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 2bdi_1_J DATA FIRST_RESID 16 DATA SEQUENCE IINGEDcSPH SQPWQAALVM ENEXLFcSGV LVHPQWVLSA AHcFQNSYTI DATA SEQUENCE GLXGLHSLAD QEPGSQMVEA SLSVRHPEYN RPLLANDLML IKLDESVSES DATA SEQUENCE DTIRSISIAS XQcPTXAGNS cLVSGWGLLA NGXXRMPTVL QcVNVSVVSE DATA SEQUENCE EVcSKLYDPL YHPSMFcAGG DQKDSCNGDS GGPLIcNGXX XXYLQGLVSF DATA SEQUENCE GKAPGQVGVP GVYTNLcKFT EWIEKTVQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.023 0.000 1.063 16 I CA 0.000 61.312 61.300 0.019 0.000 1.566 16 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 17 I N 4.734 125.322 120.570 0.030 0.000 2.336 17 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 17 I C 0.732 176.864 176.117 0.025 0.000 0.991 17 I CA -0.247 61.070 61.300 0.029 0.000 1.227 17 I CB 0.624 38.644 38.000 0.034 0.000 1.366 17 I HN 0.705 nan 8.210 nan 0.000 0.466 18 N N 3.211 121.923 118.700 0.020 0.000 2.756 18 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 18 N C 0.329 175.847 175.510 0.014 0.000 1.062 18 N CA 0.674 53.734 53.050 0.017 0.000 0.696 18 N CB -0.601 37.898 38.487 0.019 0.000 0.946 18 N HN 0.934 nan 8.380 nan 0.000 0.548 19 G N -0.475 108.329 108.800 0.008 0.000 3.119 19 G HA2 0.756 4.716 3.960 -0.000 0.000 0.206 19 G HA3 0.756 4.716 3.960 -0.000 0.000 0.206 19 G C -0.796 174.102 174.900 -0.003 0.000 1.313 19 G CA -0.359 44.742 45.100 0.001 0.000 1.010 19 G HN 0.174 nan 8.290 nan 0.000 0.578 20 E N -0.898 119.296 120.200 -0.011 0.000 2.449 20 E HA 0.259 4.609 4.350 -0.000 0.000 0.278 20 E C -1.676 174.912 176.600 -0.020 0.000 0.992 20 E CA -0.874 55.521 56.400 -0.009 0.000 0.807 20 E CB 1.944 31.644 29.700 0.000 0.000 1.350 20 E HN 0.307 nan 8.360 nan 0.000 0.462 21 D N 1.194 121.590 120.400 -0.007 0.000 2.531 21 D HA 0.012 4.651 4.640 -0.000 0.000 0.239 21 D C -0.242 176.073 176.300 0.025 0.000 1.144 21 D CA 0.267 54.270 54.000 0.004 0.000 0.869 21 D CB 0.108 40.940 40.800 0.053 0.000 1.160 21 D HN 0.279 nan 8.370 nan 0.000 0.484 22 c N 1.631 120.242 118.600 0.019 0.000 2.705 22 c HA 0.169 4.739 4.570 -0.000 0.000 0.365 22 c C 1.327 175.452 174.090 0.059 0.000 1.353 22 c CA -0.608 55.732 56.329 0.019 0.000 2.339 22 c CB 0.551 43.046 42.510 -0.026 0.000 2.576 22 c HN 0.576 nan 8.230 nan 0.000 0.716 23 S N 2.274 117.963 115.700 -0.017 0.000 2.455 23 S HA 0.196 4.666 4.470 -0.000 0.000 0.278 23 S C -2.397 172.101 174.600 -0.171 0.000 1.216 23 S CA -0.866 57.291 58.200 -0.072 0.000 1.055 23 S CB -0.063 63.108 63.200 -0.048 0.000 0.939 23 S HN 0.493 nan 8.310 nan 0.000 0.494 24 P HA -0.076 nan 4.420 nan 0.000 0.255 24 P C -0.132 176.973 177.300 -0.325 0.000 1.151 24 P CA 0.962 63.611 63.100 -0.752 0.000 0.767 24 P CB -0.109 31.218 31.700 -0.622 0.000 0.736 25 H N 0.325 119.303 119.070 -0.154 0.000 2.992 25 H HA -0.140 4.416 4.556 -0.000 0.000 0.266 25 H C 1.003 176.221 175.328 -0.184 0.000 1.200 25 H CA 1.047 57.014 56.048 -0.135 0.000 1.135 25 H CB -2.070 27.621 29.762 -0.118 0.000 1.282 25 H HN 0.542 nan 8.280 nan 0.000 0.351 26 S N -0.129 115.494 115.700 -0.127 0.000 2.522 26 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 26 S C 0.978 175.388 174.600 -0.316 0.000 0.986 26 S CA 0.483 58.596 58.200 -0.146 0.000 0.929 26 S CB 0.348 63.499 63.200 -0.082 0.000 0.769 26 S HN 0.354 nan 8.310 nan 0.000 0.529 27 Q N 1.038 120.548 119.800 -0.484 0.000 2.943 27 Q HA 0.285 4.624 4.340 -0.000 0.000 0.327 27 Q C -2.395 172.937 176.000 -1.115 0.000 0.937 27 Q CA -1.695 53.478 55.803 -1.051 0.000 0.914 27 Q CB 1.007 29.436 28.738 -0.516 0.000 1.339 27 Q HN 0.332 nan 8.270 nan 0.000 0.417 28 P HA -0.127 nan 4.420 nan 0.000 0.229 28 P C 0.404 177.503 177.300 -0.335 0.000 1.150 28 P CA 0.940 63.756 63.100 -0.475 0.000 0.765 28 P CB -0.103 31.429 31.700 -0.280 0.000 0.783 29 W N -0.720 120.608 121.300 0.048 0.000 3.197 29 W HA 0.386 5.046 4.660 -0.000 0.000 0.274 29 W C 0.659 177.216 176.519 0.063 0.000 1.297 29 W CA -0.693 56.682 57.345 0.050 0.000 1.662 29 W CB -1.547 27.934 29.460 0.036 0.000 1.106 29 W HN -0.143 nan 8.180 nan 0.000 0.663 30 Q N 2.500 122.287 119.800 -0.020 0.000 2.289 30 Q HA 0.415 4.755 4.340 -0.000 0.000 0.273 30 Q C -0.432 175.674 176.000 0.177 0.000 1.029 30 Q CA 0.395 56.275 55.803 0.127 0.000 0.896 30 Q CB 0.820 29.553 28.738 -0.009 0.000 1.182 30 Q HN 0.248 nan 8.270 nan 0.000 0.385 31 A N 3.391 126.331 122.820 0.201 0.000 2.318 31 A HA 0.805 5.125 4.320 -0.000 0.000 0.317 31 A C -0.946 176.724 177.584 0.144 0.000 1.159 31 A CA -0.240 51.883 52.037 0.143 0.000 0.799 31 A CB 1.192 20.242 19.000 0.083 0.000 1.194 31 A HN 0.836 nan 8.150 nan 0.000 0.479 32 A N 2.050 124.897 122.820 0.044 0.000 2.306 32 A HA 0.698 5.018 4.320 -0.000 0.000 0.314 32 A C -0.929 176.532 177.584 -0.206 0.000 1.164 32 A CA -0.359 51.599 52.037 -0.133 0.000 0.822 32 A CB 0.352 19.040 19.000 -0.520 0.000 1.130 32 A HN 0.732 nan 8.150 nan 0.000 0.496 33 L N 2.990 124.011 121.223 -0.337 0.000 2.294 33 L HA 0.493 4.832 4.340 -0.000 0.000 0.283 33 L C -0.023 176.512 176.870 -0.558 0.000 1.015 33 L CA -0.234 54.331 54.840 -0.457 0.000 0.831 33 L CB 1.390 43.013 42.059 -0.726 0.000 1.217 33 L HN 0.584 nan 8.230 nan 0.000 0.420 34 V N 1.225 121.050 119.914 -0.148 0.000 2.667 34 V HA 0.704 4.824 4.120 -0.000 0.000 0.308 34 V C 0.215 176.489 176.094 0.300 0.000 1.048 34 V CA -0.718 61.608 62.300 0.044 0.000 0.928 34 V CB 2.143 33.944 31.823 -0.036 0.000 1.004 34 V HN 0.617 nan 8.190 nan 0.000 0.444 35 M N 0.911 120.719 119.600 0.348 0.000 2.341 35 M HA 0.466 4.946 4.480 -0.000 0.000 0.221 35 M C 1.538 177.889 176.300 0.086 0.000 0.772 35 M CA -0.374 55.045 55.300 0.197 0.000 1.742 35 M CB 0.359 33.007 32.600 0.079 0.000 1.160 35 M HN 0.881 nan 8.290 nan 0.000 0.870 36 E N 1.400 121.620 120.200 0.033 0.000 2.132 36 E HA -0.242 4.108 4.350 -0.000 0.000 0.218 36 E C 0.486 177.097 176.600 0.018 0.000 1.058 36 E CA 2.286 58.694 56.400 0.014 0.000 0.882 36 E CB -0.224 29.477 29.700 0.001 0.000 0.774 36 E HN 0.576 nan 8.360 nan 0.000 0.467 37 N N -1.427 117.288 118.700 0.025 0.000 2.228 37 N HA 0.150 4.890 4.740 -0.000 0.000 0.237 37 N C -0.928 174.587 175.510 0.009 0.000 1.382 37 N CA -0.058 52.998 53.050 0.009 0.000 0.787 37 N CB 1.278 39.766 38.487 0.001 0.000 1.320 37 N HN 0.045 nan 8.380 nan 0.000 0.507 41 F N 1.657 121.620 119.950 0.022 0.000 2.831 41 F HA 0.630 5.157 4.527 -0.000 0.000 0.334 41 F C 0.260 176.105 175.800 0.075 0.000 1.071 41 F CA -0.231 57.802 58.000 0.055 0.000 1.172 41 F CB 0.135 39.168 39.000 0.056 0.000 1.054 41 F HN 0.347 nan 8.300 nan 0.000 0.572 42 c N -0.797 117.516 118.600 -0.478 0.000 3.127 42 c HA 0.807 5.377 4.570 -0.000 0.000 0.370 42 c C -0.566 173.433 174.090 -0.151 0.000 3.214 42 c CA -0.274 55.910 56.329 -0.241 0.000 1.228 42 c CB 1.369 43.719 42.510 -0.267 0.000 3.625 42 c HN 0.368 nan 8.230 nan 0.000 0.433 43 S N -1.549 114.101 115.700 -0.085 0.000 2.643 43 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 43 S C -0.716 173.881 174.600 -0.005 0.000 1.166 43 S CA 0.098 58.312 58.200 0.023 0.000 0.815 43 S CB 1.820 65.107 63.200 0.145 0.000 1.139 43 S HN 1.412 nan 8.310 nan 0.000 0.472 44 G N -0.224 108.606 108.800 0.050 0.000 2.682 44 G HA2 0.650 4.610 3.960 -0.000 0.000 0.290 44 G