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 2qba_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 E N 3.474 123.648 120.200 -0.043 0.000 2.246 2 E HA 0.683 5.033 4.350 -0.000 0.000 0.266 2 E C -2.029 174.520 176.600 -0.086 0.000 0.880 2 E CA -0.416 55.946 56.400 -0.063 0.000 0.762 2 E CB 1.468 31.145 29.700 -0.040 0.000 1.180 2 E HN 0.692 nan 8.360 nan 0.000 0.416 3 L N 3.981 125.130 121.223 -0.124 0.000 2.309 3 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 3 L C -0.329 176.488 176.870 -0.089 0.000 1.036 3 L CA -1.024 53.735 54.840 -0.134 0.000 0.806 3 L CB 1.597 43.522 42.059 -0.224 0.000 1.220 3 L HN 0.389 nan 8.230 nan 0.000 0.429 4 V N 4.991 124.865 119.914 -0.067 0.000 2.427 4 V HA 0.096 4.215 4.120 -0.000 0.000 0.268 4 V C 1.392 177.459 176.094 -0.044 0.000 1.046 4 V CA -0.300 61.972 62.300 -0.047 0.000 0.970 4 V CB 1.228 33.031 31.823 -0.033 0.000 1.001 4 V HN 0.579 nan 8.190 nan 0.000 0.476 5 L N 5.215 126.415 121.223 -0.039 0.000 2.869 5 L HA 0.015 4.355 4.340 -0.000 0.000 0.259 5 L C 1.689 178.546 176.870 -0.022 0.000 1.162 5 L CA 0.657 55.478 54.840 -0.032 0.000 0.975 5 L CB -1.011 41.031 42.059 -0.029 0.000 1.217 5 L HN 0.893 nan 8.230 nan 0.000 0.418 6 K N 0.476 120.863 120.400 -0.021 0.000 1.779 6 K HA -0.375 3.945 4.320 -0.000 0.000 0.128 6 K C 1.099 177.689 176.600 -0.016 0.000 1.288 6 K CA 2.337 58.615 56.287 -0.015 0.000 0.398 6 K CB -1.116 31.380 32.500 -0.007 0.000 0.609 6 K HN 0.522 nan 8.250 nan 0.000 0.874 7 D N 0.446 120.836 120.400 -0.017 0.000 2.321 7 D HA -0.272 4.368 4.640 -0.000 0.000 0.194 7 D C 1.696 177.984 176.300 -0.020 0.000 1.013 7 D CA 2.570 56.558 54.000 -0.020 0.000 0.863 7 D CB -1.129 39.655 40.800 -0.027 0.000 1.011 7 D HN 0.643 nan 8.370 nan 0.000 0.457 8 A N -0.054 122.753 122.820 -0.021 0.000 2.032 8 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 8 A C 1.183 178.756 177.584 -0.019 0.000 1.165 8 A CA 1.998 54.023 52.037 -0.020 0.000 0.645 8 A CB -0.961 18.027 19.000 -0.020 0.000 0.807 8 A HN 0.415 nan 8.150 nan 0.000 0.453 9 Q N -1.412 118.376 119.800 -0.020 0.000 2.453 9 Q HA -0.133 4.207 4.340 -0.000 0.000 0.350 9 Q C 0.345 176.332 176.000 -0.021 0.000 1.447 9 Q CA 0.815 56.606 55.803 -0.020 0.000 0.968 9 Q CB -1.587 27.140 28.738 -0.017 0.000 1.175 9 Q HN 0.471 nan 8.270 nan 0.000 0.354 10 S N -0.702 114.984 115.700 -0.023 0.000 2.780 10 S HA 0.618 5.088 4.470 -0.000 0.000 0.248 10 S C 0.121 174.704 174.600 -0.028 0.000 1.036 10 S CA 0.052 58.238 58.200 -0.023 0.000 1.061 10 S CB 1.036 64.223 63.200 -0.021 0.000 1.037 10 S HN 1.131 nan 8.310 nan 0.000 0.584 11 A N 1.042 123.841 122.820 -0.035 0.000 3.277 11 A HA -0.104 4.216 4.320 -0.000 0.000 0.654 11 A C 0.361 177.913 177.584 -0.054 0.000 0.495 11 A CA 0.247 52.258 52.037 -0.044 0.000 0.233 11 A CB -1.038 17.941 19.000 -0.037 0.000 3.774 11 A HN 0.301 nan 8.150 nan 0.000 0.535 12 L N -0.423 120.756 121.223 -0.073 0.000 2.641 12 L HA 0.246 4.586 4.340 -0.000 0.000 0.207 12 L C 1.152 177.976 176.870 -0.076 0.000 1.049 12 L CA 2.167 56.955 54.840 -0.087 0.000 0.866 12 L CB -1.371 40.603 42.059 -0.143 0.000 1.264 12 L HN 1.601 nan 8.230 nan 0.000 0.483 13 T N 1.288 115.793 114.554 -0.081 0.000 2.340 13 T HA -0.041 4.309 4.350 -0.000 0.000 0.534 13 T C -0.259 174.410 174.700 -0.052 0.000 0.845 13 T CA 0.595 62.662 62.100 -0.054 0.000 2.838 13 T CB -1.670 67.179 68.868 -0.031 0.000 1.755 13 T HN 0.298 nan 8.240 nan 0.000 0.500 14 V N -0.840 119.038 119.914 -0.059 0.000 3.158 14 V HA 0.975 5.095 4.120 -0.000 0.000 0.311 14 V C 0.645 176.782 176.094 0.071 0.000 1.181 14 V CA -0.557 61.740 62.300 -0.005 0.000 1.054 14 V CB 2.123 33.886 31.823 -0.100 0.000 1.085 14 V HN 0.963 nan 8.190 nan 0.000 0.446 15 S N -0.213 115.575 115.700 0.146 0.000 2.525 15 S HA 0.084 4.554 4.470 -0.000 0.000 0.285 15 S C 0.768 175.465 174.600 0.161 0.000 1.283 15 S CA 0.662 58.939 58.200 0.128 0.000 1.072 15 S CB 0.265 63.532 63.200 0.110 0.000 0.867 15 S HN 1.044 nan 8.310 nan 0.000 0.492 16 E N 2.857 123.117 120.200 0.100 0.000 2.511 16 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 16 E C 0.861 177.508 176.600 0.078 0.000 1.066 16 E CA 0.741 57.199 56.400 0.096 0.000 0.871 16 E CB 0.028 29.763 29.700 0.059 0.000 0.863 16 E HN 0.832 nan 8.360 nan 0.000 0.520 17 T N -1.314 113.276 114.554 0.061 0.000 3.040 17 T HA -0.070 4.280 4.350 -0.000 0.000 0.252 17 T C 1.752 176.443 174.700 -0.015 0.000 1.064 17 T CA 1.141 63.254 62.100 0.022 0.000 1.110 17 T CB 0.234 69.109 68.868 0.011 0.000 0.921 17 T HN 0.248 nan 8.240 nan 0.000 0.480 18 T N -1.310 113.233 114.554 -0.018 0.000 3.069 18 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 18 T C 0.535 174.972 174.700 -0.439 0.000 1.053 18 T CA -0.162 61.822 62.100 -0.195 0.000 0.964 18 T CB -0.273 68.485 68.868 -0.183 0.000 1.005 18 T HN 0.238 nan 8.240 nan 0.000 0.532 19 F N -0.328 119.619 119.950 -0.005 0.000 3.022 19 F HA 0.508 5.035 4.527 -0.000 0.000 0.351 19 F C 1.699 177.501 175.800 0.002 0.000 1.170 19 F CA -0.555 57.443 58.000 -0.003 0.000 1.066 19 F CB 0.895 39.891 39.000 -0.007 0.000 1.297 19 F HN 0.274 nan 8.300 nan 0.000 0.519 20 G N -0.478 108.402 108.800 0.133 0.000 2.695 20 G HA2 0.090 4.050 3.960 -0.000 0.000 0.205 20 G HA3 0.090 4.050 3.960 -0.000 0.000 0.205 20 G C 0.437 175.372 174.900 0.059 0.000 1.068 20 G CA -0.326 44.829 45.100 0.092 0.000 0.842 20 G HN 0.023 nan 8.290 nan 0.000 0.628 21 R N 2.022 122.544 120.500 0.038 0.000 2.538 21 R HA 0.046 4.386 4.340 -0.000 0.000 0.273 21 R C -0.275 176.060 176.300 0.057 0.000 0.967 21 R CA 0.451 56.569 56.100 0.029 0.000 1.101 21 R CB 0.008 30.308 30.300 -0.000 0.000 0.908 21 R HN 0.351 nan 8.270 nan 0.000 0.411 22 D N 3.163 123.600 120.400 0.062 0.000 2.384 22 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 22 D C -0.176 176.221 176.300 0.162 0.000 1.251 22 D CA -0.388 53.671 54.000 0.099 0.000 0.961 22 D CB 0.169 41.014 40.800 0.076 0.000 1.116 22 D HN 0.328 nan 8.370 nan 0.000 0.484 23 F N 0.177 120.124 119.950 -0.005 0.000 2.450 23 F HA 0.199 4.726 4.527 -0.000 0.000 0.339 23 F C 0.754 176.552 175.800 -0.003 0.000 1.146 23 F CA -0.453 57.544 58.000 -0.005 0.000 1.267 23 F CB 0.348 39.348 39.000 -0.000 0.000 1.178 23 F HN 0.449 nan 8.300 nan 0.000 0.585 24 N N 3.070 121.430 118.700 -0.567 0.000 2.646 24 N HA 0.033 4.773 4.740 -0.000 0.000 0.296 24 N C 0.894 176.028 175.510 -0.625 0.000 1.886 24 N CA -0.020 52.780 53.050 -0.416 0.000 0.855 24 N CB 0.099 38.447 38.487 -0.232 0.000 1.336 24 N HN 0.844 nan 8.380 nan 0.000 0.496 25 E N 0.817 120.485 120.200 -0.888 0.000 2.172 25 E HA -0.340 4.010 4.350 -0.000 0.000 0.213 25 E C 1.665 178.122 176.600 -0.239 0.000 1.051 25 E CA 2.130 58.177 56.400 -0.589 0.000 0.860 25 E CB 0.034 29.646 29.700 -0.146 0.000 0.755 25 E HN 0.625 nan 8.360 nan 0.000 0.462 26 A N 0.594 123.312 122.820 -0.171 0.000 1.865 26 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 26 A C 2.106 179.671 177.584 -0.032 0.000 1.191 26 A CA 1.664 53.653 52.037 -0.080 0.000 0.623 26 A CB -0.794 18.165 19.000 -0.069 0.000 