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 2gfb_1_N DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.839 40.800 0.065 0.000 0.688 2 V N 0.294 120.202 119.914 -0.010 0.000 2.637 2 V HA 0.493 4.613 4.120 -0.000 0.000 0.296 2 V C -0.513 175.611 176.094 0.050 0.000 1.046 2 V CA 0.343 62.652 62.300 0.015 0.000 1.066 2 V CB 0.973 32.669 31.823 -0.211 0.000 0.968 2 V HN 0.544 nan 8.190 nan 0.000 0.483 3 K N 4.598 125.036 120.400 0.063 0.000 2.378 3 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 3 K C -1.958 174.663 176.600 0.035 0.000 0.931 3 K CA -0.986 55.309 56.287 0.013 0.000 0.794 3 K CB 1.821 34.294 32.500 -0.044 0.000 1.181 3 K HN 0.700 nan 8.250 nan 0.000 0.425 4 L N 4.489 125.720 121.223 0.013 0.000 2.504 4 L HA 0.324 4.664 4.340 -0.000 0.000 0.265 4 L C -1.422 175.445 176.870 -0.004 0.000 0.975 4 L CA -0.515 54.336 54.840 0.019 0.000 0.864 4 L CB 1.944 44.029 42.059 0.044 0.000 1.212 4 L HN 0.355 nan 8.230 nan 0.000 0.416 5 V N 3.736 123.640 119.914 -0.017 0.000 2.318 5 V HA 0.405 4.525 4.120 -0.000 0.000 0.271 5 V C 0.172 176.342 176.094 0.127 0.000 1.030 5 V CA -0.803 61.513 62.300 0.027 0.000 0.844 5 V CB 1.111 32.922 31.823 -0.020 0.000 1.015 5 V HN 0.631 nan 8.190 nan 0.000 0.460 6 E N 2.718 123.036 120.200 0.196 0.000 2.373 6 E HA 0.545 4.895 4.350 -0.000 0.000 0.263 6 E C 0.432 177.215 176.600 0.305 0.000 1.073 6 E CA 0.080 56.641 56.400 0.268 0.000 0.894 6 E CB 1.024 30.894 29.700 0.283 0.000 1.008 6 E HN 0.826 nan 8.360 nan 0.000 0.420 7 S N -0.533 115.325 115.700 0.262 0.000 2.619 7 S HA 0.248 4.718 4.470 -0.000 0.000 0.179 7 S C 0.417 175.071 174.600 0.090 0.000 0.810 7 S CA -0.261 58.044 58.200 0.174 0.000 0.898 7 S CB -0.400 62.922 63.200 0.202 0.000 1.650 7 S HN 0.515 nan 8.310 nan 0.000 0.554 8 G N 1.754 110.590 108.800 0.060 0.000 2.548 8 G HA2 0.606 4.566 3.960 -0.000 0.000 0.221 8 G HA3 0.606 4.566 3.960 -0.000 0.000 0.221 8 G C 0.973 175.842 174.900 -0.052 0.000 1.796 8 G CA 0.218 45.309 45.100 -0.015 0.000 0.889 8 G HN 1.736 nan 8.290 nan 0.000 0.599 9 G N -0.773 107.980 108.800 -0.079 0.000 3.688 9 G HA2 0.432 4.392 3.960 -0.000 0.000 0.378 9 G HA3 0.432 4.392 3.960 -0.000 0.000 0.378 9 G C 0.360 175.213 174.900 -0.079 0.000 0.923 9 G CA 0.457 45.513 45.100 -0.073 0.000 1.281 9 G HN 1.902 nan 8.290 nan 0.000 0.567 10 G N 0.508 109.266 108.800 -0.069 0.000 2.315 10 G HA2 0.539 4.499 3.960 -0.000 0.000 0.294 10 G HA3 0.539 4.499 3.960 -0.000 0.000 0.294 10 G C -0.733 174.146 174.900 -0.035 0.000 1.300 10 G CA -0.470 44.590 45.100 -0.066 0.000 0.843 10 G HN 1.268 nan 8.290 nan 0.000 0.527 11 L N 0.116 121.331 121.223 -0.012 0.000 2.417 11 L HA 0.694 5.034 4.340 -0.000 0.000 0.268 11 L C -0.391 176.498 176.870 0.032 0.000 1.158 11 L CA -0.535 54.335 54.840 0.050 0.000 0.819 11 L CB 1.198 43.330 42.059 0.122 0.000 1.112 11 L HN 0.379 nan 8.230 nan 0.000 0.458 12 V N 3.440 123.383 119.914 0.049 0.000 2.851 12 V HA 0.253 4.373 4.120 -0.000 0.000 0.307 12 V C -0.527 175.591 176.094 0.040 0.000 1.129 12 V CA -0.963 61.347 62.300 0.017 0.000 0.932 12 V CB 1.966 33.775 31.823 -0.024 0.000 1.024 12 V HN 0.662 nan 8.190 nan 0.000 0.426 13 Q N 4.570 124.384 119.800 0.024 0.000 2.352 