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 1o6y_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSHLSDRYE LGEILGFGGM SEVHLARDLR LHRDVAVKVL RADLARDPSF DATA SEQUENCE YLRFRREAQN AAALNHPAIV AVYDTGEAET PAGPLPYIVM EYVDGVTLRD DATA SEQUENCE IVHTEGPMTP KRAIEVIADA CQALNFSHQN GIIHRDVKPA NIMISATNAV DATA SEQUENCE KVMDFGIARA IXXXXXXXXX XXXXXXXAQY LSPEQARGDS VDARSDVYSL DATA SEQUENCE GCVLYEVLTG EPPFTGDSPV SVAYQHVRED PIPPSARHEG LSADLDAVVL DATA SEQUENCE KALAKNPENR YQTAAEMRAD LVRVHNG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.668 174.700 -0.053 0.000 1.109 3 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 4 P HA 0.510 nan 4.420 nan 0.000 0.277 4 P C 0.978 178.228 177.300 -0.083 0.000 1.271 4 P CA -0.591 62.482 63.100 -0.045 0.000 0.795 4 P CB 0.613 32.305 31.700 -0.015 0.000 1.101 5 S N -1.506 114.174 115.700 -0.033 0.000 2.356 5 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 5 S C 0.495 174.954 174.600 -0.234 0.000 1.032 5 S CA 0.908 59.066 58.200 -0.070 0.000 1.005 5 S CB -0.382 62.892 63.200 0.124 0.000 0.867 5 S HN 0.436 nan 8.310 nan 0.000 0.449 6 H N -0.792 118.235 119.070 -0.073 0.000 2.821 6 H HA 0.438 4.994 4.556 0.000 0.000 0.373 6 H C -1.121 174.160 175.328 -0.079 0.000 1.165 6 H CA -0.729 55.278 56.048 -0.068 0.000 1.154 6 H CB 1.271 31.002 29.762 -0.050 0.000 1.765 6 H HN 0.132 nan 8.280 nan 0.000 0.549 7 L N 1.135 122.370 121.223 0.020 0.000 2.296 7 L HA 0.174 4.514 4.340 -0.000 0.000 0.286 7 L C 0.510 177.398 176.870 0.030 0.000 1.023 7 L CA -0.540 54.257 54.840 -0.072 0.000 0.812 7 L CB 1.728 43.526 42.059 -0.435 0.000 1.223 7 L HN 0.803 nan 8.230 nan 0.000 0.421 8 S N 1.212 116.959 115.700 0.079 0.000 3.521 8 S HA -0.212 4.258 4.470 -0.000 0.000 0.328 8 S C 0.361 174.977 174.600 0.028 0.000 1.165 8 S CA 1.046 59.309 58.200 0.105 0.000 0.941 8 S CB -1.150 62.181 63.200 0.217 0.000 0.951 8 S HN 1.020 nan 8.310 nan 0.000 0.539 9 D N -1.238 119.166 120.400 0.006 0.000 2.837 9 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 9 D C 0.767 177.023 176.300 -0.074 0.000 1.152 9 D CA 1.717 55.683 54.000 -0.056 0.000 0.736 9 D CB -0.434 40.324 40.800 -0.070 0.000 1.084 9 D HN 0.822 nan 8.370 nan 0.000 0.429 10 R N -1.201 119.251 120.500 -0.079 0.000 2.716 10 R HA 0.138 4.478 4.340 -0.000 0.000 0.186 10 R C -0.474 175.621 176.300 -0.342 0.000 0.830 10 R CA 0.196 56.133 56.100 -0.271 0.000 1.059 10 R CB 0.513 30.537 30.300 -0.459 0.000 1.531 10 R HN 0.084 nan 8.270 nan 0.000 0.633 11 Y N 2.325 122.633 120.300 0.013 0.000 2.491 11 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 11 Y C -0.665 175.177 175.900 -0.097 0.000 0.969 11 Y CA -0.988 57.089 58.100 -0.039 0.000 1.241 11 Y CB 1.296 39.692 38.460 -0.107 0.000 1.105 11 Y HN 0.098 nan 8.280 nan 0.000 0.503 12 E N 4.664 124.862 120.200 -0.003 0.000 2.166 12 E HA 0.202 4.552 4.350 -0.000 0.000 0.279 12 E C -0.868 175.602 176.600 -0.217 0.000 1.095 12 E CA -0.288 55.936 56.400 -0.294 0.000 0.888 12 E CB 0.504 30.054 29.700 -0.250 0.000 1.041 12 E HN 0.653 nan 8.360 nan 0.000 0.414 13 L N 4.476 125.529 121.223 -0.283 0.000 2.367 13 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 13 L C 0.943 177.717 176.870 -0.160 0.000 1.129 13 L CA -0.224 54.475 54.840 -0.235 0.000 0.839 13 L CB 0.983 42.802 42.059 -0.400 0.000 1.133 13 L HN 0.697 nan 8.230 nan 0.000 0.453 14 G N 2.501 111.262 108.800 -0.066 0.000 3.099 14 G HA2 0.324 4.284 3.960 -0.000 0.000 0.151 14 G HA3 0.324 4.284 3.960 -0.000 0.000 0.151 14 G C -0.583 174.362 174.900 0.076 0.000 1.265 14 G CA -0.469 44.619 45.100 -0.021 0.000 0.981 14 G HN 0.694 nan 8.290 nan 0.000 0.601 15 E N 0.042 120.268 120.200 0.044 0.000 2.398 15 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 15 E C -0.105 176.527 176.600 0.054 0.000 1.046 15 E CA -0.438 55.993 56.400 0.052 0.000 0.908 15 E CB 0.904 30.617 29.700 0.022 0.000 0.963 15 E HN 0.138 nan 8.360 nan 0.000 0.431 16 I N 3.350 123.915 120.570 -0.008 0.000 2.618 16 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 16 I C 1.030 177.134 176.117 -0.021 0.000 1.146 16 I CA 0.272 61.496 61.300 -0.128 0.000 1.425 16 I CB 0.096 38.017 38.000 -0.133 0.000 1.383 16 I HN 0.765 nan 8.210 nan 0.000 0.562 17 L N 5.268 126.484 121.223 -0.011 0.000 2.316 17 L HA 0.313 4.653 4.340 -0.000 0.000 0.207 17 L C 1.035 177.946 176.870 0.068 0.000 1.070 17 L CA 0.285 55.159 54.840 0.057 0.000 0.820 17 L CB 0.060 42.177 42.059 0.096 0.000 0.992 17 L HN 0.777 nan 8.230 nan 0.000 0.466 18 G N -0.454 108.388 108.800 0.070 0.000 2.677 18 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 18 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 18 G C -1.871 173.133 174.900 0.173 0.000 1.435 18 G CA -0.352 44.800 45.100 0.086 0.000 0.826 18 G HN -0.019 nan 8.290 nan 0.000 0.491 19 F N -1.171 118.760 119.950 -0.033 0.000 2.693 19 F HA 0.901 5.428 4.527 -0.000 0.000 0.309 19 F C 0.059 175.852 175.800 -0.011 0.000 1.129 19 F CA -0.436 57.545 58.000 -0.030 0.000 0.948 19 F CB 1.406 40.376 39.000 -0.050 0.000 1.315 19 F HN 1.068 nan 8.300 nan 0.000 0.447 20 G N 0.053 108.859 108.800 0.011 0.000 2.947 20 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 20 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 20 G C 0.294 175.241 174.900 0.078 0.000 1.243 20 G CA -0.410 44.644 45.100 -0.076 0.000 0.802 20 G HN 1.212 nan 8.290 nan 0.000 0.560 21 G N -0.221 108.600 108.800 0.036 0.000 2.443 21 G HA2 0.081 4.041 3.960 -0.000 0.000 0.219 21 G HA3 0.081 4.041 3.960 -0.000 0.000 0.219 21 G C 1.454 176.355 174.900 0.002 0.000 1.131 21 G CA 1.725 46.848 45.100 0.038 0.000 0.775 21 G HN 0.762 nan 8.290 nan 0.000 0.547 22 M N -0.561 119.046 119.600 0.011 0.000 2.300 22 M HA 0.452 4.932 4.480 -0.000 0.000 0.313 22 M C 0.135 176.419 176.300 -0.026 0.000 0.988 22 M CA -0.005 55.264 55.300 -0.051 0.000 1.012 22 M CB 1.197 33.782 32.600 -0.027 0.000 1.586 22 M HN 0.119 nan 8.290 nan 0.000 0.562 23 S N -0.711 115.016 115.700 0.045 0.000 2.636 23 S HA 0.654 5.124 4.470 -0.000 0.000 0.266 23 S C -1.658 173.018 174.600 0.127 0.000 1.147 23 S CA -0.825 57.420 58.200 0.075 0.000 0.815 23 S CB 1.441 64.741 63.200 0.168 0.000 1.119 23 S HN 0.508 nan 8.310 nan 0.000 0.470 24 E N -0.051 120.222 120.200 0.122 0.000 2.383 24 E HA 0.675 5.025 4.350 -0.000 0.000 0.275 24 E C -1.667 174.972 176.600 0.065 0.000 0.918 24 E CA -1.050 55.406 56.400 0.092 0.000 0.764 24 E CB 2.014 31.716 29.700 0.004 0.000 1.252 24 E HN 0.532 nan 8.360 nan 0.000 0.449 25 V N 2.275 122.182 119.914 -0.011 0.000 2.487 25 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 25 V C -0.398 175.631 176.094 -0.109 0.000 1.028 25 V CA -0.705 61.607 62.300 0.020 0.000 0.860 25 V CB 1.375 33.238 31.823 0.066 0.000 0.991 25 V HN 0.606 nan 8.190 nan 0.000 0.427 26 H N 3.361 122.459 119.070 0.046 0.000 2.529 26 H HA 0.471 5.027 4.556 0.000 0.000 0.348 26 H C -0.638 174.677 175.328 -0.022 0.000 1.152 26 H CA -0.841 55.212 56.048 0.008 0.000 1.202 26 H CB 2.659 32.408 29.762 -0.020 0.000 1.562 26 H HN 0.469 nan 8.280 nan 0.000 0.515 27 L N 2.023 123.279 121.223 0.055 0.000 2.367 27 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 27 L C -0.308 176.525 176.870 -0.062 0.000 1.129 27 L CA 0.068 54.840 54.840 -0.113 0.000 0.839 27 L CB -0.125 41.811 42.059 -0.204 0.000 1.133 27 L HN 0.765 nan 8.230 nan 0.000 0.453 28 A N 5.335 128.105 122.820 -0.084 0.000 2.566 28 A HA 0.834 5.154 4.320 -0.000 0.000 0.292 28 A C -1.025 176.558 177.584 -0.001 0.000 1.112 28 A CA -0.865 51.152 52.037 -0.033 0.000 0.707 28 A CB 1.202 20.203 19.000 0.003 0.000 1.302 28 A HN 0.706 nan 8.150 nan 0.000 0.409 29 R N 0.856 121.377 120.500 0.035 0.000 2.387 29 R HA 0.398 4.738 4.340 -0.000 0.000 0.314 29 R C -1.304 175.085 176.300 0.148 0.000 0.958 29 R CA -0.427 55.716 56.100 0.071 0.000 0.846 29 R CB 1.095 31.414 30.300 0.031 0.000 1.147 29 R HN 0.732 nan 8.270 nan 0.000 0.447 30 D N 4.704 125.221 120.400 0.194 0.000 2.339 30 D HA 0.012 4.652 4.640 -0.000 0.000 0.256 30 D C 0.548 176.886 176.300 0.063 0.000 1.214 30 D CA -0.137 53.953 54.000 0.149 0.000 0.877 30 D CB 1.145 42.073 40.800 0.213 0.000 1.111 30 D HN 0.445 nan 8.370 nan 0.000 0.478 31 L N 4.321 125.532 121.223 -0.020 0.000 2.313 31 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 31 L C 2.315 179.190 176.870 0.009 0.000 1.119 31 L CA 0.948 55.825 54.840 0.062 0.000 0.809 31 L CB -0.473 41.604 42.059 0.030 0.000 0.933 31 L HN 0.374 nan 8.230 nan 0.000 0.449 32 R N -1.738 118.685 120.500 -0.128 0.000 2.066 32 R HA 0.046 4.386 4.340 -0.000 0.000 0.224 32 R C 1.614 177.706 176.300 -0.346 0.000 1.122 32 R CA 0.747 56.720 56.100 -0.211 0.000 0.974 32 R CB -0.053 30.146 30.300 -0.167 0.000 0.871 32 R HN 0.084 nan 8.270 nan 0.000 0.435 33 L N 0.045 121.143 121.223 -0.209 0.000 2.509 33 L HA 0.102 4.442 4.340 -0.000 0.000 0.222 33 L C -0.254 176.567 176.870 -0.082 0.000 1.123 33 L CA 1.070 55.811 54.840 -0.165 0.000 0.856 33 L CB -0.909 41.112 42.059 -0.063 0.000 0.985 33 L HN 0.399 nan 8.230 nan 0.000 0.456 34 H N -0.221 118.852 119.070 0.005 0.000 2.756 34 H HA -0.191 4.365 4.556 -0.000 0.000 0.315 34 H C 0.421 175.766 175.328 0.028 0.000 1.210 34 