 4.320 118.938 114.554 0.107 0.000 2.814 272 T HA 0.307 4.766 4.350 0.182 0.000 0.297 272 T C 0.079 174.861 174.700 0.135 0.000 0.956 272 T CA -0.457 61.712 62.100 0.116 0.000 1.123 272 T CB 0.037 68.950 68.868 0.074 0.000 0.902 272 T HN 0.351 nan 8.240 nan 0.000 0.528 273 L N 3.053 124.359 121.223 0.140 0.000 2.418 273 L HA 0.196 4.645 4.340 0.182 0.000 0.274 273 L C 1.684 178.666 176.870 0.187 0.000 1.135 273 L CA -0.522 54.389 54.840 0.118 0.000 0.870 273 L CB 0.461 42.570 42.059 0.083 0.000 1.154 273 L HN 0.846 nan 8.230 nan 0.000 0.462 274 A N 2.288 125.195 122.820 0.145 0.000 2.019 274 A HA -0.157 4.272 4.320 0.182 0.000 0.219 274 A C 2.313 180.010 177.584 0.188 0.000 1.164 274 A CA 1.650 53.799 52.037 0.187 0.000 0.644 274 A CB -0.403 18.674 19.000 0.128 0.000 0.805 274 A HN 0.864 nan 8.150 nan 0.000 0.449 275 S N -0.301 115.486 115.700 0.145 0.000 2.399 275 S HA -0.130 4.449 4.470 0.182 0.000 0.231 275 S C 1.875 176.478 174.600 0.004 0.000 1.022 275 S CA 1.545 59.802 58.200 0.095 0.000 0.983 275 S CB -0.710 62.553 63.200 0.104 0.000 0.803 275 S HN 0.415 nan 8.310 nan 0.000 0.480 276 S N 0.516 116.180 115.700 -0.061 0.000 2.469 276 S HA 0.050 4.629 4.470 0.182 0.000 0.238 276 S C 0.417 174.584 174.600 -0.721 0.000 0.998 276 S CA 0.842 58.817 58.200 -0.375 0.000 0.957 276 S CB -0.363 62.554 63.200 -0.472 0.000 0.764 276 S HN 0.771 nan 8.310 nan 0.000 0.514 277 Y N -0.356 119.969 120.300 0.042 0.000 2.641 277 Y HA 0.516 4.782 4.550 -0.473 0.000 0.248 277 Y C 1.751 177.770 175.900 0.199 0.000 1.170 277 Y CA -0.436 57.739 58.100 0.124 0.000 1.201 277 Y CB -0.435 38.099 38.460 0.123 0.000 1.232 277 Y HN 0.171 nan 8.280 nan 0.000 0.537 278 A N 0.008 122.933 122.820 0.174 0.000 1.892 278 A HA -0.274 4.155 4.320 0.182 0.000 0.218 278 A C 2.477 180.135 177.584 0.122 0.000 1.188 278 A CA 2.480 54.597 52.037 0.133 0.000 0.631 278 A CB -0.971 18.073 19.000 0.075 0.000 0.822 278 A HN 0.376 nan 8.150 nan 0.000 0.447 279 S N -2.118 113.655 115.700 0.122 0.000 2.355 279 S HA -0.205 4.374 4.470 0.182 0.000 0.222 279 S C 1.712 176.406 174.600 0.157 0.000 1.031 279 S CA 1.651 59.915 58.200 0.108 0.000 0.993 279 S CB -0.532 62.724 63.200 0.094 0.000 0.859 279 S HN 0.734 nan 8.310 nan 0.000 0.453 280 W N 1.800 123.145 121.300 0.075 0.000 2.355 280 W HA -0.046 4.836 4.660 0.370 0.000 0.309 280 W C 1.770 178.311 176.519 0.037 0.000 1.206 280 W CA 1.590 58.998 57.345 0.105 0.000 1.284 280 W CB -0.573 29.053 29.460 0.276 0.000 1.145 280 W HN 0.318 nan 8.180 nan 0.000 