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 1ncd_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLEWMGW DATA SEQUENCE ITNTGEPTYG EEFKGRFAFS LETSASTANL QLKNEDKATF FcARGEDNFS DATA SEQUENCE DYWGQGTTLT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.932 176.000 -0.113 0.000 1.003 1 Q CA 0.000 55.746 55.803 -0.094 0.000 1.022 1 Q CB 0.000 28.661 28.738 -0.128 0.000 1.108 2 I N 2.553 122.992 120.570 -0.218 0.000 2.336 2 I HA 0.440 4.610 4.170 0.000 0.000 0.292 2 I C -0.840 175.226 176.117 -0.084 0.000 0.991 2 I CA -0.540 60.675 61.300 -0.141 0.000 1.227 2 I CB 1.333 39.133 38.000 -0.333 0.000 1.366 2 I HN 0.239 nan 8.210 nan 0.000 0.466 3 Q N 7.998 127.810 119.800 0.020 0.000 2.347 3 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 3 Q C -1.244 174.806 176.000 0.084 0.000 1.064 3 Q CA -0.674 55.151 55.803 0.037 0.000 0.800 3 Q CB 3.102 31.849 28.738 0.014 0.000 1.304 3 Q HN 0.564 nan 8.270 nan 0.000 0.438 4 L N 1.478 122.761 121.223 0.100 0.000 2.446 4 L HA 0.570 4.910 4.340 0.000 0.000 0.268 4 L C -0.527 176.403 176.870 0.100 0.000 0.975 4 L CA -0.957 53.949 54.840 0.109 0.000 0.848 4 L CB 1.988 44.127 42.059 0.132 0.000 1.225 4 L HN 0.233 nan 8.230 nan 0.000 0.410 5 V N 2.939 122.898 119.914 0.074 0.000 2.532 5 V HA 0.442 4.562 4.120 0.000 0.000 0.295 5 V C -0.069 176.076 176.094 0.084 0.000 1.041 5 V CA -0.298 62.045 62.300 0.071 0.000 0.926 5 V CB 2.142 33.991 31.823 0.042 0.000 0.992 5 V HN 0.762 nan 8.190 nan 0.000 0.457 6 Q N 1.016 120.873 119.800 0.096 0.000 2.418 6 Q HA 0.545 4.885 4.340 0.000 0.000 0.276 6 Q C -0.128 175.923 176.000 0.085 0.000 1.081 6 Q CA -0.684 55.190 55.803 0.117 0.000 0.864 6 Q CB 2.135 30.964 28.738 0.152 0.000 1.384 6 Q HN 0.913 nan 8.270 nan 0.000 0.467 7 S N -0.712 115.041 115.700 0.088 0.000 2.596 7 S HA 0.405 4.875 4.470 0.000 0.000 0.260 7 S C 0.471 175.097 174.600 0.043 0.000 1.336 7 S CA -0.492 57.742 58.200 0.056 0.000 0.993 7 S CB 0.348 63.578 63.200 0.050 0.000 0.923 7 S HN 0.691 nan 8.310 nan 0.000 0.567 8 G N 0.821 109.637 108.800 0.025 0.000 2.527 8 G HA2 0.489 4.449 3.960 0.000 0.000 0.248 8 G HA3 0.489 4.449 3.960 0.000 0.000 0.248 8 G C -2.398 172.512 174.900 0.016 0.000 1.231 8 G CA -1.382 43.727 45.100 0.015 0.000 0.838 8 G HN 0.666 nan 8.290 nan 0.000 0.570 9 P HA 0.221 nan 4.420 nan 0.000 0.271 9 P C -0.604 176.704 177.300 0.012 0.000 1.218 9 P CA 0.024 63.133 63.100 0.014 0.000 0.780 9 P CB 1.659 33.360 31.700 0.001 0.000 0.901 10 E N 0.585 120.800 120.200 0.024 0.000 2.256 10 E HA 0.466 4.816 4.350 0.000 0.000 0.267 10 E C -1.141 175.478 176.600 0.031 0.000 0.892 10 E CA -1.042 55.370 56.400 0.021 0.000 0.775 10 E CB 1.581 31.292 29.700 0.018 0.000 1.207 10 E HN 0.246 nan 8.360 nan 0.000 0.420 11 L N 3.355 124.598 121.223 0.033 0.000 2.287 11 L HA 0.434 4.774 4.340 0.000 0.000 0.287 11 L C -1.370 175.539 176.870 0.065 0.000 1.022 11 L CA -0.221 54.656 54.840 0.061 0.000 0.814 11 L CB 0.462 42.568 42.059 0.078 0.000 1.217 11 L HN 0.277 nan 8.230 nan 0.000 0.420 12 K N 4.480 124.923 120.400 0.072 0.000 2.464 12 K HA 0.373 4.693 4.320 0.000 0.000 0.253 12 K C -1.105 175.536 176.600 0.068 0.000 0.933 12 K CA -0.770 55.548 56.287 0.052 0.000 0.801 12 K CB 2.431 34.945 32.500 0.024 0.000 1.271 12 K HN 0.551 nan 8.250 nan 0.000 0.430 13 K N 2.389 122.821 120.400 0.053 0.000 2.144 13 K HA 0.324 4.644 4.320 0.000 0.000 0.270 13 K C -2.322 174.295 176.600 0.028 0.000 1.005 13 K CA -1.649 54.667 56.287 0.048 0.000 0.932 13 K CB 0.627 33.149 32.500 0.037 0.000 1.021 13 K HN 0.089 nan 8.250 nan 0.000 0.462 14 P HA -0.050 nan 4.420 nan 0.000 0.256 14 P C 0.028 177.327 177.300 -0.003 0.000 1.173 14 P CA 1.099 64.207 63.100 0.013 0.000 0.768 14 P CB 0.456 32.164 31.700 0.014 0.000 0.758 15 G N 2.363 111.153 108.800 -0.016 0.000 2.380 15 G HA2 -0.160 3.800 3.960 0.000 0.000 0.197 15 G HA3 -0.160 3.800 3.960 0.000 0.000 0.197 15 G C 0.252 175.127 174.900 -0.041 0.000 1.001 15 G CA -0.417 44.666 45.100 -0.030 0.000 0.668 15 G HN 0.497 nan 8.290 nan 0.000 0.483 16 E N 0.457 120.636 120.200 -0.034 0.000 2.605 16 E HA 0.556 4.906 4.350 0.000 0.000 0.255 16 E C -0.082 176.477 176.600 -0.069 0.000 1.369 16 E CA 0.447 56.821 56.400 -0.042 0.000 1.017 16 E CB 0.462 30.146 29.700 -0.026 0.000 1.086 16 E HN 0.134 nan 8.360 nan 0.000 0.605 17 T N 0.310 114.821 114.554 -0.073 0.000 2.887 17 T HA 0.496 4.846 4.350 0.000 0.000 0.288 17 T C -1.382 173.264 174.700 -0.090 0.000 1.021 17 T CA -0.620 61.420 62.100 -0.101 0.000 1.000 17 T CB 1.608 70.419 68.868 -0.094 0.000 1.034 17 T HN 0.158 nan 8.240 nan 0.000 0.467 18 V N 2.811 122.655 119.914 -0.118 0.000 2.668 18 V HA 0.615 4.735 4.120 0.000 0.000 0.304 18 V C -1.333 174.685 176.094 -0.127 0.000 1.071 18 V CA -0.764 61.474 62.300 -0.102 0.000 0.894 18 V CB 1.872 33.639 31.823 -0.092 0.000 1.008 18 V HN 0.792 nan 8.190 nan 0.000 0.425 19 K N 6.841 127.186 120.400 -0.093 0.000 2.367 19 K HA 0.598 4.918 4.320 0.000 0.000 0.263 19 K C -1.019 175.539 176.600 -0.070 0.000 1.000 19 K CA -0.571 55.661 56.287 -0.091 0.000 0.891 19 K CB 1.185 33.653 32.500 -0.054 0.000 1.117 19 K HN 0.707 nan 8.250 nan 0.000 0.443 20 I N 2.505 123.010 120.570 -0.109 0.000 2.342 20 I HA 0.120 4.290 4.170 0.000 0.000 0.291 20 I C 0.127 176.268 176.117 0.039 0.000 1.010 20 I CA -0.318 60.954 61.300 -0.047 0.000 1.308 20 I CB 1.845 39.782 38.000 -0.106 0.000 1.400 20 I HN 0.489 nan 8.210 nan 0.000 0.488 21 S N 4.879 120.644 115.700 0.108 0.000 2.525 21 S HA 0.359 4.829 4.470 0.000 0.000 0.290 21 S C -0.757 173.977 174.600 0.223 0.000 1.152 21 S CA -0.505 57.786 58.200 0.151 0.000 1.072 21 S CB 1.366 64.615 63.200 0.081 0.000 1.027 21 S HN 0.747 nan 8.310 nan 0.000 0.500 22 c N 5.574 124.322 118.600 0.246 0.000 2.534 22 c HA 0.485 5.055 4.570 0.000 0.000 0.309 22 c C -0.678 173.464 174.090 0.087 0.000 1.072 22 c CA -0.902 55.532 56.329 0.175 0.000 1.441 22 c CB -1.082 41.510 42.510 0.138 0.000 1.906 22 c HN 0.863 nan 8.230 nan 0.000 0.429 23 K N 4.364 124.787 120.400 0.038 0.000 2.267 23 K HA 0.581 4.901 4.320 0.000 0.000 0.282 23 K C 0.187 176.760 176.600 -0.046 0.000 1.078 23 K CA 0.105 56.367 56.287 -0.043 0.000 0.903 23 K CB 1.394 33.868 32.500 -0.042 0.000 1.111 23 K HN 0.771 nan 8.250 nan 0.000 0.475 24 A N 2.251 125.002 122.820 -0.113 0.000 2.310 24 A HA 0.474 4.795 4.320 0.000 0.000 0.299 24 A C -0.201 177.298 177.584 -0.141 0.000 1.147 24 A CA -0.334 51.687 52.037 -0.027 0.000 0.818 24 A CB 1.189 20.267 19.000 0.130 0.000 1.096 24 A HN 0.593 nan 8.150 nan 0.000 0.495 25 S N 0.357 116.036 115.700 -0.035 0.000 2.651 25 S HA 0.694 5.164 4.470 0.000 0.000 0.279 25 S C 0.820 175.422 174.600 0.003 0.000 1.148 25 S CA 0.688 58.838 58.200 -0.083 0.000 0.837 25 S CB 1.173 64.344 63.200 -0.048 0.000 1.138 25 S HN 2.592 nan 8.310 