H CA 0.421 56.477 56.048 0.013 0.000 1.150 34 H CB -0.994 28.771 29.762 0.005 0.000 1.463 34 H HN 0.456 nan 8.280 nan 0.000 0.427 35 R N -0.655 119.935 120.500 0.150 0.000 2.808 35 R HA 0.551 4.891 4.340 -0.000 0.000 0.272 35 R C -1.441 174.938 176.300 0.131 0.000 0.995 35 R CA -1.187 54.990 56.100 0.128 0.000 0.917 35 R CB 1.620 31.989 30.300 0.115 0.000 1.217 35 R HN -0.116 nan 8.270 nan 0.000 0.471 36 D N 1.263 121.735 120.400 0.120 0.000 2.255 36 D HA 0.404 5.044 4.640 -0.000 0.000 0.249 36 D C -0.145 176.241 176.300 0.143 0.000 1.078 36 D CA -0.266 53.771 54.000 0.062 0.000 0.896 36 D CB 1.936 42.718 40.800 -0.031 0.000 1.194 36 D HN 0.472 nan 8.370 nan 0.000 0.429 37 V N -1.920 118.053 119.914 0.098 0.000 3.160 37 V HA 0.918 5.038 4.120 -0.000 0.000 0.310 37 V C -0.792 175.349 176.094 0.079 0.000 1.181 37 V CA -1.301 61.102 62.300 0.172 0.000 1.047 37 V CB 1.664 33.615 31.823 0.213 0.000 1.068 37 V HN 0.547 nan 8.190 nan 0.000 0.441 38 A N 1.329 124.222 122.820 0.121 0.000 2.288 38 A HA 0.841 5.161 4.320 -0.000 0.000 0.320 38 A C -0.642 176.973 177.584 0.053 0.000 1.217 38 A CA -0.634 51.468 52.037 0.109 0.000 0.840 38 A CB 1.236 20.339 19.000 0.171 0.000 1.179 38 A HN 1.344 nan 8.150 nan 0.000 0.504 39 V N 3.566 123.521 119.914 0.068 0.000 2.378 39 V HA 0.315 4.435 4.120 -0.000 0.000 0.288 39 V C 0.169 176.364 176.094 0.168 0.000 1.016 39 V CA -0.646 61.694 62.300 0.067 0.000 0.840 39 V CB 1.439 33.247 31.823 -0.025 0.000 0.994 39 V HN 0.908 nan 8.190 nan 0.000 0.431 40 K N 3.861 124.378 120.400 0.195 0.000 2.227 40 K HA 0.674 4.994 4.320 -0.000 0.000 0.280 40 K C -1.226 175.633 176.600 0.432 0.000 1.041 40 K CA -0.335 56.119 56.287 0.278 0.000 0.905 40 K CB 1.522 34.165 32.500 0.238 0.000 1.068 40 K HN 0.496 nan 8.250 nan 0.000 0.470 41 V N 5.565 125.686 119.914 0.345 0.000 2.540 41 V HA 0.240 4.360 4.120 -0.000 0.000 0.302 41 V C -0.446 175.634 176.094 -0.023 0.000 1.035 41 V CA -1.098 61.338 62.300 0.227 0.000 0.873 41 V CB 1.485 33.426 31.823 0.196 0.000 0.992 41 V HN 0.693 nan 8.190 nan 0.000 0.428 42 L N 4.794 125.735 121.223 -0.470 0.000 2.380 42 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 42 L C 1.665 178.365 176.870 -0.283 0.000 1.138 42 L CA 0.501 54.947 54.840 -0.657 0.000 0.832 42 L CB 0.365 41.719 42.059 -1.176 0.000 1.124 42 L HN 0.583 nan 8.230 nan 0.000 0.454 43 R N 3.684 124.055 120.500 -0.213 0.000 2.244 43 R HA -0.248 4.092 4.340 -0.000 0.000 0.252 43 R C 1.297 177.528 176.300 -0.116 0.000 1.177 43 R CA 1.292 57.309 56.100 -0.138 0.000 1.004 43 R CB -0.230 29.978 30.300 -0.154 0.000 0.873 43 R HN 0.993 nan 8.270 nan 0.000 0.469 44 A N 0.338 123.079 122.820 -0.131 0.000 2.169 44 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 44 A C 1.319 178.863 177.584 -0.067 0.000 0.622 44 A CA 1.356 53.345 52.037 -0.081 0.000 1.238 44 A CB -1.987 16.983 19.000 -0.050 0.000 1.378 44 A HN 0.584 nan 8.150 nan 0.000 0.701 45 D N 0.969 121.322 120.400 -0.078 0.000 2.269 45 D HA 0.050 4.690 4.640 -0.000 0.000 0.208 45 D C 1.730 177.983 176.300 -0.078 0.000 0.963 45 D CA 1.411 55.373 54.000 -0.063 0.000 0.864 45 D CB -0.564 40.198 40.800 -0.062 0.000 0.936 45 D HN 0.662 nan 8.370 nan 0.000 0.505 46 L N 0.265 121.400 121.223 -0.147 0.000 2.209 46 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 46 L C 2.670 179.513 176.870 -0.045 0.000 1.094 46 L CA 0.696 55.417 54.840 -0.198 0.000 0.790 46 L CB -0.423 41.359 42.059 -0.462 0.000 0.932 46 L HN 0.022 nan 8.230 nan 0.000 0.447 47 A N 0.363 123.141 122.820 -0.071 0.000 2.032 47 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 47 A C 2.305 179.902 177.584 0.021 0.000 1.165 47 A CA 1.460 53.477 52.037 -0.034 0.000 0.645 47 A CB -0.491 18.474 19.000 -0.058 0.000 0.807 47 A HN 0.335 nan 8.150 nan 0.000 0.453 48 R N -0.415 120.100 120.500 0.025 0.000 2.307 48 R HA -0.013 4.327 4.340 -0.000 0.000 0.199 48 R C -0.134 176.208 176.300 0.070 0.000 1.000 48 R CA 0.394 56.517 56.100 0.040 0.000 1.023 48 R CB 0.019 30.336 30.300 0.027 0.000 0.908 48 R HN 0.455 nan 8.270 nan 0.000 0.473 49 D N 0.541 121.014 120.400 0.121 0.000 2.313 49 D HA 0.083 4.723 4.640 -0.000 0.000 0.239 49 D C -1.897 174.488 176.300 0.142 0.000 1.142 49 D CA -2.182 51.925 54.000 0.178 0.000 0.847 49 D CB 1.843 42.890 40.800 0.411 0.000 1.082 49 D HN -0.122 nan 8.370 nan 0.000 0.480 50 P HA -0.100 nan 4.420 nan 0.000 0.216 50 P C 1.423 178.734 177.300 0.018 0.000 1.150 50 P CA 0.738 63.865 63.100 0.045 0.000 0.837 50 P CB 0.397 32.109 31.700 0.021 0.000 0.786 51 S N -1.502 114.166 115.700 -0.053 0.000 2.359 51 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 51 S C 1.565 176.050 174.600 -0.193 0.000 1.035 51 S CA 1.331 59.419 58.200 -0.188 0.000 1.018 51 S CB -1.012 61.963 63.200 -0.375 0.000 0.876 51 S HN 0.126 nan 8.310 nan 0.000 0.448 52 F N -0.940 119.030 119.950 0.034 0.000 2.234 52 F HA -0.038 4.489 4.527 -0.000 0.000 0.296 52 F C 2.636 178.480 175.800 0.073 0.000 1.089 52 F CA 0.965 58.993 58.000 0.047 0.000 1.343 52 F CB -0.997 38.014 39.000 0.018 0.000 1.040 52 F HN 0.184 nan 8.300 nan 0.000 0.498 53 Y N -0.409 120.029 120.300 0.231 0.000 2.207 53 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 53 Y C 2.448 178.457 175.900 0.182 0.000 1.156 53 Y CA 1.273 59.475 58.100 0.171 0.000 1.182 53 Y CB -0.812 37.714 38.460 0.110 0.000 0.979 53 Y HN 0.058 nan 8.280 nan 0.000 0.521 54 L N -0.703 120.595 121.223 0.124 0.000 2.131 54 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 54 L C 2.741 179.668 176.870 0.095 0.000 1.087 54 L CA 2.004 56.896 54.840 0.086 0.000 0.767 54 L CB -1.393 40.690 42.059 0.039 0.000 0.917 54 L HN 0.455 nan 8.230 nan 0.000 0.441 55 R N -1.585 118.983 120.500 0.114 0.000 2.092 55 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 55 R C 1.975 178.370 176.300 0.160 0.000 1.119 55 R CA 1.610 57.778 56.100 0.113 0.000 0.970 55 R CB -1.294 29.076 30.300 0.118 0.000 0.864 55 R HN 0.710 nan 8.270 nan 0.000 0.440 56 F N 1.277 121.269 119.950 0.069 0.000 2.146 56 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 56 F C 2.436 178.255 175.800 0.031 0.000 1.096 56 F CA 1.518 59.555 58.000 0.061 0.000 1.275 56 F CB -0.168 38.877 39.000 0.075 0.000 1.008 56 F HN -0.052 nan 8.300 nan 0.000 0.480 57 R N -0.241 120.333 120.500 0.122 0.000 2.075 57 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 57 R C 2.495 178.766 176.300 -0.048 0.000 1.126 57 R CA 1.433 57.538 56.100 0.008 0.000 0.963 57 R CB -0.411 29.922 30.300 0.056 0.000 0.858 57 R HN 0.226 nan 8.270 nan 0.000 0.435 58 R N 1.114 121.606 120.500 -0.013 0.000 2.096 58 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 58 R C 2.017 178.287 176.300 -0.050 0.000 1.127 58 R CA 1.899 57.986 56.100 -0.022 0.000 0.968 58 R CB -0.103 30.200 30.300 0.004 0.000 0.861 58 R HN 0.302 nan 8.270 nan 0.000 0.440 59 E N 0.063 120.220 120.200 -0.073 0.000 2.058 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 59 E C 1.804 178.319 176.600 -0.142 0.000 0.997 59 E CA 1.393 57.740 56.400 -0.087 0.000 0.801 59 E CB -0.182 29.441 29.700 -0.127 0.000 0.746 59 E HN 0.449 nan 8.360 nan 0.000 0.450 60 A N 0.863 123.546 122.820 -0.227 0.000 1.883 60 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 60 A C 2.139 179.633 177.584 -0.149 0.000 1.186 60 A CA 1.951 53.861 52.037 -0.213 0.000 0.624 60 A CB -0.711 18.148 19.000 -0.235 0.000 0.822 60 A HN 0.408 nan 8.150 nan 0.000 0.444 61 Q N -0.542 119.189 119.800 -0.115 0.000 2.124 61 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 61 Q C 1.964 177.900 176.000 -0.107 0.000 0.977 61 Q CA 1.674 57.424 55.803 -0.089 0.000 0.850 61 Q CB -0.281 28.422 28.738 -0.059 0.000 0.901 61 Q HN 0.812 nan 8.270 nan 0.000 0.429 62 N N 0.143 118.773 118.700 -0.116 0.000 2.106 62 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 62 N C 1.738 177.047 175.510 -0.335 0.000 1.029 62 N CA 0.821 53.782 53.050 -0.149 0.000 0.848 62 N CB -0.072 38.380 38.487 -0.057 0.000 1.007 62 N HN 0.184 nan 8.380 nan 0.000 0.423 63 A N 0.912 123.486 122.820 -0.409 0.000 1.969 63 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 63 A C 2.199 179.587 177.584 -0.326 0.000 1.169 63 A CA 1.400 53.076 52.037 -0.601 0.000 0.635 63 A CB -0.562 18.195 19.000 -0.405 0.000 0.810 63 A HN 0.341 nan 8.150 nan 0.000 0.445 64 A N -0.327 122.374 122.820 -0.199 0.000 2.066 64 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 64 A C 2.210 179.745 177.584 -0.081 0.000 1.157 64 A CA 1.407 53.377 52.037 -0.111 0.000 0.670 64 A CB -0.634 18.321 19.000 -0.074 0.000 0.804 64 A HN 0.972 nan 8.150 nan 0.000 0.453 65 A N -0.866 121.889 122.820 -0.108 0.000 2.209 65 A HA 0.382 4.702 4.320 -0.000 0.000 0.212 65 A C 0.703 178.272 177.584 -0.025 0.000 1.158 65 A CA 0.318 52.315 52.037 -0.066 0.000 0.742 65 A CB -0.314 18.639 19.000 -0.079 0.000 0.790 65 A HN 0.411 nan 8.150 nan 0.000 0.472 66 L N 0.321 121.525 121.223 -0.033 0.000 2.333 66 L HA 0.390 4.730 4.340 -0.000 0.000 0.280 66 L C -0.579 176.377 176.870 0.142 0.000 1.004 66 L CA -0.750 54.166 54.840 0.127 0.000 0.820 66 L CB 1.642 43.722 42.059 0.036 0.000 1.247 66 L HN 0.157 nan 8.230 nan 0.000 0.416 67 N N 2.868 