13 Q HA 0.241 4.581 4.340 -0.000 0.000 0.260 13 Q C -2.317 173.695 176.000 0.021 0.000 0.976 13 Q CA -1.445 54.373 55.803 0.026 0.000 0.881 13 Q CB 1.255 29.999 28.738 0.010 0.000 1.235 13 Q HN 0.438 nan 8.270 nan 0.000 0.419 14 P HA -0.051 nan 4.420 nan 0.000 0.264 14 P C 0.490 177.799 177.300 0.015 0.000 1.193 14 P CA 0.885 64.002 63.100 0.029 0.000 0.763 14 P CB 0.601 32.320 31.700 0.032 0.000 0.810 15 G N 1.996 110.804 108.800 0.012 0.000 2.254 15 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 15 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 15 G C 0.540 175.431 174.900 -0.015 0.000 1.003 15 G CA -0.069 45.032 45.100 0.003 0.000 0.622 15 G HN 0.863 nan 8.290 nan 0.000 0.507 16 G N 0.120 108.907 108.800 -0.021 0.000 2.553 16 G HA2 0.650 4.610 3.960 -0.000 0.000 0.278 16 G HA3 0.650 4.610 3.960 -0.000 0.000 0.278 16 G C 0.447 175.303 174.900 -0.073 0.000 1.349 16 G CA 1.173 46.248 45.100 -0.042 0.000 1.037 16 G HN 1.752 nan 8.290 nan 0.000 0.508 17 S N -1.597 114.045 115.700 -0.097 0.000 2.671 17 S HA 0.886 5.356 4.470 -0.000 0.000 0.299 17 S C -0.643 173.854 174.600 -0.172 0.000 1.116 17 S CA -0.918 57.192 58.200 -0.151 0.000 0.912 17 S CB 2.729 65.841 63.200 -0.148 0.000 1.130 17 S HN 0.630 nan 8.310 nan 0.000 0.501 18 R N 0.252 120.607 120.500 -0.242 0.000 2.663 18 R HA 0.487 4.827 4.340 -0.000 0.000 0.267 18 R C -1.875 174.251 176.300 -0.289 0.000 1.038 18 R CA -0.572 55.381 56.100 -0.245 0.000 0.886 18 R CB 2.075 32.208 30.300 -0.277 0.000 1.249 18 R HN 0.916 nan 8.270 nan 0.000 0.463 19 K N 3.516 123.781 120.400 -0.224 0.000 2.640 19 K HA 0.395 4.715 4.320 -0.000 0.000 0.245 19 K C -0.769 175.762 176.600 -0.115 0.000 0.962 19 K CA -0.429 55.743 56.287 -0.192 0.000 0.896 19 K CB 0.899 33.310 32.500 -0.149 0.000 1.147 19 K HN 0.456 nan 8.250 nan 0.000 0.445 20 L N 1.851 122.965 121.223 -0.181 0.000 2.439 20 L HA 0.428 4.768 4.340 -0.000 0.000 0.261 20 L C 0.079 177.061 176.870 0.188 0.000 1.153 20 L CA -0.585 54.200 54.840 -0.091 0.000 0.808 20 L CB 1.592 43.418 42.059 -0.389 0.000 1.126 20 L HN 0.585 nan 8.230 nan 0.000 0.460 21 S N -0.333 115.528 115.700 0.268 0.000 2.570 21 S HA 0.506 4.976 4.470 -0.000 0.000 0.286 21 S C -1.309 173.456 174.600 0.275 0.000 1.099 21 S CA -0.604 57.745 58.200 0.248 0.000 0.913 21 S CB 2.073 65.397 63.200 0.207 0.000 1.085 21 S HN 0.704 nan 8.310 nan 0.000 0.480 22 c N 2.816 121.471 118.600 0.092 0.000 2.442 22 c HA 0.788 5.358 4.570 -0.000 0.000 0.335 22 c C -0.100 173.912 174.090 -0.131 0.000 1.134 22 c CA -0.432 55.907 56.329 0.018 0.000 1.344 22 c CB -0.979 41.469 42.510 -0.103 0.000 1.956 22 c HN 0.974 nan 8.230 nan 0.000 0.438 23 A N 4.976 127.735 122.820 -0.101 0.000 2.279 23 A HA 0.726 5.045 4.320 -0.000 0.000 0.306 23 A C 0.477 177.942 177.584 -0.197 0.000 1.300 23 A CA 0.206 52.130 52.037 -0.190 0.000 0.925 23 A CB 0.243 19.173 19.000 -0.117 0.000 1.152 23 A HN 1.761 nan 8.150 nan 0.000 0.544 24 A N 3.033 125.649 122.820 -0.340 0.000 2.331 24 A HA 0.757 5.076 4.320 -0.000 0.000 0.283 24 A C 0.502 177.877 177.584 -0.348 0.000 1.142 24 A CA 0.285 52.165 52.037 -0.261 0.000 0.812 24 A CB 0.223 19.035 19.000 -0.312 0.000 1.074 24 A HN 1.938 nan 8.150 nan 