nan 0.000 0.478 26 G N 0.739 109.520 108.800 -0.033 0.000 2.458 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 26 G C 0.047 174.995 174.900 0.080 0.000 1.113 26 G CA 1.044 46.155 45.100 0.019 0.000 0.655 26 G HN 1.601 nan 8.290 nan 0.000 0.513 27 Y N -0.212 120.084 120.300 -0.007 0.000 2.782 27 Y HA 0.822 5.372 4.550 0.000 0.000 0.329 27 Y C 0.278 176.245 175.900 0.112 0.000 1.192 27 Y CA -0.581 57.536 58.100 0.030 0.000 1.216 27 Y CB 0.359 38.802 38.460 -0.029 0.000 1.447 27 Y HN 0.080 nan 8.280 nan 0.000 0.616 28 T N 2.306 116.993 114.554 0.222 0.000 2.770 28 T HA 0.166 4.516 4.350 0.000 0.000 0.297 28 T C 0.233 175.069 174.700 0.228 0.000 0.997 28 T CA -0.366 61.813 62.100 0.132 0.000 0.949 28 T CB 0.308 69.286 68.868 0.183 0.000 0.941 28 T HN 0.620 nan 8.240 nan 0.000 0.457 29 F N 3.680 123.533 119.950 -0.162 0.000 2.087 29 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 29 F C 2.468 178.335 175.800 0.112 0.000 1.100 29 F CA 1.859 59.823 58.000 -0.060 0.000 1.226 29 F CB -0.871 38.051 39.000 -0.129 0.000 0.983 29 F HN 0.535 nan 8.300 nan 0.000 0.479 30 T N -0.450 114.180 114.554 0.126 0.000 2.897 30 T HA -0.199 4.151 4.350 0.000 0.000 0.271 30 T C 1.664 176.353 174.700 -0.018 0.000 1.084 30 T CA 1.429 63.540 62.100 0.018 0.000 1.123 30 T CB -0.309 68.594 68.868 0.057 0.000 0.865 30 T HN 0.185 nan 8.240 nan 0.000 0.496 31 N N -0.096 118.624 118.700 0.032 0.000 2.236 31 N HA 0.117 4.857 4.740 0.000 0.000 0.196 31 N C -1.165 174.069 175.510 -0.461 0.000 1.114 31 N CA 0.081 53.034 53.050 -0.161 0.000 0.859 31 N CB 0.461 38.861 38.487 -0.146 0.000 0.982 31 N HN 0.397 nan 8.380 nan 0.000 0.493 32 Y N -0.604 119.747 120.300 0.084 0.000 2.307 32 Y HA 0.449 4.999 4.550 -0.000 0.000 0.323 32 Y C 0.743 176.632 175.900 -0.018 0.000 1.100 32 Y CA -1.186 56.961 58.100 0.078 0.000 1.140 32 Y CB 1.152 39.641 38.460 0.048 0.000 1.159 32 Y HN -0.180 nan 8.280 nan 0.000 0.436 33 G N 2.742 111.655 108.800 0.188 0.000 2.684 33 G HA2 0.357 4.317 3.960 0.000 0.000 0.255 33 G HA3 0.357 4.317 3.960 0.000 0.000 0.255 33 G C -0.262 174.557 174.900 -0.135 0.000 1.219 33 G CA -0.559 44.428 45.100 -0.187 0.000 0.901 33 G HN 0.365 nan 8.290 nan 0.000 0.548 34 M N 0.851 120.154 119.600 -0.495 0.000 2.363 34 M HA 0.330 4.811 4.480 0.000 0.000 0.343 34 M C -0.555 175.583 176.300 -0.270 0.000 1.165 34 M CA -0.914 54.163 55.300 -0.370 0.000 1.046 34 M CB 1.554 33.845 32.600 -0.515 0.000 1.648 34 M HN 0.370 nan 8.290 nan 0.000 0.452 35 N N 1.719 120.272 118.700 -0.244 0.000 2.405 35 N HA 0.441 5.181 4.740 0.000 0.000 0.299 35 N C -1.695 173.507 175.510 -0.513 0.000 1.075 35 N CA -0.147 52.827 53.050 -0.127 0.000 0.884 35 N CB 1.194 39.681 38.487 -0.002 0.000 1.194 35 N HN 0.497 nan 8.380 nan 0.000 0.491 36 W N 1.285 122.389 121.300 -0.326 0.000 2.417 36 W HA 0.565 5.225 4.660 -0.000 0.000 0.315 36 W C -0.403 176.030 176.519 -0.144 0.000 1.045 36 W CA -0.608 56.562 57.345 -0.292 0.000 1.221 36 W CB 1.219 30.350 29.460 -0.548 0.000 1.309 36 W HN -0.022 nan 8.180 nan 0.000 0.453 37 V N 3.457 123.558 119.914 0.313 0.000 2.815 37 V HA 0.448 4.568 4.120 0.000 0.000 0.314 37 V C -0.418 175.910 176.094 0.391 0.000 1.064 37 V CA -1.473 61.030 62.300 0.338 0.000 0.952 37 V CB 2.056 34.118 31.823 0.398 0.000 1.020 37 V HN 0.349 nan 8.190 nan 0.000 0.439 38 K N 2.560 123.120 120.400 0.266 0.000 2.307 38 K HA 0.546 4.866 4.320 0.000 0.000 0.263 38 K C -0.919 175.751 176.600 0.116 0.000 0.973 38 K CA -0.583 55.754 56.287 0.083 0.000 0.846 38 K CB 1.352 33.922 32.500 0.117 0.000 1.100 38 K HN 0.662 nan 8.250 nan 0.000 0.438 39 Q N 3.464 123.273 119.800 0.015 0.000 2.381 39 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 39 Q C -1.242 174.728 176.000 -0.049 0.000 1.030 39 Q CA -0.386 55.485 55.803 0.113 0.000 0.772 39 Q CB 1.618 30.528 28.738 0.286 0.000 1.232 39 Q HN 0.706 nan 8.270 nan 0.000 0.476 40 A N 5.172 127.996 122.820 0.008 0.000 2.313 40 A HA 0.464 4.784 4.320 0.000 0.000 0.261 40 A C -1.779 175.816 177.584 0.019 0.000 1.090 40 A CA -0.999 51.039 52.037 0.002 0.000 0.807 40 A CB -0.000 19.032 19.000 0.054 0.000 1.055 40 A HN 0.784 nan 8.150 nan 0.000 0.492 41 P HA 0.024 nan 4.420 nan 0.000 0.210 41 P C 0.927 178.252 177.300 0.042 0.000 1.192 41 P CA 1.482 64.603 63.100 0.035 0.000 0.913 41 P CB 0.011 31.734 31.700 0.039 0.000 0.774 42 G N -0.672 108.155 108.800 0.046 0.000 3.506 42 G HA2 0.263 4.223 3.960 0.000 0.000 0.268 42 G HA3 0.263 4.223 3.960 0.000 0.000 0.268 42 G C 0.519 175.449 174.900 0.050 0.000 0.959 42 G CA 0.208 45.335 45.100 0.045 0.000 1.823 42 G HN 0.089 nan 8.290 nan 0.000 0.615 43 K N -0.174 120.258 120.400 0.053 0.000 2.226 43 K HA 0.300 4.620 4.320 0.000 0.000 0.140 43 K C 0.963 177.604 176.600 0.068 0.000 2.039 43 K CA 1.007 57.331 56.287 0.062 0.000 1.172 43 K CB -0.106 32.439 32.500 0.075 0.000 2.136 43 K HN 1.203 nan 8.250 nan 0.000 0.492 44 G N 0.756 109.597 108.800 0.069 0.000 2.660 44 G HA2 -0.215 3.745 3.960 0.000 0.000 0.215 44 G HA3 -0.215 3.745 3.960 0.000 0.000 0.215 44 G C -1.140 173.828 174.900 0.113 0.000 1.345 44 G CA -0.322 44.823 45.100 0.075 0.000 0.877 44 G HN 0.087 nan 8.290 nan 0.000 0.549 45 L N 0.346 121.645 121.223 0.126 0.000 2.326 45 L HA 0.654 4.994 4.340 0.000 0.000 0.278 45 L C 0.335 177.342 176.870 0.228 0.000 1.092 45 L CA -0.382 54.572 54.840 0.190 0.000 0.810 45 L CB 1.576 43.749 42.059 0.189 0.000 1.153 45 L HN 0.722 nan 8.230 nan 0.000 0.439 46 E N 2.244 122.615 120.200 0.284 0.000 2.216 46 E HA 0.158 4.508 4.350 0.000 0.000 0.260 46 E C -1.324 175.513 176.600 0.395 0.000 0.880 46 E CA -0.614 55.987 56.400 0.336 0.000 0.765 46 E CB 0.978 30.897 29.700 0.365 0.000 1.174 46 E HN 0.354 nan 8.360 nan 0.000 0.417 47 W N 7.277 128.722 121.300 0.242 0.000 2.381 47 W HA 0.103 4.763 4.660 -0.000 0.000 0.321 47 W C 0.167 176.870 176.519 0.306 0.000 1.407 47 W CA 0.038 57.514 57.345 0.219 0.000 1.274 47 W CB 0.486 30.051 29.460 0.176 0.000 1.310 47 W HN 0.739 nan 8.180 nan 0.000 0.551 48 M N 4.904 124.353 119.600 -0.253 0.000 2.357 48 M HA 0.243 4.723 4.480 0.000 0.000 0.266 48 M C 1.164 177.241 176.300 -0.371 0.000 1.095 48 M CA 1.354 56.422 55.300 -0.386 0.000 1.156 48 M CB -0.303 31.980 32.600 -0.528 0.000 1.365 48 M HN 0.599 nan 8.290 nan 0.000 0.447 49 G N -0.719 107.527 108.800 -0.924 0.000 2.327 49 G HA2 0.234 4.194 3.960 0.000 0.000 0.291 49 G HA3 0.234 4.194 3.960 0.000 0.000 0.291 49 G C -2.819 171.969 174.900 -0.187 0.000 1.290 49 G CA -0.887 43.708 45.100 -0.841 0.000 0.857 49 G HN 0.315 nan 8.290 nan 0.000 0.520 50 W N -0.078 121.259 121.300 0.061 0.000 3.127 50 W HA 0.797 5.457 4.660 -0.000 0.000 0.330 50 W C -0.517 176.030 176.519 0.045 0.000 1.187 50 W CA -0.705 56.687 57.345 0.078 0.000 1.198 50 W CB 1.569 31.188 29.460 0.265 0.000 1.408 50 W HN 