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 3oea_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMVNMVSNP GFEDGLDSWQ DWQQDMSAVP EAAHNGALGL KIGGGKAAGG DATA SEQUENCE GQDIPLKPNT TYILGAWAKF DSKPAGTFDV VVQYHLKDAN NTYVQHILNF DATA SEQUENCE NETDWTYKQL LFTTPDVFGS TPELALWKGD TSKANLYVDD VYLVEV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.603 174.600 0.005 0.000 1.055 -1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 -1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 0 H N 1.598 120.674 119.070 0.010 0.000 2.641 0 H HA 0.395 4.950 4.556 -0.003 0.000 0.295 0 H C -0.517 174.827 175.328 0.027 0.000 1.070 0 H CA -0.302 55.759 56.048 0.022 0.000 1.257 0 H CB 0.849 30.627 29.762 0.026 0.000 1.393 0 H HN 0.457 nan 8.280 nan 0.000 0.464 1 M N 3.190 122.843 119.600 0.089 0.000 2.188 1 M HA 0.146 4.624 4.480 -0.003 0.000 0.357 1 M C 0.182 176.550 176.300 0.112 0.000 1.204 1 M CA -0.888 54.458 55.300 0.077 0.000 1.095 1 M CB 1.749 34.370 32.600 0.036 0.000 1.604 1 M HN 0.182 nan 8.290 nan 0.000 0.464 2 V N 3.482 123.457 119.914 0.102 0.000 2.540 2 V HA -0.052 4.066 4.120 -0.003 0.000 0.297 2 V C 0.501 176.675 176.094 0.134 0.000 1.024 2 V CA -0.046 62.318 62.300 0.107 0.000 1.105 2 V CB -0.132 31.738 31.823 0.078 0.000 0.938 2 V HN 0.743 nan 8.190 nan 0.000 0.482 3 N N 4.963 123.753 118.700 0.150 0.000 2.430 3 N HA 0.243 4.982 4.740 -0.003 0.000 0.265 3 N C 0.620 176.186 175.510 0.095 0.000 1.100 3 N CA -0.056 53.095 53.050 0.167 0.000 0.961 3 N CB 1.130 39.717 38.487 0.167 0.000 1.075 3 N HN 0.628 nan 8.380 nan 0.000 0.478 4 M N 1.643 121.302 119.600 0.100 0.000 2.595 4 M HA 0.065 4.543 4.480 -0.003 0.000 0.248 4 M C 0.211 176.505 176.300 -0.011 0.000 1.119 4 M CA 0.246 55.574 55.300 0.047 0.000 1.079 4 M CB 0.348 32.984 32.600 0.061 0.000 1.472 4 M HN 0.144 nan 8.290 nan 0.000 0.501 5 V N 1.171 121.082 119.914 -0.006 0.000 2.508 5 V HA 0.072 4.190 4.120 -0.003 0.000 0.281 5 V C 0.464 176.471 176.094 -0.144 0.000 1.041 5 V CA -0.297 61.953 62.300 -0.082 0.000 1.016 5 V CB 1.003 32.827 31.823 0.002 0.000 0.984 5 V HN 0.158 nan 8.190 nan 0.000 0.478 6 S N 4.349 119.887 115.700 -0.271 0.000 2.545 6 S HA 0.211 4.680 4.470 -0.003 0.000 0.275 6 S C 0.813 175.237 174.600 -0.294 0.000 1.299 6 S CA -0.287 57.756 58.200 -0.261 0.000 1.048 6 S CB 0.131 63.160 63.200 -0.285 0.000 0.938 6 S HN 0.972 nan 8.310 nan 0.000 0.496 7 N N 2.163 120.777 118.700 -0.144 0.000 2.688 7 N HA -0.111 4.627 4.740 -0.003 0.000 0.258 7 N C -1.744 173.728 175.510 -0.063 0.000 1.016 7 N CA 0.457 53.474 53.050 -0.056 0.000 0.747 7 N CB -0.312 38.195 38.487 0.033 0.000 0.895 7 N HN 0.363 nan 8.380 nan 0.000 0.543 8 P HA 0.047 nan 4.420 nan 0.000 0.225 8 P C 1.043 178.152 177.300 -0.320 0.000 1.156 8 P CA 1.542 64.553 63.100 -0.150 0.000 0.787 8 P CB -0.034 31.573 31.700 -0.154 0.000 0.802 9 G N -1.850 106.797 108.800 -0.255 0.000 3.453 9 G HA2 0.189 4.148 3.960 -0.003 0.000 0.263 9 G HA3 0.189 4.148 3.960 -0.003 0.000 0.263 9 G C -0.026 174.891 174.900 0.028 0.000 1.060 9 G CA -0.433 44.601 45.100 -0.110 0.000 0.793 9 G HN -0.073 nan 8.290 nan 0.000 0.532 10 F N 0.096 120.089 119.950 0.070 0.000 3.069 10 F HA -0.213 4.312 4.527 -0.003 0.000 0.285 10 F C 1.513 177.326 175.800 0.022 0.000 0.827 10 F CA 0.760 58.784 58.000 0.040 0.000 1.108 10 F CB -1.499 37.459 39.000 -0.070 0.000 1.252 10 F HN 0.216 nan 8.300 nan 0.000 0.483 11 E N 0.104 120.368 120.200 0.106 0.000 2.274 11 E HA -0.085 4.263 4.350 -0.003 0.000 0.194 11 E C 1.190 177.827 176.600 0.063 0.000 0.996 11 E CA 1.024 57.463 56.400 0.065 0.000 0.840 11 E CB -0.096 29.620 29.700 0.026 0.000 0.772 11 E HN 0.519 nan 8.360 nan 0.000 0.491 12 D N 0.360 120.808 120.400 0.078 0.000 2.460 12 D HA 0.173 4.812 4.640 -0.003 0.000 0.229 12 D C 1.072 177.443 176.300 0.117 0.000 1.170 12 D CA 0.466 54.512 54.000 0.076 0.000 0.827 12 D CB 0.520 41.354 40.800 0.056 0.000 0.973 12 D HN 0.110 nan 8.370 nan 0.000 0.496 13 G N 1.321 110.205 108.800 0.140 0.000 2.561 13 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.289 13 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.289 13 G C 0.687 175.734 174.900 0.244 0.000 1.169 13 G CA -0.000 45.188 45.100 0.148 0.000 0.980 13 G HN 0.360 nan 8.290 nan 0.000 0.550 14 L N 1.653 122.996 121.223 0.200 0.000 2.628 14 L HA 0.241 4.580 4.340 -0.003 0.000 0.229 14 L C 0.258 177.312 176.870 0.307 0.000 1.137 14 L CA -0.348 54.656 54.840 0.272 0.000 0.909 14 L CB -0.256 41.897 42.059 0.157 0.000 1.137 14 L HN 0.312 nan 8.230 nan 0.000 0.470 15 D N 0.604 121.137 120.400 0.222 0.000 2.533 15 D HA -0.010 4.628 4.640 -0.003 0.000 0.236 15 D C 1.090 177.449 176.300 0.097 0.000 1.137 15 D CA 0.630 54.710 54.000 0.133 0.000 0.867 15 D CB 0.875 41.722 40.800 0.077 0.000 1.170 15 D HN 0.042 nan 8.370 nan 0.000 0.474 16 S N -0.410 115.286 115.700 -0.005 0.000 2.929 16 S HA -0.244 4.225 4.470 -0.003 0.000 0.271 16 S C -0.150 174.258 174.600 -0.320 0.000 1.295 16 S CA 0.805 58.895 58.200 -0.184 0.000 1.277 16 S CB -1.563 61.456 63.200 -0.303 0.000 1.557 16 S HN 0.537 