0.000 0.497 25 S N 0.079 115.667 115.700 -0.187 0.000 2.588 25 S HA 0.746 5.216 4.470 -0.000 0.000 0.269 25 S C 0.357 174.943 174.600 -0.025 0.000 1.157 25 S CA 0.073 58.157 58.200 -0.194 0.000 0.824 25 S CB 1.091 64.205 63.200 -0.143 0.000 1.126 25 S HN 2.551 nan 8.310 nan 0.000 0.464 26 G N -0.032 108.749 108.800 -0.032 0.000 2.194 26 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.236 26 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.236 26 G C -0.216 174.780 174.900 0.160 0.000 0.987 26 G CA 0.541 45.678 45.100 0.061 0.000 0.635 26 G HN 1.991 nan 8.290 nan 0.000 0.520 27 F N -1.880 118.012 119.950 -0.098 0.000 2.711 27 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 27 F C -0.126 175.695 175.800 0.035 0.000 1.141 27 F CA -0.942 57.009 58.000 -0.081 0.000 0.941 27 F CB 0.535 39.382 39.000 -0.255 0.000 1.349 27 F HN -0.025 nan 8.300 nan 0.000 0.464 28 T N 3.405 118.101 114.554 0.237 0.000 3.182 28 T HA 0.073 4.423 4.350 -0.000 0.000 0.274 28 T C 0.820 175.667 174.700 0.246 0.000 0.997 28 T CA 0.080 62.285 62.100 0.174 0.000 1.082 28 T CB -0.713 68.288 68.868 0.220 0.000 1.005 28 T HN 0.564 nan 8.240 nan 0.000 0.688 29 F N 3.697 123.450 119.950 -0.328 0.000 2.063 29 F HA -0.270 4.256 4.527 -0.000 0.000 0.298 29 F C 2.526 178.367 175.800 0.069 0.000 1.105 29 F CA 2.295 60.119 58.000 -0.292 0.000 1.215 29 F CB -0.698 38.079 39.000 -0.371 0.000 0.972 29 F HN 0.565 nan 8.300 nan 0.000 0.483 30 S N -1.009 114.715 115.700 0.039 0.000 2.493 30 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 30 S C 1.550 176.107 174.600 -0.072 0.000 0.991 30 S CA 1.078 59.245 58.200 -0.055 0.000 0.957 30 S CB -1.061 62.149 63.200 0.016 0.000 0.756 30 S HN 0.458 nan 8.310 nan 0.000 0.521 31 S N -0.205 115.497 115.700 0.002 0.000 2.572 31 S HA 0.492 4.962 4.470 -0.000 0.000 0.228 31 S C -0.305 174.068 174.600 -0.379 0.000 0.963 31 S CA -0.767 57.320 58.200 -0.188 0.000 0.939 31 S CB -0.334 62.699 63.200 -0.278 0.000 0.804 31 S HN 0.423 nan 8.310 nan 0.000 0.480 32 F N 1.086 120.985 119.950 -0.086 0.000 2.588 32 F HA 0.715 5.242 4.527 -0.000 0.000 0.314 32 F C 0.837 176.532 175.800 -0.175 0.000 1.069 32 F CA -1.021 56.938 58.000 -0.067 0.000 0.931 32 F CB 1.154 40.175 39.000 0.035 0.000 1.260 32 F HN 0.096 nan 8.300 nan 0.000 0.465 33 G N 1.808 110.657 108.800 0.082 0.000 2.537 33 G HA2 0.620 4.580 3.960 -0.000 0.000 0.273 33 G HA3 0.620 4.580 3.960 -0.000 0.000 0.273 33 G C -0.812 173.969 174.900 -0.198 0.000 1.189 33 G CA -0.580 44.438 45.100 -0.138 0.000 0.881 33 G HN 0.361 nan 8.290 nan 0.000 0.535 34 M N -0.187 119.138 119.600 -0.458 0.000 2.619 34 M HA 0.435 4.915 4.480 -0.000 0.000 0.297 34 M C -1.115 174.963 176.300 -0.370 0.000 1.229 34 M CA -0.671 54.435 55.300 -0.323 0.000 0.860 34 M CB 2.193 34.676 32.600 -0.195 0.000 1.741 34 M HN 0.669 nan 8.290 nan 0.000 0.462 35 H N -1.453 117.622 119.070 0.009 0.000 2.834 35 H HA 0.603 5.159 4.556 -0.000 0.000 0.369 35 H C -1.725 173.576 175.328 -0.046 0.000 1.174 35 H CA -0.293 55.860 56.048 0.176 0.000 1.165 35 H CB 1.993 31.948 29.762 0.321 0.000 1.820 35 H HN 0.606 nan 8.280 nan 0.000 0.558 36 W N 1.298 122.769 121.300 0.285 0.000 2.683 36 W HA 0.595 5.255 4.660 -0.000 0.000 0.329 36 W C -1.241 175.362 176.519 0.139 0.000 1.037 36 W CA -0.506 56.970 57.345 0.218 0.000 1.232 36 W CB 1.782 31.359 29.460 0.195 0.000 1.390 36 W HN 0.233 nan 8.180 nan 0.000 0.465 37 V N 4.355 124.557 119.914 0.481 0.000 2.823 37 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 37 V C -0.422 175.879 176.094 0.346 0.000 1.072 37 V CA -1.106 61.408 62.300 0.356 0.000 0.937 37 V CB 2.229 34.273 31.823 0.369 0.000 1.013 37 V HN 0.596 nan 8.190 nan 0.000 0.430 38 R N 2.576 123.164 120.500 0.146 0.000 2.836 38 R HA 0.822 5.162 4.340 -0.000 0.000 0.269 38 R C -1.128 175.181 176.300 0.015 0.000 1.010 38 R CA -0.946 55.094 56.100 -0.100 0.000 0.930 38 R CB 1.872 31.822 30.300 -0.584 0.000 1.218 38 R HN 0.570 nan 8.270 nan 0.000 0.473 39 Q N 1.348 121.150 119.800 0.004 0.000 2.295 39 Q HA 0.533 4.873 4.340 -0.000 0.000 0.259 39 Q C -1.386 174.636 176.000 0.037 0.000 0.966 39 Q CA -0.628 55.216 55.803 0.067 0.000 0.763 39 Q CB 2.131 30.968 28.738 0.165 0.000 1.283 39 Q HN 0.878 nan 8.270 nan 0.000 0.445 40 A N 5.143 127.980 122.820 0.028 0.000 2.425 40 A HA 0.356 4.676 4.320 -0.000 0.000 0.242 40 A C -1.855 175.767 177.584 0.063 0.000 1.077 40 A CA -0.941 51.122 52.037 0.045 0.000 0.781 40 A CB -0.076 18.953 19.000 0.047 0.000 1.020 40 A HN 0.743 nan 8.150 nan 0.000 0.494 41 P HA -0.218 nan 4.420 nan 0.000 0.207 41 P C 0.448 177.790 177.300 0.071 0.000 1.115 41 P CA 1.916 65.064 63.100 0.080 0.000 0.956 41 P CB 0.103 31.858 31.700 0.092 0.000 0.774 42 E N -1.070 119.168 120.200 0.064 0.000 2.349 42 E HA 0.119 4.469 4.350 -0.000 0.000 0.201 42 E C 0.053 176.680 176.600 0.045 0.000 1.087 42 E CA 0.084 56.517 56.400 0.054 0.000 1.128 42 E CB -0.109 29.622 29.700 0.051 0.000 1.188 42 E HN 0.282 nan 8.360 nan 0.000 0.445 43 K N -0.559 119.869 120.400 0.046 0.000 2.400 43 K HA 0.545 4.865 4.320 -0.000 0.000 0.246 43 K C 0.200 176.823 176.600 0.037 0.000 0.995 43 K CA -0.976 55.334 56.287 0.039 0.000 0.840 43 K CB 1.898 34.422 32.500 0.040 0.000 1.293 43 K HN 0.075 nan 8.250 nan 0.000 0.445 44 G N 0.522 109.339 108.800 0.029 0.000 2.522 44 G HA2 0.382 4.342 3.960 -0.000 0.000 0.304 44 G HA3 0.382 4.342 3.960 -0.000 0.000 0.304 44 G C -0.092 174.825 174.900 0.029 0.000 1.210 44 G CA -0.847 44.267 45.100 0.022 0.000 0.960 44 G HN 0.403 nan 8.290 nan 0.000 0.497 45 L N -0.133 121.102 121.223 0.019 0.000 2.554 45 L HA 0.151 4.491 4.340 -0.000 0.000 0.293 45 L C 0.594 177.500 176.870 0.060 0.000 1.252 45 L CA 0.698 55.559 54.840 0.035 0.000 0.862 45 L CB 0.405 42.462 42.059 -0.003 0.000 1.113 45 L HN 0.710 nan 8.230 nan 0.000 0.510 46 E N 2.274 122.531 120.200 0.096 0.000 2.290 46 E HA 0.165 4.515 4.350 -0.000 0.000 0.274 46 E C -1.473 175.252 176.600 0.208 0.000 0.889 46 E CA -0.858 55.620 56.400 0.130 0.000 0.760 46 E CB 1.119 30.868 29.700 0.083 0.000 1.206 46 E HN 0.434 nan 8.360 nan 0.000 0.419 47 W N 5.357 126.711 121.300 0.090 0.000 2.190 47 W HA 0.301 4.961 4.660 -0.000 0.000 0.330 47 W C -0.443 176.194 176.519 0.196 0.000 1.299 47 W CA -0.016 57.423 57.345 0.156 0.000 1.215 47 W CB 1.256 30.791 29.460 0.126 0.000 1.147 47 W HN 0.439 nan 8.180 nan 0.000 0.563 48 V N 4.005 123.493 119.914 -0.711 0.000 2.840 48 