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 3k2d_1_B DATA FIRST_RESID 33 DATA SEQUENCE VKVGVMAGAE AQVAEVAAKV AKEKYGLDVE LVTFTDYVTP NAALDDGSID DATA SEQUENCE MNAFQHKPYL DRQVEDRDYK LTIAGNTFVY PIAGYSKQVK SVAALADGVR DATA SEQUENCE IAVPNDPTNL GRSLLLLEQQ GLIKLRPEVG LLATVRDIVE NPKNITIMEL DATA SEQUENCE DAAQLPRSLD DVALSIINTT YASSINLTPE KDGVFVEDKE SPYVNLIVAR DATA SEQUENCE QDNVQNENVQ NFVKAYQTEE VYTAAKEIFK 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.050 176.094 -0.073 0.000 1.182 33 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 33 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 34 K N 5.071 125.433 120.400 -0.063 0.000 2.274 34 K HA 0.807 5.127 4.320 -0.000 0.000 0.262 34 K C -1.176 175.385 176.600 -0.065 0.000 0.961 34 K CA -0.706 55.548 56.287 -0.054 0.000 0.833 34 K CB 2.345 34.836 32.500 -0.015 0.000 1.102 34 K HN 0.528 nan 8.250 nan 0.000 0.436 35 V N 1.943 121.806 119.914 -0.085 0.000 2.417 35 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 35 V C 0.367 176.508 176.094 0.079 0.000 1.024 35 V CA -0.974 61.286 62.300 -0.067 0.000 0.861 35 V CB 1.661 33.328 31.823 -0.261 0.000 0.985 35 V HN 0.919 nan 8.190 nan 0.000 0.436 36 G N 3.688 112.569 108.800 0.136 0.000 2.339 36 G HA2 0.606 4.566 3.960 -0.000 0.000 0.287 36 G HA3 0.606 4.566 3.960 -0.000 0.000 0.287 36 G C -0.478 174.549 174.900 0.213 0.000 1.163 36 G CA -0.195 45.051 45.100 0.245 0.000 0.872 36 G HN 1.009 nan 8.290 nan 0.000 0.464 37 V N 0.643 120.725 119.914 0.280 0.000 3.130 37 V HA 0.700 4.820 4.120 -0.000 0.000 0.310 37 V C -0.202 176.035 176.094 0.239 0.000 1.158 37 V CA -1.661 60.793 62.300 0.257 0.000 1.029 37 V CB 2.066 34.049 31.823 0.267 0.000 1.057 37 V HN 0.547 nan 8.190 nan 0.000 0.436 38 M N 2.364 122.085 119.600 0.203 0.000 2.235 38 M HA 0.607 5.087 4.480 -0.000 0.000 0.351 38 M C 0.606 176.954 176.300 0.079 0.000 1.178 38 M CA 0.023 55.404 55.300 0.136 0.000 1.143 38 M CB 0.892 33.554 32.600 0.103 0.000 1.530 38 M HN 1.150 nan 8.290 nan 0.000 0.461 39 A N 2.141 124.986 122.820 0.042 0.000 2.475 39 A HA 0.554 4.874 4.320 -0.000 0.000 0.239 39 A C 1.009 178.583 177.584 -0.016 0.000 1.087 39 A CA 0.694 52.736 52.037 0.008 0.000 0.779 39 A CB -0.507 18.491 19.000 -0.003 0.000 1.036 39 A HN 1.237 nan 8.150 nan 0.000 0.506 40 G N -0.779 108.007 108.800 -0.022 0.000 2.484 40 G HA2 0.228 4.188 3.960 -0.000 0.000 0.225 40 G HA3 0.228 4.188 3.960 -0.000 0.000 0.225 40 G C 1.157 176.021 174.900 -0.060 0.000 1.250 40 G CA 1.193 46.267 45.100 -0.042 0.000 0.926 40 G HN 2.068 nan 8.290 nan 0.000 0.581 41 A N -0.637 122.125 122.820 -0.097 0.000 1.884 41 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 41 A C 2.123 179.635 177.584 -0.119 0.000 1.197 41 A CA 2.787 54.692 52.037 -0.221 0.000 0.637 41 A CB -0.914 17.863 19.000 -0.372 0.000 0.827 41 A HN 0.920 nan 8.150 nan 0.000 0.450 42 E N -0.732 119.505 120.200 0.061 0.000 2.070 42 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 42 E C 2.253 178.948 176.600 0.158 0.000 1.004 42 E CA 1.166 57.681 56.400 0.191 0.000 0.805 42 E CB -0.314 29.497 29.700 0.185 0.000 0.744 42 E HN 0.647 nan 8.360 nan 0.000 0.451 43 A N 0.723 123.598 122.820 0.092 0.000 2.070 43 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 43 A C 1.941 179.554 177.584 0.048 0.000 1.159 43 A CA 1.244 53.333 52.037 0.087 0.000 0.656 43 A CB -0.288 18.741 19.000 0.048 0.000 0.800 43 A HN 0.225 nan 8.150 nan 0.000 0.453 44 Q N -0.671 119.128 119.800 -0.001 0.000 2.083 44 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 44 Q C 2.113 178.096 176.000 -0.027 0.000 0.969 44 Q CA 1.525 57.303 55.803 -0.042 0.000 0.838 44 Q CB -0.235 28.436 28.738 -0.113 0.000 0.900 44 Q HN 0.514 nan 8.270 nan 0.000 0.436 45 V N 0.961 120.879 119.914 0.008 0.000 2.358 45 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 45 V C 2.267 178.343 176.094 -0.030 0.000 1.047 45 V CA 1.757 64.076 62.300 0.032 0.000 1.035 45 V CB -0.977 30.979 31.823 0.222 0.000 0.658 45 V HN 0.371 nan 8.190 nan 0.000 0.452 46 A N -0.521 122.340 122.820 0.069 0.000 1.978 46 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 46 A C 2.205 179.831 177.584 0.070 0.000 1.170 46 A CA 1.601 53.700 52.037 0.104 0.000 0.636 46 A CB -0.388 18.776 19.000 0.273 0.000 0.810 46 A HN 0.526 nan 8.150 nan 0.000 0.448 47 E N -0.065 120.159 120.200 0.039 0.000 2.038 47 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 47 E C 2.245 178.844 176.600 -0.001 0.000 1.000 47 E CA 1.451 57.865 56.400 0.023 0.000 0.803 47 E CB -0.788 28.912 29.700 -0.000 0.000 0.750 47 E HN 0.379 nan 8.360 nan 0.000 0.448 48 V N 1.906 121.796 119.914 -0.039 0.000 2.252 48 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 48 V C 2.524 178.573 176.094 -0.074 0.000 1.056 48 V CA 2.129 64.395 62.300 -0.056 0.000 1.022 48 V CB -1.087 30.694 31.823 -0.071 0.000 0.641 48 V HN 0.306 nan 8.190 nan 0.000 0.445 49 A N 0.060 122.788 122.820 -0.152 0.000 1.881 49 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 49 A C 2.472 180.077 177.584 0.034 0.000 1.215 49 A CA 3.095 55.009 52.037 -0.206 0.000 0.648 49 A CB -1.207 17.505 19.000 -0.479 0.000 0.832 49 A HN 0.702 nan 8.150 nan 0.000 0.455 50 A N -0.415 122.508 122.820 0.172 0.000 1.884 50 A HA -0.287 4.032 4.320 -0.000 0.000 0.219 50 A C 2.144 179.772 177.584 0.073 0.000 1.197 50 A CA 2.590 54.738 52.037 0.185 0.000 0.637 50 A CB -0.660 18.408 19.000 0.113 0.000 0.827 50 A HN 0.653 nan 8.150 nan 0.000 0.450 51 K N -0.538 119.877 120.400 0.025 0.000 1.977 51 K HA -0.151 4.168 4.320 -0.000 0.000 0.218 51 K C 1.884 178.472 176.600 -0.020 0.000 1.051 51 K CA 2.074 58.361 56.287 0.001 0.000 0.953 51 K CB -0.590 31.903 32.500 -0.011 0.000 0.727 51 K HN 0.190 nan 8.250 nan 0.000 0.445 52 V N 1.491 121.374 119.914 -0.050 0.000 2.218 52 V HA -0.382 3.738 4.120 -0.000 0.000 0.251 52 V C 2.486 178.483 176.094 -0.162 0.000 1.057 52 V CA 2.355 64.594 62.300 -0.102 0.000 1.022 52 V CB -1.161 30.578 31.823 -0.140 0.000 0.645 52 V HN 0.663 nan 8.190 nan 0.000 0.451 53 A N -0.540 122.175 122.820 -0.175 0.000 1.923 53 A HA -0.385 3.935 4.320 -0.000 0.000 0.222 53 A C 2.259 179.800 177.584 -0.072 0.000 1.258 53 A CA 2.804 54.731 52.037 -0.184 0.000 0.670 53 A CB -0.701 18.372 19.000 0.122 0.000 0.834 53 A HN 0.479 nan 8.150 nan 0.000 0.470 54 K N -0.605 119.796 120.400 0.002 0.000 1.978 54 K HA -0.154 4.166 4.320 -0.000 0.000 0.221 54 K C 1.848 178.465 176.600 0.029 0.000 1.036 54 K CA 1.715 58.020 56.287 0.029 0.000 0.996 54 K CB -0.892 31.623 32.500 0.025 0.000 0.755 54 K HN 0.634 nan 8.250 nan 0.000 0.445 55 E N 0.666 120.876 120.200 0.016 0.000 2.330 55 E HA -0.311 4.039 4.350 -0.000 0.000 0.239 55 E C 2.075 178.706 176.600 0.052 0.000 1.097 55 E CA 2.139 58.554 56.400 0.025 0.000 1.031 55 E CB -0.202 29.504 29.700 0.010 0.000 0.885 55 E HN 0.347 nan 8.360 nan 0.000 0.479 56 K N 0.046 120.476 120.400 0.051 0.000 2.015 56 K HA -0.031 4.289 4.320 -0.000 0.000 0.215 56 K C 2.103 178.881 176.600 0.297 0.000 1.027 56 K CA 1.084 57.468 56.287 0.161 0.000 0.960 56 K CB -0.555 32.049 32.500 0.173 0.000 0.798 56 K HN 0.267 nan 8.250 nan 0.000 0.447 57 Y N 1.307 121.634 120.300 0.045 0.000 2.751 57 Y HA -0.072 4.478 4.550 -0.000 0.000 0.310 57 Y C 1.338 177.264 175.900 0.045 0.000 1.176 57 Y CA -0.196 57.932 58.100 0.047 0.000 1.360 57 Y CB -0.645 37.852 38.460 0.061 0.000 0.999 57 Y HN 0.552 nan 8.280 nan 0.000 0.532 58 G N 1.516 110.425 108.800 0.181 0.000 2.244 58 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.274 58 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.274 58 G C -0.159 174.801 174.900 0.100 0.000 1.002 58 G CA 0.340 45.506 45.100 0.110 0.000 0.740 58 G HN 0.330 nan 8.290 nan 0.000 0.516 59 L N 1.073 122.369 121.223 0.122 0.000 2.278 59 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 59 L C 0.199 177.105 176.870 0.061 0.000 1.072 59 L CA -1.106 53.794 54.840 0.100 0.000 0.819 59 L CB 0.986 43.132 42.059 0.145 0.000 1.176 59 L HN 0.176 nan 8.230 nan 0.000 0.435 60 D N 3.369 123.790 120.400 0.035 0.000 2.344 60 D HA 0.406 5.046 4.640 -0.000 0.000 0.244 60 D C -1.109 175.183 176.300 -0.015 0.000 1.134 60 D CA 0.068 54.076 