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 2fir_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNXXX XXXXGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWXXXXXXX KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.724 174.700 0.040 0.000 1.109 6 T CA 0.000 62.118 62.100 0.030 0.000 1.349 6 T CB 0.000 68.884 68.868 0.027 0.000 0.612 7 V N -1.128 118.826 119.914 0.068 0.000 2.769 7 V HA 1.009 5.129 4.120 0.000 0.000 0.312 7 V C 0.442 176.611 176.094 0.124 0.000 1.061 7 V CA -0.960 61.395 62.300 0.092 0.000 0.931 7 V CB 1.101 32.999 31.823 0.125 0.000 1.010 7 V HN 1.645 nan 8.190 nan 0.000 0.433 8 A N 2.756 125.639 122.820 0.106 0.000 2.388 8 A HA 0.817 5.137 4.320 0.000 0.000 0.257 8 A C 0.684 178.384 177.584 0.193 0.000 1.095 8 A CA 0.116 52.214 52.037 0.101 0.000 0.791 8 A CB 0.375 19.390 19.000 0.026 0.000 1.029 8 A HN 2.147 nan 8.150 nan 0.000 0.489 9 A N 1.325 124.219 122.820 0.124 0.000 2.425 9 A HA 0.597 4.917 4.320 0.000 0.000 0.249 9 A C -0.150 177.501 177.584 0.110 0.000 1.084 9 A CA 0.001 52.076 52.037 0.063 0.000 0.781 9 A CB -0.177 18.663 19.000 -0.267 0.000 1.019 9 A HN 1.450 nan 8.150 nan 0.000 0.490 10 Y N -0.936 119.397 120.300 0.055 0.000 2.693 10 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 10 Y C 0.240 176.173 175.900 0.055 0.000 1.092 10 Y CA -1.859 56.263 58.100 0.035 0.000 1.131 10 Y CB 0.433 38.912 38.460 0.032 0.000 1.318 10 Y HN 0.598 nan 8.280 nan 0.000 0.510 11 N N -0.427 118.383 118.700 0.184 0.000 2.721 11 N HA -0.178 4.562 4.740 0.000 0.000 0.249 11 N C -1.371 174.153 175.510 0.023 0.000 1.072 11 N CA 0.643 53.749 53.050 0.094 0.000 0.710 11 N CB -1.353 37.182 38.487 0.080 0.000 0.993 11 N HN 0.629 nan 8.380 nan 0.000 0.547 12 L N 0.334 121.568 121.223 0.018 0.000 2.513 12 L HA 0.149 4.489 4.340 0.000 0.000 0.272 12 L C 0.951 177.785 176.870 -0.060 0.000 1.187 12 L CA 1.077 55.894 54.840 -0.039 0.000 0.895 12 L CB 0.475 42.470 42.059 -0.106 0.000 1.147 12 L HN 0.083 nan 8.230 nan 0.000 0.483 13 T N 1.623 116.106 114.554 -0.120 0.000 2.912 13 T HA 0.380 4.730 4.350 0.000 0.000 0.299 13 T C -1.067 173.525 174.700 -0.181 0.000 1.052 13 T CA -0.524 61.532 62.100 -0.073 0.000 0.996 13 T CB 0.795 69.654 68.868 -0.015 0.000 1.070 13 T HN 0.298 nan 8.240 nan 0.000 0.465 14 W N 2.984 124.236 121.300 -0.080 0.000 2.331 14 W HA 0.485 5.145 4.660 0.000 0.000 0.306 14 W C 0.292 176.703 176.519 -0.179 0.000 1.162 14 W CA -0.812 56.392 57.345 -0.235 0.000 1.232 14 W CB 0.834 30.005 29.460 -0.482 0.000 1.235 14 W HN 0.072 nan 8.180 nan 0.000 0.479 15 K N 3.255 123.678 120.400 0.037 0.000 2.389 15 K HA 0.441 4.761 4.320 0.000 0.000 0.261 15 K C -0.764 175.851 176.600 0.024 0.000 1.014 15 K CA -0.588 55.713 56.287 0.023 0.000 0.920 15 K CB 1.757 34.248 32.500 -0.016 0.000 1.149 15 K HN 0.290 nan 8.250 nan 0.000 0.444 16 S N 1.557 117.290 115.700 0.054 0.000 2.571 16 S HA 0.641 5.111 4.470 0.000 0.000 0.284 16 S C -1.234 173.398 174.600 0.053 0.000 1.128 16 S CA -0.360 57.889 58.200 0.081 0.000 0.970 16 S CB 1.041 64.364 63.200 0.205 0.000 1.039 16 S HN 0.439 nan 8.310 nan 0.000 0.485 17 T N 4.426 118.989 114.554 0.014 0.000 3.109 17 T HA 0.391 4.741 4.350 0.000 0.000 0.311 17 T C -0.531 174.134 174.700 -0.058 0.000 1.011 17 T CA -0.675 61.405 62.100 -0.034 0.000 1.026 17 T CB 1.020 69.877 68.868 -0.018 0.000 1.047 17 T HN 0.717 nan 8.240 nan 0.000 0.448 18 N N 1.678 120.287 118.700 -0.152 0.000 2.735 18 N HA -0.196 4.544 4.740 0.000 0.000 0.248 18 N C 0.062 175.579 175.510 0.012 0.000 1.083 18 N CA 0.854 53.825 53.050 -0.131 0.000 0.703 18 N CB -1.461 37.023 38.487 -0.005 0.000 1.005 18 N HN 0.800 nan 8.380 nan 0.000 0.550 19 F N -4.238 115.777 119.950 0.107 0.000 2.656 19 F HA -0.301 4.226 4.527 0.001 0.000 0.381 19 F C 0.929 176.778 175.800 0.083 0.000 0.603 19 F CA 1.091 59.156 58.000 0.108 0.000 1.335 19 F CB -1.483 37.572 39.000 0.091 0.000 1.836 19 F HN 0.117 nan 8.300 nan 0.000 0.290 20 K N 2.029 122.524 120.400 0.158 0.000 2.292 20 K HA 0.481 4.801 4.320 0.000 0.000 0.290 20 K C -0.363 176.293 176.600 0.094 0.000 1.083 20 K CA 0.371 56.718 56.287 0.100 0.000 0.918 20 K CB 0.524 33.048 32.500 0.040 0.000 1.089 20 K HN 0.124 nan 8.250 nan 0.000 0.473 21 T N 6.045 120.664 114.554 0.108 0.000 2.791 21 T HA 0.464 4.814 4.350 0.000 0.000 0.288 21 T C -0.473 174.267 174.700 0.068 0.000 0.999 21 T CA -0.735 61.422 62.100 0.095 0.000 0.952 21 T CB 0.413 69.363 68.868 0.137 0.000 0.938 21 T HN 0.320 nan 8.240 nan 0.000 0.444 22 I N 3.977 124.560 120.570 0.021 0.000 2.436 22 I HA 0.415 4.586 4.170 0.000 0.000 0.289 22 I C -0.341 175.705 176.117 -0.118 0.000 1.010 22 I CA -1.091 60.185 61.300 -0.039 0.000 1.098 22 I CB 1.609 39.575 38.000 -0.057 0.000 1.266 22 I HN 0.481 nan 8.210 nan 0.000 0.434 23 L N 6.852 127.952 121.223 -0.205 0.000 2.312 23 L HA 0.467 4.807 4.340 0.000 0.000 0.281 23 L C -0.064 176.734 176.870 -0.120 0.000 1.070 23 L CA 0.406 55.025 54.840 -0.368 0.000 0.805 23 L CB 0.821 42.521 42.059 -0.599 0.000 1.174 23 L HN 0.589 nan 8.230 nan 0.000 0.434 24 E N 3.391 123.512 120.200 -0.131 0.000 2.299 24 E HA 0.648 4.998 4.350 0.000 0.000 0.265 24 E C -1.762 174.840 176.600 0.004 0.000 0.911 24 E CA -0.505 55.784 56.400 -0.185 0.000 0.789 24 E CB 1.975 31.543 29.700 -0.220 0.000 1.246 24 E HN 0.675 nan 8.360 nan 0.000 0.427 25 W N -0.223 120.896 121.300 -0.300 0.000 2.895 25 W HA 0.483 5.143 4.660 0.001 0.000 0.377 25 W C -1.455 174.841 176.519 -0.370 0.000 1.191 25 W CA -0.683 56.456 57.345 -0.342 0.000 1.179 25 W CB 0.531 29.753 29.460 -0.397 0.000 1.469 25 W HN 0.220 nan 8.180 nan 0.000 0.577 26 E N 1.286 121.336 120.200 -0.249 0.000 2.359 26 E HA 0.549 4.899 4.350 0.000 0.000 0.266 26 E C -2.563 173.822 176.600 -0.359 0.000 0.920 26 E CA -1.932 54.190 56.400 -0.464 0.000 0.788 26 E CB 2.982 32.184 29.700 -0.830 0.000 1.279 26 E HN 0.150 nan 8.360 nan 0.000 0.438 27 P HA 0.250 nan 4.420 nan 0.000 0.288 27 P C -0.985 176.374 177.300 0.098 0.000 1.297 27 P CA -0.866 62.217 63.100 -0.029 0.000 0.864 27 P CB 1.024 32.825 31.700 0.169 0.000 1.237 28 K N 1.476 121.914 120.400 0.064 0.000 2.379 28 K HA 0.241 4.561 4.320 0.000 0.000 0.284 28 K C -1.790 174.896 176.600 0.143 0.000 1.044 28 K CA -1.610 54.725 56.287 0.080 0.000 0.974 28 K CB -0.907 31.612 32.500 0.031 0.000 0.962 28 K HN 0.425 nan 8.250 nan 0.000 0.474 29 P HA 0.090 nan 4.420 nan 0.000 0.271 29 P C -0.607 176.718 177.300 0.042 0.000 1.216 29 P CA -0.305 