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 1gbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFYEPF NNYNTGLWQK ADGYSNGNMF NcTWRANNVS MTSLGEMRLS DATA SEQUENCE LTSPSYNKFD cGENRSVQTY GYGLYEVNMK PAKNVGIVSS FFTYTGPTDG DATA SEQUENCE TPWDEIDIEF LGKDTTKVQF NYYTNGVGNH EKIVNLGFDA ANSYHTYAFD DATA SEQUENCE WQPNSIKWYV DGQLKHTATT QIPQTPGKIM MNLWNGAGVD EWLGSYNGVT DATA SEQUENCE PLYAHYNWVR YTKR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.921 176.000 -0.132 0.000 1.003 1 Q CA 0.000 55.734 55.803 -0.116 0.000 1.022 1 Q CB 0.000 28.669 28.738 -0.115 0.000 1.108 2 T N -1.678 112.751 114.554 -0.208 0.000 3.014 2 T HA 0.378 4.721 4.350 -0.011 0.000 0.250 2 T C 0.751 175.297 174.700 -0.257 0.000 1.060 2 T CA 0.597 62.577 62.100 -0.201 0.000 1.040 2 T CB 0.417 69.170 68.868 -0.192 0.000 0.971 2 T HN 0.675 nan 8.240 nan 0.000 0.497 3 G N -0.268 108.264 108.800 -0.447 0.000 2.441 3 G HA2 0.651 4.605 3.960 -0.011 0.000 0.334 3 G HA3 0.651 4.605 3.960 -0.011 0.000 0.334 3 G C -0.199 174.723 174.900 0.038 0.000 1.161 3 G CA -0.462 44.391 45.100 -0.412 0.000 0.935 3 G HN 0.487 nan 8.290 nan 0.000 0.488 4 G N -0.642 108.334 108.800 0.294 0.000 2.932 4 G HA2 0.533 4.487 3.960 -0.011 0.000 0.283 4 G HA3 0.533 4.487 3.960 -0.011 0.000 0.283 4 G C 0.012 175.259 174.900 0.579 0.000 1.336 4 G CA -0.394 44.928 45.100 0.370 0.000 1.056 4 G HN 0.762 nan 8.290 nan 0.000 0.522 5 S N -0.701 115.168 115.700 0.281 0.000 2.566 5 S HA 0.485 4.949 4.470 -0.011 0.000 0.280 5 S C -0.545 174.217 174.600 0.270 0.000 1.343 5 S CA 0.442 58.700 58.200 0.098 0.000 1.036 5 S CB 0.011 63.140 63.200 -0.118 0.000 0.866 5 S HN 0.918 nan 8.310 nan 0.000 0.526 6 F N -0.572 119.424 119.950 0.075 0.000 2.744 6 F HA 0.619 5.140 4.527 -0.010 0.000 0.311 6 F C -1.771 174.101 175.800 0.120 0.000 1.144 6 F CA -1.541 56.504 58.000 0.075 0.000 0.938 6 F CB 0.973 40.000 39.000 0.045 0.000 1.292 6 F HN 0.459 nan 8.300 nan 0.000 0.444 7 Y N 1.936 122.329 120.300 0.154 0.000 2.338 7 Y HA 0.662 5.205 4.550 -0.011 0.000 0.333 7 Y C -1.291 174.723 175.900 0.191 0.000 0.968 7 Y CA -0.984 57.144 58.100 0.047 0.000 1.123 7 Y CB 1.682 40.102 38.460 -0.067 0.000 1.165 7 Y HN 0.815 nan 8.280 nan 0.000 0.452 8 E N 8.856 128.802 120.200 -0.424 0.000 2.102 8 E HA 0.456 4.799 4.350 -0.011 0.000 0.263 8 E C -2.526 173.576 176.600 -0.830 0.000 0.894 8 E CA -2.808 53.314 56.400 -0.462 0.000 0.746 8 E CB 1.492 31.124 29.700 -0.112 0.000 1.129 8 E HN 0.409 nan 8.360 nan 0.000 0.416 9 P HA 0.138 nan 4.420 nan 0.000 0.251 9 P C -0.539 176.760 177.300 -0.001 0.000 1.223 9 P CA -0.175 62.716 63.100 -0.349 0.000 0.796 9 P CB -0.013 31.601 31.700 -0.143 0.000 1.068 10 F N -0.238 119.735 119.950 0.038 0.000 3.040 10 F HA -0.165 4.355 4.527 -0.012 0.000 0.298 10 F C 0.928 176.774 175.800 0.077 0.000 0.948 10 F CA -0.028 58.017 58.000 0.076 0.000 1.022 10 F CB -3.167 35.886 39.000 0.089 0.000 1.023 10 F HN 0.032 nan 8.300 nan 0.000 0.742 11 N N 0.775 119.603 118.700 0.215 0.000 2.424 11 N HA 0.022 4.756 4.740 -0.011 0.000 0.178 11 N C 0.648 176.254 175.510 0.160 0.000 1.060 11 N CA 1.046 54.190 53.050 0.156 0.000 0.901 11 N CB 0.170 38.719 38.487 0.104 0.000 0.979 11 N HN 0.737 nan 8.380 nan 0.000 0.451 12 N N -1.312 117.511 118.700 0.205 0.000 3.116 12 N HA -0.025 4.709 4.740 -0.011 0.000 0.244 12 N C -1.832 173.858 175.510 0.301 0.000 1.485 12 N CA -0.560 52.616 53.050 0.209 0.000 0.884 12 N CB 0.735 39.312 38.487 0.150 0.000 1.415 12 N HN -0.150 nan 8.380 nan 0.000 0.524 13 Y N 1.189 121.586 120.300 0.163 0.000 2.504 13 Y HA 0.351 4.894 4.550 -0.012 0.000 0.339 13 Y C -0.068 175.959 175.900 0.211 0.000 0.974 13 Y CA -0.686 57.531 58.100 0.196 0.000 1.232 13 Y CB 0.229 38.759 38.460 0.116 0.000 1.108 13 Y HN 0.562 nan 8.280 nan 0.000 0.509 14 N N 3.675 122.334 118.700 -0.069 0.000 2.421 14 N HA -0.031 4.702 4.740 -0.011 0.000 0.260 14 N C 0.936 176.345 175.510 -0.167 0.000 1.173 14 N CA 0.528 53.542 53.050 -0.060 0.000 0.960 14 N CB 0.761 39.234 38.487 -0.023 0.000 1.273 14 N HN 0.792 nan 8.380 nan 0.000 0.497 15 T N -0.507 114.013 114.554 -0.056 0.000 3.098 15 T HA -0.003 4.341 4.350 -0.011 0.000 0.266 15 T C 1.610 176.279 174.700 -0.052 0.000 1.145 15 T CA 0.759 62.860 62.100 0.002 0.000 1.092 15 T CB -0.112 68.822 68.868 0.111 0.000 0.908 15 T HN 0.368 nan 8.240 nan 0.000 0.526 16 G N 0.633 109.368 108.800 -0.107 0.000 2.603 16 G HA2 0.245 4.198 3.960 -0.011 0.000 0.214 16 G HA3 0.245 4.198 3.960 -0.011 0.000 0.214 16 G C 1.324 176.072 174.900 -0.253 0.000 1.140 16 G CA -0.009 45.008 45.100 -0.138 0.000 0.800 16 G HN 0.519 nan 8.290 nan 0.000 0.533 17 L N -1.878 119.101 121.223 -0.406 0.000 2.425 17 L HA 0.369 4.702 4.340 -0.011 0.000 0.215 17 L C 0.528 176.878 176.870 -0.868 0.000 1.065 17 L CA -0.056 54.310 54.840 -0.789 0.000 0.842 17 L CB 0.270 41.579 42.059 -1.250 0.000 1.033 17 L HN 0.207 nan 8.230 nan 0.000 0.474 18 W N -0.035 121.135 121.300 -0.217 0.000 2.902 18 W HA 0.565 5.218 4.660 -0.011 0.000 0.346 18 W C -0.785 175.714 176.519 -0.034 0.000 1.139 18 W CA -0.561 56.694 57.345 -0.149 0.000 1.139 18 W CB 1.102 30.421 29.460 -0.236 0.000 1.439 18 W HN -0.186 nan 8.180 nan 0.000 0.558 19 Q N 0.310 120.326 119.800 0.360 0.000 2.418 19 Q HA 0.622 4.956 4.340 -0.011 0.000 0.282 19 Q C -1.467 174.681 176.000 0.247 0.000 1.044 19 Q CA -1.421 54.553 55.803 0.286 0.000 0.813 19 Q CB 2.579 31.409 28.738 0.154 0.000 1.428 19 Q HN 0.368 nan 8.270 nan 0.000 0.402 20 K N 0.801 121.305 120.400 0.174 0.000 2.159 20 K HA 0.693 5.006 4.320 -0.011 0.000 0.266 20 K C -0.669 175.937 176.600 0.009 0.000 0.975 20 K CA -0.652 55.667 56.287 0.053 0.000 0.865 20 K CB 1.824 34.319 32.500 -0.008 0.000 1.087 20 K HN 0.675 nan 8.250 nan 0.000 0.446 21 A N 2.291 125.055 122.820 -0.093 0.000 2.425 21 A HA 0.230 4.544 4.320 -0.011 0.000 0.249 21 A C -0.575 177.003 177.584 -0.009 0.000 1.084 21 A CA 0.143 52.118 52.037 -0.103 0.000 0.781 21 A CB 0.183 18.877 19.000 -0.509 0.000 1.019 21 A HN 0.822 nan 8.150 nan 0.000 0.490 22 D N -0.258 120.204 120.400 0.104 0.000 2.886 22 D HA 0.477 5.111 4.640 -0.011 0.000 0.216 22 D C 0.272 176.680 176.300 0.180 0.000 1.256 22 D CA 0.815 54.879 54.000 0.107 0.000 0.844 22 D CB 1.096 41.949 40.800 0.088 0.000 1.669 22 D HN 1.402 nan 8.370 nan 0.000 0.513 23 G N 1.728 110.598 108.800 0.116 0.000 2.137 23 G HA2 -0.130 3.824 3.960 -0.011 0.000 0.237 23 G HA3 -0.130 3.824 3.960 -0.011 0.000 0.237 23 G C -0.383 174.654 174.900 0.229 0.000 1.002 23 G CA 0.850 46.038 45.100 0.147 0.000 0.702 23 G HN 1.070 nan 8.290 nan 0.000 0.515 24 Y N -2.429 117.916 120.300 0.075 0.000 2.677 24 Y HA 0.790 5.338 4.550 -0.004 0.000 0.334 24 Y C -0.491 175.367 175.900 -0.071 0.000 1.196 24 Y CA -1.065 57.047 58.100 0.020 0.000 1.059 24 Y CB 0.657 39.141 38.460 0.040 0.000 1.315 24 Y HN 0.657 nan 8.280 nan 0.000 0.455 25 S N 0.446 116.120 115.700 -0.042 0.000 2.549 25 S HA 0.382 4.846 4.470 -0.011 0.000 0.297 25 S C 0.017 174.549 174.600 -0.113 0.000 1.115 25 S CA -0.670 57.353 58.200 -0.295 0.000 1.059 25 S CB 0.974 64.055 63.200 -0.199 0.000 1.046 25 S HN 0.887 nan 8.310 nan 0.000 0.506 26 N N 2.117 120.598 118.700 -0.365 0.000 2.381 26 N HA 0.127 4.860 4.740 -0.011 0.000 0.182 26 N C 1.007 176.411 175.510 -0.177 0.000 1.025 26 N CA 0.512 53.383 53.050 -0.299 0.000 0.888 26 N CB -0.150 37.729 38.487 -1.013 0.000 0.965 26 N HN 0.912 nan 8.380 nan 0.000 0.438 27 G N 1.150 109.885 108.800 -0.109 0.000 2.568 27 G HA2 -0.387 3.567 3.960 -0.011 0.000 0.222 27 G HA3 -0.387 3.567 3.960 -0.011 0.000 0.222 27 G C 0.190 175.130 174.900 0.066 0.000 1.321 27 G CA 0.251 45.341 45.100 -0.017 0.000 0.893 27 G HN 0.678 nan 8.290 nan 0.000 0.569 28 N N -1.888 116.846 118.700 0.057 0.000 1.211 28 N HA -0.415 4.318 4.740 -0.011 0.000 0.135 28 N C 1.812 177.381 175.510 0.099 0.000 0.603 28 N CA 4.598 57.698 53.050 0.084 0.000 0.964 28 N CB -1.128 37.410 38.487 0.086 0.000 1.307 28 N HN 2.052 nan 8.380 nan 0.000 0.501 29 M N -2.384 117.281 119.600 0.110 0.000 2.618 29 M HA 0.358 4.832 4.480 -0.011 0.000 0.240 29 M C -0.404 175.848 176.300 -0.079 0.000 1.123 29 M CA 0.440 55.755 55.300 0.025 0.000 1.060 29 M CB -0.192 32.429 32.600 0.035 0.000 1.535 29 M HN 0.226 nan 8.290 nan 0.000 0.507 30 F N 2.581 122.435 119.950 -0.160 0.000 2.438 30 F HA 0.255 4.778 4.527 -0.007 0.000 0.360 30 F C 0.734 176.449 175.800 -0.142 0.000 1.118 30 F CA -0.697 57.166 58.000 -0.227 0.000 1.164 30 F CB 0.012 38.717 39.000 -0.492 0.000 1.131 30 F HN 0.149 nan 8.300 nan 0.000 0.527 31 N N 3.728 122.455 118.700 0.045 0.000 2.714 31 N HA 0.258 4.991 4.740 -0.011 0.000 0.298 31 N C -1.368 174.165 175.510 0.037 0.000 1.298 31 N CA -0.158 52.912 53.050 0.035 0.000 1.007 31 N CB -0.004 38.508 38.487 0.043 0.000 1.318 31 N HN 0.591 nan 8.380 nan 0.000 0.516 32 c N -2.477 116.090 118.600 -0.055 0.000 3.312 32 c HA 0.678 5.241 4.570 -0.011 0.000 0.332 32 c C -0.368 173.536 174.090 -0.310 0.000 1.340 32 c CA -0.929 55.344 56.329 -0.092 0.000 1.265 32 c CB 1.118 43.586 42.510 -0.069 0.000 1.563 32 c HN 0.209 nan 8.230 nan 0.000 0.471 33 T N 1.361 115.765 114.554 -0.250 0.000 2.794 33 T HA 0.489 4.832 4.350 -0.011 0.000 0.280 33 T C -0.568 173.968 174.700 -0.272 0.000 0.987 33 T CA 0.123 62.031 62.100 -0.320 0.000 0.993 33 T CB 0.510 69.293 68.868 -0.142 0.000 0.939 33 T HN 0.696 nan 8.240 nan 0.000 0.449 34 W N 3.215 124.379 121.300 -0.227 0.000 2.216 34 W HA 0.428 5.081 4.660 -0.012 0.000 0.326 34 W C 0.815 177.240 176.519 -0.157 0.000 1.319 34 W CA -0.964 56.241 57.345 -0.233 0.000 1.213 34 W CB 0.555 29.748 29.460 -0.445 0.000 1.171 34 W HN 0.126 nan 8.180 nan 0.000 0.557 35 R N 2.054 122.656 120.500 0.170 0.000 2.574 35 R HA 0.356 4.689 4.340 -0.011 0.000 0.288 35 R C 0.576 176.912 176.300 0.061 0.000 1.004 35 R CA -0.639 55.513 56.100 0.086 0.000 0.895 35 R CB 1.437 31.774 30.300 0.062 0.000 1.191 35 R HN 0.659 nan 8.270 nan 0.000 0.444 36 A N 2.252 125.090 122.820 0.031 0.000 1.978 36 A HA -0.201 4.112 4.320 -0.011 0.000 0.220 36 A C 1.246 178.811 177.584 -0.032 0.000 1.170 36 A CA 1.412 53.444 52.037 -0.009 0.000 0.636 36 A CB -0.243 18.752 19.000 -0.007 0.000 0.810 36 A HN 0.630 nan 8.150 nan 0.000 0.448 37 N N 0.517 119.214 118.700 -0.005 0.000 2.520 37 N HA -0.087 4.647 4.740 -0.011 0.000 0.185 37 N C 0.390 175.902 175.510 0.004 0.000 1.068 37 N CA 0.935 53.980 53.050 -0.008 0.000 0.911 37 N CB -0.434 38.060 38.487 0.012 0.000 0.961 37 N HN 0.513 nan 8.380 nan 0.000 0.446 38 N N -0.379 118.335 118.700 0.024 0.000 2.383 38 N HA 0.063 4.797 4.740 -0.011 0.000 0.192 38 N C -0.714 174.806 175.510 0.017 0.000 1.141 38 N CA 0.134 53.215 53.050 0.053 0.000 0.851 38 N CB 0.727 39.278 38.487 0.106 0.000 0.976 38 N HN -0.089 nan 8.380 nan 0.000 0.465 39 V N 0.696 120.576 119.914 -0.056 0.000 2.409 39 V HA 0.573 4.686 4.120 -0.011 0.000 0.290 39 V C -0.416 175.561 176.094 -0.194 0.000 1.017 39 V CA -0.650 61.571 62.300 -0.132 0.000 0.841 39 V CB 1.212 32.928 31.823 -0.179 0.000 1.003 39 V HN 0.222 nan 8.190 nan 0.000 0.426 40 S N 5.524 121.124 115.700 -0.166 0.000 2.638 40 S HA 0.820 5.284 4.470 -0.011 0.000 0.274 40 S C -1.094 173.430 174.600 -0.126 0.000 1.157 40 S CA -1.065 57.040 58.200 -0.158 0.000 0.826 40 S CB 2.243 65.385 63.200 -0.097 0.000 1.139 40 S HN 0.309 nan 8.310 nan 0.000 0.474 41 M N 2.607 122.162 119.600 -0.076 0.000 2.363 41 M HA 0.455 4.929 4.480 -0.011 0.000 0.343 41 M C 0.399 176.696 176.300 -0.004 0.000 1.165 41 M CA -0.338 54.949 55.300 -0.022 0.000 1.046 41 M CB 1.090 33.719 32.600 0.047 0.000 1.648 41 M HN 1.037 nan 8.290 nan 0.000 0.452 42 T N -1.449 113.117 114.554 0.020 0.000 2.927 42 T HA 0.402 4.745 4.350 -0.011 0.000 0.281 42 T C 1.143 175.865 174.700 0.038 0.000 0.998 42 T CA -0.346 61.771 62.100 0.028 0.000 1.019 42 T CB 0.811 69.712 68.868 0.055 0.000 1.061 42 T HN 0.681 nan 8.240 nan 0.000 0.518 43 S N 0.783 116.499 115.700 0.027 0.000 2.447 43 S HA -0.007 4.456 4.470 -0.011 0.000 0.233 43 S C 1.686 176.308 174.600 0.037 0.000 1.006 43 S CA 0.336 58.554 58.200 0.030 0.000 0.957 43 S CB -0.771 62.442 63.200 0.021 0.000 0.773 43 S HN 0.646 nan 8.310 nan 0.000 0.507 44 L N 1.628 122.872 121.223 0.035 0.000 2.645 44 L HA 0.267 4.600 4.340 -0.011 0.000 0.235 44 L C 1.402 178.305 176.870 0.055 0.000 1.150 44 L CA 0.216 55.077 54.840 0.035 0.000 0.911 44 L CB -0.913 41.158 42.059 0.020 0.000 1.077 44 L HN 0.570 nan 8.230 nan 0.000 0.438 45 G N 0.892 109.740 108.800 0.079 0.000 2.289 45 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.280 45 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.280 45 G C -0.232 174.763 174.900 0.160 0.000 1.089 45 G CA -0.075 45.097 45.100 0.120 0.000 0.939 45 G HN 0.510 nan 8.290 nan 0.000 0.499 46 E N -0.905 119.373 120.200 0.130 0.000 2.367 46 E HA 0.654 4.997 4.350 -0.011 0.000 0.273 46 E C 0.051 176.635 176.600 -0.027 0.000 0.903 46 E CA -1.035 55.442 56.400 0.127 0.000 0.764 46 E CB 1.666 31.483 29.700 0.195 0.000 1.252 46 E HN 0.290 nan 8.360 nan 0.000 0.446 47 M N 2.267 121.694 119.600 -0.288 0.000 2.209 47 M HA 0.387 4.861 4.480 -0.011 0.000 0.355 47 M C -0.897 175.317 176.300 -0.142 0.000 1.171 47 M CA -0.386 54.622 55.300 -0.486 0.000 1.069 47 M CB 0.902 32.748 32.600 -1.257 0.000 1.622 47 M HN 0.462 nan 8.290 nan 0.000 0.459 48 R N 5.191 125.612 120.500 -0.131 0.000 2.599 48 R HA 0.655 4.988 4.340 -0.011 0.000 0.295 48 R C -1.928 174.321 176.300 -0.084 0.000 0.963 48 R CA -0.614 55.401 56.100 -0.142 0.000 0.883 48 R CB 1.445 31.612 30.300 -0.221 0.000 1.171 48 R HN 0.825 nan 8.270 nan 0.000 0.450 49 L N 2.666 123.888 121.223 -0.002 0.000 2.317 49 L HA 0.526 4.860 4.340 -0.011 0.000 0.281 49 L C -0.472 176.480 176.870 0.137 0.000 1.024 49 L CA -0.662 54.221 54.840 0.071 0.000 0.810 49 L CB 2.152 44.299 42.059 0.146 0.000 1.240 49 L HN 0.699 nan 8.230 nan 0.000 0.427 50 S N 3.064 118.858 115.700 0.157 0.000 2.599 50 S HA 0.611 5.074 4.470 -0.011 0.000 0.287 50 S C -0.841 173.815 174.600 0.093 0.000 1.105 50 S CA -0.671 57.634 58.200 0.176 0.000 0.899 50 S CB 2.485 65.862 63.200 0.297 0.000 1.100 50 S HN 0.456 nan 8.310 nan 0.000 0.482 51 L N 3.052 124.272 121.223 -0.003 0.000 2.316 51 L HA 0.618 4.952 4.340 -0.011 0.000 0.280 51 L C -0.403 176.484 176.870 0.029 0.000 1.006 51 L CA -0.058 54.789 54.840 0.011 0.000 0.836 51 L CB 1.108 43.126 42.059 -0.070 0.000 1.221 51 L HN 1.001 nan 8.230 nan 0.000 0.418 52 T N -0.072 114.545 114.554 0.105 0.000 2.864 52 T HA 0.523 4.866 4.350 -0.011 0.000 0.289 52 T C -0.604 174.198 174.700 0.171 0.000 1.082 52 T CA -0.771 61.398 62.100 0.116 0.000 1.009 52 T CB 1.995 70.911 68.868 0.079 0.000 1.234 52 T HN 0.360 nan 8.240 nan 0.000 0.526 53 S N 1.094 116.849 115.700 0.092 0.000 2.659 53 S HA 0.568 5.031 4.470 -0.011 0.000 0.312 53 S C -1.926 172.630 174.600 -0.074 0.000 1.114 53 S CA -1.441 56.723 58.200 -0.059 0.000 1.063 53 S CB 1.274 64.394 63.200 -0.132 0.000 0.996 53 S HN 0.694 nan 8.310 nan 0.000 0.478 54 P HA 0.191 nan 