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 2wht_1_D DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.234 63.200 0.056 0.000 0.593 3 V N 0.674 120.620 119.914 0.053 0.000 2.453 3 V HA 0.154 4.274 4.120 0.000 0.000 0.247 3 V C 0.336 176.422 176.094 -0.012 0.000 1.048 3 V CA 1.516 63.839 62.300 0.038 0.000 1.049 3 V CB -0.377 31.502 31.823 0.094 0.000 0.672 3 V HN 0.565 nan 8.190 nan 0.000 0.457 4 I N 0.716 121.313 120.570 0.044 0.000 2.354 4 I HA 0.521 4.691 4.170 0.000 0.000 0.286 4 I C 0.377 176.571 176.117 0.128 0.000 1.007 4 I CA -0.233 61.069 61.300 0.003 0.000 1.167 4 I CB 1.250 39.251 38.000 0.003 0.000 1.320 4 I HN 0.108 nan 8.210 nan 0.000 0.458 5 A N 6.001 128.845 122.820 0.041 0.000 2.346 5 A HA 0.284 4.604 4.320 0.000 0.000 0.252 5 A C 1.182 178.896 177.584 0.216 0.000 1.089 5 A CA -0.162 51.938 52.037 0.105 0.000 0.797 5 A CB 0.396 19.412 19.000 0.026 0.000 1.047 5 A HN 0.802 nan 8.150 nan 0.000 0.494 6 K N -0.816 119.715 120.400 0.217 0.000 2.211 6 K HA -0.091 4.229 4.320 0.000 0.000 0.203 6 K C 0.485 177.203 176.600 0.197 0.000 1.050 6 K CA 1.255 57.702 56.287 0.267 0.000 0.945 6 K CB 0.061 32.656 32.500 0.158 0.000 0.732 6 K HN 0.659 nan 8.250 nan 0.000 0.451 7 Q N 0.423 120.306 119.800 0.138 0.000 2.330 7 Q HA 0.318 4.658 4.340 0.000 0.000 0.269 7 Q C -1.216 174.854 176.000 0.116 0.000 1.022 7 Q CA -0.268 55.618 55.803 0.138 0.000 0.796 7 Q CB 1.141 29.939 28.738 0.100 0.000 1.271 7 Q HN -0.109 nan 8.270 nan 0.000 0.450 8 M N 1.678 121.398 119.600 0.200 0.000 2.593 8 M HA 0.525 5.005 4.480 0.000 0.000 0.290 8 M C -0.459 176.015 176.300 0.290 0.000 1.244 8 M CA -0.662 54.739 55.300 0.168 0.000 0.857 8 M CB 1.911 34.576 32.600 0.109 0.000 1.738 8 M HN 0.831 nan 8.290 nan 0.000 0.461 9 T N -0.968 113.694 114.554 0.181 0.000 2.940 9 T HA 0.896 5.246 4.350 0.000 0.000 0.288 9 T C -0.983 173.900 174.700 0.305 0.000 1.045 9 T CA -0.537 61.661 62.100 0.162 0.000 1.018 9 T CB 2.063 70.942 68.868 0.018 0.000 1.151 9 T HN 0.680 nan 8.240 nan 0.000 0.529 10 Y N -1.646 118.715 120.300 0.100 0.000 2.597 10 Y HA 0.857 5.407 4.550 0.000 0.000 0.340 10 Y C -1.262 174.602 175.900 -0.060 0.000 1.097 10 Y CA -1.499 56.610 58.100 0.015 0.000 1.037 10 Y CB 1.465 39.939 38.460 0.024 0.000 1.305 10 Y HN 0.777 nan 8.280 nan 0.000 0.463 11 K N 1.652 122.100 120.400 0.079 0.000 2.345 11 K HA 0.682 5.002 4.320 0.000 0.000 0.255 11 K C -2.188 174.402 176.600 -0.017 0.000 0.934 11 K CA -0.930 55.316 56.287 -0.069 0.000 0.801 11 K CB 1.957 34.372 32.500 -0.143 0.000 1.137 11 K HN 0.837 nan 8.250 nan 0.000 0.424 12 V N 6.146 126.056 119.914 -0.007 0.000 2.540 12 V HA 0.569 4.689 4.120 0.000 0.000 0.302 12 V C -1.756 174.260 176.094 -0.129 0.000 1.035 12 V CA -0.528 61.847 62.300 0.125 0.000 0.873 12 V CB 0.953 33.042 31.823 0.443 0.000 0.992 12 V HN 0.747 nan 8.190 nan 0.000 0.428 13 Y N 6.806 127.217 120.300 0.185 0.000 2.334 13 Y HA 0.607 5.157 4.550 0.000 0.000 0.336 13 Y C 0.216 176.171 175.900 0.092 0.000 0.960 13 Y CA -0.494 57.679 58.100 0.121 0.000 1.164 13 Y CB 1.884 40.394 38.460 0.083 0.000 1.155 13 Y HN 0.674 nan 8.280 nan 0.000 0.478 14 M N 4.338 124.060 119.600 0.202 0.000 2.311 14 M HA 0.667 5.147 4.480 0.000 0.000 0.325 14 M C -1.012 175.255 176.300 -0.055 0.000 1.061 14 M CA -0.302 55.053 55.300 0.091 0.000 0.957 14 M CB 1.181 33.863 32.600 0.137 0.000 1.646 14 M HN 0.658 nan 8.290 nan 0.000 0.434 15 S N 3.050 118.640 115.700 -0.183 0.000 2.570 15 S HA 1.057 5.527 4.470 0.000 0.000 0.286 15 S C -0.588 173.658 174.600 -0.590 0.000 1.099 15 S CA -0.306 57.621 58.200 -0.456 0.000 0.913 15 S CB 2.122 65.213 63.200 -0.181 0.000 1.085 15 S HN 1.157 nan 8.310 nan 0.000 0.480 16 G N 0.103 108.297 108.800 -1.010 0.000 2.441 16 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 16 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 16 G C -1.675 173.029 174.900 -0.327 0.000 1.393 16 G CA -0.639 44.124 45.100 -0.562 0.000 0.796 16 G HN 0.872 nan 8.290 nan 0.000 0.494 17 T N 0.013 114.616 114.554 0.082 0.000 2.879 17 T HA 0.596 4.947 4.350 0.000 0.000 0.290 17 T C -0.931 173.899 174.700 0.217 0.000 0.993 17 T CA -0.399 61.845 62.100 0.240 0.000 0.975 17 T CB 1.781 70.778 68.868 0.216 0.000 0.981 17 T HN 0.665 nan 8.240 nan 0.000 0.439 18 V N 4.044 124.084 119.914 0.211 0.000 2.443 18 V HA 0.391 4.511 4.120 0.000 0.000 0.293 18 V C -0.000 176.139 176.094 0.075 0.000 1.021 18 V CA -1.040 61.248 62.300 -0.021 0.000 0.848 18 V CB 1.212 32.613 31.823 -0.702 0.000 0.998 18 V HN 0.992 nan 8.190 nan 0.000 0.424 19 N N 4.133 122.910 118.700 0.128 0.000 2.725 19 N HA -0.208 4.532 4.740 0.000 0.000 0.251 19 N C 1.202 176.810 175.510 0.162 0.000 1.031 19 N CA 1.802 54.937 53.050 0.142 0.000 0.720 19 N CB -0.994 37.578 38.487 0.143 0.000 0.930 19 N HN 1.481 nan 8.380 nan 0.000 0.543 20 G N -1.406 107.492 108.800 0.165 0.000 2.212 20 G HA2 -0.388 3.573 3.960 0.000 0.000 0.266 20 G HA3 -0.388 3.573 3.960 0.000 0.000 0.266 20 G C -0.061 174.983 174.900 0.239 0.000 0.978 20 G CA 0.713 45.916 45.100 0.171 0.000 0.632 20 G HN 0.878 nan 8.290 nan 0.000 0.537 21 H N -0.297 118.902 119.070 0.215 0.000 2.705 21 H HA 0.564 5.120 4.556 0.000 0.000 0.291 21 H C 0.007 175.583 175.328 0.413 0.000 1.085 21 H CA -0.868 55.353 56.048 0.287 0.000 1.357 21 H CB 0.050 29.989 29.762 0.295 0.000 1.419 21 H HN 0.276 nan 8.280 nan 0.000 0.462 22 Y N 6.893 127.197 120.300 0.007 0.000 2.346 22 Y HA 0.296 4.846 4.550 0.000 0.000 0.330 22 Y C -1.087 174.932 175.900 0.198 0.000 1.178 22 Y CA -0.244 57.903 58.100 0.079 0.000 1.331 22 Y CB 0.188 38.628 38.460 -0.032 0.000 1.253 22 Y HN 0.619 nan 8.280 nan 0.000 0.529 23 F N 1.352 120.895 119.950 -0.679 0.000 2.741 23 F HA 0.717 5.244 4.527 0.000 0.000 0.313 23 F C -1.844 173.649 175.800 -0.512 0.000 1.153 23 F CA -1.232 56.565 58.000 -0.337 0.000 0.931 23 F CB 1.468 40.509 39.000 0.069 0.000 1.335 23 F HN 0.387 nan 8.300 nan 0.000 0.460 24 E N 0.986 121.083 120.200 -0.173 0.000 2.340 24 E HA 0.698 5.048 4.350 0.000 0.000 0.273 24 E C -1.789 174.924 176.600 0.188 0.000 0.891 24 E CA -1.190 55.140 56.400 -0.117 0.000 0.757 24 E CB 3.344 33.032 29.700 -0.020 0.000 1.231 24 E HN 0.531 nan 8.360 nan 0.000 0.439 25 V N 1.975 122.013 119.914 0.206 0.000 2.789 25 V HA 0.373 4.493 4.120 0.000 0.000 0.311 25 V C -0.743 175.481 176.094 0.216 0.000 1.073 25 V CA -0.753 61.714 62.300 0.279 0.000 0.921 25 V CB 2.121 34.173 31.823 0.382 0.000 1.009 25 V HN 0.629 nan 8.190 nan 0.000 0.426 26 E N 1.689 121.999 120.200 0.184 0.000 2.238 26 E HA 0.753 5.103 4.350 0.000 0.000 0.267 26 E C -0.327 176.318 176.600 0.076 0.000 0.887 26 E CA -0.665 55.787 56.400 0.086 0.000 0.769 26 E CB 2.731 32.472 29.700 0.068 0.000 1.187 26 E HN 0.874 nan 8.360 nan 0.000 0.416 27 G N 1.534 110.343 108.800 0.014 0.000 2.659 27 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 27 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 27 G C -1.383 173.469 174.900 -0.080 0.000 1.369 27 G CA -0.578 44.535 45.100 0.023 0.000 0.937 27 G HN 0.384 nan 8.290 nan 0.000 0.485 28 D N 0.271 120.594 120.400 -0.129 0.000 2.344 28 D HA 0.528 5.168 4.640 0.000 0.000 0.239 28 D C 0.232 176.291 176.300 -0.402 0.000 1.064 28 D CA -0.017 53.846 54.000 -0.228 0.000 0.829 28 D CB 2.160 42.872 40.800 -0.147 0.000 1.129 28 D HN 0.562 