62.849 63.100 0.090 0.000 0.771 29 P CB 0.746 32.427 31.700 -0.032 0.000 0.864 30 V N 4.292 124.224 119.914 0.030 0.000 2.409 30 V HA 0.194 4.314 4.120 0.000 0.000 0.290 30 V C 0.493 176.592 176.094 0.008 0.000 1.017 30 V CA -0.553 61.761 62.300 0.023 0.000 0.841 30 V CB 0.327 32.170 31.823 0.034 0.000 1.003 30 V HN 0.673 nan 8.190 nan 0.000 0.426 31 N N 3.122 121.822 118.700 0.000 0.000 2.735 31 N HA -0.213 4.527 4.740 0.000 0.000 0.248 31 N C -0.129 175.372 175.510 -0.014 0.000 1.083 31 N CA 1.318 54.366 53.050 -0.004 0.000 0.703 31 N CB -0.557 37.932 38.487 0.003 0.000 1.005 31 N HN 0.974 nan 8.380 nan 0.000 0.550 32 Q N -2.221 117.552 119.800 -0.045 0.000 2.472 32 Q HA 0.663 5.003 4.340 0.000 0.000 0.281 32 Q C -1.083 174.808 176.000 -0.182 0.000 0.997 32 Q CA -1.101 54.650 55.803 -0.087 0.000 0.828 32 Q CB 1.824 30.498 28.738 -0.107 0.000 1.443 32 Q HN 0.063 nan 8.270 nan 0.000 0.390 33 V N -1.398 118.438 119.914 -0.129 0.000 3.113 33 V HA 0.736 4.856 4.120 0.000 0.000 0.316 33 V C -1.406 174.613 176.094 -0.125 0.000 1.125 33 V CA -0.755 61.491 62.300 -0.090 0.000 1.026 33 V CB 1.560 33.486 31.823 0.171 0.000 1.080 33 V HN 0.816 nan 8.190 nan 0.000 0.444 34 Y N -0.689 119.790 120.300 0.298 0.000 2.524 34 Y HA 0.827 5.377 4.550 0.000 0.000 0.344 34 Y C 0.357 176.359 175.900 0.169 0.000 1.012 34 Y CA -0.727 57.498 58.100 0.209 0.000 1.068 34 Y CB 2.550 41.154 38.460 0.242 0.000 1.249 34 Y HN 0.777 nan 8.280 nan 0.000 0.468 35 T N 1.974 116.659 114.554 0.218 0.000 2.916 35 T HA 0.580 4.930 4.350 0.000 0.000 0.298 35 T C -1.165 173.389 174.700 -0.243 0.000 1.031 35 T CA -0.664 61.453 62.100 0.028 0.000 0.993 35 T CB 1.486 70.457 68.868 0.170 0.000 1.045 35 T HN 0.315 nan 8.240 nan 0.000 0.454 36 V N 3.414 123.140 119.914 -0.314 0.000 2.547 36 V HA 0.524 4.644 4.120 0.000 0.000 0.299 36 V C -0.250 175.629 176.094 -0.359 0.000 1.040 36 V CA -0.764 61.293 62.300 -0.405 0.000 0.913 36 V CB 1.814 33.441 31.823 -0.326 0.000 0.992 36 V HN 0.795 nan 8.190 nan 0.000 0.449 37 Q N 3.284 122.862 119.800 -0.370 0.000 2.377 37 Q HA 0.701 5.041 4.340 0.000 0.000 0.271 37 Q C -1.224 174.871 176.000 0.158 0.000 1.077 37 Q CA -0.623 55.097 55.803 -0.137 0.000 0.820 37 Q CB 3.366 31.908 28.738 -0.327 0.000 1.347 37 Q HN 0.719 nan 8.270 nan 0.000 0.444 38 I N 0.986 121.729 120.570 0.287 0.000 2.686 38 I HA 0.571 4.741 4.170 0.000 0.000 0.295 38 I C -1.282 174.932 176.117 0.161 0.000 1.114 38 I CA -0.267 61.208 61.300 0.291 0.000 1.038 38 I CB 1.946 40.079 38.000 0.222 0.000 1.238 38 I HN 0.845 nan 8.210 nan 0.000 0.420 39 S N 3.103 118.764 115.700 -0.065 0.000 2.625 39 S HA 0.656 5.126 4.470 0.000 0.000 0.271 39 S C -0.596 173.836 174.600 -0.281 0.000 1.161 39 S CA -0.511 57.474 58.200 -0.358 0.000 0.820 39 S CB 1.699 64.191 63.200 -1.179 0.000 1.137 39 S HN 0.745 nan 8.310 nan 0.000 0.470 40 T N -1.405 112.937 114.554 -0.354 0.000 2.934 40 T HA 0.488 4.838 4.350 0.000 0.000 0.283 40 T C 0.936 175.425 174.700 -0.350 0.000 1.005 40 T CA -0.844 61.009 62.100 -0.413 0.000 1.041 40 T CB 1.284 69.904 68.868 -0.414 0.000 1.042 40 T HN 0.757 nan 8.240 nan 0.000 0.505 41 K N 0.535 120.771 120.400 -0.273 0.000 2.189 41 K HA -0.177 4.143 4.320 0.000 0.000 0.207 41 K C 1.641 178.136 176.600 -0.175 0.000 1.046 41 K CA 1.942 58.114 56.287 -0.193 0.000 0.928 41 K CB -0.298 32.124 32.500 -0.130 0.000 0.720 41 K HN 0.790 nan 8.250 nan 0.000 0.458 42 S N -1.764 113.830 115.700 -0.178 0.000 2.730 42 S HA 0.246 4.716 4.470 0.000 0.000 0.244 42 S C 0.238 174.753 174.600 -0.141 0.000 1.022 42 S CA -0.429 57.693 58.200 -0.130 0.000 1.014 42 S CB 1.245 64.389 63.200 -0.093 0.000 0.963 42 S HN 0.243 nan 8.310 nan 0.000 0.540 43 G N 0.500 109.175 108.800 -0.208 0.000 2.521 43 G HA2 0.556 4.516 3.960 0.000 0.000 0.323 43 G HA3 0.556 4.516 3.960 0.000 0.000 0.323 43 G C -1.141 173.623 174.900 -0.226 0.000 1.211 43 G CA -0.638 44.354 45.100 -0.181 0.000 0.979 43 G HN 0.245 nan 8.290 nan 0.000 0.490 44 D N -0.625 119.701 120.400 -0.124 0.000 2.339 44 D HA 0.147 4.788 4.640 0.000 0.000 0.245 44 D C -0.428 175.824 176.300 -0.080 0.000 1.115 44 D CA 0.357 54.327 54.000 -0.051 0.000 0.917 44 D CB 0.899 41.724 40.800 0.041 0.000 1.192 44 D HN 0.294 nan 8.370 nan 0.000 0.428 45 W N 1.322 122.639 121.300 0.028 0.000 2.287 45 W HA 0.199 4.859 4.660 0.000 0.000 0.313 45 W C 0.729 177.263 176.519 0.025 0.000 1.267 45 W CA -0.522 56.834 57.345 0.019 0.000 1.201 45 W CB 0.718 30.176 29.460 -0.004 0.000 1.196 45 W HN -0.210 nan 8.180 nan 0.000 0.536 46 K N 2.608 123.160 120.400 0.253 0.000 2.182 46 K HA 0.474 4.794 4.320 0.000 0.000 0.262 46 K C -0.417 176.269 176.600 0.143 0.000 0.957 46 K CA -0.821 55.570 56.287 0.173 0.000 0.842 46 K CB 1.872 34.450 32.500 0.129 0.000 1.099 46 K HN 0.264 nan 8.250 nan 0.000 0.438 47 S N 2.272 118.066 115.700 0.157 0.000 2.585 47 S HA 0.457 4.927 4.470 0.000 0.000 0.277 47 S C -0.226 174.367 174.600 -0.012 0.000 1.241 47 S CA -0.651 57.620 58.200 0.119 0.000 1.041 47 S CB 0.746 64.132 63.200 0.309 0.000 0.987 47 S HN 0.309 nan 8.310 nan 0.000 0.512 48 K N 0.099 120.272 120.400 -0.378 0.000 2.533 48 K HA 0.368 4.688 4.320 0.000 0.000 0.272 48 K C -0.698 175.394 176.600 -0.847 0.000 0.985 48 K CA -0.794 55.098 56.287 -0.658 0.000 0.876 48 K CB 1.276 33.615 32.500 -0.268 0.000 1.452 48 K HN 0.796 nan 8.250 nan 0.000 0.439 49 c N 1.484 119.607 118.600 -0.795 0.000 3.899 49 c HA -0.158 4.412 4.570 0.000 0.000 0.297 49 c C 0.259 174.143 174.090 -0.344 0.000 1.371 49 c CA -0.156 55.928 56.329 -0.408 0.000 2.088 49 c CB -3.072 39.368 42.510 -0.117 0.000 1.346 49 c HN 0.559 nan 8.230 nan 0.000 0.658 50 F N -0.259 119.662 119.950 -0.049 0.000 2.590 50 F HA 0.356 4.883 4.527 0.000 0.000 0.389 50 F C 1.136 176.875 175.800 -0.102 0.000 1.049 50 F CA 0.058 57.920 58.000 -0.230 0.000 1.199 50 F CB -0.436 38.400 39.000 -0.274 0.000 1.058 50 F HN 0.479 nan 8.300 nan 0.000 0.556 51 Y N 0.202 120.686 120.300 0.308 0.000 3.225 51 Y HA -0.295 4.255 4.550 0.000 0.000 0.211 51 Y C 0.930 176.948 175.900 0.196 0.000 1.223 51 Y CA 0.509 58.752 58.100 0.239 0.000 1.284 51 Y CB -2.498 36.061 38.460 0.165 0.000 1.367 51 Y HN 0.743 nan 8.280 nan 0.000 0.566 52 T N -0.295 114.439 114.554 0.300 0.000 2.904 52 T HA 0.389 4.740 4.350 0.000 0.000 0.290 52 T C 1.306 176.178 174.700 0.287 0.000 1.018 52 T CA 0.244 62.497 62.100 0.255 0.000 1.075 52 T CB 0.887 69.886 68.868 0.219 0.000 0.986 52 T HN 0.455 nan 8.240 nan 0.000 