54.000 0.013 0.000 0.930 60 D CB 1.509 42.313 40.800 0.007 0.000 1.175 60 D HN 0.395 nan 8.370 nan 0.000 0.437 61 V N 2.008 121.905 119.914 -0.029 0.000 2.932 61 V HA 0.272 4.392 4.120 -0.000 0.000 0.307 61 V C -0.452 175.603 176.094 -0.064 0.000 1.147 61 V CA -0.882 61.369 62.300 -0.082 0.000 0.951 61 V CB 2.051 33.802 31.823 -0.120 0.000 1.031 61 V HN 0.536 nan 8.190 nan 0.000 0.426 62 E N 3.613 123.764 120.200 -0.081 0.000 2.155 62 E HA 0.569 4.919 4.350 -0.000 0.000 0.264 62 E C -1.493 175.076 176.600 -0.052 0.000 0.886 62 E CA -0.591 55.778 56.400 -0.053 0.000 0.752 62 E CB 1.412 31.085 29.700 -0.044 0.000 1.133 62 E HN 0.635 nan 8.360 nan 0.000 0.414 63 L N 4.417 125.625 121.223 -0.026 0.000 2.276 63 L HA 0.379 4.719 4.340 -0.000 0.000 0.286 63 L C -0.538 176.326 176.870 -0.011 0.000 1.061 63 L CA -0.873 53.969 54.840 0.003 0.000 0.807 63 L CB 1.438 43.519 42.059 0.036 0.000 1.177 63 L HN 0.351 nan 8.230 nan 0.000 0.429 64 V N 2.011 121.931 119.914 0.009 0.000 2.334 64 V HA 0.229 4.349 4.120 -0.000 0.000 0.281 64 V C 0.463 176.497 176.094 -0.099 0.000 1.016 64 V CA -0.646 61.605 62.300 -0.081 0.000 0.832 64 V CB 1.641 33.432 31.823 -0.054 0.000 0.999 64 V HN 0.862 nan 8.190 nan 0.000 0.439 65 T N 2.309 116.744 114.554 -0.199 0.000 2.897 65 T HA 0.707 5.057 4.350 -0.000 0.000 0.294 65 T C -0.740 173.738 174.700 -0.370 0.000 1.004 65 T CA -0.149 61.873 62.100 -0.129 0.000 1.106 65 T CB 0.683 69.502 68.868 -0.082 0.000 0.949 65 T HN 0.189 nan 8.240 nan 0.000 0.520 66 F N 0.574 120.495 119.950 -0.047 0.000 2.588 66 F HA 0.535 5.062 4.527 -0.000 0.000 0.314 66 F C 1.506 177.286 175.800 -0.033 0.000 1.069 66 F CA -0.960 57.007 58.000 -0.056 0.000 0.931 66 F CB 2.476 41.410 39.000 -0.110 0.000 1.260 66 F HN 0.807 nan 8.300 nan 0.000 0.465 67 T N -3.954 110.701 114.554 0.168 0.000 2.971 67 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 67 T C -0.109 174.677 174.700 0.143 0.000 1.022 67 T CA 0.114 62.294 62.100 0.133 0.000 0.980 67 T CB 0.164 69.084 68.868 0.087 0.000 1.044 67 T HN 0.381 nan 8.240 nan 0.000 0.501 68 D N -0.163 120.318 120.400 0.135 0.000 2.256 68 D HA 0.305 4.945 4.640 -0.000 0.000 0.246 68 D C 0.080 176.474 176.300 0.156 0.000 1.042 68 D CA -0.768 53.291 54.000 0.099 0.000 0.841 68 D CB 1.406 42.265 40.800 0.100 0.000 1.223 68 D HN -0.081 nan 8.370 nan 0.000 0.470 69 Y N 1.618 122.024 120.300 0.177 0.000 2.224 69 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 69 Y C 2.247 178.288 175.900 0.236 0.000 1.146 69 Y CA 0.910 59.126 58.100 0.193 0.000 1.182 69 Y CB -0.803 37.773 38.460 0.194 0.000 0.983 69 Y HN 0.358 nan 8.280 nan 0.000 0.524 70 V N -3.341 116.808 119.914 0.392 0.000 3.541 70 V HA -0.035 4.085 4.120 -0.000 0.000 0.272 70 V C 1.314 177.496 176.094 0.147 0.000 1.215 70 V CA 1.614 64.100 62.300 0.309 0.000 1.176 70 V CB -1.105 30.865 31.823 0.245 0.000 0.854 70 V HN 0.286 nan 8.190 nan 0.000 0.496 71 T N 0.974 115.536 114.554 0.013 0.000 2.988 71 T HA 0.155 4.505 4.350 -0.000 0.000 0.240 71 T C -0.061 174.377 174.700 -0.437 0.000 1.014 71 T CA 1.273 63.304 62.100 -0.115 0.000 1.155 71 T CB -0.717 68.170 68.868 0.032 0.000 0.872 71 T HN 0.491 nan 8.240 nan 0.000 0.440 72 P HA -0.153 nan 4.420 nan 0.000 0.216 72 P C 0.975 177.957 177.300 -0.531 0.000 1.157 72 P CA 1.383 63.814 63.100 -1.115 0.000 0.880 72 P CB -0.067 30.712 31.700 -1.534 0.000 0.791 73 N N -0.132 118.416 118.700 -0.253 0.000 2.244 73 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 73 N C 1.917 177.091 175.510 -0.559 0.000 1.016 73 N CA 1.439 54.386 53.050 -0.171 0.000 0.866 73 N CB -0.906 37.663 38.487 0.137 0.000 0.980 73 N HN 0.157 nan 8.380 nan 0.000 0.430 74 A N 0.549 123.052 122.820 -0.528 0.000 2.014 74 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 74 A C 2.280 179.653 177.584 -0.352 0.000 1.163 74 A CA 1.487 53.157 52.037 -0.611 0.000 0.652 74 A CB -0.474 18.420 19.000 -0.176 0.000 0.808 74 A HN 0.286 nan 8.150 nan 0.000 0.449 75 A N -0.364 122.292 122.820 -0.274 0.000 1.897 75 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 75 A C 2.077 179.576 177.584 -0.142 0.000 1.181 75 A CA 1.551 53.499 52.037 -0.149 0.000 0.620 75 A CB -0.599 18.329 19.000 -0.120 0.000 0.821 75 A HN 0.589 nan 8.150 nan 0.000 0.443 76 L N 0.582 121.690 121.223 -0.191 0.000 2.012 76 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 76 L C 1.602 178.401 176.870 -0.118 0.000 1.073 76 L CA 2.650 57.416 54.840 -0.124 0.000 0.748 76 L CB -0.701 41.296 42.059 -0.104 0.000 0.891 76 L HN 0.467 nan 8.230 nan 0.000 0.431 77 D N -1.546 118.729 120.400 -0.208 0.000 2.348 77 D HA -0.087 4.553 4.640 -0.000 0.000 0.248 77 D C 0.654 176.901 176.300 -0.089 0.000 1.142 77 D CA 0.510 54.420 54.000 -0.149 0.000 0.904 77 D CB -0.003 40.647 40.800 -0.250 0.000 0.901 77 D HN 0.433 nan 8.370 nan 0.000 0.523 78 D N -1.716 118.634 120.400 -0.082 0.000 2.502 78 D HA 0.225 4.865 4.640 -0.000 0.000 0.232 78 D C 1.472 177.761 176.300 -0.019 0.000 1.137 78 D CA 0.729 54.707 54.000 -0.037 0.000 0.827 78 D CB 0.818 41.595 40.800 -0.038 0.000 1.141 78 D HN 0.134 nan 8.370 nan 0.000 0.517 79 G N 0.526 109.311 108.800 -0.024 0.000 2.176 79 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 79 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 79 G C 1.419 176.317 174.900 -0.002 0.000 0.979 79 G CA 0.689 45.783 45.100 -0.010 0.000 0.641 79 G HN 0.254 nan 8.290 nan 0.000 0.530 80 S N -0.153 115.547 115.700 -0.000 0.000 2.399 80 S HA 0.162 4.632 4.470 -0.000 0.000 0.231 80 S C 1.330 175.951 174.600 0.035 0.000 1.022 80 S CA 1.360 59.574 58.200 0.023 0.000 0.983 80 S CB -0.251 62.975 63.200 0.044 0.000 0.803 80 S HN 1.135 nan 8.310 nan 0.000 0.480 81 I N -2.939 117.647 120.570 0.025 0.000 3.239 81 I HA 0.525 4.694 4.170 -0.000 0.000 0.314 81 I C -0.502 175.616 176.117 0.002 0.000 1.126 81 I CA -0.929 60.388 61.300 0.029 0.000 0.973 81 I CB 1.429 39.466 38.000 0.063 0.000 1.252 81 I HN -0.315 nan 8.210 nan 0.000 0.463 82 D N 1.421 121.819 120.400 -0.004 0.000 2.388 82 D HA 0.236 4.876 4.640 -0.000 0.000 0.208 82 D C 0.134 176.437 176.300 0.006 0.000 1.035 82 D CA 1.056 55.052 54.000 -0.006 0.000 0.875 82 D CB 0.970 41.760 40.800 -0.017 0.000 0.984 82 D HN 0.636 nan 8.370 nan 0.000 0.508 83 M N -0.066 119.540 119.600 0.011 0.000 2.660 83 M HA 0.338 4.818 4.480 -0.000 0.000 0.281 83 M C -2.293 174.050 176.300 0.071 0.000 1.131 83 M CA -1.058 54.270 55.300 0.047 0.000 0.858 83 M CB 2.115 34.761 32.600 0.076 0.000 1.732 83 M HN -0.229 nan 8.290 nan 0.000 0.516 84 N N 1.124 119.891 118.700 0.111 0.000 2.265 84 N HA 0.887 5.627 4.740 -0.000 0.000 0.300 84 N C -1.828 173.838 175.510 0.260 0.000 1.148 84 N CA -0.505 52.644 53.050 0.164 0.000 0.772 84 N CB 2.594 41.138 38.487 0.095 0.000 1.434 84 N HN 1.025 nan 8.380 nan 0.000 0.481 85 A N 0.745 123.766 122.820 0.334 0.000 2.569 85 A HA 0.627 4.947 4.320 -0.000 0.000 0.282 85 A C -1.085 176.736 177.584 0.396 0.000 1.165 85 A CA -0.658 51.535 52.037 0.261 0.000 0.747 85 A CB -0.599 18.509 19.000 0.180 0.000 1.215 85 A HN 1.057 nan 8.150 nan 0.000 0.431 86 F N 0.554 120.513 119.950 0.015 0.000 2.961 86 F HA 0.156 4.682 4.527 -0.000 0.000 0.424 86 F C 0.077 175.789 175.800 -0.146 0.000 0.965 86 F CA 0.246 58.244 58.000 -0.004 0.000 0.868 86 F CB -0.449 38.553 39.000 0.002 0.000 1.461 86 F HN 0.552 nan 8.300 nan 0.000 0.535 87 Q N 1.880 120.890 119.800 -1.317 0.000 2.427 87 Q HA 0.616 4.956 4.340 -0.000 0.000 0.232 87 Q C -1.241 174.455 176.000 -0.505 0.000 1.018 87 Q CA -0.676 54.383 55.803 -1.241 0.000 0.965 87 Q CB 1.674 29.545 28.738 -1.445 0.000 1.232 87 Q HN 0.530 nan 8.270 nan 0.000 0.510 88 H N -2.764 116.148 119.070 -0.263 0.000 2.821 88 H HA 0.357 4.913 4.556 -0.000 0.000 0.373 88 H C 0.066 175.387 175.328 -0.012 0.000 1.165 88 H CA -1.111 54.892 56.048 -0.075 0.000 1.154 88 H CB 1.534 31.328 29.762 0.053 0.000 1.765 88 H HN 0.796 nan 8.280 nan 0.000 0.549 89 K N 0.590 121.109 120.400 0.197 0.000 2.052 89 K HA -0.151 4.168 4.320 -0.000 0.000 0.215 89 K C -0.952 175.764 176.600 0.194 0.000 1.053 89 K CA 2.421 58.782 56.287 0.124 0.000 0.934 89 K CB -1.147 31.373 32.500 0.034 0.000 0.717 89 K