nan 8.370 nan 0.000 0.506 29 G N 1.162 109.455 108.800 -0.845 0.000 2.537 29 G HA2 0.752 4.712 3.960 0.000 0.000 0.323 29 G HA3 0.752 4.712 3.960 0.000 0.000 0.323 29 G C -0.734 173.784 174.900 -0.638 0.000 1.207 29 G CA -0.704 43.681 45.100 -1.191 0.000 0.976 29 G HN 0.450 nan 8.290 nan 0.000 0.487 30 K N -1.279 118.896 120.400 -0.376 0.000 2.575 30 K HA 0.801 5.121 4.320 0.000 0.000 0.279 30 K C -0.556 175.989 176.600 -0.091 0.000 0.969 30 K CA -0.771 55.461 56.287 -0.092 0.000 0.868 30 K CB 1.849 34.321 32.500 -0.047 0.000 1.457 30 K HN 1.464 nan 8.250 nan 0.000 0.426 31 G N 0.826 109.718 108.800 0.154 0.000 2.340 31 G HA2 0.293 4.253 3.960 0.000 0.000 0.299 31 G HA3 0.293 4.253 3.960 0.000 0.000 0.299 31 G C -1.913 173.278 174.900 0.484 0.000 1.291 31 G CA -1.090 44.143 45.100 0.221 0.000 0.841 31 G HN 0.374 nan 8.290 nan 0.000 0.500 32 K N 1.387 122.037 120.400 0.415 0.000 2.414 32 K HA 0.353 4.673 4.320 0.000 0.000 0.251 32 K C -1.977 174.788 176.600 0.275 0.000 1.037 32 K CA -1.688 54.782 56.287 0.306 0.000 0.980 32 K CB 2.724 35.350 32.500 0.211 0.000 1.280 32 K HN 0.054 nan 8.250 nan 0.000 0.451 33 P HA -0.162 nan 4.420 nan 0.000 0.218 33 P C 0.290 177.428 177.300 -0.269 0.000 1.148 33 P CA 1.202 64.131 63.100 -0.284 0.000 0.822 33 P CB 0.109 31.417 31.700 -0.654 0.000 0.784 34 Y N -0.864 119.481 120.300 0.075 0.000 2.546 34 Y HA 0.038 4.588 4.550 0.000 0.000 0.287 34 Y C 1.970 177.916 175.900 0.077 0.000 1.158 34 Y CA 0.566 58.709 58.100 0.072 0.000 1.307 34 Y CB -0.382 38.111 38.460 0.055 0.000 1.036 34 Y HN -0.048 nan 8.280 nan 0.000 0.532 35 E N -0.579 119.735 120.200 0.191 0.000 2.481 35 E HA 0.169 4.519 4.350 0.000 0.000 0.198 35 E C 1.508 178.175 176.600 0.111 0.000 1.027 35 E CA 0.507 56.991 56.400 0.140 0.000 0.900 35 E CB 0.254 30.034 29.700 0.132 0.000 0.993 35 E HN 0.382 nan 8.360 nan 0.000 0.482 36 G N 2.314 111.186 108.800 0.120 0.000 2.249 36 G HA2 -0.309 3.651 3.960 0.000 0.000 0.273 36 G HA3 -0.309 3.651 3.960 0.000 0.000 0.273 36 G C -0.125 174.849 174.900 0.123 0.000 1.036 36 G CA 0.719 45.885 45.100 0.110 0.000 0.824 36 G HN 0.275 nan 8.290 nan 0.000 0.504 37 E N -0.338 119.962 120.200 0.167 0.000 2.212 37 E HA 0.644 4.994 4.350 0.000 0.000 0.268 37 E C 0.184 176.839 176.600 0.092 0.000 0.902 37 E CA -0.688 55.780 56.400 0.113 0.000 0.779 37 E CB 1.344 31.102 29.700 0.095 0.000 1.172 37 E HN 0.651 nan 8.360 nan 0.000 0.409 38 Q N 0.084 119.875 119.800 -0.015 0.000 2.527 38 Q HA 0.565 4.905 4.340 0.000 0.000 0.280 38 Q C -1.390 174.565 176.000 -0.075 0.000 0.977 38 Q CA -1.023 54.683 55.803 -0.161 0.000 0.837 38 Q CB 1.843 30.283 28.738 -0.497 0.000 1.454 38 Q HN 0.535 nan 8.270 nan 0.000 0.387 39 T N -1.677 112.823 114.554 -0.090 0.000 2.896 39 T HA 0.806 5.156 4.350 0.000 0.000 0.297 39 T C -1.153 173.496 174.700 -0.084 0.000 1.108 39 T CA -0.816 61.258 62.100 -0.043 0.000 1.004 39 T CB 1.974 70.819 68.868 -0.037 0.000 1.159 39 T HN 0.785 nan 8.240 nan 0.000 0.499 40 V N 0.812 120.708 119.914 -0.030 0.000 2.851 40 V HA 0.622 4.742 4.120 0.000 0.000 0.307 40 V C -1.763 174.324 176.094 -0.011 0.000 1.129 40 V CA -0.882 61.377 62.300 -0.068 0.000 0.932 40 V CB 2.206 34.075 31.823 0.077 0.000 1.024 40 V HN 1.018 nan 8.190 nan 0.000 0.426 41 K N 6.773 127.145 120.400 -0.046 0.000 2.235 41 K HA 0.682 5.002 4.320 0.000 0.000 0.266 41 K C -1.423 175.188 176.600 0.019 0.000 0.980 41 K CA -0.681 55.594 56.287 -0.020 0.000 0.849 41 K CB 1.618 34.091 32.500 -0.046 0.000 1.098 41 K HN 0.338 nan 8.250 nan 0.000 0.445 42 L N 2.152 123.406 121.223 0.052 0.000 2.334 42 L HA 0.513 4.853 4.340 0.000 0.000 0.273 42 L C 0.024 176.940 176.870 0.077 0.000 1.013 42 L CA -0.482 54.437 54.840 0.131 0.000 0.816 42 L CB 1.630 43.878 42.059 0.316 0.000 1.278 42 L HN 0.634 nan 8.230 nan 0.000 0.431 43 T N 1.427 116.057 114.554 0.126 0.000 2.848 43 T HA 0.484 4.834 4.350 0.000 0.000 0.285 43 T C -0.186 174.626 174.700 0.187 0.000 0.995 43 T CA -0.445 61.719 62.100 0.107 0.000 0.970 43 T CB 2.198 71.111 68.868 0.075 0.000 0.976 43 T HN 0.191 nan 8.240 nan 0.000 0.441 44 V N 4.237 124.263 119.914 0.188 0.000 2.405 44 V HA 0.176 4.296 4.120 0.000 0.000 0.264 44 V C 1.689 177.890 176.094 0.177 0.000 1.048 44 V CA 0.107 62.550 62.300 0.239 0.000 0.966 44 V CB 0.365 32.329 31.823 0.236 0.000 1.015 44 V HN 1.184 nan 8.190 nan 0.000 0.477 45 T N 1.315 115.979 114.554 0.184 0.000 3.037 45 T HA 0.198 4.548 4.350 0.000 0.000 0.252 45 T C 0.506 175.292 174.700 0.144 0.000 1.073 45 T CA 0.079 62.267 62.100 0.147 0.000 1.091 45 T CB 0.364 69.320 68.868 0.147 0.000 0.935 45 T HN 0.480 nan 8.240 nan 0.000 0.488 46 K N -0.222 120.278 120.400 0.167 0.000 2.525 46 K HA 0.486 4.806 4.320 0.000 0.000 0.254 46 K C 0.266 176.991 176.600 0.207 0.000 0.934 46 K CA -0.111 56.278 56.287 0.169 0.000 0.802 46 K CB 1.365 33.972 32.500 0.179 0.000 1.295 46 K HN 0.198 nan 8.250 nan 0.000 0.433 47 G N 1.709 110.630 108.800 0.201 0.000 2.143 47 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 47 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 47 G C 0.273 175.378 174.900 0.343 0.000 0.991 47 G CA 0.056 45.303 45.100 0.245 0.000 0.689 47 G HN 0.866 nan 8.290 nan 0.000 0.522 48 G N 0.129 109.062 108.800 0.221 0.000 2.537 48 G HA2 0.684 4.644 3.960 0.000 0.000 0.273 48 G HA3 0.684 4.644 3.960 0.000 0.000 0.273 48 G C -1.045 173.922 174.900 0.112 0.000 1.189 48 G CA -0.385 44.804 45.100 0.147 0.000 0.881 48 G HN 0.324 nan 8.290 nan 0.000 0.535 49 P HA 0.184 nan 4.420 nan 0.000 0.272 49 P C -0.194 177.044 177.300 -0.104 0.000 1.223 49 P CA -0.251 62.844 63.100 -0.008 0.000 0.784 49 P CB 0.962 32.649 31.700 -0.021 0.000 0.923 50 L N 3.878 124.945 121.223 -0.259 0.000 2.380 50 L HA 0.186 4.526 4.340 0.000 0.000 0.273 50 L C -0.963 175.529 176.870 -0.629 0.000 1.138 50 L CA -1.528 52.927 54.840 -0.641 0.000 0.832 50 L CB 0.550 41.930 42.059 -1.131 0.000 1.124 50 L HN 0.320 nan 8.230 nan 0.000 0.454 51 P HA 0.008 nan 4.420 nan 0.000 0.253 51 P C -0.508 176.642 177.300 -0.250 0.000 1.260 51 P CA 0.425 63.312 63.100 -0.355 0.000 0.800 51 P CB -0.087 31.454 31.700 -0.266 0.000 1.162 52 F N -1.740 118.009 119.950 -0.335 0.000 2.611 52 F HA 0.815 5.342 4.527 0.000 0.000 0.324 52 F C -0.291 175.293 175.800 -0.361 0.000 1.061 52 F CA -2.424 55.358 58.000 -0.363 0.000 0.954 52 F CB 0.332 39.072 39.000 -0.435 0.000 1.301 52 F HN -0.210 nan 8.300 nan 0.000 0.482 53 A N 2.937 125.675 122.820 -0.138 0.000 2.548 53 A HA -0.029 4.291 4.320 0.000 0.000 0.247 53 A C 0.889 178.405 177.584 -0.114 0.000 1.067 53 A CA -0.123 51.786 52.037 -0.214 0.000 0.757 53 A CB -0.447 18.420 19.000 -0.223 0.000 0.996 53 A HN 1.078 nan 8.150 nan 0.000 0.504 54 W N 2.690 123.726 121.300 -0.439 0.000 2.338 54 W HA -0.197 4.463 4.660 0.000 0.000 0.304 54 W C 0.628 177.136 176.519 -0.019 0.000 1.212 54 W CA 2.150 59.330 57.345 -0.275 0.000 1.264 54 W CB -0.149 29.070 29.460 -0.402 0.000 1.142 54 W HN 0.859 nan 8.180 nan 0.000 0.512 55 D N 1.094 121.539 120.400 0.075 0.000 2.203 55 D HA -0.257 4.383 4.640 0.000 0.000 0.199 55 D C 1.962 178.470 176.300 0.347 0.000 0.997 55 D CA 2.271 56.373 54.000 0.170 0.000 0.863 55 D CB -0.715 40.016 40.800 -0.116 0.000 0.928 55 D HN 0.512 nan 8.370 nan 0.000 0.458 56 I N -2.177 118.510 120.570 0.194 0.000 2.614 56 I HA -0.144 