121.724 118.700 0.260 0.000 2.626 67 N HA 0.291 5.031 4.740 -0.000 0.000 0.249 67 N C -1.384 174.054 175.510 -0.120 0.000 1.021 67 N CA -0.254 52.845 53.050 0.082 0.000 0.886 67 N CB 0.563 39.107 38.487 0.095 0.000 1.149 67 N HN 0.569 nan 8.380 nan 0.000 0.517 68 H N 3.364 122.256 119.070 -0.297 0.000 2.974 68 H HA 0.344 4.900 4.556 -0.000 0.000 0.366 68 H C -2.170 173.013 175.328 -0.241 0.000 1.155 68 H CA -1.444 54.307 56.048 -0.495 0.000 1.186 68 H CB 2.714 32.014 29.762 -0.769 0.000 1.799 68 H HN 0.312 nan 8.280 nan 0.000 0.541 69 P HA -0.029 nan 4.420 nan 0.000 0.222 69 P C 0.661 177.903 177.300 -0.096 0.000 1.147 69 P CA 0.904 63.838 63.100 -0.277 0.000 0.790 69 P CB 0.225 31.731 31.700 -0.323 0.000 0.780 70 A N -0.719 122.165 122.820 0.106 0.000 2.379 70 A HA 0.305 4.625 4.320 -0.000 0.000 0.236 70 A C 0.925 178.598 177.584 0.150 0.000 1.272 70 A CA -0.165 51.971 52.037 0.166 0.000 0.886 70 A CB -0.473 18.637 19.000 0.182 0.000 0.962 70 A HN 0.133 nan 8.150 nan 0.000 0.504 71 I N 0.530 121.194 120.570 0.157 0.000 2.465 71 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 71 I C -0.477 175.691 176.117 0.084 0.000 1.014 71 I CA -1.119 60.269 61.300 0.147 0.000 1.093 71 I CB 2.199 40.303 38.000 0.173 0.000 1.267 71 I HN -0.219 nan 8.210 nan 0.000 0.431 72 V N 5.633 125.603 119.914 0.093 0.000 2.475 72 V HA 0.009 4.129 4.120 -0.000 0.000 0.292 72 V C 0.960 177.024 176.094 -0.050 0.000 1.003 72 V CA -0.080 62.229 62.300 0.015 0.000 1.120 72 V CB 0.339 32.180 31.823 0.030 0.000 0.937 72 V HN 0.841 nan 8.190 nan 0.000 0.476 73 A N 5.966 128.717 122.820 -0.116 0.000 2.388 73 A HA 0.561 4.881 4.320 -0.000 0.000 0.257 73 A C -0.180 177.197 177.584 -0.344 0.000 1.095 73 A CA -0.321 51.613 52.037 -0.171 0.000 0.791 73 A CB 0.559 19.513 19.000 -0.077 0.000 1.029 73 A HN 0.668 nan 8.150 nan 0.000 0.489 74 V N 3.154 122.936 119.914 -0.221 0.000 2.394 74 V HA 0.215 4.335 4.120 -0.000 0.000 0.282 74 V C 0.069 176.145 176.094 -0.030 0.000 1.031 74 V CA -0.051 62.130 62.300 -0.198 0.000 0.881 74 V CB 0.726 32.476 31.823 -0.123 0.000 0.982 74 V HN 0.929 nan 8.190 nan 0.000 0.451 75 Y N 1.258 121.563 120.300 0.008 0.000 2.500 75 Y HA 0.352 4.902 4.550 -0.000 0.000 0.284 75 Y C 0.867 176.792 175.900 0.042 0.000 1.118 75 Y CA -0.261 57.858 58.100 0.032 0.000 1.241 75 Y CB 0.338 38.834 38.460 0.059 0.000 1.171 75 Y HN 0.650 nan 8.280 nan 0.000 0.540 76 D N -2.134 118.378 120.400 0.187 0.000 2.622 76 D HA 0.397 5.037 4.640 -0.000 0.000 0.255 76 D C -1.297 175.024 176.300 0.035 0.000 1.246 76 D CA -0.207 53.877 54.000 0.139 0.000 0.795 76 D CB 2.254 43.205 40.800 0.251 0.000 1.369 76 D HN -0.096 nan 8.370 nan 0.000 0.425 77 T N -0.430 114.107 114.554 -0.028 0.000 2.889 77 T HA 0.785 5.135 4.350 -0.000 0.000 0.315 77 T C -0.767 173.720 174.700 -0.356 0.000 1.291 77 T CA 0.126 62.100 62.100 -0.210 0.000 1.028 77 T CB 1.190 69.967 68.868 -0.153 0.000 1.235 77 T HN 0.604 nan 8.240 nan 0.000 0.491 78 G N 0.822 109.117 108.800 -0.841 0.000 2.554 78 G HA2 0.543 4.503 3.960 -0.000 0.000 0.306 78 G HA3 0.543 4.503 3.960 -0.000 0.000 0.306 78 G C -1.905 172.620 174.900 -0.626 0.000 1.320 78 G CA -0.379 44.306 45.100 -0.691 0.000 0.800 78 G HN 0.633 nan 8.290 nan 0.000 0.481 79 E N -1.048 119.066 120.200 -0.144 0.000 2.255 79 E HA 0.670 5.020 4.350 -0.000 0.000 0.256 79 E C 0.122 176.862 176.600 0.233 0.000 0.887 79 E CA -0.242 56.197 56.400 0.065 0.000 0.782 79 E CB 1.152 30.877 29.700 0.041 0.000 1.214 79 E HN 1.239 nan 8.360 nan 0.000 0.417 80 A N 2.588 125.623 122.820 0.357 0.000 2.340 80 A HA 0.673 4.993 4.320 -0.000 0.000 0.268 80 A C 0.577 178.244 177.584 0.138 0.000 1.100 80 A CA 0.073 52.269 52.037 0.264 0.000 0.803 80 A CB 0.430 19.552 19.000 0.203 0.000 1.043 80 A HN 0.841 nan 8.150 nan 0.000 0.488 81 E N 0.554 120.814 120.200 0.100 0.000 2.194 81 E HA 0.529 4.879 4.350 -0.000 0.000 0.284 81 E C 0.177 176.805 176.600 0.046 0.000 1.035 81 E CA -0.119 56.319 56.400 0.063 0.000 0.836 81 E CB 0.479 30.209 29.700 0.051 0.000 1.070 81 E HN 1.354 nan 8.360 nan 0.000 0.401 82 T N -0.858 113.717 114.554 0.035 0.000 2.887 82 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 82 T C -1.829 172.881 174.700 0.016 0.000 1.087 82 T CA -1.202 60.911 62.100 0.023 0.000 1.009 82 T CB 1.474 70.353 68.868 0.018 0.000 1.203 82 T HN 0.134 nan 8.240 nan 0.000 0.518 83 P HA 0.074 nan 4.420 nan 0.000 0.218 83 P C 1.590 178.894 177.300 0.006 0.000 1.148 83 P CA 1.225 64.329 63.100 0.007 0.000 0.822 83 P CB -0.301 31.401 31.700 0.003 0.000 0.784 84 A N -1.109 121.714 122.820 0.005 0.000 1.930 84 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 84 A C 1.329 178.917 177.584 0.007 0.000 1.175 84 A CA 1.658 53.696 52.037 0.002 0.000 0.627 84 A CB -0.952 18.046 19.000 -0.003 0.000 0.815 84 A HN 0.388 nan 8.150 nan 0.000 0.443 85 G N -2.146 106.661 108.800 0.012 0.000 2.302 85 G HA2 0.237 4.197 3.960 -0.000 0.000 0.276 85 G HA3 0.237 4.197 3.960 -0.000 0.000 0.276 85 G C -3.269 171.646 174.900 0.025 0.000 1.316 85 G CA -0.401 44.710 45.100 0.018 0.000 0.988 85 G HN 0.159 nan 8.290 nan 0.000 0.479 86 P HA 0.381 nan 4.420 nan 0.000 0.267 86 P C -0.553 176.770 177.300 0.039 0.000 1.205 86 P CA 0.194 63.319 63.100 0.042 0.000 0.765 86 P CB 1.233 32.956 31.700 0.039 0.000 0.828 87 L N 6.470 127.735 121.223 0.070 0.000 2.384 87 L HA 0.459 4.799 4.340 -0.000 0.000 0.261 87 L C -2.570 174.383 176.870 0.138 0.000 1.024 87 L CA -2.420 52.460 54.840 0.068 0.000 0.899 87 L CB 1.346 43.444 42.059 0.065 0.000 1.243 87 L HN 0.131 nan 8.230 nan 0.000 0.449 88 P HA 0.139 nan 4.420 nan 0.000 0.265 88 P C -1.724 175.722 177.300 0.244 0.000 1.193 88 P CA 0.502 63.650 63.100 0.080 0.000 0.765 88 P CB 0.173 31.855 31.700 -0.029 0.000 0.823 89 Y N 0.997 121.489 120.300 0.320 0.000 2.588 89 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 89 Y C -1.330 174.720 175.900 0.250 0.000 1.065 89 Y CA -1.570 56.730 58.100 0.334 0.000 1.038 89 Y CB 1.163 39.708 38.460 0.141 0.000 1.297 89 Y HN 0.111 nan 8.280 nan 0.000 0.467 90 I N 3.008 123.774 120.570 0.326 0.000 2.466 90 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 90 I C -1.112 175.057 176.117 0.087 0.000 1.026 90 I CA -1.276 60.059 61.300 0.060 0.000 1.078 90 I CB 2.165 40.075 38.000 -0.149 0.000 1.249 90 I HN 0.483 nan 8.210 nan 0.000 0.429 91 V N 6.873 126.799 119.914 0.021 0.000 2.407 91 V HA 0.499 4.619 4.120 -0.000 0.000 0.278 91 V C 0.186 176.219 176.094 -0.100 0.000 1.037 91 V CA -0.221 62.040 62.300 -0.064 0.000 0.900 91 V CB 1.276 32.994 31.823 -0.174 0.000 0.983 91 V HN 0.682 nan 8.190 nan 0.000 0.459 92 M N 2.927 122.439 119.600 -0.146 0.000 2.691 92 M HA 0.466 4.946 4.480 -0.000 0.000 0.293 92 M C -0.066 175.998 176.300 -0.393 0.000 1.259 92 M CA -0.733 54.374 55.300 -0.321 0.000 0.827 92 M CB 2.491 35.001 32.600 -0.149 0.000 1.753 92 M HN 0.824 nan 8.290 nan 0.000 0.465 93 E N 1.326 121.172 120.200 -0.589 0.000 2.414 93 E HA -0.000 4.350 4.350 -0.000 0.000 0.263 93 E C -1.497 175.130 176.600 0.046 0.000 1.000 93 E CA -0.171 56.113 56.400 -0.193 0.000 0.914 93 E CB 0.602 30.234 29.700 -0.112 0.000 0.948 93 E HN 0.608 nan 8.360 nan 0.000 0.444 94 Y N 3.763 124.085 120.300 0.036 0.000 2.335 94 Y HA 0.323 4.873 4.550 -0.000 0.000 0.331 94 Y C -1.007 174.911 175.900 0.031 0.000 1.094 94 Y CA -0.899 57.222 58.100 0.036 0.000 1.253 94 Y CB 0.937 39.435 38.460 0.063 0.000 1.203 94 Y HN 0.342 nan 8.280 nan 0.000 0.508 95 V N 6.586 126.253 119.914 -0.412 0.000 2.334 95 V HA 0.099 4.219 4.120 -0.000 0.000 0.281 95 V C -0.657 175.000 176.094 -0.729 0.000 1.016 95 V CA -0.777 61.265 62.300 -0.431 0.000 0.832 95 V CB 1.218 32.934 31.823 -0.178 0.000 0.999 95 V HN 0.739 nan 8.190 nan 0.000 0.439 96 D N 4.236 124.196 120.400 -0.733 0.000 2.422 96 D HA 0.585 5.225 4.640 -0.000 0.000 0.227 96 D C 0.390 176.560 176.300 -0.218 0.000 1.190 96 D CA 0.849 54.535 54.000 -0.524 0.000 0.905 96 D CB 0.619 41.220 40.800 -0.332 0.000 1.034 96 D HN 0.748 nan 8.370 nan 0.000 0.507 97 G N 0.932 109.647 108.800 -0.141 0.000 2.450 97 G HA2 0.500 4.460 3.960 -0.000 0.000 0.273 97 G HA3 0.500 4.460 3.960 -0.000 0.000 0.273 97 G C -1.204 173.674 174.900 -0.036 0.000 1.221 97 G CA -0.040 45.016 45.100 -0.073 0.000 0.900 97 G HN 0.744 nan 8.290 nan 0.000 0.483 98 V N -1.996 117.900 119.914 -0.030 0.000 3.114 98 V HA 0.880 5.000 4.120 -0.000 0.000 0.308 98 V C 0.276 176.356 176.094 -0.024 0.000 1.168 98 V CA 0.022 62.313 62.300 -0.015 0.000 1.015 98 V CB 1.098 32.920 31.823 -0.003 0.000 1.050 98 V HN 1.647 nan 8.190 nan 0.000 0.433 99 T N -0.031 114.510 114.554 -0.022 0.000 2.828 99 T HA 0.452 4.802 4.350 -0.000 0.000 0.290 99 T C 1.135 175.816 174.700 -0.032 0.000 1.019 99 T CA -0.359 61.719 62.100 -0.036 0.000 1.031 99 T CB 0.867 69.708 68.868 -0.045 0.000 1.001 99 T HN 0.695 nan 8.240 nan 0.000 0.531 100 L N 0.151 121.345 121.223 -0.048 0.000 2.191 100 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 100 L C 3.140 179.993 176.870 -0.028 0.000 1.103 100 L CA 1.198 56.013 54.840 -0.043 0.000 0.769 100 L CB -0.560 41.459 42.059 -0.066 0.000 0.908 100 L HN 0.787 nan 8.230 nan 0.000 0.438 101 R N 0.395 