HA3 0.650 4.610 3.960 -0.000 0.000 0.290 44 G C -2.101 172.869 174.900 0.117 0.000 1.425 44 G CA -0.488 44.638 45.100 0.043 0.000 0.807 44 G HN 0.688 nan 8.290 nan 0.000 0.482 45 V N 0.606 120.594 119.914 0.124 0.000 2.531 45 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 45 V C -0.478 175.723 176.094 0.179 0.000 1.034 45 V CA -0.732 61.679 62.300 0.185 0.000 0.865 45 V CB 1.651 33.559 31.823 0.142 0.000 0.995 45 V HN 0.696 nan 8.190 nan 0.000 0.424 46 L N 6.721 128.080 121.223 0.227 0.000 2.600 46 L HA 0.184 4.524 4.340 -0.000 0.000 0.278 46 L C 0.959 177.954 176.870 0.209 0.000 1.139 46 L CA 0.682 55.650 54.840 0.212 0.000 0.933 46 L CB 0.973 43.154 42.059 0.204 0.000 1.266 46 L HN 0.655 nan 8.230 nan 0.000 0.471 47 V N 1.731 121.766 119.914 0.202 0.000 3.621 47 V HA 0.372 4.492 4.120 -0.000 0.000 0.285 47 V C 0.352 176.590 176.094 0.240 0.000 1.346 47 V CA -0.015 62.386 62.300 0.168 0.000 1.104 47 V CB -0.968 30.922 31.823 0.112 0.000 0.913 47 V HN 0.860 nan 8.190 nan 0.000 0.432 48 H N -0.788 118.372 119.070 0.151 0.000 3.005 48 H HA 0.285 4.841 4.556 -0.000 0.000 0.311 48 H C -3.059 172.375 175.328 0.177 0.000 1.366 48 H CA -0.536 55.614 56.048 0.171 0.000 1.210 48 H CB 1.875 31.775 29.762 0.230 0.000 1.894 48 H HN -0.187 nan 8.280 nan 0.000 0.520 49 P HA -0.100 nan 4.420 nan 0.000 0.216 49 P C 0.696 178.141 177.300 0.242 0.000 1.150 49 P CA 1.549 64.701 63.100 0.086 0.000 0.843 49 P CB 0.305 31.941 31.700 -0.106 0.000 0.787 50 Q N -2.608 117.507 119.800 0.525 0.000 2.175 50 Q HA 0.126 4.466 4.340 -0.000 0.000 0.225 50 Q C -1.063 174.785 176.000 -0.253 0.000 0.837 50 Q CA -0.203 55.629 55.803 0.048 0.000 1.032 50 Q CB 0.277 28.944 28.738 -0.118 0.000 1.137 50 Q HN 0.199 nan 8.270 nan 0.000 0.483 51 W N -0.262 121.096 121.300 0.097 0.000 2.957 51 W HA 0.471 5.131 4.660 -0.000 0.000 0.336 51 W C -1.052 175.488 176.519 0.034 0.000 1.087 51 W CA -0.750 56.595 57.345 -0.000 0.000 1.235 51 W CB 1.578 30.978 29.460 -0.099 0.000 1.399 51 W HN -0.323 nan 8.180 nan 0.000 0.480 52 V N 5.103 125.185 119.914 0.281 0.000 2.384 52 V HA 0.336 4.455 4.120 -0.000 0.000 0.287 52 V C -0.479 175.691 176.094 0.127 0.000 1.020 52 V CA -0.899 61.493 62.300 0.154 0.000 0.850 52 V CB 1.185 33.039 31.823 0.051 0.000 0.987 52 V HN 0.364 nan 8.190 nan 0.000 0.436 53 L N 5.181 126.472 121.223 0.113 0.000 2.350 53 L HA 0.777 5.117 4.340 -0.000 0.000 0.275 53 L C 0.150 177.050 176.870 0.050 0.000 1.099 53 L CA 1.183 56.076 54.840 0.089 0.000 0.808 53 L CB 1.468 43.583 42.059 0.094 0.000 1.149 53 L HN 0.795 nan 8.230 nan 0.000 0.442 54 S N 2.558 118.275 115.700 0.028 0.000 2.703 54 S HA 0.829 5.299 4.470 -0.000 0.000 0.273 54 S C -1.428 173.146 174.600 -0.044 0.000 1.178 54 S CA -0.222 57.967 58.200 -0.019 0.000 0.838 54 S CB 0.768 63.923 63.200 -0.076 0.000 1.178 54 S HN 1.010 nan 8.310 nan 0.000 0.494 55 A N 1.193 123.951 122.820 -0.104 0.000 2.362 55 A HA 0.682 5.002 4.320 -0.000 0.000 0.276 55 A C 1.366 178.830 177.584 -0.201 0.000 1.153 55 A CA 0.287 52.224 52.037 -0.167 0.000 0.813 55 A CB 0.039 18.850 19.000 -0.314 0.000 1.081 55 A HN 1.520 nan 8.150 nan 0.000 0.507 56 A N 2.014 124.690 122.820 -0.240 0.000 1.997 56 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 56 A C 1.699 179.089 177.584 -0.324 0.000 1.172 56 A CA 1.916 53.707 52.037 -0.410 0.000 0.645 56 A CB -1.017 17.370 19.000 -1.021 0.000 0.813 56 A HN 1.116 nan 8.150 nan 0.000 0.454 57 H N -2.623 116.327 119.070 -0.200 0.000 2.556 57 H HA 0.121 4.677 4.556 -0.000 0.000 0.273 57 H C 0.796 176.213 175.328 0.149 0.000 1.030 57 H CA 0.811 56.886 56.048 0.045 0.000 1.156 57 H CB -0.613 29.248 29.762 0.165 0.000 1.326 57 H HN 0.389 nan 8.280 nan 0.000 0.609 58 c N 0.760 119.357 118.600 -0.005 0.000 3.038 58 c HA 0.178 4.748 4.570 -0.000 0.000 0.279 58 c C 0.842 175.170 174.090 0.397 0.000 1.276 58 c CA -0.778 55.660 56.329 0.183 0.000 1.697 58 c CB -1.812 40.740 42.510 0.070 0.000 2.032 58 c HN 0.576 nan 8.230 nan 0.000 0.636 59 F N 2.936 123.004 119.950 0.197 0.000 2.629 59 F HA 0.198 4.725 4.527 -0.000 0.000 0.369 59 F C 0.499 176.430 175.800 0.218 0.000 1.125 59 F CA 1.348 59.521 58.000 0.288 0.000 1.330 59 F CB 0.491 39.577 39.000 0.144 0.000 1.071 59 F HN 0.247 nan 8.300 nan 0.000 0.595 60 Q N 3.929 123.281 119.800 -0.747 0.000 2.615 60 Q HA 0.218 4.558 4.340 -0.000 0.000 0.298 60 Q C -0.127 175.110 176.000 -1.271 0.000 1.023 60 Q CA -0.817 54.508 55.803 -0.797 0.000 0.768 60 Q CB 1.430 29.761 28.738 -0.678 0.000 1.500 60 Q HN 0.640 nan 8.270 nan 0.000 0.441 61 N N 0.070 118.381 118.700 -0.648 0.000 2.395 61 N HA 0.003 4.743 4.740 -0.000 0.000 0.175 61 N C 0.084 175.282 175.510 -0.519 0.000 1.029 61 N CA 0.635 53.419 53.050 -0.444 0.000 0.897 61 N CB 0.574 38.956 38.487 -0.174 0.000 0.991 61 N HN 0.559 nan 8.380 nan 0.000 0.441 62 S N -0.673 114.656 115.700 -0.619 0.000 2.533 62 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 62 S C -1.414 172.870 174.600 -0.527 0.000 1.143 62 S CA -0.890 57.019 58.200 -0.486 0.000 0.891 62 S CB 1.171 64.240 63.200 -0.219 0.000 1.105 62 S HN 0.070 nan 8.310 nan 0.000 0.468 63 Y N 0.121 120.394 120.300 -0.045 0.000 2.562 63 Y HA 0.694 5.244 4.550 -0.000 0.000 0.343 63 Y C 0.362 176.263 175.900 0.003 0.000 1.025 63 Y CA -1.070 57.038 58.100 0.013 0.000 1.082 63 Y CB 2.255 40.724 38.460 0.016 0.000 1.264 63 Y HN 0.682 nan 8.280 nan 0.000 0.478 64 T N 2.952 117.619 114.554 0.187 0.000 3.155 64 T HA 0.455 4.805 4.350 -0.000 0.000 0.384 64 T C -0.311 174.417 174.700 0.048 0.000 1.351 64 T CA -0.416 61.734 62.100 0.084 0.000 1.198 64 T CB -0.615 68.286 68.868 0.054 0.000 1.106 64 T HN 0.350 nan 8.240 nan 0.000 0.564 65 I N 2.100 122.691 120.570 0.036 0.000 2.496 65 I HA 0.440 4.610 4.170 -0.000 0.000 0.285 65 I C 1.070 177.172 176.117 -0.025 0.000 1.080 65 I CA -0.196 61.097 61.300 -0.012 0.000 1.404 65 I CB 0.842 38.836 38.000 -0.010 0.000 1.403 65 I HN 0.562 nan 8.210 nan 0.000 0.539 66 G N 7.194 115.962 108.800 -0.053 0.000 2.384 66 G HA2 0.642 4.602 3.960 -0.000 0.000 0.316 66 G HA3 0.642 4.602 3.960 -0.000 0.000 0.316 66 G C -0.563 174.335 174.900 -0.003 0.000 1.160 66 G CA -0.437 44.634 45.100 -0.049 0.000 0.936 66 G HN 0.409 nan 8.290 nan 0.000 0.455 70 L N -0.548 120.786 121.223 0.185 0.000 2.479 70 L HA 0.689 5.029 4.340 -0.000 0.000 0.249 70 L C 1.226 178.240 176.870 0.241 0.000 1.178 70 L CA -0.541 54.420 54.840 0.202 0.000 0.811 70 L CB 1.223 43.353 42.059 0.119 0.000 1.187 70 L HN 0.252 nan 8.230 nan 0.000 0.480 71 H N -1.551 117.594 119.070 0.124 0.000 2.612 71 H HA 0.146 4.702 4.556 -0.000 0.000 0.193 71 H C 0.139 175.625 175.328 0.263 0.000 0.875 71 H CA 0.427 56.512 56.048 0.062 0.000 0.923 71 H CB 0.493 30.104 29.762 -0.252 0.000 1.170 71 H HN 0.582 nan 8.280 nan 0.000 0.459 72 S N 1.024 116.817 115.700 0.154 0.000 2.621 72 S HA 0.384 4.854 4.470 -0.000 0.000 0.302 72 S C -0.165 174.420 174.600 -0.026 0.000 1.093 72 S CA -0.932 57.316 58.200 0.081 0.000 1.017 72 S CB 1.465 64.709 63.200 0.074 0.000 1.077 72 S HN 0.290 nan 8.310 nan 0.000 0.517 73 L N 2.330 123.458 121.223 -0.159 0.000 2.505 73 L HA 0.316 4.656 4.340 -0.000 0.000 0.275 73 L C 1.065 177.843 176.870 -0.154 0.000 1.264 73 L CA 0.071 54.733 