nan 8.310 nan 0.000 0.666 17 W N 2.799 124.117 121.300 0.029 0.000 2.417 17 W HA 0.579 5.237 4.660 -0.004 0.000 0.315 17 W C 0.036 176.554 176.519 -0.001 0.000 1.045 17 W CA -0.652 56.706 57.345 0.022 0.000 1.221 17 W CB 0.647 30.159 29.460 0.085 0.000 1.309 17 W HN -0.018 nan 8.180 nan 0.000 0.453 18 Q N 2.573 122.487 119.800 0.190 0.000 2.332 18 Q HA 0.040 4.378 4.340 -0.003 0.000 0.263 18 Q C -0.560 175.419 176.000 -0.035 0.000 0.979 18 Q CA 0.162 56.049 55.803 0.140 0.000 0.885 18 Q CB 1.139 30.057 28.738 0.300 0.000 1.218 18 Q HN 0.345 nan 8.270 nan 0.000 0.405 19 D N 2.103 122.550 120.400 0.078 0.000 2.454 19 D HA 0.112 4.751 4.640 -0.003 0.000 0.225 19 D C -0.115 176.318 176.300 0.221 0.000 1.081 19 D CA -0.387 53.644 54.000 0.052 0.000 0.864 19 D CB 0.324 41.173 40.800 0.081 0.000 1.040 19 D HN 0.432 nan 8.370 nan 0.000 0.517 20 W N 2.165 123.562 121.300 0.161 0.000 2.523 20 W HA 0.052 4.711 4.660 -0.003 0.000 0.278 20 W C 1.253 177.858 176.519 0.144 0.000 1.236 20 W CA 0.130 57.571 57.345 0.161 0.000 1.306 20 W CB -0.272 29.317 29.460 0.215 0.000 1.101 20 W HN 0.469 nan 8.180 nan 0.000 0.577 21 Q N -0.490 119.516 119.800 0.343 0.000 2.189 21 Q HA 0.094 4.432 4.340 -0.003 0.000 0.223 21 Q C 0.551 176.633 176.000 0.136 0.000 0.828 21 Q CA 0.198 56.139 55.803 0.230 0.000 0.967 21 Q CB 0.145 29.018 28.738 0.225 0.000 1.139 21 Q HN -0.057 nan 8.270 nan 0.000 0.497 22 Q N -0.009 119.862 119.800 0.119 0.000 2.494 22 Q HA -0.229 4.110 4.340 -0.003 0.000 0.272 22 Q C -0.707 175.315 176.000 0.037 0.000 1.145 22 Q CA 1.177 57.022 55.803 0.071 0.000 0.943 22 Q CB -1.577 27.202 28.738 0.069 0.000 1.338 22 Q HN 0.346 nan 8.270 nan 0.000 0.492 23 D N -0.385 120.029 120.400 0.022 0.000 2.720 23 D HA 0.341 4.979 4.640 -0.003 0.000 0.285 23 D C -0.242 176.024 176.300 -0.058 0.000 1.359 23 D CA -0.011 53.980 54.000 -0.015 0.000 0.818 23 D CB 0.287 41.078 40.800 -0.015 0.000 1.108 23 D HN 0.212 nan 8.370 nan 0.000 0.474 24 M N 0.364 119.927 119.600 -0.062 0.000 2.404 24 M HA 0.399 4.878 4.480 -0.003 0.000 0.338 24 M C -0.379 175.858 176.300 -0.105 0.000 1.150 24 M CA -0.470 54.758 55.300 -0.120 0.000 1.016 24 M CB 2.145 34.667 32.600 -0.130 0.000 1.672 24 M HN -0.021 nan 8.290 nan 0.000 0.448 25 S N 1.308 116.917 115.700 -0.150 0.000 2.533 25 S HA 0.824 5.292 4.470 -0.003 0.000 0.271 25 S C -1.135 173.359 174.600 -0.177 0.000 1.143 25 S CA -1.102 57.026 58.200 -0.121 0.000 0.891 25 S CB 1.720 64.869 63.200 -0.086 0.000 1.105 25 S HN 0.819 nan 8.310 nan 0.000 0.468 26 A N 2.033 124.778 122.820 -0.125 0.000 2.279 26 A HA 0.739 5.057 4.320 -0.003 0.000 0.306 26 A C 0.152 177.676 177.584 -0.099 0.000 1.300 26 A CA -0.476 51.486 52.037 -0.126 0.000 0.925 26 A CB -0.441 18.546 19.000 -0.022 0.000 1.152 26 A HN 1.922 nan 8.150 nan 0.000 0.544 27 V N 0.658 120.490 119.914 -0.136 0.000 3.007 27 V HA 0.609 4.727 4.120 -0.003 0.000 0.311 27 V C -2.683 173.325 176.094 -0.143 0.000 1.120 27 V CA -1.954 60.271 62.300 -0.125 0.000 0.980 27 V CB 1.649 33.391 31.823 -0.134 0.000 1.033 27 V HN 0.438 nan 8.190 nan 0.000 0.429 28 P HA -0.127 nan 4.420 nan 0.000 0.217 28 P C 1.485 178.685 177.300 -0.167 0.000 1.150 28 P CA 1.895 64.925 63.100 -0.117 0.000 0.832 28 P CB 0.151 31.800 31.700 -0.086 0.000 0.787 29 E N 0.037 120.102 120.200 -0.225 0.000 2.265 29 E HA -0.126 4.222 4.350 -0.003 0.000 0.196 29 E C 1.459 177.668 176.600 -0.651 0.000 0.996 29 E CA 1.251 57.453 56.400 -0.329 0.000 0.832 29 E CB -0.744 28.781 29.700 -0.291 0.000 0.756 29 E HN 0.137 nan 8.360 nan 0.000 0.491 30 A N 1.053 123.489 122.820 -0.640 0.000 2.275 30 A HA 0.472 4.790 4.320 -0.003 0.000 0.212 30 A C 1.157 178.737 177.584 -0.008 0.000 1.201 30 A CA 0.249 51.922 52.037 -0.607 0.000 0.843 30 A CB 0.040 18.763 19.000 -0.463 0.000 0.873 30 A HN 0.315 nan 8.150 nan 0.000 0.492 31 A N -0.584 122.198 122.820 -0.063 0.000 2.354 31 A HA 0.444 4.762 4.320 -0.003 0.000 0.281 31 A C 0.570 178.010 177.584 -0.241 0.000 1.174 31 A CA 0.031 52.015 52.037 -0.088 0.000 0.828 31 A CB -0.157 18.772 19.000 -0.118 0.000 1.099 31 A HN 0.602 nan 8.150 nan 0.000 0.516 32 H N 2.392 121.063 119.070 -0.666 0.000 2.520 32 H HA 0.183 4.738 4.556 -0.002 0.000 0.279 32 H C -0.086 174.824 175.328 -0.697 0.000 0.990 32 H CA 1.350 56.696 56.048 -1.170 0.000 1.288 32 H CB 0.268 28.908 29.762 -1.869 0.000 1.446 32 H HN 0.740 nan 8.280 nan 0.000 0.538 33 N N -0.716 117.754 118.700 -0.383 0.000 2.284 33 N HA 0.464 5.203 4.740 -0.003 0.000 0.289 33 N C -0.310 175.109 175.510 -0.153 0.000 1.179 33 N CA -0.115 52.775 53.050 -0.267 0.000 0.774 33 N CB 2.424 40.820 38.487 -0.151 0.000 1.548 33 N HN 0.467 nan 8.380 nan 0.000 0.473 34 G N 0.414 109.139 108.800 -0.125 0.000 2.569 34 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.259 34 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.259 34 G C 0.516 175.368 174.900 -0.079 0.000 1.263 34 G CA 0.246 45.300 45.100 -0.077 0.000 0.928 34 G HN 0.897 nan 8.290 nan 0.000 0.572 35 A N -1.106 121.684 122.820 -0.049 0.000 2.095 35 A HA 0.695 5.013 4.320 -0.003 