HN 0.506 nan 8.250 nan 0.000 0.450 90 P HA -0.194 nan 4.420 nan 0.000 0.216 90 P C 0.898 178.378 177.300 0.300 0.000 1.153 90 P CA 1.275 64.528 63.100 0.254 0.000 0.858 90 P CB -0.123 31.714 31.700 0.228 0.000 0.789 91 Y N -0.248 120.218 120.300 0.276 0.000 2.314 91 Y HA -0.112 4.438 4.550 -0.000 0.000 0.293 91 Y C 2.040 177.916 175.900 -0.040 0.000 1.129 91 Y CA 0.817 58.907 58.100 -0.018 0.000 1.201 91 Y CB -0.751 37.423 38.460 -0.477 0.000 0.999 91 Y HN -0.203 nan 8.280 nan 0.000 0.541 92 L N 0.631 121.911 121.223 0.095 0.000 1.973 92 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 92 L C 1.865 178.732 176.870 -0.004 0.000 1.073 92 L CA 2.248 57.118 54.840 0.049 0.000 0.746 92 L CB -1.118 40.975 42.059 0.057 0.000 0.891 92 L HN 0.151 nan 8.230 nan 0.000 0.433 93 D N -0.808 119.598 120.400 0.011 0.000 2.265 93 D HA -0.216 4.424 4.640 -0.000 0.000 0.208 93 D C 2.223 178.496 176.300 -0.045 0.000 0.977 93 D CA 0.981 54.976 54.000 -0.009 0.000 0.871 93 D CB -0.078 40.723 40.800 0.002 0.000 0.925 93 D HN 0.246 nan 8.370 nan 0.000 0.485 94 R N 0.952 121.405 120.500 -0.077 0.000 2.062 94 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 94 R C 2.067 178.260 176.300 -0.179 0.000 1.125 94 R CA 1.241 57.269 56.100 -0.121 0.000 0.966 94 R CB -0.573 29.644 30.300 -0.138 0.000 0.861 94 R HN 0.089 nan 8.270 nan 0.000 0.433 95 Q N -0.313 119.333 119.800 -0.258 0.000 2.224 95 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 95 Q C 1.693 177.571 176.000 -0.204 0.000 0.970 95 Q CA 1.270 56.935 55.803 -0.229 0.000 0.865 95 Q CB 0.250 28.876 28.738 -0.188 0.000 0.922 95 Q HN 0.252 nan 8.270 nan 0.000 0.445 96 V N 1.556 121.396 119.914 -0.124 0.000 2.427 96 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 96 V C 2.016 178.026 176.094 -0.140 0.000 1.051 96 V CA 2.153 64.386 62.300 -0.113 0.000 1.048 96 V CB -0.538 31.272 31.823 -0.021 0.000 0.666 96 V HN 0.551 nan 8.190 nan 0.000 0.456 97 E N -0.788 119.345 120.200 -0.113 0.000 2.502 97 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 97 E C 1.075 177.607 176.600 -0.114 0.000 1.062 97 E CA 0.794 57.137 56.400 -0.095 0.000 0.867 97 E CB -0.012 29.649 29.700 -0.065 0.000 0.888 97 E HN 0.563 nan 8.360 nan 0.000 0.510 98 D N 0.498 120.802 120.400 -0.160 0.000 2.463 98 D HA 0.071 4.711 4.640 -0.000 0.000 0.237 98 D C 1.548 177.717 176.300 -0.218 0.000 1.013 98 D CA 0.277 54.182 54.000 -0.158 0.000 0.910 98 D CB 0.462 41.176 40.800 -0.144 0.000 1.080 98 D HN 0.129 nan 8.370 nan 0.000 0.498 99 R N 0.452 120.721 120.500 -0.385 0.000 2.394 99 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 99 R C 0.115 176.087 176.300 -0.546 0.000 0.887 99 R CA 0.796 56.552 56.100 -0.574 0.000 1.034 99 R CB -0.926 28.662 30.300 -1.187 0.000 1.179 99 R HN 0.100 nan 8.270 nan 0.000 0.561 100 D N 1.465 121.623 120.400 -0.404 0.000 3.133 100 D HA -0.191 4.449 4.640 -0.000 0.000 0.239 100 D C -0.166 176.073 176.300 -0.103 0.000 1.136 100 D CA 0.835 54.719 54.000 -0.194 0.000 0.898 100 D CB -2.291 nan 40.800 nan 0.000 0.959 100 D HN 0.317 nan 8.370 nan 0.000 0.415 101 Y N -0.105 120.197 120.300 0.003 0.000 2.500 101 Y HA 0.306 4.856 4.550 -0.000 0.000 0.270 101 Y C 1.581 177.488 175.900 0.012 0.000 1.134 101 Y CA 0.170 58.277 58.100 0.010 0.000 1.293 101 Y CB 0.149 38.619 38.460 0.017 0.000 1.063 101 Y HN 0.638 nan 8.280 nan 0.000 0.534 102 K N 1.006 121.492 120.400 0.144 0.000 5.728 102 K HA -0.180 4.140 4.320 -0.000 0.000 0.427 102 K C -1.199 175.454 176.600 0.089 0.000 1.056 102 K CA 0.315 56.657 56.287 0.090 0.000 1.274 102 K CB -1.605 30.937 32.500 0.071 0.000 1.831 102 K HN 0.240 nan 8.250 nan 0.000 0.384 103 L N 0.494 121.766 121.223 0.082 0.000 2.322 103 L HA 0.641 4.981 4.340 -0.000 0.000 0.252 103 L C -0.088 176.812 176.870 0.049 0.000 1.055 103 L CA -1.097 53.783 54.840 0.068 0.000 0.849 103 L CB 2.606 44.717 42.059 0.086 0.000 1.446 103 L HN 0.223 nan 8.230 nan 0.000 0.416 104 T N 0.702 115.281 114.554 0.041 0.000 2.952 104 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 104 T C -0.430 174.285 174.700 0.025 0.000 1.064 104 T CA -0.472 61.645 62.100 0.029 0.000 1.008 104 T CB 1.622 70.504 68.868 0.023 0.000 1.078 104 T HN 0.266 nan 8.240 nan 0.000 0.459 105 I N 2.391 122.969 120.570 0.014 0.000 2.668 105 I HA 0.173 4.343 4.170 -0.000 0.000 0.285 105 I C 1.277 177.394 176.117 0.000 0.000 1.168 105 I CA 0.100 61.402 61.300 0.002 0.000 1.424 105 I CB 0.776 38.770 38.000 -0.010 0.000 1.377 105 I HN 0.864 nan 8.210 nan 0.000 0.560 106 A N 5.157 127.977 122.820 -0.000 0.000 2.348 106 A HA 0.598 4.918 4.320 -0.000 0.000 0.224 106 A C 0.799 178.370 177.584 -0.021 0.000 1.227 106 A CA 0.444 52.484 52.037 0.005 0.000 0.885 106 A CB 0.150 19.170 19.000 0.033 0.000 0.933 106 A HN 0.961 nan 8.150 nan 0.000 0.506 107 G N -0.340 108.429 108.800 -0.052 0.000 2.318 107 G HA2 0.269 4.229 3.960 -0.000 0.000 0.302 107 G HA3 0.269 4.229 3.960 -0.000 0.000 0.302 107 G C -1.678 173.136 174.900 -0.143 0.000 1.633 107 G CA -1.038 44.009 45.100 -0.089 0.000 0.965 107 G HN 0.123 nan 8.290 nan 0.000 0.698 108 N N 0.086 118.695 118.700 -0.152 0.000 2.482 108 N HA 0.585 5.325 4.740 -0.000 0.000 0.260 108 N C 1.433 176.753 175.510 -0.318 0.000 1.236 108 N CA 0.437 53.374 53.050 -0.189 0.000 0.938 108 N CB 1.438 39.837 38.487 -0.146 0.000 1.128 108 N HN 0.735 nan 8.380 nan 0.000 0.448 109 T N -2.073 112.246 114.554 -0.392 0.000 3.571 109 T HA 0.418 4.768 4.350 -0.000 0.000 0.217 109 T C -0.106 174.083 174.700 -0.853 0.000 0.925 109 T CA 0.307 61.979 62.100 -0.713 0.000 1.376 109 T CB 0.012 68.457 68.868 -0.705 0.000 1.375 109 T HN 0.278 nan 8.240 nan 0.000 0.404 110 F N 0.005 119.870 119.950 -0.142 0.000 2.726 110 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 110 F C -1.304 174.288 175.800 -0.346 0.000 1.140 110 F CA -1.773 56.083 58.000 -0.240 0.000 0.964 110 F CB 1.689 40.459 39.000 -0.382 0.000 1.399 110 F HN 0.011 nan 8.300 nan 0.000 0.491 111 V N 1.081 120.901 119.914 -0.156 0.000 2.444 111 V HA 0.356 4.476 4.120 -0.000 0.000 0.294 111 V C -1.585 174.339 176.094 -0.282 0.000 1.022 111 V CA -0.827 61.385 62.300 -0.146 0.000 0.850 111 V CB 1.168 32.977 31.823 -0.024 0.000 0.992 111 V HN 0.543 nan 8.190 nan 0.000 0.426 112 Y N 4.746 125.067 120.300 0.036 0.000 2.944 112 Y HA 0.445 4.995 4.550 -0.000 0.000 0.335 112 Y C -2.237 173.655 175.900 -0.014 0.000 1.075 112 Y CA -3.099 54.968 58.100 -0.054 0.000 1.240 112 Y CB 0.662 39.054 38.460 -0.112 0.000 1.167 112 Y HN 0.504 nan 8.280 nan 0.000 0.555 113 P HA -0.054 nan 4.420 nan 0.000 0.261 113 P C 0.187 177.538 177.300 0.084 0.000 1.183 113 P CA 0.326 63.481 63.100 0.091 0.000 0.761 113 P CB 0.782 32.522 31.700 0.068 0.000 0.785 114 I N 2.512 123.122 120.570 0.066 0.000 2.575 114 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 114 I C 0.112 176.255 176.117 0.042 0.000 1.085 114 I CA 0.077 61.417 61.300 0.066 0.000 1.403 114 I CB 0.638 38.660 38.000 0.037 0.000 1.409 114 I HN 0.353 nan 8.210 nan 0.000 0.557 115 A N 5.067 127.875 122.820 -0.019 0.000 2.423 115 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 115 A C -0.374 176.898 177.584 -0.519 0.000 1.104 115 A CA -0.456 51.407 52.037 -0.289 0.000 0.757 115 A CB 1.348 20.053 19.000 -0.492 0.000 1.313 115 A HN 0.781 nan 8.150 nan 0.000 0.423 116 G N -0.329 107.870 108.800 -1.001 0.000 2.332 116 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 116 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 116 G C -1.115 173.211 174.900 -0.956 0.000 1.123 116 G CA -0.107 44.375 45.100 -1.029 0.000 0.873 116 G HN 0.469 nan 8.290 nan 0.000 0.460 117 Y N 0.300 120.429 120.300 -0.285 0.000 2.598 117 Y HA 0.754 5.304 4.550 -0.000 0.000 0.340 117 Y C 0.519 176.350 175.900 -0.115 0.000 1.038 117 Y CA -0.825 57.170 58.100 -0.175 0.000 1.100 117 Y CB 2.849 41.249 38.460 -0.100 0.000 1.281 117 Y HN 0.603 nan 8.280 nan 0.000 0.488 118 S N 0.176 115.931 115.700 0.092 0.000 2.537 118 S HA 0.330 4.800 4.470 -0.000 0.000 0.271 118 S C -0.407 174.222 174.600 0.047 0.000 1.148 118 S CA -0.825 57.406 58.200 0.051 0.000 0.868 118 S CB 1.516 64.729 63.200 0.022 0.000 1.115 118 S HN 0.777 nan 8.310 nan 