4.026 4.170 0.000 0.000 0.258 56 I C 1.909 178.159 176.117 0.221 0.000 1.189 56 I CA 0.964 62.477 61.300 0.356 0.000 1.462 56 I CB -0.269 37.828 38.000 0.162 0.000 1.092 56 I HN -0.081 nan 8.210 nan 0.000 0.442 57 L N 1.099 122.289 121.223 -0.056 0.000 2.354 57 L HA 0.024 4.364 4.340 0.000 0.000 0.212 57 L C 2.869 179.675 176.870 -0.108 0.000 1.091 57 L CA 0.890 55.621 54.840 -0.182 0.000 0.828 57 L CB -0.479 41.232 42.059 -0.581 0.000 0.973 57 L HN 0.388 nan 8.230 nan 0.000 0.461 58 S N 0.722 116.406 115.700 -0.026 0.000 2.370 58 S HA -0.071 4.399 4.470 0.000 0.000 0.226 58 S C -0.685 174.008 174.600 0.155 0.000 1.033 58 S CA 0.820 59.124 58.200 0.174 0.000 1.011 58 S CB -1.829 61.623 63.200 0.420 0.000 0.852 58 S HN 0.237 nan 8.310 nan 0.000 0.457 59 P HA 0.103 nan 4.420 nan 0.000 0.242 59 P C 0.672 178.003 177.300 0.051 0.000 1.197 59 P CA 0.588 63.693 63.100 0.009 0.000 0.765 59 P CB -0.062 31.615 31.700 -0.038 0.000 0.936 60 Q N -1.325 118.547 119.800 0.120 0.000 2.282 60 Q HA 0.220 4.561 4.340 0.000 0.000 0.206 60 Q C 0.809 176.933 176.000 0.206 0.000 0.878 60 Q CA 0.164 56.109 55.803 0.237 0.000 0.944 60 Q CB 0.168 29.037 28.738 0.219 0.000 1.100 60 Q HN 0.329 nan 8.270 nan 0.000 0.509 66 I N 1.351 121.726 120.570 -0.326 0.000 2.614 66 I HA 0.068 4.238 4.170 0.000 0.000 0.258 66 I C -1.084 174.805 176.117 -0.380 0.000 1.189 66 I CA 0.199 61.177 61.300 -0.538 0.000 1.462 66 I CB -2.439 34.783 38.000 -1.296 0.000 1.092 66 I HN 0.334 nan 8.210 nan 0.000 0.442 67 P HA -0.156 nan 4.420 nan 0.000 0.223 67 P C 0.815 177.860 177.300 -0.426 0.000 1.144 67 P CA 1.166 64.052 63.100 -0.356 0.000 0.783 67 P CB -0.291 30.874 31.700 -0.892 0.000 0.771 68 F N -0.450 119.400 119.950 -0.166 0.000 2.871 68 F HA 0.196 4.723 4.527 0.000 0.000 0.317 68 F C 0.501 176.252 175.800 -0.081 0.000 1.193 68 F CA 0.106 58.059 58.000 -0.079 0.000 1.311 68 F CB -0.584 38.406 39.000 -0.016 0.000 1.380 68 F HN -0.310 nan 8.300 nan 0.000 0.557 69 T N 0.262 114.832 114.554 0.026 0.000 2.812 69 T HA 0.185 4.535 4.350 0.000 0.000 0.282 69 T C -0.312 174.435 174.700 0.078 0.000 0.990 69 T CA -0.915 61.196 62.100 0.019 0.000 0.960 69 T CB 1.605 70.469 68.868 -0.006 0.000 0.948 69 T HN 0.107 nan 8.240 nan 0.000 0.438 70 K N 3.310 123.718 120.400 0.013 0.000 2.338 70 K HA 0.222 4.542 4.320 0.000 0.000 0.290 70 K C -1.234 175.348 176.600 -0.030 0.000 1.069 70 K CA -0.172 56.141 56.287 0.043 0.000 0.941 70 K CB 0.215 32.730 32.500 0.026 0.000 1.023 70 K HN 0.536 nan 8.250 nan 0.000 0.477 71 Y N 5.347 125.655 120.300 0.012 0.000 2.341 71 Y HA 0.277 4.827 4.550 0.000 0.000 0.337 71 Y C -1.635 174.261 175.900 -0.007 0.000 1.014 71 Y CA -2.092 55.995 58.100 -0.023 0.000 1.111 71 Y CB 1.139 39.580 38.460 -0.031 0.000 1.194 71 Y HN 0.626 nan 8.280 nan 0.000 0.462 72 P HA 0.103 nan 4.420 nan 0.000 0.272 72 P C -0.096 177.251 177.300 0.078 0.000 1.230 72 P CA -0.139 62.990 63.100 0.049 0.000 0.788 72 P CB 1.200 32.895 31.700 -0.009 0.000 0.949 73 E N 0.582 120.823 120.200 0.068 0.000 2.147 73 E HA -0.231 4.119 4.350 0.000 0.000 0.199 73 E C 1.205 177.840 176.600 0.059 0.000 1.005 73 E CA 1.811 58.248 56.400 0.061 0.000 0.810 73 E CB -0.191 29.537 29.700 0.046 0.000 0.736 73 E HN 0.618 nan 8.360 nan 0.000 0.460 74 D N 0.158 120.600 120.400 0.070 0.000 2.340 74 D HA -0.035 4.605 4.640 0.000 0.000 0.220 74 D C 0.307 176.660 176.300 0.088 0.000 1.039 74 D CA 0.157 54.212 54.000 0.092 0.000 0.866 74 D CB 0.099 40.984 40.800 0.142 0.000 0.913 74 D HN 0.161 nan 8.370 nan 0.000 0.523 75 I N 1.419 122.008 120.570 0.031 0.000 2.355 75 I HA 0.257 4.427 4.170 0.000 0.000 0.288 75 I C -2.415 173.699 176.117 -0.006 0.000 0.999 75 I CA -2.411 58.883 61.300 -0.009 0.000 1.163 75 I CB 1.838 39.766 38.000 -0.120 0.000 1.316 75 I HN -0.398 nan 8.210 nan 0.000 0.454 76 P HA -0.068 nan 4.420 nan 0.000 0.262 76 P C -0.664 176.427 177.300 -0.347 0.000 1.182 76 P CA 0.092 63.117 63.100 -0.125 0.000 0.761 76 P CB 0.429 32.085 31.700 -0.072 0.000 0.795 77 D N 2.661 122.802 120.400 -0.431 0.000 2.479 77 D HA 0.017 4.657 4.640 0.000 0.000 0.218 77 D C 0.728 176.739 176.300 -0.482 0.000 1.131 77 D CA -0.414 53.105 54.000 -0.801 0.000 0.916 77 D CB -0.066 40.432 40.800 -0.504 0.000 1.022 77 D HN 0.319 nan 8.370 nan 0.000 0.515 78 Y N 3.879 123.765 120.300 -0.689 0.000 2.165 78 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 78 Y C 1.205 176.664 175.900 -0.735 0.000 1.155 78 Y CA 1.806 59.489 58.100 -0.696 0.000 1.164 78 Y CB -0.154 37.752 38.460 -0.924 0.000 0.978 78 Y HN 0.338 nan 8.280 nan 0.000 0.513 79 F N 0.182 119.952 119.950 -0.301 0.000 2.084 79 F HA -0.131 4.396 4.527 0.000 0.000 0.296 79 F C 2.336 178.108 175.800 -0.046 0.000 1.111 79 F CA 1.719 59.510 58.000 -0.350 0.000 1.224 79 F CB -0.748 38.026 39.000 -0.376 0.000 0.991 79 F HN -0.166 nan 8.300 nan 0.000 0.471 80 K N 0.096 120.565 120.400 0.115 0.000 2.097 80 K HA -0.184 4.136 4.320 0.000 0.000 0.205 80 K C 2.048 178.760 176.600 0.186 0.000 1.050 80 K CA 1.331 57.737 56.287 0.199 0.000 0.938 80 K CB -0.407 32.127 32.500 0.055 0.000 0.718 80 K HN 0.379 nan 8.250 nan 0.000 0.442 81 Q N 0.471 120.259 119.800 -0.020 0.000 2.181 81 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 81 Q C 2.165 178.110 176.000 -0.092 0.000 0.980 81 Q CA 1.806 57.569 55.803 -0.067 0.000 0.862 81 Q CB -0.094 28.540 28.738 -0.173 0.000 0.905 81 Q HN 0.364 nan 8.270 nan 0.000 0.429 82 S N -0.408 115.170 115.700 -0.203 0.000 2.447 82 S HA -0.074 4.396 4.470 0.000 0.000 0.233 82 S C 0.483 174.900 174.600 -0.305 0.000 1.006 82 S CA 0.129 58.125 58.200 -0.340 0.000 0.957 82 S CB -0.249 62.661 63.200 -0.483 0.000 0.773 82 S HN 0.105 nan 8.310 nan 0.000 0.507 83 F N 2.705 122.700 119.950 0.074 0.000 2.382 83 F HA 0.379 4.906 4.527 0.000 0.000 0.331 83 F C -0.988 174.844 175.800 0.054 0.000 1.121 83 F CA -2.217 55.848 58.000 0.109 0.000 1.183 83 F CB 0.423 39.537 39.000 0.190 0.000 1.207 83 F HN -0.063 nan 8.300 nan 0.000 0.555 84 P HA -0.059 nan 4.420 nan 0.000 0.229 84 P C 0.662 178.080 177.300 0.196 0.000 1.160 84 P CA 0.998 64.277 63.100 0.298 0.000 0.777 84 P CB 0.213 32.010 31.700 0.162 0.000 0.814 85 E N 0.407 120.628 120.200 0.034 0.000 2.085 85 E HA 0.082 4.432 4.350 0.000 0.000 0.194 85 E C 1.464 177.983 176.600 -0.134 0.000 0.994 85 E CA 1.438 57.817 56.400 -0.036 0.000 0.801 85 E CB -0.890 28.774 29.700 -0.059 0.000 0.743 85 E HN 0.339 nan 8.360 nan 0.000 0.453 86 G N -0.722 107.811 108.800 -0.445 0.000 2.615 86 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 86 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 86 G C -0.751 173.965 174.900 -0.306 0.000 1.339 86 G CA -0.336 44.290 45.100 -0.791 0.000 0.884 86 G HN 0.383 nan 8.290 nan 0.000 0.559 87 Y N -2.545 117.611 120.300 -0.240 0.000 2.655 87 Y HA 0.864 5.414 4.550 0.000 0.000 0.336 87 Y C 0.261 176.223 175.900 0.103 0.000 1.154 87 Y CA -0.326 57.748 58.100 -0.042 0.000 1.055 87 Y CB 1.098 39.575 38.460 0.028 0.000 1.295 87 Y HN 1.444 nan 8.280 nan 0.000 0.465 88 T N -1.494 113.230 114.554 0.284 0.000 2.888 88 T HA 0.775 5.125 4.350 0.000 0.000 0.288 88 T C -1.286 173.700 174.700 0.477 0.000 1.063 88 T CA -0.677 61.524 62.100 0.168 0.000 1.010 88 T CB 2.291 71.184 68.868 0.042 0.000 1.214 88 T HN 1.272 nan 8.240 nan 0.000 0.533 89 W N -0.702 