0.000 0.212 35 A C 1.016 178.572 177.584 -0.048 0.000 1.162 35 A CA 1.547 53.556 52.037 -0.048 0.000 0.753 35 A CB 0.031 19.012 19.000 -0.031 0.000 0.840 35 A HN 1.033 nan 8.150 nan 0.000 0.468 36 L N -2.155 119.051 121.223 -0.027 0.000 2.376 36 L HA 0.711 5.049 4.340 -0.003 0.000 0.258 36 L C 0.112 176.986 176.870 0.007 0.000 1.013 36 L CA -0.680 54.149 54.840 -0.019 0.000 0.822 36 L CB 2.370 44.441 42.059 0.021 0.000 1.388 36 L HN 0.205 nan 8.230 nan 0.000 0.413 37 G N 0.501 109.268 108.800 -0.055 0.000 2.766 37 G HA2 0.614 4.572 3.960 -0.003 0.000 0.288 37 G HA3 0.614 4.572 3.960 -0.003 0.000 0.288 37 G C -2.190 172.482 174.900 -0.379 0.000 1.408 37 G CA -0.674 44.379 45.100 -0.078 0.000 0.852 37 G HN 0.326 nan 8.290 nan 0.000 0.487 38 L N 0.432 121.174 121.223 -0.803 0.000 2.276 38 L HA 0.604 4.943 4.340 -0.003 0.000 0.286 38 L C 0.288 176.840 176.870 -0.530 0.000 1.061 38 L CA -0.606 53.632 54.840 -1.002 0.000 0.807 38 L CB 1.067 42.029 42.059 -1.828 0.000 1.177 38 L HN 0.454 nan 8.230 nan 0.000 0.429 39 K N 6.244 126.425 120.400 -0.365 0.000 2.265 39 K HA 0.510 4.828 4.320 -0.003 0.000 0.267 39 K C -1.241 175.210 176.600 -0.249 0.000 0.994 39 K CA -0.496 55.674 56.287 -0.196 0.000 0.860 39 K CB 0.727 33.183 32.500 -0.074 0.000 1.099 39 K HN 0.688 nan 8.250 nan 0.000 0.448 40 I N 3.770 124.166 120.570 -0.290 0.000 2.330 40 I HA 0.236 4.405 4.170 -0.003 0.000 0.289 40 I C 0.797 176.802 176.117 -0.188 0.000 1.001 40 I CA -0.923 60.227 61.300 -0.250 0.000 1.193 40 I CB 1.655 39.474 38.000 -0.301 0.000 1.345 40 I HN 0.708 nan 8.210 nan 0.000 0.461 41 G N 4.239 112.966 108.800 -0.122 0.000 2.441 41 G HA2 0.399 4.358 3.960 -0.003 0.000 0.243 41 G HA3 0.399 4.358 3.960 -0.003 0.000 0.243 41 G C 0.421 175.276 174.900 -0.076 0.000 1.281 41 G CA -0.218 44.831 45.100 -0.085 0.000 0.854 41 G HN 0.757 nan 8.290 nan 0.000 0.560 42 G N -0.873 107.892 108.800 -0.059 0.000 2.621 42 G HA2 0.551 4.509 3.960 -0.003 0.000 0.271 42 G HA3 0.551 4.509 3.960 -0.003 0.000 0.271 42 G C 1.094 175.972 174.900 -0.037 0.000 1.236 42 G CA 0.169 45.244 45.100 -0.042 0.000 0.958 42 G HN 1.935 nan 8.290 nan 0.000 0.512 43 G N -1.335 107.444 108.800 -0.035 0.000 2.232 43 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.226 43 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.226 43 G C 0.260 175.147 174.900 -0.022 0.000 0.996 43 G CA 1.005 46.088 45.100 -0.028 0.000 0.626 43 G HN 1.483 nan 8.290 nan 0.000 0.509 44 K N -1.040 119.343 120.400 -0.028 0.000 2.607 44 K HA 0.785 5.104 4.320 -0.003 0.000 0.287 44 K C -0.187 176.376 176.600 -0.060 0.000 0.996 44 K CA -0.350 55.924 56.287 -0.021 0.000 0.876 44 K CB 0.944 33.448 32.500 0.006 0.000 1.496 44 K HN 1.353 nan 8.250 nan 0.000 0.415 45 A N 0.895 123.678 122.820 -0.063 0.000 2.520 45 A HA 0.552 4.871 4.320 -0.003 0.000 0.245 45 A C -0.158 177.275 177.584 -0.252 0.000 1.072 45 A CA 0.581 52.485 52.037 -0.221 0.000 0.761 45 A CB -0.441 18.518 19.000 -0.068 0.000 1.004 45 A HN 1.051 nan 8.150 nan 0.000 0.499 46 A N 1.507 124.018 122.820 -0.516 0.000 2.612 46 A HA 0.917 5.235 4.320 -0.003 0.000 0.293 46 A C -0.085 177.373 177.584 -0.209 0.000 1.075 46 A CA 0.098 52.013 52.037 -0.203 0.000 0.680 46 A CB 1.106 20.067 19.000 -0.067 0.000 1.279 46 A HN 2.487 nan 8.150 nan 0.000 0.411 47 G N -1.229 107.707 108.800 0.227 0.000 2.490 47 G HA2 0.851 4.809 3.960 -0.003 0.000 0.308 47 G HA3 0.851 4.809 3.960 -0.003 0.000 0.308 47 G C -0.366 174.494 174.900 -0.067 0.000 1.286 47 G CA 0.367 45.606 45.100 0.231 0.000 0.825 47 G HN 2.081 nan 8.290 nan 0.000 0.479 48 G N -2.356 106.097 108.800 -0.578 0.000 2.645 48 G HA2 0.978 4.936 3.960 -0.003 0.000 0.292 48 G HA3 0.978 4.936 3.960 -0.003 0.000 0.292 48 G C -0.397 173.804 174.900 -1.165 0.000 1.415 48 G CA 0.325 44.664 45.100 -1.268 0.000 0.785 48 G HN 2.010 nan 8.290 nan 0.000 0.483 49 G N -1.353 107.083 108.800 -0.607 0.000 2.430 49 G HA2 0.716 4.675 3.960 -0.003 0.000 0.300 49 G HA3 0.716 4.675 3.960 -0.003 0.000 0.300 49 G C -1.577 173.462 174.900 0.231 0.000 1.330 49 G CA 0.126 45.303 45.100 0.129 0.000 0.813 49 G HN 1.237 nan 8.290 nan 0.000 0.487 50 Q N -0.288 119.595 119.800 0.138 0.000 2.435 50 Q HA 0.559 4.897 4.340 -0.003 0.000 0.282 50 Q C -1.993 174.016 176.000 0.015 0.000 1.020 50 Q CA -0.996 54.783 55.803 -0.040 0.000 0.820 50 Q CB 2.448 30.938 28.738 -0.414 0.000 1.436 50 Q HN 0.298 nan 8.270 nan 0.000 0.395 51 D N 1.907 122.310 120.400 0.004 0.000 2.308 51 D HA 0.436 5.075 4.640 -0.003 0.000 0.251 51 D C -0.649 175.616 176.300 -0.059 0.000 1.127 51 D CA 0.176 54.176 54.000 0.001 0.000 0.876 51 D CB 0.888 41.693 40.800 0.008 0.000 1.176 51 D HN 0.455 nan 8.370 nan 0.000 0.446 52 I N 3.796 124.327 120.570 -0.065 0.000 2.517 52 I HA 0.197 4.366 4.170 -0.003 0.000 0.280 52 I C -2.416 173.611 176.117 -0.151 0.000 1.061 52 I CA -2.071 59.169 61.300 -0.100 0.000 1.091 52 I CB 2.033 39.980 38.000 -0.089 0.000 1.205 52 I HN -0.036 nan 8.210 nan 0.000 0.459 53 P HA 0.176 nan 4.420 nan 0.000 0.264 53 P C -0.812 176.345 177.300 -0.239 0.000 