V HA 0.513 4.633 4.120 -0.000 0.000 0.234 48 V C 0.532 176.016 176.094 -1.018 0.000 1.159 48 V CA 0.813 62.764 62.300 -0.581 0.000 1.194 48 V CB -0.277 31.540 31.823 -0.010 0.000 0.971 48 V HN 0.720 nan 8.190 nan 0.000 0.494 49 A N -1.086 121.133 122.820 -1.001 0.000 2.605 49 A HA 0.717 5.037 4.320 -0.000 0.000 0.294 49 A C -2.213 175.524 177.584 0.255 0.000 1.062 49 A CA -0.311 51.481 52.037 -0.407 0.000 0.682 49 A CB 1.359 20.390 19.000 0.051 0.000 1.278 49 A HN 0.252 nan 8.150 nan 0.000 0.410 50 Y N 1.194 121.719 120.300 0.376 0.000 2.462 50 Y HA 0.824 5.374 4.550 -0.000 0.000 0.346 50 Y C -0.634 175.276 175.900 0.016 0.000 0.976 50 Y CA -0.734 57.583 58.100 0.361 0.000 1.044 50 Y CB 1.471 40.357 38.460 0.710 0.000 1.230 50 Y HN 0.968 nan 8.280 nan 0.000 0.455 51 I N 1.673 121.655 120.570 -0.980 0.000 3.550 51 I HA 0.324 4.494 4.170 -0.000 0.000 0.307 51 I C 0.108 175.653 176.117 -0.954 0.000 1.178 51 I CA -0.414 60.440 61.300 -0.744 0.000 1.001 51 I CB 2.048 39.861 38.000 -0.313 0.000 1.360 51 I HN 0.716 nan 8.210 nan 0.000 0.477 52 S N -0.363 115.210 115.700 -0.212 0.000 2.486 52 S HA 0.139 4.609 4.470 -0.000 0.000 0.220 52 S C 1.367 175.876 174.600 -0.153 0.000 1.011 52 S CA 0.420 58.490 58.200 -0.217 0.000 0.921 52 S CB 0.156 63.246 63.200 -0.184 0.000 0.785 52 S HN 0.832 nan 8.310 nan 0.000 0.517 53 G N 0.550 109.280 108.800 -0.117 0.000 2.985 53 G HA2 0.304 4.264 3.960 -0.000 0.000 0.209 53 G HA3 0.304 4.264 3.960 -0.000 0.000 0.209 53 G C 0.511 175.369 174.900 -0.071 0.000 1.165 53 G CA 0.222 45.276 45.100 -0.077 0.000 0.776 53 G HN 0.526 nan 8.290 nan 0.000 0.541 54 S N -0.599 115.037 115.700 -0.106 0.000 3.358 54 S HA -0.270 4.200 4.470 -0.000 0.000 0.309 54 S C 1.919 176.475 174.600 -0.074 0.000 1.247 54 S CA 1.019 59.164 58.200 -0.091 0.000 0.961 54 S CB -1.805 61.373 63.200 -0.036 0.000 1.074 54 S HN 0.817 nan 8.310 nan 0.000 0.625 55 S N -1.010 114.645 115.700 -0.076 0.000 2.446 55 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 55 S C 0.734 175.292 174.600 -0.071 0.000 1.016 55 S CA 0.332 58.501 58.200 -0.052 0.000 0.943 55 S CB 0.186 63.366 63.200 -0.034 0.000 0.786 55 S HN 0.495 nan 8.310 nan 0.000 0.508 56 T N 2.255 116.734 114.554 -0.125 0.000 2.807 56 T HA 0.702 5.052 4.350 -0.000 0.000 0.279 56 T C -0.826 173.668 174.700 -0.343 0.000 0.993 56 T CA -0.398 61.576 62.100 -0.210 0.000 0.970 56 T CB 1.302 70.068 68.868 -0.169 0.000 0.950 56 T HN 0.167 nan 8.240 nan 0.000 0.441 57 I N 3.331 123.649 120.570 -0.420 0.000 2.548 57 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 57 I C -1.498 174.362 176.117 -0.428 0.000 1.103 57 I CA -0.915 60.134 61.300 -0.418 0.000 1.049 57 I CB 1.820 39.659 38.000 -0.268 0.000 1.232 57 I HN 0.536 nan 8.210 nan 0.000 0.429 58 Y N 5.289 125.596 120.300 0.012 0.000 2.468 58 Y HA 0.640 5.190 4.550 -0.000 0.000 0.342 58 Y C -0.808 175.076 175.900 -0.027 0.000 1.021 58 Y CA -1.186 57.026 58.100 0.188 0.000 1.079 58 Y CB 1.525 40.314 38.460 0.549 0.000 1.226 58 Y HN 0.271 nan 8.280 nan 0.000 0.460 59 Y N -0.034 120.577 120.300 0.519 0.000 2.492 59 Y HA 0.681 5.231 4.550 -0.000 0.000 0.346 59 Y C 0.090 176.132 175.900 0.237 0.000 0.997 59 Y CA -1.735 56.487 