0.000 0.461 119 K N 1.085 121.506 120.400 0.035 0.000 2.353 119 K HA 0.195 4.515 4.320 -0.000 0.000 0.195 119 K C 0.736 177.348 176.600 0.021 0.000 1.031 119 K CA 0.138 56.440 56.287 0.025 0.000 1.079 119 K CB 0.225 32.734 32.500 0.016 0.000 0.857 119 K HN 0.538 nan 8.250 nan 0.000 0.535 120 Q N -0.416 119.398 119.800 0.023 0.000 2.548 120 Q HA 0.071 4.411 4.340 -0.000 0.000 0.230 120 Q C 1.188 177.201 176.000 0.023 0.000 0.899 120 Q CA 0.427 56.243 55.803 0.021 0.000 0.936 120 Q CB 0.114 28.865 28.738 0.022 0.000 1.114 120 Q HN 0.134 nan 8.270 nan 0.000 0.606 121 V N -0.908 119.022 119.914 0.026 0.000 2.975 121 V HA 0.512 4.632 4.120 -0.000 0.000 0.318 121 V C 0.622 176.730 176.094 0.023 0.000 1.077 121 V CA -0.713 61.603 62.300 0.028 0.000 1.000 121 V CB 2.328 34.173 31.823 0.038 0.000 1.066 121 V HN 0.139 nan 8.190 nan 0.000 0.452 122 K N 0.391 120.805 120.400 0.024 0.000 2.425 122 K HA 0.382 4.702 4.320 -0.000 0.000 0.201 122 K C 0.500 177.116 176.600 0.027 0.000 1.128 122 K CA 0.495 56.793 56.287 0.019 0.000 1.000 122 K CB 0.752 33.263 32.500 0.019 0.000 0.961 122 K HN 0.855 nan 8.250 nan 0.000 0.555 123 S N -0.686 115.039 115.700 0.041 0.000 2.556 123 S HA 0.288 4.758 4.470 -0.000 0.000 0.271 123 S C 0.650 175.298 174.600 0.080 0.000 1.135 123 S CA -0.832 57.404 58.200 0.060 0.000 0.858 123 S CB 1.951 65.177 63.200 0.044 0.000 1.114 123 S HN -0.104 nan 8.310 nan 0.000 0.468 124 V N 2.570 122.551 119.914 0.110 0.000 2.323 124 V HA 0.149 4.269 4.120 -0.000 0.000 0.244 124 V C 1.675 177.802 176.094 0.055 0.000 1.041 124 V CA 1.691 64.055 62.300 0.107 0.000 1.025 124 V CB -1.043 30.838 31.823 0.097 0.000 0.656 124 V HN 0.972 nan 8.190 nan 0.000 0.451 125 A N -0.497 122.346 122.820 0.037 0.000 2.540 125 A HA 0.433 4.753 4.320 -0.000 0.000 0.239 125 A C 1.226 178.825 177.584 0.025 0.000 1.061 125 A CA 0.585 52.635 52.037 0.022 0.000 0.758 125 A CB -0.488 18.522 19.000 0.016 0.000 0.991 125 A HN 1.791 nan 8.150 nan 0.000 0.502 126 A N 0.874 123.706 122.820 0.020 0.000 3.031 126 A HA -0.104 4.216 4.320 -0.000 0.000 0.244 126 A C 0.155 177.754 177.584 0.024 0.000 1.341 126 A CA 0.644 52.692 52.037 0.020 0.000 0.943 126 A CB -2.499 16.512 19.000 0.019 0.000 1.122 126 A HN 1.840 nan 8.150 nan 0.000 0.760 127 L N 0.571 121.812 121.223 0.029 0.000 2.367 127 L HA 0.666 5.006 4.340 -0.000 0.000 0.275 127 L C 0.983 177.869 176.870 0.026 0.000 1.129 127 L CA 0.675 55.536 54.840 0.035 0.000 0.839 127 L CB 0.659 42.745 42.059 0.045 0.000 1.133 127 L HN 1.126 nan 8.230 nan 0.000 0.453 128 A N 3.878 126.712 122.820 0.025 0.000 2.492 128 A HA 0.118 4.438 4.320 -0.000 0.000 0.236 128 A C -0.022 177.573 177.584 0.019 0.000 1.078 128 A CA -0.308 51.741 52.037 0.020 0.000 0.773 128 A CB -0.178 18.833 19.000 0.018 0.000 1.023 128 A HN 0.755 nan 8.150 nan 0.000 0.504 129 D N 0.145 120.554 120.400 0.015 0.000 2.389 129 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 129 D C 1.248 177.557 176.300 0.014 0.000 1.128 129 D CA 1.707 55.715 54.000 0.014 0.000 0.884 129 D CB 1.075 41.881 40.800 0.011 0.000 1.194 129 D HN 1.083 nan 8.370 nan 0.000 0.441 130 G N 0.993 109.802 108.800 0.015 0.000 2.176 130 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.253 130 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.253 130 G C 0.567 175.479 174.900 0.018 0.000 0.979 130 G CA 0.295 45.404 45.100 0.015 0.000 0.641 130 G HN 0.680 nan 8.290 nan 0.000 0.530 131 V N -1.556 118.372 119.914 0.022 0.000 3.139 131 V HA 0.595 4.714 4.120 -0.000 0.000 0.307 131 V C 0.730 176.841 176.094 0.029 0.000 1.095 131 V CA -0.300 62.016 62.300 0.026 0.000 1.160 131 V CB 0.585 32.428 31.823 0.033 0.000 1.003 131 V HN 0.436 nan 8.190 nan 0.000 0.489 132 R N 3.049 123.567 120.500 0.030 0.000 2.407 132 R HA 0.728 5.068 4.340 -0.000 0.000 0.303 132 R C -0.740 175.584 176.300 0.041 0.000 0.981 132 R CA -0.558 55.561 56.100 0.031 0.000 0.905 132 R CB 1.646 31.961 30.300 0.025 0.000 1.099 132 R HN 0.747 nan 8.270 nan 0.000 0.459 133 I N 1.950 122.549 120.570 0.048 0.000 2.436 133 I HA 0.376 4.545 4.170 -0.000 0.000 0.289 133 I C -0.220 175.933 176.117 0.060 0.000 1.010 133 I CA -0.786 60.552 61.300 0.065 0.000 1.098 133 I CB 2.067 40.117 38.000 0.083 0.000 1.266 133 I HN 0.644 nan 8.210 nan 0.000 0.434 134 A N 6.644 129.500 122.820 0.061 0.000 2.306 134 A HA 0.835 5.155 4.320 -0.000 0.000 0.314 134 A C -0.445 177.180 177.584 0.068 0.000 1.164 134 A CA -0.402 51.667 52.037 0.053 0.000 0.822 134 A CB 1.149 20.172 19.000 0.038 0.000 1.130 134 A HN 0.619 nan 8.150 nan 0.000 0.496 135 V N -0.969 118.983 119.914 0.063 0.000 3.159 135 V HA 0.738 4.858 4.120 -0.000 0.000 0.308 135 V C -3.213 172.923 176.094 0.070 0.000 1.190 135 V CA -2.704 59.641 62.300 0.075 0.000 1.037 135 V CB 1.559 33.429 31.823 0.077 0.000 1.060 135 V HN 0.628 nan 8.190 nan 0.000 0.437 136 P HA 0.212 nan 4.420 nan 0.000 0.268 136 P C -0.123 177.234 177.300 0.096 0.000 1.208 136 P CA 0.204 63.365 63.100 0.102 0.000 0.777 136 P CB 0.319 32.106 31.700 0.145 0.000 0.875 137 N N 0.507 119.266 118.700 0.098 0.000 2.205 137 N HA -0.020 4.720 4.740 -0.000 0.000 0.201 137 N C -0.474 175.102 175.510 0.110 0.000 1.128 137 N CA 0.066 53.169 53.050 0.087 0.000 0.867 137 N CB -0.341 38.184 38.487 0.063 0.000 0.996 137 N HN 0.336 nan 8.380 nan 0.000 0.503 138 D N 1.116 121.612 120.400 0.160 0.000 2.304 138 D HA 0.106 4.746 4.640 -0.000 0.000 0.250 138 D C -1.608 174.781 176.300 0.149 0.000 1.107 138 D CA -1.329 52.781 54.000 0.184 0.000 0.885 138 D CB 2.029 43.026 40.800 0.328 0.000 1.192 138 D HN -0.064 nan 8.370 nan 0.000 0.436 139 P HA -0.332 nan 4.420 nan 0.000 0.219 139 P C 1.502 178.869 177.300 0.112 0.000 1.161 139 P CA 2.445 65.594 63.100 0.082 0.000 0.909 139 P CB -0.269 31.456 31.700 0.042 0.000 0.793 140 T N -3.455 111.193 114.554 0.157 0.000 2.812 140 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 140 T C 1.824 176.640 174.700 0.194 0.000 1.042 140 T CA 1.041 63.271 62.100 0.216 0.000 1.140 140 T CB -0.994 68.083 68.868 0.348 0.000 0.870 140 T HN 0.067 nan 8.240 nan 0.000 0.445 141 N N 1.010 119.830 118.700 0.200 0.000 2.409 141 N HA 0.063 4.803 4.740 -0.000 0.000 0.179 141 N C 1.778 177.340 175.510 0.085 0.000 1.032 141 N CA 0.638 53.756 53.050 0.113 0.000 0.898 141 N CB -0.149 38.433 38.487 0.160 0.000 0.971 141 N HN 0.306 nan 8.380 nan 0.000 0.441 142 L N 1.052 122.338 121.223 0.105 0.000 2.056 142 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 142 L C 2.077 178.988 176.870 0.069 0.000 1.078 142 L CA 1.692 56.582 54.840 0.083 0.000 0.749 142 L CB -1.034 41.073 42.059 0.080 0.000 0.901 142 L HN 0.019 nan 8.230 nan 0.000 0.433 143 G N -0.765 108.081 108.800 0.076 0.000 2.403 143 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 143 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 143 G C 1.783 176.727 174.900 0.073 0.000 1.154 143 G CA 0.628 45.772 45.100 0.073 0.000 0.784 143 G HN 0.432 nan 8.290 nan 0.000 0.538 144 R N 0.463 120.998 120.500 0.059 0.000 2.091 144 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 144 R C 2.596 178.900 176.300 0.007 0.000 1.136 144 R CA 1.897 57.993 56.100 -0.007 0.000 0.959 144 R CB -0.304 29.826 30.300 -0.284 0.000 0.856 144 R HN 0.336 nan 8.270 nan 0.000 0.437 145 S N 0.990 116.705 115.700 0.026 0.000 2.355 145 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 145 S C 1.915 176.547 174.600 0.054 0.000 1.031 145 S CA 1.192 59.426 58.200 0.057 0.000 0.993 145 S CB -0.208 63.037 63.200 0.075 0.000 0.859 145 S HN 0.291 nan 8.310 nan 0.000 0.453 146 L N 1.157 122.407 121.223 0.045 0.000 2.127 146 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 146 L C 2.211 179.090 176.870 0.014 0.000 1.089 146 L CA 0.954 55.812 54.840 0.030 0.000 0.757 146 L CB -0.638 41.439 42.059 0.031 0.000 0.899 146 L HN 0.289 nan 8.230 nan 0.000 0.434 147 L N -0.848 120.391 121.223 0.027 0.000 2.093 147 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 147 L C 2.514 179.381 176.870 -0.003 0.000 1.085 147 L CA 0.641 55.494 54.840 0.021 0.000 0.755 147 L CB -0.310 41.781 42.059 0.054 0.000 0.904 147 L HN 0.251 nan 8.230 nan 0.000 0.435 148 L N -0.232 