1.193 53 P CA 0.351 63.316 63.100 -0.225 0.000 0.763 53 P CB 0.532 32.145 31.700 -0.144 0.000 0.810 54 L N 2.736 123.726 121.223 -0.388 0.000 2.323 54 L HA 0.486 4.824 4.340 -0.003 0.000 0.265 54 L C 0.583 177.461 176.870 0.013 0.000 1.012 54 L CA -1.203 53.499 54.840 -0.230 0.000 0.820 54 L CB 1.718 43.573 42.059 -0.340 0.000 1.334 54 L HN 0.180 nan 8.230 nan 0.000 0.427 55 K N 2.059 122.636 120.400 0.294 0.000 2.237 55 K HA 0.301 4.620 4.320 -0.003 0.000 0.270 55 K C -2.359 174.498 176.600 0.429 0.000 1.015 55 K CA -1.453 55.022 56.287 0.313 0.000 0.949 55 K CB 0.518 33.152 32.500 0.224 0.000 0.976 55 K HN 0.268 nan 8.250 nan 0.000 0.472 56 P HA 0.024 nan 4.420 nan 0.000 0.274 56 P C -1.018 176.319 177.300 0.063 0.000 1.237 56 P CA -0.161 63.012 63.100 0.121 0.000 0.793 56 P CB 0.235 31.959 31.700 0.039 0.000 0.977 57 N N -2.039 116.661 118.700 -0.000 0.000 2.716 57 N HA -0.131 4.607 4.740 -0.003 0.000 0.250 57 N C -0.840 174.666 175.510 -0.008 0.000 1.033 57 N CA 0.954 54.003 53.050 -0.002 0.000 0.727 57 N CB -1.555 36.925 38.487 -0.013 0.000 0.950 57 N HN 0.443 nan 8.380 nan 0.000 0.541 58 T N -0.355 114.206 114.554 0.011 0.000 2.886 58 T HA 0.411 4.759 4.350 -0.003 0.000 0.292 58 T C 0.113 174.671 174.700 -0.236 0.000 1.012 58 T CA -0.605 61.418 62.100 -0.128 0.000 0.982 58 T CB 1.830 70.604 68.868 -0.157 0.000 1.018 58 T HN -0.054 nan 8.240 nan 0.000 0.451 59 T N 3.157 117.488 114.554 -0.371 0.000 2.845 59 T HA 0.534 4.882 4.350 -0.003 0.000 0.288 59 T C -1.006 173.276 174.700 -0.695 0.000 0.980 59 T CA -0.216 61.640 62.100 -0.407 0.000 1.071 59 T CB 0.175 68.894 68.868 -0.248 0.000 0.941 59 T HN 0.407 nan 8.240 nan 0.000 0.487 60 Y N 0.960 120.885 120.300 -0.625 0.000 2.499 60 Y HA 0.549 5.097 4.550 -0.003 0.000 0.347 60 Y C 0.149 175.806 175.900 -0.405 0.000 0.987 60 Y CA -1.258 56.511 58.100 -0.551 0.000 1.044 60 Y CB 1.298 39.308 38.460 -0.750 0.000 1.245 60 Y HN 0.483 nan 8.280 nan 0.000 0.461 61 I N 4.117 124.692 120.570 0.008 0.000 2.342 61 I HA 0.226 4.395 4.170 -0.003 0.000 0.291 61 I C -0.959 175.283 176.117 0.208 0.000 1.010 61 I CA -0.548 60.800 61.300 0.080 0.000 1.308 61 I CB 1.016 39.053 38.000 0.062 0.000 1.400 61 I HN 0.297 nan 8.210 nan 0.000 0.488 62 L N 7.050 128.429 121.223 0.261 0.000 2.305 62 L HA 0.879 5.217 4.340 -0.003 0.000 0.284 62 L C -0.139 176.856 176.870 0.208 0.000 1.013 62 L CA 0.250 55.271 54.840 0.302 0.000 0.819 62 L CB 1.348 43.631 42.059 0.373 0.000 1.227 62 L HN 0.627 nan 8.230 nan 0.000 0.417 63 G N 3.134 112.082 108.800 0.246 0.000 2.690 63 G HA2 0.908 4.867 3.960 -0.003 0.000 0.291 63 G HA3 0.908 4.867 3.960 -0.003 0.000 0.291 63 G C -1.999 173.018 174.900 0.196 0.000 1.403 63 G CA -0.196 44.967 45.100 0.104 0.000 0.864 63 G HN 1.052 nan 8.290 nan 0.000 0.480 64 A N -0.640 122.149 122.820 -0.051 0.000 2.597 64 A HA 0.682 5.001 4.320 -0.003 0.000 0.292 64 A C -2.217 175.395 177.584 0.046 0.000 1.057 64 A CA -0.790 51.344 52.037 0.163 0.000 0.674 64 A CB 0.725 19.842 19.000 0.195 0.000 1.278 64 A HN 0.709 nan 8.150 nan 0.000 0.416 65 W N 0.675 122.121 121.300 0.245 0.000 2.390 65 W HA 0.645 5.304 4.660 -0.001 0.000 0.312 65 W C 0.363 176.991 176.519 0.181 0.000 1.123 65 W CA 0.834 58.315 57.345 0.227 0.000 1.202 65 W CB 2.027 31.478 29.460 -0.015 0.000 1.251 65 W HN 1.170 nan 8.180 nan 0.000 0.511 66 A N 3.337 126.341 122.820 0.307 0.000 2.606 66 A HA 0.901 5.219 4.320 -0.003 0.000 0.293 66 A C -1.279 176.161 177.584 -0.240 0.000 1.082 66 A CA -1.105 50.831 52.037 -0.170 0.000 0.685 66 A CB 1.934 20.424 19.000 -0.852 0.000 1.284 66 A HN 0.615 nan 8.150 nan 0.000 0.408 67 K N 0.107 120.112 120.400 -0.658 0.000 2.578 67 K HA 0.683 5.002 4.320 -0.003 0.000 0.269 67 K C -1.832 174.321 176.600 -0.744 0.000 0.941 67 K CA -0.673 55.267 56.287 -0.578 0.000 0.847 67 K CB 1.066 33.116 32.500 -0.749 0.000 1.397 67 K HN 0.317 nan 8.250 nan 0.000 0.422 68 F N 2.097 121.796 119.950 -0.419 0.000 2.379 68 F HA 0.135 4.660 4.527 -0.003 0.000 0.332 68 F C 1.320 176.822 175.800 -0.497 0.000 1.096 68 F CA -0.171 57.552 58.000 -0.461 0.000 1.105 68 F CB 1.215 40.055 39.000 -0.267 0.000 1.189 68 F HN 0.848 nan 8.300 nan 0.000 0.515 69 D N -0.515 119.643 120.400 -0.404 0.000 2.349 69 D HA 0.028 4.666 4.640 -0.003 0.000 0.224 69 D C 0.257 176.475 176.300 -0.137 0.000 1.029 69 D CA 0.485 54.285 54.000 -0.333 0.000 0.879 69 D CB 0.454 41.009 40.800 -0.408 0.000 0.906 69 D HN 0.254 nan 8.370 nan 0.000 0.528 70 S N -1.256 114.391 115.700 -0.088 0.000 2.615 70 S HA 0.284 4.752 4.470 -0.003 0.000 0.269 70 S C -1.506 173.038 174.600 -0.092 0.000 1.161 70 S CA -1.001 57.156 58.200 -0.072 0.000 0.817 70 S CB 1.299 64.456 63.200 -0.072 0.000 1.131 70 S HN 0.055 nan 8.310 nan 0.000 0.467 71 K N 2.539 122.877 120.400 -0.103 0.000 2.419 71 K HA 0.233 4.551 4.320 -0.003 0.000 0.282 71 K C -2.135 174.314 176.600 -0.250 0.000 1.056 71 K CA -1.115 55.084 56.287 -0.146 0.000 1.035 71 K CB 0.303 32.744 32.500 -0.099 0.000 0.921 71 K HN 0.330 nan 8.250 nan 0.000 0.472 72 P HA 0.095 nan 4.420 nan 0.000 0.278 72 