120.704 121.300 0.177 0.000 3.137 89 W HA 0.699 5.359 4.660 0.000 0.000 0.324 89 W C -1.614 174.890 176.519 -0.026 0.000 1.253 89 W CA -0.901 56.511 57.345 0.111 0.000 1.183 89 W CB 0.891 30.501 29.460 0.250 0.000 1.424 89 W HN 0.759 nan 8.180 nan 0.000 0.566 90 E N 1.890 122.225 120.200 0.225 0.000 2.288 90 E HA 0.621 4.971 4.350 0.000 0.000 0.268 90 E C -1.188 175.496 176.600 0.140 0.000 0.885 90 E CA -1.169 55.287 56.400 0.093 0.000 0.767 90 E CB 3.608 33.302 29.700 -0.010 0.000 1.220 90 E HN 0.418 nan 8.360 nan 0.000 0.427 91 R N 1.006 121.576 120.500 0.116 0.000 2.584 91 R HA 0.380 4.720 4.340 0.000 0.000 0.276 91 R C -1.496 174.749 176.300 -0.091 0.000 1.046 91 R CA -0.373 55.723 56.100 -0.006 0.000 0.906 91 R CB 1.833 32.171 30.300 0.063 0.000 1.215 91 R HN 0.490 nan 8.270 nan 0.000 0.449 92 S N 4.474 120.082 115.700 -0.153 0.000 2.475 92 S HA 0.498 4.968 4.470 0.000 0.000 0.298 92 S C -0.358 174.087 174.600 -0.258 0.000 1.119 92 S CA -0.721 57.385 58.200 -0.156 0.000 1.085 92 S CB 1.459 64.596 63.200 -0.105 0.000 1.028 92 S HN 0.514 nan 8.310 nan 0.000 0.489 93 M N 3.759 123.203 119.600 -0.260 0.000 2.044 93 M HA 0.331 4.811 4.480 0.000 0.000 0.333 93 M C -0.817 175.313 176.300 -0.282 0.000 1.004 93 M CA -0.489 54.587 55.300 -0.372 0.000 0.954 93 M CB 0.702 33.060 32.600 -0.402 0.000 1.468 93 M HN 0.444 nan 8.290 nan 0.000 0.414 94 N N 4.122 122.669 118.700 -0.254 0.000 2.527 94 N HA 0.350 5.090 4.740 0.000 0.000 0.236 94 N C -1.123 174.281 175.510 -0.177 0.000 0.999 94 N CA -0.043 52.926 53.050 -0.134 0.000 0.935 94 N CB 0.595 39.051 38.487 -0.052 0.000 1.132 94 N HN 0.385 nan 8.380 nan 0.000 0.511 95 F N 0.985 120.922 119.950 -0.021 0.000 2.418 95 F HA 0.079 4.606 4.527 0.000 0.000 0.341 95 F C 2.166 177.936 175.800 -0.050 0.000 1.120 95 F CA -0.634 57.317 58.000 -0.081 0.000 1.232 95 F CB 1.014 39.976 39.000 -0.064 0.000 1.175 95 F HN 0.459 nan 8.300 nan 0.000 0.569 96 E N 0.140 120.398 120.200 0.098 0.000 2.209 96 E HA -0.256 4.094 4.350 0.000 0.000 0.196 96 E C 0.691 177.385 176.600 0.157 0.000 0.993 96 E CA 1.676 58.141 56.400 0.108 0.000 0.819 96 E CB -0.432 29.329 29.700 0.102 0.000 0.745 96 E HN 0.696 nan 8.360 nan 0.000 0.477 97 D N -0.521 120.026 120.400 0.245 0.000 2.358 97 D HA 0.117 4.757 4.640 0.000 0.000 0.224 97 D C 1.256 177.636 176.300 0.135 0.000 1.123 97 D CA 0.364 54.492 54.000 0.213 0.000 0.833 97 D CB 0.462 41.439 40.800 0.295 0.000 0.946 97 D HN 0.368 nan 8.370 nan 0.000 0.505 98 G N -0.367 108.499 108.800 0.111 0.000 2.217 98 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 98 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 98 G C 0.601 175.496 174.900 -0.008 0.000 0.990 98 G CA 0.110 45.238 45.100 0.047 0.000 0.627 98 G HN 0.847 nan 8.290 nan 0.000 0.522 99 A N -0.281 122.510 122.820 -0.050 0.000 2.483 99 A HA 0.629 4.949 4.320 0.000 0.000 0.238 99 A C 0.307 177.813 177.584 -0.131 0.000 1.070 99 A CA 0.929 52.768 52.037 -0.330 0.000 0.770 99 A CB 0.858 19.287 19.000 -0.953 0.000 1.008 99 A HN 1.297 nan 8.150 nan 0.000 0.497 100 V N 1.265 121.048 119.914 -0.218 0.000 2.760 100 V HA 0.392 4.512 4.120 0.000 0.000 0.309 100 V C -0.440 175.635 176.094 -0.032 0.000 1.077 100 V CA -0.625 61.649 62.300 -0.044 0.000 0.910 100 V CB 1.620 33.415 31.823 -0.046 0.000 1.008 100 V HN 1.057 nan 8.190 nan 0.000 0.424 101 C N 2.875 122.228 119.300 0.088 0.000 2.417 101 C HA 0.818 5.278 4.460 0.000 0.000 0.324 101 C C 0.563 175.558 174.990 0.009 0.000 1.240 101 C CA -0.575 58.499 59.018 0.093 0.000 1.632 101 C CB 1.445 29.315 27.740 0.217 0.000 2.241 101 C HN 0.994 nan 8.230 nan 0.000 0.499 102 T N 0.300 114.854 114.554 0.001 0.000 2.823 102 T HA 0.806 5.157 4.350 0.000 0.000 0.279 102 T C -0.802 173.882 174.700 -0.027 0.000 0.998 102 T CA -0.466 61.617 62.100 -0.027 0.000 0.994 102 T CB 1.113 69.964 68.868 -0.029 0.000 0.960 102 T HN 0.472 nan 8.240 nan 0.000 0.448 103 V N 2.582 122.472 119.914 -0.040 0.000 2.789 103 V HA 0.854 4.974 4.120 0.000 0.000 0.311 103 V C -0.113 175.873 176.094 -0.181 0.000 1.073 103 V CA -0.894 61.363 62.300 -0.071 0.000 0.921 103 V CB 2.018 33.863 31.823 0.036 0.000 1.009 103 V HN 1.291 nan 8.190 nan 0.000 0.426 104 S N 2.613 118.120 115.700 -0.322 0.000 2.569 104 S HA 0.816 5.286 4.470 0.000 0.000 0.280 104 S C -1.053 173.137 174.600 -0.683 0.000 1.111 104 S CA -0.813 57.117 58.200 -0.451 0.000 0.887 104 S CB 2.190 65.244 63.200 -0.243 0.000 1.095 104 S HN 0.952 nan 8.310 nan 0.000 0.476 105 N N 0.385 118.569 118.700 -0.860 0.000 2.277 105 N HA 0.403 5.143 4.740 0.000 0.000 0.286 105 N C -2.418 172.811 175.510 -0.469 0.000 1.140 105 N CA -0.475 52.064 53.050 -0.851 0.000 0.799 105 N CB 2.258 39.712 38.487 -1.722 0.000 1.596 105 N HN 0.760 nan 8.380 nan 0.000 0.473 106 D N 1.645 121.896 120.400 -0.249 0.000 2.375 106 D HA 0.384 5.024 4.640 0.000 0.000 0.247 106 D C -1.300 174.968 176.300 -0.054 0.000 1.061 106 D CA -0.294 53.625 54.000 -0.135 0.000 0.834 106 D CB 1.643 42.406 40.800 -0.062 0.000 1.247 106 D HN 0.453 nan 8.370 nan 0.000 0.489 107 S N 1.522 117.148 115.700 -0.123 0.000 2.552 107 S HA 0.522 4.992 4.470 0.000 0.000 0.314 107 S C -0.346 174.347 174.600 0.156 0.000 1.099 107 S CA -0.681 57.540 58.200 0.035 0.000 1.070 107 S CB 1.495 64.478 63.200 -0.361 0.000 0.998 107 S HN 0.581 nan 8.310 nan 0.000 0.474 108 S N 2.822 118.727 115.700 0.342 0.000 2.811 108 S HA 0.851 5.321 4.470 0.000 0.000 0.311 108 S C -0.852 174.025 174.600 0.462 0.000 1.152 108 S CA -0.817 57.612 58.200 0.382 0.000 0.864 108 S CB 1.179 64.494 63.200 0.192 0.000 1.226 108 S HN 0.654 nan 8.310 nan 0.000 0.541 109 I N 0.411 121.169 120.570 0.314 0.000 2.722 109 I HA 0.554 4.724 4.170 0.000 0.000 0.295 109 I C -2.066 174.075 176.117 0.040 0.000 1.161 109 I CA -0.530 60.840 61.300 0.117 0.000 1.032 109 I CB 2.257 40.286 38.000 0.048 0.000 1.244 109 I HN 0.871 nan 8.210 nan 0.000 0.421 110 Q N 5.632 125.409 119.800 -0.038 0.000 2.397 110 Q HA 0.592 4.932 4.340 0.000 0.000 0.260 110 Q C 0.065 176.019 176.000 -0.076 0.000 1.002 110 Q CA 0.340 56.127 55.803 -0.027 0.000 0.716 110 Q CB 1.524 30.262 28.738 -0.001 0.000 1.258 110 Q HN 0.999 nan 8.270 nan 0.000 0.477 111 G N 3.943 112.702 108.800 -0.069 0.000 2.660 111 G HA2 -0.432 3.528 3.960 0.000 0.000 0.321 111 G HA3 -0.432 3.528 3.960 0.000 0.000 0.321 111 G C 0.301 175.103 174.900 -0.163 0.000 1.246 111 G CA 0.510 45.558 45.100 -0.086 0.000 1.000 111 G HN 0.742 nan 8.290 nan 0.000 0.550 112 N N 0.105 118.713 118.700 -0.153 0.000 2.327 112 N HA 0.394 5.134 4.740 0.000 0.000 0.231 112 N C -0.529 174.822 175.510 -0.263 0.000 1.130 112 N CA 0.127 53.050 53.050 -0.211 0.000 0.845 112 N CB 0.468 38.885 38.487 -0.115 0.000 1.073 112 N HN 0.570 nan 8.380 nan 0.000 0.496 113 C N 0.912 120.033 119.300 -0.298 0.000 2.397 113 C HA 0.469 4.929 4.460 0.000 0.000 0.325 113 C C -0.723 174.092 174.990 -0.292 0.000 1.201 113 C CA -1.057 57.829 59.018 -0.220 0.000 1.377 113 C CB -0.837 26.853 27.740 -0.083 0.000 2.038 113 C HN 0.154 nan 8.230 nan 0.000 0.457 114 F N 5.283 125.184 119.950 -0.082 0.000 2.429 114 F HA 0.549 5.076 4.527 0.000 0.000 0.348 114 F C 0.651 176.281 175.800 -0.284 0.000 1.109 114 F CA -0.224 57.638 58.000 -0.231 0.000 1.232 114 F CB 0.639 39.400 39.000 -0.398 0.000 1.157 114 F HN 0.347 nan 8.300 nan 0.000 