54.840 -0.298 0.000 1.148 73 L CB -0.911 40.944 42.059 -0.341 0.000 1.377 73 L HN 1.030 nan 8.230 nan 0.000 0.442 74 A N 1.555 124.352 122.820 -0.039 0.000 1.704 74 A HA 0.018 4.338 4.320 -0.000 0.000 0.205 74 A C 0.992 178.578 177.584 0.003 0.000 1.837 74 A CA -0.110 51.915 52.037 -0.020 0.000 1.364 74 A CB 0.274 19.254 19.000 -0.034 0.000 1.377 74 A HN 0.594 nan 8.150 nan 0.000 0.390 75 D N 0.542 120.941 120.400 -0.001 0.000 3.008 75 D HA 0.122 4.762 4.640 -0.000 0.000 0.242 75 D C 0.264 176.572 176.300 0.014 0.000 1.222 75 D CA 0.254 54.257 54.000 0.005 0.000 0.883 75 D CB 0.192 40.992 40.800 -0.000 0.000 1.110 75 D HN 0.573 nan 8.370 nan 0.000 0.455 76 Q N -0.448 119.368 119.800 0.027 0.000 1.921 76 Q HA 0.062 4.402 4.340 -0.000 0.000 0.192 76 Q C -0.584 175.454 176.000 0.064 0.000 0.755 76 Q CA -0.168 55.659 55.803 0.039 0.000 0.904 76 Q CB 1.255 30.017 28.738 0.040 0.000 1.222 76 Q HN 0.151 nan 8.270 nan 0.000 0.417 77 E N 1.102 121.344 120.200 0.069 0.000 2.220 77 E HA 0.250 4.600 4.350 -0.000 0.000 0.256 77 E C -2.235 174.406 176.600 0.069 0.000 0.881 77 E CA -1.726 54.741 56.400 0.110 0.000 0.766 77 E CB 2.116 31.911 29.700 0.160 0.000 1.187 77 E HN -0.071 nan 8.360 nan 0.000 0.419 78 P HA -0.173 nan 4.420 nan 0.000 0.207 78 P C 1.218 178.510 177.300 -0.012 0.000 0.938 78 P CA 1.365 64.462 63.100 -0.004 0.000 0.948 78 P CB 0.103 31.778 31.700 -0.042 0.000 0.643 79 G N -0.660 108.109 108.800 -0.051 0.000 2.687 79 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.209 79 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.209 79 G C 0.365 175.264 174.900 -0.001 0.000 1.146 79 G CA 0.472 45.547 45.100 -0.041 0.000 0.787 79 G HN 0.516 nan 8.290 nan 0.000 0.532 80 S N -0.931 114.787 115.700 0.029 0.000 2.568 80 S HA 0.373 4.843 4.470 -0.000 0.000 0.282 80 S C -0.191 174.421 174.600 0.020 0.000 1.338 80 S CA -0.238 57.988 58.200 0.044 0.000 1.045 80 S CB 1.421 64.656 63.200 0.058 0.000 0.873 80 S HN 0.352 nan 8.310 nan 0.000 0.516 81 Q N 1.728 121.539 119.800 0.018 0.000 2.295 81 Q HA 0.294 4.634 4.340 -0.000 0.000 0.259 81 Q C -1.049 174.952 176.000 0.002 0.000 0.966 81 Q CA -0.442 55.365 55.803 0.007 0.000 0.763 81 Q CB 1.721 30.463 28.738 0.007 0.000 1.283 81 Q HN 0.681 nan 8.270 nan 0.000 0.445 82 M N 3.722 123.319 119.600 -0.006 0.000 3.213 82 M HA 0.121 4.601 4.480 -0.000 0.000 0.275 82 M C 0.209 176.505 176.300 -0.006 0.000 1.424 82 M CA -0.063 55.230 55.300 -0.012 0.000 1.561 82 M CB -0.972 31.617 32.600 -0.017 0.000 1.109 82 M HN 0.432 nan 8.290 nan 0.000 0.552 83 V N 0.544 120.456 119.914 -0.003 0.000 3.546 83 V HA 0.425 4.545 4.120 -0.000 0.000 0.296 83 V C 0.209 176.305 176.094 0.004 0.000 1.082 83 V CA -0.408 61.890 62.300 -0.003 0.000 1.086 83 V CB 0.865 32.686 31.823 -0.004 0.000 1.174 83 V HN 0.699 nan 8.190 nan 0.000 0.464 84 E N -0.174 120.028 120.200 0.002 0.000 2.343 84 E HA 0.814 5.164 4.350 -0.000 0.000 0.270 84 E C -0.799 175.809 176.600 0.014 0.000 0.895 84 E CA -0.645 55.764 56.400 0.015 0.000 0.767 84 E CB 2.224 31.925 29.700 0.002 0.000 1.248 84 E HN 1.221 nan 8.360 nan 0.000 0.440 85 A N 0.352 123.202 122.820 0.051 0.000 2.610 85 A HA 0.589 4.909 4.320 -0.000 0.000 0.291 85 A C -0.361 177.272 177.584 0.081 0.000 1.086 85 A CA -0.216 51.854 52.037 0.055 0.000 0.677 85 A CB 1.359 20.399 19.000 0.068 0.000 1.278 85 A HN 0.626 nan 8.150 nan 0.000 0.414 86 S N -0.183 115.540 115.700 0.038 0.000 2.617 86 S HA 0.244 4.714 4.470 -0.000 0.000 0.278 86 S C 0.076 174.686 174.600 0.017 0.000 1.082 86 S CA 0.082 58.268 58.200 -0.022 0.000 1.228 86 S CB -0.330 62.835 63.200 -0.059 0.000 1.130 86 S HN 0.997 nan 8.310 nan 0.000 0.621 87 L N 4.048 125.294 121.223 0.037 0.000 2.283 87 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 87 L C -1.007 175.957 176.870 0.157 0.000 1.073 87 L CA -0.032 54.849 54.840 0.069 0.000 0.822 87 L CB 0.887 42.953 42.059 0.011 0.000 1.186 87 L HN 0.412 nan 8.230 nan 0.000 0.436 88 S N 3.857 119.697 115.700 0.232 0.000 2.513 88 S HA 0.675 5.145 4.470 -0.000 0.000 0.299 88 S C -0.608 174.207 174.600 0.358 0.000 1.087 88 S CA -0.800 57.592 58.200 0.319 0.000 1.012 88 S CB 2.203 65.621 63.200 0.364 0.000 1.044 88 S HN 0.318 nan 8.310 nan 0.000 0.485 89 V N 2.985 123.110 119.914 0.351 0.000 2.349 89 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 89 V C 0.159 176.500 176.094 0.411 0.000 1.014 89 V CA -0.707 61.797 62.300 0.340 0.000 0.826 89 V CB 0.915 32.888 31.823 0.250 0.000 1.009 89 V HN 0.807 nan 8.190 nan 0.000 0.431 90 R N 2.071 122.770 120.500 0.332 0.000 2.582 90 R HA 0.317 4.656 4.340 -0.000 0.000 0.271 90 R C 0.175 176.585 176.300 0.182 0.000 1.078 90 R CA -0.734 55.488 56.100 0.203 0.000 1.127 90 R CB 0.720 31.061 30.300 0.068 0.000 1.038 90 R HN 0.720 nan 8.270 nan 0.000 0.500 91 H N 3.508 122.471 119.070 -0.179 0.000 2.848 91 H HA 0.019 4.575 4.556 -0.000 0.000 0.341 91 H C -1.657 173.580 175.328 -0.152 0.000 1.060 91 H CA -1.630 54.122 56.048 -0.494 0.000 1.444 91 H CB 1.261 30.448 29.762 -0.957 0.000 1.446 91 H HN 0.316 nan 8.280 nan 0.000 0.583 92 P HA -0.217 nan 4.420 nan 0.000 0.219 92 P C 0.617 177.981 177.300 0.107 0.000 1.161 92 P CA 1.618 64.671 63.100 -0.077 0.000 0.909 92 P CB 0.337 31.931 31.700 -0.177 0.000 0.793 93 E N -2.213 118.194 120.200 0.346 0.000 2.437 93 E HA -0.004 4.345 4.350 -0.000 0.000 0.189 93 E C 0.309 176.971 176.600 0.103 0.000 1.054 93 E CA -0.416 56.096 56.400 0.187 0.000 0.874 93 E CB -0.889 28.913 29.700 0.170 0.000 1.011 93 E HN 0.382 nan 8.360 nan 0.000 0.474 94 Y N 2.528 122.837 120.300 0.016 0.000 2.683 94 Y HA -0.131 4.419 4.550 -0.000 0.000 0.340 94 Y C 1.234 177.090 175.900 -0.074 0.000 1.245 94 Y CA 0.147 58.206 58.100 -0.069 0.000 1.485 94 Y CB 0.251 38.684 38.460 -0.046 0.000 1.328 94 Y HN 0.129 nan 8.280 nan 0.000 0.603 95 N N 2.607 120.787 118.700 -0.867 0.000 2.713 95 N HA -0.257 4.483 4.740 -0.000 0.000 0.251 95 N C -1.222 174.047 175.510 -0.401 0.000 1.117 95 N CA 1.020 53.599 53.050 -0.786 0.000 0.770 95 N CB -0.417 37.398 38.487 -1.120 0.000 1.137 95 N HN 0.637 nan 8.380 nan 0.000 0.566 96 R N 0.175 120.498 120.500 -0.294 0.000 2.545 96 R HA 0.391 4.731 4.340 -0.000 0.000 0.289 96 R C -2.529 173.611 176.300 -0.266 0.000 1.327 96 R CA -1.165 54.803 56.100 -0.220 0.000 1.040 96 R CB 1.753 31.966 30.300 -0.145 0.000 1.176 96 R HN 0.089 nan 8.270 nan 0.000 0.518 97 P HA 0.061 nan 4.420 nan 0.000 0.274 97 P C -0.133 177.010 177.300 -0.263 0.000 1.260 97 P CA -0.872 62.074 63.100 -0.257 0.000 0.793 97 P CB 0.525 32.082 31.700 -0.239 0.000 1.048 98 L N 2.351 123.446 121.223 -0.215 0.000 2.640 98 L HA -0.104 4.236 4.340 -0.000 0.000 0.280 98 L C 0.671 177.383 176.870 -0.263 0.000 1.229 98 L CA 0.968 55.667 54.840 -0.235 0.000 0.919 98 L CB -1.316 40.632 42.059 -0.185 0.000 1.168 98 L HN 0.402 nan 8.230 nan 0.000 0.496 99 L N 2.189 123.228 121.223 -0.308 0.000 4.982 99 L HA -0.287 4.053 4.340 -0.000 0.000 0.402 99 L C 0.968 177.782 176.870 -0.095 0.000 0.863 99 L CA 0.713 55.389 54.840 -0.273 0.000 1.876 99 L CB -2.029 39.726 42.059 -0.507 0.000 1.554 99 L HN 0.874 nan 8.230 nan 0.000 0.603 100 A N 0.201 122.930 122.820 -0.151 0.000 2.280 100 A HA 0.510 4.830 4.320 -0.000 0.000 0.268 