0.523 53 T N 0.278 114.955 114.554 0.204 0.000 3.069 53 T HA 0.237 4.588 4.350 0.000 0.000 0.252 53 T C 0.292 175.099 174.700 0.178 0.000 1.053 53 T CA -0.457 61.750 62.100 0.178 0.000 0.964 53 T CB 0.047 68.973 68.868 0.097 0.000 1.005 53 T HN 0.459 nan 8.240 nan 0.000 0.532 54 D N 3.179 123.658 120.400 0.131 0.000 2.361 54 D HA 0.241 4.881 4.640 0.000 0.000 0.239 54 D C 1.017 177.202 176.300 -0.191 0.000 1.200 54 D CA 0.399 54.375 54.000 -0.040 0.000 0.915 54 D CB 1.078 41.830 40.800 -0.081 0.000 1.170 54 D HN 0.377 nan 8.370 nan 0.000 0.444 55 T N -2.700 111.485 114.554 -0.614 0.000 3.293 55 T HA 0.331 4.681 4.350 0.000 0.000 0.276 55 T C 0.080 173.612 174.700 -1.948 0.000 1.003 55 T CA -0.670 60.535 62.100 -1.493 0.000 0.916 55 T CB -0.333 67.942 68.868 -0.989 0.000 1.134 55 T HN 0.526 nan 8.240 nan 0.000 0.530 56 E N -0.634 118.743 120.200 -1.372 0.000 2.433 56 E HA 0.654 5.004 4.350 0.000 0.000 0.278 56 E C -1.839 174.589 176.600 -0.288 0.000 0.976 56 E CA -1.306 54.612 56.400 -0.803 0.000 0.793 56 E CB 1.711 31.158 29.700 -0.422 0.000 1.311 56 E HN 0.136 nan 8.360 nan 0.000 0.460 57 c N 1.883 120.468 118.600 -0.024 0.000 2.832 57 c HA 0.371 4.941 4.570 0.000 0.000 0.383 57 c C -1.511 172.569 174.090 -0.016 0.000 1.046 57 c CA -0.569 55.789 56.329 0.048 0.000 1.242 57 c CB 0.791 43.391 42.510 0.150 0.000 1.693 57 c HN 0.884 nan 8.230 nan 0.000 0.497 58 D N 3.696 124.081 120.400 -0.024 0.000 2.339 58 D HA 0.342 4.982 4.640 0.000 0.000 0.256 58 D C 0.464 176.763 176.300 -0.002 0.000 1.214 58 D CA 0.167 54.160 54.000 -0.012 0.000 0.877 58 D CB 0.677 41.475 40.800 -0.004 0.000 1.111 58 D HN 0.635 nan 8.370 nan 0.000 0.478 59 L N 3.160 124.397 121.223 0.024 0.000 2.959 59 L HA 0.108 4.448 4.340 0.000 0.000 0.259 59 L C 1.942 178.838 176.870 0.044 0.000 1.185 59 L CA -0.175 54.689 54.840 0.041 0.000 0.998 59 L CB 0.208 42.324 42.059 0.096 0.000 1.337 59 L HN 0.385 nan 8.230 nan 0.000 0.555 60 T N -0.134 114.452 114.554 0.054 0.000 2.624 60 T HA -0.227 4.123 4.350 0.000 0.000 0.268 60 T C 1.258 175.988 174.700 0.050 0.000 1.041 60 T CA 2.077 64.219 62.100 0.070 0.000 1.159 60 T CB -0.126 68.792 68.868 0.083 0.000 0.863 60 T HN 0.308 nan 8.240 nan 0.000 0.434 61 D N 0.412 120.839 120.400 0.046 0.000 2.263 61 D HA -0.053 4.587 4.640 0.000 0.000 0.208 61 D C 2.304 178.617 176.300 0.021 0.000 0.971 61 D CA 0.676 54.701 54.000 0.042 0.000 0.867 61 D CB -0.122 40.707 40.800 0.049 0.000 0.929 61 D HN 0.343 nan 8.370 nan 0.000 0.492 62 E N 0.117 120.317 120.200 0.001 0.000 2.060 62 E HA -0.036 4.314 4.350 0.000 0.000 0.189 62 E C 2.334 178.874 176.600 -0.101 0.000 0.974 62 E CA 0.254 56.646 56.400 -0.012 0.000 0.808 62 E CB -0.269 29.432 29.700 0.001 0.000 0.768 62 E HN 0.455 nan 8.360 nan 0.000 0.453 63 I N -0.150 120.269 120.570 -0.251 0.000 2.493 63 I HA -0.151 4.019 4.170 0.000 0.000 0.254 63 I C 2.078 178.112 176.117 -0.138 0.000 1.160 63 I CA 0.962 61.992 61.300 -0.450 0.000 1.445 63 I CB -0.748 37.011 38.000 -0.402 0.000 1.086 63 I HN -0.067 nan 8.210 nan 0.000 0.433 64 V N -1.566 118.307 119.914 -0.068 0.000 3.444 64 V HA 0.065 4.186 4.120 0.000 0.000 0.271 64 V C 2.058 178.117 176.094 -0.059 0.000 1.188 64 V CA 0.913 63.164 62.300 -0.082 0.000 1.168 64 V CB -1.431 30.377 31.823 -0.024 0.000 0.810 64 V HN 0.429 nan 8.190 nan 0.000 0.500 65 K N 0.690 121.085 120.400 -0.008 0.000 2.155 65 K HA 0.028 4.348 4.320 0.000 0.000 0.203 65 K C 0.299 176.899 176.600 -0.000 0.000 1.052 65 K CA 1.178 57.471 56.287 0.009 0.000 0.948 65 K CB 0.092 32.619 32.500 0.045 0.000 0.728 65 K HN 0.573 nan 8.250 nan 0.000 0.448 66 D N -0.236 120.184 120.400 0.034 0.000 2.318 66 D HA -0.005 4.635 4.640 0.000 0.000 0.233 66 D C 0.563 176.885 176.300 0.036 0.000 1.348 66 D CA -0.228 53.773 54.000 0.001 0.000 0.983 66 D CB 1.217 42.017 40.800 -0.000 0.000 1.416 66 D HN -0.128 nan 8.370 nan 0.000 0.558 67 V N 1.659 121.511 119.914 -0.103 0.000 2.867 67 V HA -0.033 4.087 4.120 0.000 0.000 0.260 67 V C 1.477 177.583 176.094 0.021 0.000 1.099 67 V CA 1.103 63.336 62.300 -0.112 0.000 1.122 67 V CB -0.516 31.011 31.823 -0.492 0.000 0.708 67 V HN 0.326 nan 8.190 nan 0.000 0.490 68 K N -0.444 119.914 120.400 -0.069 0.000 2.404 68 K HA 0.193 4.513 4.320 0.000 0.000 0.194 68 K C 0.956 177.494 176.600 -0.105 0.000 1.023 68 K CA -0.186 56.029 56.287 -0.119 0.000 1.094 68 K CB 0.155 32.494 32.500 -0.269 0.000 0.841 68 K HN 0.474 nan 8.250 nan 0.000 0.523 69 Q N 0.808 120.554 119.800 -0.091 0.000 2.382 69 Q HA 0.127 4.468 4.340 0.000 0.000 0.229 69 Q C -0.345 175.477 176.000 -0.297 0.000 1.006 69 Q CA 0.590 56.235 55.803 -0.264 0.000 0.916 69 Q CB 1.405 29.856 28.738 -0.479 0.000 1.235 69 Q HN -0.056 nan 8.270 nan 0.000 0.512 70 T N 2.389 116.702 114.554 -0.402 0.000 2.772 70 T HA 0.461 4.811 4.350 0.000 0.000 0.288 70 T C -0.941 173.541 174.700 -0.363 0.000 0.994 70 T CA -0.335 61.607 62.100 -0.264 0.000 0.951 70 T CB 0.055 68.823 68.868 -0.166 0.000 0.933 70 T HN 0.218 nan 8.240 nan 0.000 0.447 71 Y N 2.283 122.539 120.300 -0.073 0.000 2.419 71 Y HA 0.698 5.248 4.550 0.001 0.000 0.328 71 Y C 0.042 175.997 175.900 0.092 0.000 1.162 71 Y CA -1.546 56.549 58.100 -0.008 0.000 1.174 71 Y CB 1.064 39.544 38.460 0.034 0.000 1.228 71 Y HN 0.280 nan 8.280 nan 0.000 0.473 72 L N 1.933 123.332 121.223 0.294 0.000 2.401 72 L HA 0.886 5.227 4.340 0.000 0.000 0.266 72 L C -1.205 175.944 176.870 0.465 0.000 0.991 72 L CA -0.583 54.480 54.840 0.371 0.000 0.818 72 L CB 1.588 43.792 42.059 0.241 0.000 1.321 72 L HN 0.811 nan 8.230 nan 0.000 0.413 73 A N 5.224 128.342 122.820 0.497 0.000 2.430 73 A HA 0.984 5.304 4.320 0.000 0.000 0.300 73 A C -1.058 176.633 177.584 0.178 0.000 1.124 73 A CA -0.709 51.527 52.037 0.332 0.000 0.766 73 A CB 1.893 20.959 19.000 0.109 0.000 1.328 73 A HN 0.784 nan 8.150 nan 0.000 0.424 74 R N -0.371 120.116 120.500 -0.021 0.000 2.668 74 R HA 0.695 5.035 4.340 0.000 0.000 0.272 74 R C -2.176 173.901 176.300 -0.371 0.000 1.019 74 R CA -0.719 55.297 56.100 -0.139 0.000 0.894 74 R CB 1.580 31.798 30.300 -0.136 0.000 1.228 74 R HN 0.339 nan 8.270 nan 0.000 0.460 75 V N 3.375 123.086 119.914 -0.338 0.000 2.334 75 V HA 0.394 4.514 4.120 0.000 0.000 0.281 75 V C -0.674 175.350 176.094 -0.117 0.000 1.016 75 V CA -0.645 61.348 62.300 -0.512 0.000 0.832 75 V CB 0.859 32.079 31.823 -1.004 0.000 0.999 75 V HN 0.524 nan 8.190 nan 0.000 0.439 76 F N 2.161 121.946 119.950 -0.275 0.000 2.399 76 F HA 0.446 4.973 4.527 