P C -0.487 176.605 177.300 -0.346 0.000 1.258 72 P CA -0.287 62.450 63.100 -0.604 0.000 0.811 72 P CB 1.524 32.424 31.700 -1.334 0.000 1.063 73 A N 1.374 124.029 122.820 -0.275 0.000 1.911 73 A HA 0.281 4.599 4.320 -0.003 0.000 0.212 73 A C 1.480 178.976 177.584 -0.146 0.000 1.189 73 A CA 1.707 53.645 52.037 -0.165 0.000 0.639 73 A CB -1.120 17.810 19.000 -0.116 0.000 0.839 73 A HN 0.642 nan 8.150 nan 0.000 0.449 74 G N -1.351 107.349 108.800 -0.166 0.000 3.310 74 G HA2 0.488 4.447 3.960 -0.003 0.000 0.176 74 G HA3 0.488 4.447 3.960 -0.003 0.000 0.176 74 G C 0.042 174.892 174.900 -0.084 0.000 1.307 74 G CA 0.646 45.693 45.100 -0.088 0.000 0.935 74 G HN 0.857 nan 8.290 nan 0.000 0.628 75 T N -3.016 111.568 114.554 0.049 0.000 2.865 75 T HA 0.623 4.972 4.350 -0.003 0.000 0.294 75 T C -1.602 173.362 174.700 0.441 0.000 1.119 75 T CA -0.664 61.572 62.100 0.226 0.000 1.007 75 T CB 2.142 71.116 68.868 0.178 0.000 1.225 75 T HN 0.609 nan 8.240 nan 0.000 0.515 76 F N 1.478 121.687 119.950 0.431 0.000 2.444 76 F HA 0.651 5.178 4.527 -0.001 0.000 0.342 76 F C -1.343 174.624 175.800 0.277 0.000 1.121 76 F CA -1.099 57.030 58.000 0.214 0.000 0.997 76 F CB 1.253 40.191 39.000 -0.104 0.000 1.130 76 F HN 0.546 nan 8.300 nan 0.000 0.454 77 D N 5.458 125.538 120.400 -0.533 0.000 2.375 77 D HA 0.404 5.042 4.640 -0.003 0.000 0.247 77 D C -0.958 175.005 176.300 -0.562 0.000 1.061 77 D CA -0.212 53.587 54.000 -0.335 0.000 0.834 77 D CB 2.566 43.367 40.800 0.002 0.000 1.247 77 D HN 0.273 nan 8.370 nan 0.000 0.489 78 V N 2.164 121.918 119.914 -0.268 0.000 2.370 78 V HA 0.451 4.570 4.120 -0.003 0.000 0.283 78 V C 0.023 176.126 176.094 0.015 0.000 1.023 78 V CA -0.583 61.663 62.300 -0.091 0.000 0.857 78 V CB 1.641 33.517 31.823 0.089 0.000 0.985 78 V HN 0.310 nan 8.190 nan 0.000 0.443 79 V N 5.240 125.181 119.914 0.046 0.000 2.760 79 V HA 0.522 4.641 4.120 -0.003 0.000 0.309 79 V C -0.444 175.661 176.094 0.019 0.000 1.077 79 V CA -0.741 61.564 62.300 0.008 0.000 0.910 79 V CB 2.298 34.111 31.823 -0.017 0.000 1.008 79 V HN 0.524 nan 8.190 nan 0.000 0.424 80 V N 5.063 124.937 119.914 -0.066 0.000 2.398 80 V HA 0.576 4.694 4.120 -0.003 0.000 0.286 80 V C -0.244 175.705 176.094 -0.242 0.000 1.026 80 V CA -0.341 61.907 62.300 -0.087 0.000 0.868 80 V CB 1.520 33.252 31.823 -0.151 0.000 0.982 80 V HN 1.038 nan 8.190 nan 0.000 0.443 81 Q N 5.356 125.051 119.800 -0.175 0.000 2.359 81 Q HA 0.790 5.129 4.340 -0.003 0.000 0.274 81 Q C -1.744 174.164 176.000 -0.153 0.000 1.074 81 Q CA -0.912 54.615 55.803 -0.461 0.000 0.810 81 Q CB 2.921 31.324 28.738 -0.558 0.000 1.342 81 Q HN 0.754 nan 8.270 nan 0.000 0.427 82 Y N -2.542 117.598 120.300 -0.267 0.000 2.641 82 Y HA 0.484 5.035 4.550 0.001 0.000 0.333 82 Y C -1.210 174.700 175.900 0.018 0.000 1.174 82 Y CA -1.264 56.853 58.100 0.028 0.000 1.057 82 Y CB 1.023 39.596 38.460 0.190 0.000 1.322 82 Y HN 0.635 nan 8.280 nan 0.000 0.457 83 H N 2.118 121.447 119.070 0.432 0.000 2.482 83 H HA 0.514 5.068 4.556 -0.003 0.000 0.344 83 H C -0.374 175.146 175.328 0.320 0.000 1.151 83 H CA -0.492 55.749 56.048 0.322 0.000 1.300 83 H CB 1.886 31.783 29.762 0.225 0.000 1.494 83 H HN 0.573 nan 8.280 nan 0.000 0.542 84 L N 1.333 122.750 121.223 0.323 0.000 2.439 84 L HA 0.179 4.517 4.340 -0.003 0.000 0.259 84 L C 0.766 177.744 176.870 0.180 0.000 1.129 84 L CA -0.630 54.344 54.840 0.224 0.000 0.803 84 L CB 0.504 42.646 42.059 0.137 0.000 1.161 84 L HN 0.340 nan 8.230 nan 0.000 0.462 85 K N 1.729 122.201 120.400 0.120 0.000 2.518 85 K HA 0.120 4.438 4.320 -0.003 0.000 0.244 85 K C -1.045 175.590 176.600 0.059 0.000 1.232 85 K CA -0.219 56.119 56.287 0.086 0.000 1.189 85 K CB -0.512 32.031 32.500 0.070 0.000 1.737 85 K HN 0.528 nan 8.250 nan 0.000 0.333 86 D N -0.850 119.587 120.400 0.061 0.000 2.533 86 D HA 0.289 4.928 4.640 -0.003 0.000 0.247 86 D C 0.649 176.969 176.300 0.033 0.000 1.056 86 D CA -0.745 53.280 54.000 0.042 0.000 1.054 86 D CB 0.743 41.568 40.800 0.043 0.000 1.400 86 D HN -0.024 nan 8.370 nan 0.000 0.533 87 A N 0.055 122.888 122.820 0.022 0.000 1.972 87 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 87 A C 1.465 179.057 177.584 0.013 0.000 1.169 87 A CA 1.137 53.182 52.037 0.013 0.000 0.635 87 A CB -0.734 18.272 19.000 0.009 0.000 0.810 87 A HN 0.549 nan 8.150 nan 0.000 0.446 88 N N -0.328 118.385 118.700 0.023 0.000 2.398 88 N HA -0.072 4.666 4.740 -0.003 0.000 0.188 88 N C 0.270 175.805 175.510 0.043 0.000 1.122 88 N CA 0.719 53.785 53.050 0.026 0.000 0.866 88 N CB -0.260 38.243 38.487 0.027 0.000 0.970 88 N HN 0.526 nan 8.380 nan 0.000 0.462 89 N N 0.685 119.419 118.700 0.056 0.000 2.740 89 N HA -0.159 4.579 4.740 -0.003 0.000 0.248 89 N C -1.219 174.431 175.510 0.233 0.000 1.062 89 N CA 0.521 53.628 53.050 0.094 0.000 0.704 89 N CB -1.757 36.723 38.487 -0.011 0.000 0.968 89 N HN 0.025 nan 8.380 nan 0.000 0.547 90 T N 1.691 116.347 114.554 0.169 0.000 2.866 90 T HA -0.104 4.245 4.350 -0.003 0.000 0.293 90 T C -0.033 174.770 174.700 0.173 0.000 1.005 90 T CA 0.294 62.476 62.100 0.137 0.000 1.162 