120.994 121.223 0.005 0.000 2.093 148 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 148 L C 2.253 179.024 176.870 -0.166 0.000 1.085 148 L CA 1.662 56.485 54.840 -0.029 0.000 0.755 148 L CB -0.321 41.781 42.059 0.072 0.000 0.904 148 L HN 0.107 nan 8.230 nan 0.000 0.435 149 L N -0.774 120.374 121.223 -0.126 0.000 2.093 149 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 149 L C 2.534 179.304 176.870 -0.166 0.000 1.085 149 L CA 1.521 56.246 54.840 -0.192 0.000 0.755 149 L CB -0.641 41.378 42.059 -0.067 0.000 0.904 149 L HN 0.407 nan 8.230 nan 0.000 0.435 150 E N -0.081 120.060 120.200 -0.097 0.000 2.077 150 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 150 E C 2.198 178.741 176.600 -0.095 0.000 0.989 150 E CA 0.971 57.327 56.400 -0.074 0.000 0.800 150 E CB 0.079 29.755 29.700 -0.040 0.000 0.746 150 E HN 0.387 nan 8.360 nan 0.000 0.452 151 Q N -0.021 119.715 119.800 -0.107 0.000 2.297 151 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 151 Q C 1.775 177.682 176.000 -0.154 0.000 0.981 151 Q CA 1.221 56.960 55.803 -0.107 0.000 0.876 151 Q CB 0.015 28.697 28.738 -0.094 0.000 0.921 151 Q HN 0.269 nan 8.270 nan 0.000 0.446 152 Q N -1.536 118.121 119.800 -0.239 0.000 2.402 152 Q HA 0.137 4.476 4.340 -0.000 0.000 0.206 152 Q C 0.893 176.795 176.000 -0.163 0.000 0.919 152 Q CA 0.864 56.501 55.803 -0.277 0.000 0.923 152 Q CB 0.573 28.989 28.738 -0.538 0.000 1.048 152 Q HN 0.487 nan 8.270 nan 0.000 0.515 153 G N -0.436 108.289 108.800 -0.125 0.000 2.157 153 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 153 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 153 G C 0.642 175.502 174.900 -0.067 0.000 0.982 153 G CA 0.463 45.516 45.100 -0.078 0.000 0.650 153 G HN 0.352 nan 8.290 nan 0.000 0.527 154 L N -0.016 121.155 121.223 -0.086 0.000 2.156 154 L HA 0.360 4.700 4.340 -0.000 0.000 0.208 154 L C 1.625 178.474 176.870 -0.035 0.000 1.095 154 L CA 1.672 56.479 54.840 -0.055 0.000 0.770 154 L CB -0.155 41.867 42.059 -0.061 0.000 0.914 154 L HN 0.663 nan 8.230 nan 0.000 0.439 155 I N -4.791 115.755 120.570 -0.040 0.000 3.093 155 I HA 0.426 4.596 4.170 -0.000 0.000 0.308 155 I C -1.034 175.067 176.117 -0.026 0.000 1.303 155 I CA -1.027 60.259 61.300 -0.024 0.000 0.975 155 I CB 2.375 40.367 38.000 -0.014 0.000 1.286 155 I HN -0.275 nan 8.210 nan 0.000 0.459 156 K N 3.402 123.792 120.400 -0.017 0.000 2.397 156 K HA 0.692 5.011 4.320 -0.000 0.000 0.253 156 K C -1.617 174.978 176.600 -0.009 0.000 0.932 156 K CA -0.635 55.643 56.287 -0.015 0.000 0.795 156 K CB 1.968 34.459 32.500 -0.014 0.000 1.159 156 K HN 0.706 nan 8.250 nan 0.000 0.424 157 L N 3.744 124.963 121.223 -0.007 0.000 2.416 157 L HA 0.510 4.850 4.340 -0.000 0.000 0.262 157 L C 0.554 177.423 176.870 -0.002 0.000 1.093 157 L CA -1.062 53.777 54.840 -0.002 0.000 0.801 157 L CB 1.074 43.134 42.059 0.002 0.000 1.191 157 L HN 0.687 nan 8.230 nan 0.000 0.459 158 R N 0.586 121.086 120.500 0.000 0.000 2.734 158 R HA 0.116 4.455 4.340 -0.000 0.000 0.266 158 R C -2.070 174.229 176.300 -0.001 0.000 1.044 158 R CA -1.070 55.030 56.100 -0.000 0.000 1.128 158 R CB -0.461 29.840 30.300 0.001 0.000 1.010 158 R HN 0.290 nan 8.270 nan 0.000 0.461 159 P HA -0.268 nan 4.420 nan 0.000 0.224 159 P C -0.032 177.265 177.300 -0.004 0.000 1.130 159 P CA 1.721 64.818 63.100 -0.004 0.000 0.976 159 P CB 0.117 31.814 31.700 -0.004 0.000 0.781 160 E N -0.567 119.631 120.200 -0.003 0.000 3.167 160 E HA 0.192 4.542 4.350 -0.000 0.000 0.212 160 E C -0.757 175.843 176.600 -0.000 0.000 1.143 160 E CA -0.426 55.972 56.400 -0.003 0.000 1.002 160 E CB 0.334 30.031 29.700 -0.005 0.000 1.315 160 E HN -0.022 nan 8.360 nan 0.000 0.422 161 V N -0.492 119.424 119.914 0.003 0.000 2.775 161 V HA 0.652 4.772 4.120 -0.000 0.000 0.299 161 V C 1.135 177.234 176.094 0.009 0.000 1.062 161 V CA -0.372 61.933 62.300 0.008 0.000 1.063 161 V CB 1.220 33.050 31.823 0.012 0.000 0.994 161 V HN 0.336 nan 8.190 nan 0.000 0.483 162 G N 1.374 110.182 108.800 0.012 0.000 3.086 162 G HA2 0.359 4.319 3.960 -0.000 0.000 0.159 162 G HA3 0.359 4.319 3.960 -0.000 0.000 0.159 162 G C 0.435 175.351 174.900 0.027 0.000 1.654 162 G CA -0.625 44.482 45.100 0.012 0.000 1.078 162 G HN 0.688 nan 8.290 nan 0.000 0.558 163 L N -0.135 121.109 121.223 0.035 0.000 2.640 163 L HA 0.394 4.734 4.340 -0.000 0.000 0.230 163 L C 0.590 177.511 176.870 0.086 0.000 1.123 163 L CA 0.234 55.117 54.840 0.072 0.000 0.900 163 L CB 0.148 42.245 42.059 0.064 0.000 1.146 163 L HN 0.143 nan 8.230 nan 0.000 0.484 164 L N 0.586 121.844 121.223 0.057 0.000 3.100 164 L HA 0.427 4.767 4.340 -0.000 0.000 0.259 164 L C 0.648 177.544 176.870 0.043 0.000 1.316 164 L CA -0.410 54.463 54.840 0.054 0.000 0.992 164 L CB 0.537 42.620 42.059 0.040 0.000 1.390 164 L HN 0.021 nan 8.230 nan 0.000 0.550 165 A N 0.596 123.444 122.820 0.046 0.000 2.386 165 A HA 0.593 4.913 4.320 -0.000 0.000 0.248 165 A C 0.546 178.152 177.584 0.036 0.000 1.082 165 A CA 0.252 52.310 52.037 0.035 0.000 0.789 165 A CB 0.444 19.464 19.000 0.034 0.000 1.025 165 A HN 0.434 nan 8.150 nan 0.000 0.490 166 T N -2.454 112.117 114.554 0.029 0.000 2.841 166 T HA 0.401 4.750 4.350 -0.000 0.000 0.296 166 T C 0.638 175.351 174.700 0.023 0.000 1.166 166 T CA 0.019 62.136 62.100 0.029 0.000 1.007 166 T CB 0.653 69.537 68.868 0.026 0.000 1.253 166 T HN 0.596 nan 8.240 nan 0.000 0.511 167 V N 1.253 121.181 119.914 0.023 0.000 2.660 167 V HA -0.130 3.990 4.120 -0.000 0.000 0.257 167 V C 2.764 178.867 176.094 0.015 0.000 1.088 167 V CA 1.787 64.099 62.300 0.019 0.000 1.106 167 V CB -1.072 30.763 31.823 0.020 0.000 0.686 167 V HN 0.791 nan 8.190 nan 0.000 0.481 168 R N 0.043 120.552 120.500 0.015 0.000 2.235 168 R HA -0.075 4.265 4.340 -0.000 0.000 0.213 168 R C 1.132 177.438 176.300 0.010 0.000 1.059 168 R CA 1.007 57.114 56.100 0.012 0.000 0.997 168 R CB -0.115 30.192 30.300 0.011 0.000 0.884 168 R HN 0.576 nan 8.270 nan 0.000 0.462 169 D N 0.214 120.621 120.400 0.012 0.000 2.340 169 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 169 D C 0.238 176.542 176.300 0.008 0.000 1.081 169 D CA 0.196 54.202 54.000 0.010 0.000 0.842 169 D CB 0.427 41.234 40.800 0.012 0.000 0.934 169 D HN 0.155 nan 8.370 nan 0.000 0.511 170 I N 1.670 122.245 120.570 0.008 0.000 2.416 170 I HA -0.052 4.118 4.170 -0.000 0.000 0.288 170 I C 1.678 177.797 176.117 0.003 0.000 1.051 170 I CA -0.265 61.038 61.300 0.006 0.000 1.375 170 I CB 1.678 39.682 38.000 0.007 0.000 1.407 170 I HN -0.188 nan 8.210 nan 0.000 0.516 171 V N 1.378 121.293 119.914 0.001 0.000 3.570 171 V HA 0.355 4.475 4.120 -0.000 0.000 0.257 171 V C 0.486 176.579 176.094 -0.001 0.000 1.272 171 V CA 0.351 62.651 62.300 -0.000 0.000 1.079 171 V CB -0.180 31.642 31.823 -0.001 0.000 0.829 171 V HN 0.727 nan 8.190 nan 0.000 0.454 172 E N 1.467 121.666 120.200 -0.003 0.000 2.290 172 E HA 0.485 4.835 4.350 -0.000 0.000 0.274 172 E C -1.478 175.120 176.600 -0.004 0.000 0.889 172 E CA -0.379 56.019 56.400 -0.004 0.000 0.760 172 E CB 1.795 31.491 29.700 -0.006 0.000 1.206 172 E HN 0.226 nan 8.360 nan 0.000 0.419 173 N N 3.607 122.306 118.700 -0.002 0.000 2.725 173 N HA 0.163 4.903 4.740 -0.000 0.000 0.248 173 N C -2.002 173.508 175.510 0.000 0.000 1.402 173 N CA -1.757 51.293 53.050 -0.000 0.000 0.766 173 N CB 0.992 39.481 38.487 0.003 0.000 1.223 173 N HN 0.290 nan 8.380 nan 0.000 0.515 174 P HA -0.125 nan 4.420 nan 0.000 0.215 174 P C 0.446 177.747 177.300 0.002 0.000 1.153 174 P CA 1.195 64.294 63.100 -0.001 0.000 0.853 174 P CB 0.563 32.261 31.700 -0.004 0.000 0.788 175 K N -0.735 119.667 120.400 0.003 0.000 2.458 175 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 175 K C 0.046 176.652 176.600 0.009 0.000 1.024 175 K CA -0.167 56.124 56.287 0.007 0.000 1.108 175 K CB -0.374 32.132 32.500 0.010 0.000 0.846 175 K HN -0.009 nan 8.250 nan 0.000 0.518 176 N N 1.545 120.250 118.700 0.008 0.000 2.714 176 N HA -0.195 4.544 4.740 -0.000 0.000 0.253 176 N C -0.521 174.997 175.510 0.013 0.000 1.024 176 N CA 0.881 53.936 53.050 0.009 0.000 0.726 176 N CB -1.615 36.877 38.487 0.009 0.000 0.908 176 N HN 0.298 nan 8.380 nan 0.000 0.542 177 I N -0.275 120.304 120.570 