0.000 0.000 0.342 76 F C 0.983 176.615 175.800 -0.280 0.000 1.106 76 F CA -0.683 57.124 58.000 -0.322 0.000 1.196 76 F CB 1.381 40.047 39.000 -0.557 0.000 1.163 76 F HN 0.335 nan 8.300 nan 0.000 0.547 77 S N 3.580 119.216 115.700 -0.108 0.000 2.456 77 S HA 0.548 5.018 4.470 0.000 0.000 0.316 77 S C -1.078 173.416 174.600 -0.177 0.000 1.089 77 S CA -0.408 57.758 58.200 -0.057 0.000 1.101 77 S CB 0.323 63.554 63.200 0.051 0.000 0.995 77 S HN 0.393 nan 8.310 nan 0.000 0.468 78 Y N 2.722 123.062 120.300 0.066 0.000 2.468 78 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 78 Y C -2.341 173.559 175.900 0.001 0.000 1.021 78 Y CA -2.664 55.470 58.100 0.057 0.000 1.079 78 Y CB 1.552 40.097 38.460 0.143 0.000 1.226 78 Y HN 0.436 nan 8.280 nan 0.000 0.460 79 P HA 0.202 nan 4.420 nan 0.000 0.281 79 P C -1.103 176.218 177.300 0.034 0.000 1.249 79 P CA -0.574 62.566 63.100 0.067 0.000 0.810 79 P CB 0.807 32.536 31.700 0.049 0.000 1.008 80 A N 1.923 124.748 122.820 0.008 0.000 2.545 80 A HA 0.447 4.767 4.320 0.000 0.000 0.253 80 A C 1.327 178.894 177.584 -0.029 0.000 1.074 80 A CA 1.244 53.273 52.037 -0.013 0.000 0.760 80 A CB -1.521 17.472 19.000 -0.010 0.000 1.005 80 A HN 0.804 nan 8.150 nan 0.000 0.506 81 G N 2.549 111.315 108.800 -0.056 0.000 3.898 81 G HA2 -0.107 3.854 3.960 0.000 0.000 0.196 81 G HA3 -0.107 3.854 3.960 0.000 0.000 0.196 81 G C 0.035 174.864 174.900 -0.118 0.000 1.322 81 G CA 0.164 45.223 45.100 -0.069 0.000 0.942 81 G HN 0.796 nan 8.290 nan 0.000 0.400 91 E N 3.133 123.309 120.200 -0.040 0.000 2.415 91 E HA 0.187 4.537 4.350 0.000 0.000 0.263 91 E C -1.371 175.164 176.600 -0.110 0.000 0.995 91 E CA -0.745 55.594 56.400 -0.101 0.000 0.915 91 E CB 1.270 30.913 29.700 -0.094 0.000 0.951 91 E HN 0.428 nan 8.360 nan 0.000 0.449 92 P HA 0.067 nan 4.420 nan 0.000 0.274 92 P C -0.663 176.558 177.300 -0.132 0.000 1.246 92 P CA -0.567 62.392 63.100 -0.235 0.000 0.795 92 P CB 0.678 32.043 31.700 -0.559 0.000 1.006 93 L N 2.197 123.368 121.223 -0.085 0.000 2.380 93 L HA 0.247 4.588 4.340 0.000 0.000 0.273 93 L C 0.028 176.918 176.870 0.032 0.000 1.138 93 L CA 0.163 54.977 54.840 -0.044 0.000 0.832 93 L CB -0.666 41.371 42.059 -0.036 0.000 1.124 93 L HN 0.465 nan 8.230 nan 0.000 0.454 94 Y N 1.257 121.512 120.300 -0.075 0.000 2.705 94 Y HA 0.811 5.361 4.550 0.000 0.000 0.332 94 Y C -1.156 174.731 175.900 -0.022 0.000 1.221 94 Y CA -1.448 56.642 58.100 -0.017 0.000 1.059 94 Y CB 1.298 39.821 38.460 0.106 0.000 1.298 94 Y HN 0.528 nan 8.280 nan 0.000 0.459 95 E N 0.985 121.229 120.200 0.074 0.000 2.331 95 E HA 0.429 4.780 4.350 0.000 0.000 0.275 95 E C -1.933 174.724 176.600 0.095 0.000 0.895 95 E CA -0.664 55.728 56.400 -0.014 0.000 0.753 95 E CB 1.413 31.091 29.700 -0.037 0.000 1.216 95 E HN 0.663 nan 8.360 nan 0.000 0.434 96 N N 1.158 119.928 118.700 0.117 0.000 2.508 96 N HA 0.350 5.090 4.740 0.000 0.000 0.285 96 N C -0.613 174.963 175.510 0.110 0.000 1.144 96 N CA -0.281 52.865 53.050 0.160 0.000 0.978 96 N CB 1.553 40.168 38.487 0.213 0.000 1.180 96 N HN 0.594 nan 8.380 nan 0.000 0.484 97 S N 0.447 116.231 115.700 0.140 0.000 2.730 97 S HA 0.647 5.118 4.470 0.000 0.000 0.284 97 S C -2.611 172.171 174.600 0.304 0.000 1.153 97 S CA -1.143 57.148 58.200 0.152 0.000 0.995 97 S CB 1.235 64.483 63.200 0.081 0.000 1.058 97 S HN 0.220 nan 8.310 nan 0.000 0.552 98 P HA 0.277 nan 4.420 nan 0.000 0.274 98 P C -0.407 177.175 177.300 0.470 0.000 1.237 98 P CA -0.458 62.864 63.100 0.370 0.000 0.793 98 P CB 0.305 32.229 31.700 0.373 0.000 0.977 99 E N 0.505 120.875 120.200 0.283 0.000 2.408 99 E HA 0.271 4.621 4.350 0.000 0.000 0.259 99 E C -0.848 175.822 176.600 0.118 0.000 1.110 99 E CA 0.239 56.766 56.400 0.211 0.000 0.929 99 E CB 0.328 30.093 29.700 0.108 0.000 0.971 99 E HN 0.322 nan 8.360 nan 0.000 0.438 100 F N 0.375 120.180 119.950 -0.241 0.000 2.607 100 F HA 0.214 4.741 4.527 0.000 0.000 0.322 100 F C -1.183 174.476 175.800 -0.236 0.000 1.176 100 F CA -0.428 57.268 58.000 -0.505 0.000 0.977 100 F CB 1.779 39.825 39.000 -1.589 0.000 1.242 100 F HN 0.138 nan 8.300 nan 0.000 0.465 101 T N 8.235 122.364 114.554 -0.708 0.000 2.874 101 T HA 0.251 4.601 4.350 0.000 0.000 0.321 101 T C -2.104 172.154 174.700 -0.736 0.000 1.075 101 T CA -1.286 60.539 62.100 -0.458 0.000 0.966 101 T CB 1.348 70.081 68.868 -0.225 0.000 1.001 101 T HN 0.343 nan 8.240 nan 0.000 0.476 102 P HA -0.203 nan 4.420 nan 0.000 0.215 102 P C 1.117 178.508 177.300 0.151 0.000 1.163 102 P CA 1.027 63.992 63.100 -0.226 0.000 0.894 102 P CB 0.033 31.901 31.700 0.281 0.000 0.791 103 Y N -0.229 120.162 120.300 0.152 0.000 2.256 103 Y HA -0.149 4.402 4.550 0.001 0.000 0.288 103 Y C 1.879 177.877 175.900 0.163 0.000 1.155 103 Y CA 1.463 59.683 58.100 0.200 0.000 1.203 103 Y CB -0.570 37.906 38.460 0.025 0.000 0.980 103 Y HN -0.154 nan 8.280 nan 0.000 0.530 104 L N -1.007 120.303 121.223 0.145 0.000 2.554 104 L HA 0.088 4.428 4.340 0.000 0.000 0.225 104 L C 1.303 178.140 176.870 -0.055 0.000 1.104 104 L CA 0.516 55.391 54.840 0.058 0.000 0.866 104 L CB 0.027 42.108 42.059 0.037 0.000 1.047 104 L HN 0.152 nan 8.230 nan 0.000 0.468 105 E N -1.354 118.751 120.200 -0.159 0.000 2.508 105 E HA 0.054 4.404 4.350 0.000 0.000 0.217 105 E C 0.566 177.164 176.600 -0.003 0.000 0.896 105 E CA -0.102 56.223 56.400 -0.126 0.000 1.118 105 E CB 0.881 30.435 29.700 -0.243 0.000 1.133 105 E HN 0.034 nan 8.360 nan 0.000 0.526 106 T N 1.870 116.400 114.554 -0.039 0.000 2.902 106 T HA 0.021 4.371 4.350 0.000 0.000 0.301 106 T C 0.211 174.854 174.700 -0.096 0.000 1.012 106 T CA -0.124 61.962 62.100 -0.024 0.000 1.151 106 T CB 0.142 68.822 68.868 -0.314 0.000 0.946 106 T HN 0.015 nan 8.240 nan 0.000 0.542 107 N N 4.250 122.923 118.700 -0.046 0.000 2.479 107 N HA 0.110 4.850 4.740 0.000 0.000 0.257 107 N C -0.223 175.215 175.510 -0.119 0.000 1.232 107 N CA -0.044 52.968 53.050 -0.064 0.000 0.920 107 N CB 0.634 39.109 38.487 -0.020 0.000 1.105 107 N HN 0.552 nan 8.380 nan 0.000 0.444 108 L N 1.332 122.479 121.223 -0.127 0.000 2.290 108 L HA 0.278 4.618 4.340 0.000 0.000 0.284 108 L C 1.503 178.336 176.870 -0.061 0.000 1.078 108 L CA -0.625 54.132 54.840 -0.138 0.000 0.815 108 L CB 0.709 42.657 42.059 -0.185 0.000 1.162 108 L HN 0.488 nan 8.230 nan 0.000 0.435 109 G N 2.001 110.781 108.800 -0.033 0.000 2.636 109 G HA2 0.070 4.030 3.960 0.000 0.000 0.246 109 G HA3 0.070 4.030 3.960 0.000 0.000 0.246 109 G C -0.383 174.537 174.900 0.034 0.000 