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 2zhe_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.150 176.117 0.054 0.000 1.063 16 I CA 0.000 61.335 61.300 0.058 0.000 1.566 16 I CB 0.000 38.019 38.000 0.032 0.000 1.214 17 V N 5.664 125.615 119.914 0.061 0.000 2.513 17 V HA 0.679 4.765 4.120 -0.057 0.000 0.299 17 V C 0.601 176.728 176.094 0.056 0.000 1.035 17 V CA 0.127 62.458 62.300 0.052 0.000 0.889 17 V CB 1.727 33.578 31.823 0.048 0.000 0.988 17 V HN 0.838 nan 8.190 nan 0.000 0.440 18 E N 2.746 122.972 120.200 0.044 0.000 2.442 18 E HA -0.153 4.162 4.350 -0.057 0.000 0.256 18 E C 0.286 176.915 176.600 0.049 0.000 1.095 18 E CA 1.035 57.459 56.400 0.042 0.000 0.747 18 E CB -1.423 28.304 29.700 0.044 0.000 1.310 18 E HN 1.242 nan 8.360 nan 0.000 0.396 19 G N -0.720 108.104 108.800 0.040 0.000 2.753 19 G HA2 0.693 4.619 3.960 -0.057 0.000 0.285 19 G HA3 0.693 4.619 3.960 -0.057 0.000 0.285 19 G C -0.394 174.517 174.900 0.019 0.000 1.344 19 G CA -0.096 45.024 45.100 0.034 0.000 1.050 19 G HN 0.072 nan 8.290 nan 0.000 0.532 20 S N -0.729 114.975 115.700 0.008 0.000 2.599 20 S HA 0.457 4.893 4.470 -0.057 0.000 0.287 20 S C -1.319 173.275 174.600 -0.009 0.000 1.105 20 S CA -0.615 57.587 58.200 0.004 0.000 0.899 20 S CB 1.777 64.983 63.200 0.009 0.000 1.100 20 S HN 0.524 nan 8.310 nan 0.000 0.482 21 D N 2.166 122.567 120.400 0.002 0.000 2.472 21 D HA 0.363 4.969 4.640 -0.057 0.000 0.237 21 D C 0.299 176.609 176.300 0.017 0.000 1.141 21 D CA 0.283 54.286 54.000 0.005 0.000 0.875 21 D CB 0.465 41.290 40.800 0.041 0.000 1.192 21 D HN 0.619 nan 8.370 nan 0.000 0.450 22 A N 2.686 125.516 122.820 0.016 0.000 2.386 22 A HA 0.148 4.433 4.320 -0.057 0.000 0.248 22 A C 0.538 178.175 177.584 0.088 0.000 1.082 22 A CA -0.299 51.750 52.037 0.020 0.000 0.789 22 A CB 0.220 19.210 19.000 -0.016 0.000 1.025 22 A HN 0.538 nan 8.150 nan 0.000 0.490 23 E N 0.551 120.744 120.200 -0.012 0.000 2.392 23 E HA 0.207 4.523 4.350 -0.057 0.000 0.259 23 E C -0.246 176.283 176.600 -0.118 0.000 1.108 23 E CA -0.627 55.742 56.400 -0.051 0.000 0.916 23 E CB 0.435 30.094 29.700 -0.069 0.000 0.989 23 E HN 0.459 nan 8.360 nan 0.000 0.432 24 I N 1.817 122.268 120.570 -0.199 0.000 2.683 24 I HA -0.009 4.126 4.170 -0.057 0.000 0.286 24 I C 1.514 177.551 176.117 -0.134 0.000 1.175 24 I CA 0.922 62.091 61.300 -0.219 0.000 1.429 24 I CB -0.673 37.232 38.000 -0.158 0.000 1.371 24 I HN 0.883 nan 8.210 nan 0.000 0.569 25 G N 5.243 113.978 108.800 -0.108 0.000 2.148 25 G HA2 -0.333 3.592 3.960 -0.057 0.000 0.254 25 G HA3 -0.333 3.592 3.960 -0.057 0.000 0.254 25 G C 0.997 175.704 174.900 -0.321 0.000 0.981 25 G CA 0.579 45.553 45.100 -0.210 0.000 0.670 25 G HN 0.579 nan 8.290 nan 0.000 0.528 26 M N -0.214 119.201 119.600 -0.307 0.000 2.156 26 M HA 0.083 4.528 4.480 -0.057 0.000 0.264 26 M C 0.993 176.891 176.300 -0.670 0.000 1.067 26 M CA 1.748 56.814 55.300 -0.390 0.000 1.131 26 M CB 0.217 32.662 32.600 -0.259 0.000 1.368 26 M HN 0.177 nan 8.290 nan 0.000 0.416 27 S N 0.391 115.673 115.700 -0.696 0.000 2.062 27 S HA 0.262 4.697 4.470 -0.057 0.000 0.163 27 S C -1.960 172.013 174.600 -1.044 0.000 1.612 27 S CA -1.040 56.505 58.200 -1.092 0.000 1.251 27 S CB 0.768 63.600 63.200 -0.613 0.000 1.174 27 S HN 0.243 nan 8.310 nan 0.000 0.428 28 P HA -0.037 nan 4.420 nan 0.000 0.228 28 P C 0.653 177.770 177.300 -0.305 0.000 1.151 28 P CA 0.699 63.474 63.100 -0.540 0.000 0.770 28 P CB -0.209 31.231 31.700 -0.433 0.000 0.786 29 W N -0.795 120.477 121.300 -0.047 0.000 3.197 29 W HA 0.411 5.041 4.660 -0.049 0.000 0.274 29 W C 0.651 177.183 176.519 0.021 0.000 1.297 29 W CA -0.656 56.678 57.345 -0.020 0.000 1.662 29 W CB -1.485 27.957 29.460 -0.029 0.000 1.106 29 W HN -0.152 nan 8.180 nan 0.000 0.663 30 Q N 2.049 121.853 119.800 0.006 0.000 2.311 30 Q HA 0.312 4.618 4.340 -0.057 0.000 0.272 30 Q C -0.747 175.379 176.000 0.211 0.000 1.012 30 Q CA 0.291 56.158 55.803 0.106 0.000 0.891 30 Q CB 0.959 29.642 28.738 -0.092 0.000 1.201 30 Q HN 0.103 nan 8.270 nan 0.000 0.391 31 V N 5.414 125.491 119.914 0.272 0.000 2.735 31 V HA 0.441 4.526 4.120 -0.057 0.000 0.310 31 V C -0.505 175.811 176.094 0.370 0.000 1.061 31 V CA -0.872 61.600 62.300 0.287 0.000 0.913 31 V CB 1.927 33.885 31.823 0.225 0.000 1.005 31 V HN 0.939 nan 8.190 nan 0.000 0.428 32 M N 5.001 124.774 119.600 0.289 0.000 2.149 32 M HA 0.518 4.963 4.480 -0.057 0.000 0.342 32 M C -1.429 174.978 176.300 0.177 0.000 1.068 32 M CA -0.567 54.872 55.300 0.231 0.000 0.991 32 M CB 1.004 33.547 32.600 -0.095 0.000 1.596 32 M HN 0.503 nan 8.290 nan 0.000 0.439 33 L N 6.098 127.436 121.223 0.192 0.000 2.325 33 L HA 0.313 4.618 4.340 -0.057 0.000 0.284 33 L C -1.163 175.823 176.870 0.194 0.000 1.089 33 L CA 0.139 55.075 54.840 0.160 0.000 0.836 33 L CB 0.155 42.282 42.059 0.114 0.000 1.184 33 L HN 0.734 nan 8.230 nan 0.000 0.444 34 F N 4.279 124.229 119.950 -0.000 0.000 2.482 34 F HA 0.446 4.951 4.527 -0.035 0.000 0.331 34 F C 0.610 176.399 175.800 -0.019 0.000 1.115 34 F CA -0.671 57.315 58.000 -0.023 0.000 0.955 34 F CB 1.533 40.507 39.000 -0.044 0.000 1.136 34 F HN 0.428 nan 8.300 nan 0.000 0.452 35 R N 1.360 121.472 120.500 -0.648 0.000 2.650 35 R HA 0.362 4.668 4.340 -0.057 0.000 0.232 35 R C -0.241 175.728 176.300 -0.552 0.000 1.247 35 R CA -0.146 55.675 56.100 -0.466 0.000 1.061 35 R CB 0.604 30.685 30.300 -0.365 0.000 1.279 35 R HN 0.743 nan 8.270 nan 0.000 0.549 36 S N 2.413 118.040 115.700 -0.123 0.000 2.509 36 S HA 0.128 4.564 4.470 -0.057 0.000 0.287 36 S C -1.963 172.574 174.600 -0.104 0.000 1.248 36 S CA -1.229 56.913 58.200 -0.098 0.000 1.089 36 S CB 0.131 63.295 63.200 -0.060 0.000 0.900 36 S HN 0.391 nan 8.310 nan 0.000 0.496 37 P HA 0.131 nan 4.420 nan 0.000 0.276 37 P C -0.509 176.670 177.300 -0.202 0.000 1.230 37 P CA -0.461 62.572 63.100 -0.112 0.000 0.776 37 P CB 0.497 32.147 31.700 -0.084 0.000 0.888 38 Q N 2.696 122.388 119.800 -0.180 0.000 2.264 38 Q HA 0.011 4.317 4.340 -0.057 0.000 0.296 38 Q C 0.333 176.056 176.000 -0.461 0.000 1.103 38 Q CA 1.043 56.644 55.803 -0.338 0.000 0.967 38 Q CB -0.037 28.768 28.738 0.111 0.000 1.090 38 Q HN 0.600 nan 8.270 nan 0.000 0.379 39 E N 1.397 120.933 120.200 -1.106 0.000 2.380 39 E HA 0.336 4.651 4.350 -0.057 0.000 0.281 39 E C -1.272 175.056 176.600 -0.453 0.000 0.999 39 E CA -0.899 55.207 56.400 -0.489 0.000 0.800 39 E CB 0.769 30.327 29.700 -0.236 0.000 1.228 39 E HN 0.414 nan 8.360 nan 0.000 0.436 40 L N 2.614 123.868 121.223 0.051 0.000 2.525 40 L HA -0.005 4.301 4.340 -0.057 0.000 0.278 40 L C -0.358 176.534 176.870 0.036 0.000 1.218 40 L CA -0.132 54.798 54.840 0.150 0.000 0.878 40 L CB 0.444 42.593 42.059 0.151 0.000 1.127 40 L HN 0.716 nan 8.230 nan 0.000 0.492 41 L N 4.719 125.976 121.223 0.057 0.000 2.467 41 L HA 0.333 4.638 4.340 -0.057 0.000 0.213 41 L C 0.164 177.080 176.870 0.076 0.000 1.053 41 L CA 0.560 55.419 54.840 0.031 0.000 0.847 41 L CB 0.039 42.099 42.059 0.002 0.000 1.075 41 L HN 0.770 nan 8.230 nan 0.000 0.479 42 c N -2.781 115.890 118.600 0.118 0.000 3.176 42 c HA 0.583 5.119 4.570 -0.057 0.000 0.343 42 c C 0.432 174.640 174.090 0.197 0.000 1.332 42 c CA -0.971 55.437 56.329 0.131 0.000 1.200 42 c CB 0.842 43.387 42.510 0.058 0.000 1.440 42 c HN 0.453 nan 8.230 nan 0.000 0.458 43 G N 0.260 109.179 108.800 0.197 0.000 2.547 43 G HA2 0.873 4.799 3.960 -0.057 0.000 0.291 43 G HA3 0.873 4.799 3.960 -0.057 0.000 0.291 43 G C -0.400 174.612 174.900 0.187 0.000 1.211 43 G CA 0.545 45.782 45.100 0.229 0.000 0.950 43 G HN 1.907 nan 8.290 nan 0.000 0.504 44 A N -1.184 121.759 122.820 0.205 0.000 2.361 44 A HA 0.814 5.100 4.320 -0.057 0.000 0.297 44 A C -0.428 177.285 177.584 0.216 0.000 1.036 44 A CA 0.261 52.413 52.037 0.192 0.000 