0.826 26 A HN 0.385 nan 8.150 nan 0.000 0.444 27 L N 0.512 121.682 121.223 -0.088 0.000 1.937 27 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 27 L C 2.611 179.459 176.870 -0.038 0.000 1.077 27 L CA 2.760 57.565 54.840 -0.057 0.000 0.758 27 L CB -0.909 41.097 42.059 -0.088 0.000 0.888 27 L HN 0.483 nan 8.230 nan 0.000 0.433 28 V N -1.776 118.076 119.914 -0.104 0.000 2.311 28 V HA -0.427 3.693 4.120 -0.000 0.000 0.256 28 V C 2.498 178.597 176.094 0.009 0.000 1.077 28 V CA 2.573 64.837 62.300 -0.060 0.000 1.067 28 V CB -1.801 29.956 31.823 -0.111 0.000 0.659 28 V HN 0.829 nan 8.190 nan 0.000 0.451 29 H N 0.609 119.644 119.070 -0.058 0.000 2.321 29 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 29 H C 2.352 177.686 175.328 0.011 0.000 1.087 29 H CA 2.337 58.379 56.048 -0.010 0.000 1.319 29 H CB -0.278 29.473 29.762 -0.018 0.000 1.379 29 H HN 0.583 nan 8.280 nan 0.000 0.501 30 Q N 0.151 119.999 119.800 0.079 0.000 2.500 30 Q HA -0.064 4.276 4.340 -0.000 0.000 0.213 30 Q C 1.263 177.267 176.000 0.007 0.000 0.974 30 Q CA 1.011 56.836 55.803 0.038 0.000 0.918 30 Q CB 0.302 29.080 28.738 0.068 0.000 0.980 30 Q HN 0.477 nan 8.270 nan 0.000 0.505 31 V N -0.744 119.176 119.914 0.010 0.000 3.048 31 V HA -0.101 4.019 4.120 -0.000 0.000 0.241 31 V C 2.132 178.270 176.094 0.074 0.000 1.129 31 V CA 1.018 63.357 62.300 0.066 0.000 1.128 31 V CB 0.524 32.405 31.823 0.096 0.000 0.849 31 V HN 0.372 nan 8.190 nan 0.000 0.475 32 V N -1.495 118.421 119.914 0.004 0.000 2.358 32 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 32 V C 2.176 178.270 176.094 0.000 0.000 1.047 32 V CA 1.943 64.248 62.300 0.009 0.000 1.035 32 V CB -0.971 30.831 31.823 -0.035 0.000 0.658 32 V HN 0.272 nan 8.190 nan 0.000 0.452 33 V N 1.194 121.024 119.914 -0.139 0.000 2.515 33 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 33 V C 3.103 179.184 176.094 -0.022 0.000 1.058 33 V CA 1.991 64.217 62.300 -0.124 0.000 1.064 33 V CB -1.247 30.431 31.823 -0.243 0.000 0.675 33 V HN 0.659 nan 8.190 nan 0.000 0.461 34 A N -1.166 121.655 122.820 0.003 0.000 1.969 34 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 34 A C 2.125 179.732 177.584 0.038 0.000 1.169 34 A CA 1.747 53.798 52.037 0.023 0.000 0.635 34 A CB -0.655 18.366 19.000 0.034 0.000 0.810 34 A HN 0.606 nan 8.150 nan 0.000 0.445 35 Y N 0.128 120.416 120.300 -0.020 0.000 2.457 35 Y HA 0.135 4.685 4.550 -0.000 0.000 0.292 35 Y C 2.550 178.440 175.900 -0.016 0.000 1.125 35 Y CA 0.435 58.530 58.100 -0.009 0.000 1.254 35 Y CB -0.230 38.240 38.460 0.017 0.000 1.012 35 Y HN 0.330 nan 8.280 nan 0.000 0.555 36 A N 0.740 123.635 122.820 0.125 0.000 1.883 36 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 36 A C 1.870 179.444 177.584 -0.016 0.000 1.186 36 A CA 1.252 53.325 52.037 0.061 0.000 0.624 36 A CB -1.399 17.616 19.000 0.024 0.000 0.822 36 A HN 0.428 nan 8.150 nan 0.000 0.444 37 A N -2.845 119.957 122.820 -0.030 0.000 2.267 37 A HA 0.462 4.782 4.320 -0.000 0.000 0.276 37 A C 2.036 179.553 177.584 -0.111 0.000 1.336 37 A CA 0.589 52.594 52.037 -0.053 0.000 0.815 37 A CB -0.996 18.010 19.000 0.010 0.000 1.256 37 A HN 2.053 nan 8.150 nan 0.000 0.512 38 G N -1.797 106.947 108.800 -0.094 0.000 2.855 38 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.231 38 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.231 38 G C 1.489 176.299 174.900 -0.150 0.000 1.242 38 G CA 1.731 46.749 45.100 -0.137 0.000 0.789 38 G HN 2.010 nan 8.290 nan 0.000 0.517 39 A N 0.503 123.220 122.820 -0.172 0.000 2.167 39 A HA 0.376 4.696 4.320 -0.000 0.000 0.214 39 A C 1.516 179.034 177.584 -0.110 0.000 1.151 39 A CA 1.055 53.015 52.037 -0.128 0.000 0.735 39 A CB -0.101 18.843 19.000 -0.094 0.000 0.802 39 A HN 0.378 nan 8.150 nan 0.000 0.467 40 R N 1.045 121.456 120.500 -0.148 0.000 2.449 40 R HA 0.101 4.441 4.340 -0.000 0.000 0.296 40 R C -0.035 176.161 176.300 -0.174 0.000 1.047 40 R CA 0.201 56.163 56.100 -0.229 0.000 1.018 40 R CB 0.199 30.221 30.300 -0.464 0.000 0.962 40 R HN 0.664 nan 8.270 nan 0.000 0.428 41 Q N 1.690 121.406 119.800 -0.140 0.000 2.256 41 Q HA 0.355 4.695 4.340 -0.000 0.000 0.257 41 Q C 0.593 176.567 176.000 -0.043 0.000 0.936 41 Q CA -0.413 55.349 55.803 -0.068 0.000 0.903 41 Q CB 1.489 30.201 28.738 -0.044 0.000 1.263 41 Q HN 0.739 nan 8.270 nan 0.000 0.440 42 G N 1.450 110.261 108.800 0.017 0.000 2.620 42 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.180 42 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.180 42 G C -0.108 174.816 174.900 0.040 0.000 1.545 42 G CA 0.726 45.866 45.100 0.067 0.000 0.866 42 G HN 1.340 nan 8.290 nan 0.000 0.432 43 T N -1.391 113.181 114.554 0.031 0.000 2.781 43 T HA -0.152 4.198 4.350 -0.000 0.000 0.476 43 T C -0.270 174.446 174.700 0.027 0.000 0.785 43 T CA 0.688 62.801 62.100 0.022 0.000 2.497 43 T CB -1.347 67.528 68.868 0.011 0.000 1.663 43 T HN 0.621 nan 8.240 nan 0.000 0.547 44 R N 2.018 122.536 120.500 0.031 0.000 2.476 44 R HA 0.797 5.137 4.340 -0.000 0.000 0.305 44 R C 1.103 177.419 176.300 0.026 0.000 0.965 44 R CA -0.094 56.026 56.100 0.033 0.000 0.867 44 R CB 1.695 32.022 30.300 0.044 0.000 1.176 44 R HN 0.748 nan 8.270 nan 0.000 0.447 45 A N 2.633 125.467 122.820 0.023 0.000 3.289 45 A HA 0.052 4.372 4.320 -0.000 0.000 0.157 45 A C -0.418 177.179 177.584 0.022 0.000 1.293 45 A CA 0.609 52.657 52.037 0.019 0.000 0.896 45 A CB -0.226 18.784 19.000 0.017 0.000 0.998 45 A HN 0.647 nan 8.150 nan 0.000 0.519 46 Q N -1.609 118.204 119.800 0.022 0.000 3.209 46 Q HA -0.100 4.240 4.340 -0.000 0.000 0.030 46 Q C -1.163 174.847 176.000 0.015 0.000 1.696 46 Q CA 1.034 56.851 55.803 0.023 0.000 0.251 46 Q CB -0.874 27.886 28.738 0.036 0.000 0.583 46 Q HN 0.705 nan 8.270 nan 0.000 0.322 47 K N 1.486 121.890 120.400 0.008 0.000 2.545 47 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 47 K C 0.366 176.957 176.600 -0.015 0.000 0.948 47 K CA -0.125 56.161 56.287 -0.002 0.000 0.827 47 K CB 1.735 34.232 32.500 -0.004 0.000 1.128 47 K HN 0.761 nan 8.250 nan 0.000 0.429 48 T N -0.470 114.071 114.554 -0.021 0.000 2.616 48 T HA -0.039 4.311 4.350 -0.000 0.000 0.327 48 T C 1.133 175.799 174.700 -0.056 0.000 1.049 48 T CA -0.070 62.003 62.100 -0.045 0.000 1.022 48 T CB 0.472 69.314 68.868 -0.043 0.000 1.009 48 T HN 0.771 nan 8.240 nan 0.000 0.535 49 R N 0.265 120.717 120.500 -0.080 0.000 2.343 49 R HA 0.317 4.657 4.340 -0.000 0.000 0.202 49 R C 1.398 177.651 176.300 -0.079 0.000 1.023 49 R CA 0.594 56.641 56.100 -0.088 0.000 1.084 49 R CB -0.586 29.643 30.300 -0.119 0.000 0.956 49 R HN 0.603 nan 8.270 nan 0.000 0.478 50 A N 0.960 123.745 122.820 -0.060 0.000 1.997 50 A HA 0.093 4.413 4.320 -0.000 0.000 0.198 50 A C 1.667 179.229 177.584 -0.037 0.000 1.449 50 A CA -0.275 51.733 52.037 -0.050 0.000 0.908 50 A CB 0.257 19.231 19.000 -0.042 0.000 0.984 50 A HN 0.241 nan 8.150 nan 0.000 0.487 51 E N 0.900 121.082 120.200 -0.029 0.000 2.118 51 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 51 E C 0.521 177.109 176.600 -0.020 0.000 0.992 51 E CA 0.746 57.134 56.400 -0.020 0.000 0.804 