1.216 109 G CA -0.381 44.720 45.100 0.002 0.000 0.854 109 G HN 0.673 nan 8.290 nan 0.000 0.572 110 Q N 0.559 120.380 119.800 0.035 0.000 2.289 110 Q HA 0.200 4.540 4.340 0.000 0.000 0.273 110 Q C -2.062 173.980 176.000 0.070 0.000 1.029 110 Q CA -1.115 54.719 55.803 0.052 0.000 0.896 110 Q CB 0.811 29.573 28.738 0.039 0.000 1.182 110 Q HN 0.224 nan 8.270 nan 0.000 0.385 111 P HA 0.321 nan 4.420 nan 0.000 0.281 111 P C -1.288 176.046 177.300 0.056 0.000 1.281 111 P CA -0.502 62.655 63.100 0.094 0.000 0.811 111 P CB 1.263 33.054 31.700 0.152 0.000 1.154 112 T N 0.557 115.124 114.554 0.023 0.000 2.921 112 T HA 0.453 4.804 4.350 0.000 0.000 0.297 112 T C -0.037 174.665 174.700 0.003 0.000 1.013 112 T CA -0.380 61.734 62.100 0.023 0.000 0.990 112 T CB 0.378 69.255 68.868 0.015 0.000 1.023 112 T HN 0.173 nan 8.240 nan 0.000 0.447 113 I N 3.361 123.952 120.570 0.035 0.000 2.436 113 I HA 0.098 4.268 4.170 0.000 0.000 0.289 113 I C 1.836 177.958 176.117 0.009 0.000 1.083 113 I CA -0.007 61.315 61.300 0.038 0.000 1.372 113 I CB 1.031 39.102 38.000 0.119 0.000 1.408 113 I HN 0.760 nan 8.210 nan 0.000 0.516 114 Q N 4.816 124.595 119.800 -0.034 0.000 2.049 114 Q HA -0.085 4.256 4.340 0.000 0.000 0.198 114 Q C 0.305 176.237 176.000 -0.112 0.000 0.971 114 Q CA 1.222 56.987 55.803 -0.063 0.000 0.833 114 Q CB 0.396 29.092 28.738 -0.070 0.000 0.896 114 Q HN 0.865 nan 8.270 nan 0.000 0.434 115 S N -1.716 113.908 115.700 -0.126 0.000 2.615 115 S HA 0.533 5.003 4.470 0.000 0.000 0.268 115 S C -1.406 173.088 174.600 -0.176 0.000 1.146 115 S CA -1.004 57.037 58.200 -0.266 0.000 0.818 115 S CB 0.798 63.863 63.200 -0.225 0.000 1.111 115 S HN 0.301 nan 8.310 nan 0.000 0.465 116 F N -0.794 119.081 119.950 -0.125 0.000 2.585 116 F HA 0.802 5.329 4.527 0.000 0.000 0.319 116 F C -0.640 175.087 175.800 -0.122 0.000 1.165 116 F CA -0.714 57.167 58.000 -0.199 0.000 0.949 116 F CB 1.476 40.283 39.000 -0.322 0.000 1.218 116 F HN 0.808 nan 8.300 nan 0.000 0.453 117 E N 2.400 122.613 120.200 0.022 0.000 2.176 117 E HA 0.241 4.592 4.350 0.000 0.000 0.267 117 E C -1.296 175.309 176.600 0.009 0.000 0.893 117 E CA -1.000 55.403 56.400 0.005 0.000 0.761 117 E CB 1.823 31.501 29.700 -0.038 0.000 1.133 117 E HN 0.781 nan 8.360 nan 0.000 0.409 118 Q N 3.701 123.520 119.800 0.033 0.000 2.472 118 Q HA 0.188 4.528 4.340 0.000 0.000 0.227 118 Q C -1.378 174.621 176.000 -0.002 0.000 1.156 118 Q CA -0.255 55.557 55.803 0.015 0.000 0.924 118 Q CB 0.433 29.196 28.738 0.041 0.000 1.354 118 Q HN 0.256 nan 8.270 nan 0.000 0.525 119 V N 4.615 124.518 119.914 -0.019 0.000 2.284 119 V HA 0.669 4.790 4.120 0.000 0.000 0.260 119 V C 1.018 177.101 176.094 -0.018 0.000 1.084 119 V CA 0.190 62.479 62.300 -0.019 0.000 0.894 119 V CB -0.491 31.316 31.823 -0.028 0.000 1.119 119 V HN 0.964 nan 8.190 nan 0.000 0.484 120 G N 4.206 113.000 108.800 -0.010 0.000 2.553 120 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 120 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 120 G C 0.664 175.559 174.900 -0.008 0.000 1.277 120 G CA 0.134 45.230 45.100 -0.007 0.000 0.910 120 G HN 0.850 nan 8.290 nan 0.000 0.576 121 T N 1.016 115.565 114.554 -0.007 0.000 3.380 121 T HA 0.373 4.723 4.350 0.000 0.000 0.250 121 T C 0.638 175.321 174.700 -0.029 0.000 1.082 121 T CA 1.606 63.702 62.100 -0.007 0.000 0.968 121 T CB -0.757 68.113 68.868 0.004 0.000 1.027 121 T HN 0.521 nan 8.240 nan 0.000 0.575 122 K N 0.252 120.627 120.400 -0.042 0.000 2.385 122 K HA 0.649 4.969 4.320 0.000 0.000 0.248 122 K C -1.389 175.159 176.600 -0.086 0.000 0.955 122 K CA -0.941 55.303 56.287 -0.071 0.000 0.816 122 K CB 2.772 35.237 32.500 -0.058 0.000 1.250 122 K HN -0.115 nan 8.250 nan 0.000 0.434 123 V N 2.015 121.846 119.914 -0.139 0.000 2.459 123 V HA 0.245 4.365 4.120 0.000 0.000 0.295 123 V C -0.345 175.642 176.094 -0.179 0.000 1.029 123 V CA -0.965 61.243 62.300 -0.152 0.000 0.874 123 V CB 1.534 33.233 31.823 -0.207 0.000 0.985 123 V HN 0.735 nan 8.190 nan 0.000 0.438 124 N N 3.754 122.376 118.700 -0.130 0.000 2.419 124 N HA 0.399 5.139 4.740 0.000 0.000 0.277 124 N C -1.242 174.185 175.510 -0.138 0.000 1.006 124 N CA -0.251 52.730 53.050 -0.114 0.000 0.923 124 N CB 1.943 40.385 38.487 -0.075 0.000 1.140 124 N HN 0.415 nan 8.380 nan 0.000 0.488 125 V N 3.161 122.990 119.914 -0.143 0.000 2.347 125 V HA 0.284 4.404 4.120 0.000 0.000 0.280 125 V C 0.276 176.369 176.094 -0.002 0.000 1.021 125 V CA -0.596 61.617 62.300 -0.146 0.000 0.847 125 V CB 1.150 32.763 31.823 -0.349 0.000 0.990 125 V HN 0.587 nan 8.190 nan 0.000 0.444 126 T N 4.751 119.281 114.554 -0.039 0.000 2.767 126 T HA 0.476 4.826 4.350 0.000 0.000 0.284 126 T C -0.046 174.615 174.700 -0.067 0.000 0.973 126 T CA -0.285 61.780 62.100 -0.059 0.000 0.996 126 T CB 1.458 70.279 68.868 -0.077 0.000 0.927 126 T HN 0.371 nan 8.240 nan 0.000 0.456 127 V N 3.817 123.657 119.914 -0.125 0.000 2.432 127 V HA 0.258 4.378 4.120 0.000 0.000 0.275 127 V C 0.702 176.673 176.094 -0.205 0.000 1.043 127 V CA -0.864 61.308 62.300 -0.213 0.000 0.925 127 V CB 1.137 32.659 31.823 -0.500 0.000 0.985 127 V HN 0.862 nan 8.190 nan 0.000 0.466 128 E N 3.496 123.612 120.200 -0.139 0.000 2.414 128 E HA 0.000 4.350 4.350 0.000 0.000 0.263 128 E C -0.533 176.016 176.600 -0.084 0.000 1.000 128 E CA -0.663 55.686 56.400 -0.085 0.000 0.914 128 E CB 0.534 30.206 29.700 -0.046 0.000 0.948 128 E HN 0.648 nan 8.360 nan 0.000 0.444 129 D N 4.693 125.074 120.400 -0.032 0.000 2.434 129 D HA -0.019 4.621 4.640 0.000 0.000 0.252 129 D C -0.408 175.925 176.300 0.055 0.000 1.185 129 D CA 0.637 54.651 54.000 0.024 0.000 0.886 129 D CB 0.542 41.367 40.800 0.042 0.000 1.148 129 D HN 0.414 nan 8.370 nan 0.000 0.483 130 E N 2.431 122.696 120.200 0.108 0.000 2.217 130 E HA 0.086 4.436 4.350 0.000 0.000 0.279 130 E C 0.477 177.147 176.600 0.117 0.000 1.068 130 E CA -0.286 56.183 56.400 0.114 0.000 0.882 130 E CB 1.004 30.805 29.700 0.169 0.000 1.039 130 E HN 0.357 nan 8.360 nan 0.000 0.418 131 R N 1.059 121.607 120.500 0.080 0.000 2.457 131 R HA 0.411 4.752 4.340 0.000 0.000 0.284 131 R C 0.209 176.554 176.300 0.075 0.000 1.024 131 R CA -0.635 55.521 56.100 0.092 0.000 1.025 131 R CB 0.723 31.070 30.300 0.079 0.000 1.063 131 R HN 0.364 nan 8.270 nan 0.000 0.493 132 T N -1.103 113.537 114.554 0.143 0.000 2.919 132 T HA 0.267 4.617 4.350 0.000 0.000 0.282 132 T C 0.876 175.664 174.700 0.146 0.000 1.020 132 T CA -1.140 61.075 62.100 0.192 0.000 0.994 132 T