0.589 44 A CB 0.680 19.788 19.000 0.180 0.000 1.418 44 A HN 2.349 nan 8.150 nan 0.000 0.539 45 S N -1.018 114.810 115.700 0.215 0.000 2.547 45 S HA 0.647 5.083 4.470 -0.057 0.000 0.270 45 S C -1.583 173.153 174.600 0.227 0.000 1.150 45 S CA -0.545 57.799 58.200 0.239 0.000 0.850 45 S CB 1.270 64.605 63.200 0.225 0.000 1.118 45 S HN 2.053 nan 8.310 nan 0.000 0.461 46 L N 2.835 124.206 121.223 0.246 0.000 2.260 46 L HA 0.601 4.906 4.340 -0.057 0.000 0.289 46 L C 0.482 177.456 176.870 0.173 0.000 1.057 46 L CA -0.357 54.611 54.840 0.212 0.000 0.811 46 L CB 0.492 42.662 42.059 0.185 0.000 1.184 46 L HN 0.850 nan 8.230 nan 0.000 0.429 47 I N 1.277 121.957 120.570 0.183 0.000 4.227 47 I HA 0.451 4.587 4.170 -0.057 0.000 0.334 47 I C 0.310 176.523 176.117 0.159 0.000 1.341 47 I CA 0.178 61.559 61.300 0.135 0.000 1.123 47 I CB 0.326 38.406 38.000 0.133 0.000 1.097 47 I HN 0.581 nan 8.210 nan 0.000 0.399 48 S N 0.613 116.459 115.700 0.242 0.000 2.615 48 S HA 0.189 4.624 4.470 -0.057 0.000 0.268 48 S C -0.454 174.365 174.600 0.366 0.000 1.146 48 S CA -0.007 58.379 58.200 0.310 0.000 0.818 48 S CB 0.893 64.298 63.200 0.341 0.000 1.111 48 S HN 0.346 nan 8.310 nan 0.000 0.465 49 D N 0.075 120.695 120.400 0.367 0.000 2.378 49 D HA 0.111 4.717 4.640 -0.057 0.000 0.227 49 D C 1.142 177.522 176.300 0.134 0.000 1.012 49 D CA 0.471 54.636 54.000 0.276 0.000 0.905 49 D CB -0.021 40.758 40.800 -0.037 0.000 0.895 49 D HN 0.484 nan 8.370 nan 0.000 0.532 50 R N -1.985 118.582 120.500 0.112 0.000 2.541 50 R HA 0.260 4.565 4.340 -0.057 0.000 0.332 50 R C -1.011 175.128 176.300 -0.269 0.000 0.951 50 R CA -0.423 55.610 56.100 -0.112 0.000 1.136 50 R CB 0.642 30.803 30.300 -0.232 0.000 1.449 50 R HN 0.090 nan 8.270 nan 0.000 0.531 51 W N 0.339 121.704 121.300 0.108 0.000 2.683 51 W HA 0.506 5.132 4.660 -0.057 0.000 0.329 51 W C -0.792 175.796 176.519 0.116 0.000 1.037 51 W CA -0.723 56.684 57.345 0.103 0.000 1.232 51 W CB 1.817 31.324 29.460 0.077 0.000 1.390 51 W HN -0.349 nan 8.180 nan 0.000 0.465 52 V N 4.779 124.909 119.914 0.360 0.000 2.628 52 V HA 0.449 4.535 4.120 -0.057 0.000 0.306 52 V C -0.845 175.424 176.094 0.291 0.000 1.045 52 V CA -1.101 61.365 62.300 0.276 0.000 0.905 52 V CB 1.693 33.640 31.823 0.206 0.000 0.997 52 V HN 0.318 nan 8.190 nan 0.000 0.436 53 L N 4.074 125.444 121.223 0.245 0.000 2.307 53 L HA 0.858 5.163 4.340 -0.057 0.000 0.284 53 L C -0.107 176.882 176.870 0.199 0.000 1.023 53 L CA 0.928 55.906 54.840 0.230 0.000 0.810 53 L CB 1.536 43.718 42.059 0.206 0.000 1.231 53 L HN 0.866 nan 8.230 nan 0.000 0.423 54 T N 3.006 117.670 114.554 0.183 0.000 2.681 54 T HA 0.818 5.133 4.350 -0.057 0.000 0.296 54 T C -1.330 173.416 174.700 0.078 0.000 1.157 54 T CA -0.056 62.118 62.100 0.123 0.000 1.025 54 T CB 1.269 70.195 68.868 0.096 0.000 1.441 54 T HN 0.866 nan 8.240 nan 0.000 0.504 55 A N 0.767 123.577 122.820 -0.016 0.000 2.331 55 A HA 0.701 4.987 4.320 -0.057 0.000 0.283 55 A C 1.509 178.962 177.584 -0.218 0.000 1.142 55 A CA 0.266 52.247 52.037 -0.094 0.000 0.812 55 A CB 0.235 19.145 19.000 -0.149 0.000 1.074 55 A HN 1.187 nan 8.150 nan 0.000 0.497 56 A N 1.588 124.245 122.820 -0.272 0.000 1.940 56 A HA -0.203 4.082 4.320 -0.057 0.000 0.219 56 A C 1.785 179.127 177.584 -0.404 0.000 1.176 56 A CA 1.892 53.643 52.037 -0.477 0.000 0.631 56 A CB -1.061 17.279 19.000 -1.099 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.446 57 H N -1.893 117.029 119.070 -0.247 0.000 2.561 57 H HA -0.061 4.460 4.556 -0.057 0.000 0.278 57 H C 1.731 177.068 175.328 0.015 0.000 1.014 57 H CA 1.248 57.300 56.048 0.005 0.000 1.211 57 H CB -0.762 29.080 29.762 0.133 0.000 1.365 57 H HN 0.438 nan 8.280 nan 0.000 0.594 58 c N 1.068 119.478 118.600 -0.317 0.000 2.446 58 c HA 0.200 4.736 4.570 -0.057 0.000 0.279 58 c C 1.496 175.549 174.090 -0.061 0.000 1.366 58 c CA -0.083 56.138 56.329 -0.180 0.000 1.763 58 c CB -0.653 41.740 42.510 -0.196 0.000 1.929 58 c HN 0.354 nan 8.230 nan 0.000 0.509 59 L N -0.091 121.097 121.223 -0.059 0.000 2.304 59 L HA 0.436 4.742 4.340 -0.057 0.000 0.268 59 L C 0.625 177.482 176.870 -0.022 0.000 1.010 59 L CA -0.236 54.585 54.840 -0.032 0.000 0.813 59 L CB 1.052 43.097 42.059 -0.025 0.000 1.315 59 L HN 0.064 nan 8.230 nan 0.000 0.445 60 T N -3.449 111.081 114.554 -0.040 0.000 2.899 60 T HA 0.210 4.525 4.350 -0.057 0.000 0.284 60 T C 0.736 175.410 174.700 -0.044 0.000 1.004 60 T CA -0.554 61.519 62.100 -0.045 0.000 1.043 60 T CB 1.449 70.291 68.868 -0.043 0.000 1.013 60 T HN 0.580 nan 8.240 nan 0.000 0.518 61 E N 1.162 121.330 120.200 -0.054 0.000 2.130 61 E HA -0.133 4.182 4.350 -0.057 0.000 0.196 61 E C 1.856 178.434 176.600 -0.037 0.000 0.998 61 E CA 1.445 57.815 56.400 -0.050 0.000 0.806 61 E CB -0.287 29.371 29.700 -0.070 0.000 0.738 61 E HN 0.631 nan 8.360 nan 0.000 0.459 62 N N 0.506 119.184 118.700 -0.037 0.000 2.459 62 N HA -0.084 4.621 4.740 -0.057 0.000 0.181 62 N C 0.494 175.987 175.510 -0.028 0.000 1.046 62 N CA 0.779 53.811 53.050 -0.030 0.000 0.904 62 N CB 0.039 38.507 38.487 -0.031 0.000 0.964 62 N HN 0.152 nan 8.380 nan 0.000 0.444 63 D N -0.187 120.194 120.400 -0.033 0.000 2.348 63 D HA 0.041 4.647 4.640 -0.057 0.000 0.216 63 D C 0.306 176.583 176.300 -0.038 0.000 0.970 63 D CA 0.513 54.489 54.000 -0.039 0.000 0.889 63 D CB 0.384 41.158 40.800 -0.044 0.000 0.912 63 D HN 0.264 nan 8.370 nan 0.000 0.524 64 L N -0.220 120.990 121.223 -0.021 0.000 2.301 64 L HA 0.550 4.855 4.340 -0.057 0.000 0.264 64 L C -0.397 176.491 176.870 0.029 0.000 1.016 64 L CA -0.890 53.949 54.840 -0.003 0.000 0.821 64 L CB 2.178 44.240 42.059 0.005 0.000 1.346 64 L HN -0.302 nan 8.230 nan 0.000 0.429 65 L N 0.772 122.040 121.223 0.075 0.000 2.409 65 L HA 0.573 4.879 4.340 -0.057 0.000 0.262 65 L C -0.968 175.976 176.870 0.123 0.000 0.992 65 L CA -0.937 53.964 54.840 0.101 0.000 0.817 65 L CB 2.693 44.835 42.059 0.138 0.000 1.350 65 L HN 0.198 nan 8.230 nan 0.000 0.411 66 V N 2.448 122.418 119.914 0.093 0.000 2.432 66 V HA 0.412 4.498 4.120 -0.057 0.000 0.275 66 V C -0.092 176.050 176.094 0.080 0.000 1.043 66 V CA -0.407 61.950 62.300 0.096 0.000 0.925 66 V CB 1.281 33.154 31.823 0.084 0.000 0.985 66 V HN 0.645 nan 8.190 nan 0.000 0.466 67 R N 5.714 126.258 120.500 0.073 0.000 2.358 67 R HA 0.585 4.890 4.340 -0.057 0.000 0.309 67 R C -1.022 175.320 176.300 0.069 0.000 1.026 67 R CA -0.377 55.739 56.100 0.026 0.000 0.909 67 R CB 1.370 31.616 30.300 -0.090 0.000 1.153 67 R HN 0.613 nan 8.270 nan 0.000 0.515 68 I N 0.446 121.067 120.570 0.086 0.000 2.498 68 I HA 0.432 4.568 4.170 -0.057 0.000 0.301 68 I C 1.144 177.321 176.117 0.100 0.000 0.984 68 I CA -0.493 60.878 61.300 0.119 0.000 1.204 68 I CB 1.759 39.838 38.000 0.131 0.000 1.362 68 I HN 0.850 nan 8.210 nan 0.000 0.471 69 G N 3.306 112.179 108.800 0.122 0.000 2.132 69 G HA2 -0.212 3.714 3.960 -0.057 0.000 0.228 69 G HA3 -0.212 3.714 3.960 -0.057 0.000 0.228 69 G C 0.063 175.018 174.900 0.092 0.000 1.000 69 G CA -0.377 44.791 45.100 0.113 0.000 0.693 69 G HN 0.623 nan 8.290 nan 0.000 0.515 70 K N -0.914 119.585 120.400 0.165 0.000 2.098 70 K HA 0.579 4.864 4.320 -0.057 0.000 0.257 70 K C 0.844 177.693 176.600 0.416 0.000 0.999 70 K CA -0.560 55.838 56.287 0.185 0.000 0.924 70 K CB 1.169 33.695 32.500 0.042 0.000 1.028 70 K HN 0.349 nan 8.250 nan 0.000 0.466 71 H N -0.485 118.723 119.070 0.231 0.000 1.955 71 H HA 0.072 4.581 4.556 -0.077 0.000 0.196 71 H C -0.025 175.512 175.328 0.348 0.000 0.891 71 H CA -0.005 56.203 56.048 0.265 0.000 1.001 71 H CB 0.910 30.719 29.762 0.079 0.000 1.195 71 H HN 0.509 nan 8.280 nan 0.000 0.384 72 S N 1.240 117.010 115.700 0.116 0.000 2.531 72 S HA 0.106 4.541 4.470 -0.057 0.000 0.279 72 S C 1.322 175.826 174.600 -0.161 0.000 