100 A C 1.017 178.607 177.584 0.010 0.000 1.111 100 A CA 0.788 52.779 52.037 -0.077 0.000 0.814 100 A CB -0.064 18.725 19.000 -0.351 0.000 1.093 100 A HN 0.544 nan 8.150 nan 0.000 0.498 101 N N -0.384 118.348 118.700 0.053 0.000 2.714 101 N HA -0.169 4.571 4.740 -0.000 0.000 0.252 101 N C -0.598 174.856 175.510 -0.094 0.000 1.014 101 N CA 1.027 53.993 53.050 -0.141 0.000 0.735 101 N CB -0.828 37.478 38.487 -0.302 0.000 0.924 101 N HN 0.679 nan 8.380 nan 0.000 0.540 102 D N 1.048 121.475 120.400 0.045 0.000 2.982 102 D HA 0.117 4.757 4.640 -0.000 0.000 0.238 102 D C -0.104 176.121 176.300 -0.124 0.000 1.168 102 D CA -0.020 54.029 54.000 0.082 0.000 0.947 102 D CB -0.291 40.663 40.800 0.255 0.000 1.147 102 D HN 0.578 nan 8.370 nan 0.000 0.450 103 L N -2.000 119.047 121.223 -0.294 0.000 2.354 103 L HA 0.740 5.080 4.340 -0.000 0.000 0.264 103 L C -0.794 175.989 176.870 -0.144 0.000 1.008 103 L CA -1.122 53.580 54.840 -0.231 0.000 0.819 103 L CB 2.315 44.185 42.059 -0.315 0.000 1.339 103 L HN -0.066 nan 8.230 nan 0.000 0.420 104 M N 3.230 122.840 119.600 0.017 0.000 2.365 104 M HA 0.505 4.985 4.480 -0.000 0.000 0.287 104 M C -2.350 174.069 176.300 0.199 0.000 1.154 104 M CA -0.466 54.933 55.300 0.164 0.000 0.941 104 M CB 2.442 35.105 32.600 0.105 0.000 1.704 104 M HN 0.751 nan 8.290 nan 0.000 0.479 105 L N 5.458 126.847 121.223 0.277 0.000 2.275 105 L HA 0.557 4.897 4.340 -0.000 0.000 0.288 105 L C -0.777 176.273 176.870 0.300 0.000 1.046 105 L CA -0.512 54.446 54.840 0.197 0.000 0.805 105 L CB 1.572 43.593 42.059 -0.063 0.000 1.193 105 L HN 0.674 nan 8.230 nan 0.000 0.426 106 I N 4.003 124.723 120.570 0.250 0.000 2.339 106 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 106 I C 0.004 176.211 176.117 0.150 0.000 0.994 106 I CA -0.582 60.792 61.300 0.122 0.000 1.191 106 I CB 1.614 39.504 38.000 -0.183 0.000 1.343 106 I HN 0.520 nan 8.210 nan 0.000 0.458 107 K N 7.399 127.733 120.400 -0.110 0.000 2.248 107 K HA 0.477 4.797 4.320 -0.000 0.000 0.281 107 K C -0.761 175.598 176.600 -0.403 0.000 1.054 107 K CA -0.547 55.258 56.287 -0.803 0.000 0.903 107 K CB 0.768 32.545 32.500 -1.205 0.000 1.077 107 K HN 0.517 nan 8.250 nan 0.000 0.474 108 L N 4.047 125.048 121.223 -0.370 0.000 2.439 108 L HA 0.019 4.359 4.340 -0.000 0.000 0.269 108 L C 1.201 177.960 176.870 -0.184 0.000 1.179 108 L CA -0.499 54.229 54.840 -0.186 0.000 0.828 108 L CB 0.561 42.546 42.059 -0.124 0.000 1.106 108 L HN 0.763 nan 8.230 nan 0.000 0.467 109 D N 0.904 121.241 120.400 -0.106 0.000 2.088 109 D HA -0.153 4.487 4.640 -0.000 0.000 0.191 109 D C 0.694 176.940 176.300 -0.090 0.000 0.992 109 D CA 1.457 55.403 54.000 -0.091 0.000 0.831 109 D CB 0.207 40.975 40.800 -0.053 0.000 0.973 109 D HN 0.599 nan 8.370 nan 0.000 0.447 110 E N 0.764 120.924 120.200 -0.066 0.000 2.145 110 E HA 0.237 4.587 4.350 -0.000 0.000 0.270 110 E C -0.686 175.885 176.600 -0.047 0.000 0.906 110 E CA -0.359 56.011 56.400 -0.051 0.000 0.761 110 E CB 1.292 30.972 29.700 -0.032 0.000 1.116 110 E HN -0.093 nan 8.360 nan 0.000 0.408 111 S N 3.470 119.145 115.700 -0.043 0.000 2.558 111 S HA 0.027 4.497 4.470 -0.000 0.000 0.293 111 S C 0.346 174.945 174.600 -0.001 0.000 1.292 111 S CA -0.294 57.898 58.200 -0.014 0.000 1.063 111 S CB 0.078 63.285 63.200 0.011 0.000 0.831 111 S HN 0.444 nan 8.310 nan 0.000 0.499 112 V N 3.163 123.084 119.914 0.012 0.000 2.997 112 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 112 V C 0.226 176.324 176.094 0.007 0.000 1.066 112 V CA -0.860 61.446 62.300 0.010 0.000 1.039 112 V CB 1.423 33.258 31.823 0.019 0.000 1.081 112 V HN 0.814 nan 8.190 nan 0.000 0.467 113 S N 1.404 117.105 115.700 0.002 0.000 2.422 113 S HA 0.322 4.792 4.470 -0.000 0.000 0.308 113 S C -0.147 174.452 174.600 -0.002 0.000 1.097 113 S CA -0.469 57.729 58.200 -0.003 0.000 1.099 113 S CB 0.332 63.528 63.200 -0.007 0.000 0.976 113 S HN 0.854 nan 8.310 nan 0.000 0.471 114 E N 2.811 123.009 120.200 -0.002 0.000 2.562 114 E HA -0.009 4.341 4.350 -0.000 0.000 0.241 114 E C 0.730 177.327 176.600 -0.005 0.000 1.136 114 E CA -0.046 56.356 56.400 0.003 0.000 0.952 114 E CB 0.108 29.810 29.700 0.002 0.000 0.975 114 E HN 0.611 nan 8.360 nan 0.000 0.494 115 S N 2.243 117.938 115.700 -0.009 0.000 2.590 115 S HA 0.098 4.568 4.470 -0.000 0.000 0.282 115 S C 0.992 175.573 174.600 -0.032 0.000 1.136 115 S CA -0.575 57.612 58.200 -0.022 0.000 1.030 115 S CB 1.202 64.385 63.200 -0.028 0.000 1.195 115 S HN 0.457 nan 8.310 nan 0.000 0.506 116 D N 0.445 120.814 120.400 -0.052 0.000 2.123 116 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 116 D C 1.693 177.943 176.300 -0.084 0.000 0.976 116 D CA 1.967 55.927 54.000 -0.068 0.000 0.831 116 D CB -0.297 40.450 40.800 -0.087 0.000 0.974 116 D HN 0.771 nan 8.370 nan 0.000 0.469 117 T N -1.953 112.541 114.554 -0.101 0.000 3.105 117 T HA 0.321 4.671 4.350 -0.000 0.000 0.253 117 T C 0.883 175.577 174.700 -0.010 0.000 1.047 117 T CA -0.273 61.779 62.100 -0.079 0.000 0.944 117 T CB 0.213 68.960 68.868 -0.202 0.000 1.016 117 T HN 0.004 nan 8.240 nan 0.000 0.544 118 I N 1.512 122.070 120.570 -0.019 0.000 2.583 118 I HA 0.472 4.642 4.170 -0.000 0.000 0.276 118 I C -0.467 175.659 176.117 0.015 0.000 1.089 118 I CA -0.746 60.555 61.300 0.003 0.000 1.103 118 I CB 1.512 39.523 38.000 0.019 0.000 1.209 118 I HN 0.064 nan 8.210 nan 0.000 0.484 119 R N 3.412 123.928 120.500 0.025 0.000 2.807 119 R HA 0.661 5.001 4.340 -0.000 0.000 0.276 119 R C -0.280 176.125 176.300 0.174 0.000 0.979 119 R CA -0.399 55.748 56.100 0.078 0.000 0.928 119 R CB 2.257 32.601 30.300 0.074 0.000 1.191 119 R HN 0.619 nan 8.270 nan 0.000 0.471 120 S N 2.985 118.782 115.700 0.163 0.000 2.652 120 S HA 0.484 4.954 4.470 -0.000 0.000 0.270 120 S C 0.023 174.755 174.600 0.220 0.000 1.243 120 S CA -0.777 57.545 58.200 0.203 0.000 0.999 120 S CB 1.032 64.309 63.200 0.128 0.000 0.973 120 S HN 0.586 nan 8.310 nan 0.000 0.544 121 I N 1.071 121.733 120.570 0.154 0.000 2.846 121 I HA 0.574 4.744 4.170 -0.000 0.000 0.307 121 I C -0.492 175.566 176.117 -0.099 0.000 1.053 121 I CA -0.649 60.613 61.300 -0.062 0.000 1.050 121 I CB 2.260 39.978 38.000 -0.471 0.000 1.239 121 I HN 0.965 nan 8.210 nan 0.000 0.439 122 S N 5.892 121.490 115.700 -0.170 0.000 2.608 122 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 122 S C -0.426 174.164 174.600 -0.016 0.000 1.146 122 S CA -0.784 57.371 58.200 -0.076 0.000 1.043 122 S CB 1.486 64.643 63.200 -0.071 0.000 1.037 122 S HN 0.470 nan 8.310 nan 0.000 0.520 123 I N 1.901 122.511 120.570 0.066 0.000 2.395 123 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 123 I C 0.831 177.047 176.117 0.165 0.000 1.023 123 I CA -0.579 60.778 61.300 0.095 0.000 1.350 123 I CB 0.965 39.015 38.000 0.083 0.000 1.409 123 I HN 0.875 nan 8.210 nan 0.000 0.507 124 A N 5.342 128.245 122.820 0.139 0.000 2.540 124 A HA 0.303 4.622 4.320 -0.000 0.000 0.239 124 A C 0.552 178.100 177.584 -0.061 0.000 1.061 124 A CA -0.008 52.020 52.037 -0.014 0.000 0.758 124 A CB 0.015 18.949 19.000 -0.109 0.000 0.991 124 A HN 0.818 nan 8.150 nan 0.000 0.502 128 c N 1.258 119.749 118.600 -0.181 0.000 2.345 128 c HA 0.591 5.160 4.570 -0.000 0.000 0.369 128 c C -2.044 171.885 174.090 -0.268 0.000 1.273 