58.100 0.203 0.000 1.025 59 Y CB 1.609 40.148 38.460 0.131 0.000 1.263 59 Y HN 0.741 nan 8.280 nan 0.000 0.454 60 A N 1.550 124.482 122.820 0.186 0.000 2.425 60 A HA 0.140 4.459 4.320 -0.000 0.000 0.242 60 A C 0.837 178.522 177.584 0.169 0.000 1.077 60 A CA -0.132 52.051 52.037 0.244 0.000 0.781 60 A CB 0.182 19.219 19.000 0.062 0.000 1.020 60 A HN 0.875 nan 8.150 nan 0.000 0.494 61 D N 1.232 121.728 120.400 0.160 0.000 2.182 61 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 61 D C 1.881 178.200 176.300 0.031 0.000 0.986 61 D CA 2.156 56.215 54.000 0.098 0.000 0.847 61 D CB -0.441 40.411 40.800 0.087 0.000 0.942 61 D HN 0.644 nan 8.370 nan 0.000 0.467 62 T N 0.400 114.957 114.554 0.005 0.000 2.720 62 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 62 T C 1.980 176.579 174.700 -0.168 0.000 1.037 62 T CA 1.705 63.770 62.100 -0.058 0.000 1.144 62 T CB -0.124 68.709 68.868 -0.059 0.000 0.864 62 T HN 0.220 nan 8.240 nan 0.000 0.444 63 V N -1.221 118.525 119.914 -0.279 0.000 3.578 63 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 63 V C 0.551 176.481 176.094 -0.273 0.000 1.376 63 V CA -0.549 61.420 62.300 -0.552 0.000 1.083 63 V CB -0.588 30.491 31.823 -1.240 0.000 0.911 63 V HN 0.141 nan 8.190 nan 0.000 0.433 64 K N 1.736 122.068 120.400 -0.113 0.000 2.430 64 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 64 K C 1.312 177.846 176.600 -0.110 0.000 1.063 64 K CA 1.301 57.544 56.287 -0.073 0.000 1.071 64 K CB -0.158 32.381 32.500 0.065 0.000 0.899 64 K HN 0.784 nan 8.250 nan 0.000 0.473 65 G N 4.053 112.728 108.800 -0.208 0.000 2.194 65 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 65 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 65 G C 0.778 175.641 174.900 -0.063 0.000 0.987 65 G CA 0.366 45.397 45.100 -0.117 0.000 0.635 65 G HN 0.683 nan 8.290 nan 0.000 0.520 66 R N -1.349 119.151 120.500 -0.000 0.000 2.453 66 R HA 0.408 4.748 4.340 -0.000 0.000 0.233 66 R C -0.116 176.357 176.300 0.288 0.000 0.895 66 R CA 0.079 56.269 56.100 0.149 0.000 1.028 66 R CB 0.577 31.028 30.300 0.252 0.000 1.255 66 R HN 0.251 nan 8.270 nan 0.000 0.571 67 F N 0.385 120.200 119.950 -0.225 0.000 2.522 67 F HA 0.456 4.983 4.527 -0.000 0.000 0.324 67 F C 0.126 175.758 175.800 -0.279 0.000 1.077 67 F CA -1.112 56.770 58.000 -0.196 0.000 0.944 67 F CB 2.186 41.119 39.000 -0.112 0.000 1.175 67 F HN -0.351 nan 8.300 nan 0.000 0.468 68 T N 3.910 118.507 114.554 0.073 0.000 2.906 68 T HA 0.437 4.787 4.350 -0.000 0.000 0.302 68 T C -0.528 174.336 174.700 0.273 0.000 1.002 68 T CA -0.346 61.853 62.100 0.164 0.000 0.988 68 T CB 1.016 69.921 68.868 0.062 0.000 0.972 68 T HN 0.490 nan 8.240 nan 0.000 0.447 69 I N 3.748 124.598 120.570 0.465 0.000 2.472 69 I HA 0.607 4.777 4.170 -0.000 0.000 0.290 69 I C 0.027 176.289 176.117 0.241 0.000 1.016 69 I CA 0.345 61.831 61.300 0.311 0.000 1.348 69 I CB 0.621 38.777 38.000 0.261 0.000 1.417 69 I HN 0.780 nan 8.210 nan 0.000 0.521 70 S N 6.581 122.446 115.700 0.275 0.000 2.643 70 S HA 0.751 5.221 4.470 -0.000 0.000 0.270 70 S C -1.097 173.701 174.600 0.331 0.000 1.166 70 S CA -1.136 57.222 58.200 0.263 0.000 0.815 70 S CB 2.054 65.409 63.200 0.257 0.000 1.139 70 S HN 0.855 nan 