120.871 120.500 -0.039 0.000 2.066 101 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 101 R C 1.753 178.069 176.300 0.027 0.000 1.131 101 R CA 1.847 57.935 56.100 -0.020 0.000 0.955 101 R CB -0.076 30.192 30.300 -0.053 0.000 0.851 101 R HN 0.319 nan 8.270 nan 0.000 0.432 102 D N 0.505 120.919 120.400 0.022 0.000 2.117 102 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 102 D C 1.986 178.329 176.300 0.072 0.000 0.982 102 D CA 1.087 55.124 54.000 0.063 0.000 0.828 102 D CB -0.146 40.676 40.800 0.037 0.000 0.967 102 D HN 0.308 nan 8.370 nan 0.000 0.464 103 I N 0.394 120.984 120.570 0.033 0.000 2.179 103 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 103 I C 2.386 178.516 176.117 0.022 0.000 1.088 103 I CA 0.675 61.985 61.300 0.018 0.000 1.357 103 I CB 0.046 38.045 38.000 -0.002 0.000 1.051 103 I HN -0.126 nan 8.210 nan 0.000 0.409 104 V N -0.083 119.852 119.914 0.034 0.000 2.548 104 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 104 V C 2.372 178.507 176.094 0.068 0.000 1.055 104 V CA 1.977 64.297 62.300 0.034 0.000 1.065 104 V CB -0.757 31.088 31.823 0.035 0.000 0.681 104 V HN 0.485 nan 8.190 nan 0.000 0.462 105 H N 0.781 119.850 119.070 -0.002 0.000 2.395 105 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 105 H C 2.358 177.688 175.328 0.003 0.000 1.070 105 H CA 2.186 58.236 56.048 0.004 0.000 1.356 105 H CB 0.003 29.769 29.762 0.006 0.000 1.401 105 H HN 0.564 nan 8.280 nan 0.000 0.524 106 T N -2.359 112.158 114.554 -0.061 0.000 2.953 106 T HA 0.029 4.379 4.350 -0.000 0.000 0.247 106 T C 1.623 176.279 174.700 -0.073 0.000 1.029 106 T CA 0.942 62.978 62.100 -0.107 0.000 1.144 106 T CB 0.016 68.866 68.868 -0.030 0.000 0.870 106 T HN 0.314 nan 8.240 nan 0.000 0.446 107 E N 0.873 121.051 120.200 -0.036 0.000 2.415 107 E HA 0.475 4.824 4.350 -0.000 0.000 0.197 107 E C 1.159 177.743 176.600 -0.027 0.000 1.007 107 E CA 0.329 56.713 56.400 -0.027 0.000 0.890 107 E CB 0.338 30.029 29.700 -0.015 0.000 0.891 107 E HN 0.741 nan 8.360 nan 0.000 0.496 108 G N 1.738 110.520 108.800 -0.030 0.000 2.698 108 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 108 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 108 G C -2.502 172.368 174.900 -0.051 0.000 1.345 108 G CA -0.713 44.367 45.100 -0.034 0.000 0.871 108 G HN -0.005 nan 8.290 nan 0.000 0.540 109 P HA 0.207 nan 4.420 nan 0.000 0.266 109 P C 0.418 177.664 177.300 -0.091 0.000 1.193 109 P CA 0.400 63.407 63.100 -0.155 0.000 0.770 109 P CB 0.242 31.705 31.700 -0.396 0.000 0.836 110 M N 0.983 120.540 119.600 -0.071 0.000 2.227 110 M HA 0.189 4.669 4.480 -0.000 0.000 0.316 110 M C 1.124 177.410 176.300 -0.023 0.000 1.144 110 M CA -0.326 54.952 55.300 -0.035 0.000 1.121 110 M CB 0.150 32.734 32.600 -0.027 0.000 1.440 110 M HN 0.332 nan 8.290 nan 0.000 0.473 111 T N -1.344 113.208 114.554 -0.004 0.000 2.940 111 T HA 0.097 4.447 4.350 -0.000 0.000 0.309 111 T C -2.144 172.553 174.700 -0.004 0.000 1.056 111 T CA -1.289 60.815 62.100 0.005 0.000 1.137 111 T CB 0.130 69.000 68.868 0.002 0.000 0.976 111 T HN 0.398 nan 8.240 nan 0.000 0.547 112 P HA -0.218 nan 4.420 nan 0.000 0.216 112 P C 1.882 179.175 177.300 -0.012 0.000 1.157 112 P CA 1.424 64.514 63.100 -0.016 0.000 0.880 112 P CB -0.100 31.586 31.700 -0.024 0.000 0.791 113 K N 0.389 120.772 120.400 -0.028 0.000 2.020 113 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 113 K C 2.201 178.849 176.600 0.080 0.000 1.050 113 K CA 2.013 58.291 56.287 -0.016 0.000 0.929 113 K CB -1.357 31.097 32.500 -0.076 0.000 0.714 113 K HN -0.008 nan 8.250 nan 0.000 0.443 114 R N 0.396 120.922 120.500 0.043 0.000 2.081 114 R HA 0.060 4.399 4.340 -0.000 0.000 0.235 114 R C 2.457 178.771 176.300 0.022 0.000 1.131 114 R CA 1.955 58.076 56.100 0.035 0.000 0.960 114 R CB -1.078 29.230 30.300 0.013 0.000 0.856 114 R HN 0.505 nan 8.270 nan 0.000 0.436 115 A N 0.501 123.327 122.820 0.010 0.000 1.908 115 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 115 A C 2.264 179.853 177.584 0.008 0.000 1.181 115 A CA 1.715 53.750 52.037 -0.003 0.000 0.627 115 A CB -0.609 18.381 19.000 -0.018 0.000 0.818 115 A HN 0.402 nan 8.150 nan 0.000 0.445 116 I N -0.575 120.017 120.570 0.037 0.000 2.179 116 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 116 I C 2.547 178.686 176.117 0.037 0.000 1.088 116 I CA 1.728 63.062 61.300 0.056 0.000 1.357 116 I CB -0.456 37.625 38.000 0.134 0.000 1.051 116 I HN 0.430 nan 8.210 nan 0.000 0.409 117 E N 0.198 120.427 120.200 0.049 0.000 2.058 117 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 117 E C 2.297 178.880 176.600 -0.029 0.000 0.997 117 E CA 1.512 57.900 56.400 -0.020 0.000 0.801 117 E CB -0.133 29.559 29.700 -0.013 0.000 0.746 117 E HN 0.270 nan 8.360 nan 0.000 0.450 118 V N 1.420 121.324 119.914 -0.017 0.000 2.343 118 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 118 V C 2.132 178.204 176.094 -0.037 0.000 1.051 118 V CA 1.249 63.532 62.300 -0.028 0.000 1.036 118 V CB -0.288 31.519 31.823 -0.027 0.000 0.654 118 V HN 0.299 nan 8.190 nan 0.000 0.451 119 I N 0.330 120.879 120.570 -0.035 0.000 2.500 119 I HA -0.086 4.084 4.170 -0.000 0.000 0.252 119 I C 2.650 178.734 176.117 -0.054 0.000 1.142 119 I CA 1.532 62.805 61.300 -0.045 0.000 1.451 119 I CB -1.686 36.292 38.000 -0.037 0.000 1.093 119 I HN 0.281 nan 8.210 nan 0.000 0.430 120 A N 0.909 123.698 122.820 -0.051 0.000 1.902 120 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 120 A C 1.996 179.548 177.584 -0.054 0.000 1.181 120 A CA 1.973 53.973 52.037 -0.061 0.000 0.623 120 A CB -0.598 18.363 19.000 -0.065 0.000 0.818 120 A HN 0.316 nan 8.150 nan 0.000 0.443 121 D N -0.046 120.326 120.400 -0.046 0.000 2.144 121 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 121 D C 2.201 178.481 176.300 -0.035 0.000 0.984 121 D CA 1.456 55.439 54.000 -0.029 0.000 0.834 121 D CB -0.384 40.400 40.800 -0.027 0.000 0.955 121 D HN 0.429 nan 8.370 nan 0.000 0.465 122 A N 0.210 122.998 122.820 -0.054 0.000 1.898 122 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 122 A C 2.522 180.051 177.584 -0.092 0.000 1.181 122 A CA 1.139 53.131 52.037 -0.075 0.000 0.620 122 A CB -0.918 18.030 19.000 -0.086 0.000 0.819 122 A HN 0.336 nan 8.150 nan 0.000 0.442 123 C N -1.098 118.153 119.300 -0.081 0.000 2.413 123 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 123 C C 2.842 177.776 174.990 -0.093 0.000 1.248 123 C CA 1.384 60.351 59.018 -0.085 0.000 1.742 123 C CB -1.320 26.369 27.740 -0.084 0.000 2.017 123 C HN 0.759 nan 8.230 nan 0.000 0.481 124 Q N 0.497 120.252 119.800 -0.075 0.000 2.050 124 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 124 Q C 2.363 178.246 176.000 -0.196 0.000 0.980 124 Q CA 1.865 57.629 55.803 -0.066 0.000 0.840 124 Q CB -0.260 28.481 28.738 0.004 0.000 0.898 124 Q HN 0.686 nan 8.270 nan 0.000 0.424 125 A N 0.515 123.191 122.820 -0.239 0.000 1.883 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 125 A C 2.020 179.471 177.584 -0.222 0.000 1.186 125 A CA 1.366 53.183 52.037 -0.367 0.000 0.624 125 A CB -0.770 18.139 19.000 -0.152 0.000 0.822 125 A HN 0.443 nan 8.150 nan 0.000 0.444 126 L N -0.346 120.750 121.223 -0.212 0.000 2.093 126 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 126 L C 2.599 179.096 176.870 -0.621 0.000 1.085 126 L CA 1.368 55.993 54.840 -0.359 0.000 0.755 126 L CB -0.524 41.354 42.059 -0.302 0.000 0.904 126 L HN 0.580 nan 8.230 nan 0.000 0.435 127 N N 0.194 118.706 118.700 -0.314 0.000 2.120 127 N HA -0.262 4.478 4.740 -0.000 0.000 0.188 127 N C 2.076 177.544 175.510 -0.071 0.000 1.024 127 N CA 1.424 54.383 53.050 -0.151 0.000 0.852 127 N CB -0.047 38.424 38.487 -0.027 0.000 1.003 127 N HN 0.216 nan 8.380 nan 0.000 0.424 128 F N 1.544 121.368 119.950 -0.211 0.000 2.095 128 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 128 F C 2.954 178.697 175.800 -0.095 0.000 1.104 128 F CA 1.777 59.684 58.000 -0.155 0.000 1.232 128 F CB -0.734 38.090 39.000 -0.294 0.000 0.987 128 F HN -0.023 nan 8.300 nan 0.000 0.475 129 S N -0.533 115.171 115.700 0.006 0.000 2.359 129 S HA -0.319 4.151 4.470 -0.000 0.000 0.223 129 S C 1.918 176.543 174.600 0.041 0.000 1.039 129 S CA 2.081 60.298 58.200 0.028 0.000 1.042 129 S CB -0.792 62.480 63.200 0.121 0.000 0.915 129 S HN 0.680 nan 8.310 nan 0.000 0.439 130 H N 0.291 119.363 119.070 0.005 0.000 2.352 130 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 130 H C 2.498 177.786 175.328 -0.065 0.000 1.097 130 H CA 1.521 57.562 56.048 -0.012 0.000 1.311 130 H CB -0.133 29.635 29.762 0.009 0.000 1.377 130 H HN 0.517 nan 8.280 nan 0.000 0.504 131 Q N 0.484 120.284 119.800 0.000 0.000 2.291 131 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 131 Q C 0.926 176.834 176.000 -0.154 0.000 0.970 131 Q CA 0.994 56.746 55.803 -0.085 0.000 0.876 131 Q CB 0.055 28.713 28.738 -0.133 0.000 0.935 131 Q HN 0.492 nan 8.270 nan 0.000 0.455 132 N N -0.750 117.818 118.700 -0.220 0.000 2.268 132 N HA 0.128 4.868 4.740 -0.000 0.000 0.204 132 N C 0.047 175.505 175.510 -0.086 0.000 1.124 132 N CA 0.475 53.402 53.050 -0.205 0.000 0.838 132 N CB 1.110 39.403 38.487 -0.323 0.000 0.994 132 N HN 0.287 nan 8.380 nan 