CB 0.971 70.080 68.868 0.402 0.000 1.180 132 T HN 0.362 nan 8.240 nan 0.000 0.566 133 L N 0.819 122.163 121.223 0.201 0.000 2.599 133 L HA 0.241 4.582 4.340 0.000 0.000 0.230 133 L C 0.456 177.532 176.870 0.344 0.000 1.141 133 L CA 0.437 55.403 54.840 0.209 0.000 0.877 133 L CB -0.607 41.544 42.059 0.155 0.000 1.009 133 L HN 0.531 nan 8.230 nan 0.000 0.447 134 V N 1.739 121.809 119.914 0.260 0.000 2.439 134 V HA 0.061 4.182 4.120 0.000 0.000 0.271 134 V C 1.013 177.211 176.094 0.174 0.000 1.040 134 V CA -0.332 62.039 62.300 0.119 0.000 1.002 134 V CB 0.579 32.376 31.823 -0.043 0.000 1.000 134 V HN 0.500 nan 8.190 nan 0.000 0.477 135 R N 4.137 124.681 120.500 0.073 0.000 3.472 135 R HA 0.351 4.692 4.340 0.000 0.000 0.322 135 R C 0.387 176.628 176.300 -0.098 0.000 1.330 135 R CA -0.605 55.445 56.100 -0.084 0.000 1.387 135 R CB 0.243 30.267 30.300 -0.459 0.000 1.446 135 R HN 0.564 nan 8.270 nan 0.000 0.628 136 R N 2.196 122.669 120.500 -0.045 0.000 2.537 136 R HA -0.090 4.250 4.340 0.000 0.000 0.281 136 R C -0.711 175.554 176.300 -0.058 0.000 0.988 136 R CA 0.456 56.528 56.100 -0.046 0.000 1.077 136 R CB 0.195 30.478 30.300 -0.028 0.000 0.932 136 R HN 0.662 nan 8.270 nan 0.000 0.409 137 N N 2.882 121.548 118.700 -0.056 0.000 2.650 137 N HA -0.325 4.415 4.740 0.000 0.000 0.272 137 N C 0.565 176.031 175.510 -0.073 0.000 1.058 137 N CA 1.581 54.599 53.050 -0.054 0.000 0.765 137 N CB -1.374 37.092 38.487 -0.036 0.000 0.902 137 N HN 1.012 nan 8.380 nan 0.000 0.551 138 N N -3.818 114.820 118.700 -0.103 0.000 2.922 138 N HA -0.328 4.413 4.740 0.000 0.000 0.224 138 N C -0.294 175.090 175.510 -0.209 0.000 0.833 138 N CA 2.351 55.319 53.050 -0.137 0.000 1.103 138 N CB -1.357 37.077 38.487 -0.089 0.000 1.000 138 N HN 0.717 nan 8.380 nan 0.000 0.621 139 T N -3.169 111.283 114.554 -0.170 0.000 2.925 139 T HA 0.625 4.975 4.350 0.000 0.000 0.285 139 T C -0.089 174.503 174.700 -0.180 0.000 1.021 139 T CA -0.838 61.164 62.100 -0.162 0.000 1.042 139 T CB 0.925 69.769 68.868 -0.039 0.000 1.037 139 T HN 0.181 nan 8.240 nan 0.000 0.481 140 F N 1.348 121.315 119.950 0.029 0.000 2.456 140 F HA 0.387 4.914 4.527 0.000 0.000 0.358 140 F C 0.678 176.506 175.800 0.047 0.000 1.095 140 F CA -1.067 56.957 58.000 0.040 0.000 1.216 140 F CB 0.363 39.393 39.000 0.050 0.000 1.125 140 F HN 0.346 nan 8.300 nan 0.000 0.549 141 L N 3.072 124.440 121.223 0.241 0.000 2.395 141 L HA 0.311 4.651 4.340 0.000 0.000 0.269 141 L C 0.617 177.601 176.870 0.190 0.000 1.133 141 L CA -0.636 54.302 54.840 0.164 0.000 0.812 141 L CB 1.004 43.131 42.059 0.113 0.000 1.125 141 L HN 0.724 nan 8.230 nan 0.000 0.452 142 S N 1.795 117.592 115.700 0.162 0.000 2.655 142 S HA 0.262 4.733 4.470 0.000 0.000 0.265 142 S C 1.081 175.811 174.600 0.218 0.000 1.240 142 S CA -0.783 57.521 58.200 0.173 0.000 0.986 142 S CB 1.006 64.294 63.200 0.146 0.000 0.985 142 S HN 0.594 nan 8.310 nan 0.000 0.562 143 L N 0.159 121.531 121.223 0.248 0.000 2.083 143 L HA -0.079 4.261 4.340 0.000 0.000 0.209 143 L C 3.025 180.105 176.870 0.350 0.000 1.083 143 L CA 1.608 56.649 54.840 0.335 0.000 0.752 143 L CB -0.420 41.786 42.059 0.244 0.000 0.899 143 L HN 0.810 nan 8.230 nan 0.000 0.433 144 R N -0.073 120.574 120.500 0.245 0.000 2.115 144 R HA -0.148 4.192 4.340 0.000 0.000 0.226 144 R C 1.770 178.173 176.300 0.171 0.000 1.100 144 R CA 1.333 57.553 56.100 0.200 0.000 0.980 144 R CB -0.031 30.372 30.300 0.172 0.000 0.875 144 R HN 0.297 nan 8.270 nan 0.000 0.445 145 D N -0.337 120.154 120.400 0.152 0.000 2.178 145 D HA -0.107 4.533 4.640 0.000 0.000 0.202 145 D C 1.733 178.089 176.300 0.094 0.000 0.974 145 D CA 1.116 55.180 54.000 0.106 0.000 0.841 145 D CB 0.212 41.068 40.800 0.092 0.000 0.953 145 D HN 0.140 nan 8.370 nan 0.000 0.478 146 V N -0.095 119.891 119.914 0.120 0.000 2.426 146 V HA -0.094 4.026 4.120 0.000 0.000 0.242 146 V C 1.923 178.029 176.094 0.021 0.000 1.036 146 V CA 1.020 63.339 62.300 0.031 0.000 1.044 146 V CB -0.389 31.440 31.823 0.010 0.000 0.688 146 V HN 0.028 nan 8.190 nan 0.000 0.462 147 F N 0.393 120.449 119.950 0.178 0.000 2.473 147 F HA 0.420 4.948 4.527 0.001 0.000 0.294 147 F C 1.917 177.797 175.800 0.134 0.000 1.103 147 F CA 0.846 58.939 58.000 0.155 0.000 1.442 147 F CB -0.672 38.307 39.000 -0.036 0.000 1.097 147 F HN 0.292 nan 8.300 nan 0.000 0.547 148 G N 1.127 110.074 108.800 0.246 0.000 2.591 148 G HA2 -0.378 3.582 3.960 0.000 0.000 0.298 148 G HA3 -0.378 3.582 3.960 0.000 0.000 0.298 148 G C 1.130 176.106 174.900 0.126 0.000 1.195 148 G CA 0.509 45.699 45.100 0.151 0.000 0.989 148 G HN 0.194 nan 8.290 nan 0.000 0.551 149 K N 1.278 121.737 120.400 0.098 0.000 2.515 149 K HA 0.017 4.338 4.320 0.000 0.000 0.196 149 K C 1.533 178.174 176.600 0.069 0.000 1.038 149 K CA 1.371 57.696 56.287 0.064 0.000 0.967 149 K CB -0.140 32.389 32.500 0.049 0.000 0.780 149 K HN 0.467 nan 8.250 nan 0.000 0.483 150 D N 0.673 121.153 120.400 0.133 0.000 2.317 150 D HA -0.020 4.620 4.640 0.000 0.000 0.211 150 D C 0.211 176.500 176.300 -0.017 0.000 0.966 150 D CA 0.300 54.374 54.000 0.124 0.000 0.876 150 D CB 0.077 41.063 40.800 0.310 0.000 0.927 150 D HN 0.059 nan 8.370 nan 0.000 0.519 151 L N 1.132 122.331 121.223 -0.040 0.000 2.309 151 L HA 0.452 4.792 4.340 0.000 0.000 0.282 151 L C -0.547 176.198 176.870 -0.207 0.000 1.036 151 L CA -0.704 54.003 54.840 -0.221 0.000 0.806 151 L CB 1.095 43.008 42.059 -0.244 0.000 1.220 151 L HN -0.036 nan 8.230 nan 0.000 0.429 152 I N 0.901 121.301 120.570 -0.283 0.000 2.969 152 I HA 0.554 4.724 4.170 0.000 0.000 0.307 152 I C -1.741 174.188 176.117 -0.313 0.000 1.149 152 I CA -0.780 60.398 61.300 -0.203 0.000 1.008 152 I CB 2.219 40.170 38.000 -0.082 0.000 1.232 152 I HN 0.503 nan 8.210 nan 0.000 0.435 153 Y N 1.663 121.964 120.300 0.001 0.000 2.377 153 Y HA 0.640 5.191 4.550 0.000 0.000 0.339 153 Y C 0.324 176.396 175.900 0.287 0.000 1.011 153 Y CA -0.499 57.671 58.100 0.117 0.000 1.093 153 Y CB 2.310 40.831 38.460 0.101 0.000 1.201 153 Y HN 0.699 nan 8.280 nan 0.000 0.455 154 T N 1.527 116.331 114.554 0.417 0.000 2.855 154 T HA 0.672 5.023 4.350 0.000 0.000 0.281 154 T C -1.277 173.436 174.700 0.021 0.000 1.007 154 T CA -0.801 61.433 62.100 0.223 0.000 1.009 154 T CB 1.578 70.461 68.868 0.026 0.000 0.983 154 T HN 0.433 nan 8.240 nan 0.000 0.455 155 L N 2.775 123.780 121.223 -0.363 0.000 2.329 155 L HA 0.638 4.978 4.340 0.000 0.000 0.279 155 L C -1.783 174.853 176.870 -0.390 0.000 1.014 155 L CA -0.928 