1.305 72 S CA -0.287 57.905 58.200 -0.014 0.000 1.058 72 S CB 1.351 64.537 63.200 -0.023 0.000 0.899 72 S HN 0.526 nan 8.310 nan 0.000 0.493 73 R N 2.410 122.792 120.500 -0.197 0.000 2.070 73 R HA -0.089 4.216 4.340 -0.057 0.000 0.232 73 R C 2.019 178.085 176.300 -0.390 0.000 1.138 73 R CA 2.389 58.179 56.100 -0.518 0.000 0.936 73 R CB -0.833 29.354 30.300 -0.187 0.000 0.839 73 R HN 0.822 nan 8.270 nan 0.000 0.429 74 T N -2.214 112.224 114.554 -0.193 0.000 3.044 74 T HA 0.248 4.563 4.350 -0.057 0.000 0.255 74 T C 1.198 175.820 174.700 -0.131 0.000 1.073 74 T CA 0.346 62.364 62.100 -0.136 0.000 1.125 74 T CB -0.379 68.458 68.868 -0.052 0.000 0.908 74 T HN 0.365 nan 8.240 nan 0.000 0.480 75 R N 0.536 120.966 120.500 -0.117 0.000 2.679 75 R HA 0.484 4.790 4.340 -0.057 0.000 0.268 75 R C 0.075 176.328 176.300 -0.079 0.000 1.044 75 R CA -0.286 55.768 56.100 -0.078 0.000 1.105 75 R CB -0.732 29.524 30.300 -0.072 0.000 0.989 75 R HN 0.574 nan 8.270 nan 0.000 0.447 76 Y N 0.734 120.944 120.300 -0.150 0.000 2.616 76 Y HA 0.670 5.193 4.550 -0.045 0.000 0.389 76 Y C 0.495 176.322 175.900 -0.121 0.000 1.342 76 Y CA -0.920 57.086 58.100 -0.157 0.000 1.625 76 Y CB 0.991 39.371 38.460 -0.133 0.000 1.685 76 Y HN 0.800 nan 8.280 nan 0.000 0.650 77 R N 0.915 121.009 120.500 -0.677 0.000 2.563 77 R HA 0.220 4.526 4.340 -0.057 0.000 0.262 77 R C -0.980 175.143 176.300 -0.294 0.000 1.128 77 R CA -0.193 55.607 56.100 -0.500 0.000 0.969 77 R CB 0.595 30.764 30.300 -0.218 0.000 1.251 77 R HN 0.841 nan 8.270 nan 0.000 0.442 78 N N 1.800 120.372 118.700 -0.213 0.000 2.863 78 N HA -0.224 4.482 4.740 -0.057 0.000 0.245 78 N C 0.118 175.535 175.510 -0.155 0.000 1.001 78 N CA 2.059 55.031 53.050 -0.129 0.000 0.901 78 N CB -1.071 37.360 38.487 -0.094 0.000 1.124 78 N HN 0.633 nan 8.380 nan 0.000 0.582 79 I N -0.069 120.358 120.570 -0.238 0.000 3.674 79 I HA 0.024 4.160 4.170 -0.057 0.000 0.248 79 I C 0.801 176.815 176.117 -0.172 0.000 1.134 79 I CA -0.218 60.916 61.300 -0.276 0.000 1.519 79 I CB 0.026 37.745 38.000 -0.468 0.000 1.598 79 I HN 0.090 nan 8.210 nan 0.000 0.442 80 E N 3.367 123.444 120.200 -0.205 0.000 2.398 80 E HA 0.189 4.504 4.350 -0.057 0.000 0.263 80 E C -0.841 175.732 176.600 -0.045 0.000 1.046 80 E CA -0.303 56.034 56.400 -0.106 0.000 0.908 80 E CB 0.609 30.228 29.700 -0.134 0.000 0.963 80 E HN -0.003 nan 8.360 nan 0.000 0.431 81 K N 2.775 123.190 120.400 0.024 0.000 2.221 81 K HA 0.469 4.755 4.320 -0.057 0.000 0.258 81 K C -0.527 176.112 176.600 0.065 0.000 0.944 81 K CA -0.665 55.657 56.287 0.058 0.000 0.823 81 K CB 1.671 34.215 32.500 0.074 0.000 1.113 81 K HN 0.571 nan 8.250 nan 0.000 0.431 82 I N 1.896 122.510 120.570 0.074 0.000 2.389 82 I HA 0.225 4.361 4.170 -0.057 0.000 0.288 82 I C -0.161 175.986 176.117 0.050 0.000 0.999 82 I CA -0.378 60.958 61.300 0.060 0.000 1.129 82 I CB 1.763 39.799 38.000 0.060 0.000 1.288 82 I HN 0.417 nan 8.210 nan 0.000 0.444 83 S N 5.985 121.715 115.700 0.049 0.000 2.677 83 S HA 0.715 5.151 4.470 -0.057 0.000 0.304 83 S C -0.520 174.097 174.600 0.028 0.000 1.108 83 S CA -0.814 57.407 58.200 0.035 0.000 0.944 83 S CB 2.395 65.616 63.200 0.036 0.000 1.127 83 S HN 0.454 nan 8.310 nan 0.000 0.511 84 M N 1.393 120.998 119.600 0.009 0.000 2.578 84 M HA 0.514 4.960 4.480 -0.057 0.000 0.321 84 M C -1.626 174.661 176.300 -0.022 0.000 1.182 84 M CA -0.669 54.630 55.300 -0.002 0.000 0.965 84 M CB 1.182 33.776 32.600 -0.009 0.000 1.694 84 M HN 0.357 nan 8.290 nan 0.000 0.461 85 L N 1.543 122.750 121.223 -0.026 0.000 2.292 85 L HA 0.270 4.576 4.340 -0.057 0.000 0.284 85 L C 0.911 177.741 176.870 -0.066 0.000 1.065 85 L CA 0.496 55.308 54.840 -0.047 0.000 0.806 85 L CB 0.980 43.017 42.059 -0.037 0.000 1.175 85 L HN 0.778 nan 8.230 nan 0.000 0.431 86 E N 1.460 121.604 120.200 -0.092 0.000 2.307 86 E HA 0.065 4.380 4.350 -0.057 0.000 0.195 86 E C -0.207 176.323 176.600 -0.117 0.000 0.975 86 E CA 0.403 56.747 56.400 -0.092 0.000 0.878 86 E CB 0.569 30.211 29.700 -0.097 0.000 0.845 86 E HN 0.384 nan 8.360 nan 0.000 0.488 87 K N -0.144 120.164 120.400 -0.153 0.000 2.610 87 K HA 0.344 4.630 4.320 -0.057 0.000 0.267 87 K C -1.996 174.415 176.600 -0.316 0.000 0.943 87 K CA -0.309 55.805 56.287 -0.289 0.000 0.862 87 K CB 1.003 33.248 32.500 -0.424 0.000 1.376 87 K HN -0.025 nan 8.250 nan 0.000 0.412 88 I N 4.172 124.517 120.570 -0.375 0.000 2.359 88 I HA 0.385 4.520 4.170 -0.057 0.000 0.294 88 I C -0.812 175.058 176.117 -0.412 0.000 0.987 88 I CA -0.631 60.533 61.300 -0.226 0.000 1.225 88 I CB 0.845 38.786 38.000 -0.098 0.000 1.366 88 I HN 0.472 nan 8.210 nan 0.000 0.466 89 Y N 6.617 127.018 120.300 0.170 0.000 2.338 89 Y HA 0.549 5.065 4.550 -0.058 0.000 0.328 89 Y C -0.114 176.022 175.900 0.392 0.000 0.965 89 Y CA -0.599 57.656 58.100 0.259 0.000 1.208 89 Y CB 1.044 39.661 38.460 0.262 0.000 1.132 89 Y HN 0.313 nan 8.280 nan 0.000 0.469 90 I N 3.161 123.972 120.570 0.401 0.000 2.392 90 I HA 0.166 4.301 4.170 -0.057 0.000 0.295 90 I C 0.342 176.535 176.117 0.126 0.000 0.985 90 I CA -0.942 60.506 61.300 0.247 0.000 1.221 90 I CB 0.948 39.038 38.000 0.150 0.000 1.366 90 I HN 0.601 nan 8.210 nan 0.000 0.467 91 H N 8.260 127.101 119.070 -0.382 0.000 3.157 91 H HA 0.004 4.526 4.556 -0.058 0.000 0.299 91 H C -1.524 173.659 175.328 -0.241 0.000 0.961 91 H CA -0.672 54.894 56.048 -0.803 0.000 1.428 91 H CB 1.160 30.422 29.762 -0.832 0.000 1.459 91 H HN 0.359 nan 8.280 nan 0.000 0.566 92 P HA -0.143 nan 4.420 nan 0.000 0.220 92 P C 0.390 177.731 177.300 0.069 0.000 1.144 92 P CA 1.408 64.501 63.100 -0.013 0.000 0.800 92 P CB 0.215 31.892 31.700 -0.038 0.000 0.772 93 R N -2.015 118.570 120.500 0.142 0.000 2.613 93 R HA 0.133 4.439 4.340 -0.057 0.000 0.361 93 R C 0.170 176.547 176.300 0.128 0.000 1.072 93 R CA -0.740 55.433 56.100 0.122 0.000 1.089 93 R CB -0.378 29.984 30.300 0.102 0.000 1.343 93 R HN 0.091 nan 8.270 nan 0.000 0.571 94 Y N 2.595 122.926 120.300 0.053 0.000 2.865 94 Y HA -0.103 4.413 4.550 -0.056 0.000 0.338 94 Y C 0.005 175.910 175.900 0.007 0.000 1.269 94 Y CA -0.365 57.749 58.100 0.023 0.000 1.585 94 Y CB 0.050 38.569 38.460 0.097 0.000 1.224 94 Y HN -0.036 nan 8.280 nan 0.000 0.554 95 N N 8.762 127.316 118.700 -0.244 0.000 2.801 95 N HA 0.031 4.737 4.740 -0.057 0.000 0.235 95 N C -0.333 174.827 175.510 -0.582 0.000 1.069 95 N CA -0.574 52.206 53.050 -0.450 0.000 0.946 95 N CB -0.205 38.120 38.487 -0.270 0.000 1.212 95 N HN 0.828 nan 8.380 nan 0.000 0.509 96 W N 3.771 124.577 121.300 -0.822 0.000 3.043 96 W HA 0.218 4.844 4.660 -0.057 0.000 0.435 96 W C 0.839 177.166 176.519 -0.319 0.000 0.851 96 W CA -0.646 56.326 57.345 -0.621 0.000 2.031 96 W CB -0.667 28.412 29.460 -0.637 0.000 0.919 96 W HN 0.520 nan 8.180 nan 0.000 0.796 97 E N 3.221 123.223 120.200 -0.330 0.000 2.241 97 E HA -0.377 3.938 4.350 -0.057 0.000 0.244 97 E C 1.214 177.642 176.600 -0.286 0.000 1.070 97 E CA 3.227 59.469 56.400 -0.263 0.000 0.998 97 E CB -0.276 29.280 29.700 -0.240 0.000 0.879 97 E HN 0.438 nan 8.360 nan 0.000 0.501 98 N N -0.817 117.704 118.700 -0.297 0.000 2.184 98 N HA 0.036 4.742 4.740 -0.057 0.000 0.234 98 N C 0.091 175.391 175.510 -0.350 0.000 1.282 98 N CA 0.123 52.939 53.050 -0.390 0.000 0.877 98 N CB 0.690 38.990 38.487 -0.312 0.000 1.184 98 N HN 0.268 nan 8.380 nan 0.000 0.510 99 L N 0.613 121.715 121.223 -0.202 0.000 4.089 99 L HA -0.189 4.116 4.340 -0.057 0.000 0.408 99 L C -0.650 176.288 176.870 0.114 0.000 1.184 99 L CA 0.157 55.008 54.840 0.018 0.000 0.947 99 L CB -2.232 39.818 42.059 -0.016 0.000 2.066 99 L HN 0.337 nan 8.230 nan 0.000 0.851 100 D N 1.343 121.753 120.400 0.015 0.000 2.493 100 D HA 0.233 4.838 4.640 -0.057 0.000 0.240 100 D C 0.991 177.329 176.300 0.065 0.000 1.142 100 D CA 