0.711 nan 8.180 nan 0.000 0.529 51 I N 2.156 122.278 120.570 -0.745 0.000 4.733 51 I HA 0.503 4.673 4.170 0.000 0.000 0.151 51 I C 1.011 176.317 176.117 -1.350 0.000 0.672 51 I CA 0.036 60.894 61.300 -0.737 0.000 2.426 51 I CB 1.596 39.445 38.000 -0.253 0.000 1.277 51 I HN 0.568 nan 8.210 nan 0.000 0.450 52 T N -3.007 111.234 114.554 -0.522 0.000 3.252 52 T HA 0.200 4.550 4.350 0.000 0.000 0.295 52 T C 0.810 175.352 174.700 -0.263 0.000 0.897 52 T CA -0.289 61.529 62.100 -0.470 0.000 0.905 52 T CB -0.514 67.843 68.868 -0.852 0.000 1.202 52 T HN 0.488 nan 8.240 nan 0.000 0.592 53 N N 1.936 120.519 118.700 -0.196 0.000 2.420 53 N HA -0.069 4.671 4.740 0.000 0.000 0.185 53 N C 1.902 177.370 175.510 -0.069 0.000 1.033 53 N CA 1.921 54.912 53.050 -0.098 0.000 0.879 53 N CB 0.326 38.770 38.487 -0.072 0.000 1.071 53 N HN 0.502 nan 8.380 nan 0.000 0.437 54 T N -3.306 111.198 114.554 -0.083 0.000 3.057 54 T HA 0.282 4.632 4.350 0.000 0.000 0.254 54 T C 1.413 176.078 174.700 -0.059 0.000 1.094 54 T CA 1.031 63.099 62.100 -0.054 0.000 1.088 54 T CB 0.235 69.080 68.868 -0.039 0.000 0.934 54 T HN 0.330 nan 8.240 nan 0.000 0.497 55 G N 1.849 110.589 108.800 -0.100 0.000 2.179 55 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 55 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 55 G C -0.239 174.604 174.900 -0.095 0.000 0.977 55 G CA 0.195 45.242 45.100 -0.087 0.000 0.641 55 G HN 0.865 nan 8.290 nan 0.000 0.533 56 E N 1.045 121.177 120.200 -0.113 0.000 2.191 56 E HA 0.676 5.026 4.350 0.000 0.000 0.278 56 E C -2.666 173.848 176.600 -0.144 0.000 0.972 56 E CA -2.345 54.001 56.400 -0.091 0.000 0.804 56 E CB 2.124 31.800 29.700 -0.040 0.000 1.110 56 E HN 0.270 nan 8.360 nan 0.000 0.394 57 P HA 0.287 nan 4.420 nan 0.000 0.292 57 P C -0.977 176.127 177.300 -0.327 0.000 1.300 57 P CA -0.861 62.090 63.100 -0.249 0.000 0.900 57 P CB 1.594 33.098 31.700 -0.327 0.000 1.139 58 T N 2.171 116.599 114.554 -0.209 0.000 2.791 58 T HA 0.446 4.796 4.350 0.000 0.000 0.288 58 T C -0.601 173.953 174.700 -0.243 0.000 0.999 58 T CA -0.089 61.971 62.100 -0.066 0.000 0.952 58 T CB 0.009 69.034 68.868 0.261 0.000 0.938 58 T HN 0.148 nan 8.240 nan 0.000 0.444 59 Y N 1.215 121.561 120.300 0.076 0.000 2.376 59 Y HA 0.592 5.142 4.550 0.000 0.000 0.325 59 Y C 1.224 177.173 175.900 0.083 0.000 1.199 59 Y CA -0.755 57.338 58.100 -0.012 0.000 1.206 59 Y CB 0.717 39.134 38.460 -0.071 0.000 1.229 59 Y HN 0.803 nan 8.280 nan 0.000 0.480 60 G N 0.678 109.634 108.800 0.260 0.000 2.634 60 G HA2 0.095 4.055 3.960 0.000 0.000 0.255 60 G HA3 0.095 4.055 3.960 0.000 0.000 0.255 60 G C 0.535 175.569 174.900 0.224 0.000 1.205 60 G CA -0.271 45.006 45.100 0.295 0.000 0.884 60 G HN 0.696 nan 8.290 nan 0.000 0.549 61 E N -0.458 119.825 120.200 0.139 0.000 2.047 61 E HA -0.111 4.239 4.350 0.000 0.000 0.191 61 E C 2.122 178.673 176.600 -0.081 0.000 0.987 61 E CA 0.830 57.262 56.400 0.053 0.000 0.799 61 E CB -0.041 29.690 29.700 0.052 0.000 0.752 61 E HN 0.576 nan 8.360 nan 0.000 0.449 62 E N -1.168 118.856 120.200 -0.293 0.000 2.533 62 E HA -0.141 4.209 4.350 0.000 0.000 0.203 62 E C -0.195 175.937 176.600 -0.780 0.000 1.101 62 E CA 0.511 56.544 56.400 -0.611 0.000 0.894 62 E CB 0.052 29.219 29.700 -0.889 0.000 0.843 62 E HN 0.264 nan 8.360 nan 0.000 0.552 63 F N -0.868 119.106 119.950 0.040 0.000 3.031 63 F HA 0.219 4.746 4.527 -0.000 0.000 0.365 63 F C 0.431 176.248 175.800 0.027 0.000 1.128 63 F CA -0.606 57.417 58.000 0.039 0.000 1.068 63 F CB 0.216 39.033 39.000 -0.304 0.000 1.280 63 F HN -0.275 nan 8.300 nan 0.000 0.529 64 K N 1.172 121.630 120.400 0.096 0.000 2.338 64 K HA 0.468 4.788 4.320 0.000 0.000 0.290 64 K C 1.033 177.583 176.600 -0.082 0.000 1.069 64 K CA 1.031 57.287 56.287 -0.053 0.000 0.941 64 K CB 0.064 32.613 32.500 0.082 0.000 1.023 64 K HN 0.418 nan 8.250 nan 0.000 0.477 65 G N 4.218 112.901 108.800 -0.196 0.000 2.905 65 G HA2 -0.165 3.795 3.960 0.000 0.000 0.196 65 G HA3 -0.165 3.795 3.960 0.000 0.000 0.196 65 G C 0.933 175.724 174.900 -0.182 0.000 1.044 65 G CA -0.375 44.644 45.100 -0.135 0.000 0.778 65 G HN 0.606 nan 8.290 nan 0.000 0.474 66 R N -0.761 119.596 120.500 -0.240 0.000 2.394 66 R HA 0.402 4.742 4.340 0.000 0.000 0.220 66 R C -0.180 175.704 176.300 -0.692 0.000 0.887 66 R CA -0.018 55.807 56.100 -0.458 0.000 1.034 66 R CB 0.443 30.393 30.300 -0.583 0.000 1.179 66 R HN 0.294 nan 8.270 nan 0.000 0.561 67 F N 0.644 120.410 119.950 -0.306 0.000 2.422 67 F HA 0.581 5.108 4.527 -0.000 0.000 0.333 67 F C 0.138 175.569 175.800 -0.615 0.000 1.095 67 F CA -1.012 56.749 58.000 -0.397 0.000 1.038 67 F CB 1.776 40.546 39.000 -0.383 0.000 1.156 67 F HN -0.168 nan 8.300 nan 0.000 0.483 68 A N 3.165 125.824 122.820 -0.268 0.000 2.442 68 A HA 0.715 5.035 4.320 0.000 0.000 0.284 68 A C -1.612 176.003 177.584 0.051 0.000 1.058 68 A CA -0.535 51.374 52.037 -0.214 0.000 0.738 68 A CB 0.306 19.224 19.000 -0.137 0.000 1.242 68 A HN 0.438 nan 8.150 nan 0.000 0.421 69 F N 1.621 121.680 119.950 0.182 0.000 2.397 69 F HA 0.811 5.338 4.527 -0.000 0.000 0.331 69 F C 1.071 176.939 175.800 0.113 0.000 1.090 69 F CA -0.715 57.365 58.000 0.134 0.000 1.065 69 F CB 1.751 40.883 39.000 0.221 0.000 1.184 69 F HN 0.752 nan 8.300 nan 0.000 0.499 70 S N 1.303 117.190 115.700 0.311 0.000 2.703 70 S HA 0.925 5.395 4.470 0.000 0.000 0.273 70 S C -1.589 173.126 174.600 0.193 0.000 1.178 70 S CA -1.044 57.266 58.200 0.184 0.000 0.838 70 S CB 2.265 65.537 63.200 0.119 0.000 1.178 70 S HN 0.576 nan 8.310 nan 0.000 0.494 71 L N -1.957 119.358 121.223 0.153 0.000 2.653 71 L HA 0.752 5.092 4.340 0.000 0.000 0.257 71 L C -1.434 175.520 176.870 0.140 0.000 0.969 71 L CA -0.866 54.088 54.840 0.190 0.000 0.869 71 L CB 1.064 43.276 42.059 0.255 0.000 1.439 71 L HN 0.750 nan 8.230 nan 0.000 0.414 72 E N 0.002 120.267 120.200 0.110 0.000 2.400 72 E HA 0.338 4.688 4.350 0.000 0.000 0.232 72 E C 0.478 177.094 176.600 0.025 0.000 0.988 72 E CA 0.008 56.438 56.400 0.050 0.000 0.823 72 E CB 0.963 30.669 29.700 0.010 0.000 1.246 72 E HN 0.804 nan 8.360 nan 0.000 0.441 73 T N -1.640 112.977 114.554 0.104 0.000 2.721 73 T HA -0.266 4.084 4.350 0.000 0.000 0.268 73 T C 1.828 176.524 174.700 -0.007 0.000 1.038 73 T CA 1.598 63.783 62.100 0.142 0.000 1.145 73 T CB -0.206 68.772 68.868 0.182 0.000 0.858 73 T HN 0.213 nan 8.240 nan 0.000 0.459 74 S N 1.914 117.604 115.700 -0.016 0.000 2.420 74 S HA 0.103 4.573 4.470 0.000 0.000 0.237 74 S C 2.023 176.571 174.600 -0.088 0.000 1.023 74 S CA 0.941 59.117 58.200 -0.040 0.000 0.991 74 S CB -0.366 62.821 63.200 -0.022 0.000 0.792 74 S HN 0.826 nan 8.310 nan 0.000 0.488 75 A N 0.156 122.896 122.820 -0.134 0.000 2.571 75 A HA 0.562 4.882 4.320 0.000 0.000 0.274 75 A C 0.900 178.286 177.584 -0.330 0.000 1.196 75 A CA 0.200 52.133 52.037 -0.172 0.000 0.957 75 A CB -0.016 18.915 19.000 -0.116 0.000 1.150 75 A HN 0.348 nan 8.150 nan 0.000 0.539 76 S N -0.070 115.320 115.700 -0.518 0.000 3.473 76 S HA -0.163 4.307 4.470 0.000 0.000 0.339 76 S C 0.399 174.256 174.600 -1.239 0.000 1.148 76 S CA 1.229 58.633 58.200 -1.326 0.000 0.969 76 S CB -2.546 60.038 63.200 -1.027 0.000 0.936 76 S HN 0.753 nan 8.310 nan 0.000 0.530 77 T N 1.836 116.108 114.554 -0.471 0.000 2.806 77 T HA 0.670 5.020 4.350 0.000 0.000 0.290 77 T C 0.287 175.062 174.700 0.124 0.000 0.966 77 T CA 0.141 62.154 62.100 -0.145 0.000 1.060 77 T CB 1.648 70.482 68.868 -0.056 0.000 0.927 77 T HN 0.627 nan 8.240 nan 0.000 0.485 78 A N 3.719 126.705 122.820 0.277 0.000 2.324 78 A HA 0.780 5.100 4.320 0.000 0.000 0.330 78 A C -0.411 177.436 177.584 0.438 0.000 1.165 78 A CA -0.894 51.367 52.037 0.374 0.000 0.813 78 A CB 0.540 19.717 19.000 0.295 0.000 1.197 78 A HN 0.764 nan 8.150 nan 0.000 0.484 79 N N 0.225 119.172 118.700 0.413 0.000 2.225 79 N HA 0.609 5.349 4.740 0.000 0.000 0.298 79 N C -1.208 174.362 175.510 0.099 0.000 1.076 79 N CA -0.442 52.769 53.050 0.267 0.000 0.792 79 N CB 2.039 40.601 38.487 0.125 0.000 1.498 79 N HN 0.689 nan 8.380 nan 0.000 0.474 80 L N 0.045 121.070 121.223 -0.330 0.000 2.362 80 L HA 0.629 4.969 4.340 0.000 0.000 0.275 80 L C -0.627 176.047 176.870 -0.326 0.000 0.998 80 L CA -0.401 54.113 54.840 -0.543 0.000 0.820 80 L CB 1.766 42.940 42.059 -1.474 0.000 1.270 80 L HN 0.555 nan 8.230 nan 0.000 0.415 81 Q N 3.942 123.625 119.800 -0.194 0.000 2.351 81 Q HA 0.779 5.119 4.340 0.000 0.000 0.273 81 Q C -1.951 173.899 176.000 -0.251 0.000 1.077 81 Q CA -0.892 54.795 55.803 -0.193 0.000 0.843 81 Q CB 2.088 30.748 28.738 -0.129 0.000 1.367 81 Q HN 0.849 nan 8.270 nan 0.000 0.449 82 L N 2.542 123.713 121.223 -0.087 0.000 2.661 82 L HA 0.409 4.749 4.340 0.000 0.000 0.263 82 L C -1.317 175.542 176.870 -0.019 0.000 0.956 82 L CA -0.488 54.315 54.840 -0.061 0.000 0.918 82 L CB 2.116 44.153 42.059 -0.035 0.000 1.280 82 L HN 0.563 nan 8.230 nan 0.000 0.416 83 K N 1.864 122.261 120.400 -0.005 0.000 2.249 83 K HA 0.147 4.467 4.320 0.000 0.000 0.280 83 K C 1.057 177.695 176.600 0.062 0.000 1.033 83 K CA -0.451 55.852 56.287 0.027 0.000 0.946 83 K CB 0.842 33.364 32.500 0.037 0.000 1.005 83 K HN 0.571 nan 8.250 nan 0.000 0.469 84 N N 3.135 121.872 118.700 0.063 0.000 2.258 84 N HA -0.278 4.462 4.740 0.000 0.000 0.187 84 N C 0.832 176.405 175.510 0.106 0.000 1.012 84 N CA 1.663 54.763 53.050 0.083 0.000 0.870 84 N CB -0.247 38.281 38.487 0.068 0.000 0.977 84 N HN 0.758 nan 8.380 nan 0.000 0.434 85 E N -0.667 119.597 120.200 0.106 0.000 2.533 85 E HA -0.115 4.235 4.350 0.000 0.000 0.203 85 E C -0.217 176.498 176.600 0.192 0.000 1.101 85 E CA 0.664 57.141 56.400 0.129 0.000 0.894 85 E CB -0.261 29.508 29.700 0.114 0.000 0.843 85 E HN 0.280 nan 8.360 nan 0.000 0.552 86 D N 1.270 121.802 120.400 0.221 0.000 2.358 86 D HA 0.041 4.681 4.640 0.000 0.000 0.224 86 D C -0.241 176.265 176.300 0.345 0.000 1.123 86 D CA 0.063 54.275 54.000 0.353 0.000 0.833 86 D CB 0.201 41.189 40.800 0.313 0.000 0.946 86 D HN 0.104 nan 8.370 nan 0.000 0.505 87 K N 1.407 121.933 120.400 0.209 0.000 2.307 87 K HA 0.369 4.689 4.320 0.000 0.000 0.285 87 K C -0.106 176.533 176.600 0.064 0.000 1.073 87 K CA 0.091 56.468 56.287 0.150 0.000 0.996 87 K CB 0.582 33.156 32.500 0.122 0.000 0.994 87 K HN 0.087 nan 8.250 nan 0.000 0.452 88 A N 2.179 124.986 122.820 -0.021 0.000 2.573 88 A HA 0.541 4.861 4.320 0.000 0.000 0.310 88 A C -1.206 176.138 177.584 -0.399 0.000 1.142 88 A CA -0.749 51.118 52.037 -0.284 0.000 0.620 88 A CB 1.399 20.058 19.000 -0.568 0.000 1.382 88 A HN 0.356 nan 8.150 nan 0.000 0.545 89 T N 1.161 115.377 114.554 -0.563 0.000 2.892 89 T HA 0.588 4.938 4.350 0.000 0.000 0.311 89 T C -1.165 173.113 174.700 -0.703 0.000 1.033 89 T CA 0.090 61.897 62.100 -0.488 0.000 0.991 89 T CB -0.064 68.574 68.868 -0.384 0.000 0.981 89 T HN 0.352 nan 8.240 nan 0.000 0.457 90 F N 2.508 122.347 119.950 -0.184 0.000 2.410 90 F HA 0.612 5.139 4.527 0.000 0.000 0.348 90 F C 0.081 175.835 175.800 -0.076 0.000 1.106 90 F CA -1.133 56.839 58.000 -0.046 0.000 1.163 90 F CB 0.585 39.590 39.000 0.008 0.000 1.129 90 F HN 0.431 nan 8.300 nan 0.000 0.516 91 F N 1.756 121.967 119.950 0.435 0.000 2.458 91 F HA 0.544 5.071 4.527 -0.000 0.000 0.330 91 F C 0.167 176.110 175.800 0.237 0.000 1.082 91 F CA -1.157 57.065 58.000 0.371 0.000 0.995 91 F CB 1.231 40.508 39.000 0.462 0.000 1.170 91 F HN 0.514 nan 8.300 nan 0.000 0.478 92 c N 1.277 119.972 118.600 0.158 0.000 2.358 92 c HA 0.990 5.560 4.570 0.000 0.000 0.342 92 c C -0.216 173.733 174.090 -0.234 0.000 1.234 92 c CA -0.811 55.216 56.329 -0.504 0.000 1.969 92 c CB 0.162 42.203 42.510 -0.782 0.000 2.346 92 c HN 1.054 nan 8.230 nan 0.000 0.525 93 A N 2.732 125.295 122.820 -0.429 0.000 2.520 93 A HA 0.763 5.083 4.320 0.000 0.000 0.298 93 A C -0.566 176.775 177.584 -0.405 0.000 1.051 93 A CA -0.648 51.086 52.037 -0.505 0.000 0.690 93 A CB 0.978 19.204 19.000 -1.290 0.000 1.281 93 A HN 1.042 nan 8.150 nan 0.000 0.402 94 R N 1.489 121.802 120.500 -0.312 0.000 2.401 94 R HA 0.366 4.706 4.340 0.000 0.000 0.299 94 R C 0.545 176.745 176.300 -0.167 0.000 1.064 94 R CA 0.443 56.397 56.100 -0.245 0.000 1.000 94 R CB 0.546 30.627 30.300 -0.364 0.000 0.973 94 R HN 0.941 nan 8.270 nan 0.000 0.438 95 G N 3.798 112.614 108.800 0.026 0.000 2.494 95 G HA2 -0.069 3.891 3.960 0.000 0.000 0.297 95 G HA3 -0.069 3.891 3.960 0.000 0.000 0.297 95 G C 0.716 175.701 174.900 0.141 0.000 0.971 95 G CA -0.401 44.764 45.100 0.108 0.000 1.378 95 G HN 0.844 nan 8.290 nan 0.000 0.456 96 E N 1.954 122.167 120.200 0.022 0.000 2.114 96 E HA -0.151 4.199 4.350 0.000 0.000 0.199 96 E C 0.716 177.437 176.600 0.202 0.000 1.008 96 E CA 1.460 57.919 56.400 0.098 0.000 0.810 96 E CB 0.189 29.863 29.700 -0.043 0.000 0.739 96 E HN 0.741 nan 8.360 nan 0.000 0.456 97 D N -0.903 119.523 120.400 0.044 0.000 2.467 97 D HA 0.067 4.707 4.640 0.000 0.000 0.245 97 D C -0.179 176.064 176.300 -0.096 0.000 1.038 97 D CA -0.906 53.081 54.000 -0.020 0.000 1.038 97 D CB 0.102 40.862 40.800 -0.067 0.000 1.278 97 D HN -0.184 nan 8.370 nan 0.000 0.564 98 N N -0.628 118.002 118.700 -0.116 0.000 2.412 98 N HA 0.009 4.749 4.740 0.000 0.000 0.258 98 N C -0.105 175.126 175.510 -0.467 0.000 1.236 98 N CA 0.296 53.207 53.050 -0.232 0.000 0.882 98 N CB -0.471 37.991 38.487 -0.041 0.000 1.066 98 N HN 0.577 nan 8.380 nan 0.000 0.465 99 F N 0.118 119.120 119.950 -1.581 0.000 2.498 99 F HA -0.304 4.223 4.527 -0.000 0.000 0.563 99 F C 0.061 175.168 175.800 -1.154 0.000 0.514 99 F CA 1.336 58.461 58.000 -1.460 0.000 1.189 99 F CB -1.312 37.296 39.000 -0.654 0.000 1.924 99 F HN 0.416 nan 8.300 nan 0.000 0.261 100 S N 0.595 116.202 115.700 -0.155 0.000 2.609 100 S HA 0.415 4.885 4.470 0.000 0.000 0.250 100 S C -1.193 173.286 174.600 -0.201 0.000 1.112 100 S CA -0.710 57.311 58.200 -0.299 0.000 1.102 100 S CB 1.535 64.372 63.200 -0.604 0.000 1.124 100 S HN 0.270 nan 8.310 nan 0.000 0.460 101 D N 1.131 121.359 120.400 -0.287 0.000 2.225 101 D HA 0.436 5.076 4.640 0.000 0.000 0.249 101 D C -0.628 175.390 176.300 -0.469 0.000 1.052 101 D CA -0.375 53.351 54.000 -0.457 0.000 0.909 101 D CB 0.032 40.406 40.800 -0.710 0.000 1.186 101 D HN 0.437 nan 8.370 nan 0.000 0.431 102 Y N -1.448 118.901 120.300 0.082 0.000 2.745 102 Y HA -0.149 4.401 4.550 -0.000 0.000 0.075 102 Y C -0.766 175.189 175.900 0.092 0.000 1.883 102 Y CA -0.415 57.729 58.100 0.073 0.000 1.216 102 Y CB -1.945 36.471 38.460 -0.074 0.000 1.866 102 Y HN 0.404 nan 8.280 nan 0.000 0.294 103 W N 1.544 122.878 121.300 0.056 0.000 2.578 103 W HA 0.731 5.391 4.660 0.000 0.000 0.353 103 W C 0.815 177.388 176.519 0.089 0.000 1.088 103 W CA -0.541 56.819 57.345 0.025 0.000 1.235 103 W CB 1.388 30.809 29.460 -0.065 0.000 1.362 103 W HN 0.739 nan 8.180 nan 0.000 0.592 104 G N -0.041 108.994 108.800 0.391 0.000 2.502 104 G HA2 0.310 4.270 3.960 0.000 0.000 0.305 104 G HA3 0.310 4.270 3.960 0.000 0.000 0.305 104 G C 0.428 175.577 174.900 0.415 0.000 1.190 104 G CA -0.588 44.697 45.100 0.310 0.000 0.933 104 G HN 0.630 nan 8.290 nan 0.000 0.503 105 Q N -0.390 119.579 119.800 0.282 0.000 2.376 105 Q HA 0.202 4.542 4.340 0.000 0.000 0.211 105 Q C 1.086 177.230 176.000 0.241 0.000 0.986 105 Q CA 0.708 56.662 55.803 0.252 0.000 0.886 105 Q CB -0.298 28.527 28.738 0.145 0.000 0.927 105 Q HN 1.525 nan 8.270 nan 0.000 0.457 106 G N -0.443 108.432 108.800 0.126 0.000 3.039 106 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 106 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 106 G C -0.716 174.103 174.900 -0.135 0.000 1.066 106 G CA -0.305 44.573 45.100 -0.370 0.000 0.774 106 G HN 0.133 nan 8.290 nan 0.000 0.591 107 T N 2.545 117.038 114.554 -0.103 0.000 2.812 107 T HA 0.715 5.065 4.350 0.000 0.000 0.282 107 T C 0.424 175.138 174.700 0.023 0.000 0.990 107 T CA 0.066 62.175 62.100 0.015 0.000 0.960 107 T CB 1.409 70.337 68.868 0.100 0.000 0.948 107 T HN 0.873 nan 8.240 nan 0.000 0.438 108 T N 3.645 118.205 114.554 0.010 0.000 2.837 108 T HA 0.642 4.992 4.350 0.000 0.000 0.285 108 T C -0.719 174.025 174.700 0.074 0.000 0.984 108 T CA -0.710 61.399 62.100 0.014 0.000 1.049 108 T CB 1.062 69.919 68.868 -0.018 0.000 0.947 108 T HN 0.264 nan 8.240 nan 0.000 0.472 109 L N 2.944 124.236 121.223 0.115 0.000 2.406 109 L HA 0.547 4.887 4.340 0.000 0.000 0.272 109 L C -0.662 176.288 176.870 0.133 0.000 0.980 109 L CA -0.201 54.733 54.840 0.156 0.000 0.831 109 L CB 2.051 44.290 42.059 0.301 0.000 1.253 109 L HN 0.730 nan 8.230 nan 0.000 0.406 110 T N 4.364 118.982 114.554 0.108 0.000 2.791 110 T HA 0.517 4.867 4.350 0.000 0.000 0.288 110 T C -0.604 174.178 174.700 0.138 0.000 0.999 110 T CA -0.404 61.769 62.100 0.122 0.000 0.952 110 T CB 1.233 70.151 68.868 0.085 0.000 0.938 110 T HN 0.275 nan 8.240 nan 0.000 0.444 111 V N 3.157 123.156 119.914 0.142 0.000 2.304 111 V HA 0.653 4.773 4.120 0.000 0.000 0.269 111 V C 0.255 176.430 176.094 0.135 0.000 1.036 111 V CA -0.456 61.916 62.300 0.121 0.000 0.840 111 V CB 0.626 32.508 31.823 0.098 0.000 1.036 111 V HN 0.876 nan 8.190 nan 0.000 0.466 112 S N 2.563 118.361 115.700 0.165 0.000 2.564 112 S HA 0.475 4.945 4.470 0.000 0.000 0.274 112 S C 0.901 175.564 174.600 0.106 0.000 1.124 112 S CA -0.041 58.252 58.200 0.155 0.000 0.869 112 S CB 2.307 65.686 63.200 0.297 0.000 1.105 112 S HN 0.710 nan 8.310 nan 0.000 0.472 113 S N 1.861 117.576 115.700 0.025 0.000 2.528 113 S HA 0.311 4.781 4.470 0.000 0.000 0.219 113 S C 0.940 175.508 174.600 -0.055 0.000 0.985 113 S CA 0.163 58.359 58.200 -0.006 0.000 0.914 113 S CB -0.284 62.901 63.200 -0.024 0.000 0.776 113 S HN 0.986 nan 8.310 nan 0.000 0.526 114 A N 2.249 124.970 122.820 -0.166 0.000 2.483 114 A HA 0.276 4.596 4.320 0.000 0.000 0.238 114 A C 0.334 177.831 177.584 -0.146 0.000 1.070 114 A CA -0.113 51.704 52.037 -0.366 0.000 0.770 114 A CB 0.095 18.436 19.000 -1.099 0.000 1.008 114 A HN 0.406 nan 8.150 nan 0.000 0.497 115 K N 1.041 121.374 120.400 -0.113 0.000 2.185 115 K HA 0.311 4.631 4.320 0.000 0.000 0.271 115 K C -0.156 176.558 176.600 0.190 0.000 1.013 115 K CA -0.073 56.240 56.287 0.042 0.000 0.943 115 K CB 0.670 33.179 32.500 0.016 0.000 0.998 115 K HN 0.683 nan 8.250 nan 0.000 0.468 116 T N 2.438 117.140 114.554 0.246 0.000 2.853 116 T HA 0.090 4.440 4.350 0.000 0.000 0.298 116 T C -0.145 174.710 174.700 0.259 0.000 0.978 116 T CA 0.003 62.294 62.100 0.318 0.000 1.152 116 T CB 0.347 69.337 68.868 0.203 0.000 0.914 116 T HN 0.440 nan 8.240 nan 0.000 0.539 117 T N 2.639 117.401 114.554 0.348 0.000 2.848 117 T HA 0.639 4.989 4.350 0.000 0.000 0.285 117 T C 0.240 175.148 174.700 0.348 0.000 0.995 117 T CA -0.737 61.522 62.100 0.266 0.000 0.970 117 T CB 1.587 70.580 68.868 0.208 0.000 0.976 117 T HN 0.748 nan 8.240 nan 0.000 0.441 118 A N 4.621 127.599 122.820 0.263 0.000 2.346 118 A HA 0.708 5.028 4.320 0.000 0.000 0.252 118 A C -2.218 175.478 177.584 0.185 0.000 1.089 118 A CA -1.180 51.027 52.037 0.283 0.000 0.797 118 A CB -0.248 18.847 19.000 0.158 0.000 1.047 118 A HN 0.558 nan 8.150 nan 0.000 0.494 119 P HA 0.398 nan 4.420 nan 0.000 0.280 119 P C -0.793 176.487 177.300 -0.033 0.000 1.272 119 P CA -0.486 62.641 63.100 0.045 0.000 0.819 119 P CB 1.423 33.046 31.700 -0.128 0.000 1.122 120 S N -0.112 115.530 115.700 -0.095 0.000 2.605 120 S HA 0.411 4.881 4.470 0.000 0.000 0.308 120 S C -0.364 173.883 174.600 -0.588 0.000 1.113 120 S CA -0.553 57.489 58.200 -0.262 0.000 1.049 120 S CB 0.779 63.893 63.200 -0.144 0.000 1.001 120 S HN 0.163 nan 8.310 nan 0.000 0.480 121 V N 4.498 124.065 119.914 -0.578 0.000 2.472 121 V HA 0.532 4.652 4.120 0.000 0.000 0.290 121 V C -1.300 174.402 176.094 -0.654 0.000 1.037 121 V CA -0.539 61.449 62.300 -0.521 0.000 0.908 121 V CB 0.892 32.554 31.823 -0.268 0.000 0.985 121 V HN 0.777 nan 8.190 nan 0.000 0.454 122 Y N 4.914 125.216 120.300 0.004 0.000 2.425 122 Y HA 0.545 5.095 4.550 0.000 0.000 0.344 122 Y C -2.399 173.511 175.900 0.017 0.000 0.969 122 Y CA -3.283 54.827 58.100 0.015 0.000 1.052 122 Y CB 2.123 40.599 38.460 0.027 0.000 1.215 122 Y HN 0.407 nan 8.280 nan 0.000 0.451 123 P HA 0.277 nan 4.420 nan 0.000 0.293 123 P C -0.884 176.497 177.300 0.135 0.000 1.313 123 P CA -0.152 63.029 63.100 0.135 0.000 0.787 123 P CB 1.100 32.871 31.700 0.117 0.000 0.910 124 L N 3.199 124.501 121.223 0.132 0.000 2.353 124 L HA 0.484 4.824 4.340 0.000 0.000 0.269 124 L C 0.956 177.848 176.870 0.038 0.000 1.085 124 L CA -0.711 54.185 54.840 0.093 0.000 0.938 124 L CB 0.589 42.713 