51 E CB -0.844 28.848 29.700 -0.014 0.000 0.741 51 E HN 0.324 nan 8.360 nan 0.000 0.458 52 V N 3.148 123.047 119.914 -0.025 0.000 2.752 52 V HA -0.108 4.012 4.120 -0.000 0.000 0.306 52 V C 1.042 177.123 176.094 -0.022 0.000 1.099 52 V CA 1.192 63.478 62.300 -0.023 0.000 1.240 52 V CB 0.172 31.977 31.823 -0.030 0.000 0.887 52 V HN 0.292 nan 8.190 nan 0.000 0.499 53 T N 2.160 116.705 114.554 -0.015 0.000 4.313 53 T HA 0.484 4.834 4.350 -0.000 0.000 0.272 53 T C 0.386 175.077 174.700 -0.016 0.000 1.298 53 T CA 0.092 62.184 62.100 -0.014 0.000 1.124 53 T CB -0.269 68.594 68.868 -0.008 0.000 1.352 53 T HN 0.970 nan 8.240 nan 0.000 1.013 54 G N 0.230 109.015 108.800 -0.024 0.000 2.714 54 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 54 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 54 G C -0.958 173.922 174.900 -0.034 0.000 1.308 54 G CA -0.928 44.154 45.100 -0.029 0.000 0.964 54 G HN 0.453 nan 8.290 nan 0.000 0.484 55 S N -1.504 114.174 115.700 -0.036 0.000 2.610 55 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 55 S C 1.587 176.155 174.600 -0.053 0.000 1.274 55 S CA 0.267 58.445 58.200 -0.036 0.000 1.023 55 S CB 1.108 64.292 63.200 -0.026 0.000 0.962 55 S HN 1.066 nan 8.310 nan 0.000 0.523 56 G N 2.502 111.276 108.800 -0.044 0.000 2.598 56 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.215 56 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.215 56 G C 0.573 175.440 174.900 -0.055 0.000 1.131 56 G CA 0.077 45.146 45.100 -0.051 0.000 0.785 56 G HN 0.733 nan 8.290 nan 0.000 0.539 57 K N 0.415 120.789 120.400 -0.043 0.000 2.494 57 K HA 0.128 4.448 4.320 -0.000 0.000 0.273 57 K C -0.588 175.958 176.600 -0.090 0.000 0.970 57 K CA 0.299 56.566 56.287 -0.034 0.000 0.963 57 K CB 0.247 32.737 32.500 -0.017 0.000 0.913 57 K HN -0.058 nan 8.250 nan 0.000 0.502 58 K N 4.396 124.743 120.400 -0.090 0.000 2.483 58 K HA 0.291 4.611 4.320 -0.000 0.000 0.256 58 K C -2.610 173.845 176.600 -0.242 0.000 0.961 58 K CA -1.888 54.232 56.287 -0.279 0.000 0.873 58 K CB 1.613 33.850 32.500 -0.438 0.000 1.107 58 K HN 0.330 nan 8.250 nan 0.000 0.432 59 P HA -0.052 nan 4.420 nan 0.000 0.257 59 P C -0.707 176.551 177.300 -0.070 0.000 1.269 59 P CA 0.201 63.260 63.100 -0.068 0.000 1.122 59 P CB 0.040 31.730 31.700 -0.016 0.000 1.285 60 W N 1.957 123.270 121.300 0.022 0.000 2.093 60 W HA 0.378 5.038 4.660 -0.000 0.000 0.626 60 W C 0.922 177.456 176.519 0.025 0.000 1.436 60 W CA -0.833 56.523 57.345 0.018 0.000 1.314 60 W CB 0.610 30.072 29.460 0.002 0.000 3.308 60 W HN -0.033 nan 8.180 nan 0.000 0.758 61 R N 0.398 121.146 120.500 0.414 0.000 3.437 61 R HA -0.190 4.150 4.340 -0.000 0.000 0.471 61 R C 1.004 177.351 176.300 0.079 0.000 0.961 61 R CA 0.895 57.080 56.100 0.141 0.000 1.099 61 R CB -2.281 28.107 30.300 0.146 0.000 1.847 61 R HN 0.746 nan 8.270 nan 0.000 0.491 62 Q N 1.056 120.875 119.800 0.032 0.000 2.440 62 Q HA -0.276 4.064 4.340 -0.000 0.000 0.228 62 Q C -0.425 175.579 176.000 0.007 0.000 1.100 62 Q CA 2.744 58.482 55.803 -0.109 0.000 0.991 62 Q CB -0.087 28.164 28.738 -0.811 0.000 1.027 62 Q HN 0.477 nan 8.270 nan 0.000 0.528 63 K N -0.833 119.519 120.400 -0.080 0.000 2.156 63 K HA 0.430 4.750 4.320 -0.000 0.000 0.271 63 K C 0.295 176.889 176.600 -0.010 0.000 0.995 63 K CA 0.208 56.477 56.287 -0.030 0.000 0.890 63 K CB 1.642 34.109 32.500 -0.056 0.000 1.073 63 K HN 0.620 nan 8.250 nan 0.000 0.454 64 G N 1.499 110.306 108.800 0.013 0.000 2.561 64 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.203 64 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.203 64 G C 0.334 175.254 174.900 0.033 0.000 1.101 64 G CA -0.037 45.072 45.100 0.016 0.000 0.711 64 G HN 0.603 nan 8.290 nan 0.000 0.511 65 T N 1.095 115.681 114.554 0.055 0.000 2.910 65 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 65 T C 1.799 176.538 174.700 0.065 0.000 1.015 65 T CA 0.914 63.053 62.100 0.066 0.000 1.094 65 T CB 1.096 70.022 68.868 0.097 0.000 0.968 65 T HN 1.092 nan 8.240 nan 0.000 0.521 66 G N 3.638 112.469 108.800 0.052 0.000 2.422 66 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.218 66 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.218 66 G C 0.763 175.694 174.900 0.053 0.000 1.140 66 G CA 0.487 45.613 45.100 0.044 0.000 0.775 66 G HN 0.934 nan 8.290 nan 0.000 0.545 67 R N 0.235 120.773 120.500 0.064 0.000 2.863 67 R HA 0.539 4.879 4.340 -0.000 0.000 0.273 67 R C 0.480 176.842 176.300 0.103 0.000 1.057 67 R CA 0.083 56.224 56.100 0.068 0.000 1.191 67 R CB 0.336 30.681 30.300 0.074 0.000 1.104 67 R HN 0.069 nan 8.270 nan 0.000 0.519 68 A N 1.424 124.306 122.820 0.103 0.000 2.310 68 A HA 0.195 4.515 4.320 -0.000 0.000 0.260 68 A C 0.873 178.582 177.584 0.209 0.000 1.112 68 A CA -0.483 51.636 52.037 0.137 0.000 0.804 68 A CB 0.205 19.275 19.000 0.118 0.000 1.081 68 A HN 0.857 nan 8.150 nan 0.000 0.499 69 R N 0.821 121.452 120.500 0.218 0.000 2.335 69 R HA -0.239 4.101 4.340 -0.000 0.000 0.219 69 R C 0.937 177.331 176.300 0.156 0.000 1.088 69 R CA 2.157 58.423 56.100 0.276 0.000 0.828 69 R CB -2.180 28.241 30.300 0.201 0.000 0.902 69 R HN 1.912 nan 8.270 nan 0.000 0.409 70 S N -2.493 113.224 115.700 0.027 0.000 3.232 70 S HA -0.059 4.411 4.470 -0.000 0.000 0.706 70 S C 0.440 174.495 174.600 -0.910 0.000 0.765 70 S CA 0.578 58.628 58.200 -0.251 0.000 1.402 70 S CB -1.236 62.051 63.200 0.145 0.000 1.062 70 S HN 0.816 nan 8.310 nan 0.000 0.744 71 G N 0.944 109.202 108.800 -0.903 0.000 3.342 71 G HA2 0.528 4.488 3.960 -0.000 0.000 0.252 71 G HA3 0.528 4.488 3.960 -0.000 0.000 0.252 71 G C 0.011 174.475 174.900 -0.725 0.000 1.011 71 G CA 0.520 45.038 45.100 -0.970 0.000 0.869 71 G HN 1.983 nan 8.290 nan 0.000 0.514 72 S N -0.548 114.688 115.700 -0.774 0.000 2.570 72 S HA 0.221 4.691 4.470 -0.000 0.000 0.286 72 S C -0.384 173.770 174.600 -0.744 0.000 1.143 72 S CA -0.635 57.205 58.200 -0.599 0.000 0.921 72 S CB 0.975 63.915 63.200 -0.433 0.000 1.108 72 S HN 0.267 nan 8.310 nan 0.000 0.456 73 I N 4.201 124.498 120.570 -0.455 0.000 3.609 73 I HA 0.257 4.427 4.170 -0.000 0.000 0.305 73 I C 0.683 176.673 176.117 -0.210 0.000 1.239 73 I CA 0.552 61.670 61.300 -0.303 0.000 1.191 73 I CB -0.518 37.434 38.000 -0.080 0.000 1.020 73 I HN 0.623 nan 8.210 nan 0.000 0.471 74 K N -0.483 119.730 120.400 -0.312 0.000 2.517 74 K HA 0.216 4.536 4.320 -0.000 0.000 0.210 74 K C 0.490 176.970 176.600 -0.200 0.000 1.166 74 K CA -0.143 56.036 56.287 -0.180 0.000 1.030 74 K CB 0.766 33.173 32.500 -0.154 0.000 0.974 74 K HN 0.112 nan 8.250 nan 0.000 0.585 75 S N 3.451 118.921 115.700 -0.384 0.000 2.626 75 S HA -0.011 4.459 4.470 -0.000 0.000 0.303 75 S C -1.870 172.705 174.600 -0.041 0.000 1.256 75 S CA -0.626 57.385 58.200 -0.314 0.000 1.069 75 S CB 0.493 63.291 63.200 -0.670 0.000 0.807 75 S HN 0.050 nan 8.310 nan 0.000 0.500 76 P HA -0.156 nan 4.420 nan 0.000 0.219 76 P C 0.907 178.255 177.300 0.080 0.000 1.144 76 P CA 1.120 64.215 63.100 -0.008 0.000 0.806 76 P CB 0.006 31.662 31.700 -0.073 0.000 0.771 77 I N -3.504 117.170 120.570 0.173 0.000 2.233 77 