90 T CB 0.100 69.007 68.868 0.066 0.000 0.968 90 T HN 0.228 nan 8.240 nan 0.000 0.530 91 Y N 5.337 125.573 120.300 -0.105 0.000 2.404 91 Y HA 0.441 4.987 4.550 -0.007 0.000 0.344 91 Y C -0.022 175.661 175.900 -0.360 0.000 0.970 91 Y CA -1.812 56.070 58.100 -0.363 0.000 1.180 91 Y CB 0.218 38.445 38.460 -0.390 0.000 1.138 91 Y HN 0.490 nan 8.280 nan 0.000 0.510 92 V N 4.061 123.590 119.914 -0.641 0.000 2.481 92 V HA 0.621 4.739 4.120 -0.003 0.000 0.286 92 V C -0.751 174.652 176.094 -1.151 0.000 1.042 92 V CA -0.734 61.089 62.300 -0.796 0.000 0.928 92 V CB 1.533 32.929 31.823 -0.711 0.000 0.986 92 V HN 0.713 nan 8.190 nan 0.000 0.462 93 Q N 3.095 122.321 119.800 -0.956 0.000 2.304 93 Q HA 0.484 4.823 4.340 -0.003 0.000 0.270 93 Q C -1.455 174.092 176.000 -0.754 0.000 1.035 93 Q CA -0.575 54.717 55.803 -0.851 0.000 0.781 93 Q CB 2.339 30.721 28.738 -0.592 0.000 1.261 93 Q HN 0.880 nan 8.270 nan 0.000 0.444 94 H N 3.284 122.109 119.070 -0.410 0.000 2.641 94 H HA 0.431 4.987 4.556 -0.001 0.000 0.295 94 H C -0.520 174.692 175.328 -0.194 0.000 1.070 94 H CA -0.239 55.630 56.048 -0.298 0.000 1.257 94 H CB 0.576 30.057 29.762 -0.469 0.000 1.393 94 H HN 0.491 nan 8.280 nan 0.000 0.464 95 I N 4.538 125.083 120.570 -0.041 0.000 2.406 95 I HA 0.201 4.369 4.170 -0.003 0.000 0.290 95 I C -0.197 175.896 176.117 -0.040 0.000 0.999 95 I CA -0.548 60.723 61.300 -0.049 0.000 1.124 95 I CB 2.009 39.967 38.000 -0.069 0.000 1.289 95 I HN 0.251 nan 8.210 nan 0.000 0.441 96 L N 6.537 127.736 121.223 -0.040 0.000 2.282 96 L HA 0.439 4.777 4.340 -0.003 0.000 0.288 96 L C -0.272 176.516 176.870 -0.137 0.000 1.033 96 L CA -0.539 54.228 54.840 -0.122 0.000 0.807 96 L CB 0.736 42.742 42.059 -0.088 0.000 1.209 96 L HN 0.549 nan 8.230 nan 0.000 0.423 97 N N 3.580 122.151 118.700 -0.215 0.000 2.419 97 N HA 0.469 5.207 4.740 -0.003 0.000 0.277 97 N C -1.133 174.245 175.510 -0.220 0.000 1.006 97 N CA -0.172 52.813 53.050 -0.108 0.000 0.923 97 N CB 1.667 40.120 38.487 -0.056 0.000 1.140 97 N HN 0.262 nan 8.380 nan 0.000 0.488 98 F N 1.317 121.323 119.950 0.094 0.000 2.482 98 F HA 0.303 4.828 4.527 -0.002 0.000 0.331 98 F C 1.047 177.024 175.800 0.296 0.000 1.115 98 F CA -0.840 57.272 58.000 0.187 0.000 0.955 98 F CB 1.421 40.581 39.000 0.267 0.000 1.136 98 F HN 0.424 nan 8.300 nan 0.000 0.452 99 N N -0.230 118.700 118.700 0.384 0.000 2.167 99 N HA 0.104 4.842 4.740 -0.003 0.000 0.234 99 N C -0.653 175.006 175.510 0.248 0.000 1.312 99 N CA -0.268 52.952 53.050 0.283 0.000 0.861 99 N CB -0.073 38.460 38.487 0.077 0.000 1.217 99 N HN 0.374 nan 8.380 nan 0.000 0.504 100 E N 0.150 120.540 120.200 0.317 0.000 2.366 100 E HA 0.245 4.594 4.350 -0.003 0.000 0.266 100 E C 0.672 177.380 176.600 0.179 0.000 1.051 100 E CA 0.082 56.609 56.400 0.212 0.000 0.884 100 E CB 1.002 30.838 29.700 0.227 0.000 1.006 100 E HN 0.351 nan 8.360 nan 0.000 0.417 101 T N -2.017 112.592 114.554 0.092 0.000 3.105 101 T HA 0.126 4.475 4.350 -0.003 0.000 0.253 101 T C -0.290 174.406 174.700 -0.006 0.000 1.047 101 T CA -0.535 61.582 62.100 0.028 0.000 0.944 101 T CB -0.309 68.564 68.868 0.009 0.000 1.016 101 T HN 0.416 nan 8.240 nan 0.000 0.544 102 D N -0.469 119.956 120.400 0.042 0.000 2.547 102 D HA 0.242 4.881 4.640 -0.003 0.000 0.231 102 D C -0.970 175.424 176.300 0.156 0.000 1.099 102 D CA -1.313 52.733 54.000 0.076 0.000 0.901 102 D CB 0.235 41.126 40.800 0.151 0.000 1.478 102 D HN 0.248 nan 8.370 nan 0.000 0.471 103 W N 0.626 122.074 121.300 0.247 0.000 2.443 103 W HA 0.286 4.945 4.660 -0.003 0.000 0.335 103 W C 0.160 176.969 176.519 0.483 0.000 1.382 103 W CA 0.568 58.122 57.345 0.348 0.000 1.305 103 W CB 0.489 30.154 29.460 0.343 0.000 1.283 103 W HN 0.084 nan 8.180 nan 0.000 0.567 104 T N 4.291 119.320 114.554 0.792 0.000 2.921 104 T HA 0.182 4.530 4.350 -0.003 0.000 0.297 104 T C -1.627 173.273 174.700 0.333 0.000 1.013 104 T CA -0.633 61.781 62.100 0.523 0.000 0.990 104 T CB 0.935 70.053 68.868 0.416 0.000 1.023 104 T HN 0.173 nan 8.240 nan 0.000 0.447 105 Y N 2.970 123.037 120.300 -0.389 0.000 2.330 105 Y HA 0.625 5.175 4.550 -0.001 0.000 0.336 105 Y C -0.187 175.582 175.900 -0.217 0.000 1.036 105 Y CA -0.475 57.198 58.100 -0.712 0.000 1.125 105 Y CB 0.743 38.239 38.460 -1.606 0.000 1.194 105 Y HN 0.461 nan 8.280 nan 0.000 0.469 106 K N 5.548 125.536 120.400 -0.686 0.000 2.426 106 K HA 0.411 4.729 4.320 -0.003 0.000 0.251 106 K C -1.520 174.675 176.600 -0.675 0.000 0.941 106 K CA -1.098 54.868 56.287 -0.535 0.000 0.808 106 K CB 2.641 34.809 32.500 -0.553 0.000 1.265 106 K HN 0.754 nan 8.250 nan 0.000 0.432 107 Q N 1.515 121.124 119.800 -0.318 0.000 2.462 107 Q HA 0.674 5.013 4.340 -0.003 0.000 0.285 107 Q C -1.515 174.468 176.000 -0.029 0.000 1.035 107 Q CA -1.186 54.538 55.803 -0.131 0.000 0.799 107 Q CB 1.635 30.388 28.738 0.024 0.000 1.452 107 Q HN 0.452 nan 8.270 nan 0.000 0.404 108 L N -1.240 120.008 121.223 0.043 0.000 2.359 108 L HA 0.810 5.148 4.340 -0.003 0.000 0.256 108 L C -1.756 175.183 176.870 0.115 0.000 1.026 108 L CA -1.079 53.804 54.840 0.072 0.000 0.828 