128 c CA -0.904 55.293 56.329 -0.219 0.000 2.310 128 c CB 0.042 42.446 42.510 -0.177 0.000 2.219 128 c HN 0.584 nan 8.230 nan 0.000 0.587 129 P HA 0.202 nan 4.420 nan 0.000 0.268 129 P C -0.141 177.027 177.300 -0.219 0.000 1.205 129 P CA 0.420 63.277 63.100 -0.406 0.000 0.771 129 P CB 0.420 31.667 31.700 -0.756 0.000 0.858 133 G N 1.232 110.034 108.800 0.002 0.000 2.299 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.237 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.237 133 G C 0.488 175.386 174.900 -0.004 0.000 1.027 133 G CA 0.449 45.549 45.100 0.000 0.000 0.619 133 G HN 1.337 nan 8.290 nan 0.000 0.513 134 N N 1.310 120.001 118.700 -0.015 0.000 2.412 134 N HA 0.299 5.039 4.740 -0.000 0.000 0.254 134 N C 0.090 175.592 175.510 -0.013 0.000 1.232 134 N CA 1.203 54.239 53.050 -0.022 0.000 0.880 134 N CB 0.948 39.409 38.487 -0.043 0.000 1.076 134 N HN 0.432 nan 8.380 nan 0.000 0.458 135 S N 2.381 118.075 115.700 -0.010 0.000 2.489 135 S HA 0.604 5.073 4.470 -0.000 0.000 0.291 135 S C -0.218 174.376 174.600 -0.009 0.000 1.151 135 S CA -0.534 57.663 58.200 -0.005 0.000 1.082 135 S CB 0.314 63.515 63.200 0.001 0.000 1.019 135 S HN 0.590 nan 8.310 nan 0.000 0.492 136 c N 3.083 121.675 118.600 -0.013 0.000 3.301 136 c HA 0.820 5.390 4.570 -0.000 0.000 0.367 136 c C -0.722 173.361 174.090 -0.013 0.000 1.980 136 c CA -0.896 55.422 56.329 -0.019 0.000 1.349 136 c CB 0.788 43.273 42.510 -0.042 0.000 2.412 136 c HN 0.923 nan 8.230 nan 0.000 0.451 137 L N 0.971 122.187 121.223 -0.012 0.000 2.409 137 L HA 0.945 5.284 4.340 -0.000 0.000 0.262 137 L C -1.025 175.849 176.870 0.007 0.000 0.992 137 L CA -0.229 54.617 54.840 0.009 0.000 0.817 137 L CB 1.880 43.963 42.059 0.040 0.000 1.350 137 L HN 0.734 nan 8.230 nan 0.000 0.411 138 V N 2.553 122.480 119.914 0.021 0.000 2.925 138 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 138 V C -1.159 174.955 176.094 0.034 0.000 1.104 138 V CA 0.544 62.871 62.300 0.045 0.000 0.954 138 V CB 2.359 34.228 31.823 0.077 0.000 1.022 138 V HN 1.111 nan 8.190 nan 0.000 0.427 139 S N 3.352 119.066 115.700 0.024 0.000 2.564 139 S HA 1.060 5.530 4.470 -0.000 0.000 0.274 139 S C -0.239 174.287 174.600 -0.124 0.000 1.124 139 S CA -0.184 57.972 58.200 -0.073 0.000 0.869 139 S CB 1.644 64.781 63.200 -0.105 0.000 1.105 139 S HN 2.364 nan 8.310 nan 0.000 0.472 140 G N -0.190 108.451 108.800 -0.265 0.000 2.328 140 G HA2 0.402 4.362 3.960 -0.000 0.000 0.295 140 G HA3 0.402 4.362 3.960 -0.000 0.000 0.295 140 G C -1.301 173.426 174.900 -0.289 0.000 1.413 140 G CA -0.803 44.144 45.100 -0.254 0.000 0.817 140 G HN 0.650 nan 8.290 nan 0.000 0.546 141 W N 1.155 122.440 121.300 -0.025 0.000 3.223 141 W HA 0.371 5.031 4.660 -0.000 0.000 0.389 141 W C 1.131 177.642 176.519 -0.013 0.000 1.118 141 W CA -0.131 57.193 57.345 -0.036 0.000 1.902 141 W CB 0.808 30.235 29.460 -0.054 0.000 1.094 141 W HN 0.802 nan 8.180 nan 0.000 0.666 142 G N 0.954 109.852 108.800 0.162 0.000 2.683 142 G HA2 0.269 4.228 3.960 -0.000 0.000 0.260 142 G HA3 0.269 4.228 3.960 -0.000 0.000 0.260 142 G C -0.265 174.691 174.900 0.094 0.000 1.238 142 G CA -0.609 44.565 45.100 0.123 0.000 0.934 142 G HN -0.112 nan 8.290 nan 0.000 0.534 143 L N -0.654 120.618 121.223 0.081 0.000 2.529 143 L HA 0.072 4.412 4.340 -0.000 0.000 0.287 143 L C 0.839 177.740 176.870 0.050 0.000 1.241 143 L CA 0.684 55.562 54.840 0.064 0.000 0.857 143 L CB 0.158 42.253 42.059 0.059 0.000 1.113 143 L HN 0.262 nan 8.230 nan 0.000 0.504 144 L N 1.747 122.995 121.223 0.042 0.000 2.416 144 L HA 0.432 4.772 4.340 -0.000 0.000 0.263 144 L C 1.526 178.414 176.870 0.030 0.000 1.065 144 L CA -0.473 54.387 54.840 0.032 0.000 0.798 144 L CB 0.703 42.779 42.059 0.028 0.000 1.267 144 L HN 0.772 nan 8.230 nan 0.000 0.467 145 A N 0.847 123.682 122.820 0.026 0.000 2.032 145 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 145 A C 1.478 179.077 177.584 0.024 0.000 1.165 145 A CA 2.238 54.290 52.037 0.024 0.000 0.645 145 A CB -1.047 17.965 19.000 0.021 0.000 0.807 145 A HN 0.933 nan 8.150 nan 0.000 0.453 146 N N -0.891 117.823 118.700 0.024 0.000 2.383 146 N HA 0.372 5.112 4.740 -0.000 0.000 0.192 146 N C 0.874 176.400 175.510 0.025 0.000 1.141 146 N CA 0.820 53.883 53.050 0.023 0.000 0.851 146 N CB -0.460 38.040 38.487 0.021 0.000 0.976 146 N HN 0.846 nan 8.380 nan 0.000 0.465 151 M N 3.964 123.593 119.600 0.050 0.000 2.211 151 M HA 0.342 4.822 4.480 -0.000 0.000 0.356 151 M C -1.743 174.597 176.300 0.066 0.000 1.216 151 M CA -1.973 53.366 55.300 0.066 0.000 1.134 151 M CB 0.430 33.070 32.600 0.066 0.000 1.564 151 M HN 0.274 nan 8.290 nan 0.000 0.463 152 P HA 0.260 nan 4.420 nan 0.000 0.276 152 P C 0.296 177.656 177.300 0.100 0.000 1.252 152 P CA -0.138 63.007 63.100 0.074 0.000 0.802 152 P CB 0.462 32.195 31.700 0.055 0.000 1.035 153 T N -2.508 112.087 114.554 0.068 0.000 3.044 153 T HA 0.165 4.515 4.350 -0.000 0.000 0.255 153 T C 1.023 175.772 174.700 0.082 0.000 1.073 153 T CA 0.366 62.505 62.100 0.065 0.000 1.125 153 T CB -0.498 68.394 68.868 0.039 0.000 0.908 153 T HN 0.410 nan 8.240 nan 0.000 0.480 154 V N -1.108 118.819 119.914 0.022 0.000 3.126 154 V HA 0.764 4.884 4.120 -0.000 0.000 0.314 154 V C -0.301 175.621 176.094 -0.286 0.000 1.138 154 V CA -1.963 60.242 62.300 -0.158 0.000 1.034 154 V CB 1.406 32.973 31.823 -0.427 0.000 1.075 154 V HN 0.167 nan 8.190 nan 0.000 0.442 155 L N 2.538 123.373 121.223 -0.647 0.000 2.499 155 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 155 L C 0.196 176.739 176.870 -0.544 0.000 1.195 155 L CA 0.894 55.113 54.840 -1.035 0.000 0.882 155 L CB -0.028 41.422 42.059 -1.014 0.000 1.133 155 L HN 0.810 nan 8.230 nan 0.000 0.483 156 Q N 4.039 123.564 119.800 -0.458 0.000 2.222 156 Q HA 0.372 4.712 4.340 -0.000 0.000 0.252 156 Q C -0.970 174.925 176.000 -0.176 0.000 0.926 156 Q CA -0.238 55.430 55.803 -0.224 0.000 0.899 156 Q CB 1.726 30.379 28.738 -0.143 0.000 1.250 156 Q HN 0.721 nan 8.270 nan 0.000 0.441 157 c N 1.656 120.199 118.600 -0.094 0.000 2.408 157 c HA 0.819 5.389 4.570 -0.000 0.000 0.321 157 c C -0.157 173.923 174.090 -0.017 0.000 1.245 157 c CA -0.603 55.698 56.329 -0.047 0.000 1.523 157 c CB 1.322 43.814 42.510 -0.031 0.000 2.178 157 c HN 0.625 nan 8.230 nan 0.000 0.488 158 V N 4.325 124.239 119.914 -0.001 0.000 3.178 158 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 158 V C -1.410 174.694 176.094 0.016 0.000 1.262 158 V CA -0.485 61.821 62.300 0.010 0.000 1.030 158 V CB 2.750 34.583 31.823 0.017 0.000 1.074 158 V HN 0.962 nan 8.190 nan 0.000 0.438 159 N N 1.577 120.287 118.700 0.017 0.000 2.362 159 N HA 0.810 5.550 4.740 -0.000 0.000 0.298 159 N C -1.123 174.398 175.510 0.017 0.000 1.048 159 N CA -0.330 52.728 53.050 0.014 0.000 0.858 159 N CB 2.083 40.578 38.487 0.013 0.000 1.218 159 N HN 0.735 nan 8.380 nan 0.000 0.488 160 V N -1.493 118.427 119.914 0.010 0.000 3.049 160 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 160 V C -0.492 175.608 176.094 0.011 0.000 1.148 160 V CA -0.841 61.471 62.300 0.020 0.000 0.990 160 V CB 1.844 33.689 31.823 0.036 0.000 1.039 160 V HN 0.543 nan 8.190 nan 0.000 0.430 161 S N 1.330 117.045 115.700 0.025 0.000 2.593 161 S HA 0.711 5.181 4.470 -0.000 0.000 