0.564 115 I N 3.689 124.256 120.570 -0.004 0.000 2.382 115 I HA 0.243 4.413 4.170 0.000 0.000 0.286 115 I C -1.241 174.914 176.117 0.064 0.000 1.002 115 I CA -0.742 60.564 61.300 0.011 0.000 1.135 115 I CB 0.871 38.955 38.000 0.140 0.000 1.288 115 I HN 0.332 nan 8.210 nan 0.000 0.448 116 Y N 4.462 124.890 120.300 0.213 0.000 2.341 116 Y HA 0.409 4.959 4.550 0.000 0.000 0.337 116 Y C 0.223 176.222 175.900 0.166 0.000 1.014 116 Y CA -1.447 56.735 58.100 0.137 0.000 1.111 116 Y CB 0.959 39.484 38.460 0.107 0.000 1.194 116 Y HN 0.432 nan 8.280 nan 0.000 0.462 117 N N 3.216 122.065 118.700 0.248 0.000 2.518 117 N HA 0.475 5.215 4.740 0.000 0.000 0.254 117 N C -1.787 173.734 175.510 0.019 0.000 0.979 117 N CA -0.406 52.744 53.050 0.166 0.000 0.930 117 N CB 0.931 39.480 38.487 0.104 0.000 1.152 117 N HN 0.383 nan 8.380 nan 0.000 0.505 118 V N 1.161 121.091 119.914 0.026 0.000 2.628 118 V HA 0.665 4.785 4.120 0.000 0.000 0.306 118 V C -0.153 175.893 176.094 -0.080 0.000 1.045 118 V CA -0.877 61.369 62.300 -0.091 0.000 0.905 118 V CB 1.659 33.460 31.823 -0.036 0.000 0.997 118 V HN 0.390 nan 8.190 nan 0.000 0.436 119 K N 3.734 124.052 120.400 -0.137 0.000 2.443 119 K HA 0.739 5.059 4.320 0.000 0.000 0.252 119 K C -1.402 175.144 176.600 -0.089 0.000 0.933 119 K CA -0.504 55.719 56.287 -0.107 0.000 0.792 119 K CB 3.021 35.464 32.500 -0.096 0.000 1.185 119 K HN 0.804 nan 8.250 nan 0.000 0.425 120 I N 1.073 121.611 120.570 -0.054 0.000 2.533 120 I HA 0.320 4.490 4.170 0.000 0.000 0.290 120 I C -1.360 174.775 176.117 0.030 0.000 1.056 120 I CA -0.296 61.010 61.300 0.010 0.000 1.057 120 I CB 1.862 39.917 38.000 0.091 0.000 1.240 120 I HN 0.580 nan 8.210 nan 0.000 0.423 121 S N 5.152 120.873 115.700 0.035 0.000 2.552 121 S HA 0.815 5.285 4.470 0.000 0.000 0.314 121 S C -0.467 174.173 174.600 0.066 0.000 1.099 121 S CA -0.371 57.861 58.200 0.053 0.000 1.070 121 S CB 1.139 64.357 63.200 0.031 0.000 0.998 121 S HN 0.859 nan 8.310 nan 0.000 0.474 122 G N 3.463 112.320 108.800 0.095 0.000 2.530 122 G HA2 0.658 4.618 3.960 0.000 0.000 0.316 122 G HA3 0.658 4.618 3.960 0.000 0.000 0.316 122 G C -1.022 173.923 174.900 0.075 0.000 1.298 122 G CA -0.767 44.406 45.100 0.122 0.000 0.948 122 G HN 0.780 nan 8.290 nan 0.000 0.486 123 E N 0.734 120.899 120.200 -0.058 0.000 2.433 123 E HA 0.453 4.804 4.350 0.000 0.000 0.273 123 E C -0.355 176.114 176.600 -0.218 0.000 0.950 123 E CA -1.154 55.209 56.400 -0.061 0.000 0.796 123 E CB 1.446 31.136 29.700 -0.017 0.000 1.330 123 E HN 0.268 nan 8.360 nan 0.000 0.455 124 N N -0.489 118.151 118.700 -0.100 0.000 2.776 124 N HA -0.156 4.584 4.740 0.000 0.000 0.249 124 N C -1.284 174.137 175.510 -0.150 0.000 1.111 124 N CA 0.688 53.678 53.050 -0.099 0.000 0.711 124 N CB -1.504 36.923 38.487 -0.100 0.000 1.065 124 N HN 0.405 nan 8.380 nan 0.000 0.556 125 F N 1.555 121.485 119.950 -0.033 0.000 2.506 125 F HA 0.241 4.768 4.527 0.000 0.000 0.371 125 F C -1.388 174.383 175.800 -0.048 0.000 1.078 125 F CA -1.614 56.346 58.000 -0.067 0.000 1.195 125 F CB 0.238 39.158 39.000 -0.132 0.000 1.099 125 F HN -0.132 nan 8.300 nan 0.000 0.548 126 P HA 0.028 nan 4.420 nan 0.000 0.265 126 P C -2.028 175.297 177.300 0.042 0.000 1.193 126 P CA -0.868 62.270 63.100 0.063 0.000 0.765 126 P CB 0.379 32.103 31.700 0.041 0.000 0.823 127 P HA -0.152 nan 4.420 nan 0.000 0.218 127 P C 0.588 177.880 177.300 -0.015 0.000 1.146 127 P CA 1.522 64.630 63.100 0.013 0.000 0.813 127 P CB 0.024 31.734 31.700 0.015 0.000 0.778 128 N N -1.333 117.355 118.700 -0.019 0.000 2.230 128 N HA 0.101 4.841 4.740 0.000 0.000 0.202 128 N C 1.001 176.471 175.510 -0.067 0.000 1.119 128 N CA 0.182 53.208 53.050 -0.039 0.000 0.851 128 N CB 0.171 38.642 38.487 -0.027 0.000 0.990 128 N HN 0.071 nan 8.380 nan 0.000 0.497 129 G N 1.691 110.445 108.800 -0.076 0.000 2.634 129 G HA2 0.142 4.102 3.960 0.000 0.000 0.255 129 G HA3 0.142 4.102 3.960 0.000 0.000 0.255 129 G C -1.217 173.544 174.900 -0.232 0.000 1.205 129 G CA -0.748 44.265 45.100 -0.145 0.000 0.884 129 G HN -0.029 nan 8.290 nan 0.000 0.549 130 P HA -0.073 nan 4.420 nan 0.000 0.222 130 P C 1.847 178.927 177.300 -0.367 0.000 1.147 130 P CA 0.406 63.283 63.100 -0.372 0.000 0.790 130 P CB 0.178 31.586 31.700 -0.487 0.000 0.780 131 V N 0.303 119.956 119.914 -0.435 0.000 2.255 131 V HA -0.193 3.928 4.120 0.000 0.000 0.243 131 V C 2.608 178.512 176.094 -0.317 0.000 1.038 131 V CA 1.762 63.794 62.300 -0.447 0.000 1.008 131 V CB -1.124 30.221 31.823 -0.797 0.000 0.645 131 V HN 0.018 nan 8.190 nan 0.000 0.449 132 M N -0.410 119.039 119.600 -0.251 0.000 2.446 132 M HA -0.079 4.401 4.480 0.000 0.000 0.263 132 M C 1.806 178.030 176.300 -0.127 0.000 1.066 132 M CA 1.285 56.500 55.300 -0.141 0.000 1.087 132 M CB -1.006 31.551 32.600 -0.073 0.000 1.406 132 M HN 0.361 nan 8.290 nan 0.000 0.459 133 Q N 0.402 120.112 119.800 -0.149 0.000 2.282 133 Q HA 0.127 4.467 4.340 0.000 0.000 0.206 133 Q C -0.019 175.896 176.000 -0.142 0.000 0.878 133 Q CA 0.022 55.748 55.803 -0.127 0.000 0.944 133 Q CB 0.359 29.028 28.738 -0.115 0.000 1.100 133 Q HN 0.470 nan 8.270 nan 0.000 0.509 134 K N 0.913 121.205 120.400 -0.181 0.000 3.150 134 K HA -0.161 4.159 4.320 0.000 0.000 0.267 134 K C 0.250 176.751 176.600 -0.165 0.000 1.028 134 K CA 0.312 56.482 56.287 -0.196 0.000 0.753 134 K CB -0.547 31.840 32.500 -0.190 0.000 1.288 134 K HN 0.006 nan 8.250 nan 0.000 0.473 135 K N -0.008 120.287 120.400 -0.175 0.000 2.372 135 K HA 0.021 4.341 4.320 0.000 0.000 0.200 135 K C 0.824 177.333 176.600 -0.151 0.000 1.022 135 K CA 0.512 56.712 56.287 -0.146 0.000 1.125 135 K CB 0.690 33.105 32.500 -0.141 0.000 0.855 135 K HN 0.546 nan 8.250 nan 0.000 0.524 136 T N -1.002 113.445 114.554 -0.179 0.000 2.904 136 T HA 0.280 4.630 4.350 0.000 0.000 0.290 136 T C 0.380 175.001 174.700 -0.132 0.000 1.018 136 T CA -0.466 61.533 62.100 -0.167 0.000 1.075 136 T CB 1.332 70.077 68.868 -0.205 0.000 0.986 136 T HN 0.054 nan 8.240 nan 0.000 0.523 137 Q N 0.888 120.624 119.800 -0.107 0.000 2.366 137 Q HA 0.467 4.807 4.340 0.000 0.000 0.356 137 Q C 0.300 176.285 176.000 -0.025 0.000 0.866 137 Q CA -0.589 55.185 55.803 -0.049 0.000 1.109 137 Q CB 0.881 29.601 28.738 -0.031 0.000 1.361 137 Q HN 1.342 nan 8.270 nan 0.000 0.404 138 G N 0.432 109.194 108.800 -0.064 0.000 2.692 138 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 138 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 138 G C -1.143 173.721 174.900 -0.059 0.000 1.243 138 G CA -1.108 43.990 45.100 -0.002 0.000 0.782 138 G HN 0.257 nan 8.290 nan 0.000 0.625 139 W N 1.128 122.500 121.300 0.120 0.000 2.261 139 W HA 0.550 5.210 4.660 0.000 0.000 0.323 139 W C 0.944 177.502 176.519 0.066 0.000 1.243 139 W CA -0.499 56.900 57.345 0.090 0.000 1.210 139 W CB 0.765 30.256 29.460 0.052 0.000 1.149 139 W HN 0.489 nan 8.180 nan 0.000 0.562 140 E N 2.771 123.148 120.200 0.296 0.000 2.390 140 E HA 0.134 4.484 4.350 0.000 0.000 0.261 140 E C -1.928 174.745 176.600 0.122 0.000 1.076 140 E CA -1.574 54.927 56.400 0.168 0.000 0.905 140 E CB -0.148 29.602 29.700 0.082 0.000 0.984 140 E HN 0.009 nan 8.360 nan 0.000 0.427 141 P HA -0.047 nan 4.420 nan 0.000 0.267 141 P C -0.655 176.634 177.300 -0.018 0.000 1.201 141 P CA 0.368 63.483 63.100 0.024 0.000 0.775 141 P CB 0.554 32.264 31.700 0.017 0.000 0.854 142 