0.015 0.000 2.823 177 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 177 I C 1.026 177.154 176.117 0.020 0.000 1.091 177 I CA 0.182 61.493 61.300 0.020 0.000 1.365 177 I CB 0.755 38.769 38.000 0.023 0.000 1.427 177 I HN -0.048 nan 8.210 nan 0.000 0.583 178 T N 5.552 120.120 114.554 0.023 0.000 2.833 178 T HA 0.411 4.761 4.350 -0.000 0.000 0.297 178 T C -0.054 174.663 174.700 0.027 0.000 1.015 178 T CA -0.395 61.719 62.100 0.022 0.000 0.963 178 T CB 0.430 69.310 68.868 0.019 0.000 0.955 178 T HN 0.183 nan 8.240 nan 0.000 0.449 179 I N 4.653 125.240 120.570 0.028 0.000 2.452 179 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 179 I C 0.247 176.383 176.117 0.031 0.000 1.079 179 I CA -0.060 61.261 61.300 0.034 0.000 1.387 179 I CB 0.484 38.505 38.000 0.034 0.000 1.404 179 I HN 0.439 nan 8.210 nan 0.000 0.522 180 M N 6.669 126.290 119.600 0.034 0.000 2.129 180 M HA 0.312 4.792 4.480 -0.000 0.000 0.348 180 M C -0.035 176.284 176.300 0.032 0.000 1.116 180 M CA -0.435 54.882 55.300 0.028 0.000 1.022 180 M CB 0.836 33.450 32.600 0.024 0.000 1.599 180 M HN 0.410 nan 8.290 nan 0.000 0.449 181 E N 4.314 124.531 120.200 0.029 0.000 2.115 181 E HA 0.654 5.004 4.350 -0.000 0.000 0.282 181 E C -0.873 175.742 176.600 0.025 0.000 0.987 181 E CA -0.279 56.141 56.400 0.034 0.000 0.797 181 E CB 1.617 31.339 29.700 0.037 0.000 1.086 181 E HN 0.550 nan 8.360 nan 0.000 0.397 182 L N 1.323 122.559 121.223 0.022 0.000 2.303 182 L HA 0.408 4.748 4.340 -0.000 0.000 0.256 182 L C 0.052 176.921 176.870 -0.001 0.000 1.034 182 L CA -1.179 53.663 54.840 0.003 0.000 0.832 182 L CB 1.694 43.745 42.059 -0.014 0.000 1.403 182 L HN 0.499 nan 8.230 nan 0.000 0.419 183 D N 0.667 121.051 120.400 -0.026 0.000 2.425 183 D HA 0.091 4.731 4.640 -0.000 0.000 0.247 183 D C 0.897 177.121 176.300 -0.128 0.000 1.147 183 D CA 0.458 54.431 54.000 -0.044 0.000 0.879 183 D CB 1.973 42.737 40.800 -0.059 0.000 1.179 183 D HN 0.677 nan 8.370 nan 0.000 0.456 184 A N 4.409 127.163 122.820 -0.109 0.000 1.954 184 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 184 A C 2.116 179.258 177.584 -0.736 0.000 1.199 184 A CA 2.574 54.478 52.037 -0.221 0.000 0.657 184 A CB -0.726 18.248 19.000 -0.043 0.000 0.823 184 A HN 0.724 nan 8.150 nan 0.000 0.463 185 A N -2.157 120.100 122.820 -0.939 0.000 2.067 185 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 185 A C 1.948 179.207 177.584 -0.542 0.000 1.158 185 A CA 1.493 52.839 52.037 -1.152 0.000 0.661 185 A CB -0.245 18.354 19.000 -0.668 0.000 0.801 185 A HN 0.502 nan 8.150 nan 0.000 0.452 186 Q N -0.505 119.097 119.800 -0.331 0.000 2.425 186 Q HA 0.195 4.535 4.340 -0.000 0.000 0.204 186 Q C 1.819 177.736 176.000 -0.139 0.000 0.933 186 Q CA 0.257 55.950 55.803 -0.183 0.000 0.939 186 Q CB -0.201 28.467 28.738 -0.116 0.000 1.044 186 Q HN 0.712 nan 8.270 nan 0.000 0.513 187 L N 0.734 121.863 121.223 -0.156 0.000 2.083 187 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 187 L C -0.609 176.225 176.870 -0.061 0.000 1.083 187 L CA 1.279 56.074 54.840 -0.075 0.000 0.752 187 L CB -1.609 40.428 42.059 -0.037 0.000 0.899 187 L HN 0.130 nan 8.230 nan 0.000 0.433 188 P HA -0.179 nan 4.420 nan 0.000 0.215 188 P C 1.428 178.694 177.300 -0.057 0.000 1.157 188 P CA 1.133 64.192 63.100 -0.067 0.000 0.868 188 P CB 0.014 31.682 31.700 -0.053 0.000 0.788 189 R N 0.257 120.723 120.500 -0.057 0.000 2.120 189 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 189 R C 2.226 178.507 176.300 -0.031 0.000 1.123 189 R CA 1.837 57.911 56.100 -0.043 0.000 0.975 189 R CB -1.466 28.806 30.300 -0.047 0.000 0.866 189 R HN 0.218 nan 8.270 nan 0.000 0.446 190 S N -0.250 115.432 115.700 -0.030 0.000 2.469 190 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 190 S C 1.791 176.389 174.600 -0.003 0.000 0.998 190 S CA 0.931 59.123 58.200 -0.014 0.000 0.957 190 S CB -0.452 62.743 63.200 -0.008 0.000 0.764 190 S HN 0.379 nan 8.310 nan 0.000 0.514 191 L N 0.927 122.147 121.223 -0.006 0.000 2.549 191 L HA -0.013 4.327 4.340 -0.000 0.000 0.230 191 L C 1.080 177.952 176.870 0.003 0.000 1.162 191 L CA 0.841 55.684 54.840 0.003 0.000 0.834 191 L CB -0.403 41.653 42.059 -0.005 0.000 0.947 191 L HN 0.268 nan 8.230 nan 0.000 0.452 192 D N -1.110 119.289 120.400 -0.003 0.000 2.369 192 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 192 D C 0.927 177.228 176.300 0.001 0.000 1.077 192 D CA 0.382 54.381 54.000 -0.002 0.000 0.842 192 D CB 0.452 41.248 40.800 -0.007 0.000 0.947 192 D HN 0.256 nan 8.370 nan 0.000 0.509 193 D N -0.239 120.163 120.400 0.003 0.000 2.480 193 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 193 D C 0.816 177.122 176.300 0.011 0.000 1.120 193 D CA 0.253 54.256 54.000 0.005 0.000 0.835 193 D CB 1.994 42.795 40.800 0.002 0.000 1.204 193 D HN 0.098 nan 8.370 nan 0.000 0.513 194 V N -2.233 117.690 119.914 0.016 0.000 3.126 194 V HA 0.815 4.934 4.120 -0.000 0.000 0.314 194 V C 1.113 177.223 176.094 0.028 0.000 1.138 194 V CA -0.478 61.836 62.300 0.023 0.000 1.034 194 V CB 1.572 33.411 31.823 0.028 0.000 1.075 194 V HN -0.104 nan 8.190 nan 0.000 0.442 195 A N 1.440 124.280 122.820 0.033 0.000 1.898 195 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 195 A C 0.741 178.352 177.584 0.044 0.000 1.181 195 A CA 1.920 53.980 52.037 0.037 0.000 0.620 195 A CB -0.348 18.676 19.000 0.041 0.000 0.819 195 A HN 1.190 nan 8.150 nan 0.000 0.442 196 L N -1.407 119.848 121.223 0.054 0.000 2.506 196 L HA 0.557 4.896 4.340 -0.000 0.000 0.257 196 L C -1.670 175.240 176.870 0.066 0.000 0.964 196 L CA -0.443 54.432 54.840 0.058 0.000 0.836 196 L CB 2.285 44.391 42.059 0.079 0.000 1.384 196 L HN 0.005 nan 8.230 nan 0.000 0.410 197 S N 3.977 119.717 115.700 0.067 0.000 2.538 197 S HA 0.622 5.092 4.470 -0.000 0.000 0.288 197 S C -0.739 173.926 174.600 0.109 0.000 1.108 197 S CA -0.449 57.802 58.200 0.084 0.000 0.971 197 S CB 1.850 65.093 63.200 0.072 0.000 1.041 197 S HN 0.463 nan 8.310 nan 0.000 0.483 198 I N 3.614 124.252 120.570 0.114 0.000 2.291 198 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 198 I C -1.136 175.076 176.117 0.159 0.000 1.050 198 I CA -0.355 61.021 61.300 0.126 0.000 1.245 198 I CB 0.420 38.505 38.000 0.141 0.000 1.405 198 I HN 0.425 nan 8.210 nan 0.000 0.478 199 I N 6.349 127.064 120.570 0.241 0.000 2.412 199 I HA 0.258 4.428 4.170 -0.000 0.000 0.296 199 I C 0.322 176.575 176.117 0.227 0.000 0.987 199 I CA -0.530 60.891 61.300 0.201 0.000 1.180 199 I CB 0.896 38.956 38.000 0.100 0.000 1.340 199 I HN 0.408 nan 8.210 nan 0.000 0.455 200 N N 3.632 122.467 118.700 0.226 0.000 2.492 200 N HA 0.032 4.772 4.740 -0.000 0.000 0.262 200 N C 0.949 176.535 175.510 0.128 0.000 1.202 200 N CA 0.162 53.334 53.050 0.203 0.000 0.926 200 N CB 0.919 39.595 38.487 0.314 0.000 1.078 200 N HN 0.630 nan 8.380 nan 0.000 0.454 201 T N 1.183 115.766 114.554 0.048 0.000 2.869 201 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 201 T C 1.679 176.326 174.700 -0.088 0.000 1.082 201 T CA 1.456 63.537 62.100 -0.031 0.000 1.123 201 T CB -0.110 68.653 68.868 -0.175 0.000 0.856 201 T HN 0.563 nan 8.240 nan 0.000 0.499 202 T N 1.050 115.507 114.554 -0.161 0.000 2.665 202 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 202 T C 1.510 176.021 174.700 -0.316 0.000 1.035 202 T CA 1.484 63.420 62.100 -0.272 0.000 1.151 202 T CB -0.416 68.215 68.868 -0.396 0.000 0.862 202 T HN 0.513 nan 8.240 nan 0.000 0.438 203 Y N 0.692 120.983 120.300 -0.016 0.000 2.436 203 Y HA 0.444 4.994 4.550 -0.000 0.000 0.288 203 Y C 2.614 178.467 175.900 -0.079 0.000 1.112 203 Y CA -0.117 57.951 58.100 -0.054 0.000 1.220 203 Y CB -0.762 37.651 38.460 -0.078 0.000 1.073 203 Y HN 0.165 nan 8.280 nan 0.000 0.552 204 A N 0.214 123.052 122.820 0.031 0.000 1.933 204 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 204 A C 2.399 179.924 177.584 -0.099 0.000 1.175 204 A CA 2.087 54.033 52.037 -0.151 0.000 0.628 204 A CB -1.088 17.727 19.000 -0.309 0.000 0.814 204 A HN 0.480 nan 8.150 nan 0.000 0.444 205 S N 0.741 116.439 115.700 -0.004 0.000 2.399 205 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 205 S C 2.055 176.647 174.600 -0.014 0.000 1.022 205 S CA 1.731 