4.420 nan 0.000 0.239 54 P C 0.057 177.315 177.300 -0.069 0.000 1.188 54 P CA 0.206 63.269 63.100 -0.061 0.000 0.794 54 P CB 0.164 31.834 31.700 -0.050 0.000 0.937 55 S N -2.236 113.391 115.700 -0.122 0.000 2.636 55 S HA 0.278 4.742 4.470 -0.011 0.000 0.268 55 S C -1.221 173.310 174.600 -0.115 0.000 1.159 55 S CA -0.955 57.200 58.200 -0.076 0.000 0.815 55 S CB 0.333 63.510 63.200 -0.040 0.000 1.130 55 S HN -0.073 nan 8.310 nan 0.000 0.471 56 Y N 2.984 123.201 120.300 -0.140 0.000 2.865 56 Y HA 0.095 4.639 4.550 -0.010 0.000 0.338 56 Y C 1.417 177.209 175.900 -0.181 0.000 1.269 56 Y CA 1.458 59.476 58.100 -0.136 0.000 1.585 56 Y CB -0.707 37.707 38.460 -0.077 0.000 1.224 56 Y HN 0.949 nan 8.280 nan 0.000 0.554 57 N N 3.143 121.337 118.700 -0.844 0.000 2.714 57 N HA -0.284 4.449 4.740 -0.011 0.000 0.250 57 N C -0.944 174.214 175.510 -0.587 0.000 1.117 57 N CA 0.964 53.587 53.050 -0.711 0.000 0.719 57 N CB -0.435 37.601 38.487 -0.751 0.000 1.081 57 N HN 0.615 nan 8.380 nan 0.000 0.557 58 K N 0.068 119.967 120.400 -0.835 0.000 2.316 58 K HA 0.513 4.827 4.320 -0.011 0.000 0.251 58 K C -1.056 174.951 176.600 -0.988 0.000 0.934 58 K CA -0.363 55.566 56.287 -0.596 0.000 0.802 58 K CB 1.110 33.441 32.500 -0.281 0.000 1.171 58 K HN -0.035 nan 8.250 nan 0.000 0.426 59 F N 0.524 120.457 119.950 -0.028 0.000 2.576 59 F HA 0.333 4.853 4.527 -0.012 0.000 0.313 59 F C -0.145 175.626 175.800 -0.049 0.000 1.078 59 F CA -0.962 57.026 58.000 -0.020 0.000 0.921 59 F CB 1.821 40.820 39.000 -0.001 0.000 1.232 59 F HN 0.279 nan 8.300 nan 0.000 0.459 60 D N 1.518 122.007 120.400 0.147 0.000 2.278 60 D HA 0.568 5.201 4.640 -0.011 0.000 0.245 60 D C -0.834 175.527 176.300 0.101 0.000 1.052 60 D CA -0.047 53.998 54.000 0.074 0.000 0.834 60 D CB 1.738 42.573 40.800 0.057 0.000 1.194 60 D HN 0.679 nan 8.370 nan 0.000 0.481 61 c N 0.188 118.846 118.600 0.095 0.000 3.108 61 c HA 1.019 5.583 4.570 -0.011 0.000 0.321 61 c C 0.366 174.703 174.090 0.412 0.000 1.357 61 c CA -0.922 55.534 56.329 0.212 0.000 1.562 61 c CB 1.245 43.854 42.510 0.165 0.000 2.003 61 c HN 0.550 nan 8.230 nan 0.000 0.460 62 G N -0.120 108.959 108.800 0.465 0.000 2.482 62 G HA2 0.671 4.624 3.960 -0.011 0.000 0.317 62 G HA3 0.671 4.624 3.960 -0.011 0.000 0.317 62 G C -1.737 173.241 174.900 0.130 0.000 1.241 62 G CA -0.244 45.040 45.100 0.307 0.000 0.967 62 G HN 1.069 nan 8.290 nan 0.000 0.482 63 E N 0.579 120.648 120.200 -0.217 0.000 2.287 63 E HA 0.288 4.631 4.350 -0.011 0.000 0.274 63 E C -1.511 174.903 176.600 -0.311 0.000 0.896 63 E CA -0.742 55.356 56.400 -0.502 0.000 0.788 63 E CB 1.687 30.576 29.700 -1.351 0.000 1.244 63 E HN 0.405 nan 8.360 nan 0.000 0.408 64 N N 2.900 121.467 118.700 -0.222 0.000 2.399 64 N HA 0.396 5.129 4.740 -0.011 0.000 0.295 64 N C -1.430 174.043 175.510 -0.062 0.000 1.048 64 N CA -0.583 52.396 53.050 -0.119 0.000 0.886 64 N CB 0.824 39.189 38.487 -0.203 0.000 1.185 64 N HN 0.507 nan 8.380 nan 0.000 0.487 65 R N 0.920 121.481 120.500 0.102 0.000 2.740 65 R HA 0.527 4.861 4.340 -0.011 0.000 0.273 65 R C -0.946 175.575 176.300 0.368 0.000 0.998 65 R CA -0.751 55.445 56.100 0.161 0.000 0.900 65 R CB 0.344 30.651 30.300 0.012 0.000 1.223 65 R HN 0.605 nan 8.270 nan 0.000 0.466 66 S N 0.238 116.141 115.700 0.338 0.000 2.593 66 S HA 0.129 4.593 4.470 -0.011 0.000 0.269 66 S C 1.057 175.667 174.600 0.017 0.000 1.334 66 S CA -0.650 57.610 58.200 0.100 0.000 1.015 66 S CB 1.308 64.535 63.200 0.045 0.000 0.912 66 S HN 0.428 nan 8.310 nan 0.000 0.541 67 V N 1.540 121.385 119.914 -0.114 0.000 2.535 67 V HA 0.017 4.131 4.120 -0.011 0.000 0.246 67 V C 1.057 177.082 176.094 -0.115 0.000 1.045 67 V CA 1.342 63.584 62.300 -0.096 0.000 1.058 67 V CB -0.754 30.990 31.823 -0.132 0.000 0.689 67 V HN 0.827 nan 8.190 nan 0.000 0.461 68 Q N -0.262 119.430 119.800 -0.179 0.000 2.207 68 Q HA 0.501 4.834 4.340 -0.011 0.000 0.237 68 Q C 0.050 175.836 176.000 -0.356 0.000 0.998 68 Q CA -0.338 55.287 55.803 -0.296 0.000 0.951 68 Q CB 0.940 29.408 28.738 -0.450 0.000 1.213 68 Q HN 0.441 nan 8.270 nan 0.000 0.499 69 T N -2.077 112.196 114.554 -0.467 0.000 2.925 69 T HA 0.682 5.026 4.350 -0.011 0.000 0.285 69 T C -1.123 173.178 174.700 -0.665 0.000 1.021 69 T CA -0.608 61.289 62.100 -0.337 0.000 1.042 69 T CB 0.483 69.267 68.868 -0.140 0.000 1.037 69 T HN 0.370 nan 8.240 nan 0.000 0.481 70 Y N -0.338 119.960 120.300 -0.003 0.000 2.477 70 Y HA 0.681 5.227 4.550 -0.007 0.000 0.347 70 Y C 0.787 176.723 175.900 0.061 0.000 0.981 70 Y CA -0.899 57.143 58.100 -0.096 0.000 1.033 70 Y CB 2.402 40.648 38.460 -0.355 0.000 1.245 70 Y HN 1.093 nan 8.280 nan 0.000 0.455 71 G N 0.074 108.931 108.800 0.095 0.000 3.039 71 G HA2 0.296 4.249 3.960 -0.011 0.000 0.159 71 G HA3 0.296 4.249 3.960 -0.011 0.000 0.159 71 G C -1.298 173.460 174.900 -0.237 0.000 1.284 71 G CA -0.684 44.266 45.100 -0.250 0.000 0.996 71 G HN 0.428 nan 8.290 nan 0.000 0.592 72 Y N 0.358 120.417 120.300 -0.401 0.000 2.788 72 Y HA 0.386 4.932 4.550 -0.007 0.000 0.341 72 Y C 1.177 177.158 175.900 0.135 0.000 1.258 72 Y CA 1.018 58.932 58.100 -0.309 0.000 1.503 72 Y CB 0.199 38.456 38.460 -0.340 0.000 1.325 72 Y HN 0.950 nan 8.280 nan 0.000 0.614 73 G N 0.659 109.710 108.800 0.419 0.000 2.357 73 G HA2 0.230 4.184 3.960 -0.011 0.000 0.289 73 G HA3 0.230 4.184 3.960 -0.011 0.000 0.289 73 G C -2.371 172.719 174.900 0.316 0.000 1.302 73 G CA -1.233 44.006 45.100 0.231 0.000 0.936 73 G HN 0.596 nan 8.290 nan 0.000 0.513 74 L N 0.353 121.593 121.223 0.029 0.000 2.276 74 L HA 0.800 5.134 4.340 -0.011 0.000 0.286 74 L C -1.179 175.675 176.870 -0.026 0.000 1.061 74 L CA -0.880 54.001 54.840 0.068 0.000 0.807 74 L CB 0.533 42.569 42.059 -0.038 0.000 1.177 74 L HN 0.484 nan 8.230 nan 0.000 0.429 75 Y N 3.612 123.913 120.300 0.001 0.000 2.334 75 Y HA 0.537 5.080 4.550 -0.013 0.000 0.336 75 Y C -0.137 175.706 175.900 -0.094 0.000 0.960 75 Y CA -0.645 57.421 58.100 -0.056 0.000 1.164 75 Y CB 1.245 39.465 38.460 -0.400 0.000 1.155 75 Y HN 0.566 nan 8.280 nan 0.000 0.478 76 E N 2.079 122.332 120.200 0.088 0.000 2.238 76 E HA 0.687 5.030 4.350 -0.011 0.000 0.267 76 E C -1.510 174.957 176.600 -0.222 0.000 0.887 76 E CA -1.117 55.286 56.400 0.005 0.000 0.769 76 E CB 3.240 33.049 29.700 0.182 0.000 1.187 76 E HN 0.324 nan 8.360 nan 0.000 0.416 77 V N 3.208 122.882 119.914 -0.400 0.000 2.668 77 V HA 0.316 4.429 4.120 -0.011 0.000 0.304 77 V C -1.465 174.358 176.094 -0.452 0.000 1.071 77 V CA -0.629 61.353 62.300 -0.530 0.000 0.894 77 V CB 1.888 33.186 31.823 -0.875 0.000 1.008 77 V HN 0.722 nan 8.190 nan 0.000 0.425 78 N N 8.120 126.380 118.700 -0.734 0.000 2.469 78 N HA 0.645 5.378 4.740 -0.011 0.000 0.253 78 N C -0.699 174.758 175.510 -0.089 0.000 0.970 78 N CA -0.245 52.444 53.050 -0.602 0.000 0.940 78 N CB 1.237 38.916 38.487 -1.348 0.000 1.128 78 N HN 0.888 nan 8.380 nan 0.000 0.503 79 M N 1.053 120.750 119.600 0.161 0.000 2.924 79 M HA 0.519 4.992 4.480 -0.011 0.000 0.271 79 M C -1.854 174.396 176.300 -0.082 0.000 1.280 79 M CA -0.990 54.352 55.300 0.070 0.000 0.813 79 M CB 2.280 34.692 32.600 -0.313 0.000 1.658 79 M HN 0.099 nan 8.290 nan 0.000 0.467 80 K N 1.782 121.941 120.400 -0.402 0.000 2.637 80 K HA 0.591 4.905 4.320 -0.011 0.000 0.248 80 K C -2.982 173.348 176.600 -0.451 0.000 0.971 80 K CA -1.452 54.547 56.287 -0.479 0.000 0.858 80 K CB 2.367 34.431 32.500 -0.726 0.000 1.170 80 K HN 0.442 nan 8.250 nan 0.000 0.443 81 P HA 0.179 nan 4.420 nan 0.000 0.276 81 P C -0.869 176.289 