42.059 0.107 0.000 1.312 124 L HN 0.347 nan 8.230 nan 0.000 0.429 125 A N 5.336 128.175 122.820 0.031 0.000 2.304 125 A HA 0.771 5.091 4.320 0.000 0.000 0.271 125 A C -2.150 175.435 177.584 0.002 0.000 1.091 125 A CA -0.959 51.072 52.037 -0.010 0.000 0.812 125 A CB 0.138 19.186 19.000 0.081 0.000 1.056 125 A HN 0.436 nan 8.150 nan 0.000 0.489 126 P HA 0.249 nan 4.420 nan 0.000 0.285 126 P C -0.462 176.871 177.300 0.055 0.000 1.269 126 P CA -0.469 62.641 63.100 0.016 0.000 0.844 126 P CB 1.562 33.260 31.700 -0.003 0.000 1.094 127 V N 3.975 123.915 119.914 0.043 0.000 1.973 127 V HA 0.049 4.169 4.120 0.000 0.000 0.255 127 V C 1.253 177.379 176.094 0.053 0.000 1.605 127 V CA 0.270 62.598 62.300 0.047 0.000 1.542 127 V CB -2.300 29.541 31.823 0.030 0.000 1.504 127 V HN 1.059 nan 8.190 nan 0.000 0.505 128 C N 2.437 121.785 119.300 0.080 0.000 0.606 128 C HA -0.174 4.286 4.460 0.000 0.000 0.037 128 C C 1.626 176.656 174.990 0.066 0.000 0.295 128 C CA 0.110 59.184 59.018 0.092 0.000 0.542 128 C CB -1.845 25.941 27.740 0.077 0.000 3.212 128 C HN 2.721 nan 8.230 nan 0.000 1.113 129 G N 2.080 110.911 108.800 0.051 0.000 2.694 129 G HA2 0.244 4.204 3.960 0.000 0.000 0.247 129 G HA3 0.244 4.204 3.960 0.000 0.000 0.247 129 G C -0.612 174.310 174.900 0.037 0.000 0.989 129 G CA 1.293 46.415 45.100 0.036 0.000 1.252 129 G HN 1.647 nan 8.290 nan 0.000 0.483 134 T N 0.641 115.203 114.554 0.013 0.000 0.541 134 T HA -0.061 4.289 4.350 0.000 0.000 0.774 134 T C 0.896 175.604 174.700 0.013 0.000 0.992 134 T CA -0.076 62.031 62.100 0.012 0.000 4.077 134 T CB -1.091 67.784 68.868 0.011 0.000 2.303 134 T HN 1.602 nan 8.240 nan 0.000 0.398 135 G N 0.431 109.238 108.800 0.011 0.000 2.307 135 G HA2 0.373 4.333 3.960 0.000 0.000 0.271 135 G HA3 0.373 4.333 3.960 0.000 0.000 0.271 135 G C 0.599 175.507 174.900 0.013 0.000 1.191 135 G CA 0.524 45.631 45.100 0.011 0.000 1.024 135 G HN 1.812 nan 8.290 nan 0.000 0.441 136 S N 0.542 116.252 115.700 0.017 0.000 3.486 136 S HA -0.186 4.284 4.470 0.000 0.000 0.371 136 S C 0.736 175.352 174.600 0.026 0.000 1.001 136 S CA 1.162 59.375 58.200 0.023 0.000 1.164 136 S CB -1.188 62.023 63.200 0.018 0.000 0.911 136 S HN 0.849 nan 8.310 nan 0.000 0.472 137 S N -0.133 115.581 115.700 0.024 0.000 2.538 137 S HA 0.682 5.152 4.470 0.000 0.000 0.288 137 S C -0.479 174.134 174.600 0.022 0.000 1.108 137 S CA -0.625 57.585 58.200 0.017 0.000 0.971 137 S CB 2.414 65.614 63.200 0.000 0.000 1.041 137 S HN 0.316 nan 8.310 nan 0.000 0.483 138 V N 2.833 122.759 119.914 0.020 0.000 2.604 138 V HA 0.725 4.845 4.120 0.000 0.000 0.305 138 V C -0.705 175.340 176.094 -0.082 0.000 1.043 138 V CA -0.038 62.266 62.300 0.007 0.000 0.888 138 V CB 2.105 33.991 31.823 0.105 0.000 0.995 138 V HN 0.935 nan 8.190 nan 0.000 0.429 139 T N 7.888 122.378 114.554 -0.106 0.000 2.807 139 T HA 0.687 5.037 4.350 0.000 0.000 0.279 139 T C -0.695 173.881 174.700 -0.206 0.000 0.993 139 T CA -0.338 61.673 62.100 -0.148 0.000 0.970 139 T CB 1.003 69.829 68.868 -0.069 0.000 0.950 139 T HN 0.770 nan 8.240 nan 0.000 0.441 140 L N 0.267 121.310 121.223 -0.300 0.000 2.424 140 L HA 1.058 5.398 4.340 0.000 0.000 0.258 140 L C -0.264 176.503 176.870 -0.173 0.000 0.995 140 L CA -1.107 53.567 54.840 -0.277 0.000 0.821 140 L CB 1.926 43.678 42.059 -0.512 0.000 1.383 140 L HN 0.746 nan 8.230 nan 0.000 0.410 141 G N -0.663 108.181 108.800 0.073 0.000 3.042 141 G HA2 0.655 4.615 3.960 0.000 0.000 0.278 141 G HA3 0.655 4.615 3.960 0.000 0.000 0.278 141 G C -1.784 173.405 174.900 0.483 0.000 1.371 141 G CA -0.729 44.568 45.100 0.329 0.000 1.009 141 G HN 0.878 nan 8.290 nan 0.000 0.523 142 c N 0.030 118.865 118.600 0.392 0.000 2.752 142 c HA 0.687 5.257 4.570 0.000 0.000 0.360 142 c C -1.397 172.762 174.090 0.115 0.000 1.081 142 c CA -0.732 55.677 56.329 0.133 0.000 1.272 142 c CB 0.180 42.557 42.510 -0.221 0.000 1.754 142 c HN 0.784 nan 8.230 nan 0.000 0.483 143 L N 6.555 127.841 121.223 0.105 0.000 2.305 143 L HA 0.754 5.094 4.340 0.000 0.000 0.284 143 L C -0.577 176.308 176.870 0.026 0.000 1.013 143 L CA -0.090 54.820 54.840 0.117 0.000 0.819 143 L CB 1.786 43.961 42.059 0.194 0.000 1.227 143 L HN 0.585 nan 8.230 nan 0.000 0.417 144 V N 5.615 125.549 119.914 0.033 0.000 2.333 144 V HA 0.455 4.575 4.120 0.000 0.000 0.274 144 V C 0.106 176.276 176.094 0.128 0.000 1.028 144 V CA -0.630 61.667 62.300 -0.004 0.000 0.851 144 V CB 0.974 32.781 31.823 -0.026 0.000 1.000 144 V HN 0.641 nan 8.190 nan 0.000 0.456 145 K N 2.892 123.336 120.400 0.074 0.000 2.259 145 K HA 0.611 4.931 4.320 0.000 0.000 0.252 145 K C 0.546 177.243 176.600 0.160 0.000 0.936 145 K CA -0.143 56.229 56.287 0.141 0.000 0.810 145 K CB 1.868 34.469 32.500 0.169 0.000 1.143 145 K HN 0.946 nan 8.250 nan 0.000 0.427 146 G N 3.774 112.643 108.800 0.115 0.000 2.342 146 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 146 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 146 G C -0.774 174.207 174.900 0.136 0.000 0.922 146 G CA 1.038 46.178 45.100 0.066 0.000 1.342 146 G HN 0.597 nan 8.290 nan 0.000 0.430 147 Y N -1.070 119.273 120.300 0.072 0.000 2.665 147 Y HA 0.893 5.443 4.550 0.000 0.000 0.336 147 Y C -0.682 175.369 175.900 0.252 0.000 1.085 147 Y CA -3.124 55.006 58.100 0.050 0.000 1.096 147 Y CB 1.393 39.704 38.460 -0.248 0.000 1.301 147 Y HN 0.516 nan 8.280 nan 0.000 0.493 148 F N 2.357 122.470 119.950 0.271 0.000 2.639 148 F HA 0.663 5.190 4.527 0.000 0.000 0.320 148 F C -3.107 172.963 175.800 0.452 0.000 1.128 148 F CA -2.024 56.152 58.000 0.294 0.000 1.037 148 F CB 2.495 41.568 39.000 0.121 0.000 1.288 148 F HN 0.444 nan 8.300 nan 0.000 0.463 149 P HA 0.273 nan 4.420 nan 0.000 0.317 149 P C -1.047 176.269 177.300 0.026 0.000 1.301 149 P CA -0.376 62.431 63.100 -0.487 0.000 0.799 149 P CB 1.322 32.545 31.700 -0.794 0.000 1.344 150 E N 0.583 120.650 120.200 -0.221 0.000 2.373 150 E HA 0.216 4.566 4.350 0.000 0.000 0.267 150 E C -1.715 174.842 176.600 -0.072 0.000 1.032 150 E CA -0.878 55.374 56.400 -0.247 0.000 0.889 150 E CB 0.045 29.448 29.700 -0.494 0.000 0.984 150 E HN 0.395 nan 8.360 nan 0.000 0.425 151 P HA 0.441 nan 4.420 nan 0.000 0.293 151 P C -0.955 176.321 177.300 -0.041 0.000 1.305 151 P CA -0.632 62.446 63.100 -0.036 0.000 0.874 151 P CB 1.489 33.159 31.700 -0.050 0.000 1.288 152 V N -0.836 118.991 119.914 -0.145 0.000 2.925 152 V HA 0.389 4.509 4.120 0.000 0.000 0.311 152 V C -0.295 175.712 176.094 -0.144 0.000 1.104 152 V CA -0.366 61.791 62.300 -0.238 0.000 0.954 152 V CB 2.298 33.782 31.823 -0.565 0.000 1.022 152 V HN 0.561 nan 8.190 nan 0.000 0.427 153 T N 5.163 119.641 114.554 -0.127 0.000 2.947 153 T HA 0.500 4.850 4.350 0.000 0.000 0.337 153 T C -0.286 174.341 174.700 -0.120 0.000 1.139 153 T CA 0.029 62.071 62.100 -0.096 0.000 0.992 153 T CB 0.409 