S N -0.466 115.196 115.700 -0.064 0.000 2.638 142 S HA 0.721 5.191 4.470 0.000 0.000 0.274 142 S C -1.097 173.436 174.600 -0.111 0.000 1.157 142 S CA -0.691 57.444 58.200 -0.108 0.000 0.826 142 S CB 1.414 64.492 63.200 -0.203 0.000 1.139 142 S HN 0.237 nan 8.310 nan 0.000 0.474 143 T N 1.365 115.852 114.554 -0.110 0.000 2.906 143 T HA 0.425 4.775 4.350 0.000 0.000 0.302 143 T C -0.924 173.707 174.700 -0.115 0.000 1.002 143 T CA -0.433 61.610 62.100 -0.095 0.000 0.988 143 T CB 1.161 69.996 68.868 -0.055 0.000 0.972 143 T HN 0.725 nan 8.240 nan 0.000 0.447 144 E N 3.164 123.283 120.200 -0.135 0.000 2.289 144 E HA 0.267 4.617 4.350 0.000 0.000 0.278 144 E C -0.354 176.183 176.600 -0.104 0.000 1.032 144 E CA -0.659 55.660 56.400 -0.135 0.000 0.854 144 E CB 0.700 30.316 29.700 -0.140 0.000 1.046 144 E HN 0.418 nan 8.360 nan 0.000 0.409 145 R N 4.143 124.597 120.500 -0.077 0.000 2.294 145 R HA 0.424 4.764 4.340 0.000 0.000 0.319 145 R C -0.876 175.398 176.300 -0.044 0.000 0.984 145 R CA -0.683 55.390 56.100 -0.045 0.000 0.861 145 R CB 0.816 31.126 30.300 0.016 0.000 1.104 145 R HN 0.395 nan 8.270 nan 0.000 0.451 146 L N 4.122 125.266 121.223 -0.131 0.000 2.362 146 L HA 0.640 4.980 4.340 0.000 0.000 0.271 146 L C -0.674 176.161 176.870 -0.058 0.000 1.002 146 L CA -0.730 53.990 54.840 -0.200 0.000 0.818 146 L CB 1.383 43.171 42.059 -0.451 0.000 1.298 146 L HN 0.538 nan 8.230 nan 0.000 0.420 147 F N 0.283 120.155 119.950 -0.131 0.000 2.645 147 F HA 0.956 5.483 4.527 0.000 0.000 0.310 147 F C -0.604 175.149 175.800 -0.078 0.000 1.102 147 F CA -1.341 56.614 58.000 -0.075 0.000 0.952 147 F CB 1.230 40.204 39.000 -0.044 0.000 1.326 147 F HN 0.502 nan 8.300 nan 0.000 0.456 148 A N 2.341 125.214 122.820 0.088 0.000 2.327 148 A HA 0.820 5.140 4.320 0.000 0.000 0.283 148 A C -0.522 177.105 177.584 0.072 0.000 1.127 148 A CA -0.749 51.264 52.037 -0.042 0.000 0.810 148 A CB 0.852 19.860 19.000 0.012 0.000 1.066 148 A HN 0.910 nan 8.150 nan 0.000 0.492 149 R N 2.160 122.637 120.500 -0.039 0.000 2.542 149 R HA 0.250 4.590 4.340 0.000 0.000 0.284 149 R C -1.441 174.859 176.300 -0.000 0.000 1.167 149 R CA -0.397 55.727 56.100 0.040 0.000 1.000 149 R CB 0.791 31.134 30.300 0.072 0.000 1.229 149 R HN 0.868 nan 8.270 nan 0.000 0.416 150 D N 3.408 123.824 120.400 0.027 0.000 2.686 150 D HA -0.194 4.446 4.640 0.000 0.000 0.235 150 D C 0.784 177.098 176.300 0.023 0.000 1.160 150 D CA 1.925 55.939 54.000 0.023 0.000 0.645 150 D CB -1.010 39.802 40.800 0.020 0.000 1.039 150 D HN 1.095 nan 8.370 nan 0.000 0.423 151 G N -1.276 107.543 108.800 0.031 0.000 2.189 151 G HA2 -0.363 3.598 3.960 0.000 0.000 0.267 151 G HA3 -0.363 3.598 3.960 0.000 0.000 0.267 151 G C 0.399 175.364 174.900 0.109 0.000 0.975 151 G CA 0.914 46.057 45.100 0.072 0.000 0.644 151 G HN 0.486 nan 8.290 nan 0.000 0.537 152 M N -0.599 118.992 119.600 -0.014 0.000 2.705 152 M HA 0.733 5.213 4.480 0.000 0.000 0.311 152 M C -0.518 175.555 176.300 -0.378 0.000 1.214 152 M CA -1.107 54.120 55.300 -0.121 0.000 0.920 152 M CB 1.737 34.297 32.600 -0.067 0.000 1.687 152 M HN -0.036 nan 8.290 nan 0.000 0.481 153 L N 2.413 123.310 121.223 -0.543 0.000 2.307 153 L HA 0.515 4.855 4.340 0.000 0.000 0.284 153 L C -0.778 175.896 176.870 -0.326 0.000 1.023 153 L CA -0.327 54.216 54.840 -0.496 0.000 0.810 153 L CB 1.353 43.062 42.059 -0.583 0.000 1.231 153 L HN 0.442 nan 8.230 nan 0.000 0.423 154 I N 2.935 123.157 120.570 -0.580 0.000 2.378 154 I HA 0.568 4.738 4.170 0.000 0.000 0.291 154 I C 0.588 176.444 176.117 -0.434 0.000 0.992 154 I CA -0.510 60.419 61.300 -0.619 0.000 1.154 154 I CB 1.206 38.555 38.000 -1.086 0.000 1.315 154 I HN 0.599 nan 8.210 nan 0.000 0.448 155 G N 5.805 114.478 108.800 -0.212 0.000 2.452 155 G HA2 0.585 4.545 3.960 0.000 0.000 0.324 155 G HA3 0.585 4.545 3.960 0.000 0.000 0.324 155 G C -0.743 174.096 174.900 -0.102 0.000 1.214 155 G CA -0.495 44.559 45.100 -0.077 0.000 0.947 155 G HN 0.547 nan 8.290 nan 0.000 0.478 156 N N 0.900 119.546 118.700 -0.090 0.000 2.249 156 N HA 0.459 5.199 4.740 0.000 0.000 0.296 156 N C -1.988 173.361 175.510 -0.267 0.000 1.051 156 N CA -0.506 52.438 53.050 -0.178 0.000 0.815 156 N CB 2.985 41.400 38.487 -0.120 0.000 1.487 156 N HN 0.468 nan 8.380 nan 0.000 0.475 157 D N 1.335 121.471 120.400 -0.440 0.000 2.970 157 D HA 0.213 4.853 4.640 0.000 0.000 0.230 157 D C -1.279 174.614 176.300 -0.679 0.000 1.276 157 D CA -0.272 53.453 54.000 -0.458 0.000 0.910 157 D CB 0.907 41.455 40.800 -0.420 0.000 1.590 157 D HN 0.278 nan 8.370 nan 0.000 0.551 158 Y N 3.225 123.436 120.300 -0.147 0.000 2.595 158 Y HA 0.324 4.874 4.550 0.000 0.000 0.347 158 Y C 0.771 176.572 175.900 -0.165 0.000 1.025 158 Y CA -0.457 57.565 58.100 -0.130 0.000 1.295 158 Y CB 0.526 38.939 38.460 -0.079 0.000 1.147 158 Y HN 0.132 nan 8.280 nan 0.000 0.515 159 M N 2.466 121.983 119.600 -0.139 0.000 2.444 159 M HA 0.732 5.212 4.480 0.000 0.000 0.319 159 M C -0.237 176.142 176.300 0.131 0.000 1.183 159 M CA -0.719 54.503 55.300 -0.130 0.000 1.032 159 M CB 1.756 34.044 32.600 -0.521 0.000 1.569 159 M HN 0.576 nan 8.290 nan 0.000 0.468 160 A N 2.835 125.799 122.820 0.240 0.000 2.381 160 A HA 0.723 5.043 4.320 0.000 0.000 0.299 160 A C -1.125 176.603 177.584 0.240 0.000 1.049 160 A CA -0.668 51.490 52.037 0.203 0.000 0.715 160 A CB 1.124 20.117 19.000 -0.012 0.000 1.222 160 A HN 0.842 nan 8.150 nan 0.000 0.428 161 L N 2.826 124.088 121.223 0.065 0.000 2.290 161 L HA 0.284 4.624 4.340 0.000 0.000 0.284 161 L C 0.415 177.350 176.870 0.109 0.000 1.078 161 L CA -0.419 54.335 54.840 -0.143 0.000 0.815 161 L CB 1.213 43.084 42.059 -0.313 0.000 1.162 161 L HN 0.718 nan 8.230 nan 0.000 0.435 162 K N 4.088 124.532 120.400 0.074 0.000 2.414 162 K HA 0.330 4.650 4.320 0.000 0.000 0.272 162 K C -0.781 175.763 176.600 -0.092 0.000 0.993 162 K CA 0.027 56.299 56.287 -0.025 0.000 0.964 162 K CB 0.603 33.101 32.500 -0.004 0.000 0.925 162 K HN 0.425 nan 8.250 nan 0.000 0.487 163 L N 1.801 122.932 121.223 -0.152 0.000 2.346 163 L HA 0.262 4.603 4.340 0.000 0.000 0.274 163 L C 0.211 177.019 176.870 -0.103 0.000 1.007 163 L CA -0.869 53.903 54.840 -0.115 0.000 0.818 163 L CB 1.767 43.767 42.059 -0.099 0.000 1.284 163 L HN 0.667 nan 8.230 nan 0.000 0.424 164 E N 1.656 121.805 120.200 -0.085 0.000 2.652 164 E HA 0.069 4.419 4.350 0.000 0.000 0.255 164 E C 0.955 177.517 176.600 -0.063 0.000 0.952 164 E CA 1.093 57.454 56.400 -0.065 0.000 0.947 164 E CB 0.294 29.958 29.700 -0.059 0.000 0.912 164 E HN 0.819 nan 8.360 nan 0.000 0.489 165 G N 2.824 111.592 108.800 -0.052 0.000 2.143 165 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 165 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 165 G C 0.558 175.424 174.900 -0.057 0.000 0.991 165 G CA 0.123 45.195 45.100 -0.046 0.000 0.689 165 G HN 1.453 nan 8.290 nan 0.000 0.522 166 G N -1.840 106.912 108.800 -0.082 0.000 2.758 166 G HA2 0.504 4.464 3.960 0.000 0.000 0.686 166 G HA3 0.504 4.464 3.960 0.000 0.000 0.686 166 G C 1.247 176.055 174.900 -0.154 0.000 1.389 166 G CA 0.870 45.901 45.100 -0.114 0.000 0.845 166 G HN 2.708 nan 8.290 nan 0.000 0.572 167 G N -0.475 108.181 108.800 -0.240 0.000 2.760 167 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 167 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 167 G C -0.476 174.147 