8.310 nan 0.000 0.472 71 R N -0.293 120.391 120.500 0.308 0.000 2.663 71 R HA 0.628 4.968 4.340 -0.000 0.000 0.267 71 R C -2.437 174.059 176.300 0.325 0.000 1.038 71 R CA -0.709 55.572 56.100 0.301 0.000 0.886 71 R CB 1.420 31.846 30.300 0.211 0.000 1.249 71 R HN 0.590 nan 8.270 nan 0.000 0.463 72 D N 1.358 121.953 120.400 0.326 0.000 2.438 72 D HA 0.191 4.831 4.640 -0.000 0.000 0.257 72 D C -0.196 176.246 176.300 0.237 0.000 1.148 72 D CA -0.447 53.713 54.000 0.267 0.000 0.902 72 D CB 1.106 42.091 40.800 0.308 0.000 1.062 72 D HN 0.494 nan 8.370 nan 0.000 0.518 73 N N 2.473 121.329 118.700 0.259 0.000 2.094 73 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 73 N C -1.126 174.483 175.510 0.165 0.000 1.023 73 N CA 0.991 54.222 53.050 0.302 0.000 0.857 73 N CB -0.676 37.914 38.487 0.171 0.000 1.013 73 N HN 0.521 nan 8.380 nan 0.000 0.426 74 P HA 0.007 nan 4.420 nan 0.000 0.241 74 P C 0.631 177.922 177.300 -0.014 0.000 1.191 74 P CA 0.989 64.106 63.100 0.029 0.000 0.771 74 P CB 0.171 31.888 31.700 0.028 0.000 0.929 75 K N 0.082 120.465 120.400 -0.027 0.000 2.413 75 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 75 K C 0.115 176.579 176.600 -0.226 0.000 1.041 75 K CA -0.193 56.051 56.287 -0.071 0.000 1.082 75 K CB -0.227 32.281 32.500 0.014 0.000 0.871 75 K HN -0.294 nan 8.250 nan 0.000 0.535 76 N N 1.376 119.851 118.700 -0.375 0.000 2.701 76 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 76 N C -1.429 173.359 175.510 -1.203 0.000 1.046 76 N CA 1.492 53.968 53.050 -0.957 0.000 0.733 76 N CB -0.987 37.103 38.487 -0.663 0.000 0.973 76 N HN 0.247 nan 8.380 nan 0.000 0.541 77 T N -0.331 113.716 114.554 -0.844 0.000 2.908 77 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 77 T C -0.282 174.148 174.700 -0.450 0.000 1.034 77 T CA -0.677 61.021 62.100 -0.670 0.000 1.010 77 T CB 2.434 70.946 68.868 -0.592 0.000 1.068 77 T HN 0.128 nan 8.240 nan 0.000 0.481 78 L N 1.933 122.897 121.223 -0.432 0.000 2.354 78 L HA 0.849 5.189 4.340 -0.000 0.000 0.269 78 L C -1.872 174.798 176.870 -0.334 0.000 1.005 78 L CA -0.578 54.203 54.840 -0.099 0.000 0.819 78 L CB 1.192 43.329 42.059 0.129 0.000 1.311 78 L HN 0.598 nan 8.230 nan 0.000 0.423 79 F N 4.113 124.298 119.950 0.391 0.000 2.620 79 F HA 0.677 5.204 4.527 -0.000 0.000 0.320 79 F C -0.837 175.046 175.800 0.139 0.000 1.069 79 F CA -0.839 57.309 58.000 0.247 0.000 0.953 79 F CB 1.915 40.975 39.000 0.101 0.000 1.322 79 F HN 0.238 nan 8.300 nan 0.000 0.479 80 L N 2.968 124.196 121.223 0.008 0.000 2.555 80 L HA 0.394 4.734 4.340 -0.000 0.000 0.264 80 L C -1.367 175.305 176.870 -0.330 0.000 0.972 80 L CA -0.395 54.227 54.840 -0.362 0.000 0.876 80 L CB 1.394 42.721 42.059 -1.221 0.000 1.216 80 L HN 0.774 nan 8.230 nan 0.000 0.415 81 Q N 4.295 123.968 119.800 -0.211 0.000 2.259 81 Q HA 0.759 5.099 4.340 -0.000 0.000 0.246 81 Q C -1.713 174.021 176.000 -0.444 0.000 0.920 81 Q CA 0.016 55.660 55.803 -0.264 0.000 0.895 81 Q CB 1.504 30.150 28.738 -0.154 0.000 1.220 81 Q HN 0.681 nan 8.270 nan 0.000 0.439 82 L N 4.099 125.333 121.223 0.019 0.000 2.830 82 L HA 0.364 4.704 4.340 -0.000 0.000 0.259 82 L C -0.676 176.237 176.870 0.071 0.000 0.943 82 L CA -0.634 54.235 54.840 0.049 