0.297 161 S C -0.123 174.505 174.600 0.046 0.000 1.112 161 S CA -0.650 57.564 58.200 0.024 0.000 1.043 161 S CB 1.787 64.999 63.200 0.020 0.000 1.054 161 S HN 0.852 nan 8.310 nan 0.000 0.516 162 V N 2.665 122.607 119.914 0.047 0.000 2.673 162 V HA 0.112 4.232 4.120 -0.000 0.000 0.303 162 V C 0.180 176.323 176.094 0.082 0.000 1.046 162 V CA -0.081 62.274 62.300 0.093 0.000 1.126 162 V CB 0.567 32.419 31.823 0.049 0.000 0.934 162 V HN 0.638 nan 8.190 nan 0.000 0.487 163 V N 4.508 124.490 119.914 0.113 0.000 2.612 163 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 163 V C 0.510 176.645 176.094 0.069 0.000 1.046 163 V CA -0.497 61.852 62.300 0.081 0.000 0.946 163 V CB 2.066 33.943 31.823 0.091 0.000 1.003 163 V HN 1.067 nan 8.190 nan 0.000 0.459 164 S N 1.728 117.448 115.700 0.034 0.000 2.579 164 S HA 0.080 4.549 4.470 -0.000 0.000 0.275 164 S C 1.025 175.623 174.600 -0.003 0.000 1.345 164 S CA 0.169 58.377 58.200 0.012 0.000 1.031 164 S CB 0.704 63.902 63.200 -0.004 0.000 0.892 164 S HN 0.863 nan 8.310 nan 0.000 0.529 165 E N 0.882 121.071 120.200 -0.018 0.000 2.085 165 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 165 E C 1.907 178.416 176.600 -0.153 0.000 0.994 165 E CA 1.549 57.904 56.400 -0.075 0.000 0.801 165 E CB -0.183 29.490 29.700 -0.046 0.000 0.743 165 E HN 0.906 nan 8.360 nan 0.000 0.453 166 E N -0.068 120.077 120.200 -0.093 0.000 2.012 166 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 166 E C 2.133 178.681 176.600 -0.087 0.000 1.007 166 E CA 1.771 58.117 56.400 -0.091 0.000 0.816 166 E CB -0.052 29.618 29.700 -0.050 0.000 0.762 166 E HN 0.166 nan 8.360 nan 0.000 0.451 167 V N 0.981 120.866 119.914 -0.048 0.000 2.380 167 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 167 V C 2.625 178.706 176.094 -0.023 0.000 1.063 167 V CA 1.750 64.035 62.300 -0.026 0.000 1.055 167 V CB -0.610 31.213 31.823 -0.000 0.000 0.657 167 V HN 0.621 nan 8.190 nan 0.000 0.455 168 c N 0.794 119.362 118.600 -0.054 0.000 2.442 168 c HA -0.148 4.422 4.570 -0.000 0.000 0.279 168 c C 3.392 177.397 174.090 -0.143 0.000 1.237 168 c CA 1.625 57.932 56.329 -0.036 0.000 1.722 168 c CB -1.001 41.473 42.510 -0.060 0.000 2.056 168 c HN 0.766 nan 8.230 nan 0.000 0.469 169 S N 0.414 115.805 115.700 -0.514 0.000 2.419 169 S HA -0.177 4.292 4.470 -0.000 0.000 0.233 169 S C 1.714 176.262 174.600 -0.087 0.000 1.016 169 S CA 1.582 59.443 58.200 -0.566 0.000 0.974 169 S CB -0.550 62.197 63.200 -0.754 0.000 0.786 169 S HN 0.762 nan 8.310 nan 0.000 0.492 170 K N 0.910 121.270 120.400 -0.066 0.000 2.076 170 K HA 0.244 4.564 4.320 -0.000 0.000 0.204 170 K C 2.085 178.688 176.600 0.005 0.000 1.051 170 K CA 0.887 57.165 56.287 -0.015 0.000 0.949 170 K CB -0.402 32.082 32.500 -0.026 0.000 0.726 170 K HN 0.278 nan 8.250 nan 0.000 0.443 171 L N -0.064 121.160 121.223 0.003 0.000 2.265 171 L HA -0.174 4.166 4.340 -0.000 0.000 0.215 171 L C 1.070 177.856 176.870 -0.140 0.000 1.117 171 L CA 1.289 56.089 54.840 -0.067 0.000 0.782 171 L CB 0.056 42.078 42.059 -0.062 0.000 0.914 171 L HN 0.252 nan 8.230 nan 0.000 0.441 172 Y N -2.169 118.176 120.300 0.075 0.000 2.588 172 Y HA 0.145 4.695 4.550 -0.000 0.000 0.247 172 Y C 0.632 176.631 175.900 0.166 0.000 1.157 172 Y CA -1.117 57.071 58.100 0.147 0.000 1.215 172 Y CB 0.367 38.963 38.460 0.226 0.000 1.245 172 Y HN -0.006 nan 8.280 nan 0.000 0.534 173 D N 2.545 123.085 120.400 0.234 0.000 2.506 173 D HA -0.039 4.601 4.640 -0.000 0.000 0.234 173 D C -1.645 174.737 176.300 0.136 0.000 1.143 173 D CA -0.432 53.678 54.000 0.184 0.000 0.871 173 D CB 1.380 42.241 40.800 0.103 0.000 1.190 173 D HN 0.146 nan 8.370 nan 0.000 0.459 174 P HA 0.137 nan 4.420 nan 0.000 0.266 174 P C 1.366 178.750 177.300 0.141 0.000 1.381 174 P CA -0.043 63.131 63.100 0.125 0.000 0.940 174 P CB 0.355 32.098 31.700 0.072 0.000 1.435 175 L N -1.159 120.170 121.223 0.176 0.000 2.395 175 L HA 0.022 4.361 4.340 -0.000 0.000 0.218 175 L C 1.263 178.265 176.870 0.221 0.000 1.130 175 L CA 0.136 55.070 54.840 0.157 0.000 0.826 175 L CB -0.547 41.611 42.059 0.166 0.000 0.941 175 L HN 0.029 nan 8.230 nan 0.000 0.451 176 Y N 0.651 121.076 120.300 0.208 0.000 2.511 176 Y HA 0.146 4.696 4.550 -0.000 0.000 0.332 176 Y C 0.031 176.058 175.900 0.212 0.000 1.177 176 Y CA -0.226 57.995 58.100 0.200 0.000 1.422 176 Y CB 0.311 38.879 38.460 0.181 0.000 1.271 176 Y HN 0.042 nan 8.280 nan 0.000 0.550 177 H N 5.708 124.191 119.070 -0.978 0.000 2.928 177 H HA 0.389 4.945 4.556 -0.000 0.000 0.371 177 H C -2.450 172.367 175.328 -0.852 0.000 1.186 177 H CA -2.538 53.108 56.048 -0.671 0.000 1.134 177 H CB 2.531 32.134 29.762 -0.265 0.000 1.824 177 H HN 0.367 nan 8.280 nan 0.000 0.554 178 P HA -0.070 nan 4.420 nan 0.000 0.231 178 P C 0.206 177.273 177.300 -0.389 0.000 1.158 178 P CA 1.472 64.220 63.100 -0.586 0.000 0.763 178 P CB 0.205 31.588 31.700 -0.528 0.000 0.805 179 S N -1.812 113.713 115.700 -0.292 0.000 2.679 179 S HA 0.289 4.759 4.470 -0.000 0.000 0.233 179 S C 0.543 175.246 174.600 0.173 0.000 0.951 179 S CA -0.345 57.918 58.200 0.105 0.000 0.973 179 S CB -1.047 62.446 63.200 0.488 0.000 0.778 179 S HN 0.071 nan 8.310 nan 0.000 0.477 180 M N -0.358 119.262 119.600 0.033 0.000 2.622 180 M HA 0.851 5.330 4.480 -0.000 0.000 0.276 180 M C -1.550 174.876 176.300 0.209 0.000 1.265 180 M CA -1.237 54.105 55.300 0.071 0.000 0.850 180 M CB 1.623 34.191 32.600 -0.054 0.000 1.720 180 M HN 0.133 nan 8.290 nan 0.000 0.465 181 F N -1.319 118.686 119.950 0.093 0.000 2.678 181 F HA 0.818 5.345 4.527 -0.000 0.000 0.308 181 F C -1.745 174.124 175.800 0.116 0.000 1.118 181 F CA -1.097 56.988 58.000 0.142 0.000 0.959 181 F CB 0.849 39.913 39.000 0.107 0.000 1.305 181 F HN 0.766 nan 8.300 nan 0.000 0.443 182 c N 2.487 121.129 118.600 0.070 0.000 2.398 182 c HA 0.971 5.541 4.570 -0.000 0.000 0.364 182 c C 0.270 174.451 174.090 0.151 0.000 1.219 182 c CA 0.144 56.494 56.329 0.035 0.000 2.312 182 c CB 0.447 43.012 42.510 0.092 0.000 2.428 182 c HN 1.115 nan 8.230 nan 0.000 0.564 183 A N 1.898 124.821 122.820 0.173 0.000 2.566 183 A HA 0.851 5.171 4.320 -0.000 0.000 0.297 183 A C -0.063 177.614 177.584 0.155 0.000 1.059 183 A CA 0.481 52.610 52.037 0.154 0.000 0.691 183 A CB 0.758 19.773 19.000 0.025 0.000 1.282 183 A HN 2.477 nan 8.150 nan 0.000 0.401 184 G N 0.779 109.639 108.800 0.100 0.000 2.488 184 G HA2 0.487 4.447 3.960 -0.000 0.000 0.237 184 G HA3 0.487 4.447 3.960 -0.000 0.000 0.237 184 G C 1.360 176.307 174.900 0.079 0.000 1.209 184 G CA 1.237 46.389 45.100 0.088 0.000 0.929 184 G HN 2.997 nan 8.290 nan 0.000 0.578 185 G N -0.373 108.471 108.800 0.073 0.000 2.370 185 G HA2 0.292 4.252 3.960 -0.000 0.000 0.268 185 G HA3 0.292 4.252 3.960 -0.000 0.000 0.268 185 G C 0.860 175.786 174.900 0.044 0.000 1.122 185 G CA 1.347 46.483 45.100 0.062 0.000 0.963 185 G HN 2.894 nan 8.290 nan 0.000 0.500 186 D N -1.572 118.840 120.400 0.019 0.000 3.015 186 D HA -0.366 4.274 4.640 -0.000 0.000 0.211 186 D C 0.910 177.223 176.300 0.021 0.000 1.178 186 D CA 2.188 56.199 54.000 0.019 0.000 0.905 186 D CB -1.479 39.332 40.800 0.019 0.000 1.057 186 D HN 1.579 nan 8.370 nan 0.000 0.375 187 Q N -1.406 118.409 119.800 0.024 0.000 2.457 187 Q HA -0.256 4.084 4.340 -0.000 