69.234 68.868 -0.072 0.000 1.043 153 T HN 0.423 nan 8.240 nan 0.000 0.498 163 S N -0.564 115.162 115.700 0.044 0.000 3.587 163 S HA -0.201 4.269 4.470 0.000 0.000 0.337 163 S C 1.454 176.070 174.600 0.028 0.000 1.119 163 S CA 1.435 59.647 58.200 0.020 0.000 0.976 163 S CB -1.670 61.542 63.200 0.019 0.000 0.922 163 S HN 1.085 nan 8.310 nan 0.000 0.503 164 G N -0.007 108.819 108.800 0.044 0.000 2.358 164 G HA2 -0.370 3.590 3.960 0.000 0.000 0.224 164 G HA3 -0.370 3.590 3.960 0.000 0.000 0.224 164 G C 0.985 175.916 174.900 0.051 0.000 1.073 164 G CA 0.505 45.630 45.100 0.042 0.000 0.635 164 G HN 1.176 nan 8.290 nan 0.000 0.509 165 S N -0.134 115.596 115.700 0.051 0.000 2.423 165 S HA -0.019 4.451 4.470 0.000 0.000 0.238 165 S C 0.928 175.556 174.600 0.047 0.000 1.028 165 S CA 1.389 59.615 58.200 0.044 0.000 1.000 165 S CB 0.011 63.239 63.200 0.046 0.000 0.797 165 S HN 0.558 nan 8.310 nan 0.000 0.487 166 L N 1.850 123.119 121.223 0.077 0.000 2.314 166 L HA 0.357 4.697 4.340 0.000 0.000 0.275 166 L C 0.523 177.423 176.870 0.049 0.000 1.068 166 L CA 0.047 54.918 54.840 0.052 0.000 0.894 166 L CB 0.647 42.762 42.059 0.093 0.000 1.275 166 L HN -0.048 nan 8.230 nan 0.000 0.432 167 S N -0.651 115.054 115.700 0.008 0.000 2.527 167 S HA 0.224 4.694 4.470 0.000 0.000 0.227 167 S C 0.776 175.345 174.600 -0.051 0.000 1.059 167 S CA -0.165 58.032 58.200 -0.006 0.000 0.919 167 S CB 0.348 63.546 63.200 -0.003 0.000 0.805 167 S HN 0.533 nan 8.310 nan 0.000 0.500 168 S N 0.899 116.559 115.700 -0.066 0.000 2.616 168 S HA 0.692 5.162 4.470 0.000 0.000 0.277 168 S C 0.563 175.075 174.600 -0.146 0.000 1.234 168 S CA 0.057 58.199 58.200 -0.098 0.000 1.028 168 S CB 1.110 64.265 63.200 -0.074 0.000 0.988 168 S HN 0.796 nan 8.310 nan 0.000 0.522 172 H N 1.428 120.413 119.070 -0.141 0.000 2.924 172 H HA 0.510 5.066 4.556 0.000 0.000 0.333 172 H C -0.868 174.264 175.328 -0.325 0.000 0.979 172 H CA -0.358 55.506 56.048 -0.307 0.000 1.326 172 H CB 2.333 31.794 29.762 -0.502 0.000 1.600 172 H HN 0.672 nan 8.280 nan 0.000 0.520 173 T N 4.988 119.453 114.554 -0.148 0.000 2.743 173 T HA 0.267 4.617 4.350 0.000 0.000 0.292 173 T C 0.390 174.977 174.700 -0.189 0.000 0.972 173 T CA -0.501 61.569 62.100 -0.049 0.000 0.967 173 T CB -0.041 68.844 68.868 0.029 0.000 0.926 173 T HN 0.170 nan 8.240 nan 0.000 0.459 174 F N 3.794 123.806 119.950 0.102 0.000 2.429 174 F HA 0.322 4.849 4.527 0.000 0.000 0.348 174 F C -1.564 174.270 175.800 0.057 0.000 1.109 174 F CA -2.332 55.709 58.000 0.068 0.000 1.232 174 F CB -0.212 38.822 39.000 0.056 0.000 1.157 174 F HN 0.354 nan 8.300 nan 0.000 0.564 175 P HA -0.002 nan 4.420 nan 0.000 0.263 175 P C -0.802 176.578 177.300 0.134 0.000 1.168 175 P CA 0.023 63.197 63.100 0.123 0.000 0.759 175 P CB 0.308 32.070 31.700 0.104 0.000 0.782 176 A N 3.156 126.026 122.820 0.083 0.000 2.425 176 A HA 0.432 4.752 4.320 0.000 0.000 0.249 176 A C -0.188 177.475 177.584 0.131 0.000 1.084 176 A CA -0.201 51.888 52.037 0.087 0.000 0.781 176 A CB 0.337 19.317 19.000 -0.033 0.000 1.019 176 A HN 0.465 nan 8.150 nan 0.000 0.490 177 V N 3.783 123.821 119.914 0.207 0.000 2.656 177 V HA 0.589 4.709 4.120 0.000 0.000 0.307 177 V C -0.988 175.249 176.094 0.237 0.000 1.051 177 V CA -0.840 61.585 62.300 0.207 0.000 0.893 177 V CB 1.661 33.550 31.823 0.110 0.000 0.999 177 V HN 0.931 nan 8.190 nan 0.000 0.426 178 L N 5.733 127.036 121.223 0.133 0.000 2.261 178 L HA 0.490 4.830 4.340 0.000 0.000 0.289 178 L C 0.250 177.048 176.870 -0.119 0.000 1.059 178 L CA 0.552 55.274 54.840 -0.198 0.000 0.816 178 L CB 1.088 42.983 42.059 -0.274 0.000 1.191 178 L HN 0.847 nan 8.230 nan 0.000 0.431 179 Q N 4.245 123.966 119.800 -0.132 0.000 2.566 179 Q HA 0.366 4.706 4.340 0.000 0.000 0.221 179 Q C -0.189 175.737 176.000 -0.123 0.000 1.195 179 Q CA -0.048 55.702 55.803 -0.088 0.000 0.967 179 Q CB 0.188 28.891 28.738 -0.059 0.000 1.337 179 Q HN 1.010 nan 8.270 nan 0.000 0.553 184 L N 0.110 121.153 121.223 -0.301 0.000 2.491 184 L HA 0.583 4.923 4.340 0.000 0.000 0.254 184 L C -1.266 175.357 176.870 -0.412 0.000 1.048 184 L CA -1.084 53.587 54.840 -0.280 0.000 0.855 184 L CB 1.065 43.046 42.059 -0.129 0.000 1.466 184 L HN -0.187 nan 8.230 nan 0.000 0.409 185 Y N -0.454 119.649 120.300 -0.329 0.000 2.323 185 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 185 Y C 0.078 175.725 175.900 -0.422 0.000 1.092 185 Y CA -0.579 57.205 58.100 -0.526 0.000 1.150 185 Y CB 1.974 39.773 38.460 -1.103 0.000 1.200 185 Y HN 0.393 nan 8.280 nan 0.000 0.472 186 T N 4.806 119.379 114.554 0.033 0.000 2.841 186 T HA 0.605 4.955 4.350 0.000 0.000 0.283 186 T C -1.415 173.382 174.700 0.162 0.000 1.000 186 T CA -0.581 61.579 62.100 0.100 0.000 0.977 186 T CB 1.444 70.358 68.868 0.077 0.000 0.979 186 T HN 0.370 nan 8.240 nan 0.000 0.446 187 L N 2.474 123.824 121.223 0.213 0.000 2.350 187 L HA 0.903 5.243 4.340 0.000 0.000 0.260 187 L C -1.072 175.906 176.870 0.180 0.000 1.015 187 L CA -0.227 54.737 54.840 0.206 0.000 0.821 187 L CB 2.258 44.459 42.059 0.236 0.000 1.370 187 L HN 0.848 nan 8.230 nan 0.000 0.416 188 S N 0.546 116.379 115.700 0.221 0.000 2.542 188 S HA 0.873 5.343 4.470 0.000 0.000 0.276 188 S C -1.247 173.591 174.600 0.396 0.000 1.148 188 S CA -0.326 58.031 58.200 0.262 0.000 0.886 188 S CB 1.207 64.534 63.200 0.212 0.000 1.109 188 S HN 0.989 nan 8.310 nan 0.000 0.458 189 S N 0.605 116.541 115.700 0.393 0.000 2.569 189 S HA 0.905 5.375 4.470 0.000 0.000 0.280 189 S C -0.390 174.513 174.600 0.504 0.000 1.111 189 S CA -0.615 57.860 58.200 0.458 0.000 0.887 189 S CB 1.484 64.956 63.200 0.454 0.000 1.095 189 S HN 1.615 nan 8.310 nan 0.000 0.476 190 S N 0.356 116.270 115.700 0.357 0.000 2.681 190 S HA 0.882 5.352 4.470 0.000 0.000 0.299 190 S C -0.672 173.812 174.600 -0.192 0.000 1.113 190 S CA -0.852 57.435 58.200 0.146 0.000 1.013 190 S CB 1.490 64.829 63.200 0.230 0.000 1.076 190 S HN 1.581 nan 8.310 nan 0.000 0.534 191 V N 0.889 120.512 119.914 -0.485 0.000 2.932 191 V HA 0.654 4.774 4.120 0.000 0.000 0.307 191 V C -1.245 174.601 176.094 -0.413 0.000 1.147 191 V CA -0.240 61.689 62.300 -0.619 0.000 0.951 191 V CB 2.356 33.434 31.823 -1.241 0.000 1.031 191 V HN 1.152 nan 8.190 nan 0.000 0.426 192 T N 5.776 120.163 114.554 -0.279 0.000 2.779 192 T HA 0.734 5.084 4.350 0.000 0.000 0.280 192 T C -0.519 174.088 174.700 -0.154 0.000 0.987 192 T CA -0.344 61.651 62.100 -0.174 0.000 0.966 192 T CB 1.310 70.116 68.868 -0.103 0.000 0.933 192 T HN 1.094 nan 8.240 nan 0.000 0.442 193 V N 0.317 120.166 119.914 -0.109 0.000 3.102 193 V HA 0.834 4.954 4.120 0.000 0.000 0.312 193 V C 0.216 176.313 176.094 0.005 0.000 1.135 193 V CA -1.356 60.914 62.300 -0.049 0.000 1.022 193 V CB 1.453 33.270 31.823 -0.010 0.000 1.056 193 V HN 0.882 nan 8.190 nan 0.000 0.436 194 T N -0.270 