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 77 I C 1.827 178.124 176.117 0.300 0.000 1.093 77 I CA 0.507 61.955 61.300 0.246 0.000 1.380 77 I CB -0.649 37.567 38.000 0.361 0.000 1.067 77 I HN -0.010 nan 8.210 nan 0.000 0.413 78 W N 2.002 123.270 121.300 -0.053 0.000 2.131 78 W HA -0.066 4.594 4.660 -0.000 0.000 0.357 78 W C 1.848 178.343 176.519 -0.041 0.000 1.312 78 W CA -0.332 56.983 57.345 -0.050 0.000 1.334 78 W CB 0.288 29.711 29.460 -0.062 0.000 1.238 78 W HN 0.143 nan 8.180 nan 0.000 0.626 79 R N 0.820 121.388 120.500 0.112 0.000 0.636 79 R HA -0.083 4.257 4.340 -0.000 0.000 0.050 79 R C 0.777 177.122 176.300 0.075 0.000 0.437 79 R CA 1.003 57.131 56.100 0.047 0.000 2.156 79 R CB -0.884 29.415 30.300 -0.002 0.000 0.476 79 R HN 0.499 nan 8.270 nan 0.000 0.806 80 S N -0.321 115.412 115.700 0.055 0.000 2.599 80 S HA 0.255 4.725 4.470 -0.000 0.000 0.303 80 S C 0.263 174.892 174.600 0.049 0.000 1.267 80 S CA -0.048 58.178 58.200 0.043 0.000 1.055 80 S CB 0.124 63.344 63.200 0.032 0.000 0.790 80 S HN 0.988 nan 8.310 nan 0.000 0.500 81 G N 1.782 110.599 108.800 0.028 0.000 3.137 81 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 81 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 81 G C 0.177 175.085 174.900 0.013 0.000 0.988 81 G CA -0.289 44.819 45.100 0.014 0.000 0.789 81 G HN 2.067 nan 8.290 nan 0.000 0.544 82 G N -0.594 108.202 108.800 -0.006 0.000 2.401 82 G HA2 0.626 4.586 3.960 -0.000 0.000 0.068 82 G HA3 0.626 4.586 3.960 -0.000 0.000 0.068 82 G C 0.263 175.141 174.900 -0.037 0.000 0.911 82 G CA 1.150 46.239 45.100 -0.020 0.000 1.242 82 G HN 2.387 nan 8.290 nan 0.000 0.504 83 V N 1.333 121.230 119.914 -0.028 0.000 4.660 83 V HA -0.233 3.887 4.120 -0.000 0.000 0.398 83 V C 1.728 177.763 176.094 -0.098 0.000 0.675 83 V CA 1.435 63.718 62.300 -0.029 0.000 1.614 83 V CB -2.256 29.564 31.823 -0.004 0.000 1.958 83 V HN 1.236 nan 8.190 nan 0.000 0.477 84 T N 2.650 117.101 114.554 -0.171 0.000 2.624 84 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 84 T C 0.452 174.751 174.700 -0.667 0.000 1.041 84 T CA 2.606 64.423 62.100 -0.471 0.000 1.159 84 T CB -0.176 68.327 68.868 -0.609 0.000 0.863 84 T HN 0.558 nan 8.240 nan 0.000 0.434 85 F N 1.034 120.985 119.950 0.002 0.000 2.453 85 F HA 0.612 5.139 4.527 0.000 0.000 0.358 85 F C 0.312 176.112 175.800 -0.000 0.000 1.129 85 F CA -1.576 56.423 58.000 -0.001 0.000 1.200 85 F CB 0.185 39.184 39.000 -0.001 0.000 1.431 85 F HN 0.015 nan 8.300 nan 0.000 0.503 86 A N 2.263 125.139 122.820 0.093 0.000 2.618 86 A HA 0.483 4.803 4.320 -0.000 0.000 0.293 86 A C 0.990 178.619 177.584 0.075 0.000 1.413 86 A CA 0.080 52.156 52.037 0.065 0.000 1.074 86 A CB -0.922 18.093 19.000 0.025 0.000 1.087 86 A HN 0.779 nan 8.150 nan 0.000 0.553 87 A N 3.982 126.850 122.820 0.080 0.000 2.577 87 A HA 0.433 4.753 4.320 -0.000 0.000 0.233 87 A C 0.810 178.420 177.584 0.043 0.000 1.076 87 A CA 0.428 52.501 52.037 0.060 0.000 0.767 87 A CB 0.180 19.212 19.000 0.055 0.000 1.017 87 A HN 0.831 nan 8.150 nan 0.000 0.511 88 R N 0.291 120.811 120.500 0.033 0.000 2.774 88 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 88 R C -3.078 173.238 176.300 0.027 0.000 1.000 88 R CA -2.148 53.968 56.100 0.026 0.000 0.906 88 R CB 0.894 31.206 30.300 0.020 0.000 1.227 88 R HN 0.402 nan 8.270 nan 0.000 0.468 89 P HA -0.072 nan 4.420 nan 0.000 0.257 89 P C -0.727 176.593 177.300 0.032 0.000 1.162 89 P CA 0.798 63.920 63.100 0.038 0.000 0.762 89 P CB 0.406 32.122 31.700 0.027 0.000 0.753 90 Q N 1.810 121.646 119.800 0.060 0.000 2.486 90 Q HA 0.565 4.905 4.340 -0.000 0.000 0.274 90 Q C -0.678 175.366 176.000 0.074 0.000 1.076 90 Q CA -0.700 55.106 55.803 0.005 0.000 0.872 90 Q CB 1.226 29.877 28.738 -0.146 0.000 1.383 90 Q HN 0.245 nan 8.270 nan 0.000 0.478 91 D N -0.864 119.539 120.400 0.005 0.000 2.378 91 D HA 0.248 4.888 4.640 -0.000 0.000 0.265 91 D C -0.576 175.751 176.300 0.044 0.000 1.229 91 D CA -0.261 53.783 54.000 0.074 0.000 0.914 91 D CB 0.306 41.115 40.800 0.016 0.000 1.140 91 D HN 0.495 nan 8.370 nan 0.000 0.516 92 H N 0.508 119.560 119.070 -0.030 0.000 2.567 92 H HA 0.143 4.699 4.556 -0.000 0.000 0.276 92 H C 0.490 175.794 175.328 -0.041 0.000 1.016 92 H CA 0.223 56.252 56.048 -0.031 0.000 1.186 92 H CB -0.143 29.602 29.762 -0.029 0.000 1.351 92 H HN 0.153 nan 8.280 nan 0.000 0.605 93 S N 1.988 117.730 115.700 0.069 0.000 2.811 93 S HA -0.065 4.405 4.470 -0.000 0.000 0.325 93 S C 0.659 175.253 174.600 -0.009 0.000 1.224 93 S CA 0.185 58.387 58.200 0.003 0.000 1.125 93 S CB 0.062 63.251 63.200 -0.019 0.000 0.867 93 S HN 0.468 nan 8.310 nan 0.000 0.512 94 Q N 2.006 121.796 119.800 -0.016 0.000 2.222 94 Q HA 0.293 4.633 4.340 -0.000 0.000 0.211 94 Q C 1.268 177.251 176.000 -0.030 0.000 1.013 94 Q CA -0.811 54.982 55.803 -0.016 0.000 0.993 94 Q CB 0.548 29.282 28.738 -0.007 0.000 1.151 94 Q HN 0.382 nan 8.270 nan 0.000 0.544 95 K N -0.123 120.264 120.400 -0.022 0.000 2.079 95 K HA 0.084 4.404 4.320 -0.000 0.000 0.214 95 K C -0.376 176.206 176.600 -0.029 0.000 1.024 95 K CA 0.647 56.918 56.287 -0.027 0.000 0.948 95 K CB -0.104 32.386 32.500 -0.017 0.000 0.830 95 K HN 0.476 nan 8.250 nan 0.000 0.452 96 V N 3.141 123.050 119.914 -0.008 0.000 3.699 96 V HA -0.198 3.922 4.120 -0.000 0.000 0.464 96 V C -0.571 175.528 176.094 0.009 0.000 0.681 96 V CA -0.075 62.231 62.300 0.010 0.000 1.940 96 V CB -1.303 30.529 31.823 0.015 0.000 2.368 96 V HN 0.518 nan 8.190 nan 0.000 0.496 97 N N 5.390 124.104 118.700 0.024 0.000 2.374 97 N HA 0.063 4.803 4.740 -0.000 0.000 0.241 97 N C 1.203 176.749 175.510 0.060 0.000 1.262 97 N CA 0.390 53.456 53.050 0.027 0.000 0.880 97 N CB 0.705 39.208 38.487 0.026 0.000 1.105 97 N HN 0.689 nan 8.380 nan 0.000 0.438 98 K N 1.368 121.800 120.400 0.052 0.000 2.211 98 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 98 K C 1.429 178.104 176.600 0.124 0.000 1.047 98 K CA 1.230 57.574 56.287 0.096 0.000 0.935 98 K CB 0.105 32.641 32.500 0.060 0.000 0.728 98 K HN 0.452 nan 8.250 nan 0.000 0.452 99 K N 0.260 120.704 120.400 0.075 0.000 2.137 99 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 99 K C 1.986 178.616 176.600 0.050 0.000 1.052 99 K CA 0.838 57.156 56.287 0.050 0.000 0.961 99 K CB 0.077 32.593 32.500 0.027 0.000 0.741 99 K HN 0.101 nan 8.250 nan 0.000 0.452 100 M N -0.198 119.441 119.600 0.065 0.000 2.476 100 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 100 M C 1.806 178.167 176.300 0.101 0.000 1.079 100 M CA 1.134 56.468 55.300 0.057 0.000 1.104 100 M CB -0.110 32.521 32.600 0.052 0.000 1.409 100 M HN 0.148 nan 8.290 nan 0.000 0.467 101 Y N 1.298 121.594 120.300 -0.008 0.000 2.153 101 Y HA -0.045 4.505 4.550 -0.000 0.000 0.289 101 Y C 2.293 178.184 175.900 -0.016 0.000 1.119 101 Y CA 1.511 59.609 58.100 -0.003 0.000 1.116 101 Y CB -0.221 38.243 38.460 0.008 0.000 1.004 101 Y HN 0.014 nan 8.280 nan 0.000 0.501 102 R N -0.287 120.147 120.500 -0.111 0.000 2.120 102 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 102 R C 2.488 178.686 176.300 -0.170 0.000 1.123 102 R CA 1.080 57.053 56.100 -0.213 