108 L CB 1.386 43.495 42.059 0.084 0.000 1.406 108 L HN 0.622 nan 8.230 nan 0.000 0.413 109 L N 1.974 123.250 121.223 0.088 0.000 2.346 109 L HA 0.798 5.137 4.340 -0.003 0.000 0.276 109 L C -0.711 176.209 176.870 0.084 0.000 1.006 109 L CA 0.009 54.873 54.840 0.040 0.000 0.817 109 L CB 1.705 43.751 42.059 -0.022 0.000 1.272 109 L HN 0.754 nan 8.230 nan 0.000 0.421 110 F N -0.932 118.969 119.950 -0.082 0.000 2.599 110 F HA 0.865 5.392 4.527 -0.001 0.000 0.311 110 F C -0.572 175.188 175.800 -0.067 0.000 1.076 110 F CA -0.745 57.125 58.000 -0.217 0.000 0.937 110 F CB 1.726 40.235 39.000 -0.818 0.000 1.282 110 F HN 0.258 nan 8.300 nan 0.000 0.460 111 T N 1.277 115.899 114.554 0.114 0.000 2.786 111 T HA 0.450 4.798 4.350 -0.003 0.000 0.283 111 T C -0.161 174.716 174.700 0.295 0.000 0.992 111 T CA -0.650 61.511 62.100 0.102 0.000 0.954 111 T CB 1.163 70.058 68.868 0.045 0.000 0.934 111 T HN 0.917 nan 8.240 nan 0.000 0.440 112 T N 2.816 117.557 114.554 0.311 0.000 2.860 112 T HA 0.403 4.751 4.350 -0.003 0.000 0.299 112 T C -2.226 172.502 174.700 0.046 0.000 1.045 112 T CA -1.393 60.880 62.100 0.288 0.000 1.071 112 T CB 0.332 69.389 68.868 0.315 0.000 0.985 112 T HN 0.264 nan 8.240 nan 0.000 0.537 113 P HA 0.217 nan 4.420 nan 0.000 0.289 113 P C 0.442 177.576 177.300 -0.277 0.000 1.299 113 P CA -0.384 62.623 63.100 -0.155 0.000 0.766 113 P CB 0.743 32.364 31.700 -0.133 0.000 1.226 114 D N -1.293 119.003 120.400 -0.173 0.000 2.183 114 D HA 0.005 4.643 4.640 -0.003 0.000 0.203 114 D C 0.130 176.325 176.300 -0.176 0.000 0.969 114 D CA 1.230 55.150 54.000 -0.134 0.000 0.842 114 D CB 0.326 41.089 40.800 -0.062 0.000 0.957 114 D HN 0.016 nan 8.370 nan 0.000 0.484 115 V N 0.683 120.463 119.914 -0.223 0.000 2.841 115 V HA 0.311 4.429 4.120 -0.003 0.000 0.310 115 V C -0.651 175.294 176.094 -0.250 0.000 1.090 115 V CA -0.865 61.340 62.300 -0.158 0.000 0.930 115 V CB 2.084 33.892 31.823 -0.025 0.000 1.014 115 V HN -0.159 nan 8.190 nan 0.000 0.425 116 F N 1.376 121.345 119.950 0.033 0.000 2.399 116 F HA 0.611 5.136 4.527 -0.003 0.000 0.334 116 F C 1.391 177.246 175.800 0.093 0.000 1.097 116 F CA -0.034 57.996 58.000 0.050 0.000 1.076 116 F CB 1.705 40.696 39.000 -0.015 0.000 1.162 116 F HN 0.603 nan 8.300 nan 0.000 0.495 117 G N 0.211 109.217 108.800 0.344 0.000 2.796 117 G HA2 0.268 4.226 3.960 -0.003 0.000 0.210 117 G HA3 0.268 4.226 3.960 -0.003 0.000 0.210 117 G C -0.104 174.942 174.900 0.244 0.000 1.146 117 G CA 0.564 45.815 45.100 0.252 0.000 0.779 117 G HN 0.629 nan 8.290 nan 0.000 0.535 118 S N -1.563 114.333 115.700 0.326 0.000 2.625 118 S HA 0.505 4.973 4.470 -0.003 0.000 0.271 118 S C -0.830 173.876 174.600 0.176 0.000 1.161 118 S CA -0.594 57.753 58.200 0.246 0.000 0.820 118 S CB 1.328 64.733 63.200 0.341 0.000 1.137 118 S HN -0.069 nan 8.310 nan 0.000 0.470 119 T N 3.658 118.259 114.554 0.078 0.000 2.834 119 T HA 0.395 4.743 4.350 -0.003 0.000 0.298 119 T C -2.513 172.192 174.700 0.009 0.000 0.966 119 T CA -0.249 61.828 62.100 -0.039 0.000 1.141 119 T CB 0.067 68.917 68.868 -0.031 0.000 0.905 119 T HN 0.433 nan 8.240 nan 0.000 0.535 120 P HA 0.136 nan 4.420 nan 0.000 0.265 120 P C -0.321 177.013 177.300 0.057 0.000 1.193 120 P CA -0.029 63.094 63.100 0.038 0.000 0.765 120 P CB 0.504 32.132 31.700 -0.119 0.000 0.823 121 E N 2.482 122.756 120.200 0.124 0.000 2.210 121 E HA 0.380 4.728 4.350 -0.003 0.000 0.266 121 E C -1.438 175.252 176.600 0.151 0.000 0.883 121 E CA -1.000 55.484 56.400 0.141 0.000 0.761 121 E CB 0.916 30.730 29.700 0.191 0.000 1.156 121 E HN 0.195 nan 8.360 nan 0.000 0.412 122 L N 4.256 125.577 121.223 0.163 0.000 2.261 122 L HA 0.569 4.907 4.340 -0.003 0.000 0.289 122 L C -1.016 176.036 176.870 0.304 0.000 1.059 122 L CA -0.012 54.949 54.840 0.202 0.000 0.816 122 L CB 0.718 42.888 42.059 0.186 0.000 1.191 122 L HN 0.567 nan 8.230 nan 0.000 0.431 123 A N 6.383 129.379 122.820 0.294 0.000 2.317 123 A HA 0.716 5.035 4.320 -0.003 0.000 0.327 123 A C -0.895 176.848 177.584 0.266 0.000 1.178 123 A CA -0.602 51.657 52.037 0.370 0.000 0.817 123 A CB 0.658 19.941 19.000 0.470 0.000 1.189 123 A HN 0.727 nan 8.150 nan 0.000 0.489 124 L N 3.125 124.484 121.223 0.227 0.000 2.297 124 L HA 0.318 4.657 4.340 -0.003 0.000 0.277 124 L C -0.748 176.353 176.870 0.385 0.000 1.040 124 L CA -0.121 54.860 54.840 0.235 0.000 0.867 124 L CB 0.689 42.883 42.059 0.226 0.000 1.244 124 L HN 0.805 nan 8.230 nan 0.000 0.433 125 W N 5.576 126.916 121.300 0.068 0.000 2.336 125 W HA 0.270 4.927 4.660 -0.005 0.000 0.315 125 W C -0.587 176.079 176.519 0.245 0.000 1.016 125 W CA -0.862 56.597 57.345 0.190 0.000 1.318 125 W CB 1.509 31.081 29.460 0.188 0.000 1.247 125 W HN 0.459 nan 8.180 nan 0.000 0.414 126 K N 4.222 124.487 120.400 -0.225 0.000 2.180 126 K HA 0.206 4.525 4.320 -0.003 0.000 0.250 126 K C 1.148 177.379 176.600 -0.615 0.000 1.135 126 K CA 0.007 56.212 56.287 -0.137 0.000 1.037 126 K CB 0.287 32.753 32.500 -0.057 0.000 1.624 126 K HN 0.761 nan 8.250 nan 0.000 0.382 127 G N 2.346 110.774 108.800 -0.620 0.000 2.471 127 