0.000 0.283 187 Q C -0.767 175.252 176.000 0.031 0.000 1.234 187 Q CA 1.470 57.289 55.803 0.027 0.000 0.877 187 Q CB -1.080 27.672 28.738 0.023 0.000 1.250 187 Q HN 0.595 nan 8.270 nan 0.000 0.481 188 K N 0.966 121.387 120.400 0.035 0.000 2.227 188 K HA 0.464 4.784 4.320 -0.000 0.000 0.280 188 K C -0.380 176.252 176.600 0.053 0.000 1.041 188 K CA -0.401 55.909 56.287 0.038 0.000 0.905 188 K CB 1.291 33.811 32.500 0.034 0.000 1.068 188 K HN 0.123 nan 8.250 nan 0.000 0.470 189 D N 0.324 120.758 120.400 0.057 0.000 2.725 189 D HA 0.161 4.801 4.640 -0.000 0.000 0.292 189 D C -0.973 175.373 176.300 0.076 0.000 1.288 189 D CA -0.417 53.630 54.000 0.078 0.000 0.784 189 D CB 1.143 41.981 40.800 0.064 0.000 1.308 189 D HN 0.338 nan 8.370 nan 0.000 0.429 190 S N -0.417 115.335 115.700 0.087 0.000 2.686 190 S HA 0.748 5.218 4.470 -0.000 0.000 0.270 190 S C -0.336 174.288 174.600 0.039 0.000 1.194 190 S CA -0.611 57.629 58.200 0.066 0.000 0.990 190 S CB 1.325 64.562 63.200 0.062 0.000 1.029 190 S HN 0.702 nan 8.310 nan 0.000 0.560 191 C N 0.280 119.607 119.300 0.044 0.000 3.312 191 C HA 0.426 4.886 4.460 -0.000 0.000 0.332 191 C C -1.382 173.650 174.990 0.070 0.000 1.340 191 C CA -1.026 58.023 59.018 0.050 0.000 1.265 191 C CB 0.456 28.226 27.740 0.050 0.000 1.563 191 C HN 1.009 nan 8.230 nan 0.000 0.471 192 N N 1.340 120.086 118.700 0.077 0.000 2.036 192 N HA 0.331 5.071 4.740 -0.000 0.000 0.288 192 N C 1.000 176.576 175.510 0.110 0.000 1.293 192 N CA 2.328 55.438 53.050 0.099 0.000 0.808 192 N CB 0.114 38.654 38.487 0.089 0.000 1.040 192 N HN 1.480 nan 8.380 nan 0.000 0.489 193 G N 1.197 110.079 108.800 0.136 0.000 2.179 193 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.220 193 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.220 193 G C 0.278 175.258 174.900 0.133 0.000 0.990 193 G CA 0.106 45.289 45.100 0.139 0.000 0.646 193 G HN 0.601 nan 8.290 nan 0.000 0.517 194 D N 0.762 121.233 120.400 0.118 0.000 2.398 194 D HA 0.251 4.891 4.640 -0.000 0.000 0.210 194 D C 1.116 177.473 176.300 0.095 0.000 1.094 194 D CA 0.359 54.420 54.000 0.103 0.000 0.839 194 D CB 0.455 41.305 40.800 0.082 0.000 0.963 194 D HN 0.299 nan 8.370 nan 0.000 0.506 195 S N -0.254 115.514 115.700 0.113 0.000 2.558 195 S HA 0.289 4.759 4.470 -0.000 0.000 0.291 195 S C 1.594 176.203 174.600 0.014 0.000 1.306 195 S CA 0.919 59.180 58.200 0.102 0.000 1.056 195 S CB 0.854 64.175 63.200 0.202 0.000 0.836 195 S HN 0.488 nan 8.310 nan 0.000 0.504 196 G N 2.156 110.954 108.800 -0.004 0.000 2.212 196 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.266 196 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.266 196 G C 0.479 175.411 174.900 0.053 0.000 0.978 196 G CA 0.063 45.157 45.100 -0.011 0.000 0.632 196 G HN 1.150 nan 8.290 nan 0.000 0.537 197 G N 0.781 109.632 108.800 0.084 0.000 2.664 197 G HA2 0.507 4.467 3.960 -0.000 0.000 0.242 197 G HA3 0.507 4.467 3.960 -0.000 0.000 0.242 197 G C -1.687 173.298 174.900 0.142 0.000 1.225 197 G CA 0.025 45.193 45.100 0.113 0.000 0.849 197 G HN 0.397 nan 8.290 nan 0.000 0.581 198 P HA 0.328 nan 4.420 nan 0.000 0.286 198 P C -1.093 176.267 177.300 0.101 0.000 1.261 198 P CA -0.609 62.566 63.100 0.125 0.000 0.821 198 P CB 2.026 33.817 31.700 0.152 0.000 1.013 199 L N 4.066 125.319 121.223 0.050 0.000 2.377 199 L HA 0.390 4.729 4.340 -0.000 0.000 0.270 199 L C -0.835 176.011 176.870 -0.039 0.000 0.991 199 L CA -0.704 54.113 54.840 -0.039 0.000 0.851 199 L CB 0.548 42.496 42.059 -0.185 0.000 1.218 199 L HN 0.148 nan 8.230 nan 0.000 0.420 200 I N 3.774 124.318 120.570 -0.044 0.000 2.385 200 I HA 0.372 4.542 4.170 -0.000 0.000 0.294 200 I C -0.360 175.734 176.117 -0.038 0.000 0.988 200 I CA -0.434 60.823 61.300 -0.072 0.000 1.265 200 I CB 1.011 38.957 38.000 -0.090 0.000 1.388 200 I HN 0.557 nan 8.210 nan 0.000 0.480 201 c N 4.316 122.901 118.600 -0.025 0.000 2.397 201 c HA 0.348 4.918 4.570 -0.000 0.000 0.325 201 c C 0.589 174.707 174.090 0.047 0.000 1.201 201 c CA -0.920 55.402 56.329 -0.012 0.000 1.377 201 c CB -0.102 42.375 42.510 -0.054 0.000 2.038 201 c HN 0.981 nan 8.230 nan 0.000 0.457 202 N N 2.433 121.160 118.700 0.046 0.000 2.725 202 N HA -0.112 4.628 4.740 -0.000 0.000 0.251 202 N C 0.473 176.084 175.510 0.168 0.000 1.031 202 N CA 0.922 54.026 53.050 0.090 0.000 0.720 202 N CB -0.898 37.638 38.487 0.081 0.000 0.930 202 N HN 1.544 nan 8.380 nan 0.000 0.543 209 L N 2.487 123.672 121.223 -0.063 0.000 2.342 209 L HA 0.343 4.683 4.340 -0.000 0.000 0.285 209 L C 0.710 177.584 176.870 0.006 0.000 1.095 209 L CA 0.481 55.261 54.840 -0.101 0.000 0.843 209 L CB 0.957 42.952 42.059 -0.107 0.000 1.201 209 L HN 0.802 nan 8.230 nan 0.000 0.445 210 Q N 3.484 123.286 119.800 0.004 0.000 2.226 210 Q HA 0.407 4.747 4.340 -0.000 0.000 0.199 210 Q C 0.484 176.568 176.000 0.139 0.000 0.945 210 Q CA 0.882 56.684 55.803 -0.003 0.000 0.861 210 Q CB 0.521 29.208 28.738 -0.084 0.000 0.953 210 Q HN 0.830 nan 8.270 nan 0.000 0.490 211 G N -1.211 107.722 108.800 0.222 0.000 2.645 211 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 211 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 211 G C -1.915 173.139 174.900 0.256 0.000 1.415 211 G CA -0.811 44.504 45.100 0.359 0.000 0.785 211 G HN 0.076 nan 8.290 nan 0.000 0.483 212 L N 0.306 121.695 121.223 0.277 0.000 2.365 212 L HA 0.468 4.807 4.340 -0.000 0.000 0.273 212 L C 0.101 177.110 176.870 0.231 0.000 1.000 212 L CA -1.189 53.781 54.840 0.217 0.000 0.819 212 L CB 2.366 44.500 42.059 0.125 0.000 1.284 212 L HN 0.282 nan 8.230 nan 0.000 0.418 213 V N 2.132 122.163 119.914 0.196 0.000 2.452 213 V HA -0.068 4.052 4.120 -0.000 0.000 0.286 213 V C 0.889 176.961 176.094 -0.037 0.000 0.995 213 V CA 0.829 63.111 62.300 -0.031 0.000 1.116 213 V CB 0.628 32.479 31.823 0.047 0.000 0.954 213 V HN 0.979 nan 8.190 nan 0.000 0.473 214 S N 4.676 120.282 115.700 -0.157 0.000 2.738 214 S HA 0.456 4.926 4.470 -0.000 0.000 0.216 214 S C 0.124 174.829 174.600 0.176 0.000 0.968 214 S CA 0.429 58.686 58.200 0.096 0.000 0.879 214 S CB 0.340 63.565 63.200 0.043 0.000 0.837 214 S HN 0.752 nan 8.310 nan 0.000 0.622 215 F N -1.533 118.310 119.950 -0.178 0.000 2.985 215 F HA 0.796 5.323 4.527 -0.000 0.000 0.322 215 F C -0.434 175.266 175.800 -0.168 0.000 1.187 215 F CA -0.306 57.605 58.000 -0.148 0.000 0.910 215 F CB 0.971 39.891 39.000 -0.134 0.000 1.411 215 F HN 0.426 nan 8.300 nan 0.000 0.492 216 G N 0.761 109.692 108.800 0.219 0.000 2.387 216 G HA2 0.395 4.355 3.960 -0.000 0.000 0.294 216 G HA3 0.395 4.355 3.960 -0.000 0.000 0.294 216 G C -2.199 172.871 174.900 0.283 0.000 1.509 216 G CA -1.326 43.876 45.100 0.169 0.000 0.806 216 G HN 0.764 nan 8.290 nan 0.000 0.546 217 K N -0.482 120.088 120.400 0.282 0.000 2.336 217 K HA 0.552 4.872 4.320 -0.000 0.000 0.262 217 K C 0.347 177.007 176.600 0.099 0.000 0.992 217 K CA 0.519 56.903 56.287 0.162 0.000 0.927 217 K CB 0.988 33.539 32.500 0.085 0.000 0.956 217 K HN 0.815 nan 8.250 nan 0.000 0.495 218 A N 2.360 125.221 122.820 0.069 0.000 2.374 218 A HA 0.514 4.834 4.320 -0.000 0.000 0.317 218 A C -2.036 175.569 177.584 0.035 0.000 1.094 218 A CA -1.403 50.664 52.037 0.051 0.000 0.765 218 A CB 0.664 19.692 19.000 0.047 0.000 1.268 218 