114.297 114.554 0.022 0.000 2.899 194 T HA 0.256 4.606 4.350 0.000 0.000 0.295 194 T C 1.248 175.994 174.700 0.075 0.000 1.033 194 T CA 0.267 62.389 62.100 0.037 0.000 1.084 194 T CB 0.973 69.855 68.868 0.023 0.000 0.979 194 T HN 0.851 nan 8.240 nan 0.000 0.532 195 S N 1.438 117.180 115.700 0.071 0.000 2.400 195 S HA -0.078 4.392 4.470 0.000 0.000 0.232 195 S C 1.372 176.009 174.600 0.062 0.000 1.025 195 S CA 0.691 58.944 58.200 0.087 0.000 0.993 195 S CB -0.433 62.803 63.200 0.060 0.000 0.808 195 S HN 0.793 nan 8.310 nan 0.000 0.478 199 W N 2.942 124.241 121.300 -0.001 0.000 3.129 199 W HA 0.651 5.311 4.660 -0.000 0.000 0.333 199 W C -3.279 173.244 176.519 0.007 0.000 1.141 199 W CA -1.713 55.635 57.345 0.006 0.000 1.224 199 W CB 1.507 30.968 29.460 0.001 0.000 1.393 199 W HN -0.170 nan 8.180 nan 0.000 0.499 203 Q N 2.542 122.338 119.800 -0.006 0.000 2.318 203 Q HA 0.492 4.832 4.340 0.000 0.000 0.222 203 Q C -0.280 175.787 176.000 0.111 0.000 1.003 203 Q CA 0.117 55.953 55.803 0.054 0.000 0.936 203 Q CB 0.760 29.548 28.738 0.084 0.000 1.204 203 Q HN 0.581 nan 8.270 nan 0.000 0.524 204 S N 0.907 116.682 115.700 0.125 0.000 2.835 204 S HA 0.289 4.759 4.470 0.000 0.000 0.286 204 S C 0.369 175.102 174.600 0.222 0.000 1.194 204 S CA -0.732 57.566 58.200 0.164 0.000 1.031 204 S CB -0.174 63.087 63.200 0.102 0.000 1.216 204 S HN 0.316 nan 8.310 nan 0.000 0.502 205 I N 3.126 123.903 120.570 0.344 0.000 2.588 205 I HA 0.337 4.507 4.170 0.000 0.000 0.283 205 I C 0.946 177.230 176.117 0.278 0.000 1.119 205 I CA 0.521 62.003 61.300 0.303 0.000 1.419 205 I CB 0.095 38.235 38.000 0.233 0.000 1.394 205 I HN 0.530 nan 8.210 nan 0.000 0.562 209 N N 3.496 122.017 118.700 -0.297 0.000 2.417 209 N HA 0.693 5.433 4.740 0.000 0.000 0.274 209 N C -0.996 174.390 175.510 -0.207 0.000 0.987 209 N CA -0.532 52.406 53.050 -0.186 0.000 0.912 209 N CB 1.976 40.392 38.487 -0.118 0.000 1.177 209 N HN 0.395 nan 8.380 nan 0.000 0.490 210 V N 1.028 120.834 119.914 -0.180 0.000 2.444 210 V HA 0.781 4.901 4.120 0.000 0.000 0.294 210 V C -0.579 175.432 176.094 -0.137 0.000 1.022 210 V CA -0.796 61.395 62.300 -0.182 0.000 0.850 210 V CB 1.348 33.045 31.823 -0.210 0.000 0.992 210 V HN 0.836 nan 8.190 nan 0.000 0.426 211 A N 3.782 126.529 122.820 -0.123 0.000 2.287 211 A HA 0.634 4.954 4.320 0.000 0.000 0.317 211 A C -0.571 176.975 177.584 -0.063 0.000 1.220 211 A CA -0.447 51.539 52.037 -0.085 0.000 0.835 211 A CB 0.417 19.375 19.000 -0.071 0.000 1.180 211 A HN 0.989 nan 8.150 nan 0.000 0.500 212 H N 5.896 124.865 119.070 -0.169 0.000 2.725 212 H HA 0.313 4.869 4.556 0.000 0.000 0.283 212 H C -2.106 173.162 175.328 -0.100 0.000 1.110 212 H CA -2.133 53.807 56.048 -0.180 0.000 1.289 212 H CB 1.765 31.402 29.762 -0.209 0.000 1.400 212 H HN 0.485 nan 8.280 nan 0.000 0.493 213 P HA -0.040 nan 4.420 nan 0.000 0.227 213 P C 1.269 178.404 177.300 -0.275 0.000 1.161 213 P CA 0.736 63.724 63.100 -0.186 0.000 0.788 213 P CB 0.382 32.020 31.700 -0.104 0.000 0.822 214 A N 1.600 124.127 122.820 -0.488 0.000 1.865 214 A HA -0.187 4.133 4.320 0.000 0.000 0.217 214 A C 2.452 179.838 177.584 -0.331 0.000 1.191 214 A CA 2.732 54.527 52.037 -0.404 0.000 0.623 214 A CB -1.558 17.178 19.000 -0.440 0.000 0.826 214 A HN 0.386 nan 8.150 nan 0.000 0.444 215 S N -1.699 113.723 115.700 -0.462 0.000 2.406 215 S HA 0.133 4.603 4.470 0.000 0.000 0.228 215 S C 0.663 175.201 174.600 -0.104 0.000 1.020 215 S CA 0.776 58.881 58.200 -0.158 0.000 0.965 215 S CB -0.308 62.876 63.200 -0.026 0.000 0.798 215 S HN 1.069 nan 8.310 nan 0.000 0.488 216 S N 0.647 116.264 115.700 -0.138 0.000 4.221 216 S HA -0.061 4.409 4.470 0.000 0.000 0.464 216 S C -0.556 174.009 174.600 -0.058 0.000 0.832 216 S CA 0.171 58.318 58.200 -0.088 0.000 1.171 216 S CB -1.894 61.271 63.200 -0.058 0.000 0.743 216 S HN 0.668 nan 8.310 nan 0.000 0.608 217 T N 2.279 116.798 114.554 -0.058 0.000 2.812 217 T HA 0.624 4.974 4.350 0.000 0.000 0.282 217 T C -0.366 174.311 174.700 -0.039 0.000 0.990 217 T CA -0.743 61.340 62.100 -0.028 0.000 0.960 217 T CB 1.475 70.351 68.868 0.013 0.000 0.948 217 T HN 0.158 nan 8.240 nan 0.000 0.438 218 K N 2.291 122.667 120.400 -0.041 0.000 2.579 218 K HA 0.669 4.989 4.320 0.000 0.000 0.250 218 K C -1.160 175.408 176.600 -0.053 0.000 0.952 218 K CA -0.442 55.815 56.287 -0.051 0.000 0.857 218 K CB 1.787 34.261 32.500 -0.044 0.000 1.123 218 K HN 0.352 nan 8.250 nan 0.000 0.433 219 V N 2.126 121.997 119.914 -0.072 0.000 2.715 219 V HA 0.487 4.607 4.120 0.000 0.000 0.310 219 V C -1.034 175.008 176.094 -0.087 0.000 1.054 219 V CA -0.775 61.479 62.300 -0.077 0.000 0.928 219 V CB 2.226 33.989 31.823 -0.100 0.000 1.007 219 V HN 0.682 nan 8.190 nan 0.000 0.437 220 D N 2.642 123.000 120.400 -0.069 0.000 2.476 220 D HA 0.417 5.057 4.640 0.000 0.000 0.251 220 D C -0.848 175.423 176.300 -0.049 0.000 1.291 220 D CA -0.533 53.427 54.000 -0.067 0.000 0.939 220 D CB 1.118 41.894 40.800 -0.039 0.000 1.221 220 D HN 0.158 nan 8.370 nan 0.000 0.567 221 K N 2.098 122.457 120.400 -0.069 0.000 2.265 221 K HA 0.366 4.686 4.320 0.000 0.000 0.267 221 K C -0.080 176.530 176.600 0.017 0.000 0.994 221 K CA -0.589 55.682 56.287 -0.026 0.000 0.860 221 K CB 1.612 34.087 32.500 -0.042 0.000 1.099 221 K HN 0.250 nan 8.250 nan 0.000 0.448 222 K N 2.434 122.872 120.400 0.062 0.000 2.322 222 K HA 0.211 4.531 4.320 0.000 0.000 0.283 222 K C -0.061 176.630 176.600 0.152 0.000 1.042 222 K CA -0.557 55.799 56.287 0.117 0.000 0.958 222 K CB 0.521 33.093 32.500 0.119 0.000 0.984 222 K HN 0.279 nan 8.250 nan 0.000 0.473 223 I N 3.658 124.352 120.570 0.207 0.000 2.276 223 I HA 0.028 4.198 4.170 0.000 0.000 0.290 223 I C 0.402 176.740 176.117 0.369 0.000 1.109 223 I CA -0.041 61.378 61.300 0.198 0.000 1.229 223 I CB 0.486 38.559 38.000 0.121 0.000 1.452 223 I HN 0.453 nan 8.210 nan 0.000 0.497 224 E N 8.949 129.340 120.200 0.319 0.000 2.242 224 E HA 0.350 4.700 4.350 0.000 0.000 0.275 224 E C -1.943 174.882 176.600 0.374 0.000 1.002 224 E CA -1.800 54.802 56.400 0.337 0.000 0.841 224 E CB 1.803 31.615 29.700 0.186 0.000 1.109 224 E HN 0.233 nan 8.360 nan 0.000 0.394 225 P HA -0.104 nan 4.420 nan 0.000 0.239 225 P C -0.031 177.434 177.300 0.274 0.000 1.184 225 P CA 0.152 63.515 63.100 0.438 0.000 0.760 225 P CB -0.394 31.385 31.700 0.133 0.000 0.884 226 R N 0.344 120.952 120.500 0.180 0.000 4.712 226 R HA 0.075 4.415 4.340 0.000 0.000 0.137 226 R C 0.267 176.627 176.300 0.102 0.000 0.264 226 R CA 0.599 56.769 56.100 0.117 0.000 0.887 226 R CB -1.790 28.568 30.300 0.096 0.000 1.016 226 R HN 0.195 nan 8.270 nan 0.000 0.307 227 G N 0.000 108.857 108.800 0.095 0.000 5.446 227 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 227 G CA 0.000 45.145 45.100 0.075 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925