174.900 -0.463 0.000 1.359 167 G CA 0.770 45.731 45.100 -0.230 0.000 0.861 167 G HN 2.159 nan 8.290 nan 0.000 0.541 168 H N -1.914 117.196 119.070 0.068 0.000 2.895 168 H HA 0.600 5.157 4.556 0.000 0.000 0.373 168 H C -1.250 174.184 175.328 0.177 0.000 1.174 168 H CA -0.467 55.640 56.048 0.098 0.000 1.144 168 H CB 2.012 31.823 29.762 0.081 0.000 1.793 168 H HN 0.757 nan 8.280 nan 0.000 0.551 169 Y N 2.799 123.202 120.300 0.171 0.000 2.338 169 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 169 Y C -1.563 174.472 175.900 0.226 0.000 0.965 169 Y CA -0.925 57.269 58.100 0.157 0.000 1.208 169 Y CB 0.377 38.892 38.460 0.091 0.000 1.132 169 Y HN 0.458 nan 8.280 nan 0.000 0.469 170 L N 5.761 126.990 121.223 0.010 0.000 2.399 170 L HA 0.539 4.879 4.340 0.000 0.000 0.266 170 L C -0.424 176.399 176.870 -0.079 0.000 1.114 170 L CA -0.796 54.051 54.840 0.012 0.000 0.804 170 L CB 1.351 43.442 42.059 0.053 0.000 1.146 170 L HN 0.749 nan 8.230 nan 0.000 0.451 171 C N 2.425 121.718 119.300 -0.013 0.000 2.701 171 C HA 0.250 4.710 4.460 0.000 0.000 0.336 171 C C -0.276 174.698 174.990 -0.026 0.000 1.123 171 C CA -0.654 58.279 59.018 -0.141 0.000 1.326 171 C CB 1.537 29.122 27.740 -0.258 0.000 1.833 171 C HN 0.930 nan 8.230 nan 0.000 0.473 172 E N 4.242 124.428 120.200 -0.025 0.000 2.167 172 E HA 0.435 4.785 4.350 0.000 0.000 0.284 172 E C -1.320 175.283 176.600 0.005 0.000 1.016 172 E CA -0.289 56.088 56.400 -0.039 0.000 0.817 172 E CB 0.546 30.283 29.700 0.062 0.000 1.080 172 E HN 0.519 nan 8.360 nan 0.000 0.397 173 F N 3.773 123.489 119.950 -0.390 0.000 2.411 173 F HA 0.358 4.885 4.527 0.000 0.000 0.350 173 F C 0.238 175.846 175.800 -0.319 0.000 1.114 173 F CA -0.784 57.013 58.000 -0.338 0.000 1.135 173 F CB 1.294 40.082 39.000 -0.353 0.000 1.120 173 F HN 0.305 nan 8.300 nan 0.000 0.495 174 K N 2.546 122.872 120.400 -0.122 0.000 2.413 174 K HA 0.611 4.931 4.320 0.000 0.000 0.257 174 K C -0.919 175.566 176.600 -0.191 0.000 0.946 174 K CA -0.551 55.651 56.287 -0.141 0.000 0.823 174 K CB 1.903 34.338 32.500 -0.109 0.000 1.109 174 K HN 0.495 nan 8.250 nan 0.000 0.427 175 S N 1.040 116.586 115.700 -0.256 0.000 2.526 175 S HA 0.480 4.950 4.470 0.000 0.000 0.293 175 S C -0.745 173.529 174.600 -0.544 0.000 1.092 175 S CA -0.773 57.159 58.200 -0.446 0.000 0.980 175 S CB 2.000 64.796 63.200 -0.672 0.000 1.048 175 S HN 0.432 nan 8.310 nan 0.000 0.483 176 T N 2.981 117.231 114.554 -0.507 0.000 2.809 176 T HA 0.494 4.844 4.350 0.000 0.000 0.284 176 T C -1.452 173.057 174.700 -0.319 0.000 0.992 176 T CA -0.324 61.550 62.100 -0.377 0.000 0.957 176 T CB 0.208 68.973 68.868 -0.172 0.000 0.942 176 T HN 0.443 nan 8.240 nan 0.000 0.439 177 Y N 2.016 122.348 120.300 0.052 0.000 2.331 177 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 177 Y C 0.505 176.516 175.900 0.186 0.000 0.992 177 Y CA -1.028 57.197 58.100 0.208 0.000 1.121 177 Y CB 1.355 39.940 38.460 0.208 0.000 1.184 177 Y HN 0.342 nan 8.280 nan 0.000 0.469 178 K N 2.839 123.513 120.400 0.457 0.000 2.604 178 K HA 0.741 5.061 4.320 0.000 0.000 0.247 178 K C -0.965 175.806 176.600 0.286 0.000 0.956 178 K CA -0.526 55.955 56.287 0.323 0.000 0.896 178 K CB 0.857 33.469 32.500 0.186 0.000 1.131 178 K HN 0.858 nan 8.250 nan 0.000 0.440 179 A N 3.474 126.386 122.820 0.152 0.000 2.407 179 A HA 0.167 4.487 4.320 0.000 0.000 0.248 179 A C 0.428 177.981 177.584 -0.050 0.000 1.082 179 A CA -0.080 51.884 52.037 -0.122 0.000 0.785 179 A CB 0.357 19.012 19.000 -0.575 0.000 1.020 179 A HN 0.873 nan 8.150 nan 0.000 0.489 180 K N 0.246 120.603 120.400 -0.073 0.000 2.487 180 K HA 0.021 4.341 4.320 0.000 0.000 0.192 180 K C 0.066 176.630 176.600 -0.060 0.000 1.027 180 K CA 0.832 57.089 56.287 -0.049 0.000 1.054 180 K CB -0.188 32.282 32.500 -0.050 0.000 0.824 180 K HN 0.743 nan 8.250 nan 0.000 0.510 181 K N -0.219 120.126 120.400 -0.093 0.000 2.551 181 K HA 0.386 4.706 4.320 0.000 0.000 0.269 181 K C -3.259 173.283 176.600 -0.097 0.000 0.949 181 K CA -2.096 54.144 56.287 -0.078 0.000 0.849 181 K CB 1.153 33.607 32.500 -0.077 0.000 1.411 181 K HN -0.351 nan 8.250 nan 0.000 0.432 182 P HA -0.002 nan 4.420 nan 0.000 0.265 182 P C -0.791 176.456 177.300 -0.089 0.000 1.193 182 P CA -0.447 62.620 63.100 -0.054 0.000 0.765 182 P CB 0.686 32.369 31.700 -0.028 0.000 0.823 183 V N 0.408 120.264 119.914 -0.098 0.000 3.160 183 V HA 0.564 4.684 4.120 0.000 0.000 0.310 183 V C -0.293 175.770 176.094 -0.053 0.000 1.181 183 V CA -1.561 60.665 62.300 -0.123 0.000 1.047 183 V CB 2.110 33.766 31.823 -0.278 0.000 1.068 183 V HN 0.245 nan 8.190 nan 0.000 0.441 184 R N 2.392 122.862 120.500 -0.050 0.000 2.458 184 R HA 0.358 4.698 4.340 0.000 0.000 0.303 184 R C -0.191 176.115 176.300 0.009 0.000 1.013 184 R CA -0.125 55.964 56.100 -0.017 0.000 1.026 184 R CB 0.201 30.488 30.300 -0.023 0.000 0.948 184 R HN 0.583 nan 8.270 nan 0.000 0.417 185 M N 5.357 124.979 119.600 0.037 0.000 2.211 185 M HA 0.245 4.725 4.480 0.000 0.000 0.356 185 M C -1.771 174.555 176.300 0.043 0.000 1.216 185 M CA -2.713 52.624 55.300 0.062 0.000 1.134 185 M CB 0.534 33.169 32.600 0.058 0.000 1.564 185 M HN 0.418 nan 8.290 nan 0.000 0.463 186 P HA 0.352 nan 4.420 nan 0.000 0.276 186 P C 0.013 177.389 177.300 0.127 0.000 1.261 186 P CA -0.303 62.833 63.100 0.059 0.000 0.800 186 P CB 0.691 32.404 31.700 0.022 0.000 1.066 187 G N 0.171 109.070 108.800 0.164 0.000 2.510 187 G HA2 0.281 4.241 3.960 0.000 0.000 0.280 187 G HA3 0.281 4.241 3.960 0.000 0.000 0.280 187 G C -0.337 174.732 174.900 0.282 0.000 1.386 187 G CA -0.873 44.340 45.100 0.188 0.000 1.047 187 G HN 0.500 nan 8.290 nan 0.000 0.527 188 R N 0.686 121.320 120.500 0.223 0.000 2.523 188 R HA 0.144 4.484 4.340 0.000 0.000 0.281 188 R C 0.199 176.661 176.300 0.270 0.000 0.969 188 R CA 0.694 56.917 56.100 0.204 0.000 1.093 188 R CB -0.115 30.267 30.300 0.135 0.000 0.917 188 R HN 0.887 nan 8.270 nan 0.000 0.408 189 H N 0.545 119.674 119.070 0.099 0.000 2.932 189 H HA 0.385 4.941 4.556 0.000 0.000 0.307 189 H C -1.378 173.964 175.328 0.023 0.000 1.391 189 H CA -1.078 55.002 56.048 0.053 0.000 1.130 189 H CB 1.214 30.989 29.762 0.022 0.000 1.836 189 H HN 0.565 nan 8.280 nan 0.000 0.522 190 E N 0.787 121.012 120.200 0.042 0.000 2.312 190 E HA 0.550 4.900 4.350 0.000 0.000 0.267 190 E C -0.743 175.831 176.600 -0.043 0.000 0.894 190 E CA -0.923 55.449 56.400 -0.046 0.000 0.773 190 E CB 3.151 32.839 29.700 -0.022 0.000 1.241 190 E HN 0.371 nan 8.360 nan 0.000 0.432 191 I N 2.142 122.655 120.570 -0.095 0.000 2.410 191 I HA 0.218 4.388 4.170 0.000 0.000 0.286 191 I C -0.819 175.226 176.117 -0.119 0.000 1.009 191 I CA -0.787 60.436 61.300 -0.128 0.000 1.111 191 I CB 1.342 39.246 38.000 -0.160 0.000 1.262 191 I HN 0.279 nan 8.210 nan 0.000 0.443 192 D N 7.331 127.668 120.400 -0.105 0.000 2.264 192 D HA 0.424 5.064 4.640 0.000 0.000 0.250 192 D C -0.062 176.185 176.300 -0.089 0.000 1.113 192 D CA -0.113 53.836 54.000 -0.085 0.000 0.871 192 D CB 1.462 42.226 40.800 -0.060 0.000 1.167 192 D HN 0.375 nan 8.370 nan 0.000 0.447 193 R N 1.299 121.747 120.500 -0.087 0.000 2.795 193 R HA 0.520 4.860 4.340 0.000 0.000 0.275 193 R C -0.374 175.899 176.300 -0.045 0.000 0.981 193 R CA -0.930 55.123 56.100 -0.079 0.000 0.917 193 R CB 2.767 32.996 30.300 -0.118 0.000 1.202 193 R HN 0.234 nan 8.270 