177.300 -0.238 0.000 1.261 81 P CA -0.503 62.321 63.100 -0.461 0.000 0.800 81 P CB 0.990 32.278 31.700 -0.686 0.000 1.066 82 A N 1.134 123.861 122.820 -0.157 0.000 2.322 82 A HA 0.365 4.679 4.320 -0.011 0.000 0.269 82 A C 0.153 177.668 177.584 -0.114 0.000 1.094 82 A CA -0.320 51.654 52.037 -0.105 0.000 0.807 82 A CB -0.056 18.885 19.000 -0.099 0.000 1.047 82 A HN 0.533 nan 8.150 nan 0.000 0.487 83 K N 1.988 122.335 120.400 -0.088 0.000 2.425 83 K HA 0.388 4.702 4.320 -0.011 0.000 0.259 83 K C -1.220 175.332 176.600 -0.079 0.000 0.978 83 K CA -0.402 55.836 56.287 -0.083 0.000 0.883 83 K CB 0.382 32.846 32.500 -0.059 0.000 1.110 83 K HN 0.851 nan 8.250 nan 0.000 0.436 84 N N 3.069 121.711 118.700 -0.096 0.000 3.993 84 N HA -0.021 4.712 4.740 -0.011 0.000 0.204 84 N C -1.577 173.873 175.510 -0.100 0.000 1.071 84 N CA -0.469 52.534 53.050 -0.079 0.000 1.076 84 N CB 1.724 40.183 38.487 -0.046 0.000 1.644 84 N HN 0.302 nan 8.380 nan 0.000 0.650 85 V N 2.382 122.247 119.914 -0.081 0.000 2.999 85 V HA 0.366 4.480 4.120 -0.011 0.000 0.307 85 V C 1.583 177.631 176.094 -0.076 0.000 1.084 85 V CA 2.193 64.433 62.300 -0.101 0.000 1.155 85 V CB 0.537 32.308 31.823 -0.086 0.000 0.975 85 V HN 1.058 nan 8.190 nan 0.000 0.490 86 G N 4.344 113.048 108.800 -0.159 0.000 2.168 86 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.263 86 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.263 86 G C 0.019 174.669 174.900 -0.415 0.000 0.977 86 G CA 0.717 45.699 45.100 -0.197 0.000 0.659 86 G HN 1.696 nan 8.290 nan 0.000 0.533 87 I N -3.354 116.931 120.570 -0.475 0.000 3.170 87 I HA 0.931 5.094 4.170 -0.011 0.000 0.312 87 I C -0.377 175.287 176.117 -0.755 0.000 1.085 87 I CA -1.707 59.199 61.300 -0.657 0.000 0.999 87 I CB 2.419 40.111 38.000 -0.514 0.000 1.233 87 I HN -0.024 nan 8.210 nan 0.000 0.467 88 V N 1.444 120.806 119.914 -0.920 0.000 2.808 88 V HA 0.490 4.604 4.120 -0.011 0.000 0.308 88 V C -0.591 175.240 176.094 -0.438 0.000 1.099 88 V CA -0.319 61.508 62.300 -0.788 0.000 0.920 88 V CB 2.189 33.275 31.823 -1.230 0.000 1.014 88 V HN 0.885 nan 8.190 nan 0.000 0.425 89 S N 2.617 118.261 115.700 -0.093 0.000 2.502 89 S HA 0.883 5.346 4.470 -0.011 0.000 0.304 89 S C -0.335 174.483 174.600 0.363 0.000 1.097 89 S CA -0.577 57.708 58.200 0.141 0.000 1.045 89 S CB 1.839 65.083 63.200 0.074 0.000 1.019 89 S HN 1.064 nan 8.310 nan 0.000 0.481 90 S N 1.629 117.644 115.700 0.525 0.000 2.705 90 S HA 0.864 5.328 4.470 -0.011 0.000 0.280 90 S C -1.597 173.507 174.600 0.840 0.000 1.174 90 S CA -0.841 57.748 58.200 0.648 0.000 0.823 90 S CB 1.487 65.041 63.200 0.589 0.000 1.162 90 S HN 0.598 nan 8.310 nan 0.000 0.487 91 F N 2.028 122.401 119.950 0.704 0.000 2.730 91 F HA 0.717 5.239 4.527 -0.008 0.000 0.335 91 F C -1.718 174.543 175.800 0.769 0.000 1.212 91 F CA -0.986 57.409 58.000 0.658 0.000 1.016 91 F CB 1.157 40.526 39.000 0.615 0.000 1.290 91 F HN 0.847 nan 8.300 nan 0.000 0.495 92 F N 1.750 121.599 119.950 -0.168 0.000 2.741 92 F HA 0.805 5.325 4.527 -0.012 0.000 0.313 92 F C -1.293 174.465 175.800 -0.070 0.000 1.153 92 F CA -1.008 56.987 58.000 -0.009 0.000 0.931 92 F CB 0.993 40.106 39.000 0.189 0.000 1.335 92 F HN 0.349 nan 8.300 nan 0.000 0.460 93 T N -0.277 114.347 114.554 0.117 0.000 2.859 93 T HA 0.696 5.039 4.350 -0.011 0.000 0.281 93 T C -1.599 173.263 174.700 0.270 0.000 1.005 93 T CA -0.588 61.536 62.100 0.041 0.000 1.025 93 T CB 1.762 70.597 68.868 -0.054 0.000 0.977 93 T HN 1.016 nan 8.240 nan 0.000 0.458 94 Y N 0.446 120.794 120.300 0.080 0.000 2.552 94 Y HA 0.590 5.132 4.550 -0.013 0.000 0.337 94 Y C -1.004 174.968 175.900 0.119 0.000 1.094 94 Y CA -0.491 57.721 58.100 0.186 0.000 1.028 94 Y CB 2.321 40.953 38.460 0.286 0.000 1.321 94 Y HN 1.052 nan 8.280 nan 0.000 0.456 95 T N 3.126 117.196 114.554 -0.808 0.000 3.012 95 T HA 0.753 5.097 4.350 -0.011 0.000 0.330 95 T C -1.024 173.143 174.700 -0.889 0.000 1.321 95 T CA 0.175 61.918 62.100 -0.596 0.000 1.067 95 T CB 1.109 69.881 68.868 -0.161 0.000 1.235 95 T HN 1.349 nan 8.240 nan 0.000 0.479 96 G N 3.102 111.593 108.800 -0.515 0.000 2.619 96 G HA2 0.602 4.555 3.960 -0.011 0.000 0.305 96 G HA3 0.602 4.555 3.960 -0.011 0.000 0.305 96 G C -2.375 172.471 174.900 -0.090 0.000 1.330 96 G CA -0.779 44.138 45.100 -0.305 0.000 0.789 96 G HN 0.445 nan 8.290 nan 0.000 0.487 97 P HA -0.184 nan 4.420 nan 0.000 0.217 97 P C 2.224 179.512 177.300 -0.020 0.000 1.158 97 P CA 3.140 66.232 63.100 -0.015 0.000 0.887 97 P CB -0.345 31.348 31.700 -0.012 0.000 0.792 98 T N -2.572 111.969 114.554 -0.021 0.000 2.778 98 T HA -0.184 4.159 4.350 -0.011 0.000 0.269 98 T C 1.200 175.892 174.700 -0.013 0.000 1.050 98 T CA 1.661 63.749 62.100 -0.021 0.000 1.137 98 T CB -1.042 67.815 68.868 -0.019 0.000 0.860 98 T HN 0.209 nan 8.240 nan 0.000 0.468 99 D N 1.359 121.754 120.400 -0.008 0.000 2.339 99 D HA 0.247 4.881 4.640 -0.011 0.000 0.217 99 D C 1.393 177.685 176.300 -0.014 0.000 1.050 99 D CA 0.612 54.606 54.000 -0.010 0.000 0.856 99 D CB -0.060 40.734 40.800 -0.010 0.000 0.922 99 D HN 0.647 nan 8.370 nan 0.000 0.518 100 G N 2.233 111.026 108.800 -0.012 0.000 2.225 100 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.264 100 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.264 100 G C 0.410 175.310 174.900 0.000 0.000 1.060 100 G CA 0.743 45.840 45.100 -0.005 0.000 0.833 100 G HN 0.504 nan 8.290 nan 0.000 0.498 101 T N -3.561 110.993 114.554 -0.000 0.000 2.778 101 T HA 0.825 5.168 4.350 -0.011 0.000 0.293 101 T C -3.197 171.522 174.700 0.032 0.000 1.144 101 T CA -1.365 60.742 62.100 0.012 0.000 1.010 101 T CB 2.909 71.777 68.868 0.000 0.000 1.325 101 T HN 0.012 nan 8.240 nan 0.000 0.515 102 P HA 0.240 nan 4.420 nan 0.000 0.274 102 P C -1.202 176.182 177.300 0.140 0.000 1.246 102 P CA -0.404 62.757 63.100 0.101 0.000 0.795 102 P CB 0.284 32.044 31.700 0.099 0.000 1.006 103 W N 2.828 124.104 121.300 -0.040 0.000 2.422 103 W HA 0.238 4.893 4.660 -0.009 0.000 0.349 103 W C -1.325 175.175 176.519 -0.031 0.000 1.062 103 W CA -0.434 56.855 57.345 -0.094 0.000 1.497 103 W CB -0.934 28.502 29.460 -0.040 0.000 1.407 103 W HN 0.203 nan 8.180 nan 0.000 0.393 104 D N 4.140 124.670 120.400 0.217 0.000 2.308 104 D HA 0.275 4.909 4.640 -0.011 0.000 0.242 104 D C -0.773 175.604 176.300 0.129 0.000 1.059 104 D CA -0.057 54.013 54.000 0.117 0.000 0.830 104 D CB 1.578 42.433 40.800 0.091 0.000 1.161 104 D HN 0.483 nan 8.370 nan 0.000 0.494 105 E N 2.157 122.450 120.200 0.155 0.000 2.372 105 E HA 0.514 4.858 4.350 -0.011 0.000 0.279 105 E C -1.542 175.133 176.600 0.125 0.000 0.946 105 E CA -0.658 55.886 56.400 0.240 0.000 0.769 105 E CB 1.554 31.617 29.700 0.606 0.000 1.230 105 E HN 0.305 nan 8.360 nan 0.000 0.442 106 I N 3.236 123.791 120.570 -0.025 0.000 2.466 106 I HA 0.395 4.559 4.170 -0.011 0.000 0.289 106 I C -0.886 175.237 176.117 0.010 0.000 1.026 106 I CA -0.759 60.407 61.300 -0.222 0.000 1.078 106 I CB 1.717 39.137 38.000 -0.966 0.000 1.249 106 I HN 0.434 nan 8.210 nan 0.000 0.429 107 D N 7.107 127.651 120.400 0.239 0.000 2.490 107 D HA 0.612 5.245 4.640 -0.011 0.000 0.232 107 D C -0.630 175.998 176.300 0.548 0.000 1.053 107 D CA -0.348 53.894 54.000 0.404 0.000 0.914 107 D CB 3.265 44.264 40.800 0.332 0.000 1.431 107 D HN 0.263 nan 8.370 nan 0.000 0.483 108 I N 1.253 122.173 120.570 0.583 0.000 2.468 108 I HA 0.185 4.349 4.170 -0.011 0.000 0.284 108 I C -0.717 175.565 176.117 0.274 0.000 1.038 108 I CA -0.370 61.247 61.300 0.529 0.000 