59.953 58.200 0.036 0.000 0.983 205 S CB -1.037 62.251 63.200 0.147 0.000 0.803 205 S HN 0.990 nan 8.310 nan 0.000 0.480 206 S N 2.955 118.649 115.700 -0.010 0.000 2.419 206 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 206 S C 1.597 176.182 174.600 -0.025 0.000 1.016 206 S CA 0.941 59.134 58.200 -0.011 0.000 0.974 206 S CB -1.075 62.142 63.200 0.028 0.000 0.786 206 S HN 0.905 nan 8.310 nan 0.000 0.492 207 I N -2.065 118.479 120.570 -0.043 0.000 3.856 207 I HA 0.483 4.653 4.170 -0.000 0.000 0.333 207 I C 0.175 176.254 176.117 -0.063 0.000 1.525 207 I CA -0.456 60.811 61.300 -0.056 0.000 1.173 207 I CB -0.926 37.030 38.000 -0.073 0.000 1.175 207 I HN 0.108 nan 8.210 nan 0.000 0.424 208 N N 1.780 120.450 118.700 -0.051 0.000 2.740 208 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 208 N C -1.154 174.333 175.510 -0.039 0.000 1.062 208 N CA 0.676 53.704 53.050 -0.038 0.000 0.704 208 N CB -0.991 37.477 38.487 -0.032 0.000 0.968 208 N HN 0.620 nan 8.380 nan 0.000 0.547 209 L N 0.125 121.304 121.223 -0.072 0.000 2.385 209 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 209 L C 0.451 177.328 176.870 0.011 0.000 0.990 209 L CA -0.589 54.194 54.840 -0.094 0.000 0.821 209 L CB 2.057 43.878 42.059 -0.396 0.000 1.279 209 L HN 0.295 nan 8.230 nan 0.000 0.412 210 T N -0.854 113.803 114.554 0.171 0.000 2.906 210 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 210 T C -2.434 172.451 174.700 0.308 0.000 1.061 210 T CA -1.955 60.287 62.100 0.236 0.000 1.000 210 T CB 2.550 71.526 68.868 0.181 0.000 1.103 210 T HN 0.155 nan 8.240 nan 0.000 0.486 211 P HA -0.110 nan 4.420 nan 0.000 0.213 211 P C 1.453 178.763 177.300 0.015 0.000 1.170 211 P CA 1.185 64.318 63.100 0.056 0.000 0.902 211 P CB 0.133 31.858 31.700 0.041 0.000 0.789 212 E N -0.692 119.534 120.200 0.044 0.000 2.204 212 E HA -0.128 4.221 4.350 -0.000 0.000 0.194 212 E C 1.852 178.474 176.600 0.036 0.000 0.989 212 E CA 0.960 57.377 56.400 0.030 0.000 0.824 212 E CB -0.481 29.239 29.700 0.033 0.000 0.756 212 E HN 0.255 nan 8.360 nan 0.000 0.477 213 K N 0.484 120.922 120.400 0.063 0.000 2.067 213 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 213 K C 1.084 177.725 176.600 0.067 0.000 1.048 213 K CA 0.993 57.317 56.287 0.062 0.000 0.954 213 K CB 0.294 32.837 32.500 0.071 0.000 0.737 213 K HN 0.123 nan 8.250 nan 0.000 0.444 214 D N -0.785 119.684 120.400 0.115 0.000 2.473 214 D HA 0.045 4.685 4.640 -0.000 0.000 0.230 214 D C 0.778 177.107 176.300 0.048 0.000 1.097 214 D CA 0.005 54.084 54.000 0.132 0.000 0.861 214 D CB 0.183 41.120 40.800 0.228 0.000 1.114 214 D HN 0.053 nan 8.370 nan 0.000 0.500 215 G N 1.523 110.265 108.800 -0.097 0.000 2.287 215 G HA2 0.104 4.064 3.960 -0.000 0.000 0.235 215 G HA3 0.104 4.064 3.960 -0.000 0.000 0.235 215 G C 1.243 175.949 174.900 -0.324 0.000 1.258 215 G CA -0.239 44.570 45.100 -0.485 0.000 0.884 215 G HN 0.001 nan 8.290 nan 0.000 0.518 216 V N 2.518 122.154 119.914 -0.465 0.000 2.649 216 V HA 0.194 4.314 4.120 -0.000 0.000 0.248 216 V C 0.513 176.529 176.094 -0.130 0.000 1.054 216 V CA 1.625 63.763 62.300 -0.271 0.000 1.073 216 V CB -1.246 30.398 31.823 -0.299 0.000 0.699 216 V HN 0.733 nan 8.190 nan 0.000 0.463 217 F N -2.843 117.024 119.950 -0.138 0.000 2.678 217 F HA 0.808 5.335 4.527 -0.000 0.000 0.308 217 F C -1.310 174.419 175.800 -0.117 0.000 1.118 217 F CA -1.649 56.294 58.000 -0.095 0.000 0.959 217 F CB 0.886 39.849 39.000 -0.063 0.000 1.305 217 F HN -0.329 nan 8.300 nan 0.000 0.443 218 V N 0.675 120.713 119.914 0.207 0.000 3.040 218 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 218 V C -0.507 175.668 176.094 0.135 0.000 1.115 218 V CA -1.018 61.349 62.300 0.112 0.000 0.998 218 V CB 1.880 33.718 31.823 0.026 0.000 1.042 218 V HN 0.941 nan 8.190 nan 0.000 0.433 219 E N 1.004 121.269 120.200 0.108 0.000 2.373 219 E HA 0.132 4.482 4.350 -0.000 0.000 0.267 219 E C -0.773 175.871 176.600 0.075 0.000 1.032 219 E CA -0.549 55.909 56.400 0.095 0.000 0.889 219 E CB 0.647 30.404 29.700 0.095 0.000 0.984 219 E HN 0.691 nan 8.360 nan 0.000 0.425 220 D N 2.977 123.416 120.400 0.065 0.000 2.525 220 D HA -0.072 4.567 4.640 -0.000 0.000 0.235 220 D C 0.830 177.160 176.300 0.051 0.000 1.137 220 D CA 0.528 54.556 54.000 0.048 0.000 0.868 220 D CB 0.750 41.571 40.800 0.035 0.000 1.180 220 D HN 0.403 nan 8.370 nan 0.000 0.465 221 K N 1.499 121.922 120.400 0.039 0.000 2.211 221 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 221 K C 0.346 176.963 176.600 0.029 0.000 1.047 221 K CA 1.008 57.316 56.287 0.035 0.000 0.935 221 K CB 0.211 32.729 32.500 0.030 0.000 0.728 221 K HN 0.463 nan 8.250 nan 0.000 0.452 222 E N 1.307 121.518 120.200 0.019 0.000 2.014 222 E HA 0.066 4.415 4.350 -0.000 0.000 0.275 222 E C -1.339 175.257 176.600 -0.007 0.000 0.997 222 E CA -0.440 55.960 56.400 0.000 0.000 0.804 222 E CB 0.764 30.459 29.700 -0.008 0.000 1.090 222 E HN 0.279 nan 8.360 nan 0.000 0.401 223 S N 2.913 118.602 115.700 -0.019 0.000 2.651 223 S HA 0.542 5.012 4.470 -0.000 0.000 0.279 223 S C -2.448 172.024 174.600 -0.213 0.000 1.148 223 S CA -1.127 57.033 58.200 -0.066 0.000 0.837 223 S CB 1.719 64.977 63.200 0.096 0.000 1.138 223 S HN 0.367 nan 8.310 nan 0.000 0.478 224 P HA 0.263 nan 4.420 nan 0.000 0.243 224 P C -0.991 175.815 177.300 -0.823 0.000 1.668 224 P CA 0.109 62.847 63.100 -0.605 0.000 0.898 224 P CB -0.801 30.511 31.700 -0.647 0.000 1.637 225 Y N -1.262 118.942 120.300 -0.160 0.000 2.719 225 Y HA 0.140 4.690 4.550 -0.000 0.000 0.251 225 Y C 0.961 176.830 175.900 -0.052 0.000 1.159 225 Y CA -0.979 56.983 58.100 -0.230 0.000 1.166 225 Y CB 0.060 38.350 38.460 -0.285 0.000 1.219 225 Y HN -0.261 nan 8.280 nan 0.000 0.551 226 V N 1.718 121.649 119.914 0.029 0.000 2.617 226 V HA -0.131 3.989 4.120 -0.000 0.000 0.304 226 V C 0.640 176.761 176.094 0.045 0.000 1.040 226 V CA -0.011 62.298 62.300 0.014 0.000 1.149 226 V CB -0.099 31.699 31.823 -0.042 0.000 0.914 226 V HN 0.470 nan 8.190 nan 0.000 0.487 227 N N 2.955 121.674 118.700 0.032 0.000 2.444 227 N HA 0.423 5.162 4.740 -0.000 0.000 0.255 227 N C -0.881 174.578 175.510 -0.085 0.000 1.255 227 N CA -0.797 52.263 53.050 0.018 0.000 0.933 227 N CB 0.648 39.197 38.487 0.102 0.000 1.143 227 N HN 0.302 nan 8.380 nan 0.000 0.453 228 L N 1.065 122.219 121.223 -0.115 0.000 2.256 228 L HA 0.565 4.905 4.340 -0.000 0.000 0.261 228 L C -0.218 176.571 176.870 -0.134 0.000 1.022 228 L CA -0.605 54.156 54.840 -0.132 0.000 0.828 228 L CB 1.181 43.187 42.059 -0.089 0.000 1.374 228 L HN 0.465 nan 8.230 nan 0.000 0.436 229 I N 1.344 121.847 120.570 -0.112 0.000 2.466 229 I HA 0.404 4.574 4.170 -0.000 0.000 0.279 229 I C -0.748 175.376 176.117 0.013 0.000 1.033 229 I CA -0.448 60.826 61.300 -0.043 0.000 1.123 229 I CB 1.631 39.583 38.000 -0.079 0.000 1.237 229 I HN 0.143 nan 8.210 nan 0.000 0.460 230 V N 4.809 124.755 119.914 0.054 0.000 2.966 230 V HA 0.884 5.004 4.120 -0.000 0.000 0.317 230 V C 0.303 176.439 176.094 0.070 0.000 1.070 230 V CA -0.401 61.934 62.300 0.058 0.000 1.008 230 V CB 1.847 33.712 31.823 0.070 0.000 1.070 230 V HN 0.811 nan 8.190 nan 0.000 0.457 231 A N 2.192 125.046 122.820 0.055 0.000 2.602 231 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 231 A C -0.594 177.013 177.584 0.039 0.000 1.114 231 A CA -0.960 51.105 52.037 0.047 0.000 0.683 231 A CB 1.245 20.274 19.000 0.048 0.000 1.281 231 A HN 0.722 nan 8.150 nan 0.000 0.416 232 R N 0.318 120.835 120.500 0.029 0.000 2.694 232 R HA 0.098 4.438 4.340 -0.000 0.000 0.268 232 R C 1.169 177.488 176.300 0.032 0.000 1.061 232 R CA 0.124 56.241 56.100 0.029 0.000 1.133 232 R CB 0.407 30.718 30.300 0.019 0.000 1.020 232 R HN 0.902 nan 8.270 nan 0.000 0.475 233 Q N 1.500 121.321 119.800 0.036 0.000 2.234 233 Q HA -0.170 4.170 4.340 -0.000 0.000 0.206 233 Q C -0.112 175.903 176.000 0.025 0.000 0.980 233 Q CA 1.569 57.391 55.803 0.031 0.000 0.869 233 Q CB 0.202 28.960 28.738 0.032 0.000 0.912 233 Q HN 0.610 nan 8.270 nan 0.000 0.436 234 D N -0.180 120.235 120.400 0.025 0.000 2.973 234 D HA 0.030 4.670 4.640 -0.000 0.000 0.263 234 D C 0.037 176.349 176.300 0.020 0.000 1.266 234 D CA -0.083 53.930 54.000 0.021 