0.000 0.975 102 R CB -0.950 29.301 30.300 -0.082 0.000 0.866 102 R HN 0.510 nan 8.270 nan 0.000 0.446 103 G N 1.081 109.826 108.800 -0.092 0.000 2.418 103 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 103 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 103 G C 1.568 176.405 174.900 -0.104 0.000 1.158 103 G CA 0.848 45.900 45.100 -0.080 0.000 0.771 103 G HN 0.407 nan 8.290 nan 0.000 0.545 104 A N 0.445 123.200 122.820 -0.109 0.000 1.873 104 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 104 A C 1.852 179.344 177.584 -0.154 0.000 1.186 104 A CA 0.477 52.449 52.037 -0.109 0.000 0.616 104 A CB -0.411 18.554 19.000 -0.057 0.000 0.823 104 A HN 0.290 nan 8.150 nan 0.000 0.442 105 L N -0.489 120.572 121.223 -0.271 0.000 2.858 105 L HA 0.030 4.370 4.340 -0.000 0.000 0.243 105 L C 0.988 177.704 176.870 -0.257 0.000 1.416 105 L CA 0.538 55.196 54.840 -0.303 0.000 1.182 105 L CB -0.445 41.317 42.059 -0.495 0.000 1.564 105 L HN 0.495 nan 8.230 nan 0.000 0.436 106 K N -1.890 118.395 120.400 -0.190 0.000 3.179 106 K HA -0.041 4.279 4.320 -0.000 0.000 0.217 106 K C 1.675 178.218 176.600 -0.095 0.000 2.086 106 K CA 0.400 56.569 56.287 -0.196 0.000 1.488 106 K CB -0.071 32.324 32.500 -0.175 0.000 2.388 106 K HN 0.016 nan 8.250 nan 0.000 0.586 107 S N 1.329 117.004 115.700 -0.041 0.000 2.469 107 S HA -0.018 4.452 4.470 -0.000 0.000 0.238 107 S C 1.608 176.341 174.600 0.222 0.000 0.998 107 S CA 0.763 59.004 58.200 0.069 0.000 0.957 107 S CB 0.008 63.193 63.200 -0.026 0.000 0.764 107 S HN 0.296 nan 8.310 nan 0.000 0.514 108 I N 0.104 120.738 120.570 0.105 0.000 3.462 108 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 108 I C 1.555 177.697 176.117 0.042 0.000 1.236 108 I CA 0.467 61.856 61.300 0.150 0.000 1.418 108 I CB -0.188 37.852 38.000 0.066 0.000 1.102 108 I HN 0.336 nan 8.210 nan 0.000 0.441 109 L N 0.297 121.496 121.223 -0.040 0.000 2.130 109 L HA 0.045 4.385 4.340 -0.000 0.000 0.200 109 L C 2.525 179.382 176.870 -0.022 0.000 1.075 109 L CA 1.582 56.368 54.840 -0.089 0.000 0.768 109 L CB -0.547 41.341 42.059 -0.284 0.000 0.933 109 L HN 0.000 nan 8.230 nan 0.000 0.451 110 S N -0.298 115.382 115.700 -0.033 0.000 2.374 110 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 110 S C 1.847 176.481 174.600 0.056 0.000 1.037 110 S CA 1.295 59.527 58.200 0.053 0.000 1.024 110 S CB -0.377 62.849 63.200 0.044 0.000 0.861 110 S HN 0.418 nan 8.310 nan 0.000 0.456 111 E N 1.489 121.714 120.200 0.041 0.000 2.058 111 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 111 E C 2.012 178.585 176.600 -0.046 0.000 0.997 111 E CA 0.950 57.325 56.400 -0.042 0.000 0.801 111 E CB -0.466 29.152 29.700 -0.138 0.000 0.746 111 E HN 0.461 nan 8.360 nan 0.000 0.450 112 L N -0.028 121.190 121.223 -0.008 0.000 1.989 112 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 112 L C 2.610 179.494 176.870 0.023 0.000 1.071 112 L CA 1.309 56.151 54.840 0.003 0.000 0.749 112 L CB -0.606 41.466 42.059 0.023 0.000 0.890 112 L HN 0.052 nan 8.230 nan 0.000 0.431 113 V N -0.244 119.710 119.914 0.067 0.000 2.233 113 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 113 V C 2.560 178.674 176.094 0.033 0.000 1.050 113 V CA 1.956 64.300 62.300 0.074 0.000 1.010 113 V CB -0.813 31.097 31.823 0.145 0.000 0.637 113 V HN 0.441 nan 8.190 nan 0.000 0.444 114 R N -0.206 120.310 120.500 0.025 0.000 2.117 114 R HA -0.212 4.128 4.340 -0.000 0.000 0.243 114 R C 2.196 178.485 176.300 -0.018 0.000 1.143 114 R CA 1.620 57.722 56.100 0.002 0.000 0.968 114 R CB -0.352 29.943 30.300 -0.008 0.000 0.863 114 R HN 0.556 nan 8.270 nan 0.000 0.444 115 Q N 1.207 120.988 119.800 -0.032 0.000 2.373 115 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 115 Q C -1.067 174.922 176.000 -0.019 0.000 0.942 115 Q CA -0.021 55.758 55.803 -0.040 0.000 0.953 115 Q CB 0.008 28.707 28.738 -0.065 0.000 1.022 115 Q HN 0.301 nan 8.270 nan 0.000 0.502 116 D N 0.182 120.578 120.400 -0.007 0.000 3.142 116 D HA -0.220 4.420 4.640 -0.000 0.000 0.221 116 D C -0.094 176.207 176.300 0.002 0.000 1.193 116 D CA 0.580 54.579 54.000 -0.001 0.000 0.900 116 D CB -0.494 40.304 40.800 -0.004 0.000 0.886 116 D HN 0.310 nan 8.370 nan 0.000 0.399 117 R N 0.214 120.718 120.500 0.007 0.000 2.496 117 R HA 0.221 4.561 4.340 -0.000 0.000 0.369 117 R C -0.037 176.271 176.300 0.012 0.000 0.896 117 R CA -0.493 55.612 56.100 0.009 0.000 1.147 117 R CB 0.852 31.156 30.300 0.006 0.000 1.697 117 R HN 0.320 nan 8.270 nan 0.000 0.518 118 L N 3.033 124.268 121.223 0.019 0.000 2.494 118 L HA 0.386 4.726 4.340 -0.000 0.000 0.251 118 L C -0.545 176.331 176.870 0.011 0.000 1.119 118 L CA -0.544 54.312 54.840 0.025 0.000 1.026 118 L CB 0.541 42.638 42.059 0.064 0.000 1.370 118 L HN 0.073 nan 8.230 nan 0.000 0.426 119 I N 3.490 124.066 120.570 0.011 0.000 2.352 119 I HA 0.017 4.187 4.170 -0.000 0.000 0.303 119 I C 0.539 176.670 176.117 0.024 0.000 1.194 119 I CA 0.319 61.629 61.300 0.017 0.000 1.518 119 I CB 0.166 38.185 38.000 0.031 0.000 1.489 119 I HN 0.109 nan 8.210 nan 0.000 0.702 120 V N 8.246 128.164 119.914 0.006 0.000 2.530 120 V HA 0.522 4.642 4.120 -0.000 0.000 0.282 120 V C 0.064 176.168 176.094 0.017 0.000 1.048 120 V CA -0.176 62.127 62.300 0.006 0.000 0.997 120 V CB 1.664 33.465 31.823 -0.036 0.000 0.987 120 V HN 0.475 nan 8.190 nan 0.000 0.477 121 V N 3.576 123.518 119.914 0.046 0.000 3.007 121 V HA 0.752 4.872 4.120 -0.000 0.000 0.311 121 V C -0.822 175.296 176.094 0.040 0.000 1.120 121 V CA -1.037 61.288 62.300 0.041 0.000 0.980 121 V CB 2.124 33.985 31.823 0.064 0.000 1.033 121 V HN 0.870 nan 8.190 nan 0.000 0.429 122 E N 3.251 123.459 120.200 0.014 0.000 1.944 122 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 122 E C -0.547 176.065 176.600 0.021 0.000 1.195 122 E CA -0.073 56.334 56.400 0.012 0.000 0.926 122 E CB -0.432 29.265 29.700 -0.005 0.000 1.051 122 E HN 0.710 nan 8.360 nan 0.000 0.404 123 K N 1.294 121.725 120.400 0.052 0.000 7.329 123 K HA -0.185 4.135 4.320 -0.000 0.000 0.591 123 K C -0.919 175.754 176.600 0.121 0.000 2.583 123 K CA 0.239 56.571 56.287 0.075 0.000 2.016 123 K CB -0.458 32.063 32.500 0.034 0.000 2.225 123 K HN 0.468 nan 8.250 nan 0.000 0.215 124 F N 1.561 121.511 119.950 -0.000 0.000 2.588 124 F HA 0.580 5.107 4.527 -0.000 0.000 0.318 124 F C -0.754 175.051 175.800 0.008 0.000 1.155 124 F CA -0.123 57.878 58.000 0.002 0.000 0.967 124 F CB 2.218 41.218 39.000 -0.001 0.000 1.236 124 F HN 0.547 nan 8.300 nan 0.000 0.455 125 S N 3.826 119.724 115.700 0.331 0.000 2.595 125 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 125 S C -2.370 172.327 174.600 0.161 0.000 1.145 125 S CA -0.549 57.803 58.200 0.253 0.000 0.825 125 S CB 1.381 64.657 63.200 0.126 0.000 1.107 125 S HN 0.800 nan 8.310 nan 0.000 0.461 126 V N 2.781 122.781 119.914 0.143 0.000 2.769 126 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 126 V C 0.636 176.765 176.094 0.059 0.000 1.058 126 V CA -0.368 61.990 62.300 0.096 0.000 0.952 126 V CB 1.771 33.660 31.823 0.109 0.000 1.019 126 V HN 1.043 nan 8.190 nan 0.000 0.445 127 E N 