0.557 54.577 54.000 0.033 0.000 0.872 100 D CB 0.320 41.097 40.800 -0.038 0.000 1.173 100 D HN 0.298 nan 8.370 nan 0.000 0.467 101 R N 1.621 122.127 120.500 0.010 0.000 3.532 101 R HA -0.204 4.102 4.340 -0.057 0.000 0.284 101 R C -0.635 175.663 176.300 -0.003 0.000 1.140 101 R CA 0.435 56.448 56.100 -0.145 0.000 0.768 101 R CB -1.924 28.134 30.300 -0.404 0.000 1.252 101 R HN 0.438 nan 8.270 nan 0.000 0.454 102 D N 1.421 121.896 120.400 0.125 0.000 2.482 102 D HA 0.285 4.890 4.640 -0.057 0.000 0.244 102 D C -0.206 176.086 176.300 -0.015 0.000 1.242 102 D CA 0.441 54.489 54.000 0.079 0.000 1.097 102 D CB 0.011 40.967 40.800 0.259 0.000 1.109 102 D HN 0.373 nan 8.370 nan 0.000 0.510 103 I N 1.174 121.676 120.570 -0.114 0.000 2.752 103 I HA 0.664 4.800 4.170 -0.057 0.000 0.295 103 I C -1.755 174.374 176.117 0.022 0.000 1.219 103 I CA -0.501 60.800 61.300 0.003 0.000 1.030 103 I CB 1.780 39.819 38.000 0.065 0.000 1.259 103 I HN 0.260 nan 8.210 nan 0.000 0.423 104 A N 6.777 129.713 122.820 0.192 0.000 2.594 104 A HA 0.813 5.099 4.320 -0.057 0.000 0.295 104 A C -2.144 175.694 177.584 0.423 0.000 1.071 104 A CA -0.541 51.689 52.037 0.322 0.000 0.685 104 A CB 1.529 20.620 19.000 0.152 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.405 105 L N 1.068 122.609 121.223 0.530 0.000 2.334 105 L HA 0.676 4.981 4.340 -0.057 0.000 0.276 105 L C -0.489 176.677 176.870 0.494 0.000 1.014 105 L CA -0.317 54.815 54.840 0.486 0.000 0.815 105 L CB 1.947 44.258 42.059 0.419 0.000 1.268 105 L HN 0.758 nan 8.230 nan 0.000 0.428 106 M N 3.545 123.403 119.600 0.430 0.000 2.134 106 M HA 0.362 4.808 4.480 -0.057 0.000 0.310 106 M C -0.693 175.690 176.300 0.139 0.000 0.966 106 M CA -0.416 55.040 55.300 0.260 0.000 0.922 106 M CB 2.021 34.714 32.600 0.154 0.000 1.537 106 M HN 0.337 nan 8.290 nan 0.000 0.424 107 K N 4.144 124.484 120.400 -0.101 0.000 2.227 107 K HA 0.574 4.860 4.320 -0.057 0.000 0.280 107 K C -1.060 175.334 176.600 -0.343 0.000 1.041 107 K CA -0.422 55.472 56.287 -0.654 0.000 0.905 107 K CB 0.872 32.838 32.500 -0.890 0.000 1.068 107 K HN 0.693 nan 8.250 nan 0.000 0.470 108 L N 4.234 125.257 121.223 -0.332 0.000 2.439 108 L HA 0.170 4.475 4.340 -0.057 0.000 0.261 108 L C 1.588 178.366 176.870 -0.152 0.000 1.153 108 L CA -0.841 53.899 54.840 -0.167 0.000 0.808 108 L CB 0.686 42.684 42.059 -0.101 0.000 1.126 108 L HN 0.685 nan 8.230 nan 0.000 0.460 109 K N 1.330 121.677 120.400 -0.089 0.000 1.978 109 K HA -0.067 4.219 4.320 -0.057 0.000 0.214 109 K C 0.323 176.885 176.600 -0.062 0.000 1.049 109 K CA 1.621 57.867 56.287 -0.068 0.000 0.939 109 K CB -0.002 32.473 32.500 -0.042 0.000 0.721 109 K HN 0.568 nan 8.250 nan 0.000 0.441 110 K N 0.397 120.768 120.400 -0.048 0.000 2.352 110 K HA 0.412 4.697 4.320 -0.057 0.000 0.240 110 K C -2.623 173.954 176.600 -0.040 0.000 1.017 110 K CA -2.097 54.166 56.287 -0.040 0.000 0.851 110 K CB 0.856 33.342 32.500 -0.024 0.000 1.261 110 K HN -0.166 nan 8.250 nan 0.000 0.451 111 P HA 0.097 nan 4.420 nan 0.000 0.274 111 P C -0.720 176.575 177.300 -0.008 0.000 1.237 111 P CA -0.649 62.431 63.100 -0.032 0.000 0.793 111 P CB 0.700 32.365 31.700 -0.058 0.000 0.977 112 V N 0.980 120.915 119.914 0.034 0.000 2.863 112 V HA 0.620 4.706 4.120 -0.057 0.000 0.307 112 V C -0.145 175.977 176.094 0.047 0.000 1.061 112 V CA -0.693 61.652 62.300 0.075 0.000 1.024 112 V CB 1.141 33.052 31.823 0.147 0.000 1.049 112 V HN 0.722 nan 8.190 nan 0.000 0.471 113 A N 4.878 127.740 122.820 0.070 0.000 2.309 113 A HA 0.711 4.997 4.320 -0.057 0.000 0.298 113 A C -0.550 177.180 177.584 0.243 0.000 1.165 113 A CA -0.440 51.619 52.037 0.038 0.000 0.821 113 A CB 0.212 19.229 19.000 0.030 0.000 1.102 113 A HN 0.610 nan 8.150 nan 0.000 0.500 114 F N 1.429 121.409 119.950 0.050 0.000 2.444 114 F HA 0.527 5.018 4.527 -0.059 0.000 0.331 114 F C 1.329 177.179 175.800 0.082 0.000 1.167 114 F CA -0.152 57.891 58.000 0.071 0.000 1.262 114 F CB 0.984 40.022 39.000 0.064 0.000 1.196 114 F HN 0.794 nan 8.300 nan 0.000 0.583 115 S N -0.399 115.470 115.700 0.281 0.000 2.800 115 S HA 0.323 4.759 4.470 -0.057 0.000 0.293 115 S C 0.062 174.659 174.600 -0.005 0.000 1.209 115 S CA -0.710 57.580 58.200 0.150 0.000 0.884 115 S CB 1.181 64.501 63.200 0.200 0.000 1.244 115 S HN 0.326 nan 8.310 nan 0.000 0.540 116 D N 0.015 120.278 120.400 -0.228 0.000 2.264 116 D HA 0.065 4.670 4.640 -0.057 0.000 0.208 116 D C 0.699 176.593 176.300 -0.677 0.000 0.966 116 D CA 1.464 55.114 54.000 -0.583 0.000 0.864 116 D CB -0.270 39.953 40.800 -0.963 0.000 0.933 116 D HN 0.598 nan 8.370 nan 0.000 0.499 117 Y N -0.795 119.475 120.300 -0.050 0.000 2.445 117 Y HA 0.378 4.911 4.550 -0.028 0.000 0.247 117 Y C 0.660 176.517 175.900 -0.070 0.000 1.129 117 Y CA -0.235 57.817 58.100 -0.080 0.000 1.251 117 Y CB 0.990 39.417 38.460 -0.055 0.000 1.176 117 Y HN -0.213 nan 8.280 nan 0.000 0.522 118 I N 0.429 121.048 120.570 0.082 0.000 2.468 118 I HA 0.364 4.499 4.170 -0.057 0.000 0.284 118 I C -1.334 174.771 176.117 -0.021 0.000 1.038 118 I CA -0.469 60.873 61.300 0.071 0.000 1.083 118 I CB 1.625 39.725 38.000 0.168 0.000 1.223 118 I HN 0.061 nan 8.210 nan 0.000 0.443 119 H N 6.811 125.716 119.070 -0.275 0.000 3.140 119 H HA 0.365 4.886 4.556 -0.059 0.000 0.336 119 H C -2.963 172.252 175.328 -0.189 0.000 1.142 119 H CA -0.815 54.951 56.048 -0.471 0.000 1.308 119 H CB 3.091 32.709 29.762 -0.240 0.000 1.970 119 H HN 0.196 nan 8.280 nan 0.000 0.521 120 P HA 0.152 nan 4.420 nan 0.000 0.282 120 P C -0.599 176.765 177.300 0.107 0.000 1.249 120 P CA -0.377 62.682 63.100 -0.068 0.000 0.806 120 P CB 1.860 33.459 31.700 -0.169 0.000 0.984 121 V N 3.214 123.112 119.914 -0.026 0.000 2.904 121 V HA 0.190 4.276 4.120 -0.057 0.000 0.305 121 V C 0.087 176.007 176.094 -0.289 0.000 1.067 121 V CA -0.269 61.743 62.300 -0.480 0.000 1.044 121 V CB 0.990 32.144 31.823 -1.115 0.000 1.050 121 V HN 0.701 nan 8.190 nan 0.000 0.475 122 C N 5.117 124.182 119.300 -0.392 0.000 2.520 122 C HA 0.491 4.917 4.460 -0.057 0.000 0.376 122 C C 0.141 175.085 174.990 -0.078 0.000 1.268 122 C CA -0.875 57.965 59.018 -0.296 0.000 2.414 122 C CB -0.013 27.296 27.740 -0.718 0.000 2.521 122 C HN 0.695 nan 8.230 nan 0.000 0.618 123 L N 3.810 125.090 121.223 0.095 0.000 2.309 123 L HA 0.432 4.738 4.340 -0.057 0.000 0.282 123 L C -1.977 175.110 176.870 0.361 0.000 1.036 123 L CA -1.435 53.534 54.840 0.216 0.000 0.806 123 L CB 1.201 43.355 42.059 0.158 0.000 1.220 123 L HN 0.447 nan 8.230 nan 0.000 0.429 124 P HA 0.103 nan 4.420 nan 0.000 0.275 124 P C -1.445 175.896 177.300 0.068 0.000 1.228 124 P CA -0.455 62.696 63.100 0.086 0.000 0.786 124 P CB 0.685 32.362 31.700 -0.038 0.000 0.927 125 D N 0.946 121.287 120.400 -0.099 0.000 2.348 125 D HA 0.130 4.735 4.640 -0.057 0.000 0.249 125 D C 1.302 177.327 176.300 -0.459 0.000 1.110 125 D CA -0.791 53.133 54.000 -0.125 0.000 0.967 125 D CB 0.744 41.494 40.800 -0.084 0.000 1.139 125 D HN 0.327 nan 8.370 nan 0.000 0.466 126 R N 0.077 120.237 120.500 -0.567 0.000 2.117 126 R HA -0.248 4.057 4.340 -0.057 0.000 0.243 126 R C 1.084 177.057 176.300 -0.546 0.000 1.143 126 R CA 1.738 57.270 56.100 -0.947 0.000 0.968 126 R CB 0.012 30.101 30.300 -0.351 0.000 0.863 126 R HN 0.478 nan 8.270 nan 0.000 0.444 127 E N -0.226 119.776 120.200 -0.330 0.000 2.107 127 E HA -0.017 4.298 4.350 -0.057 0.000 0.191 127 E C 0.265 176.703 176.600 -0.270 0.000 0.982 127 E CA 1.037 57.295 56.400 -0.238 0.000 0.809 127 E CB 0.001 29.606 29.700 -0.158 0.000 0.756 127 E HN 0.144 nan 8.360 nan 0.000 0.459 128 T N 1.445 115.795 114.554 -0.339 0.000 2.829 128 T HA 0.125 4.440 4.350 -0.057 0.000 0.293 128 T C 0.807 175.298 174.700 -0.348 0.000 0.970 128 T CA 0.552 62.411 62.100 -0.402 0.000 1.168 128 T CB 0.103 