1.083 108 I CB 1.627 40.063 38.000 0.727 0.000 1.223 108 I HN 0.111 nan 8.210 nan 0.000 0.443 109 E N 5.623 125.814 120.200 -0.015 0.000 2.272 109 E HA 0.509 4.852 4.350 -0.011 0.000 0.269 109 E C -1.523 174.871 176.600 -0.344 0.000 0.877 109 E CA -0.687 55.696 56.400 -0.029 0.000 0.755 109 E CB 2.698 32.463 29.700 0.108 0.000 1.192 109 E HN 0.255 nan 8.360 nan 0.000 0.422 110 F N 2.322 122.224 119.950 -0.080 0.000 2.361 110 F HA 0.262 4.782 4.527 -0.012 0.000 0.364 110 F C -0.412 175.239 175.800 -0.248 0.000 1.117 110 F CA -0.972 56.927 58.000 -0.169 0.000 1.071 110 F CB 0.613 39.514 39.000 -0.165 0.000 1.188 110 F HN 0.198 nan 8.300 nan 0.000 0.464 111 L N 3.653 124.780 121.223 -0.160 0.000 2.385 111 L HA 0.256 4.589 4.340 -0.011 0.000 0.281 111 L C 1.625 178.358 176.870 -0.229 0.000 1.106 111 L CA 0.115 54.767 54.840 -0.312 0.000 0.856 111 L CB 0.294 42.142 42.059 -0.351 0.000 1.186 111 L HN 0.850 nan 8.230 nan 0.000 0.453 112 G N 3.782 112.420 108.800 -0.269 0.000 2.507 112 G HA2 -0.326 3.627 3.960 -0.011 0.000 0.221 112 G HA3 -0.326 3.627 3.960 -0.011 0.000 0.221 112 G C 1.447 176.245 174.900 -0.169 0.000 1.119 112 G CA 1.077 46.055 45.100 -0.204 0.000 0.751 112 G HN 0.815 nan 8.290 nan 0.000 0.574 113 K N -0.588 119.692 120.400 -0.201 0.000 2.281 113 K HA -0.086 4.227 4.320 -0.011 0.000 0.203 113 K C 0.103 176.630 176.600 -0.121 0.000 1.046 113 K CA 1.452 57.645 56.287 -0.156 0.000 0.938 113 K CB 0.195 32.593 32.500 -0.170 0.000 0.737 113 K HN 0.210 nan 8.250 nan 0.000 0.458 114 D N 0.584 120.911 120.400 -0.122 0.000 2.318 114 D HA 0.020 4.653 4.640 -0.011 0.000 0.233 114 D C -0.331 175.921 176.300 -0.080 0.000 1.348 114 D CA -0.393 53.550 54.000 -0.095 0.000 0.983 114 D CB 1.332 42.073 40.800 -0.098 0.000 1.416 114 D HN 0.182 nan 8.370 nan 0.000 0.558 115 T N -0.763 113.759 114.554 -0.054 0.000 3.252 115 T HA 0.002 4.346 4.350 -0.011 0.000 0.250 115 T C 1.333 176.017 174.700 -0.026 0.000 1.123 115 T CA 0.736 62.828 62.100 -0.014 0.000 1.006 115 T CB -0.354 68.501 68.868 -0.021 0.000 0.992 115 T HN 0.314 nan 8.240 nan 0.000 0.547 116 T N -1.835 112.674 114.554 -0.075 0.000 3.122 116 T HA 0.368 4.711 4.350 -0.011 0.000 0.250 116 T C 0.298 174.884 174.700 -0.191 0.000 1.067 116 T CA -0.507 61.512 62.100 -0.134 0.000 0.966 116 T CB -0.029 68.778 68.868 -0.101 0.000 1.002 116 T HN 0.369 nan 8.240 nan 0.000 0.542 117 K N -0.049 120.256 120.400 -0.157 0.000 2.444 117 K HA 0.779 5.092 4.320 -0.011 0.000 0.252 117 K C -1.818 174.634 176.600 -0.247 0.000 0.993 117 K CA -1.028 55.134 56.287 -0.209 0.000 0.847 117 K CB 3.081 35.466 32.500 -0.192 0.000 1.340 117 K HN -0.000 nan 8.250 nan 0.000 0.446 118 V N 0.950 120.621 119.914 -0.404 0.000 2.971 118 V HA 0.343 4.456 4.120 -0.011 0.000 0.309 118 V C -1.714 173.915 176.094 -0.775 0.000 1.130 118 V CA -0.480 61.431 62.300 -0.649 0.000 0.964 118 V CB 2.117 33.490 31.823 -0.749 0.000 1.029 118 V HN 0.814 nan 8.190 nan 0.000 0.427 119 Q N 3.908 123.283 119.800 -0.708 0.000 2.333 119 Q HA 0.601 4.934 4.340 -0.011 0.000 0.267 119 Q C -2.101 173.576 176.000 -0.538 0.000 1.012 119 Q CA -0.539 54.912 55.803 -0.587 0.000 0.824 119 Q CB 1.766 30.369 28.738 -0.225 0.000 1.290 119 Q HN 0.631 nan 8.270 nan 0.000 0.449 120 F N 2.406 122.113 119.950 -0.404 0.000 2.480 120 F HA 0.623 5.143 4.527 -0.011 0.000 0.329 120 F C 0.339 175.902 175.800 -0.396 0.000 1.091 120 F CA -0.896 56.754 58.000 -0.583 0.000 0.972 120 F CB 1.728 39.881 39.000 -1.412 0.000 1.150 120 F HN 0.612 nan 8.300 nan 0.000 0.467 121 N N 0.701 119.433 118.700 0.054 0.000 3.116 121 N HA 0.561 5.295 4.740 -0.011 0.000 0.244 121 N C -2.038 173.670 175.510 0.330 0.000 1.485 121 N CA -0.741 52.363 53.050 0.090 0.000 0.884 121 N CB 1.942 40.420 38.487 -0.015 0.000 1.415 121 N HN 0.517 nan 8.380 nan 0.000 0.524 122 Y N -1.650 118.652 120.300 0.004 0.000 2.620 122 Y HA 0.631 5.173 4.550 -0.012 0.000 0.331 122 Y C -2.198 173.598 175.900 -0.174 0.000 1.173 122 Y CA -1.026 57.067 58.100 -0.012 0.000 1.076 122 Y CB 0.460 38.885 38.460 -0.059 0.000 1.336 122 Y HN 0.393 nan 8.280 nan 0.000 0.459 123 Y N 0.836 121.113 120.300 -0.038 0.000 2.391 123 Y HA 0.723 5.268 4.550 -0.009 0.000 0.341 123 Y C -0.492 175.323 175.900 -0.141 0.000 0.965 123 Y CA -0.964 56.970 58.100 -0.278 0.000 1.067 123 Y CB 2.817 40.814 38.460 -0.771 0.000 1.199 123 Y HN 0.740 nan 8.280 nan 0.000 0.450 124 T N 3.197 117.765 114.554 0.023 0.000 2.847 124 T HA 0.196 4.540 4.350 -0.011 0.000 0.291 124 T C -0.262 174.459 174.700 0.035 0.000 0.998 124 T CA -0.927 61.218 62.100 0.075 0.000 0.967 124 T CB 0.487 69.439 68.868 0.140 0.000 0.954 124 T HN 0.653 nan 8.240 nan 0.000 0.441 125 N N 2.077 120.811 118.700 0.058 0.000 2.727 125 N HA -0.231 4.503 4.740 -0.011 0.000 0.249 125 N C 1.173 176.714 175.510 0.052 0.000 1.048 125 N CA 1.889 54.984 53.050 0.075 0.000 0.714 125 N CB -1.236 37.295 38.487 0.073 0.000 0.959 125 N HN 1.317 nan 8.380 nan 0.000 0.544 126 G N -2.876 105.906 108.800 -0.030 0.000 2.184 126 G HA2 -0.304 3.650 3.960 -0.011 0.000 0.264 126 G HA3 -0.304 3.650 3.960 -0.011 0.000 0.264 126 G C 0.048 174.819 174.900 -0.214 0.000 0.975 126 G CA 0.421 45.433 45.100 -0.146 0.000 0.642 126 G HN 0.778 nan 8.290 nan 0.000 0.536 127 V N 1.161 120.988 119.914 -0.144 0.000 2.364 127 V HA 0.702 4.816 4.120 -0.011 0.000 0.272 127 V C 1.193 177.083 176.094 -0.340 0.000 1.036 127 V CA 0.359 62.556 62.300 -0.172 0.000 0.880 127 V CB 0.908 32.669 31.823 -0.102 0.000 0.991 127 V HN 0.596 nan 8.190 nan 0.000 0.460 128 G N 2.579 111.031 108.800 -0.580 0.000 3.410 128 G HA2 0.310 4.264 3.960 -0.011 0.000 0.189 128 G HA3 0.310 4.264 3.960 -0.011 0.000 0.189 128 G C 0.264 174.532 174.900 -1.053 0.000 1.404 128 G CA -0.232 44.185 45.100 -1.139 0.000 0.898 128 G HN 0.647 nan 8.290 nan 0.000 0.650 129 N N -0.291 117.906 118.700 -0.839 0.000 2.780 129 N HA -0.151 4.583 4.740 -0.011 0.000 0.248 129 N C -0.168 174.891 175.510 -0.751 0.000 1.102 129 N CA 1.009 53.660 53.050 -0.664 0.000 0.697 129 N CB -1.604 36.571 38.487 -0.520 0.000 1.028 129 N HN 0.718 nan 8.380 nan 0.000 0.554 130 H N -0.530 118.235 119.070 -0.508 0.000 2.486 130 H HA 0.224 4.773 4.556 -0.012 0.000 0.284 130 H C -0.086 175.073 175.328 -0.281 0.000 1.103 130 H CA -0.465 55.335 56.048 -0.412 0.000 1.089 130 H CB 0.441 29.762 29.762 -0.736 0.000 1.603 130 H HN 0.167 nan 8.280 nan 0.000 0.557 131 E N 1.917 121.978 120.200 -0.231 0.000 2.529 131 E HA 0.047 4.391 4.350 -0.011 0.000 0.259 131 E C 0.144 176.605 176.600 -0.232 0.000 0.966 131 E CA 0.416 56.683 56.400 -0.221 0.000 0.937 131 E CB 0.433 29.988 29.700 -0.241 0.000 0.923 131 E HN 0.121 nan 8.360 nan 0.000 0.468 132 K N 3.252 123.465 120.400 -0.312 0.000 2.601 132 K HA 0.374 4.687 4.320 -0.011 0.000 0.249 132 K C -1.700 174.622 176.600 -0.463 0.000 0.966 132 K CA -0.217 55.818 56.287 -0.421 0.000 0.827 132 K CB 0.601 32.651 32.500 -0.750 0.000 1.178 132 K HN 0.449 nan 8.250 nan 0.000 0.437 133 I N 4.513 124.869 120.570 -0.357 0.000 2.331 133 I HA 0.389 4.553 4.170 -0.011 0.000 0.292 133 I C -0.629 175.286 176.117 -0.336 0.000 0.998 133 I CA -0.956 60.130 61.300 -0.357 0.000 1.267 133 I CB 1.687 39.550 38.000 -0.229 0.000 1.386 133 I HN 0.280 nan 8.210 nan 0.000 0.476 134 V N 6.336 126.003 119.914 -0.411 0.000 2.680 134 V HA 0.358 4.471 4.120 -0.011 0.000 0.309 134 V C -0.182 175.770 176.094 -0.236 0.000 1.052 134 V CA -0.955 61.178 62.300 -0.279 0.000 0.908 134 V CB 2.092 33.760 31.823 -0.258 0.000 