3.597 123.819 120.200 0.038 0.000 2.001 127 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 127 E C 0.606 177.225 176.600 0.032 0.000 0.994 127 E CA 1.502 57.919 56.400 0.027 0.000 0.815 127 E CB -0.334 29.375 29.700 0.016 0.000 0.770 127 E HN 0.773 nan 8.360 nan 0.000 0.453 128 A N 1.257 124.095 122.820 0.031 0.000 2.356 128 A HA 0.512 4.832 4.320 -0.000 0.000 0.323 128 A C -2.489 175.116 177.584 0.036 0.000 1.119 128 A CA -1.786 50.270 52.037 0.031 0.000 0.790 128 A CB 1.073 20.087 19.000 0.023 0.000 1.273 128 A HN -0.130 nan 8.150 nan 0.000 0.452 129 P HA 0.084 nan 4.420 nan 0.000 0.248 129 P C -0.885 176.430 177.300 0.026 0.000 1.550 129 P CA 0.786 63.908 63.100 0.038 0.000 1.252 129 P CB -0.181 31.544 31.700 0.042 0.000 1.869 130 K N 1.047 121.462 120.400 0.025 0.000 2.541 130 K HA 0.213 4.533 4.320 -0.000 0.000 0.250 130 K C 0.520 177.131 176.600 0.018 0.000 0.950 130 K CA -0.303 55.995 56.287 0.019 0.000 0.805 130 K CB 1.720 34.231 32.500 0.019 0.000 1.166 130 K HN 0.076 nan 8.250 nan 0.000 0.430 131 T N -0.521 114.038 114.554 0.009 0.000 3.609 131 T HA 0.083 4.433 4.350 -0.000 0.000 0.245 131 T C 0.885 175.595 174.700 0.016 0.000 0.980 131 T CA 0.467 62.572 62.100 0.008 0.000 0.940 131 T CB -0.048 68.817 68.868 -0.005 0.000 1.105 131 T HN 0.571 nan 8.240 nan 0.000 0.627 132 K N 0.112 120.524 120.400 0.021 0.000 2.485 132 K HA 0.278 4.598 4.320 -0.000 0.000 0.200 132 K C 1.825 178.441 176.600 0.027 0.000 1.344 132 K CA -0.085 56.215 56.287 0.021 0.000 0.948 132 K CB 0.059 32.568 32.500 0.016 0.000 1.454 132 K HN 0.345 nan 8.250 nan 0.000 0.502 133 L N 1.732 122.972 121.223 0.029 0.000 2.012 133 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 133 L C 2.544 179.442 176.870 0.047 0.000 1.073 133 L CA 0.905 55.763 54.840 0.031 0.000 0.748 133 L CB -0.774 41.304 42.059 0.031 0.000 0.891 133 L HN 0.218 nan 8.230 nan 0.000 0.431 134 L N 0.847 122.110 121.223 0.066 0.000 2.083 134 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 134 L C 2.628 179.550 176.870 0.087 0.000 1.083 134 L CA 1.861 56.764 54.840 0.104 0.000 0.752 134 L CB -0.820 41.302 42.059 0.104 0.000 0.899 134 L HN 0.148 nan 8.230 nan 0.000 0.433 135 A N -0.904 121.950 122.820 0.056 0.000 1.972 135 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 135 A C 2.246 179.856 177.584 0.044 0.000 1.169 135 A CA 1.761 53.826 52.037 0.047 0.000 0.635 135 A CB -0.562 18.457 19.000 0.033 0.000 0.810 135 A HN 0.619 nan 8.150 nan 0.000 0.446 136 Q N 0.028 119.851 119.800 0.039 0.000 2.089 136 Q HA -0.079 4.261 4.340 -0.000 0.000 0.195 136 Q C 1.952 177.970 176.000 0.030 0.000 0.963 136 Q CA 2.009 57.829 55.803 0.028 0.000 0.834 136 Q CB -0.296 28.452 28.738 0.017 0.000 0.906 136 Q HN 0.391 nan 8.270 nan 0.000 0.452 137 K N 0.288 120.711 120.400 0.038 0.000 2.144 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 137 K C 1.777 178.412 176.600 0.058 0.000 1.047 137 K CA 1.769 58.073 56.287 0.029 0.000 0.927 137 K CB -0.624 31.912 32.500 0.061 0.000 0.716 137 K HN 0.385 nan 8.250 nan 0.000 0.454 138 L N 0.422 121.699 121.223 0.091 0.000 1.970 138 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 138 L C 2.643 179.546 176.870 0.054 0.000 1.071 138 L CA 2.078 56.972 54.840 0.090 0.000 0.751 138 L CB -0.796 41.311 42.059 0.080 0.000 0.889 138 L HN 0.303 nan 8.230 nan 0.000 0.432 139 K N 0.248 120.671 120.400 0.039 0.000 2.127 139 K HA -0.252 4.068 4.320 -0.000 0.000 0.208 139 K C 1.544 178.154 176.600 0.016 0.000 1.047 139 K CA 2.154 58.456 56.287 0.025 0.000 0.927 139 K CB -0.108 32.404 32.500 0.020 0.000 0.716 139 K HN 0.272 nan 8.250 nan 0.000 0.450 140 D N 0.071 120.478 120.400 0.010 0.000 2.219 140 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 140 D C 1.327 177.624 176.300 -0.005 0.000 0.970 140 D CA 1.162 55.159 54.000 -0.005 0.000 0.851 140 D CB 0.129 40.916 40.800 -0.022 0.000 0.943 140 D HN 0.400 nan 8.370 nan 0.000 0.488 141 M N -0.892 118.714 119.600 0.011 0.000 2.346 141 M HA 0.373 4.853 4.480 -0.000 0.000 0.280 141 M C 0.653 176.973 176.300 0.033 0.000 1.075 141 M CA -0.164 55.148 55.300 0.020 0.000 0.989 141 M CB 1.067 33.691 32.600 0.041 0.000 1.447 141 M HN -0.100 nan 8.290 nan 0.000 0.511 142 A N 1.584 124.422 122.820 0.030 0.000 2.771 142 A HA -0.179 4.141 4.320 -0.000 0.000 0.294 142 A C -0.091 177.516 177.584 0.039 0.000 1.500 142 A CA 0.793 52.847 52.037 0.029 0.000 0.829 142 A CB -2.197 16.815 19.000 0.020 0.000 0.998 142 A HN 0.570 nan 8.150 nan 0.000 0.526 143 L N 0.052 121.308 121.223 0.055 0.000 2.298 143 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 143 L C 0.313 177.221 176.870 0.063 0.000 1.013 143 L CA -0.341 54.536 54.840 0.062 0.000 0.824 143 L CB 1.450 43.560 42.059 0.085 0.000 1.221 143 L HN 0.658 nan 8.230 nan 0.000 0.418 144 E N 1.632 121.864 120.200 0.053 0.000 2.256 144 E HA 0.374 4.724 4.350 -0.000 0.000 0.267 144 E C -0.830 175.808 176.600 0.062 0.000 0.892 144 E CA -0.894 55.537 56.400 0.053 0.000 0.775 144 E CB 2.060 31.785 29.700 0.042 0.000 1.207 144 E HN 0.472 nan 8.360 nan 0.000 0.420 145 D N 0.716 121.159 120.400 0.072 0.000 3.133 145 D HA -0.149 4.491 4.640 -0.000 0.000 0.239 145 D C -1.529 174.892 176.300 0.201 0.000 1.136 145 D CA 0.638 54.711 54.000 0.122 0.000 0.898 145 D CB -0.859 39.978 40.800 0.061 0.000 0.959 145 D HN 0.370 nan 8.370 nan 0.000 0.415 146 V N 2.454 122.462 119.914 0.157 0.000 3.046 146 V HA 0.400 4.520 4.120 -0.000 0.000 0.316 146 V C 1.152 177.117 176.094 -0.214 0.000 1.104 146 V CA -1.182 61.123 62.300 0.007 0.000 1.006 146 V CB 1.673 33.477 31.823 -0.033 0.000 1.058 146 V HN 0.289 nan 8.190 nan 0.000 0.440 147 L N 1.988 122.956 121.223 -0.426 0.000 2.102 147 L HA 0.242 4.582 4.340 -0.000 0.000 0.202 147 L C 1.290 177.931 176.870 -0.382 0.000 1.076 147 L CA 1.426 55.879 54.840 -0.645 0.000 0.761 147 L CB -0.280 41.431 42.059 -0.580 0.000 0.921 147 L HN 0.768 nan 8.230 nan 0.000 0.444 148 I N 0.433 120.812 120.570 -0.318 0.000 6.100 148 I HA -0.266 3.904 4.170 -0.000 0.000 0.126 148 I C 0.639 176.594 176.117 -0.271 0.000 1.820 148 I CA 0.419 61.496 61.300 -0.373 0.000 2.045 148 I CB -2.507 35.211 38.000 -0.471 0.000 3.435 148 I HN 0.286 nan 8.210 nan 0.000 0.171 149 I N 1.687 122.139 120.570 -0.197 0.000 2.705 149 I HA 0.017 4.187 4.170 -0.000 0.000 0.291 149 I C 1.331 177.397 176.117 -0.086 0.000 1.146 149 I CA 0.653 61.878 61.300 -0.124 0.000 1.383 149 I CB 0.643 38.585 38.000 -0.097 0.000 1.454 149 I HN 0.423 nan 8.210 nan 0.000 0.581 150 T N 4.271 118.782 114.554 -0.073 0.000 3.141 150 T HA 0.248 4.598 4.350 -0.000 0.000 0.391 150 T C 1.087 175.784 174.700 -0.005 0.000 1.170 150 T CA 0.538 62.620 62.100 -0.031 0.000 1.054 150 T CB 0.766 69.627 68.868 -0.012 0.000 1.487 150 T HN 0.794 nan 8.240 nan 0.000 0.530 151 G N -0.932 107.874 108.800 0.011 0.000 2.881 151 G HA2 0.164 4.124 3.960 -0.000 0.000 0.198 151 G HA3 0.164 4.124 3.960 -0.000 0.000 0.198 151 G C 1.039 175.944 174.900 0.008 0.000 1.081 151 G CA 0.409 45.517 45.100 0.013 0.000 0.787 151 G HN 0.591 nan 8.290 nan 0.000 0.622 152 E N -0.757 