68.561 68.868 -0.683 0.000 0.911 128 T HN 0.231 nan 8.240 nan 0.000 0.535 129 L N 1.742 122.905 121.223 -0.099 0.000 2.299 129 L HA -0.140 4.166 4.340 -0.057 0.000 0.474 129 L C 0.663 177.451 176.870 -0.137 0.000 0.727 129 L CA 0.357 55.201 54.840 0.007 0.000 2.891 129 L CB -1.000 41.043 42.059 -0.026 0.000 0.888 129 L HN 0.511 nan 8.230 nan 0.000 0.680 130 L N 2.359 123.429 121.223 -0.254 0.000 2.437 130 L HA 0.202 4.508 4.340 -0.057 0.000 0.243 130 L C 0.421 177.064 176.870 -0.378 0.000 1.346 130 L CA 0.725 55.351 54.840 -0.356 0.000 1.233 130 L CB 0.083 41.920 42.059 -0.370 0.000 1.436 130 L HN 0.171 nan 8.230 nan 0.000 0.416 131 Q N 1.260 120.766 119.800 -0.489 0.000 2.337 131 Q HA 0.525 4.831 4.340 -0.057 0.000 0.270 131 Q C -0.220 175.530 176.000 -0.416 0.000 1.043 131 Q CA -0.806 54.642 55.803 -0.593 0.000 0.794 131 Q CB 2.675 30.698 28.738 -1.191 0.000 1.281 131 Q HN 0.522 nan 8.270 nan 0.000 0.446 132 A N 1.310 123.968 122.820 -0.270 0.000 2.580 132 A HA 0.317 4.603 4.320 -0.057 0.000 0.244 132 A C 1.244 178.785 177.584 -0.071 0.000 1.045 132 A CA 1.429 53.373 52.037 -0.155 0.000 0.761 132 A CB -0.639 18.286 19.000 -0.124 0.000 0.962 132 A HN 1.093 nan 8.150 nan 0.000 0.512 133 G N 1.285 110.080 108.800 -0.008 0.000 2.336 133 G HA2 -0.254 3.671 3.960 -0.057 0.000 0.233 133 G HA3 -0.254 3.671 3.960 -0.057 0.000 0.233 133 G C 0.226 175.246 174.900 0.200 0.000 1.053 133 G CA 0.377 45.528 45.100 0.084 0.000 0.625 133 G HN 0.864 nan 8.290 nan 0.000 0.511 134 Y N 2.003 122.267 120.300 -0.059 0.000 2.597 134 Y HA 0.498 5.014 4.550 -0.058 0.000 0.336 134 Y C 1.218 177.099 175.900 -0.031 0.000 1.216 134 Y CA -0.259 57.809 58.100 -0.054 0.000 1.463 134 Y CB 0.443 38.857 38.460 -0.077 0.000 1.303 134 Y HN 0.225 nan 8.280 nan 0.000 0.576 135 K N 1.337 121.792 120.400 0.091 0.000 2.156 135 K HA 0.673 4.959 4.320 -0.057 0.000 0.254 135 K C 0.344 176.947 176.600 0.005 0.000 0.950 135 K CA -0.631 55.692 56.287 0.061 0.000 0.849 135 K CB 1.660 34.172 32.500 0.020 0.000 1.100 135 K HN 0.828 nan 8.250 nan 0.000 0.434 136 G N 0.767 109.517 108.800 -0.083 0.000 2.820 136 G HA2 0.533 4.459 3.960 -0.057 0.000 0.291 136 G HA3 0.533 4.459 3.960 -0.057 0.000 0.291 136 G C -1.276 173.293 174.900 -0.553 0.000 1.323 136 G CA -0.582 44.132 45.100 -0.643 0.000 1.055 136 G HN 0.509 nan 8.290 nan 0.000 0.520 137 R N -0.735 119.388 120.500 -0.627 0.000 2.532 137 R HA 0.577 4.883 4.340 -0.057 0.000 0.297 137 R C -1.673 174.470 176.300 -0.261 0.000 0.984 137 R CA -0.422 55.519 56.100 -0.267 0.000 0.884 137 R CB 2.060 32.337 30.300 -0.039 0.000 1.182 137 R HN 0.335 nan 8.270 nan 0.000 0.442 138 V N 3.040 122.901 119.914 -0.089 0.000 2.555 138 V HA 0.565 4.651 4.120 -0.057 0.000 0.302 138 V C -0.197 175.906 176.094 0.015 0.000 1.038 138 V CA -0.669 61.653 62.300 0.036 0.000 0.887 138 V CB 1.879 33.821 31.823 0.198 0.000 0.991 138 V HN 0.978 nan 8.190 nan 0.000 0.434 139 T N 0.405 114.962 114.554 0.005 0.000 2.900 139 T HA 0.944 5.259 4.350 -0.057 0.000 0.295 139 T C -0.193 174.427 174.700 -0.132 0.000 1.044 139 T CA -0.365 61.675 62.100 -0.100 0.000 0.995 139 T CB 2.077 70.844 68.868 -0.169 0.000 1.072 139 T HN 1.386 nan 8.240 nan 0.000 0.473 140 G N -0.003 108.645 108.800 -0.253 0.000 2.451 140 G HA2 0.437 4.363 3.960 -0.057 0.000 0.292 140 G HA3 0.437 4.363 3.960 -0.057 0.000 0.292 140 G C -1.342 173.392 174.900 -0.277 0.000 1.427 140 G CA -0.869 44.086 45.100 -0.241 0.000 0.792 140 G HN 0.666 nan 8.290 nan 0.000 0.498 141 W N 1.363 122.690 121.300 0.045 0.000 3.015 141 W HA 0.405 5.035 4.660 -0.051 0.000 0.429 141 W C 0.936 177.481 176.519 0.043 0.000 0.976 141 W CA -0.240 57.122 57.345 0.028 0.000 2.086 141 W CB 0.829 30.303 29.460 0.024 0.000 1.125 141 W HN 0.779 nan 8.180 nan 0.000 0.721 142 G N 1.223 110.144 108.800 0.201 0.000 2.563 142 G HA2 0.044 3.970 3.960 -0.057 0.000 0.283 142 G HA3 0.044 3.970 3.960 -0.057 0.000 0.283 142 G C 0.121 175.092 174.900 0.118 0.000 1.309 142 G CA -0.559 44.635 45.100 0.156 0.000 1.022 142 G HN -0.096 nan 8.290 nan 0.000 0.501 143 N N -0.421 118.338 118.700 0.098 0.000 2.356 143 N HA -0.016 4.689 4.740 -0.057 0.000 0.252 143 N C 1.375 176.924 175.510 0.066 0.000 1.241 143 N CA 0.011 53.107 53.050 0.077 0.000 0.861 143 N CB 0.970 39.498 38.487 0.068 0.000 1.075 143 N HN 0.331 nan 8.380 nan 0.000 0.461 144 L N 0.690 121.948 121.223 0.057 0.000 2.418 144 L HA 0.079 4.384 4.340 -0.057 0.000 0.218 144 L C 0.383 177.278 176.870 0.042 0.000 1.125 144 L CA 0.897 55.765 54.840 0.048 0.000 0.835 144 L CB -0.028 42.056 42.059 0.042 0.000 0.953 144 L HN 0.407 nan 8.230 nan 0.000 0.454 145 K N -0.749 119.676 120.400 0.042 0.000 2.532 145 K HA 0.260 4.546 4.320 -0.057 0.000 0.265 145 K C -0.492 176.130 176.600 0.038 0.000 0.948 145 K CA -0.612 55.697 56.287 0.036 0.000 0.842 145 K CB 2.504 35.023 32.500 0.031 0.000 1.392 145 K HN -0.154 nan 8.250 nan 0.000 0.436 151 Q N 1.725 121.556 119.800 0.051 0.000 2.256 151 Q HA 0.518 4.824 4.340 -0.057 0.000 0.257 151 Q C -2.675 173.365 176.000 0.066 0.000 0.936 151 Q CA -1.628 54.214 55.803 0.065 0.000 0.903 151 Q CB 2.457 31.230 28.738 0.058 0.000 1.263 151 Q HN 0.269 nan 8.270 nan 0.000 0.440 152 P HA 0.181 nan 4.420 nan 0.000 0.287 152 P C 0.340 177.691 177.300 0.086 0.000 1.270 152 P CA -0.434 62.715 63.100 0.082 0.000 0.844 152 P CB 1.422 33.178 31.700 0.095 0.000 1.068 153 S N 0.890 116.621 115.700 0.052 0.000 2.395 153 S HA 0.063 4.499 4.470 -0.057 0.000 0.225 153 S C 0.795 175.412 174.600 0.029 0.000 1.027 153 S CA 0.863 59.084 58.200 0.034 0.000 0.965 153 S CB -0.411 62.800 63.200 0.018 0.000 0.812 153 S HN 0.445 nan 8.310 nan 0.000 0.482 154 V N -1.009 118.903 119.914 -0.003 0.000 3.126 154 V HA 0.563 4.649 4.120 -0.057 0.000 0.314 154 V C 0.032 176.081 176.094 -0.076 0.000 1.138 154 V CA -1.389 60.835 62.300 -0.127 0.000 1.034 154 V CB 1.163 32.680 31.823 -0.511 0.000 1.075 154 V HN 0.247 nan 8.190 nan 0.000 0.442 155 L N 2.707 123.803 121.223 -0.210 0.000 2.653 155 L HA 0.082 4.388 4.340 -0.057 0.000 0.288 155 L C 0.004 176.688 176.870 -0.311 0.000 1.243 155 L CA 1.031 55.538 54.840 -0.555 0.000 0.906 155 L CB 0.460 42.201 42.059 -0.530 0.000 1.154 155 L HN 0.865 nan 8.230 nan 0.000 0.498 156 Q N 3.825 123.452 119.800 -0.288 0.000 2.226 156 Q HA 0.598 4.903 4.340 -0.057 0.000 0.256 156 Q C -0.843 175.075 176.000 -0.137 0.000 0.962 156 Q CA -0.641 55.075 55.803 -0.144 0.000 0.887 156 Q CB 2.548 31.241 28.738 -0.077 0.000 1.282 156 Q HN 0.483 nan 8.270 nan 0.000 0.449 157 V N 0.896 120.766 119.914 -0.074 0.000 2.760 157 V HA 0.683 4.768 4.120 -0.057 0.000 0.309 157 V C -0.445 175.646 176.094 -0.005 0.000 1.077 157 V CA -0.918 61.349 62.300 -0.054 0.000 0.910 157 V CB 2.089 33.874 31.823 -0.065 0.000 1.008 157 V HN 0.568 nan 8.190 nan 0.000 0.424 158 V N 0.655 120.579 119.914 0.017 0.000 2.841 158 V HA 0.678 4.763 4.120 -0.057 0.000 0.310 158 V C -0.942 175.180 176.094 0.047 0.000 1.090 158 V CA -0.928 61.406 62.300 0.056 0.000 0.930 158 V CB 2.233 34.116 31.823 0.100 0.000 1.014 158 V HN 0.783 nan 8.190 nan 0.000 0.425 159 N N 3.469 122.214 118.700 0.074 0.000 2.426 159 N HA 0.773 5.479 4.740 -0.057 0.000 0.275 159 N C -0.977 174.592 175.510 0.099 0.000 1.019 159 N CA -0.186 52.900 53.050 0.060 0.000 0.941 159 N CB 1.788 40.322 38.487 0.078 0.000 1.123 159 N HN 0.717 nan 8.380 nan 0.000 0.486 160 L N 2.786 124.027 121.223 0.029 0.000 2.431 160 L HA 0.518 4.824 4.340 -0.057 0.000 0.266 160 L C -2.381 174.439 176.870 -0.082 0.000 0.978 160 L CA -1.969 52.824 54.840 -0.079 0.000 0.822 160 L CB 3.011 45.109 42.059 0.065 0.000 1.310 160 L HN 0.268 nan 8.230 nan 0.000 0.409 161 P HA 0.195 nan 4.420 nan 0.000 0.276 161 P C -0.356 176.907 177.300 -0.062 0.000 