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.219 127 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.219 127 G C 0.442 175.270 174.900 -0.119 0.000 1.125 127 G CA 0.069 44.939 45.100 -0.383 0.000 0.775 127 G HN 0.696 nan 8.290 nan 0.000 0.548 128 D N 0.186 120.560 120.400 -0.043 0.000 2.525 128 D HA 0.140 4.779 4.640 -0.003 0.000 0.235 128 D C 1.568 177.833 176.300 -0.058 0.000 1.137 128 D CA 1.135 55.111 54.000 -0.040 0.000 0.868 128 D CB 0.815 41.582 40.800 -0.056 0.000 1.180 128 D HN 0.108 nan 8.370 nan 0.000 0.465 129 T N -0.502 114.016 114.554 -0.059 0.000 3.084 129 T HA 0.180 4.528 4.350 -0.003 0.000 0.270 129 T C 0.835 175.502 174.700 -0.055 0.000 1.008 129 T CA 0.005 62.077 62.100 -0.046 0.000 0.900 129 T CB -0.318 68.536 68.868 -0.023 0.000 1.084 129 T HN 0.347 nan 8.240 nan 0.000 0.538 130 S N 1.491 117.140 115.700 -0.085 0.000 2.617 130 S HA 0.261 4.730 4.470 -0.003 0.000 0.255 130 S C 1.034 175.592 174.600 -0.071 0.000 1.318 130 S CA -0.609 57.536 58.200 -0.091 0.000 0.978 130 S CB 0.713 63.827 63.200 -0.144 0.000 0.961 130 S HN 0.345 nan 8.310 nan 0.000 0.582 131 K N 0.448 120.809 120.400 -0.066 0.000 2.486 131 K HA 0.176 4.494 4.320 -0.003 0.000 0.194 131 K C 0.790 177.359 176.600 -0.052 0.000 1.033 131 K CA 0.499 56.756 56.287 -0.051 0.000 1.004 131 K CB -0.468 32.005 32.500 -0.045 0.000 0.798 131 K HN 0.684 nan 8.250 nan 0.000 0.495 132 A N 1.989 124.772 122.820 -0.062 0.000 2.520 132 A HA 0.054 4.372 4.320 -0.003 0.000 0.245 132 A C -0.480 177.117 177.584 0.021 0.000 1.072 132 A CA -0.159 51.861 52.037 -0.029 0.000 0.761 132 A CB -0.106 18.858 19.000 -0.060 0.000 1.004 132 A HN 0.309 nan 8.150 nan 0.000 0.499 133 N N 0.807 119.458 118.700 -0.081 0.000 2.524 133 N HA 0.450 5.188 4.740 -0.003 0.000 0.283 133 N C -0.603 174.656 175.510 -0.418 0.000 1.142 133 N CA -0.568 52.366 53.050 -0.194 0.000 0.984 133 N CB 1.211 39.580 38.487 -0.197 0.000 1.155 133 N HN 0.587 nan 8.380 nan 0.000 0.467 134 L N 3.008 123.907 121.223 -0.540 0.000 2.307 134 L HA 0.468 4.806 4.340 -0.003 0.000 0.284 134 L C -1.519 174.919 176.870 -0.720 0.000 1.023 134 L CA -0.525 53.740 54.840 -0.959 0.000 0.810 134 L CB 0.415 41.790 42.059 -1.140 0.000 1.231 134 L HN 0.575 nan 8.230 nan 0.000 0.423 135 Y N 4.058 123.903 120.300 -0.759 0.000 2.352 135 Y HA 0.610 5.159 4.550 -0.002 0.000 0.339 135 Y C 0.147 175.692 175.900 -0.592 0.000 0.992 135 Y CA -1.179 56.569 58.100 -0.586 0.000 1.100 135 Y CB 1.830 39.988 38.460 -0.504 0.000 1.192 135 Y HN 0.334 nan 8.280 nan 0.000 0.458 136 V N 3.554 123.326 119.914 -0.237 0.000 2.841 136 V HA 0.731 4.849 4.120 -0.003 0.000 0.310 136 V C -1.634 174.558 176.094 0.162 0.000 1.090 136 V CA -0.277 61.970 62.300 -0.089 0.000 0.930 136 V CB 2.239 33.866 31.823 -0.327 0.000 1.014 136 V HN 0.856 nan 8.190 nan 0.000 0.425 137 D N 2.734 123.358 120.400 0.373 0.000 2.599 137 D HA 0.370 5.009 4.640 -0.003 0.000 0.252 137 D C -1.044 175.461 176.300 0.342 0.000 1.232 137 D CA 0.089 54.315 54.000 0.377 0.000 0.819 137 D CB 2.218 43.130 40.800 0.185 0.000 1.401 137 D HN 0.676 nan 8.370 nan 0.000 0.429 138 D N 0.425 120.949 120.400 0.206 0.000 2.803 138 D HA -0.115 4.524 4.640 -0.003 0.000 0.233 138 D C -0.445 175.888 176.300 0.056 0.000 1.182 138 D CA 0.553 54.600 54.000 0.078 0.000 0.726 138 D CB -0.791 40.167 40.800 0.263 0.000 0.987 138 D HN 0.102 nan 8.370 nan 0.000 0.412 139 V N 0.987 120.914 119.914 0.021 0.000 2.614 139 V HA 0.241 4.359 4.120 -0.003 0.000 0.291 139 V C 0.424 176.490 176.094 -0.047 0.000 1.049 139 V CA 0.108 62.479 62.300 0.118 0.000 1.038 139 V CB 0.566 32.528 31.823 0.233 0.000 0.980 139 V HN 0.155 nan 8.190 nan 0.000 0.481 140 Y N 4.345 124.788 120.300 0.239 0.000 2.425 140 Y HA 0.715 5.263 4.550 -0.003 0.000 0.344 140 Y C -0.386 175.632 175.900 0.197 0.000 0.969 140 Y CA -0.911 57.314 58.100 0.209 0.000 1.052 140 Y CB 1.982 40.581 38.460 0.232 0.000 1.215 140 Y HN 0.483 nan 8.280 nan 0.000 0.451 141 L N 4.487 125.908 121.223 0.331 0.000 2.446 141 L HA 0.769 5.108 4.340 -0.003 0.000 0.268 141 L C -1.831 175.200 176.870 0.269 0.000 0.975 141 L CA -0.629 54.377 54.840 0.276 0.000 0.848 141 L CB 1.651 43.828 42.059 0.197 0.000 1.225 141 L HN 0.458 nan 8.230 nan 0.000 0.410 142 V N 4.745 124.827 119.914 0.281 0.000 2.686 142 V HA 0.517 4.635 4.120 -0.003 0.000 0.306 142 V C -0.509 175.684 176.094 0.165 0.000 1.065 142 V CA -0.442 61.990 62.300 0.221 0.000 0.894 142 V CB 2.034 33.949 31.823 0.153 0.000 1.004 142 V HN 0.877 nan 8.190 nan 0.000 0.424 143 E N 4.181 124.434 120.200 0.087 0.000 2.360 143 E HA 0.469 4.817 4.350 -0.003 0.000 0.269 143 E C -0.274 176.205 176.600 -0.203 0.000 1.022 143 E CA -0.187 56.065 56.400 -0.247 0.000 0.887 143 E CB 1.625 31.203 29.700 -0.202 0.000 0.990 143 E HN 0.845 nan 8.360 nan 0.000 0.426 144 V N 0.000 119.738 119.914 -0.293 0.000 2.409 144 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 144 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 144 V CB 0.000 31.728 31.823 -0.158 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556