119.448 120.200 0.009 0.000 2.641 152 E HA 0.360 4.710 4.350 -0.000 0.000 0.224 152 E C 0.220 176.816 176.600 -0.006 0.000 0.951 152 E CA -0.845 55.556 56.400 0.001 0.000 1.102 152 E CB 0.149 29.852 29.700 0.005 0.000 1.091 152 E HN 0.200 nan 8.360 nan 0.000 0.507 153 L N 1.555 122.779 121.223 0.001 0.000 0.588 153 L HA -0.157 4.183 4.340 -0.000 0.000 0.356 153 L C -1.886 174.989 176.870 0.008 0.000 0.998 153 L CA 1.492 56.332 54.840 -0.000 0.000 1.223 153 L CB 0.237 42.269 42.059 -0.044 0.000 0.010 153 L HN 0.414 nan 8.230 nan 0.000 0.092 154 D N 2.095 122.516 120.400 0.033 0.000 2.400 154 D HA 0.146 4.786 4.640 -0.000 0.000 0.197 154 D C 0.133 176.497 176.300 0.107 0.000 1.295 154 D CA -0.283 53.745 54.000 0.047 0.000 0.878 154 D CB 0.750 41.584 40.800 0.056 0.000 1.659 154 D HN 0.648 nan 8.370 nan 0.000 0.546 155 E N 1.566 121.823 120.200 0.096 0.000 2.339 155 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 155 E C 1.317 178.032 176.600 0.191 0.000 1.015 155 E CA 0.950 57.482 56.400 0.219 0.000 0.841 155 E CB -0.112 29.677 29.700 0.148 0.000 0.754 155 E HN 0.585 nan 8.360 nan 0.000 0.508 156 N N 0.588 119.360 118.700 0.120 0.000 2.272 156 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 156 N C 1.561 177.130 175.510 0.099 0.000 1.014 156 N CA 0.807 53.912 53.050 0.093 0.000 0.870 156 N CB 0.037 38.566 38.487 0.071 0.000 0.975 156 N HN 0.190 nan 8.380 nan 0.000 0.433 157 L N -1.431 119.867 121.223 0.124 0.000 2.467 157 L HA 0.347 4.687 4.340 -0.000 0.000 0.213 157 L C 1.641 178.579 176.870 0.112 0.000 1.053 157 L CA 0.684 55.591 54.840 0.112 0.000 0.847 157 L CB -1.015 41.115 42.059 0.119 0.000 1.075 157 L HN 0.108 nan 8.230 nan 0.000 0.479 158 F N 0.059 120.017 119.950 0.013 0.000 2.202 158 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 158 F C 1.822 177.631 175.800 0.015 0.000 1.082 158 F CA 1.540 59.544 58.000 0.007 0.000 1.313 158 F CB -0.069 38.934 39.000 0.006 0.000 1.024 158 F HN 0.151 nan 8.300 nan 0.000 0.495 159 L N 0.391 121.642 121.223 0.046 0.000 2.131 159 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 159 L C 1.807 178.610 176.870 -0.112 0.000 1.092 159 L CA 1.290 56.103 54.840 -0.044 0.000 0.759 159 L CB -1.632 40.460 42.059 0.054 0.000 0.903 159 L HN 0.219 nan 8.230 nan 0.000 0.435 160 A N -2.282 120.500 122.820 -0.063 0.000 2.249 160 A HA 0.555 4.875 4.320 -0.000 0.000 0.281 160 A C 1.453 178.976 177.584 -0.102 0.000 1.127 160 A CA 0.229 52.237 52.037 -0.050 0.000 0.833 160 A CB 0.130 19.134 19.000 0.007 0.000 1.140 160 A HN 0.682 nan 8.150 nan 0.000 0.502 161 A N -1.429 121.354 122.820 -0.061 0.000 3.721 161 A HA -0.242 4.078 4.320 -0.000 0.000 0.270 161 A C 1.843 179.367 177.584 -0.099 0.000 1.036 161 A CA 2.039 54.036 52.037 -0.066 0.000 1.102 161 A CB -1.869 17.085 19.000 -0.077 0.000 1.100 161 A HN 0.833 nan 8.150 nan 0.000 0.887 162 R N -0.628 119.782 120.500 -0.150 0.000 2.089 162 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 162 R C 1.937 178.200 176.300 -0.062 0.000 1.151 162 R CA 1.138 57.142 56.100 -0.160 0.000 0.908 162 R CB -0.597 29.581 30.300 -0.202 0.000 0.813 162 R HN 0.690 nan 8.270 nan 0.000 0.440 163 N N 1.226 119.899 118.700 -0.044 0.000 2.091 163 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 163 N C 0.364 175.885 175.510 0.018 0.000 1.021 163 N CA 0.817 53.860 53.050 -0.011 0.000 0.862 163 N CB -0.246 38.235 38.487 -0.011 0.000 1.018 163 N HN 0.118 nan 8.380 nan 0.000 0.429 164 L N 1.997 123.228 121.223 0.014 0.000 2.597 164 L HA -0.075 4.265 4.340 -0.000 0.000 0.271 164 L C 1.714 178.630 176.870 0.078 0.000 1.157 164 L CA -0.256 54.609 54.840 0.042 0.000 0.928 164 L CB 0.250 42.324 42.059 0.024 0.000 1.216 164 L HN 0.227 nan 8.230 nan 0.000 0.481 165 H N 4.808 123.871 119.070 -0.011 0.000 2.840 165 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 165 H C 0.634 175.961 175.328 -0.001 0.000 1.020 165 H CA 1.505 57.543 56.048 -0.017 0.000 1.081 165 H CB 0.314 30.059 29.762 -0.029 0.000 1.510 165 H HN 0.296 nan 8.280 nan 0.000 0.756 166 K N 1.089 121.318 120.400 -0.285 0.000 1.925 166 K HA 0.162 4.482 4.320 -0.000 0.000 0.216 166 K C -0.863 175.757 176.600 0.033 0.000 1.159 166 K CA 0.431 56.554 56.287 -0.273 0.000 1.219 166 K CB -1.267 31.133 32.500 -0.167 0.000 1.143 166 K HN 0.275 nan 8.250 nan 0.000 0.258 167 V N 1.362 121.357 119.914 0.134 0.000 2.776 167 V HA 0.106 4.226 4.120 -0.000 0.000 0.245 167 V C -2.358 173.788 176.094 0.085 0.000 1.802 167 V CA -0.930 61.455 62.300 0.141 0.000 0.847 167 V CB 1.949 33.793 31.823 0.035 0.000 1.304 167 V HN 0.586 nan 8.190 nan 0.000 0.487 168 D N 5.035 125.454 120.400 0.033 0.000 2.478 168 D HA 0.367 5.007 4.640 -0.000 0.000 0.240 168 D C -0.184 176.084 176.300 -0.053 0.000 1.364 168 D CA 0.133 54.138 54.000 0.009 0.000 0.987 168 D CB 2.041 42.901 40.800 0.100 0.000 1.328 168 D HN 1.166 nan 8.370 nan 0.000 0.584 169 V N 2.432 122.330 119.914 -0.026 0.000 2.382 169 V HA 0.419 4.539 4.120 -0.000 0.000 0.250 169 V C 0.648 176.773 176.094 0.052 0.000 1.069 169 V CA -0.368 61.917 62.300 -0.025 0.000 1.130 169 V CB -0.652 31.177 31.823 0.010 0.000 1.165 169 V HN 0.290 nan 8.190 nan 0.000 0.483 170 R N 2.981 123.470 120.500 -0.018 0.000 2.500 170 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 170 R C 0.114 176.406 176.300 -0.015 0.000 1.026 170 R CA -0.371 55.730 56.100 0.002 0.000 1.058 170 R CB 1.036 31.319 30.300 -0.029 0.000 1.078 170 R HN 0.925 nan 8.270 nan 0.000 0.509 171 D N 0.872 121.268 120.400 -0.006 0.000 2.398 171 D HA 0.196 4.836 4.640 -0.000 0.000 0.247 171 D C 0.755 177.050 176.300 -0.009 0.000 1.227 171 D CA 0.353 54.346 54.000 -0.012 0.000 0.980 171 D CB 1.122 41.911 40.800 -0.017 0.000 1.106 171 D HN 0.457 nan 8.370 nan 0.000 0.493 172 A N 0.440 123.258 122.820 -0.003 0.000 1.883 172 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 172 A C 2.129 179.719 177.584 0.010 0.000 1.186 172 A CA 2.675 54.714 52.037 0.003 0.000 0.624 172 A CB -1.494 17.512 19.000 0.011 0.000 0.822 172 A HN 0.752 nan 8.150 nan 0.000 0.444 173 T N -3.006 111.557 114.554 0.014 0.000 2.951 173 T HA 0.103 4.453 4.350 -0.000 0.000 0.268 173 T C 1.653 176.374 174.700 0.036 0.000 1.073 173 T CA 1.329 63.446 62.100 0.027 0.000 1.134 173 T CB -0.621 68.261 68.868 0.023 0.000 0.884 173 T HN 0.448 nan 8.240 nan 0.000 0.479 174 G N 1.019 109.832 108.800 0.022 0.000 2.990 174 G HA2 0.197 4.157 3.960 -0.000 0.000 0.206 174 G HA3 0.197 4.157 3.960 -0.000 0.000 0.206 174 G C 0.478 175.398 174.900 0.033 0.000 1.169 174 G CA -0.447 44.671 45.100 0.031 0.000 0.819 174 G HN 0.679 nan 8.290 nan 0.000 0.517 175 I N 0.017 120.603 120.570 0.026 0.000 3.094 175 I HA 0.083 4.253 4.170 -0.000 0.000 0.291 175 I C -0.520 175.614 176.117 0.029 0.000 1.250 175 I CA 0.320 61.622 61.300 0.005 0.000 1.401 175 I CB 0.821 38.817 38.000 -0.007 0.000 1.343 175 I HN -0.010 nan 8.210 nan 0.000 0.599 176 D N 6.552 126.936 120.400 -0.027 0.000 2.990 176 D HA 0.311 4.951 4.640 -0.000 0.000 0.227 176 D C -2.403 173.800 176.300 -0.160 0.000 1.249 176 D CA -1.600 52.352 