1.230 161 P CA -0.078 62.934 63.100 -0.146 0.000 0.776 161 P CB 0.960 32.517 31.700 -0.238 0.000 0.888 162 I N 2.491 123.061 120.570 -0.001 0.000 2.692 162 I HA 0.061 4.197 4.170 -0.057 0.000 0.284 162 I C 0.539 176.583 176.117 -0.123 0.000 1.159 162 I CA -0.125 61.130 61.300 -0.075 0.000 1.423 162 I CB 0.604 38.505 38.000 -0.165 0.000 1.380 162 I HN 0.067 nan 8.210 nan 0.000 0.580 163 V N 5.177 124.985 119.914 -0.177 0.000 2.513 163 V HA 0.187 4.272 4.120 -0.057 0.000 0.299 163 V C -0.298 175.668 176.094 -0.213 0.000 1.035 163 V CA -0.955 61.193 62.300 -0.255 0.000 0.889 163 V CB 1.630 33.143 31.823 -0.517 0.000 0.988 163 V HN 0.645 nan 8.190 nan 0.000 0.440 164 E N 2.633 122.728 120.200 -0.175 0.000 2.529 164 E HA -0.008 4.308 4.350 -0.057 0.000 0.259 164 E C 1.103 177.636 176.600 -0.111 0.000 0.966 164 E CA 0.192 56.518 56.400 -0.122 0.000 0.937 164 E CB 0.232 29.877 29.700 -0.092 0.000 0.923 164 E HN 0.540 nan 8.360 nan 0.000 0.468 165 R N 4.606 125.070 120.500 -0.060 0.000 2.113 165 R HA -0.173 4.132 4.340 -0.057 0.000 0.244 165 R C -0.843 175.458 176.300 0.001 0.000 1.142 165 R CA 1.790 57.883 56.100 -0.011 0.000 0.953 165 R CB -0.903 29.409 30.300 0.021 0.000 0.860 165 R HN 0.483 nan 8.270 nan 0.000 0.438 166 P HA -0.138 nan 4.420 nan 0.000 0.215 166 P C 1.320 178.624 177.300 0.007 0.000 1.157 166 P CA 1.154 64.260 63.100 0.009 0.000 0.868 166 P CB -0.007 31.694 31.700 0.001 0.000 0.788 167 V N -0.321 119.569 119.914 -0.040 0.000 2.255 167 V HA -0.319 3.766 4.120 -0.057 0.000 0.247 167 V C 2.618 178.674 176.094 -0.063 0.000 1.051 167 V CA 2.155 64.416 62.300 -0.065 0.000 1.018 167 V CB -1.619 30.104 31.823 -0.165 0.000 0.641 167 V HN 0.203 nan 8.190 nan 0.000 0.445 168 c N -0.107 118.415 118.600 -0.130 0.000 2.367 168 c HA -0.250 4.286 4.570 -0.057 0.000 0.276 168 c C 2.786 177.018 174.090 0.236 0.000 1.195 168 c CA 1.530 57.846 56.329 -0.020 0.000 1.756 168 c CB -1.115 41.378 42.510 -0.028 0.000 2.046 168 c HN 0.547 nan 8.230 nan 0.000 0.453 169 K N 0.221 120.725 120.400 0.174 0.000 2.057 169 K HA -0.140 4.146 4.320 -0.057 0.000 0.207 169 K C 1.399 178.086 176.600 0.145 0.000 1.049 169 K CA 1.569 57.957 56.287 0.168 0.000 0.931 169 K CB -0.314 32.253 32.500 0.110 0.000 0.714 169 K HN 0.446 nan 8.250 nan 0.000 0.440 170 D N 0.017 120.488 120.400 0.118 0.000 2.348 170 D HA -0.075 4.530 4.640 -0.057 0.000 0.216 170 D C 1.694 178.081 176.300 0.144 0.000 0.970 170 D CA 0.831 54.895 54.000 0.108 0.000 0.889 170 D CB 0.085 40.934 40.800 0.083 0.000 0.912 170 D HN 0.182 nan 8.370 nan 0.000 0.524 171 S N -1.863 113.962 115.700 0.208 0.000 2.528 171 S HA 0.056 4.492 4.470 -0.057 0.000 0.219 171 S C 0.962 175.697 174.600 0.225 0.000 0.985 171 S CA -0.013 58.340 58.200 0.256 0.000 0.914 171 S CB 0.510 63.962 63.200 0.420 0.000 0.776 171 S HN 0.077 nan 8.310 nan 0.000 0.526 172 T N 0.037 114.716 114.554 0.208 0.000 2.864 172 T HA 0.503 4.818 4.350 -0.057 0.000 0.299 172 T C -0.217 174.550 174.700 0.111 0.000 1.166 172 T CA -0.842 61.367 62.100 0.182 0.000 1.007 172 T CB 1.641 70.659 68.868 0.251 0.000 1.219 172 T HN 0.150 nan 8.240 nan 0.000 0.506 173 R N 1.264 121.806 120.500 0.071 0.000 2.334 173 R HA 0.329 4.635 4.340 -0.057 0.000 0.216 173 R C 0.548 176.840 176.300 -0.015 0.000 0.905 173 R CA -0.150 55.965 56.100 0.025 0.000 1.064 173 R CB 0.188 30.494 30.300 0.010 0.000 1.046 173 R HN 0.453 nan 8.270 nan 0.000 0.508 174 I N 2.062 122.616 120.570 -0.028 0.000 2.529 174 I HA 0.027 4.163 4.170 -0.057 0.000 0.284 174 I C 0.809 176.879 176.117 -0.078 0.000 1.082 174 I CA -0.193 61.029 61.300 -0.130 0.000 1.406 174 I CB 0.675 38.481 38.000 -0.323 0.000 1.405 174 I HN 0.032 nan 8.210 nan 0.000 0.548 175 R N 6.153 126.592 120.500 -0.102 0.000 2.413 175 R HA 0.156 4.462 4.340 -0.057 0.000 0.333 175 R C -0.409 175.872 176.300 -0.032 0.000 1.074 175 R CA -0.497 55.570 56.100 -0.054 0.000 0.982 175 R CB 0.091 30.352 30.300 -0.066 0.000 0.981 175 R HN 0.355 nan 8.270 nan 0.000 0.452 176 I N 3.730 124.320 120.570 0.033 0.000 2.638 176 I HA 0.090 4.226 4.170 -0.057 0.000 0.286 176 I C 1.072 177.246 176.117 0.094 0.000 1.088 176 I CA 0.263 61.622 61.300 0.099 0.000 1.397 176 I CB 1.098 39.208 38.000 0.183 0.000 1.414 176 I HN 0.715 nan 8.210 nan 0.000 0.566 177 T N -0.011 114.618 114.554 0.124 0.000 2.887 177 T HA 0.378 4.693 4.350 -0.057 0.000 0.292 177 T C 0.434 175.211 174.700 0.127 0.000 1.087 177 T CA -0.669 61.487 62.100 0.093 0.000 1.009 177 T CB 1.770 70.671 68.868 0.055 0.000 1.203 177 T HN 0.391 nan 8.240 nan 0.000 0.518 178 D N 0.409 120.861 120.400 0.087 0.000 2.310 178 D HA -0.012 4.593 4.640 -0.057 0.000 0.212 178 D C 1.177 177.536 176.300 0.098 0.000 0.965 178 D CA 0.690 54.742 54.000 0.087 0.000 0.879 178 D CB -0.105 40.711 40.800 0.026 0.000 0.921 178 D HN 0.470 nan 8.370 nan 0.000 0.510 179 N N -0.109 118.646 118.700 0.092 0.000 2.383 179 N HA 0.053 4.758 4.740 -0.057 0.000 0.192 179 N C 0.146 175.797 175.510 0.236 0.000 1.141 179 N CA 0.268 53.386 53.050 0.113 0.000 0.851 179 N CB 0.420 38.924 38.487 0.027 0.000 0.976 179 N HN 0.298 nan 8.380 nan 0.000 0.465 180 M N 0.213 119.979 119.600 0.276 0.000 2.530 180 M HA 0.458 4.904 4.480 -0.057 0.000 0.307 180 M C -1.063 175.443 176.300 0.343 0.000 1.161 180 M CA -1.069 54.404 55.300 0.289 0.000 0.903 180 M CB 2.452 35.249 32.600 0.329 0.000 1.711 180 M HN -0.071 nan 8.290 nan 0.000 0.451 181 F N 0.286 120.311 119.950 0.126 0.000 2.613 181 F HA 0.904 5.396 4.527 -0.058 0.000 0.314 181 F C -0.855 174.833 175.800 -0.186 0.000 1.075 181 F CA -1.399 56.578 58.000 -0.040 0.000 0.945 181 F CB 0.877 39.771 39.000 -0.177 0.000 1.310 181 F HN 0.822 nan 8.300 nan 0.000 0.467 182 c N 1.882 120.334 118.600 -0.246 0.000 2.562 182 c HA 1.025 5.560 4.570 -0.057 0.000 0.332 182 c C -0.459 173.482 174.090 -0.248 0.000 1.201 182 c CA -0.048 55.872 56.329 -0.683 0.000 1.803 182 c CB 0.675 42.339 42.510 -1.409 0.000 2.328 182 c HN 1.522 nan 8.230 nan 0.000 0.500 183 A N 1.462 124.200 122.820 -0.137 0.000 2.520 183 A HA 0.718 5.004 4.320 -0.057 0.000 0.298 183 A C -1.453 176.213 177.584 0.138 0.000 1.051 183 A CA -0.459 51.579 52.037 0.002 0.000 0.690 183 A CB 0.590 19.576 19.000 -0.023 0.000 1.281 183 A HN 0.897 nan 8.150 nan 0.000 0.402 184 Y N 1.200 121.611 120.300 0.184 0.000 2.314 184 Y HA 0.218 4.733 4.550 -0.058 0.000 0.334 184 Y C 1.638 177.661 175.900 0.206 0.000 1.266 184 Y CA 0.371 58.570 58.100 0.165 0.000 1.391 184 Y CB 0.977 39.489 38.460 0.088 0.000 1.306 184 Y HN 0.748 nan 8.280 nan 0.000 0.558 185 K N 1.459 122.090 120.400 0.386 0.000 2.366 185 K HA -0.044 4.241 4.320 -0.057 0.000 0.198 185 K C 0.266 176.961 176.600 0.159 0.000 1.044 185 K CA 0.220 56.682 56.287 0.291 0.000 0.973 185 K CB -0.017 32.639 32.500 0.261 0.000 0.767 185 K HN 0.582 nan 8.250 nan 0.000 0.475 186 K N 1.628 121.838 120.400 -0.316 0.000 2.432 186 K HA -0.281 4.005 4.320 -0.057 0.000 0.280 186 K C -0.020 176.374 176.600 -0.343 0.000 1.323 186 K CA 1.339 57.361 56.287 -0.442 0.000 1.130 186 K CB -0.346 31.669 32.500 -0.809 0.000 0.830 186 K HN 0.378 nan 8.250 nan 0.000 0.684 187 R N -0.731 119.680 120.500 -0.150 0.000 3.041 187 R HA 0.782 5.087 4.340 -0.057 0.000 0.254 187 R C -0.357 176.058 176.300 0.192 0.000 1.244 187 R CA -0.704 55.447 56.100 0.086 0.000 1.023 187 R CB 1.240 31.562 30.300 0.038 0.000 1.332 187 R HN 1.317 nan 8.270 nan 0.000 0.463 188 G N 0.278 109.179 108.800 0.169 0.000 2.435 188 G HA2 0.300 4.225 3.960 -0.057 0.000 0.603 188 G HA3 0.300 4.225 3.960 -0.057 0.000 0.603 188 G C -2.093 172.895 174.900 0.147 0.000 1.496 188 G CA -0.167 45.027 45.100 0.156 0.000 0.896 188 G HN 0.749 nan 8.290 nan 0.000 0.657 189 D N -0.507 119.963 120.400 0.118 0.000 2.694 189 D HA 0.733 