0.000 0.489 133 G N 0.672 109.452 108.800 -0.032 0.000 2.176 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 133 G C -0.204 174.714 174.900 0.031 0.000 1.024 133 G CA -0.125 44.974 45.100 -0.001 0.000 0.755 133 G HN 0.306 nan 8.290 nan 0.000 0.507 134 I N 0.291 120.912 120.570 0.084 0.000 2.466 134 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 134 I C 0.152 176.421 176.117 0.252 0.000 1.026 134 I CA -1.036 60.345 61.300 0.136 0.000 1.078 134 I CB 1.805 39.883 38.000 0.130 0.000 1.249 134 I HN -0.048 nan 8.210 nan 0.000 0.429 135 I N 5.039 125.725 120.570 0.193 0.000 2.354 135 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 135 I C 0.960 177.198 176.117 0.202 0.000 0.989 135 I CA -0.380 61.045 61.300 0.210 0.000 1.188 135 I CB 1.722 39.757 38.000 0.058 0.000 1.342 135 I HN 0.671 nan 8.210 nan 0.000 0.457 136 H N 6.349 125.497 119.070 0.130 0.000 2.307 136 H HA -0.019 4.537 4.556 -0.000 0.000 0.303 136 H C 1.042 176.339 175.328 -0.051 0.000 1.073 136 H CA 1.978 58.005 56.048 -0.035 0.000 1.338 136 H CB 0.278 29.944 29.762 -0.161 0.000 1.389 136 H HN 0.591 nan 8.280 nan 0.000 0.503 137 R N -1.483 119.139 120.500 0.204 0.000 3.884 137 R HA -0.191 4.149 4.340 -0.000 0.000 0.464 137 R C -0.381 176.006 176.300 0.145 0.000 0.963 137 R CA 1.205 57.378 56.100 0.121 0.000 1.408 137 R CB -1.700 28.629 30.300 0.047 0.000 2.054 137 R HN 0.400 nan 8.270 nan 0.000 0.522 138 D N 0.352 120.945 120.400 0.321 0.000 2.819 138 D HA 0.187 4.827 4.640 -0.000 0.000 0.326 138 D C -0.791 175.571 176.300 0.104 0.000 1.408 138 D CA -0.152 53.963 54.000 0.191 0.000 0.811 138 D CB 0.771 41.632 40.800 0.102 0.000 1.148 138 D HN -0.012 nan 8.370 nan 0.000 0.457 139 V N 2.781 122.670 119.914 -0.042 0.000 2.446 139 V HA 0.234 4.354 4.120 -0.000 0.000 0.276 139 V C 0.474 176.459 176.094 -0.181 0.000 1.030 139 V CA 0.492 62.637 62.300 -0.258 0.000 1.033 139 V CB 0.246 31.928 31.823 -0.236 0.000 0.993 139 V HN 0.260 nan 8.190 nan 0.000 0.477 140 K N 4.156 124.381 120.400 -0.293 0.000 2.642 140 K HA 0.445 4.765 4.320 -0.000 0.000 0.290 140 K C -2.968 173.364 176.600 -0.447 0.000 1.006 140 K CA -1.581 54.383 56.287 -0.539 0.000 0.869 140 K CB 1.323 33.484 32.500 -0.563 0.000 1.499 140 K HN 0.074 nan 8.250 nan 0.000 0.403 141 P HA -0.184 nan 4.420 nan 0.000 0.216 141 P C 1.147 178.332 177.300 -0.192 0.000 1.150 141 P CA 2.040 64.970 63.100 -0.283 0.000 0.837 141 P CB -0.020 31.541 31.700 -0.232 0.000 0.786 142 A N -0.794 121.912 122.820 -0.190 0.000 2.121 142 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 142 A C 1.638 179.163 177.584 -0.098 0.000 1.154 142 A CA 1.293 53.259 52.037 -0.118 0.000 0.679 142 A CB -0.940 18.000 19.000 -0.101 0.000 0.795 142 A HN 0.137 nan 8.150 nan 0.000 0.458 143 N N -0.493 118.134 118.700 -0.121 0.000 2.238 143 N HA 0.306 5.046 4.740 -0.000 0.000 0.222 143 N C -0.705 174.742 175.510 -0.105 0.000 1.133 143 N CA 0.268 53.264 53.050 -0.090 0.000 0.854 143 N CB 0.518 38.965 38.487 -0.066 0.000 1.041 143 N HN 0.422 nan 8.380 nan 0.000 0.510 144 I N 0.725 121.230 120.570 -0.108 0.000 2.534 144 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 144 I C -0.504 175.571 176.117 -0.070 0.000 1.077 144 I CA -0.351 60.892 61.300 -0.096 0.000 1.051 144 I CB 1.914 39.842 38.000 -0.120 0.000 1.234 144 I HN -0.297 nan 8.210 nan 0.000 0.425 145 M N 5.725 125.293 119.600 -0.053 0.000 2.644 145 M HA 0.598 5.078 4.480 -0.000 0.000 0.316 145 M C -0.982 175.290 176.300 -0.048 0.000 1.200 145 M CA -0.895 54.377 55.300 -0.048 0.000 0.944 145 M CB 2.585 35.157 32.600 -0.046 0.000 1.691 145 M HN 0.279 nan 8.290 nan 0.000 0.471 146 I N 0.860 121.403 120.570 -0.046 0.000 2.406 146 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 146 I C 0.259 176.346 176.117 -0.051 0.000 0.999 146 I CA -0.271 61.003 61.300 -0.043 0.000 1.124 146 I CB 1.470 39.450 38.000 -0.034 0.000 1.289 146 I HN 0.634 nan 8.210 nan 0.000 0.441 147 S N 3.622 119.288 115.700 -0.056 0.000 2.617 147 S HA 0.283 4.753 4.470 -0.000 0.000 0.255 147 S C 1.309 175.876 174.600 -0.055 0.000 1.318 147 S CA 0.224 58.382 58.200 -0.070 0.000 0.978 147 S CB 0.976 64.136 63.200 -0.066 0.000 0.961 147 S HN 0.764 nan 8.310 nan 0.000 0.582 148 A N 0.265 123.049 122.820 -0.059 0.000 2.238 148 A HA 0.087 4.407 4.320 -0.000 0.000 0.208 148 A C 1.682 179.249 177.584 -0.028 0.000 1.177 148 A CA 1.176 53.191 52.037 -0.037 0.000 0.804 148 A CB -0.578 18.402 19.000 -0.034 0.000 0.823 148 A HN 0.809 nan 8.150 nan 0.000 0.482 149 T N -4.299 110.235 114.554 -0.034 0.000 3.129 149 T HA 0.150 4.500 4.350 -0.000 0.000 0.267 149 T C 0.578 175.262 174.700 -0.027 0.000 1.018 149 T CA 0.397 62.481 62.100 -0.027 0.000 0.903 149 T CB -0.436 68.415 68.868 -0.028 0.000 1.067 149 T HN 0.423 nan 8.240 nan 0.000 0.549 150 N N 0.491 119.174 118.700 -0.029 0.000 2.909 150 N HA -0.142 4.598 4.740 -0.000 0.000 0.242 150 N C 0.330 175.821 175.510 -0.031 0.000 0.975 150 N CA 0.888 53.922 53.050 -0.027 0.000 0.921 150 N CB -1.606 36.869 38.487 -0.020 0.000 1.112 150 N HN 0.830 nan 8.380 nan 0.000 0.581 151 A N 0.647 123.445 122.820 -0.036 0.000 2.407 151 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 151 A C 0.733 178.295 177.584 -0.037 0.000 1.082 151 A CA -0.075 51.940 52.037 -0.037 0.000 0.785 151 A CB 0.822 19.797 19.000 -0.041 0.000 1.020 151 A HN 0.038 nan 8.150 nan 0.000 0.489 152 V N 3.242 123.137 119.914 -0.031 0.000 2.509 152 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 152 V C -0.010 176.072 176.094 -0.020 0.000 1.047 152 V CA -0.295 61.987 62.300 -0.030 0.000 0.952 152 V CB 1.332 33.138 31.823 -0.029 0.000 0.988 152 V HN 0.820 nan 8.190 nan 0.000 0.469 153 K N 3.955 124.341 120.400 -0.023 0.000 2.613 153 K HA 0.460 4.780 4.320 -0.000 0.000 0.248 153 K C -1.230 175.369 176.600 -0.001 0.000 0.959 153 K CA -0.532 55.753 56.287 -0.003 0.000 0.855 153 K CB 2.163 34.653 32.500 -0.015 0.000 1.143 153 K HN 0.388 nan 8.250 nan 0.000 0.437 154 V N 5.078 125.006 119.914 0.023 0.000 2.546 154 V HA 0.429 4.549 4.120 -0.000 0.000 0.284 154 V C 0.558 176.720 176.094 0.112 0.000 1.050 154 V CA -0.270 62.036 62.300 0.010 0.000 0.981 154 V CB 0.910 32.725 31.823 -0.014 0.000 0.990 154 V HN 0.782 nan 8.190 nan 0.000 0.474 155 M N 1.800 121.445 119.600 0.075 0.000 2.846 155 M HA 0.749 5.229 4.480 -0.000 0.000 0.282 155 M C -0.903 175.441 176.300 0.073 0.000 1.266 155 M CA -0.749 54.639 55.300 0.147 0.000 0.766 155 M CB 1.910 34.562 32.600 0.087 0.000 1.739 155 M HN 0.489 nan 8.290 nan 0.000 0.442 156 D N 0.802 121.255 120.400 0.088 0.000 3.830 156 D HA -0.159 4.481 4.640 -0.000 0.000 0.247 156 D C -1.381 174.730 176.300 -0.315 0.000 1.073 156 D CA 0.489 54.479 54.000 -0.017 0.000 1.116 156 D CB -1.025 39.772 40.800 -0.005 0.000 0.909 156 D HN 0.636 nan 8.370 nan 0.000 0.418 157 F N 0.771 120.610 119.950 -0.185 0.000 2.660 157 F HA 0.364 4.891 4.527 0.000 0.000 0.297 157 F C 2.265 177.953 175.800 -0.186 0.000 1.132 157 F CA 0.200 58.031 58.000 -0.282 0.000 1.372 157 F CB 0.454 39.342 39.000 -0.186 0.000 1.003 157 F HN 0.385 nan 8.300 nan 0.000 0.524 158 G N 1.331 110.106 108.800 -0.043 0.000 2.469 158 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 158 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 158 G C 1.427 176.327 174.900 0.000 0.000 1.136 158 G CA 1.477 46.579 45.100 0.003 0.000 0.759 158 G HN 0.591 nan 8.290 nan 0.000 0.562 159 I N -2.600 117.941 120.570 -0.048 0.000 4.050 159 I HA 0.687 4.857 4.170 -0.000 0.000 0.327 159 I C 1.030 177.123 176.117 -0.039 0.000 1.473 159 I CA -0.689 60.596 61.300 -0.026 0.000 1.124 159 I CB 0.381 38.375 38.000 -0.010 0.000 1.129 159 I HN 0.064 nan 8.210 nan 0.000 0.428 160 A N 1.692 124.471 122.820 -0.068 0.000 2.583 160 A HA 0.405 4.725 4.320 -0.000 0.000 0.231 160 A C 0.220 177.827 177.584 0.037 0.000 1.065 160 A CA 0.185 52.220 52.037 -0.003 0.000 0.760 160 A CB 0.203 19.294 19.000 0.151 0.000 1.001 160 A HN 0.444 nan 8.150 nan 0.000 0.509 161 R N 0.163 120.693 120.500 0.051 0.000 2.575 161 R HA 0.612 4.952 4.340 -0.000 0.000 0.293 161 R C -0.118 176.207 176.300 0.041 0.000 0.983 161 R CA -0.103 56.018 56.100 0.035 0.000 0.887 161 R CB 1.593 31.904 30.300 0.018 0.000 1.184 161 R HN 1.602 nan 8.270 nan 0.000 0.445 162 A N 4.317 127.152 122.820 0.025 0.000 2.343 162 A HA 0.445 4.765 4.320 -0.000 0.000 0.305 162 A C 0.797 178.385 177.584 0.006 0.000 1.308 162 A CA -0.438 51.609 52.037 0.016 0.000 0.949 162 A CB -0.578 18.424 19.000 0.003 0.000 1.148 162 A HN 0.931 nan 8.150 nan 0.000 0.545 181 Q N -1.007 118.758 119.800 -0.058 0.000 2.364 181 Q HA -0.041 4.299 4.340 -0.000 0.000 0.207 181 Q C 0.498 176.234 176.000 -0.440 0.000 0.970 181 Q CA 1.569 57.200 55.803 -0.286 0.000 0.888 181 Q CB -0.134 28.211 28.738 -0.656 0.000 0.951 181 Q HN 0.841 nan 8.270 nan 0.000 0.469 182 Y N -0.948 119.467 120.300 0.192 0.000 2.500 182 Y HA 0.258 4.808 4.550 -0.000 0.000 0.246 182 Y C 0.346 176.268 175.900 0.036 0.000 1.146 182 Y CA -0.395 57.778 58.100 0.122 0.000 1.230 182 Y CB 0.644 39.145 38.460 0.068 0.000 1.214 182 Y HN -0.068 nan 8.280 nan 0.000 0.526 183 L N 1.573 122.766 121.223 -0.050 0.000 2.380 183 L HA 0.220 