1.001 134 V HN 0.603 nan 8.190 nan 0.000 0.431 135 N N 3.632 122.238 118.700 -0.157 0.000 2.458 135 N HA 0.316 5.050 4.740 -0.011 0.000 0.270 135 N C 0.753 176.157 175.510 -0.177 0.000 1.102 135 N CA -0.161 52.795 53.050 -0.156 0.000 0.967 135 N CB 1.913 40.337 38.487 -0.105 0.000 1.078 135 N HN 0.548 nan 8.380 nan 0.000 0.471 136 L N 1.099 122.140 121.223 -0.302 0.000 2.270 136 L HA 0.086 4.420 4.340 -0.011 0.000 0.210 136 L C 1.608 178.201 176.870 -0.462 0.000 1.104 136 L CA 0.633 55.162 54.840 -0.518 0.000 0.804 136 L CB -0.200 41.198 42.059 -1.102 0.000 0.937 136 L HN 0.793 nan 8.230 nan 0.000 0.450 137 G N 0.223 108.853 108.800 -0.283 0.000 2.175 137 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.244 137 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.244 137 G C 0.115 175.055 174.900 0.067 0.000 0.982 137 G CA 0.239 45.307 45.100 -0.052 0.000 0.641 137 G HN 0.362 nan 8.290 nan 0.000 0.527 138 F N -1.854 118.096 119.950 0.000 0.000 2.779 138 F HA 0.736 5.256 4.527 -0.011 0.000 0.316 138 F C -1.151 174.644 175.800 -0.010 0.000 1.164 138 F CA -1.885 56.114 58.000 -0.000 0.000 0.924 138 F CB 0.772 39.770 39.000 -0.004 0.000 1.348 138 F HN -0.075 nan 8.300 nan 0.000 0.467 139 D N 1.291 121.882 120.400 0.317 0.000 2.411 139 D HA 0.435 5.069 4.640 -0.011 0.000 0.225 139 D C 1.031 177.529 176.300 0.331 0.000 1.156 139 D CA 0.288 54.402 54.000 0.190 0.000 0.874 139 D CB 1.721 42.586 40.800 0.108 0.000 1.034 139 D HN 0.858 nan 8.370 nan 0.000 0.502 140 A N 3.722 126.711 122.820 0.282 0.000 2.032 140 A HA -0.133 4.181 4.320 -0.011 0.000 0.221 140 A C 1.988 179.619 177.584 0.078 0.000 1.165 140 A CA 1.795 54.021 52.037 0.315 0.000 0.645 140 A CB -0.219 18.909 19.000 0.212 0.000 0.807 140 A HN 0.604 nan 8.150 nan 0.000 0.453 141 A N -0.344 122.479 122.820 0.005 0.000 2.119 141 A HA -0.060 4.254 4.320 -0.011 0.000 0.217 141 A C 1.703 179.257 177.584 -0.050 0.000 1.153 141 A CA 1.260 53.256 52.037 -0.068 0.000 0.692 141 A CB -0.370 18.593 19.000 -0.062 0.000 0.799 141 A HN 0.530 nan 8.150 nan 0.000 0.458 142 N N -0.000 118.709 118.700 0.015 0.000 2.416 142 N HA 0.010 4.743 4.740 -0.011 0.000 0.177 142 N C 0.407 175.898 175.510 -0.030 0.000 1.036 142 N CA 1.083 54.136 53.050 0.005 0.000 0.901 142 N CB 0.121 38.638 38.487 0.050 0.000 0.976 142 N HN 0.603 nan 8.380 nan 0.000 0.444 143 S N -1.563 114.124 115.700 -0.022 0.000 2.643 143 S HA 0.426 4.890 4.470 -0.011 0.000 0.270 143 S C -1.299 173.236 174.600 -0.109 0.000 1.166 143 S CA -0.950 57.197 58.200 -0.088 0.000 0.815 143 S CB 0.992 64.151 63.200 -0.068 0.000 1.139 143 S HN -0.002 nan 8.310 nan 0.000 0.472 144 Y N 0.747 120.984 120.300 -0.104 0.000 2.346 144 Y HA 0.579 5.122 4.550 -0.011 0.000 0.330 144 Y C 0.709 176.425 175.900 -0.305 0.000 1.178 144 Y CA 0.794 58.834 58.100 -0.100 0.000 1.331 144 Y CB 0.715 39.116 38.460 -0.098 0.000 1.253 144 Y HN 0.763 nan 8.280 nan 0.000 0.529 145 H N -1.159 117.944 119.070 0.054 0.000 2.980 145 H HA 0.438 4.988 4.556 -0.011 0.000 0.367 145 H C -0.971 174.172 175.328 -0.309 0.000 1.206 145 H CA -1.023 54.920 56.048 -0.175 0.000 1.126 145 H CB 1.651 31.241 29.762 -0.288 0.000 1.838 145 H HN 0.435 nan 8.280 nan 0.000 0.552 146 T N 2.285 116.691 114.554 -0.245 0.000 2.743 146 T HA 0.343 4.686 4.350 -0.011 0.000 0.292 146 T C -0.948 173.574 174.700 -0.296 0.000 0.972 146 T CA -0.522 61.433 62.100 -0.241 0.000 0.967 146 T CB -0.223 68.612 68.868 -0.056 0.000 0.926 146 T HN 0.261 nan 8.240 nan 0.000 0.459 147 Y N 1.466 121.859 120.300 0.156 0.000 2.409 147 Y HA 0.705 5.248 4.550 -0.011 0.000 0.339 147 Y C 0.351 176.380 175.900 0.214 0.000 1.033 147 Y CA -0.960 57.316 58.100 0.294 0.000 1.094 147 Y CB 1.621 40.336 38.460 0.425 0.000 1.210 147 Y HN 0.813 nan 8.280 nan 0.000 0.456 148 A N 2.718 125.818 122.820 0.467 0.000 2.609 148 A HA 0.868 5.182 4.320 -0.011 0.000 0.291 148 A C -2.006 175.850 177.584 0.453 0.000 1.096 148 A CA -0.755 51.487 52.037 0.342 0.000 0.684 148 A CB 1.237 20.375 19.000 0.230 0.000 1.282 148 A HN 0.708 nan 8.150 nan 0.000 0.412 149 F N -0.185 119.958 119.950 0.321 0.000 2.573 149 F HA 0.715 5.234 4.527 -0.012 0.000 0.316 149 F C -1.173 174.750 175.800 0.205 0.000 1.148 149 F CA -1.260 56.762 58.000 0.038 0.000 0.940 149 F CB 1.607 40.342 39.000 -0.441 0.000 1.214 149 F HN 0.389 nan 8.300 nan 0.000 0.448 150 D N 3.791 124.410 120.400 0.365 0.000 2.412 150 D HA 0.138 4.772 4.640 -0.011 0.000 0.224 150 D C -1.619 174.905 176.300 0.373 0.000 1.093 150 D CA -0.038 54.184 54.000 0.369 0.000 0.850 150 D CB 0.637 41.622 40.800 0.307 0.000 1.046 150 D HN 0.657 nan 8.370 nan 0.000 0.507 151 W N 6.067 127.564 121.300 0.329 0.000 2.311 151 W HA 0.338 4.988 4.660 -0.015 0.000 0.317 151 W C -1.008 175.692 176.519 0.302 0.000 1.065 151 W CA -0.649 56.862 57.345 0.277 0.000 1.364 151 W CB 0.271 29.979 29.460 0.413 0.000 1.233 151 W HN 0.261 nan 8.180 nan 0.000 0.409 152 Q N 6.500 126.455 119.800 0.260 0.000 2.359 152 Q HA 0.337 4.670 4.340 -0.011 0.000 0.275 152 Q C -1.552 174.246 176.000 -0.337 0.000 1.082 152 Q CA -2.015 53.697 55.803 -0.151 0.000 0.849 152 Q CB 1.190 29.868 28.738 -0.100 0.000 1.377 152 Q HN 0.167 nan 8.270 nan 0.000 0.452 153 P HA -0.133 nan 4.420 nan 0.000 0.216 153 P C 0.322 177.550 177.300 -0.121 0.000 1.153 153 P CA 1.584 64.348 63.100 -0.559 0.000 0.858 153 P CB 0.377 31.751 31.700 -0.544 0.000 0.789 154 N N -1.198 117.436 118.700 -0.109 0.000 2.234 154 N HA 0.109 4.842 4.740 -0.011 0.000 0.227 154 N C 0.010 175.498 175.510 -0.037 0.000 1.151 154 N CA 0.274 53.298 53.050 -0.043 0.000 0.865 154 N CB 0.635 39.096 38.487 -0.044 0.000 1.066 154 N HN 0.198 nan 8.380 nan 0.000 0.515 155 S N -0.400 115.282 115.700 -0.031 0.000 2.578 155 S HA 0.570 5.033 4.470 -0.011 0.000 0.272 155 S C -1.538 173.022 174.600 -0.067 0.000 1.145 155 S CA -0.846 57.317 58.200 -0.062 0.000 0.835 155 S CB 1.234 64.399 63.200 -0.058 0.000 1.104 155 S HN 0.019 nan 8.310 nan 0.000 0.458 156 I N 1.189 121.633 120.570 -0.210 0.000 2.499 156 I HA 0.498 4.662 4.170 -0.011 0.000 0.288 156 I C -0.733 175.113 176.117 -0.451 0.000 1.048 156 I CA -0.568 60.485 61.300 -0.412 0.000 1.062 156 I CB 2.246 39.746 38.000 -0.833 0.000 1.238 156 I HN 0.575 nan 8.210 nan 0.000 0.426 157 K N 5.959 126.132 120.400 -0.378 0.000 2.345 157 K HA 0.484 4.798 4.320 -0.011 0.000 0.255 157 K C -1.564 174.816 176.600 -0.366 0.000 0.934 157 K CA -0.674 55.436 56.287 -0.295 0.000 0.801 157 K CB 2.337 34.737 32.500 -0.168 0.000 1.137 157 K HN 0.432 nan 8.250 nan 0.000 0.424 158 W N 3.069 124.144 121.300 -0.376 0.000 2.520 158 W HA 0.340 4.993 4.660 -0.012 0.000 0.323 158 W C -0.598 175.673 176.519 -0.412 0.000 1.062 158 W CA -0.553 56.566 57.345 -0.377 0.000 1.215 158 W CB 1.276 30.117 29.460 -1.032 0.000 1.340 158 W HN 0.503 nan 8.180 nan 0.000 0.516 159 Y N 0.381 120.842 120.300 0.267 0.000 2.545 159 Y HA 0.507 5.050 4.550 -0.012 0.000 0.348 159 Y C -0.161 175.940 175.900 0.335 0.000 1.002 159 Y CA -1.274 56.986 58.100 0.266 0.000 1.039 159 Y CB 1.620 40.194 38.460 0.190 0.000 1.271 159 Y HN -0.078 nan 8.280 nan 0.000 0.467 160 V N 2.460 122.654 119.914 0.466 0.000 2.380 160 V HA 0.257 4.371 4.120 -0.011 0.000 0.286 160 V C -0.899 175.351 176.094 0.260 0.000 1.015 160 V CA -1.098 61.417 62.300 0.359 0.000 0.834 160 V CB 1.065 33.142 31.823 0.424 0.000 1.009 160 V HN 0.924 nan 8.190 nan 0.000 0.428 161 D N 4.450 124.938 120.400 0.146 0.000 2.723 161 D HA -0.191 4.443 4.640 -0.011 0.000 0.236 161 