54.000 -0.081 0.000 0.891 176 D CB 2.460 43.198 40.800 -0.104 0.000 1.647 176 D HN 0.095 nan 8.370 nan 0.000 0.530 177 P HA -0.130 nan 4.420 nan 0.000 0.210 177 P C 1.589 178.774 177.300 -0.192 0.000 1.189 177 P CA 0.581 63.580 63.100 -0.169 0.000 0.920 177 P CB 0.307 31.958 31.700 -0.082 0.000 0.782 178 V N -0.534 119.175 119.914 -0.341 0.000 2.660 178 V HA -0.238 3.882 4.120 -0.000 0.000 0.257 178 V C 2.086 178.127 176.094 -0.088 0.000 1.088 178 V CA 2.358 64.538 62.300 -0.200 0.000 1.106 178 V CB -1.127 30.554 31.823 -0.237 0.000 0.686 178 V HN 0.097 nan 8.190 nan 0.000 0.481 179 S N -0.491 115.147 115.700 -0.104 0.000 2.362 179 S HA 0.048 4.518 4.470 -0.000 0.000 0.221 179 S C 1.725 176.352 174.600 0.045 0.000 1.032 179 S CA 1.238 59.469 58.200 0.052 0.000 0.973 179 S CB -0.179 63.028 63.200 0.012 0.000 0.849 179 S HN 0.559 nan 8.310 nan 0.000 0.465 180 L N 1.215 122.413 121.223 -0.042 0.000 2.043 180 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 180 L C 2.329 179.206 176.870 0.013 0.000 1.075 180 L CA 1.395 56.209 54.840 -0.043 0.000 0.752 180 L CB -0.475 41.549 42.059 -0.058 0.000 0.891 180 L HN 0.342 nan 8.230 nan 0.000 0.432 181 I N -0.563 120.024 120.570 0.028 0.000 2.676 181 I HA -0.048 4.122 4.170 -0.000 0.000 0.259 181 I C 1.681 177.847 176.117 0.081 0.000 1.194 181 I CA 0.113 61.444 61.300 0.051 0.000 1.473 181 I CB 0.056 38.091 38.000 0.058 0.000 1.096 181 I HN 0.163 nan 8.210 nan 0.000 0.443 182 A N 0.219 123.119 122.820 0.132 0.000 2.262 182 A HA 0.391 4.711 4.320 -0.000 0.000 0.273 182 A C 0.397 178.189 177.584 0.346 0.000 1.202 182 A CA -0.153 51.998 52.037 0.190 0.000 0.811 182 A CB -0.148 18.990 19.000 0.230 0.000 1.159 182 A HN 0.423 nan 8.150 nan 0.000 0.505 183 F N -2.119 117.804 119.950 -0.045 0.000 2.182 183 F HA -0.278 4.249 4.527 -0.000 0.000 0.318 183 F C 1.159 176.938 175.800 -0.035 0.000 0.142 183 F CA 1.938 59.908 58.000 -0.050 0.000 0.912 183 F CB -0.837 38.129 39.000 -0.057 0.000 4.133 183 F HN 0.621 nan 8.300 nan 0.000 0.138 184 D N -1.379 119.155 120.400 0.224 0.000 2.107 184 D HA 0.151 4.791 4.640 -0.000 0.000 0.458 184 D C -0.484 175.858 176.300 0.071 0.000 0.958 184 D CA 0.220 54.280 54.000 0.101 0.000 0.966 184 D CB 0.627 41.466 40.800 0.065 0.000 1.526 184 D HN 0.184 nan 8.370 nan 0.000 0.505 185 K N 0.755 121.200 120.400 0.075 0.000 2.501 185 K HA 0.567 4.887 4.320 -0.000 0.000 0.252 185 K C -1.634 174.942 176.600 -0.039 0.000 0.934 185 K CA -0.682 55.618 56.287 0.022 0.000 0.797 185 K CB 3.345 35.862 32.500 0.029 0.000 1.270 185 K HN -0.164 nan 8.250 nan 0.000 0.431 186 V N 4.977 124.860 119.914 -0.053 0.000 2.588 186 V HA 0.425 4.545 4.120 -0.000 0.000 0.304 186 V C 0.039 176.097 176.094 -0.060 0.000 1.042 186 V CA -0.474 61.763 62.300 -0.104 0.000 0.877 186 V CB 1.793 33.554 31.823 -0.103 0.000 0.996 186 V HN 0.610 nan 8.190 nan 0.000 0.425 187 V N 5.904 125.766 119.914 -0.086 0.000 2.325 187 V HA 0.237 4.357 4.120 -0.000 0.000 0.229 187 V C 1.080 177.166 176.094 -0.014 0.000 1.062 187 V CA 1.197 63.478 62.300 -0.033 0.000 1.039 187 V CB -0.448 31.331 31.823 -0.074 0.000 0.667 187 V HN 1.132 nan 8.190 nan 0.000 0.474 188 M N 0.986 120.564 119.600 -0.037 0.000 4.047 188 M HA -0.148 4.332 4.480 -0.000 0.000 0.157 188 M C 0.010 176.324 176.300 0.022 0.000 1.532 188 M CA 0.577 55.873 55.300 -0.008 0.000 1.097 188 M CB -0.575 32.033 32.600 0.013 0.000 1.346 188 M HN 0.729 nan 8.290 nan 0.000 0.190 189 T N 2.687 117.260 114.554 0.031 0.000 2.847 189 T HA 0.761 5.111 4.350 -0.000 0.000 0.279 189 T C 1.201 175.913 174.700 0.019 0.000 0.984 189 T CA -0.327 61.799 62.100 0.043 0.000 0.988 189 T CB 1.597 70.501 68.868 0.060 0.000 1.040 189 T HN 1.208 nan 8.240 nan 0.000 0.528 190 A N 0.143 122.969 122.820 0.010 0.000 2.225 190 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 190 A C 1.750 179.335 177.584 0.002 0.000 1.164 190 A CA 1.635 53.667 52.037 -0.007 0.000 0.710 190 A CB -1.124 17.869 19.000 -0.011 0.000 0.780 190 A HN 0.987 nan 8.150 nan 0.000 0.473 191 D N -0.941 119.468 120.400 0.014 0.000 2.290 191 D HA 0.223 4.863 4.640 -0.000 0.000 0.224 191 D C 2.249 178.563 176.300 0.022 0.000 0.967 191 D CA 0.980 54.990 54.000 0.017 0.000 0.893 191 D CB -0.057 40.755 40.800 0.020 0.000 1.037 191 D HN 0.297 nan 8.370 nan 0.000 0.477 192 A N 0.159 122.994 122.820 0.025 0.000 1.902 192 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 192 A C 2.245 179.861 177.584 0.053 0.000 1.181 192 A CA 1.088 53.144 52.037 0.031 0.000 0.623 192 A CB -0.801 18.213 19.000 0.023 0.000 0.818 192 A HN 0.188 nan 8.150 nan 0.000 0.443 193 V N 0.395 120.340 119.914 0.052 0.000 2.688 193 V HA -0.264 3.856 4.120 -0.000 0.000 0.256 193 V C 2.435 178.579 176.094 0.083 0.000 1.084 193 V CA 2.335 64.683 62.300 0.080 0.000 1.103 193 V CB -0.726 31.085 31.823 -0.020 0.000 0.688 193 V HN 0.711 nan 8.190 nan 0.000 0.480 194 K N -0.045 120.383 120.400 0.047 0.000 2.098 194 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 194 K C 2.203 178.834 176.600 0.051 0.000 1.051 194 K CA 1.116 57.429 56.287 0.042 0.000 0.957 194 K CB 0.013 32.527 32.500 0.022 0.000 0.738 194 K HN 0.538 nan 8.250 nan 0.000 0.447 195 Q N 0.255 120.082 119.800 0.044 0.000 2.049 195 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 195 Q C 1.983 178.008 176.000 0.043 0.000 0.971 195 Q CA 1.341 57.166 55.803 0.037 0.000 0.833 195 Q CB 0.041 28.796 28.738 0.027 0.000 0.896 195 Q HN 0.073 nan 8.270 nan 0.000 0.434 196 V N 1.593 121.540 119.914 0.055 0.000 3.026 196 V HA -0.214 3.906 4.120 -0.000 0.000 0.265 196 V C 2.066 178.195 176.094 0.060 0.000 1.121 196 V CA 1.779 64.106 62.300 0.046 0.000 1.142 196 V CB -0.567 31.294 31.823 0.063 0.000 0.730 196 V HN 0.346 nan 8.190 nan 0.000 0.503 197 E N 1.379 121.643 120.200 0.106 0.000 2.112 197 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 197 E C 2.201 178.837 176.600 0.059 0.000 0.979 197 E CA 1.512 57.989 56.400 0.129 0.000 0.814 197 E CB -0.122 29.663 29.700 0.142 0.000 0.762 197 E HN 0.763 nan 8.360 nan 0.000 0.460 198 E N 0.264 120.490 120.200 0.042 0.000 2.166 198 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 198 E C 2.218 178.827 176.600 0.015 0.000 0.967 198 E CA 0.605 57.021 56.400 0.026 0.000 0.840 198 E CB -0.675 29.040 29.700 0.025 0.000 0.795 198 E HN 0.329 nan 8.360 nan 0.000 0.470 199 M N 0.878 120.486 119.600 0.014 0.000 2.146 199 M HA -0.111 4.369 4.480 -0.000 0.000 0.256 199 M C 0.237 176.534 176.300 -0.006 0.000 1.075 199 M CA 1.236 56.541 55.300 0.009 0.000 1.082 199 M CB 0.109 32.714 32.600 0.007 0.000 1.355 199 M HN -0.025 nan 8.290 nan 0.000 0.402 200 L N 1.149 122.354 121.223 -0.030 0.000 2.312 200 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 200 L C 0.714 177.565 176.870 -0.032 0.000 1.070 200 L CA 0.445 55.251 54.840 -0.057 0.000 0.805 200 L CB -0.040 41.950 42.059 -0.115 0.000 1.174 200 L HN 0.567 nan 8.230 nan 0.000 0.434 201 A N 0.000 122.803 122.820 -0.028 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 201 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486