53.604 54.840 -0.513 0.000 0.814 155 L CB 1.195 42.572 42.059 -1.136 0.000 1.257 155 L HN 0.765 nan 8.230 nan 0.000 0.424 156 Y N 5.681 126.045 120.300 0.106 0.000 2.345 156 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 156 Y C -0.711 175.331 175.900 0.237 0.000 0.959 156 Y CA -0.477 57.736 58.100 0.189 0.000 1.204 156 Y CB 1.009 39.590 38.460 0.202 0.000 1.135 156 Y HN 0.572 nan 8.280 nan 0.000 0.477 157 Y N 0.733 121.133 120.300 0.167 0.000 2.634 157 Y HA 0.897 5.447 4.550 0.000 0.000 0.340 157 Y C -1.294 174.736 175.900 0.216 0.000 1.058 157 Y CA -2.388 55.693 58.100 -0.033 0.000 1.081 157 Y CB 1.343 39.809 38.460 0.009 0.000 1.295 157 Y HN 0.568 nan 8.280 nan 0.000 0.487 167 T N 0.710 115.158 114.554 -0.177 0.000 2.893 167 T HA 0.798 5.148 4.350 0.000 0.000 0.293 167 T C -1.428 173.328 174.700 0.093 0.000 1.027 167 T CA -0.392 61.657 62.100 -0.084 0.000 0.988 167 T CB 2.124 70.921 68.868 -0.119 0.000 1.043 167 T HN 0.278 nan 8.240 nan 0.000 0.461 168 A N 2.709 125.562 122.820 0.055 0.000 2.539 168 A HA 0.867 5.187 4.320 0.000 0.000 0.296 168 A C -1.325 176.375 177.584 0.195 0.000 1.073 168 A CA -0.940 51.179 52.037 0.138 0.000 0.700 168 A CB 1.546 20.624 19.000 0.129 0.000 1.296 168 A HN 0.679 nan 8.150 nan 0.000 0.405 169 K N 0.224 120.795 120.400 0.286 0.000 2.426 169 K HA 0.770 5.090 4.320 0.000 0.000 0.251 169 K C -1.269 175.427 176.600 0.161 0.000 0.941 169 K CA -0.634 55.823 56.287 0.283 0.000 0.808 169 K CB 2.464 35.034 32.500 0.116 0.000 1.265 169 K HN 0.648 nan 8.250 nan 0.000 0.432 170 T N 0.085 114.636 114.554 -0.006 0.000 2.916 170 T HA 0.251 4.601 4.350 0.000 0.000 0.305 170 T C -0.269 174.363 174.700 -0.114 0.000 1.119 170 T CA -0.590 61.387 62.100 -0.205 0.000 1.008 170 T CB 1.059 69.525 68.868 -0.670 0.000 1.129 170 T HN 0.474 nan 8.240 nan 0.000 0.480 171 N N 1.539 120.185 118.700 -0.090 0.000 2.336 171 N HA 0.142 4.882 4.740 0.000 0.000 0.189 171 N C 0.831 176.320 175.510 -0.036 0.000 1.113 171 N CA 0.443 53.464 53.050 -0.049 0.000 0.858 171 N CB 0.392 38.861 38.487 -0.031 0.000 0.970 171 N HN 0.851 nan 8.380 nan 0.000 0.471 172 T N -3.000 111.513 114.554 -0.068 0.000 2.572 172 T HA 0.350 4.701 4.350 0.000 0.000 0.244 172 T C 0.235 174.919 174.700 -0.027 0.000 0.860 172 T CA -0.540 61.535 62.100 -0.042 0.000 1.125 172 T CB 0.552 69.371 68.868 -0.082 0.000 1.491 172 T HN -0.246 nan 8.240 nan 0.000 0.532 173 N N 0.424 119.074 118.700 -0.084 0.000 2.275 173 N HA 0.351 5.091 4.740 0.000 0.000 0.236 173 N C -0.859 174.490 175.510 -0.269 0.000 1.154 173 N CA -0.234 52.711 53.050 -0.175 0.000 0.866 173 N CB 0.554 38.955 38.487 -0.144 0.000 1.093 173 N HN 0.525 nan 8.380 nan 0.000 0.515 174 E N -0.198 119.800 120.200 -0.337 0.000 2.293 174 E HA 0.385 4.736 4.350 0.000 0.000 0.270 174 E C -1.225 175.093 176.600 -0.469 0.000 0.879 174 E CA -0.654 55.568 56.400 -0.295 0.000 0.756 174 E CB 1.788 31.391 29.700 -0.161 0.000 1.208 174 E HN -0.035 nan 8.360 nan 0.000 0.428 175 F N 1.910 121.784 119.950 -0.127 0.000 2.507 175 F HA 0.380 4.908 4.527 0.000 0.000 0.325 175 F C -0.201 175.494 175.800 -0.175 0.000 1.116 175 F CA -0.760 57.154 58.000 -0.144 0.000 0.930 175 F CB 1.286 40.169 39.000 -0.196 0.000 1.146 175 F HN 0.158 nan 8.300 nan 0.000 0.447 176 L N 6.289 127.523 121.223 0.017 0.000 2.313 176 L HA 0.561 4.901 4.340 0.000 0.000 0.273 176 L C -0.778 176.055 176.870 -0.063 0.000 1.028 176 L CA -0.609 54.204 54.840 -0.045 0.000 0.871 176 L CB 0.366 42.402 42.059 -0.039 0.000 1.242 176 L HN 0.634 nan 8.230 nan 0.000 0.434 177 I N -0.246 120.236 120.570 -0.147 0.000 2.607 177 I HA 0.495 4.666 4.170 0.000 0.000 0.305 177 I C -0.371 175.652 176.117 -0.156 0.000 0.995 177 I CA -0.756 60.431 61.300 -0.189 0.000 1.148 177 I CB 1.441 39.177 38.000 -0.440 0.000 1.323 177 I HN 0.240 nan 8.210 nan 0.000 0.461 178 D N 4.639 124.992 120.400 -0.078 0.000 2.308 178 D HA 0.465 5.105 4.640 0.000 0.000 0.251 178 D C -0.243 176.013 176.300 -0.073 0.000 1.127 178 D CA 0.140 54.114 54.000 -0.043 0.000 0.876 178 D CB 1.946 42.759 40.800 0.022 0.000 1.176 178 D HN 0.562 nan 8.370 nan 0.000 0.446 179 V N -0.874 118.979 119.914 -0.101 0.000 3.007 179 V HA 0.459 4.580 4.120 0.000 0.000 0.311 179 V C -0.520 175.603 176.094 0.048 0.000 1.120 179 V CA -1.119 61.088 62.300 -0.155 0.000 0.980 179 V CB 2.620 34.167 31.823 -0.461 0.000 1.033 179 V HN 0.214 nan 8.190 nan 0.000 0.429 180 D N 3.380 123.910 120.400 0.218 0.000 2.295 180 D HA 0.215 4.856 4.640 0.000 0.000 0.248 180 D C 0.124 176.521 176.300 0.162 0.000 1.154 180 D CA -0.246 53.860 54.000 0.176 0.000 0.857 180 D CB 1.451 42.363 40.800 0.187 0.000 1.117 180 D HN 0.720 nan 8.370 nan 0.000 0.468 181 K N 0.845 121.302 120.400 0.095 0.000 2.543 181 K HA 0.038 4.358 4.320 0.000 0.000 0.279 181 K C 0.801 177.453 176.600 0.086 0.000 1.001 181 K CA -0.063 56.270 56.287 0.076 0.000 1.088 181 K CB -0.323 32.207 32.500 0.050 0.000 0.863 181 K HN 0.633 nan 8.250 nan 0.000 0.488 182 G N 2.594 111.444 108.800 0.084 0.000 2.371 182 G HA2 -0.268 3.692 3.960 0.000 0.000 0.299 182 G HA3 -0.268 3.692 3.960 0.000 0.000 0.299 182 G C 0.283 175.232 174.900 0.083 0.000 1.014 182 G CA 0.491 45.637 45.100 0.076 0.000 1.097 182 G HN 0.792 nan 8.290 nan 0.000 0.512 183 E N -0.530 119.749 120.200 0.132 0.000 2.541 183 E HA 0.024 4.375 4.350 0.000 0.000 0.219 183 E C 0.581 177.209 176.600 0.047 0.000 0.922 183 E CA -0.370 56.084 56.400 0.090 0.000 1.095 183 E CB 0.280 30.043 29.700 0.104 0.000 1.112 183 E HN 0.494 nan 8.360 nan 0.000 0.516 184 N N 1.157 119.941 118.700 0.140 0.000 2.424 184 N HA -0.195 4.545 4.740 0.000 0.000 0.295 184 N C -1.371 174.119 175.510 -0.034 0.000 1.468 184 N CA 0.833 53.925 53.050 0.070 0.000 0.651 184 N CB -0.986 37.502 38.487 0.003 0.000 0.969 184 N HN 0.136 nan 8.380 nan 0.000 0.482 185 Y N 0.414 120.509 120.300 -0.342 0.000 2.568 185 Y HA 0.601 5.151 4.550 0.000 0.000 0.327 185 Y C 0.921 176.134 175.900 -1.145 0.000 1.163 185 Y CA -0.787 56.934 58.100 -0.632 0.000 1.219 185 Y CB 1.219 39.306 38.460 -0.621 0.000 1.308 185 Y HN 0.454 nan 8.280 nan 0.000 0.503 186 c N 1.807 119.610 118.600 -1.328 0.000 2.507 186 c HA 0.741 5.311 4.570 0.000 0.000 0.319 186 c C -1.006 172.067 174.090 -1.694 0.000 1.208 186 c CA -1.054 54.390 56.329 -1.475 0.000 1.619 186 c CB -0.322 41.425 42.510 -1.271 0.000 2.230 186 c HN 0.563 nan 8.230 nan 0.000 0.492 187 F N 1.011 120.590 119.950 -0.618 0.000 2.593 187 F HA 0.772 5.299 4.527 0.000 0.000 