D C 1.365 177.754 176.300 0.148 0.000 1.138 161 D CA 1.782 55.859 54.000 0.129 0.000 0.676 161 D CB -1.070 39.822 40.800 0.153 0.000 1.069 161 D HN 1.358 nan 8.370 nan 0.000 0.430 162 G N -0.997 107.899 108.800 0.160 0.000 2.234 162 G HA2 -0.347 3.607 3.960 -0.011 0.000 0.260 162 G HA3 -0.347 3.607 3.960 -0.011 0.000 0.260 162 G C 0.145 175.212 174.900 0.278 0.000 0.987 162 G CA 0.399 45.573 45.100 0.123 0.000 0.625 162 G HN 0.399 nan 8.290 nan 0.000 0.532 163 Q N 0.169 120.168 119.800 0.331 0.000 2.274 163 Q HA 0.561 4.895 4.340 -0.011 0.000 0.256 163 Q C 0.305 176.528 176.000 0.372 0.000 0.927 163 Q CA -0.761 55.239 55.803 0.327 0.000 0.939 163 Q CB 1.879 30.760 28.738 0.237 0.000 1.201 163 Q HN 0.518 nan 8.270 nan 0.000 0.426 164 L N 3.479 124.866 121.223 0.272 0.000 2.477 164 L HA -0.022 4.312 4.340 -0.011 0.000 0.272 164 L C 0.646 177.542 176.870 0.043 0.000 1.157 164 L CA 0.702 55.502 54.840 -0.067 0.000 0.889 164 L CB 0.355 42.359 42.059 -0.091 0.000 1.158 164 L HN 0.384 nan 8.230 nan 0.000 0.473 165 K N 3.000 123.441 120.400 0.068 0.000 2.370 165 K HA 0.202 4.515 4.320 -0.011 0.000 0.194 165 K C -0.319 176.465 176.600 0.307 0.000 1.070 165 K CA 0.168 56.594 56.287 0.231 0.000 0.998 165 K CB 0.179 32.922 32.500 0.405 0.000 0.911 165 K HN 0.780 nan 8.250 nan 0.000 0.533 166 H N -0.909 118.229 119.070 0.113 0.000 3.094 166 H HA 0.345 4.894 4.556 -0.011 0.000 0.335 166 H C -1.618 173.840 175.328 0.216 0.000 1.254 166 H CA -0.318 55.827 56.048 0.162 0.000 1.240 166 H CB 1.396 31.277 29.762 0.198 0.000 1.936 166 H HN -0.128 nan 8.280 nan 0.000 0.536 167 T N 2.821 117.112 114.554 -0.439 0.000 2.893 167 T HA 0.814 5.157 4.350 -0.011 0.000 0.293 167 T C -0.969 173.499 174.700 -0.387 0.000 1.027 167 T CA -0.160 61.769 62.100 -0.286 0.000 0.988 167 T CB 1.454 70.235 68.868 -0.145 0.000 1.043 167 T HN 0.771 nan 8.240 nan 0.000 0.461 168 A N 1.260 123.984 122.820 -0.161 0.000 2.371 168 A HA 0.736 5.049 4.320 -0.011 0.000 0.311 168 A C 0.767 178.286 177.584 -0.107 0.000 1.068 168 A CA -0.644 51.346 52.037 -0.079 0.000 0.744 168 A CB 1.106 20.095 19.000 -0.018 0.000 1.239 168 A HN 0.923 nan 8.150 nan 0.000 0.435 169 T N -2.031 112.500 114.554 -0.039 0.000 3.058 169 T HA 0.270 4.614 4.350 -0.011 0.000 0.278 169 T C 0.433 175.135 174.700 0.004 0.000 0.974 169 T CA 0.725 62.806 62.100 -0.031 0.000 0.893 169 T CB -0.426 68.433 68.868 -0.015 0.000 1.138 169 T HN 0.932 nan 8.240 nan 0.000 0.529 170 T N 0.298 114.879 114.554 0.045 0.000 2.855 170 T HA 0.545 4.888 4.350 -0.011 0.000 0.281 170 T C -0.219 174.551 174.700 0.116 0.000 1.007 170 T CA -0.657 61.491 62.100 0.080 0.000 1.009 170 T CB 1.647 70.578 68.868 0.105 0.000 0.983 170 T HN 0.203 nan 8.240 nan 0.000 0.455 171 Q N 0.841 120.707 119.800 0.109 0.000 2.452 171 Q HA -0.132 4.201 4.340 -0.011 0.000 0.318 171 Q C -0.504 175.592 176.000 0.160 0.000 1.386 171 Q CA 0.032 55.918 55.803 0.138 0.000 0.872 171 Q CB -0.914 27.924 28.738 0.165 0.000 1.151 171 Q HN 0.623 nan 8.270 nan 0.000 0.417 172 I N 1.530 122.153 120.570 0.088 0.000 2.556 172 I HA 0.149 4.312 4.170 -0.011 0.000 0.284 172 I C -1.539 174.685 176.117 0.178 0.000 1.114 172 I CA -1.868 59.459 61.300 0.046 0.000 1.418 172 I CB -0.180 37.857 38.000 0.061 0.000 1.394 172 I HN 0.065 nan 8.210 nan 0.000 0.552 173 P HA 0.111 nan 4.420 nan 0.000 0.268 173 P C -0.204 177.417 177.300 0.535 0.000 1.208 173 P CA -0.017 63.221 63.100 0.229 0.000 0.777 173 P CB 0.668 32.357 31.700 -0.017 0.000 0.875 174 Q N -0.765 119.286 119.800 0.417 0.000 2.288 174 Q HA 0.103 4.436 4.340 -0.011 0.000 0.256 174 Q C -0.149 175.990 176.000 0.231 0.000 0.835 174 Q CA 0.312 56.330 55.803 0.358 0.000 0.958 174 Q CB 0.307 29.185 28.738 0.233 0.000 1.125 174 Q HN 0.430 nan 8.270 nan 0.000 0.513 175 T N 3.943 118.650 114.554 0.254 0.000 2.780 175 T HA 0.260 4.604 4.350 -0.011 0.000 0.294 175 T C -2.491 172.363 174.700 0.257 0.000 0.949 175 T CA -1.251 60.950 62.100 0.168 0.000 1.074 175 T CB 0.882 69.816 68.868 0.109 0.000 0.910 175 T HN -0.056 nan 8.240 nan 0.000 0.501 176 P HA 0.338 nan 4.420 nan 0.000 0.265 176 P C 0.143 177.544 177.300 0.169 0.000 1.193 176 P CA -0.007 63.193 63.100 0.167 0.000 0.765 176 P CB 0.534 32.236 31.700 0.003 0.000 0.823 177 G N 1.620 110.566 108.800 0.243 0.000 2.818 177 G HA2 0.501 4.455 3.960 -0.011 0.000 0.286 177 G HA3 0.501 4.455 3.960 -0.011 0.000 0.286 177 G C -1.158 173.866 174.900 0.207 0.000 1.364 177 G CA -0.858 44.337 45.100 0.159 0.000 0.938 177 G HN 0.264 nan 8.290 nan 0.000 0.490 178 K N -0.284 120.217 120.400 0.169 0.000 2.154 178 K HA 0.379 4.693 4.320 -0.011 0.000 0.264 178 K C -0.264 176.433 176.600 0.162 0.000 1.008 178 K CA -0.244 56.158 56.287 0.191 0.000 0.937 178 K CB 1.725 34.301 32.500 0.125 0.000 1.002 178 K HN 0.252 nan 8.250 nan 0.000 0.469 179 I N 3.622 124.322 120.570 0.217 0.000 2.395 179 I HA 0.165 4.328 4.170 -0.011 0.000 0.289 179 I C 0.048 176.156 176.117 -0.015 0.000 1.023 179 I CA 0.151 61.516 61.300 0.108 0.000 1.350 179 I CB 0.603 38.783 38.000 0.300 0.000 1.409 179 I HN 0.392 nan 8.210 nan 0.000 0.507 180 M N 6.752 126.100 119.600 -0.420 0.000 2.593 180 M HA 0.609 5.083 4.480 -0.011 0.000 0.290 180 M C -1.307 174.724 176.300 -0.447 0.000 1.244 180 M CA -0.747 54.226 55.300 -0.545 0.000 0.857 180 M CB 2.657 34.667 32.600 -0.984 0.000 1.738 180 M HN 0.368 nan 8.290 nan 0.000 0.461 181 M N 2.485 121.970 119.600 -0.193 0.000 2.378 181 M HA 0.498 4.972 4.480 -0.011 0.000 0.289 181 M C -1.152 175.212 176.300 0.107 0.000 1.136 181 M CA -0.487 54.834 55.300 0.035 0.000 0.917 181 M CB 2.199 34.596 32.600 -0.337 0.000 1.669 181 M HN 0.726 nan 8.290 nan 0.000 0.461 182 N N 1.912 120.842 118.700 0.384 0.000 2.708 182 N HA 0.839 5.572 4.740 -0.011 0.000 0.257 182 N C -2.268 173.558 175.510 0.525 0.000 1.373 182 N CA -0.922 52.368 53.050 0.400 0.000 0.843 182 N CB 1.634 40.338 38.487 0.362 0.000 1.503 182 N HN 0.655 nan 8.380 nan 0.000 0.504 183 L N 0.576 122.128 121.223 0.548 0.000 2.476 183 L HA 0.828 5.162 4.340 -0.011 0.000 0.269 183 L C -1.827 175.324 176.870 0.468 0.000 0.965 183 L CA -0.304 54.747 54.840 0.351 0.000 0.845 183 L CB 0.923 43.109 42.059 0.212 0.000 1.259 183 L HN 0.788 nan 8.230 nan 0.000 0.403 184 W N 3.186 124.531 121.300 0.075 0.000 3.066 184 W HA 0.466 5.122 4.660 -0.007 0.000 0.330 184 W C -1.684 174.653 176.519 -0.304 0.000 1.253 184 W CA -0.868 56.443 57.345 -0.057 0.000 1.187 184 W CB 0.985 30.511 29.460 0.111 0.000 1.434 184 W HN 0.782 nan 8.180 nan 0.000 0.572 185 N N 0.648 119.205 118.700 -0.238 0.000 2.399 185 N HA 0.642 5.376 4.740 -0.011 0.000 0.295 185 N C -0.166 175.218 175.510 -0.210 0.000 1.048 185 N CA -0.552 52.130 53.050 -0.613 0.000 0.886 185 N CB 2.392 40.075 38.487 -1.340 0.000 1.185 185 N HN 0.702 nan 8.380 nan 0.000 0.487 186 G N -0.031 108.620 108.800 -0.248 0.000 2.521 186 G HA2 0.739 4.692 3.960 -0.011 0.000 0.323 186 G HA3 0.739 4.692 3.960 -0.011 0.000 0.323 186 G C -1.237 173.651 174.900 -0.020 0.000 1.211 186 G CA -0.974 44.123 45.100 -0.004 0.000 0.979 186 G HN 0.834 nan 8.290 nan 0.000 0.490 187 A N -1.706 121.134 122.820 0.035 0.000 2.486 187 A HA 0.736 5.049 4.320 -0.011 0.000 0.300 187 A C 0.635 178.252 177.584 0.055 0.000 1.048 187 A CA 0.376 52.435 52.037 0.037 0.000 0.696 187 A CB 1.193 20.216 19.000 0.040 0.000 1.278 187 A HN 2.540 nan 8.150 nan 0.000 0.405 188 G N 0.053 108.882 108.800 0.049 0.000 2.162 188 G HA2 -0.053 3.900 3.960 -0.011 0.000 0.260 188 G HA3 -0.053 