4.560 4.340 -0.000 0.000 0.273 183 L C 0.833 177.446 176.870 -0.430 0.000 1.138 183 L CA -0.461 54.279 54.840 -0.166 0.000 0.832 183 L CB 0.943 42.913 42.059 -0.149 0.000 1.124 183 L HN 0.202 nan 8.230 nan 0.000 0.454 184 S N 2.641 118.136 115.700 -0.343 0.000 2.603 184 S HA 0.237 4.707 4.470 -0.000 0.000 0.268 184 S C -1.912 172.336 174.600 -0.588 0.000 1.317 184 S CA -1.137 56.618 58.200 -0.743 0.000 1.012 184 S CB 1.201 64.142 63.200 -0.431 0.000 0.926 184 S HN 0.412 nan 8.310 nan 0.000 0.539 185 P HA -0.143 nan 4.420 nan 0.000 0.217 185 P C 1.648 178.818 177.300 -0.217 0.000 1.150 185 P CA 1.241 64.146 63.100 -0.326 0.000 0.832 185 P CB -0.057 31.478 31.700 -0.275 0.000 0.787 186 E N 0.556 120.630 120.200 -0.210 0.000 2.077 186 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 186 E C 2.045 178.578 176.600 -0.111 0.000 0.989 186 E CA 1.271 57.592 56.400 -0.131 0.000 0.800 186 E CB -1.176 28.461 29.700 -0.105 0.000 0.746 186 E HN 0.317 nan 8.360 nan 0.000 0.452 187 Q N 0.591 120.313 119.800 -0.129 0.000 2.224 187 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 187 Q C 2.184 178.135 176.000 -0.081 0.000 0.970 187 Q CA 1.302 57.050 55.803 -0.091 0.000 0.865 187 Q CB -0.132 28.554 28.738 -0.087 0.000 0.922 187 Q HN 0.413 nan 8.270 nan 0.000 0.445 188 A N 0.932 123.687 122.820 -0.108 0.000 1.865 188 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 188 A C 1.874 179.428 177.584 -0.050 0.000 1.191 188 A CA 1.646 53.638 52.037 -0.076 0.000 0.623 188 A CB -0.409 18.538 19.000 -0.088 0.000 0.826 188 A HN 0.235 nan 8.150 nan 0.000 0.444 189 R N -0.576 119.890 120.500 -0.056 0.000 2.346 189 R HA 0.215 4.555 4.340 -0.000 0.000 0.199 189 R C 1.262 177.541 176.300 -0.035 0.000 1.015 189 R CA 0.705 56.781 56.100 -0.041 0.000 1.058 189 R CB -0.832 29.442 30.300 -0.044 0.000 0.921 189 R HN 0.760 nan 8.270 nan 0.000 0.475 190 G N 0.916 109.694 108.800 -0.036 0.000 2.296 190 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.282 190 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.282 190 G C -0.190 174.691 174.900 -0.031 0.000 1.014 190 G CA 0.636 45.718 45.100 -0.029 0.000 0.812 190 G HN 0.341 nan 8.290 nan 0.000 0.508 191 D N 0.258 120.635 120.400 -0.039 0.000 2.346 191 D HA 0.425 5.065 4.640 -0.000 0.000 0.249 191 D C 1.403 177.682 176.300 -0.035 0.000 1.308 191 D CA 0.610 54.587 54.000 -0.038 0.000 0.987 191 D CB 0.312 41.083 40.800 -0.048 0.000 1.114 191 D HN 0.433 nan 8.370 nan 0.000 0.529 192 S N -0.375 115.305 115.700 -0.034 0.000 2.498 192 S HA 0.298 4.768 4.470 -0.000 0.000 0.281 192 S C 0.065 174.642 174.600 -0.038 0.000 1.265 192 S CA -0.923 57.258 58.200 -0.032 0.000 1.071 192 S CB 0.335 63.518 63.200 -0.029 0.000 0.894 192 S HN 0.388 nan 8.310 nan 0.000 0.491 193 V N 1.545 121.437 119.914 -0.036 0.000 2.513 193 V HA 0.821 4.941 4.120 -0.000 0.000 0.299 193 V C -0.801 175.268 176.094 -0.042 0.000 1.035 193 V CA -0.689 61.587 62.300 -0.039 0.000 0.889 193 V CB 1.460 33.264 31.823 -0.033 0.000 0.988 193 V HN 1.013 nan 8.190 nan 0.000 0.440 194 D N 4.605 124.973 120.400 -0.054 0.000 2.801 194 D HA 0.638 5.278 4.640 -0.000 0.000 0.277 194 D C 1.035 177.253 176.300 -0.138 0.000 1.125 194 D CA -0.019 53.930 54.000 -0.086 0.000 1.102 194 D CB 1.150 41.905 40.800 -0.075 0.000 1.400 194 D HN 0.716 nan 8.370 nan 0.000 0.601 195 A N -0.589 122.075 122.820 -0.261 0.000 1.986 195 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 195 A C 1.943 179.439 177.584 -0.147 0.000 1.171 195 A CA 1.696 53.440 52.037 -0.488 0.000 0.640 195 A CB -0.800 17.831 19.000 -0.615 0.000 0.811 195 A HN 0.470 nan 8.150 nan 0.000 0.451 196 R N 0.351 120.821 120.500 -0.050 0.000 2.235 196 R HA 0.012 4.352 4.340 -0.000 0.000 0.213 196 R C 2.189 178.537 176.300 0.079 0.000 1.059 196 R CA 1.168 57.293 56.100 0.042 0.000 0.997 196 R CB -0.341 29.987 30.300 0.045 0.000 0.884 196 R HN 0.552 nan 8.270 nan 0.000 0.462 197 S N 0.968 116.689 115.700 0.035 0.000 2.368 197 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 197 S C 1.119 175.792 174.600 0.122 0.000 1.029 197 S CA 1.284 59.516 58.200 0.053 0.000 0.988 197 S CB -0.176 63.023 63.200 -0.001 0.000 0.838 197 S HN 0.250 nan 8.310 nan 0.000 0.462 198 D N 1.345 121.816 120.400 0.119 0.000 2.144 198 D HA -0.025 4.615 4.640 -0.000 0.000 0.199 198 D C 2.025 178.421 176.300 0.160 0.000 0.984 198 D CA 0.518 54.614 54.000 0.159 0.000 0.834 198 D CB -0.502 40.467 40.800 0.282 0.000 0.955 198 D HN 0.179 nan 8.370 nan 0.000 0.465 199 V N 0.444 120.467 119.914 0.182 0.000 2.295 199 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 199 V C 2.151 178.355 176.094 0.182 0.000 1.049 199 V CA 1.535 63.941 62.300 0.177 0.000 1.024 199 V CB -0.634 31.312 31.823 0.205 0.000 0.648 199 V HN 0.218 nan 8.190 nan 0.000 0.447 200 Y N 1.197 121.550 120.300 0.089 0.000 2.128 200 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 200 Y C 2.790 178.743 175.900 0.087 0.000 1.154 200 Y CA 2.160 60.312 58.100 0.085 0.000 1.149 200 Y CB -0.247 38.245 38.460 0.053 0.000 0.976 200 Y HN 0.226 nan 8.280 nan 0.000 0.505 201 S N 0.199 116.074 115.700 0.291 0.000 2.382 201 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 201 S C 1.811 176.464 174.600 0.088 0.000 1.027 201 S CA 1.218 59.541 58.200 0.206 0.000 0.991 201 S CB -0.559 62.739 63.200 0.165 0.000 0.823 201 S HN 0.314 nan 8.310 nan 0.000 0.469 202 L N 1.946 123.198 121.223 0.047 0.000 2.046 202 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 202 L C 2.491 179.366 176.870 0.008 0.000 1.077 202 L CA 1.747 56.591 54.840 0.005 0.000 0.747 202 L CB -1.800 40.260 42.059 0.002 0.000 0.896 202 L HN 0.378 nan 8.230 nan 0.000 0.432 203 G N -1.578 107.217 108.800 -0.007 0.000 2.440 203 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 203 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 203 G C 1.734 176.619 174.900 -0.024 0.000 1.154 203 G CA 1.083 46.163 45.100 -0.034 0.000 0.767 203 G HN 0.489 nan 8.290 nan 0.000 0.552 204 C N -0.183 119.085 119.300 -0.053 0.000 2.429 204 C HA 0.013 4.473 4.460 -0.000 0.000 0.277 204 C C 3.075 178.170 174.990 0.175 0.000 1.262 204 C CA 0.687 59.735 59.018 0.050 0.000 1.733 204 C CB -0.908 26.956 27.740 0.208 0.000 2.010 204 C HN 0.287 nan 8.230 nan 0.000 0.483 205 V N 0.816 120.807 119.914 0.129 0.000 2.358 205 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 205 V C 2.346 178.475 176.094 0.058 0.000 1.047 205 V CA 1.854 64.191 62.300 0.061 0.000 1.035 205 V CB -0.717 31.073 31.823 -0.054 0.000 0.658 205 V HN 0.520 nan 8.190 nan 0.000 0.452 206 L N -0.425 120.826 121.223 0.047 0.000 2.046 206 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 206 L C 2.281 179.187 176.870 0.061 0.000 1.077 206 L CA 2.073 56.932 54.840 0.032 0.000 0.747 206 L CB -0.896 41.173 42.059 0.017 0.000 0.896 206 L HN 0.437 nan 8.230 nan 0.000 0.432 207 Y N 0.233 120.506 120.300 -0.044 0.000 2.165 207 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 207 Y C 2.671 178.538 175.900 -0.055 0.000 1.155 207 Y CA 2.160 60.222 58.100 -0.064 0.000 1.164 207 Y CB 0.063 38.460 38.460 -0.106 0.000 0.978 207 Y HN 0.465 nan 8.280 nan 0.000 0.513 208 E N -0.402 119.943 120.200 0.241 0.000 2.072 208 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 208 E C 2.109 178.737 176.600 0.047 0.000 0.982 208 E CA 1.513 58.011 56.400 0.163 0.000 0.803 208 E CB -0.134 29.678 29.700 0.187 0.000 0.755 208 E HN 0.438 nan 8.360 nan 0.000 0.453 209 V N -0.820 119.104 119.914 0.018 0.000 2.970 209 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 209 V C 1.926 177.975 176.094 -0.074 0.000 1.100 209 V CA 1.049 63.332 62.300 -0.028 0.000 1.122 209 V CB -0.383 31.425 31.823 -0.025 0.000 0.721 209 V HN 0.210 nan 8.190 nan 0.000 0.483 210 L N 1.128 122.297 121.223 -0.091 0.000 2.249 210 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 210 L C 2.624 179.339 176.870 -0.258 0.000 1.090 210 L CA 1.596 56.348 54.840 -0.147 0.000 0.802 210 L CB -0.288 41.683 42.059 -0.146 0.000 0.947 210 L HN 0.624 nan 8.230 nan 0.000 0.453 211 T N -5.716 108.698 114.554 -0.233 0.000 2.969 211 T HA 0.290 4.639 4.350 -0.000 0.000 0.250 211 T C 1.410 175.986 174.700 -0.207 0.000 1.021 211 T CA 0.573 62.513 62.100 -0.266 0.000 1.003 211 T CB 1.090 69.868 68.868 -0.151 0.000 1.040 211 T HN 0.311 nan 8.240 nan 0.000 0.492 212 G N 0.873 109.609 108.800 -0.107 0.000 2.176 212 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.232 212 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.232 212 G C -0.247 174.670 174.900 0.028 0.000 0.986 212 G CA 0.088 45.160 45.100 -0.048 0.000 0.643 212 G HN 0.645 nan 8.290 nan 0.000 0.522 213 E N 0.554 120.795 120.200 0.068 0.000 2.340 213 E HA 0.412 4.762 4.350 -0.000 0.000 0.273 213 E C -2.814 173.856 176.600 0.116 0.000 0.891 213 E CA -1.773 54.677 56.400 0.084 0.000 0.757 213 E CB 3.278 33.021 29.700 0.072 0.000 1.231 213 E HN 0.131 nan 8.360 nan 0.000 0.439 214 P HA 0.135 nan 4.420 nan 0.000 0.274 214 P C -2.083 174.929 177.300 -0.480 0.000 1.256 214 P CA -1.132 61.898 63.100 -0.117 0.000 0.795 214 P CB 0.263 31.855 31.700 -0.181 0.000 1.038 215 P HA -0.035 nan 4.420 nan 0.000 0.217 215 