0.000 0.975 234 D CB 0.006 40.818 40.800 0.019 0.000 1.032 234 D HN 0.429 nan 8.370 nan 0.000 0.510 235 N N -0.582 118.132 118.700 0.023 0.000 2.146 235 N HA -0.183 4.557 4.740 -0.000 0.000 0.302 235 N C 0.978 176.506 175.510 0.030 0.000 1.273 235 N CA 0.051 53.115 53.050 0.024 0.000 1.214 235 N CB -0.511 37.990 38.487 0.022 0.000 1.768 235 N HN 0.079 nan 8.380 nan 0.000 0.835 236 V N 2.107 122.039 119.914 0.031 0.000 2.324 236 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 236 V C 2.168 178.283 176.094 0.035 0.000 1.060 236 V CA 2.417 64.738 62.300 0.035 0.000 1.042 236 V CB -0.347 31.493 31.823 0.029 0.000 0.650 236 V HN 0.299 nan 8.190 nan 0.000 0.450 237 Q N 0.089 119.906 119.800 0.028 0.000 2.224 237 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 237 Q C 1.018 177.036 176.000 0.030 0.000 0.970 237 Q CA 0.372 56.190 55.803 0.026 0.000 0.865 237 Q CB -0.731 28.018 28.738 0.019 0.000 0.922 237 Q HN 0.701 nan 8.270 nan 0.000 0.445 238 N N 1.696 120.416 118.700 0.032 0.000 2.187 238 N HA -0.127 4.613 4.740 -0.000 0.000 0.236 238 N C 1.149 176.686 175.510 0.045 0.000 1.244 238 N CA 0.281 53.352 53.050 0.035 0.000 0.850 238 N CB 0.465 38.972 38.487 0.034 0.000 1.090 238 N HN 0.049 nan 8.380 nan 0.000 0.450 239 E N 1.581 121.807 120.200 0.044 0.000 1.997 239 E HA -0.214 4.136 4.350 -0.000 0.000 0.201 239 E C 1.452 178.103 176.600 0.085 0.000 1.011 239 E CA 1.566 58.000 56.400 0.056 0.000 0.847 239 E CB -0.923 28.805 29.700 0.047 0.000 0.787 239 E HN 0.731 nan 8.360 nan 0.000 0.472 240 N N 1.632 120.383 118.700 0.084 0.000 2.112 240 N HA -0.220 4.520 4.740 -0.000 0.000 0.200 240 N C 1.925 177.523 175.510 0.146 0.000 1.011 240 N CA 2.274 55.388 53.050 0.108 0.000 0.891 240 N CB -1.268 37.255 38.487 0.061 0.000 1.060 240 N HN 0.058 nan 8.380 nan 0.000 0.478 241 V N 0.263 120.245 119.914 0.113 0.000 2.214 241 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 241 V C 2.636 178.830 176.094 0.167 0.000 1.051 241 V CA 2.198 64.580 62.300 0.137 0.000 1.003 241 V CB -0.803 31.074 31.823 0.090 0.000 0.635 241 V HN 0.321 nan 8.190 nan 0.000 0.447 242 Q N -0.096 119.776 119.800 0.121 0.000 2.234 242 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 242 Q C 2.135 178.230 176.000 0.159 0.000 0.980 242 Q CA 1.276 57.145 55.803 0.110 0.000 0.869 242 Q CB -0.668 28.113 28.738 0.072 0.000 0.912 242 Q HN 0.693 nan 8.270 nan 0.000 0.436 243 N N 0.118 118.940 118.700 0.204 0.000 2.022 243 N HA -0.147 4.593 4.740 -0.000 0.000 0.194 243 N C 1.615 177.332 175.510 0.343 0.000 1.057 243 N CA 0.917 54.155 53.050 0.313 0.000 0.849 243 N CB -0.812 37.866 38.487 0.318 0.000 1.044 243 N HN 0.167 nan 8.380 nan 0.000 0.424 244 F N 2.600 122.632 119.950 0.136 0.000 2.087 244 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 244 F C 2.259 178.134 175.800 0.125 0.000 1.100 244 F CA 0.949 59.011 58.000 0.104 0.000 1.226 244 F CB -0.613 38.450 39.000 0.104 0.000 0.983 244 F HN -0.200 nan 8.300 nan 0.000 0.479 245 V N 0.157 120.154 119.914 0.139 0.000 2.636 245 V HA -0.339 3.781 4.120 -0.000 0.000 0.258 245 V C 2.254 178.330 176.094 -0.030 0.000 1.092 245 V CA 2.219 64.518 62.300 -0.002 0.000 1.110 245 V CB -0.757 31.085 31.823 0.033 0.000 0.685 245 V HN 0.364 nan 8.190 nan 0.000 0.481 246 K N -0.376 120.051 120.400 0.045 0.000 2.214 246 K HA 0.230 4.550 4.320 -0.000 0.000 0.201 246 K C 2.288 178.886 176.600 -0.003 0.000 1.049 246 K CA 0.910 57.237 56.287 0.068 0.000 0.978 246 K CB -0.181 32.442 32.500 0.206 0.000 0.842 246 K HN 0.386 nan 8.250 nan 0.000 0.474 247 A N 0.663 123.415 122.820 -0.113 0.000 2.076 247 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 247 A C 1.837 179.283 177.584 -0.230 0.000 1.160 247 A CA 1.302 53.168 52.037 -0.286 0.000 0.653 247 A CB -0.493 18.271 19.000 -0.394 0.000 0.801 247 A HN 0.347 nan 8.150 nan 0.000 0.455 248 Y N 0.061 120.125 120.300 -0.394 0.000 2.269 248 Y HA 0.006 4.556 4.550 -0.000 0.000 0.294 248 Y C 2.086 177.857 175.900 -0.216 0.000 1.120 248 Y CA 1.531 59.406 58.100 -0.376 0.000 1.159 248 Y CB -0.157 37.962 38.460 -0.568 0.000 1.024 248 Y HN 0.424 nan 8.280 nan 0.000 0.532 249 Q N 0.638 120.459 119.800 0.036 0.000 2.431 249 Q HA 0.019 4.359 4.340 -0.000 0.000 0.210 249 Q C 0.859 176.878 176.000 0.031 0.000 0.958 249 Q CA 0.631 56.426 55.803 -0.014 0.000 0.957 249 Q CB -0.296 28.404 28.738 -0.064 0.000 1.007 249 Q HN 0.446 nan 8.270 nan 0.000 0.511 250 T N -2.925 111.660 114.554 0.051 0.000 2.793 250 T HA 0.120 4.470 4.350 -0.000 0.000 0.299 250 T C 0.917 175.698 174.700 0.135 0.000 1.038 250 T CA -0.516 61.622 62.100 0.063 0.000 0.948 250 T CB 0.966 69.848 68.868 0.024 0.000 1.231 250 T HN -0.133 nan 8.240 nan 0.000 0.538 251 E N -0.263 120.011 120.200 0.123 0.000 2.079 251 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 251 E C 2.087 178.783 176.600 0.160 0.000 0.961 251 E CA 0.911 57.420 56.400 0.183 0.000 0.823 251 E CB -0.547 29.232 29.700 0.133 0.000 0.789 251 E HN 0.890 nan 8.360 nan 0.000 0.459 252 E N 0.167 120.418 120.200 0.085 0.000 2.233 252 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 252 E C 1.586 178.211 176.600 0.042 0.000 1.004 252 E CA 1.212 57.639 56.400 0.045 0.000 0.819 252 E CB 0.160 29.870 29.700 0.016 0.000 0.738 252 E HN 0.055 nan 8.360 nan 0.000 0.478 253 V N -0.097 119.865 119.914 0.079 0.000 2.300 253 V HA -0.191 3.929 4.120 -0.000 0.000 0.241 253 V C 1.959 178.173 176.094 0.201 0.000 1.034 253 V CA 1.715 64.069 62.300 0.091 0.000 1.021 253 V CB -0.778 31.079 31.823 0.057 0.000 0.662 253 V HN 0.410 nan 8.190 nan 0.000 0.458 254 Y N 1.598 122.033 120.300 0.226 0.000 2.241 254 Y HA -0.296 4.254 4.550 -0.000 0.000 0.286 254 Y C 2.470 178.344 175.900 -0.043 0.000 1.166 254 Y CA 2.346 60.537 58.100 0.151 0.000 1.203 254 Y CB -0.658 37.962 38.460 0.267 0.000 0.977 254 Y HN 0.255 nan 8.280 nan 0.000 0.529 255 T N 0.372 114.897 114.554 -0.049 0.000 2.812 255 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 255 T C 2.167 176.777 174.700 -0.150 0.000 1.042 255 T CA 1.203 63.211 62.100 -0.154 0.000 1.140 255 T CB -0.701 68.153 68.868 -0.024 0.000 0.870 255 T HN 0.466 nan 8.240 nan 0.000 0.445 256 A N 1.623 124.393 122.820 -0.084 0.000 1.940 256 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 256 A C 2.525 180.039 177.584 -0.117 0.000 1.176 256 A CA 1.947 53.934 52.037 -0.084 0.000 0.631 256 A CB -1.111 17.857 19.000 -0.054 0.000 0.814 256 A HN 0.511 nan 8.150 nan 0.000 0.446 257 A N -0.097 122.633 122.820 -0.151 0.000 1.821 257 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 257 A C 2.023 179.564 177.584 -0.073 0.000 1.216 257 A CA 1.894 53.862 52.037 -0.115 0.000 0.615 257 A CB -0.774 17.942 19.000 -0.473 0.000 0.862 257 A HN 0.481 nan 8.150 nan 0.000 0.450 258 K N -0.657 119.593 120.400 -0.251 0.000 2.148 258 K HA -0.277 4.043 4.320 -0.000 0.000 0.213 258 K C 2.151 178.701 176.600 -0.084 0.000 1.050 258 K CA 1.961 58.136 56.287 -0.187 0.000 0.932 258 K CB -0.181 32.123 32.500 -0.326 0.000 0.717 258 K HN 0.697 nan 8.250 nan 0.000 0.462 259 E N 0.934 121.069 120.200 -0.109 0.000 2.107 259 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 259 E C 1.984 178.521 176.600 -0.104 0.000 0.982 259 E CA 0.804 57.152 56.400 -0.088 0.000 0.809 259 E CB 0.053 29.700 29.700 -0.088 0.000 0.756 259 E HN 0.338 nan 8.360 nan 0.000 0.459 260 I N 0.111 120.583 120.570 -0.163 0.000 2.353 260 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 260 I C 0.909 176.791 176.117 -0.391 0.000 1.119 260 I CA 0.655 61.770 61.300 -0.308 0.000 1.417 260 I CB -0.026 37.702 38.000 -0.452 0.000 1.078 260 I HN 0.001 nan 8.210 nan 0.000 0.421 261 F N 1.855 121.778 119.950 -0.044 0.000 2.873 261 F HA 0.211 4.737 4.527 -0.000 0.000 0.289 261 F C 1.128 176.917 175.800 -0.018 0.000 1.206 261 F CA -0.468 57.520 58.000 -0.019 0.000 1.401 261 F CB -1.094 37.917 39.000 0.017 0.000 0.996 261 F HN -0.094 nan 8.300 nan 0.000 0.511 262 K N 0.000 120.433 120.400 0.055 0.000 2.780 262 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 262 K CA 0.000 56.307 56.287 0.034 0.000 0.838 262 K CB 0.000 32.510 32.500 0.017 0.000 1.064 262 K HN 0.000 nan 8.250 nan 0.000 0.543