0.502 281 I N 0.357 120.976 120.570 0.081 0.000 2.127 281 I HA -0.391 3.888 4.170 0.182 0.000 0.241 281 I C 2.715 178.646 176.117 -0.310 0.000 1.075 281 I CA 2.123 63.288 61.300 -0.225 0.000 1.334 281 I CB -0.919 37.083 38.000 0.004 0.000 1.040 281 I HN 0.128 nan 8.210 nan 0.000 0.405 282 Q N 0.244 119.957 119.800 -0.146 0.000 2.096 282 Q HA -0.256 4.192 4.340 0.182 0.000 0.204 282 Q C 2.344 178.226 176.000 -0.196 0.000 0.982 282 Q CA 2.272 57.986 55.803 -0.148 0.000 0.850 282 Q CB -0.087 28.614 28.738 -0.061 0.000 0.901 282 Q HN 0.428 nan 8.270 nan 0.000 0.422 283 S N -0.292 115.298 115.700 -0.184 0.000 2.356 283 S HA -0.151 4.428 4.470 0.182 0.000 0.223 283 S C 1.830 176.255 174.600 -0.293 0.000 1.032 283 S CA 1.227 59.316 58.200 -0.186 0.000 1.005 283 S CB -0.078 63.050 63.200 -0.121 0.000 0.867 283 S HN 0.265 nan 8.310 nan 0.000 0.449 284 K N 0.929 121.028 120.400 -0.501 0.000 2.026 284 K HA 0.028 4.457 4.320 0.182 0.000 0.208 284 K C 2.201 178.457 176.600 -0.573 0.000 1.048 284 K CA 1.201 57.134 56.287 -0.590 0.000 0.929 284 K CB -1.264 30.667 32.500 -0.950 0.000 0.713 284 K HN 0.370 nan 8.250 nan 0.000 0.439 285 V N 1.379 120.858 119.914 -0.725 0.000 2.427 285 V HA -0.192 4.037 4.120 0.182 0.000 0.248 285 V C 2.183 178.091 176.094 -0.310 0.000 1.051 285 V CA 2.023 63.842 62.300 -0.802 0.000 1.048 285 V CB -0.691 30.606 31.823 -0.877 0.000 0.666 285 V HN 0.358 nan 8.190 nan 0.000 0.456 286 T N -0.687 113.732 114.554 -0.226 0.000 2.777 286 T HA -0.207 4.252 4.350 0.182 0.000 0.266 286 T C 1.867 176.530 174.700 -0.061 0.000 1.040 286 T CA 1.603 63.641 62.100 -0.104 0.000 1.141 286 T CB -0.180 68.635 68.868 -0.087 0.000 0.868 286 T HN 0.572 nan 8.240 nan 0.000 0.444 287 E N 0.644 120.793 120.200 -0.085 0.000 2.110 287 E HA -0.057 4.401 4.350 0.182 0.000 0.193 287 E C 1.149 177.752 176.600 0.006 0.000 0.988 287 E CA 0.785 57.160 56.400 -0.041 0.000 0.804 287 E CB -0.061 29.604 29.700 -0.058 0.000 0.745 287 E HN 0.439 nan 8.360 nan 0.000 0.458 288 L N 1.514 122.757 121.223 0.033 0.000 2.791 288 L HA 0.160 4.609 4.340 0.182 0.000 0.239 288 L C 0.816 177.829 176.870 0.238 0.000 1.203 288 L CA -0.546 54.389 54.840 0.158 0.000 1.002 288 L CB 0.078 42.313 42.059 0.292 0.000 1.295 288 L HN 0.132 nan 8.230 nan 0.000 0.504 289 Q N 0.000 119.890 119.800 0.150 0.000 2.315 289 Q HA 0.000 4.449 4.340 0.182 0.000 0.214 289 Q CA 0.000 55.903 55.803 0.167 0.000 1.022 289 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 289 Q HN 0.000 nan 8.270 nan 0.000 0.481