A HN 0.624 nan 8.150 nan 0.000 0.438 219 P HA 0.121 nan 4.420 nan 0.000 0.323 219 P C 1.068 178.392 177.300 0.039 0.000 1.435 219 P CA 0.883 64.003 63.100 0.034 0.000 0.853 219 P CB -0.338 31.378 31.700 0.027 0.000 2.066 220 G N -0.324 108.499 108.800 0.039 0.000 2.468 220 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.311 220 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.311 220 G C 0.204 175.123 174.900 0.031 0.000 0.942 220 G CA 0.563 45.685 45.100 0.036 0.000 0.893 220 G HN 0.612 nan 8.290 nan 0.000 0.513 221 Q N -0.974 118.845 119.800 0.031 0.000 2.293 221 Q HA 0.459 4.799 4.340 -0.000 0.000 0.251 221 Q C 0.550 176.563 176.000 0.023 0.000 0.930 221 Q CA -0.821 54.996 55.803 0.023 0.000 0.893 221 Q CB 1.958 30.707 28.738 0.019 0.000 1.215 221 Q HN 0.113 nan 8.270 nan 0.000 0.425 222 V N 2.003 121.928 119.914 0.017 0.000 2.585 222 V HA 0.120 4.240 4.120 -0.000 0.000 0.296 222 V C 1.297 177.398 176.094 0.012 0.000 1.035 222 V CA 1.659 63.969 62.300 0.016 0.000 1.084 222 V CB 0.450 32.280 31.823 0.012 0.000 0.953 222 V HN 1.146 nan 8.190 nan 0.000 0.483 223 G N 3.920 112.730 108.800 0.016 0.000 2.162 223 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 223 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 223 G C 0.002 174.906 174.900 0.007 0.000 0.976 223 G CA 0.060 45.166 45.100 0.010 0.000 0.655 223 G HN 1.035 nan 8.290 nan 0.000 0.533 224 V N 2.079 122.006 119.914 0.021 0.000 2.327 224 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 224 V C -1.560 174.587 176.094 0.088 0.000 1.019 224 V CA -1.413 60.903 62.300 0.027 0.000 0.814 224 V CB 1.581 33.410 31.823 0.009 0.000 1.040 224 V HN 0.234 nan 8.190 nan 0.000 0.440 225 P HA 0.275 nan 4.420 nan 0.000 0.274 225 P C 0.338 177.721 177.300 0.139 0.000 1.246 225 P CA 0.230 63.414 63.100 0.140 0.000 0.795 225 P CB 1.277 33.065 31.700 0.147 0.000 1.006 226 G N -0.082 108.740 108.800 0.038 0.000 2.476 226 G HA2 0.476 4.436 3.960 -0.000 0.000 0.286 226 G HA3 0.476 4.436 3.960 -0.000 0.000 0.286 226 G C -0.669 173.969 174.900 -0.436 0.000 1.177 226 G CA -0.533 44.459 45.100 -0.179 0.000 0.870 226 G HN 0.341 nan 8.290 nan 0.000 0.528 227 V N 0.637 120.038 119.914 -0.856 0.000 2.532 227 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 227 V C -0.917 174.546 176.094 -1.051 0.000 1.041 227 V CA -0.493 61.187 62.300 -1.033 0.000 0.926 227 V CB 0.970 31.768 31.823 -1.708 0.000 0.992 227 V HN 0.620 nan 8.190 nan 0.000 0.457 228 Y N 0.186 120.069 120.300 -0.694 0.000 2.524 228 Y HA 0.437 4.986 4.550 -0.000 0.000 0.347 228 Y C 0.613 176.290 175.900 -0.371 0.000 1.005 228 Y CA -0.850 56.919 58.100 -0.553 0.000 1.025 228 Y CB 1.969 39.951 38.460 -0.795 0.000 1.275 228 Y HN 0.555 nan 8.280 nan 0.000 0.460 229 T N 1.798 116.389 114.554 0.062 0.000 2.888 229 T HA -0.022 4.328 4.350 -0.000 0.000 0.301 229 T C 0.229 175.175 174.700 0.410 0.000 1.001 229 T CA -0.182 62.031 62.100 0.187 0.000 1.147 229 T CB -0.065 68.886 68.868 0.139 0.000 0.931 229 T HN 0.390 nan 8.240 nan 0.000 0.541 230 N N 3.386 122.375 118.700 0.482 0.000 2.739 230 N HA 0.123 4.863 4.740 -0.000 0.000 0.266 230 N C 1.193 176.916 175.510 0.356 0.000 1.168 230 N CA -0.323 53.027 53.050 0.500 0.000 1.055 230 N CB -0.488 38.212 38.487 0.355 0.000 1.393 230 N HN 0.552 nan 8.380 nan 0.000 0.514 231 L N 0.536 121.972 121.223 0.354 0.000 2.189 231 L HA -0.252 4.088 4.340 -0.000 0.000 0.214 231 L C 2.235 179.211 176.870 0.178 0.000 1.097 231 L CA 0.892 55.932 54.840 0.333 0.000 0.764 231 L CB -0.725 41.474 42.059 0.234 0.000 0.900 231 L HN 0.622 nan 8.230 nan 0.000 0.436 232 c N -1.769 116.850 118.600 0.031 0.000 2.511 232 c HA 0.037 4.607 4.570 -0.000 0.000 0.277 232 c C 2.113 176.139 174.090 -0.107 0.000 1.451 232 c CA -0.331 55.970 56.329 -0.045 0.000 1.735 232 c CB -0.821 41.622 42.510 -0.110 0.000 1.704 232 c HN 0.318 nan 8.230 nan 0.000 0.571 233 K N 0.002 120.285 120.400 -0.195 0.000 2.353 233 K HA 0.227 4.547 4.320 -0.000 0.000 0.195 233 K C 0.120 176.320 176.600 -0.666 0.000 1.031 233 K CA 0.470 56.455 56.287 -0.504 0.000 1.079 233 K CB -0.029 32.005 32.500 -0.777 0.000 0.857 233 K HN 0.627 nan 8.250 nan 0.000 0.535 234 F N 0.843 120.837 119.950 0.074 0.000 2.764 234 F HA 0.073 4.600 4.527 -0.000 0.000 0.310 234 F C 1.802 177.725 175.800 0.206 0.000 1.124 234 F CA -0.223 57.872 58.000 0.159 0.000 1.252 234 F CB -0.111 38.986 39.000 0.160 0.000 1.010 234 F HN -0.112 nan 8.300 nan 0.000 0.518 235 T N -2.137 112.546 114.554 0.216 0.000 2.622 235 T HA -0.303 4.047 4.350 -0.000 0.000 0.266 235 T C 1.853 176.646 174.700 0.155 0.000 1.047 235 T CA 1.890 64.084 62.100 0.157 0.000 1.159 235 T CB -0.464 68.448 68.868 0.073 0.000 0.863 235 T HN 0.434 nan 8.240 nan 0.000 0.422 236 E N -0.126 120.158 120.200 0.141 0.000 2.070 236 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 236 E C 1.943 178.647 176.600 0.174 0.000 1.004 236 E CA 1.553 58.027 56.400 0.123 0.000 0.805 236 E CB -0.433 29.334 29.700 0.111 0.000 0.744 236 E HN 0.740 nan 8.360 nan 0.000 0.451 237 W N 1.141 122.498 121.300 0.095 0.000 2.354 237 W HA -0.144 4.516 4.660 -0.000 0.000 0.315 237 W C 1.926 178.451 176.519 0.009 0.000 1.206 237 W CA 1.916 59.310 57.345 0.082 0.000 1.290 237 W CB -0.342 29.247 29.460 0.215 0.000 1.152 237 W HN 0.064 nan 8.180 nan 0.000 0.489 238 I N 0.491 121.204 120.570 0.239 0.000 2.248 238 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 238 I C 2.240 178.168 176.117 -0.315 0.000 1.107 238 I CA 1.779 63.022 61.300 -0.096 0.000 1.373 238 I CB -0.670 37.389 38.000 0.097 0.000 1.055 238 I HN 0.046 nan 8.210 nan 0.000 0.418 239 E N 1.404 121.505 120.200 -0.164 0.000 2.008 239 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 239 E C 2.091 178.541 176.600 -0.250 0.000 0.986 239 E CA 1.305 57.600 56.400 -0.176 0.000 0.807 239 E CB -0.152 29.506 29.700 -0.069 0.000 0.766 239 E HN 0.190 nan 8.360 nan 0.000 0.450 240 K N -0.726 119.547 120.400 -0.211 0.000 2.228 240 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 240 K C 1.677 178.076 176.600 -0.334 0.000 1.045 240 K CA 1.762 57.924 56.287 -0.210 0.000 0.931 240 K CB -0.108 32.310 32.500 -0.138 0.000 0.727 240 K HN 0.125 nan 8.250 nan 0.000 0.458 241 T N -0.388 113.827 114.554 -0.564 0.000 2.837 241 T HA -0.034 4.316 4.350 -0.000 0.000 0.248 241 T C 1.744 176.016 174.700 -0.713 0.000 1.033 241 T CA 0.953 62.637 62.100 -0.695 0.000 1.150 241 T CB -0.070 68.099 68.868 -1.165 0.000 0.865 241 T HN -0.042 nan 8.240 nan 0.000 0.425 242 V N 1.586 120.922 119.914 -0.964 0.000 2.282 242 V HA -0.201 3.918 4.120 -0.000 0.000 0.249 242 V C 2.460 178.285 176.094 -0.448 0.000 1.057 242 V CA 1.813 63.361 62.300 -1.254 0.000 1.032 242 V CB -0.528 30.628 31.823 -1.111 0.000 0.645 242 V HN 0.345 nan 8.190 nan 0.000 0.447 243 Q N 0.108 119.737 119.800 -0.284 0.000 1.638 243 Q HA 0.229 4.569 4.340 -0.000 0.000 0.436 243 Q C 1.271 177.248 176.000 -0.038 0.000 0.941 243 Q CA 1.284 57.031 55.803 -0.092 0.000 0.899 243 Q CB -0.840 27.853 28.738 -0.076 0.000 0.930 243 Q HN 0.585 nan 8.270 nan 0.000 0.401 244 A N 0.000 122.785 122.820 -0.058 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 244 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486