0.320 187 F C 0.293 175.957 175.800 -0.226 0.000 1.060 187 F CA -0.681 57.072 58.000 -0.411 0.000 0.940 187 F CB 1.533 40.328 39.000 -0.341 0.000 1.268 187 F HN 0.453 nan 8.300 nan 0.000 0.475 188 S N 0.980 116.749 115.700 0.115 0.000 2.562 188 S HA 0.709 5.179 4.470 0.000 0.000 0.274 188 S C -1.426 173.293 174.600 0.198 0.000 1.160 188 S CA -0.679 57.620 58.200 0.165 0.000 0.933 188 S CB 1.063 64.398 63.200 0.225 0.000 1.100 188 S HN 0.879 nan 8.310 nan 0.000 0.468 189 V N 2.197 122.218 119.914 0.178 0.000 2.994 189 V HA 0.815 4.936 4.120 0.000 0.000 0.318 189 V C -0.743 175.521 176.094 0.283 0.000 1.085 189 V CA -0.578 61.852 62.300 0.216 0.000 0.998 189 V CB 1.766 33.700 31.823 0.186 0.000 1.063 189 V HN 0.899 nan 8.190 nan 0.000 0.447 190 Q N 0.677 120.689 119.800 0.352 0.000 2.284 190 Q HA 0.697 5.037 4.340 0.000 0.000 0.269 190 Q C -0.842 175.338 176.000 0.299 0.000 1.026 190 Q CA -0.615 55.369 55.803 0.302 0.000 0.831 190 Q CB 2.305 31.236 28.738 0.323 0.000 1.322 190 Q HN 1.291 nan 8.270 nan 0.000 0.419 191 A N 2.254 125.189 122.820 0.192 0.000 2.363 191 A HA 0.676 4.996 4.320 0.000 0.000 0.270 191 A C -0.650 176.845 177.584 -0.150 0.000 1.121 191 A CA -0.154 51.817 52.037 -0.111 0.000 0.800 191 A CB 0.619 19.553 19.000 -0.110 0.000 1.052 191 A HN 0.417 nan 8.150 nan 0.000 0.493 192 V N 3.434 123.193 119.914 -0.258 0.000 2.888 192 V HA 0.376 4.496 4.120 0.000 0.000 0.309 192 V C -0.915 175.017 176.094 -0.270 0.000 1.114 192 V CA -0.536 61.652 62.300 -0.187 0.000 0.940 192 V CB 1.998 33.777 31.823 -0.073 0.000 1.021 192 V HN 0.714 nan 8.190 nan 0.000 0.426 193 I N 5.085 125.504 120.570 -0.252 0.000 2.405 193 I HA 0.330 4.500 4.170 0.000 0.000 0.280 193 I C -1.831 174.207 176.117 -0.132 0.000 1.027 193 I CA -2.279 58.864 61.300 -0.261 0.000 1.161 193 I CB 1.489 39.276 38.000 -0.354 0.000 1.300 193 I HN 0.402 nan 8.210 nan 0.000 0.463 194 P HA -0.135 nan 4.420 nan 0.000 0.216 194 P C 1.631 178.920 177.300 -0.019 0.000 1.150 194 P CA 1.218 64.294 63.100 -0.039 0.000 0.837 194 P CB 0.282 31.967 31.700 -0.025 0.000 0.786 195 S N -1.582 114.112 115.700 -0.009 0.000 2.507 195 S HA -0.053 4.417 4.470 0.000 0.000 0.235 195 S C 1.099 175.705 174.600 0.010 0.000 0.988 195 S CA 0.331 58.539 58.200 0.014 0.000 0.944 195 S CB -0.731 62.494 63.200 0.042 0.000 0.762 195 S HN 0.063 nan 8.310 nan 0.000 0.526 196 R N 0.475 120.970 120.500 -0.010 0.000 2.707 196 R HA 0.337 4.678 4.340 0.000 0.000 0.270 196 R C 0.666 176.962 176.300 -0.007 0.000 1.083 196 R CA 0.605 56.698 56.100 -0.012 0.000 1.182 196 R CB 0.285 30.560 30.300 -0.041 0.000 1.084 196 R HN 0.261 nan 8.270 nan 0.000 0.528 197 T N -0.800 113.753 114.554 -0.002 0.000 2.964 197 T HA 0.137 4.487 4.350 0.000 0.000 0.249 197 T C 0.206 174.907 174.700 0.001 0.000 1.000 197 T CA -0.022 62.080 62.100 0.002 0.000 0.992 197 T CB 0.714 69.586 68.868 0.008 0.000 1.087 197 T HN 0.199 nan 8.240 nan 0.000 0.489 198 V N 3.116 123.029 119.914 -0.001 0.000 2.540 198 V HA 0.469 4.589 4.120 0.000 0.000 0.302 198 V C 0.181 176.270 176.094 -0.009 0.000 1.035 198 V CA -1.123 61.178 62.300 0.002 0.000 0.873 198 V CB 1.327 33.158 31.823 0.012 0.000 0.992 198 V HN 0.630 nan 8.190 nan 0.000 0.428 199 N N 2.937 121.631 118.700 -0.010 0.000 2.756 199 N HA -0.179 4.561 4.740 0.000 0.000 0.248 199 N C 1.284 176.761 175.510 -0.054 0.000 1.062 199 N CA 0.539 53.575 53.050 -0.023 0.000 0.696 199 N CB -0.079 38.400 38.487 -0.014 0.000 0.946 199 N HN 0.744 nan 8.380 nan 0.000 0.548 200 R N -0.012 120.460 120.500 -0.047 0.000 2.115 200 R HA -0.031 4.310 4.340 0.000 0.000 0.226 200 R C 0.537 176.784 176.300 -0.088 0.000 1.100 200 R CA 1.321 57.381 56.100 -0.067 0.000 0.980 200 R CB 0.054 30.331 30.300 -0.037 0.000 0.875 200 R HN 0.454 nan 8.270 nan 0.000 0.445 201 K N 0.208 120.574 120.400 -0.056 0.000 2.444 201 K HA 0.350 4.670 4.320 0.000 0.000 0.252 201 K C -0.500 176.078 176.600 -0.037 0.000 0.993 201 K CA -0.746 55.512 56.287 -0.048 0.000 0.847 201 K CB 1.837 34.339 32.500 0.004 0.000 1.340 201 K HN -0.111 nan 8.250 nan 0.000 0.446 202 S N -0.112 115.575 115.700 -0.022 0.000 2.661 202 S HA 0.208 4.678 4.470 0.000 0.000 0.265 202 S C 0.377 174.990 174.600 0.022 0.000 1.225 202 S CA -0.392 57.807 58.200 -0.001 0.000 0.986 202 S CB 0.405 63.619 63.200 0.022 0.000 1.008 202 S HN 0.676 nan 8.310 nan 0.000 0.565 203 T N -0.489 114.079 114.554 0.023 0.000 2.882 203 T HA 0.296 4.646 4.350 0.000 0.000 0.287 203 T C -0.340 174.389 174.700 0.048 0.000 1.014 203 T CA -0.791 61.322 62.100 0.023 0.000 1.049 203 T CB 0.002 68.880 68.868 0.017 0.000 1.001 203 T HN 0.606 nan 8.240 nan 0.000 0.525 204 D N 1.879 122.303 120.400 0.041 0.000 2.399 204 D HA 0.166 4.806 4.640 0.000 0.000 0.241 204 D C 0.852 177.201 176.300 0.082 0.000 1.133 204 D CA 0.113 54.155 54.000 0.071 0.000 0.890 204 D CB 0.898 41.721 40.800 0.038 0.000 1.201 204 D HN 0.753 nan 8.370 nan 0.000 0.432 205 S N 1.422 117.187 115.700 0.109 0.000 2.624 205 S HA 0.366 4.836 4.470 0.000 0.000 0.263 205 S C -2.548 172.107 174.600 0.092 0.000 1.287 205 S CA -1.204 57.054 58.200 0.096 0.000 0.990 205 S CB 0.960 64.222 63.200 0.104 0.000 0.950 205 S HN 0.103 nan 8.310 nan 0.000 0.561 206 P HA 0.199 nan 4.420 nan 0.000 0.268 206 P C -0.834 176.527 177.300 0.101 0.000 1.205 206 P CA -0.421 62.729 63.100 0.082 0.000 0.771 206 P CB 0.368 32.110 31.700 0.071 0.000 0.858 207 V N 4.253 124.231 119.914 0.107 0.000 2.572 207 V HA 0.063 4.183 4.120 0.000 0.000 0.291 207 V C 0.621 176.767 176.094 0.087 0.000 1.039 207 V CA 0.600 62.960 62.300 0.100 0.000 1.055 207 V CB 0.028 31.939 31.823 0.147 0.000 0.969 207 V HN 0.488 nan 8.190 nan 0.000 0.482 208 E N 3.106 123.355 120.200 0.082 0.000 2.218 208 E HA 0.418 4.769 4.350 0.000 0.000 0.263 208 E C -1.066 175.514 176.600 -0.033 0.000 0.879 208 E CA -0.325 56.166 56.400 0.153 0.000 0.762 208 E CB 1.845 31.766 29.700 0.369 0.000 1.166 208 E HN 0.689 nan 8.360 nan 0.000 0.415 209 c N 2.509 121.059 118.600 -0.083 0.000 2.401 209 c HA 0.544 5.114 4.570 0.000 0.000 0.356 209 c C 1.185 175.147 174.090 -0.213 0.000 1.192 209 c CA -0.795 55.351 56.329 -0.305 0.000 2.028 209 c CB 0.545 42.936 42.510 -0.198 0.000 2.344 209 c HN 0.697 nan 8.230 nan 0.000 0.525 210 M N 0.000 119.435 119.600 -0.275 0.000 2.572 210 M HA 0.000 4.480 4.480 0.000 0.000 0.227 210 M CA 0.000 55.303 55.300 0.005 0.000 0.988 210 M CB 0.000 32.609 32.600 0.015 0.000 1.302 210 M HN 0.000 nan 8.290 nan 0.000 0.411