nan 0.000 0.469 194 K N 2.226 122.615 120.400 -0.018 0.000 2.443 194 K HA 0.447 4.767 4.320 0.000 0.000 0.252 194 K C -1.867 174.754 176.600 0.036 0.000 0.933 194 K CA -0.743 55.555 56.287 0.018 0.000 0.792 194 K CB 1.596 34.114 32.500 0.029 0.000 1.185 194 K HN 0.358 nan 8.250 nan 0.000 0.425 195 L N 3.469 124.738 121.223 0.077 0.000 2.406 195 L HA 0.564 4.904 4.340 0.000 0.000 0.272 195 L C -1.832 175.147 176.870 0.181 0.000 0.980 195 L CA -0.071 54.837 54.840 0.113 0.000 0.831 195 L CB 1.869 43.985 42.059 0.094 0.000 1.253 195 L HN 0.655 nan 8.230 nan 0.000 0.406 196 D N 3.566 124.066 120.400 0.166 0.000 2.619 196 D HA 0.386 5.026 4.640 0.000 0.000 0.241 196 D C -0.922 175.491 176.300 0.189 0.000 1.087 196 D CA -0.244 53.862 54.000 0.176 0.000 0.851 196 D CB 3.063 43.937 40.800 0.124 0.000 1.474 196 D HN 0.292 nan 8.370 nan 0.000 0.478 197 V N 1.968 122.008 119.914 0.211 0.000 2.427 197 V HA 0.095 4.215 4.120 0.000 0.000 0.268 197 V C 1.624 177.798 176.094 0.134 0.000 1.046 197 V CA 0.276 62.690 62.300 0.190 0.000 0.970 197 V CB 0.887 32.846 31.823 0.227 0.000 1.001 197 V HN 0.739 nan 8.190 nan 0.000 0.476 198 T N 0.261 114.866 114.554 0.086 0.000 3.037 198 T HA 0.172 4.522 4.350 0.000 0.000 0.252 198 T C 0.677 175.377 174.700 -0.000 0.000 1.073 198 T CA 0.492 62.618 62.100 0.044 0.000 1.091 198 T CB 0.369 69.254 68.868 0.027 0.000 0.935 198 T HN 0.676 nan 8.240 nan 0.000 0.488 199 S N 1.213 116.905 115.700 -0.014 0.000 2.537 199 S HA 0.545 5.015 4.470 0.000 0.000 0.271 199 S C -1.715 172.810 174.600 -0.125 0.000 1.148 199 S CA -0.865 57.267 58.200 -0.114 0.000 0.868 199 S CB 1.367 64.499 63.200 -0.113 0.000 1.115 199 S HN 0.750 nan 8.310 nan 0.000 0.461 200 H N 1.008 119.900 119.070 -0.296 0.000 3.037 200 H HA 0.461 5.018 4.556 0.000 0.000 0.336 200 H C -1.129 173.954 175.328 -0.408 0.000 1.323 200 H CA -0.846 54.926 56.048 -0.459 0.000 1.159 200 H CB 0.392 29.650 29.762 -0.840 0.000 1.882 200 H HN 0.712 nan 8.280 nan 0.000 0.535 201 N N 0.587 119.121 118.700 -0.277 0.000 2.418 201 N HA 0.152 4.892 4.740 0.000 0.000 0.283 201 N C 0.942 176.347 175.510 -0.174 0.000 1.267 201 N CA -0.710 52.206 53.050 -0.224 0.000 0.975 201 N CB 1.174 39.570 38.487 -0.152 0.000 1.167 201 N HN 0.718 nan 8.380 nan 0.000 0.581 202 R N -1.237 119.196 120.500 -0.112 0.000 2.096 202 R HA -0.114 4.226 4.340 0.000 0.000 0.235 202 R C -0.027 176.268 176.300 -0.009 0.000 1.127 202 R CA 1.858 57.927 56.100 -0.052 0.000 0.968 202 R CB -0.213 30.065 30.300 -0.037 0.000 0.861 202 R HN 0.820 nan 8.270 nan 0.000 0.440 203 D N -2.326 118.066 120.400 -0.013 0.000 2.424 203 D HA -0.059 4.581 4.640 0.000 0.000 0.220 203 D C -0.559 175.812 176.300 0.118 0.000 1.150 203 D CA -0.465 53.569 54.000 0.055 0.000 0.831 203 D CB -0.300 40.511 40.800 0.017 0.000 0.981 203 D HN 0.175 nan 8.370 nan 0.000 0.500 204 Y N 0.181 120.411 120.300 -0.116 0.000 3.589 204 Y HA -0.289 4.261 4.550 0.000 0.000 0.218 204 Y C 1.471 177.250 175.900 -0.203 0.000 1.234 204 Y CA 0.978 58.936 58.100 -0.236 0.000 1.576 204 Y CB -2.525 35.778 38.460 -0.262 0.000 1.487 204 Y HN 0.326 nan 8.280 nan 0.000 0.616 205 T N -5.995 108.536 114.554 -0.038 0.000 3.044 205 T HA 0.331 4.681 4.350 0.000 0.000 0.250 205 T C 0.562 175.231 174.700 -0.050 0.000 1.081 205 T CA 0.627 62.725 62.100 -0.002 0.000 1.040 205 T CB 0.488 69.368 68.868 0.020 0.000 0.962 205 T HN 0.173 nan 8.240 nan 0.000 0.506 206 S N 0.940 116.559 115.700 -0.134 0.000 2.659 206 S HA 0.689 5.159 4.470 0.000 0.000 0.312 206 S C -0.947 173.494 174.600 -0.265 0.000 1.114 206 S CA -0.625 57.483 58.200 -0.154 0.000 1.063 206 S CB 1.818 64.950 63.200 -0.113 0.000 0.996 206 S HN 0.266 nan 8.310 nan 0.000 0.478 207 V N 3.423 123.148 119.914 -0.315 0.000 2.789 207 V HA 0.536 4.656 4.120 0.000 0.000 0.311 207 V C -0.590 175.396 176.094 -0.179 0.000 1.073 207 V CA -0.858 61.199 62.300 -0.405 0.000 0.921 207 V CB 2.223 33.414 31.823 -1.053 0.000 1.009 207 V HN 0.793 nan 8.190 nan 0.000 0.426 208 E N 2.747 122.884 120.200 -0.105 0.000 2.199 208 E HA 0.645 4.995 4.350 0.000 0.000 0.269 208 E C -1.292 175.338 176.600 0.049 0.000 0.899 208 E CA -0.732 55.658 56.400 -0.018 0.000 0.772 208 E CB 2.669 32.350 29.700 -0.032 0.000 1.155 208 E HN 0.641 nan 8.360 nan 0.000 0.408 209 Q N 0.960 120.823 119.800 0.104 0.000 2.394 209 Q HA 0.553 4.893 4.340 0.000 0.000 0.273 209 Q C -0.930 175.133 176.000 0.104 0.000 1.089 209 Q CA -0.943 54.950 55.803 0.150 0.000 0.812 209 Q CB 2.191 31.076 28.738 0.247 0.000 1.353 209 Q HN 0.721 nan 8.270 nan 0.000 0.438 210 C N -0.998 118.360 119.300 0.097 0.000 2.614 210 C HA 0.836 5.296 4.460 0.000 0.000 0.320 210 C C -0.483 174.549 174.990 0.071 0.000 1.200 210 C CA -0.650 58.407 59.018 0.065 0.000 1.700 210 C CB 1.496 29.263 27.740 0.046 0.000 2.275 210 C HN 1.012 nan 8.230 nan 0.000 0.492 211 E N 1.541 121.767 120.200 0.044 0.000 2.293 211 E HA 0.696 5.046 4.350 0.000 0.000 0.270 211 E C -1.332 175.281 176.600 0.022 0.000 0.879 211 E CA -0.621 55.797 56.400 0.030 0.000 0.756 211 E CB 1.573 31.281 29.700 0.014 0.000 1.208 211 E HN 0.723 nan 8.360 nan 0.000 0.428 212 I N 2.120 122.699 120.570 0.016 0.000 2.474 212 I HA 0.643 4.813 4.170 0.000 0.000 0.294 212 I C -0.463 175.646 176.117 -0.014 0.000 1.005 212 I CA -0.784 60.524 61.300 0.013 0.000 1.113 212 I CB 1.146 39.156 38.000 0.015 0.000 1.289 212 I HN 0.580 nan 8.210 nan 0.000 0.436 213 A N 7.366 130.174 122.820 -0.019 0.000 2.427 213 A HA 0.880 5.200 4.320 0.000 0.000 0.298 213 A C -1.049 176.489 177.584 -0.076 0.000 1.036 213 A CA -0.403 51.596 52.037 -0.064 0.000 0.701 213 A CB 1.488 20.433 19.000 -0.091 0.000 1.250 213 A HN 0.616 nan 8.150 nan 0.000 0.412 214 I N 1.920 122.423 120.570 -0.111 0.000 2.512 214 I HA 0.536 4.707 4.170 0.000 0.000 0.287 214 I C 0.420 176.409 176.117 -0.213 0.000 1.069 214 I CA -0.514 60.704 61.300 -0.136 0.000 1.056 214 I CB 2.094 40.048 38.000 -0.077 0.000 1.229 214 I HN 0.779 nan 8.210 nan 0.000 0.429 215 A N 6.870 129.462 122.820 -0.380 0.000 2.316 215 A HA 0.914 5.234 4.320 0.000 0.000 0.284 215 A C -0.141 177.266 177.584 -0.296 0.000 1.115 215 A CA -0.278 51.485 52.037 -0.455 0.000 0.812 215 A CB 0.663 18.988 19.000 -1.125 0.000 1.064 215 A HN 0.886 nan 8.150 nan 0.000 0.489 216 R N 0.955 121.345 120.500 -0.183 0.000 2.752 216 R HA 0.470 4.810 4.340 0.000 0.000 0.271 216 R C -1.152 175.090 176.300 -0.097 0.000 1.026 216 R CA -0.997 55.011 56.100 -0.152 0.000 0.901 216 R CB 0.547 30.811 30.300 -0.060 0.000 1.243 216 R HN 0.708 nan 8.270 nan 0.000 0.463 217 H N 0.667 119.758 119.070 0.036 0.000 2.871 217 H HA 0.099 4.655 4.556 0.000 0.000 0.355 217 H C 0.036 175.396 175.328 0.052 0.000 1.092 217 H CA 0.307 56.393 56.048 0.063 0.000 1.420 217 H CB 0.900 30.687 29.762 0.043 0.000 1.400 217 H HN 0.468 nan 8.280 nan 0.000 0.604 218 S N 2.669 118.486 115.700 0.196 0.000 2.549 218 S HA 0.066 4.536 4.470 0.000 0.000 0.286 218 S C 1.085 175.739 174.600 0.089 0.000 1.314 218 S CA -0.508 57.759 58.200 0.112 0.000 1.062 218 S CB 0.359 63.615 63.200 0.094 0.000 0.865 218 S HN 0.286 nan 8.310 nan 0.000 0.498 219 L N 0.000 121.257 121.223 0.056 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.862 54.840 0.037 0.000 0.813 219 L CB 0.000 42.075 42.059 0.027 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502