P C -0.136 176.376 177.300 -1.314 0.000 1.150 215 P CA 1.545 63.645 63.100 -1.667 0.000 0.832 215 P CB -0.021 30.602 31.700 -1.796 0.000 0.787 216 F N -0.636 119.068 119.950 -0.410 0.000 2.540 216 F HA 0.469 4.995 4.527 -0.000 0.000 0.317 216 F C 0.711 176.367 175.800 -0.240 0.000 1.104 216 F CA -0.760 57.046 58.000 -0.324 0.000 0.913 216 F CB 1.866 40.594 39.000 -0.453 0.000 1.170 216 F HN -0.293 nan 8.300 nan 0.000 0.450 217 T N -0.757 113.816 114.554 0.033 0.000 2.887 217 T HA 0.989 5.339 4.350 -0.000 0.000 0.292 217 T C -0.444 174.271 174.700 0.025 0.000 1.087 217 T CA -1.025 61.078 62.100 0.005 0.000 1.009 217 T CB 2.078 70.943 68.868 -0.005 0.000 1.203 217 T HN 1.097 nan 8.240 nan 0.000 0.518 218 G N -1.634 107.175 108.800 0.015 0.000 2.489 218 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 218 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 218 G C -0.087 174.821 174.900 0.012 0.000 1.487 218 G CA 0.115 45.225 45.100 0.017 0.000 0.795 218 G HN 0.864 nan 8.290 nan 0.000 0.513 219 D N -1.467 118.939 120.400 0.010 0.000 2.378 219 D HA 0.442 5.082 4.640 -0.000 0.000 0.227 219 D C 1.142 177.446 176.300 0.007 0.000 1.012 219 D CA 1.630 55.635 54.000 0.008 0.000 0.905 219 D CB -0.143 nan 40.800 nan 0.000 0.895 219 D HN 1.582 nan 8.370 nan 0.000 0.532 220 S N -3.134 112.571 115.700 0.009 0.000 2.587 220 S HA 0.513 4.983 4.470 -0.000 0.000 0.269 220 S C -2.782 171.827 174.600 0.015 0.000 1.154 220 S CA -0.565 57.641 58.200 0.010 0.000 0.824 220 S CB 1.688 64.891 63.200 0.004 0.000 1.118 220 S HN -0.117 nan 8.310 nan 0.000 0.462 221 P HA 0.021 nan 4.420 nan 0.000 0.217 221 P C 1.588 178.908 177.300 0.032 0.000 1.151 221 P CA 0.572 63.689 63.100 0.028 0.000 0.828 221 P CB 0.023 31.739 31.700 0.027 0.000 0.788 222 V N -0.173 119.756 119.914 0.024 0.000 2.490 222 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 222 V C 2.441 178.565 176.094 0.050 0.000 1.061 222 V CA 2.537 64.855 62.300 0.030 0.000 1.064 222 V CB -1.058 30.772 31.823 0.012 0.000 0.670 222 V HN 0.199 nan 8.190 nan 0.000 0.461 223 S N -1.207 114.513 115.700 0.034 0.000 2.395 223 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 223 S C 1.910 176.531 174.600 0.035 0.000 1.027 223 S CA 1.626 59.856 58.200 0.049 0.000 0.965 223 S CB -0.001 63.211 63.200 0.021 0.000 0.812 223 S HN 0.416 nan 8.310 nan 0.000 0.482 224 V N 2.370 122.291 119.914 0.012 0.000 2.343 224 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 224 V C 3.025 179.102 176.094 -0.028 0.000 1.051 224 V CA 1.753 64.038 62.300 -0.024 0.000 1.036 224 V CB -1.408 30.427 31.823 0.020 0.000 0.654 224 V HN 0.637 nan 8.190 nan 0.000 0.451 225 A N -0.747 122.108 122.820 0.058 0.000 1.898 225 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 225 A C 2.173 179.752 177.584 -0.010 0.000 1.181 225 A CA 1.974 54.056 52.037 0.074 0.000 0.620 225 A CB -0.801 18.231 19.000 0.055 0.000 0.819 225 A HN 0.645 nan 8.150 nan 0.000 0.442 226 Y N 0.627 120.861 120.300 -0.109 0.000 2.207 226 Y HA -0.267 4.283 4.550 -0.000 0.000 0.287 226 Y C 2.401 178.162 175.900 -0.232 0.000 1.156 226 Y CA 2.329 60.349 58.100 -0.135 0.000 1.182 226 Y CB -0.470 37.927 38.460 -0.106 0.000 0.979 226 Y HN 0.451 nan 8.280 nan 0.000 0.521 227 Q N -1.175 118.331 119.800 -0.490 0.000 2.046 227 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 227 Q C 2.162 177.403 176.000 -1.265 0.000 0.975 227 Q CA 1.471 56.723 55.803 -0.919 0.000 0.836 227 Q CB -0.297 27.884 28.738 -0.928 0.000 0.896 227 Q HN 0.589 nan 8.270 nan 0.000 0.428 228 H N -0.639 117.892 119.070 -0.899 0.000 2.422 228 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 228 H C 2.057 177.174 175.328 -0.352 0.000 1.098 228 H CA 1.416 57.163 56.048 -0.502 0.000 1.315 228 H CB 0.133 29.779 29.762 -0.193 0.000 1.382 228 H HN 0.103 nan 8.280 nan 0.000 0.523 229 V N 0.585 120.339 119.914 -0.266 0.000 2.446 229 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 229 V C 2.279 178.204 176.094 -0.282 0.000 1.039 229 V CA 1.291 63.454 62.300 -0.229 0.000 1.045 229 V CB 0.049 31.762 31.823 -0.183 0.000 0.681 229 V HN 0.304 nan 8.190 nan 0.000 0.459 230 R N -0.132 120.073 120.500 -0.492 0.000 2.279 230 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 230 R C 0.336 176.425 176.300 -0.351 0.000 0.905 230 R CA 0.161 55.979 56.100 -0.471 0.000 1.044 230 R CB 0.484 30.310 30.300 -0.789 0.000 1.056 230 R HN 0.510 nan 8.270 nan 0.000 0.535 231 E N 1.694 121.659 120.200 -0.393 0.000 2.183 231 E HA 0.195 4.545 4.350 -0.000 0.000 0.271 231 E C -0.934 175.681 176.600 0.026 0.000 0.919 231 E CA -0.584 55.701 56.400 -0.192 0.000 0.781 231 E CB 1.818 31.392 29.700 -0.209 0.000 1.140 231 E HN -0.038 nan 8.360 nan 0.000 0.402 232 D N 3.684 124.143 120.400 0.099 0.000 2.389 232 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 232 D C -2.049 174.406 176.300 0.258 0.000 1.128 232 D CA -1.122 52.980 54.000 0.169 0.000 0.884 232 D CB 0.737 41.594 40.800 0.097 0.000 1.194 232 D HN 0.103 nan 8.370 nan 0.000 0.441 233 P HA 0.153 nan 4.420 nan 0.000 0.272 233 P C 0.129 177.464 177.300 0.058 0.000 1.223 233 P CA -0.275 62.807 63.100 -0.031 0.000 0.784 233 P CB 0.723 32.311 31.700 -0.187 0.000 0.923 234 I N 3.503 124.106 120.570 0.056 0.000 2.533 234 I HA 0.088 4.258 4.170 -0.000 0.000 0.284 234 I C -1.840 174.362 176.117 0.141 0.000 1.109 234 I CA -1.920 59.442 61.300 0.103 0.000 1.412 234 I CB 0.179 38.237 38.000 0.098 0.000 1.396 234 I HN 0.172 nan 8.210 nan 0.000 0.543 235 P HA -0.029 nan 4.420 nan 0.000 0.263 235 P C -2.013 175.245 177.300 -0.070 0.000 1.175 235 P CA -0.705 62.405 63.100 0.016 0.000 0.761 235 P CB 0.013 31.715 31.700 0.004 0.000 0.794 236 P HA -0.222 nan 4.420 nan 0.000 0.216 236 P C 1.478 178.669 177.300 -0.182 0.000 1.150 236 P CA 1.790 64.643 63.100 -0.412 0.000 0.843 236 P CB -0.331 31.078 31.700 -0.485 0.000 0.787 237 S N -0.519 115.118 115.700 -0.105 0.000 2.419 237 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 237 S C 2.013 176.590 174.600 -0.039 0.000 1.016 237 S CA 1.154 59.320 58.200 -0.058 0.000 0.974 237 S CB -1.342 61.831 63.200 -0.045 0.000 0.786 237 S HN 0.143 nan 8.310 nan 0.000 0.492 238 A N 1.595 124.396 122.820 -0.031 0.000 2.119 238 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 238 A C 2.300 179.886 177.584 0.002 0.000 1.152 238 A CA 0.340 52.371 52.037 -0.011 0.000 0.708 238 A CB -0.217 18.785 19.000 0.003 0.000 0.805 238 A HN 0.465 nan 8.150 nan 0.000 0.460 239 R N -1.494 119.008 120.500 0.003 0.000 2.206 239 R HA 0.155 4.495 4.340 -0.000 0.000 0.198 239 R C 0.010 176.364 176.300 0.091 0.000 0.986 239 R CA 0.390 56.514 56.100 0.039 0.000 1.029 239 R CB 0.142 30.467 30.300 0.041 0.000 0.966 239 R HN 0.625 nan 8.270 nan 0.000 0.487 240 H N 0.145 119.176 119.070 -0.065 0.000 2.954 240 H HA 0.257 4.813 4.556 -0.000 0.000 0.361 240 H C -1.106 174.187 175.328 -0.058 0.000 1.122 240 H CA -0.043 55.970 56.048 -0.058 0.000 1.217 240 H CB 2.000 31.720 29.762 -0.071 0.000 1.776 240 H HN 0.150 nan 8.280 nan 0.000 0.533 241 E N 0.690 120.612 120.200 -0.464 0.000 2.392 241 E HA 0.400 4.750 4.350 -0.000 0.000 0.259 241 E C 1.096 177.576 176.600 -0.200 0.000 1.108 241 E CA -0.067 56.163 56.400 -0.285 0.000 0.916 241 E CB 0.092 29.629 29.700 -0.273 0.000 0.989 241 E HN 1.037 nan 8.360 nan 0.000 0.432 242 G N -0.414 108.325 108.800 -0.102 0.000 2.149 242 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.235 242 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.235 242 G C -0.236 174.650 174.900 -0.025 0.000 1.018 242 G CA 0.260 45.328 45.100 -0.054 0.000 0.728 242 G HN 0.787 nan 8.290 nan 0.000 0.508 243 L N 1.449 122.655 121.223 -0.028 0.000 2.365 243 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 243 L C 0.945 177.796 176.870 -0.032 0.000 1.000 243 L CA -0.595 54.230 54.840 -0.026 0.000 0.819 243 L CB 1.833 43.875 42.059 -0.029 0.000 1.284 243 L HN 0.505 nan 8.230 nan 0.000 0.418 244 S N 1.544 117.226 115.700 -0.030 0.000 2.617 244 S HA 0.533 5.003 4.470 -0.000 0.000 0.269 244 S C 1.217 175.804 174.600 -0.021 0.000 1.292 244 S CA -0.034 58.152 58.200 -0.025 0.000 1.010 244 S CB 1.272 64.459 63.200 -0.022 0.000 0.944 244 S HN 0.738 nan 8.310 nan 0.000 0.536 245 A N 1.113 123.924 122.820 -0.015 0.000 1.972 245 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 245 A C 1.744 179.327 177.584 -0.002 0.000 1.169 245 A CA 1.600 53.631 52.037 -0.010 0.000 0.635 245 A CB -0.990 18.006 19.000 -0.006 0.000 0.810 245 A HN 0.872 nan 8.150 nan 0.000 0.446 246 D N -0.094 120.306 120.400 0.001 0.000 2.117 246 D HA -0.115 4.524 4.640 -0.000 0.000 0.197 246 D C 1.909 178.220 176.300 0.018 0.000 0.987 246 D CA 0.795 54.803 54.000 0.013 0.000 0.829 246 D CB -0.291 40.517 40.800 0.014 0.000 0.961 246 D HN 0.413 nan 8.370 nan 0.000 0.460 247 L N 0.730 121.955 121.223 0.002 0.000 2.056 247 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 247 L C 1.878 178.743 176.870 -0.008 0.000 1.078 247 L CA 1.163 56.001 54.840 -0.003 0.000 0.749 247 L CB -0.168 41.877 42.059 -0.023 0.000 0.901 247 L HN -0.062 nan 8.230 nan 0.000 0.433 248 D N 0.108 120.495 120.400 -0.021 0.000 2.116 248 