5.339 4.640 -0.057 0.000 0.260 189 D C 0.229 176.598 176.300 0.115 0.000 1.250 189 D CA 0.566 54.637 54.000 0.119 0.000 0.763 189 D CB 1.677 42.521 40.800 0.074 0.000 1.311 189 D HN 1.253 nan 8.370 nan 0.000 0.420 190 A N 0.294 123.195 122.820 0.134 0.000 2.332 190 A HA 0.640 4.926 4.320 -0.057 0.000 0.258 190 A C 0.054 177.680 177.584 0.071 0.000 1.087 190 A CA -0.217 51.888 52.037 0.114 0.000 0.802 190 A CB 0.561 19.645 19.000 0.141 0.000 1.042 190 A HN 0.616 nan 8.150 nan 0.000 0.489 191 c N -0.203 118.443 118.600 0.078 0.000 3.336 191 c HA 0.519 5.055 4.570 -0.057 0.000 0.352 191 c C 0.158 174.301 174.090 0.089 0.000 1.567 191 c CA -0.556 55.816 56.329 0.072 0.000 1.328 191 c CB 1.090 43.641 42.510 0.068 0.000 1.922 191 c HN 0.986 nan 8.230 nan 0.000 0.439 192 E N 0.108 120.360 120.200 0.086 0.000 2.765 192 E HA 0.261 4.576 4.350 -0.057 0.000 0.256 192 E C 1.052 177.721 176.600 0.115 0.000 0.935 192 E CA 1.716 58.175 56.400 0.099 0.000 0.954 192 E CB 0.040 29.788 29.700 0.081 0.000 0.908 192 E HN 1.273 nan 8.360 nan 0.000 0.500 193 G N 4.494 113.377 108.800 0.138 0.000 2.232 193 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.226 193 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.226 193 G C 0.660 175.666 174.900 0.177 0.000 0.996 193 G CA 0.247 45.439 45.100 0.152 0.000 0.626 193 G HN 0.633 nan 8.290 nan 0.000 0.509 194 D N 1.146 121.643 120.400 0.162 0.000 2.333 194 D HA 0.189 4.795 4.640 -0.057 0.000 0.208 194 D C 1.466 177.869 176.300 0.171 0.000 0.984 194 D CA 0.804 54.899 54.000 0.158 0.000 0.873 194 D CB 0.001 40.881 40.800 0.133 0.000 0.935 194 D HN 0.378 nan 8.370 nan 0.000 0.521 195 S N -0.340 115.475 115.700 0.191 0.000 2.631 195 S HA 0.152 4.588 4.470 -0.057 0.000 0.311 195 S C 1.633 176.299 174.600 0.111 0.000 1.254 195 S CA 0.958 59.286 58.200 0.214 0.000 1.039 195 S CB 0.471 63.859 63.200 0.314 0.000 0.753 195 S HN 0.500 nan 8.310 nan 0.000 0.494 196 G N 2.112 110.959 108.800 0.078 0.000 2.220 196 G HA2 -0.243 3.683 3.960 -0.057 0.000 0.269 196 G HA3 -0.243 3.683 3.960 -0.057 0.000 0.269 196 G C 0.494 175.483 174.900 0.149 0.000 0.977 196 G CA 0.301 45.444 45.100 0.072 0.000 0.634 196 G HN 1.199 nan 8.290 nan 0.000 0.539 197 G N 0.580 109.484 108.800 0.174 0.000 2.667 197 G HA2 0.539 4.464 3.960 -0.057 0.000 0.250 197 G HA3 0.539 4.464 3.960 -0.057 0.000 0.250 197 G C -2.043 172.993 174.900 0.227 0.000 1.212 197 G CA -0.092 45.120 45.100 0.187 0.000 0.874 197 G HN 0.392 nan 8.290 nan 0.000 0.561 198 P HA 0.322 nan 4.420 nan 0.000 0.298 198 P C -1.434 176.014 177.300 0.247 0.000 1.314 198 P CA -0.688 62.552 63.100 0.234 0.000 0.854 198 P CB 1.566 33.386 31.700 0.201 0.000 1.019 199 F N 4.394 124.417 119.950 0.122 0.000 2.361 199 F HA 0.459 4.952 4.527 -0.057 0.000 0.364 199 F C -0.985 174.868 175.800 0.088 0.000 1.120 199 F CA -0.499 57.521 58.000 0.033 0.000 1.102 199 F CB 0.765 39.666 39.000 -0.165 0.000 1.183 199 F HN 0.047 nan 8.300 nan 0.000 0.476 200 V N 7.462 127.246 119.914 -0.218 0.000 2.864 200 V HA 0.604 4.690 4.120 -0.057 0.000 0.314 200 V C -0.577 175.512 176.094 -0.008 0.000 1.073 200 V CA -0.754 61.547 62.300 0.001 0.000 0.956 200 V CB 2.341 34.215 31.823 0.084 0.000 1.023 200 V HN 0.826 nan 8.190 nan 0.000 0.435 201 M N 3.990 123.668 119.600 0.131 0.000 2.501 201 M HA 0.506 4.952 4.480 -0.057 0.000 0.293 201 M C -1.004 175.230 176.300 -0.110 0.000 1.192 201 M CA -0.561 54.753 55.300 0.024 0.000 0.886 201 M CB 2.494 35.092 32.600 -0.004 0.000 1.710 201 M HN 0.387 nan 8.290 nan 0.000 0.457 202 K N 1.257 121.363 120.400 -0.491 0.000 2.263 202 K HA 0.384 4.670 4.320 -0.057 0.000 0.272 202 K C 0.122 176.491 176.600 -0.385 0.000 1.033 202 K CA -0.083 55.710 56.287 -0.823 0.000 0.884 202 K CB 1.532 33.102 32.500 -1.551 0.000 1.107 202 K HN 0.776 nan 8.250 nan 0.000 0.460 203 S N 3.452 119.043 115.700 -0.181 0.000 2.138 203 S HA -0.191 4.244 4.470 -0.057 0.000 0.186 203 S C 0.798 175.312 174.600 -0.142 0.000 1.409 203 S CA 1.550 59.693 58.200 -0.096 0.000 2.447 203 S CB -0.181 63.055 63.200 0.060 0.000 0.289 203 S HN 1.017 nan 8.310 nan 0.000 0.349 204 N N 1.892 120.582 118.700 -0.016 0.000 2.244 204 N HA -0.301 4.405 4.740 -0.057 0.000 0.237 204 N C -0.188 175.313 175.510 -0.016 0.000 1.246 204 N CA 1.453 54.504 53.050 0.002 0.000 0.797 204 N CB -2.327 36.187 38.487 0.044 0.000 1.197 204 N HN 0.580 nan 8.380 nan 0.000 0.608 205 N N -2.056 116.606 118.700 -0.063 0.000 2.696 205 N HA -0.239 4.467 4.740 -0.057 0.000 0.249 205 N C -0.599 174.829 175.510 -0.137 0.000 1.090 205 N CA 1.323 54.297 53.050 -0.125 0.000 0.716 205 N CB -1.110 37.328 38.487 -0.081 0.000 1.020 205 N HN 0.697 nan 8.380 nan 0.000 0.548 206 R N -1.163 119.279 120.500 -0.097 0.000 2.643 206 R HA 0.413 4.719 4.340 -0.057 0.000 0.272 206 R C -0.196 175.960 176.300 -0.240 0.000 0.995 206 R CA -0.533 55.495 56.100 -0.119 0.000 1.032 206 R CB 0.719 30.931 30.300 -0.147 0.000 1.126 206 R HN 0.080 nan 8.270 nan 0.000 0.505 207 W N 1.485 122.638 121.300 -0.245 0.000 2.361 207 W HA 0.289 4.919 4.660 -0.051 0.000 0.309 207 W C -0.680 175.492 176.519 -0.579 0.000 1.122 207 W CA -0.010 57.157 57.345 -0.297 0.000 1.208 207 W CB 0.677 29.957 29.460 -0.299 0.000 1.246 207 W HN 0.374 nan 8.180 nan 0.000 0.490 208 Y N 1.700 121.981 120.300 -0.031 0.000 2.364 208 Y HA 0.208 4.724 4.550 -0.056 0.000 0.340 208 Y C 0.210 176.080 175.900 -0.051 0.000 0.975 208 Y CA -1.262 56.795 58.100 -0.071 0.000 1.089 208 Y CB 1.779 40.208 38.460 -0.052 0.000 1.192 208 Y HN 0.302 nan 8.280 nan 0.000 0.454 209 Q N 3.736 123.576 119.800 0.067 0.000 2.344 209 Q HA 0.172 4.478 4.340 -0.057 0.000 0.253 209 Q C 0.110 176.241 176.000 0.218 0.000 1.050 209 Q CA -0.260 55.603 55.803 0.100 0.000 0.912 209 Q CB 0.584 29.349 28.738 0.046 0.000 1.258 209 Q HN 0.756 nan 8.270 nan 0.000 0.443 210 M N 1.802 121.569 119.600 0.279 0.000 2.447 210 M HA 0.256 4.702 4.480 -0.057 0.000 0.266 210 M C 0.803 177.347 176.300 0.407 0.000 1.120 210 M CA 0.604 56.069 55.300 0.276 0.000 1.166 210 M CB -0.222 32.490 32.600 0.186 0.000 1.349 210 M HN 0.530 nan 8.290 nan 0.000 0.463 211 G N 0.204 109.320 108.800 0.527 0.000 2.569 211 G HA2 0.745 4.670 3.960 -0.057 0.000 0.300 211 G HA3 0.745 4.670 3.960 -0.057 0.000 0.300 211 G C -1.278 173.839 174.900 0.362 0.000 1.269 211 G CA -0.544 44.825 45.100 0.447 0.000 0.959 211 G HN 0.140 nan 8.290 nan 0.000 0.478 212 I N 0.439 121.192 120.570 0.304 0.000 2.509 212 I HA 0.252 4.387 4.170 -0.057 0.000 0.293 212 I C -0.026 176.274 176.117 0.305 0.000 1.020 212 I CA -1.086 60.390 61.300 0.293 0.000 1.088 212 I CB 2.435 40.566 38.000 0.217 0.000 1.267 212 I HN 0.104 nan 8.210 nan 0.000 0.430 213 V N 4.906 125.006 119.914 0.310 0.000 2.458 213 V HA -0.008 4.078 4.120 -0.057 0.000 0.287 213 V C 0.761 176.924 176.094 0.115 0.000 1.009 213 V CA 0.748 63.131 62.300 0.139 0.000 1.091 213 V CB 0.634 32.572 31.823 0.191 0.000 0.960 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 4.739 120.418 115.700 -0.035 0.000 3.249 214 S HA 0.345 4.781 4.470 -0.057 0.000 0.237 214 S C -0.040 174.671 174.600 0.184 0.000 1.007 214 S CA -0.051 58.271 58.200 0.203 0.000 0.811 214 S CB 0.547 63.886 63.200 0.232 0.000 0.832 214 S HN 0.878 nan 8.310 nan 0.000 0.573 215 W N 0.094 121.327 121.300 -0.112 0.000 2.961 215 W HA 0.662 5.287 4.660 -0.058 0.000 0.368 215 W C -0.531 175.973 176.519 -0.025 0.000 1.213 215 W CA -0.494 56.788 57.345 -0.105 0.000 1.173 215 W CB 0.355 29.734 29.460 -0.136 0.000 1.487 215 W HN 0.518 nan 8.180 nan 0.000 0.585 216 G N 0.238 109.186 108.800 0.247 0.000 2.466 216 G HA2 0.463 4.388 3.960 -0.057 0.000 0.291 216 G HA3 0.463 4.388 3.960 -0.057 0.000 0.291 216 G C -2.045 173.016 174.900 0.268 0.000 1.460 216 G CA -0.858 