3.900 3.960 -0.011 0.000 0.260 188 G C 0.584 175.531 174.900 0.078 0.000 0.976 188 G CA 0.911 46.044 45.100 0.055 0.000 0.655 188 G HN 2.272 nan 8.290 nan 0.000 0.533 189 V N -3.061 116.912 119.914 0.099 0.000 2.841 189 V HA 0.464 4.577 4.120 -0.011 0.000 0.363 189 V C 1.151 177.316 176.094 0.118 0.000 1.330 189 V CA 0.459 62.857 62.300 0.164 0.000 1.207 189 V CB 0.539 32.561 31.823 0.332 0.000 1.318 189 V HN -0.021 nan 8.190 nan 0.000 0.603 190 D N 1.384 121.818 120.400 0.056 0.000 2.190 190 D HA -0.200 4.434 4.640 -0.011 0.000 0.200 190 D C 1.808 178.124 176.300 0.027 0.000 0.992 190 D CA 1.995 56.005 54.000 0.018 0.000 0.854 190 D CB 0.225 41.028 40.800 0.006 0.000 0.936 190 D HN 0.755 nan 8.370 nan 0.000 0.462 191 E N -1.049 119.188 120.200 0.062 0.000 2.106 191 E HA -0.164 4.180 4.350 -0.011 0.000 0.192 191 E C 1.749 178.419 176.600 0.117 0.000 0.984 191 E CA 0.714 57.152 56.400 0.064 0.000 0.806 191 E CB 0.005 29.738 29.700 0.056 0.000 0.750 191 E HN 0.319 nan 8.360 nan 0.000 0.458 192 W N 0.694 121.957 121.300 -0.062 0.000 2.452 192 W HA -0.020 4.633 4.660 -0.012 0.000 0.313 192 W C 1.510 177.970 176.519 -0.099 0.000 1.176 192 W CA 1.188 58.487 57.345 -0.077 0.000 1.350 192 W CB -0.424 28.997 29.460 -0.065 0.000 1.148 192 W HN -0.004 nan 8.180 nan 0.000 0.498 193 L N 0.604 121.654 121.223 -0.287 0.000 2.554 193 L HA 0.393 4.727 4.340 -0.011 0.000 0.225 193 L C 1.089 177.793 176.870 -0.278 0.000 1.104 193 L CA 0.427 54.965 54.840 -0.503 0.000 0.866 193 L CB -1.025 40.641 42.059 -0.655 0.000 1.047 193 L HN 0.151 nan 8.230 nan 0.000 0.468 194 G N 0.174 108.884 108.800 -0.150 0.000 2.699 194 G HA2 -0.190 3.764 3.960 -0.011 0.000 0.686 194 G HA3 -0.190 3.764 3.960 -0.011 0.000 0.686 194 G C -0.475 174.373 174.900 -0.087 0.000 1.301 194 G CA -0.649 44.388 45.100 -0.106 0.000 0.816 194 G HN 0.055 nan 8.290 nan 0.000 0.595 195 S N 0.437 116.102 115.700 -0.059 0.000 2.489 195 S HA 0.443 4.907 4.470 -0.011 0.000 0.277 195 S C 0.019 174.601 174.600 -0.030 0.000 1.230 195 S CA -0.405 57.771 58.200 -0.040 0.000 1.053 195 S CB 1.209 64.385 63.200 -0.039 0.000 0.955 195 S HN 0.978 nan 8.310 nan 0.000 0.488 196 Y N 4.128 124.325 120.300 -0.172 0.000 2.620 196 Y HA 0.011 4.555 4.550 -0.010 0.000 0.330 196 Y C 1.260 177.051 175.900 -0.182 0.000 1.186 196 Y CA -0.557 57.411 58.100 -0.220 0.000 1.467 196 Y CB 0.143 38.422 38.460 -0.301 0.000 1.262 196 Y HN 0.814 nan 8.280 nan 0.000 0.550 197 N N 3.191 121.491 118.700 -0.666 0.000 2.235 197 N HA 0.205 4.939 4.740 -0.011 0.000 0.209 197 N C 0.999 176.062 175.510 -0.745 0.000 1.122 197 N CA 0.281 52.993 53.050 -0.564 0.000 0.845 197 N CB 0.200 38.513 38.487 -0.289 0.000 1.004 197 N HN 0.928 nan 8.380 nan 0.000 0.499 198 G N 0.443 108.312 108.800 -1.550 0.000 2.168 198 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.263 198 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.263 198 G C 0.059 174.759 174.900 -0.335 0.000 0.977 198 G CA 0.290 44.871 45.100 -0.864 0.000 0.659 198 G HN 0.266 nan 8.290 nan 0.000 0.533 199 V N 1.834 121.532 119.914 -0.360 0.000 2.572 199 V HA 0.575 4.688 4.120 -0.011 0.000 0.291 199 V C 0.942 177.061 176.094 0.041 0.000 1.039 199 V CA 1.021 63.267 62.300 -0.091 0.000 1.055 199 V CB 1.044 32.814 31.823 -0.088 0.000 0.969 199 V HN 1.010 nan 8.190 nan 0.000 0.482 200 T N 3.796 118.378 114.554 0.047 0.000 2.868 200 T HA 0.716 5.059 4.350 -0.011 0.000 0.306 200 T C -2.868 171.819 174.700 -0.021 0.000 1.224 200 T CA -1.352 60.769 62.100 0.035 0.000 1.012 200 T CB 2.088 71.037 68.868 0.134 0.000 1.221 200 T HN 0.500 nan 8.240 nan 0.000 0.499 201 P HA 0.688 nan 4.420 nan 0.000 0.282 201 P C -1.209 175.807 177.300 -0.473 0.000 1.259 201 P CA -0.794 62.155 63.100 -0.251 0.000 0.826 201 P CB 0.931 32.453 31.700 -0.297 0.000 1.064 202 L N 1.415 122.307 121.223 -0.553 0.000 2.370 202 L HA 0.513 4.846 4.340 -0.011 0.000 0.266 202 L C -0.870 175.634 176.870 -0.610 0.000 1.002 202 L CA -0.877 53.675 54.840 -0.480 0.000 0.818 202 L CB 1.564 43.498 42.059 -0.210 0.000 1.325 202 L HN 0.346 nan 8.230 nan 0.000 0.418 203 Y N 0.619 120.898 120.300 -0.035 0.000 2.512 203 Y HA 0.750 5.293 4.550 -0.011 0.000 0.348 203 Y C -0.073 175.734 175.900 -0.154 0.000 0.990 203 Y CA -1.072 56.960 58.100 -0.113 0.000 1.033 203 Y CB 2.211 40.584 38.460 -0.145 0.000 1.259 203 Y HN 0.520 nan 8.280 nan 0.000 0.461 204 A N 1.688 124.481 122.820 -0.044 0.000 2.330 204 A HA 0.779 5.092 4.320 -0.011 0.000 0.313 204 A C -1.703 175.746 177.584 -0.225 0.000 1.124 204 A CA -0.628 51.353 52.037 -0.092 0.000 0.774 204 A CB 0.315 19.346 19.000 0.052 0.000 1.198 204 A HN 0.891 nan 8.150 nan 0.000 0.465 205 H N 0.240 119.228 119.070 -0.138 0.000 2.524 205 H HA 0.582 5.132 4.556 -0.010 0.000 0.353 205 H C -1.677 173.558 175.328 -0.155 0.000 1.136 205 H CA -0.010 56.026 56.048 -0.019 0.000 1.193 205 H CB 1.401 31.200 29.762 0.061 0.000 1.558 205 H HN 0.610 nan 8.280 nan 0.000 0.515 206 Y N 1.304 121.723 120.300 0.198 0.000 2.328 206 Y HA 0.151 4.695 4.550 -0.009 0.000 0.333 206 Y C 1.002 177.045 175.900 0.239 0.000 0.958 206 Y CA -0.816 57.398 58.100 0.190 0.000 1.167 206 Y CB 1.040 39.545 38.460 0.076 0.000 1.151 206 Y HN 0.643 nan 8.280 nan 0.000 0.470 207 N N 3.264 122.143 118.700 0.298 0.000 2.220 207 N HA -0.015 4.718 4.740 -0.011 0.000 0.182 207 N C -0.667 175.096 175.510 0.421 0.000 1.023 207 N CA 1.047 54.177 53.050 0.135 0.000 0.856 207 N CB 0.391 38.638 38.487 -0.400 0.000 0.997 207 N HN 0.716 nan 8.380 nan 0.000 0.429 208 W N -1.279 120.178 121.300 0.261 0.000 3.153 208 W HA 0.575 5.227 4.660 -0.012 0.000 0.316 208 W C -1.950 174.624 176.519 0.092 0.000 1.255 208 W CA -0.814 56.581 57.345 0.083 0.000 1.192 208 W CB 0.392 29.863 29.460 0.019 0.000 1.400 208 W HN -0.366 nan 8.180 nan 0.000 0.568 209 V N 2.227 122.326 119.914 0.308 0.000 2.789 209 V HA 0.708 4.822 4.120 -0.011 0.000 0.311 209 V C -0.643 175.635 176.094 0.306 0.000 1.073 209 V CA -0.864 61.610 62.300 0.290 0.000 0.921 209 V CB 2.114 34.160 31.823 0.371 0.000 1.009 209 V HN 0.606 nan 8.190 nan 0.000 0.426 210 R N 2.407 123.036 120.500 0.216 0.000 2.584 210 R HA 0.574 4.908 4.340 -0.011 0.000 0.276 210 R C -2.376 173.768 176.300 -0.259 0.000 1.046 210 R CA -0.636 55.447 56.100 -0.029 0.000 0.906 210 R CB 2.023 32.469 30.300 0.243 0.000 1.215 210 R HN 0.740 nan 8.270 nan 0.000 0.449 211 Y N 2.225 122.038 120.300 -0.811 0.000 2.338 211 Y HA 0.454 4.999 4.550 -0.008 0.000 0.333 211 Y C -1.509 174.100 175.900 -0.485 0.000 0.968 211 Y CA -0.446 57.199 58.100 -0.759 0.000 1.123 211 Y CB 2.280 40.151 38.460 -0.981 0.000 1.165 211 Y HN 0.521 nan 8.280 nan 0.000 0.452 212 T N 7.124 121.055 114.554 -1.039 0.000 2.842 212 T HA 0.258 4.602 4.350 -0.011 0.000 0.308 212 T C -0.450 173.655 174.700 -0.993 0.000 1.041 212 T CA -0.845 60.762 62.100 -0.821 0.000 0.964 212 T CB 0.603 69.228 68.868 -0.406 0.000 0.972 212 T HN 0.641 nan 8.240 nan 0.000 0.460 213 K N 2.751 122.595 120.400 -0.926 0.000 2.440 213 K HA 0.125 4.438 4.320 -0.011 0.000 0.270 213 K C 0.572 177.054 176.600 -0.197 0.000 0.980 213 K CA -0.385 55.626 56.287 -0.460 0.000 0.953 213 K CB 0.522 32.953 32.500 -0.115 0.000 0.925 213 K HN 0.296 nan 8.250 nan 0.000 0.497 214 R N 0.000 120.474 120.500 -0.043 0.000 2.786 214 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 214 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 214 R CB 0.000 30.333 30.300 0.055 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535