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 248 D C 2.141 178.445 176.300 0.008 0.000 0.998 248 D CA 1.629 55.614 54.000 -0.025 0.000 0.836 248 D CB -0.037 40.750 40.800 -0.023 0.000 0.951 248 D HN 0.367 nan 8.370 nan 0.000 0.449 249 A N 0.418 123.249 122.820 0.019 0.000 1.902 249 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 249 A C 2.570 180.193 177.584 0.065 0.000 1.181 249 A CA 1.431 53.488 52.037 0.032 0.000 0.623 249 A CB -0.749 18.269 19.000 0.030 0.000 0.818 249 A HN 0.163 nan 8.150 nan 0.000 0.443 250 V N -0.391 119.583 119.914 0.100 0.000 2.295 250 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 250 V C 2.579 178.790 176.094 0.195 0.000 1.049 250 V CA 2.021 64.441 62.300 0.199 0.000 1.024 250 V CB -0.789 31.124 31.823 0.150 0.000 0.648 250 V HN 0.381 nan 8.190 nan 0.000 0.447 251 V N -0.656 119.318 119.914 0.100 0.000 2.307 251 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 251 V C 2.349 178.490 176.094 0.078 0.000 1.045 251 V CA 1.585 63.935 62.300 0.083 0.000 1.024 251 V CB -0.588 31.258 31.823 0.038 0.000 0.651 251 V HN 0.383 nan 8.190 nan 0.000 0.449 252 L N 0.118 121.379 121.223 0.063 0.000 2.191 252 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 252 L C 2.357 179.243 176.870 0.027 0.000 1.103 252 L CA 1.925 56.796 54.840 0.051 0.000 0.769 252 L CB -0.900 41.185 42.059 0.043 0.000 0.908 252 L HN 0.392 nan 8.230 nan 0.000 0.438 253 K N -0.657 119.745 120.400 0.003 0.000 2.076 253 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 253 K C 2.074 178.633 176.600 -0.069 0.000 1.051 253 K CA 1.076 57.302 56.287 -0.103 0.000 0.949 253 K CB -0.089 32.240 32.500 -0.284 0.000 0.726 253 K HN 0.177 nan 8.250 nan 0.000 0.443 254 A N 1.076 123.948 122.820 0.087 0.000 1.972 254 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 254 A C 1.744 179.352 177.584 0.041 0.000 1.169 254 A CA 1.121 53.256 52.037 0.162 0.000 0.635 254 A CB -0.460 18.659 19.000 0.198 0.000 0.810 254 A HN 0.350 nan 8.150 nan 0.000 0.446 255 L N -0.024 121.179 121.223 -0.033 0.000 2.653 255 L HA 0.270 4.610 4.340 -0.000 0.000 0.232 255 L C 1.018 177.998 176.870 0.183 0.000 1.169 255 L CA -0.332 54.431 54.840 -0.128 0.000 0.951 255 L CB -0.426 41.525 42.059 -0.180 0.000 1.181 255 L HN 0.336 nan 8.230 nan 0.000 0.460 256 A N 0.199 123.116 122.820 0.161 0.000 2.511 256 A HA 0.140 4.460 4.320 -0.000 0.000 0.242 256 A C 1.194 178.906 177.584 0.213 0.000 1.069 256 A CA -0.237 51.888 52.037 0.146 0.000 0.763 256 A CB 0.480 19.515 19.000 0.058 0.000 1.001 256 A HN 0.112 nan 8.150 nan 0.000 0.498 257 K N 1.781 122.270 120.400 0.148 0.000 2.002 257 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 257 K C 0.744 177.360 176.600 0.027 0.000 1.048 257 K CA 1.460 57.798 56.287 0.084 0.000 0.930 257 K CB -0.747 31.773 32.500 0.033 0.000 0.714 257 K HN 0.832 nan 8.250 nan 0.000 0.438 258 N N 1.481 120.195 118.700 0.022 0.000 2.470 258 N HA 0.010 4.750 4.740 -0.000 0.000 0.268 258 N C -2.021 173.498 175.510 0.014 0.000 1.136 258 N CA -1.275 51.777 53.050 0.003 0.000 0.961 258 N CB 1.457 39.944 38.487 -0.001 0.000 1.067 258 N HN -0.204 nan 8.380 nan 0.000 0.468 259 P HA -0.179 nan 4.420 nan 0.000 0.216 259 P C 0.541 177.847 177.300 0.011 0.000 1.150 259 P CA 1.078 64.186 63.100 0.013 0.000 0.843 259 P CB 0.238 31.936 31.700 -0.004 0.000 0.787 260 E N -0.946 119.254 120.200 0.000 0.000 2.265 260 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 260 E C 1.245 177.838 176.600 -0.013 0.000 0.996 260 E CA 0.809 57.206 56.400 -0.004 0.000 0.832 260 E CB -0.781 28.915 29.700 -0.007 0.000 0.756 260 E HN 0.370 nan 8.360 nan 0.000 0.491 261 N N 0.491 119.183 118.700 -0.014 0.000 2.280 261 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 261 N C 0.501 175.965 175.510 -0.076 0.000 1.109 261 N CA 0.109 53.137 53.050 -0.037 0.000 0.855 261 N CB 0.680 39.154 38.487 -0.020 0.000 0.974 261 N HN 0.123 nan 8.380 nan 0.000 0.482 262 R N -0.311 120.160 120.500 -0.048 0.000 2.527 262 R HA 0.267 4.607 4.340 -0.000 0.000 0.243 262 R C -0.343 175.875 176.300 -0.137 0.000 1.206 262 R CA -0.643 55.411 56.100 -0.077 0.000 1.134 262 R CB 0.249 30.591 30.300 0.069 0.000 1.347 262 R HN -0.017 nan 8.270 nan 0.000 0.580 263 Y N 1.776 122.106 120.300 0.051 0.000 2.620 263 Y HA -0.093 4.457 4.550 -0.000 0.000 0.330 263 Y C 1.573 177.500 175.900 0.045 0.000 1.186 263 Y CA 0.274 58.400 58.100 0.044 0.000 1.467 263 Y CB 0.392 38.879 38.460 0.045 0.000 1.262 263 Y HN 0.352 nan 8.280 nan 0.000 0.550 264 Q N 1.293 121.195 119.800 0.171 0.000 2.297 264 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 264 Q C 0.592 176.657 176.000 0.109 0.000 0.962 264 Q CA 1.076 56.942 55.803 0.105 0.000 0.879 264 Q CB -0.094 28.686 28.738 0.070 0.000 0.947 264 Q HN 0.838 nan 8.270 nan 0.000 0.462 265 T N -5.713 108.929 114.554 0.146 0.000 2.864 265 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 265 T C 0.620 175.405 174.700 0.142 0.000 1.166 265 T CA -0.294 61.890 62.100 0.140 0.000 1.007 265 T CB 1.496 70.430 68.868 0.111 0.000 1.219 265 T HN -0.105 nan 8.240 nan 0.000 0.506 266 A N 0.471 123.380 122.820 0.147 0.000 2.066 266 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 266 A C 2.455 180.029 177.584 -0.017 0.000 1.157 266 A CA 1.549 53.620 52.037 0.057 0.000 0.670 266 A CB -1.353 17.670 19.000 0.038 0.000 0.804 266 A HN 1.308 nan 8.150 nan 0.000 0.453 267 A N 0.173 123.001 122.820 0.014 0.000 1.902 267 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 267 A C 1.916 179.477 177.584 -0.038 0.000 1.181 267 A CA 1.647 53.680 52.037 -0.006 0.000 0.623 267 A CB -0.505 18.511 19.000 0.027 0.000 0.818 267 A HN 0.620 nan 8.150 nan 0.000 0.443 268 E N -1.082 119.112 120.200 -0.011 0.000 2.077 268 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 268 E C 2.048 178.464 176.600 -0.306 0.000 0.989 268 E CA 1.345 57.740 56.400 -0.008 0.000 0.800 268 E CB -0.249 29.555 29.700 0.175 0.000 0.746 268 E HN 0.737 nan 8.360 nan 0.000 0.452 269 M N 0.725 120.000 119.600 -0.542 0.000 2.086 269 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 269 M C 2.455 178.442 176.300 -0.522 0.000 1.067 269 M CA 1.480 56.144 55.300 -1.061 0.000 1.116 269 M CB 0.021 32.239 32.600 -0.636 0.000 1.348 269 M HN -0.097 nan 8.290 nan 0.000 0.407 270 R N 0.051 120.390 120.500 -0.268 0.000 2.083 270 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 270 R C 2.082 178.307 176.300 -0.124 0.000 1.137 270 R CA 1.757 57.764 56.100 -0.156 0.000 0.951 270 R CB -0.482 29.761 30.300 -0.096 0.000 0.851 270 R HN 0.516 nan 8.270 nan 0.000 0.434 271 A N 1.056 123.811 122.820 -0.107 0.000 1.892 271 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 271 A C 1.788 179.347 177.584 -0.043 0.000 1.188 271 A CA 2.089 54.094 52.037 -0.053 0.000 0.631 271 A CB -0.713 18.276 19.000 -0.019 0.000 0.822 271 A HN 0.406 nan 8.150 nan 0.000 0.447 272 D N -0.335 120.019 120.400 -0.077 0.000 2.117 272 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 272 D C 1.935 178.221 176.300 -0.023 0.000 0.987 272 D CA 0.910 54.899 54.000 -0.019 0.000 0.829 272 D CB -0.240 40.584 40.800 0.040 0.000 0.961 272 D HN 0.446 nan 8.370 nan 0.000 0.460 273 L N -0.239 120.940 121.223 -0.074 0.000 2.046 273 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 273 L C 2.514 179.395 176.870 0.018 0.000 1.077 273 L CA 0.530 55.354 54.840 -0.027 0.000 0.747 273 L CB -0.324 41.704 42.059 -0.051 0.000 0.896 273 L HN -0.041 nan 8.230 nan 0.000 0.432 274 V N -0.224 119.687 119.914 -0.005 0.000 2.392 274 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 274 V C 2.648 178.774 176.094 0.053 0.000 1.059 274 V CA 1.749 64.056 62.300 0.011 0.000 1.051 274 V CB -0.578 31.230 31.823 -0.024 0.000 0.658 274 V HN 0.403 nan 8.190 nan 0.000 0.455 275 R N -0.748 119.774 120.500 0.036 0.000 2.092 275 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 275 R C 2.204 178.534 176.300 0.049 0.000 1.119 275 R CA 1.293 57.418 56.100 0.041 0.000 0.970 275 R CB -0.346 29.975 30.300 0.035 0.000 0.864 275 R HN 0.426 nan 8.270 nan 0.000 0.440 276 V N -0.231 119.713 119.914 0.050 0.000 2.295 276 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 276 V C 1.999 178.117 176.094 0.040 0.000 1.049 276 V CA 2.087 64.409 62.300 0.037 0.000 1.024 276 V CB -0.645 31.195 31.823 0.029 0.000 0.648 276 V HN 0.379 nan 8.190 nan 0.000 0.447 277 H N 0.360 119.424 119.070 -0.011 0.000 2.253 277 H HA -0.128 4.428 4.556 -0.000 0.000 0.296 277 H C 2.162 177.485 175.328 -0.008 0.000 1.074 277 H CA 2.316 58.358 56.048 -0.011 0.000 1.263 277 H CB 0.121 29.874 29.762 -0.015 0.000 1.363 277 H HN 0.407 nan 8.280 nan 0.000 0.489 278 N N -0.570 118.239 118.700 0.181 0.000 2.031 278 N HA 0.211 4.951 4.740 -0.000 0.000 0.226 278 N C 0.566 176.105 175.510 0.049 0.000 1.175 278 N CA 1.207 54.322 53.050 0.108 0.000 0.987 278 N CB -0.436 38.099 38.487 0.080 0.000 1.230 278 N HN 0.521 nan 8.380 nan 0.000 0.452 279 G N 0.000 108.814 108.800 0.024 0.000 5.446 279 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 279 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 279 G CA 0.000 nan 45.100 nan 0.000 0.502 279 G HN 0.000 nan 8.290 nan 0.000 0.925