44.309 45.100 0.113 0.000 0.791 216 G HN 0.504 nan 8.290 nan 0.000 0.505 220 c N 1.251 119.870 118.600 0.032 0.000 3.163 220 c HA 0.800 5.335 4.570 -0.057 0.000 0.228 220 c C 0.206 174.307 174.090 0.017 0.000 1.593 220 c CA -0.701 55.645 56.329 0.028 0.000 1.489 220 c CB -1.811 40.723 42.510 0.039 0.000 2.294 220 c HN 0.566 nan 8.230 nan 0.000 0.508 221 R N 0.042 120.520 120.500 -0.037 0.000 2.833 221 R HA 0.121 4.426 4.340 -0.057 0.000 0.259 221 R C -2.117 174.132 176.300 -0.086 0.000 1.047 221 R CA -0.660 55.415 56.100 -0.042 0.000 0.916 221 R CB 0.729 31.014 30.300 -0.025 0.000 1.259 221 R HN 0.194 nan 8.270 nan 0.000 0.482 222 D N 0.460 120.825 120.400 -0.059 0.000 2.493 222 D HA 0.225 4.830 4.640 -0.057 0.000 0.240 222 D C 1.305 177.539 176.300 -0.111 0.000 1.142 222 D CA 2.317 56.274 54.000 -0.072 0.000 0.872 222 D CB 0.520 41.303 40.800 -0.028 0.000 1.173 222 D HN 0.729 nan 8.370 nan 0.000 0.467 223 G N 1.863 110.550 108.800 -0.189 0.000 2.168 223 G HA2 -0.269 3.656 3.960 -0.057 0.000 0.257 223 G HA3 -0.269 3.656 3.960 -0.057 0.000 0.257 223 G C 0.191 174.934 174.900 -0.262 0.000 0.997 223 G CA 0.304 45.296 45.100 -0.180 0.000 0.708 223 G HN 0.388 nan 8.290 nan 0.000 0.520 224 K N -0.792 119.354 120.400 -0.424 0.000 2.267 224 K HA 0.748 5.034 4.320 -0.057 0.000 0.246 224 K C -0.725 175.481 176.600 -0.656 0.000 0.954 224 K CA -0.684 55.424 56.287 -0.299 0.000 0.824 224 K CB 1.707 34.158 32.500 -0.082 0.000 1.167 224 K HN 0.200 nan 8.250 nan 0.000 0.431 225 Y N -1.410 118.865 120.300 -0.042 0.000 2.545 225 Y HA 0.422 4.937 4.550 -0.058 0.000 0.348 225 Y C 0.831 176.550 175.900 -0.302 0.000 1.002 225 Y CA -1.162 56.829 58.100 -0.181 0.000 1.039 225 Y CB 1.852 40.121 38.460 -0.317 0.000 1.271 225 Y HN 0.697 nan 8.280 nan 0.000 0.467 226 G N 1.115 109.836 108.800 -0.132 0.000 2.432 226 G HA2 0.417 4.343 3.960 -0.057 0.000 0.257 226 G HA3 0.417 4.343 3.960 -0.057 0.000 0.257 226 G C -1.390 173.069 174.900 -0.735 0.000 1.238 226 G CA -0.087 44.809 45.100 -0.340 0.000 0.838 226 G HN 0.331 nan 8.290 nan 0.000 0.547 227 F N 0.483 119.843 119.950 -0.982 0.000 2.443 227 F HA 0.541 5.034 4.527 -0.058 0.000 0.335 227 F C -0.441 174.674 175.800 -1.143 0.000 1.104 227 F CA -0.407 56.988 58.000 -1.009 0.000 1.013 227 F CB 2.070 40.214 39.000 -1.428 0.000 1.136 227 F HN 0.343 nan 8.300 nan 0.000 0.470 228 Y N 0.081 120.032 120.300 -0.583 0.000 2.425 228 Y HA 0.365 4.879 4.550 -0.059 0.000 0.344 228 Y C 0.191 175.857 175.900 -0.390 0.000 0.969 228 Y CA -1.460 56.284 58.100 -0.593 0.000 1.052 228 Y CB 1.564 39.325 38.460 -1.165 0.000 1.215 228 Y HN 0.440 nan 8.280 nan 0.000 0.451 229 T N 2.983 117.562 114.554 0.041 0.000 2.908 229 T HA -0.104 4.211 4.350 -0.057 0.000 0.301 229 T C -0.091 174.752 174.700 0.239 0.000 1.019 229 T CA 0.232 62.421 62.100 0.149 0.000 1.152 229 T CB -0.213 68.754 68.868 0.165 0.000 0.966 229 T HN 0.469 nan 8.240 nan 0.000 0.540 230 H N 4.354 123.552 119.070 0.214 0.000 3.067 230 H HA 0.184 4.705 4.556 -0.057 0.000 0.265 230 H C 0.988 176.460 175.328 0.239 0.000 1.234 230 H CA -0.638 55.598 56.048 0.315 0.000 1.452 230 H CB -0.114 29.813 29.762 0.275 0.000 1.527 230 H HN 0.399 nan 8.280 nan 0.000 0.486 231 V N 5.919 126.103 119.914 0.449 0.000 2.343 231 V HA -0.278 3.807 4.120 -0.057 0.000 0.247 231 V C 2.194 178.507 176.094 0.365 0.000 1.051 231 V CA 1.863 64.374 62.300 0.352 0.000 1.036 231 V CB -0.866 31.141 31.823 0.308 0.000 0.654 231 V HN 0.628 nan 8.190 nan 0.000 0.451 232 F N 1.375 121.542 119.950 0.363 0.000 2.161 232 F HA -0.162 4.331 4.527 -0.058 0.000 0.300 232 F C 2.539 178.423 175.800 0.139 0.000 1.089 232 F CA 1.610 59.755 58.000 0.241 0.000 1.282 232 F CB -0.370 38.773 39.000 0.239 0.000 1.010 232 F HN -0.017 nan 8.300 nan 0.000 0.485 233 R N 0.403 120.779 120.500 -0.207 0.000 2.152 233 R HA -0.084 4.222 4.340 -0.057 0.000 0.232 233 R C 1.795 177.941 176.300 -0.256 0.000 1.117 233 R CA 1.446 57.286 56.100 -0.434 0.000 0.981 233 R CB -0.694 29.356 30.300 -0.417 0.000 0.870 233 R HN 0.391 nan 8.270 nan 0.000 0.451 234 L N 0.098 121.282 121.223 -0.066 0.000 2.667 234 L HA 0.159 4.465 4.340 -0.057 0.000 0.232 234 L C 1.874 178.840 176.870 0.160 0.000 1.138 234 L CA -0.130 54.757 54.840 0.080 0.000 0.921 234 L CB 0.089 42.206 42.059 0.097 0.000 1.180 234 L HN -0.126 nan 8.230 nan 0.000 0.487 235 K N 1.975 122.368 120.400 -0.011 0.000 2.152 235 K HA -0.192 4.093 4.320 -0.057 0.000 0.206 235 K C 2.366 178.978 176.600 0.020 0.000 1.048 235 K CA 1.955 58.258 56.287 0.027 0.000 0.933 235 K CB -0.083 32.415 32.500 -0.003 0.000 0.721 235 K HN 0.214 nan 8.250 nan 0.000 0.447 236 K N -0.164 120.229 120.400 -0.012 0.000 2.057 236 K HA -0.156 4.130 4.320 -0.057 0.000 0.207 236 K C 1.884 178.519 176.600 0.059 0.000 1.049 236 K CA 1.568 57.860 56.287 0.009 0.000 0.931 236 K CB -1.483 31.016 32.500 -0.001 0.000 0.714 236 K HN 0.588 nan 8.250 nan 0.000 0.440 237 W N 0.839 122.131 121.300 -0.012 0.000 2.363 237 W HA -0.056 4.569 4.660 -0.059 0.000 0.296 237 W C 1.648 178.145 176.519 -0.038 0.000 1.212 237 W CA 1.552 58.888 57.345 -0.015 0.000 1.260 237 W CB -0.043 29.448 29.460 0.051 0.000 1.131 237 W HN 0.245 nan 8.180 nan 0.000 0.530 238 I N 0.326 120.868 120.570 -0.047 0.000 2.179 238 I HA -0.335 3.800 4.170 -0.057 0.000 0.242 238 I C 2.563 178.413 176.117 -0.445 0.000 1.088 238 I CA 1.331 62.434 61.300 -0.328 0.000 1.357 238 I CB -0.768 37.197 38.000 -0.058 0.000 1.051 238 I HN -0.023 nan 8.210 nan 0.000 0.409 239 Q N 0.860 120.501 119.800 -0.265 0.000 2.230 239 Q HA -0.123 4.183 4.340 -0.057 0.000 0.202 239 Q C 2.058 177.868 176.000 -0.316 0.000 0.963 239 Q CA 1.254 56.899 55.803 -0.264 0.000 0.866 239 Q CB -0.112 28.541 28.738 -0.142 0.000 0.931 239 Q HN 0.432 nan 8.270 nan 0.000 0.452 240 K N -0.494 119.710 120.400 -0.326 0.000 1.991 240 K HA -0.111 4.175 4.320 -0.057 0.000 0.212 240 K C 2.054 178.394 176.600 -0.433 0.000 1.049 240 K CA 1.536 57.630 56.287 -0.320 0.000 0.932 240 K CB -0.226 32.122 32.500 -0.254 0.000 0.717 240 K HN 0.021 nan 8.250 nan 0.000 0.441 241 V N 1.655 121.185 119.914 -0.640 0.000 2.324 241 V HA -0.276 3.809 4.120 -0.057 0.000 0.250 241 V C 2.230 177.999 176.094 -0.543 0.000 1.060 241 V CA 1.783 63.716 62.300 -0.612 0.000 1.042 241 V CB -0.361 30.854 31.823 -1.014 0.000 0.650 241 V HN 0.280 nan 8.190 nan 0.000 0.450 242 I N -0.345 119.800 120.570 -0.708 0.000 2.286 242 I HA -0.159 3.976 4.170 -0.057 0.000 0.245 242 I C 2.131 178.047 176.117 -0.335 0.000 1.104 242 I CA 1.324 62.186 61.300 -0.730 0.000 1.397 242 I CB -0.353 37.110 38.000 -0.895 0.000 1.072 242 I HN 0.258 nan 8.210 nan 0.000 0.417 243 D N 0.096 120.310 120.400 -0.311 0.000 2.218 243 D HA -0.238 4.368 4.640 -0.057 0.000 0.204 243 D C 2.044 178.198 176.300 -0.242 0.000 0.976 243 D CA 1.015 54.885 54.000 -0.216 0.000 0.853 243 D CB -0.077 40.606 40.800 -0.195 0.000 0.939 243 D HN 0.405 nan 8.370 nan 0.000 0.481 244 Q N -1.235 118.337 119.800 -0.380 0.000 2.402 244 Q HA 0.041 4.347 4.340 -0.057 0.000 0.206 244 Q C 0.237 175.764 176.000 -0.788 0.000 0.919 244 Q CA 0.490 55.909 55.803 -0.641 0.000 0.923 244 Q CB 0.247 28.427 28.738 -0.930 0.000 1.048 244 Q HN 0.201 nan 8.270 nan 0.000 0.515 245 F N -0.172 119.742 119.950 -0.060 0.000 2.811 245 F HA 0.383 4.876 4.527 -0.057 0.000 0.342 245 F C 0.874 176.797 175.800 0.205 0.000 1.203 245 F CA -0.368 57.677 58.000 0.075 0.000 1.173 245 F CB 0.760 39.796 39.000 0.061 0.000 1.094 245 F HN 0.116 nan 8.300 nan 0.000 0.510 246 G N 0.000 108.940 108.800 0.234 0.000 5.446 246 G HA2 0.000 3.926 3.960 -0.057 0.000 0.244 246 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 246 G CA 0.000 45.234 45.100 0.223 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925