0.000 0.997 82 L CB 1.269 43.319 42.059 -0.014 0.000 1.427 82 L HN 0.766 nan 8.230 nan 0.000 0.456 83 R N 0.365 120.928 120.500 0.106 0.000 2.608 83 R HA 0.503 4.843 4.340 -0.000 0.000 0.255 83 R C 0.915 177.276 176.300 0.102 0.000 1.086 83 R CA -0.142 56.011 56.100 0.088 0.000 1.125 83 R CB 0.986 31.335 30.300 0.081 0.000 1.193 83 R HN 0.566 nan 8.270 nan 0.000 0.553 84 S N 0.177 115.929 115.700 0.088 0.000 2.399 84 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 84 S C 1.239 175.905 174.600 0.111 0.000 1.022 84 S CA 1.246 59.504 58.200 0.097 0.000 0.983 84 S CB -0.312 62.936 63.200 0.080 0.000 0.803 84 S HN 0.696 nan 8.310 nan 0.000 0.480 85 E N 1.741 122.001 120.200 0.100 0.000 2.396 85 E HA -0.076 4.274 4.350 -0.000 0.000 0.200 85 E C 0.922 177.602 176.600 0.133 0.000 1.023 85 E CA 1.130 57.588 56.400 0.097 0.000 0.857 85 E CB -0.362 29.382 29.700 0.073 0.000 0.775 85 E HN 0.595 nan 8.360 nan 0.000 0.525 86 D N -0.516 119.995 120.400 0.186 0.000 2.349 86 D HA -0.013 4.627 4.640 -0.000 0.000 0.215 86 D C -0.146 176.353 176.300 0.332 0.000 1.016 86 D CA 0.397 54.582 54.000 0.308 0.000 0.870 86 D CB -0.005 41.024 40.800 0.381 0.000 0.917 86 D HN -0.022 nan 8.370 nan 0.000 0.524 87 T N 1.401 116.087 114.554 0.220 0.000 2.784 87 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 87 T C 0.201 175.007 174.700 0.177 0.000 0.942 87 T CA 0.036 62.258 62.100 0.203 0.000 1.161 87 T CB 0.521 69.483 68.868 0.156 0.000 0.885 87 T HN 0.159 nan 8.240 nan 0.000 0.534 88 A N 3.856 126.799 122.820 0.206 0.000 2.490 88 A HA 0.671 4.991 4.320 -0.000 0.000 0.292 88 A C -1.241 176.374 177.584 0.052 0.000 1.047 88 A CA -1.019 51.052 52.037 0.056 0.000 0.632 88 A CB 0.922 19.852 19.000 -0.118 0.000 1.323 88 A HN 0.678 nan 8.150 nan 0.000 0.448 89 M N 0.923 120.500 119.600 -0.037 0.000 2.144 89 M HA 0.636 5.116 4.480 -0.000 0.000 0.356 89 M C -1.820 174.336 176.300 -0.239 0.000 1.217 89 M CA 0.153 55.404 55.300 -0.082 0.000 1.087 89 M CB 0.220 32.767 32.600 -0.088 0.000 1.609 89 M HN 0.497 nan 8.290 nan 0.000 0.467 90 Y N 4.926 125.149 120.300 -0.127 0.000 2.328 90 Y HA 0.469 5.018 4.550 -0.000 0.000 0.337 90 Y C -1.315 174.624 175.900 0.065 0.000 1.008 90 Y CA -0.120 58.045 58.100 0.108 0.000 1.129 90 Y CB 0.781 39.352 38.460 0.185 0.000 1.185 90 Y HN 0.525 nan 8.280 nan 0.000 0.476 91 Y N 1.921 122.511 120.300 0.485 0.000 2.376 91 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 91 Y C 0.127 176.046 175.900 0.031 0.000 0.965 91 Y CA -1.550 56.707 58.100 0.262 0.000 1.078 91 Y CB 1.123 39.684 38.460 0.167 0.000 1.193 91 Y HN 0.702 nan 8.280 nan 0.000 0.452 92 c N 0.801 119.251 118.600 -0.251 0.000 2.382 92 c HA 1.005 5.575 4.570 -0.000 0.000 0.363 92 c C 0.177 174.149 174.090 -0.196 0.000 1.213 92 c CA -0.645 55.238 56.329 -0.744 0.000 2.363 92 c CB 0.282 42.133 42.510 -1.100 0.000 2.397 92 c HN 1.039 nan 8.230 nan 0.000 0.573 93 A N 1.905 124.631 122.820 -0.157 0.000 2.549 93 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 93 A C -0.475 177.050 177.584 -0.099 0.000 1.061 93 A CA -0.720 51.288 52.037 -0.048 0.000 0.690 93 A CB 0.965 19.988 19.000 0.038 0.000 1.287 93 A HN 1.058 nan 8.150 nan 0.000 0.402 94 R N 0.571 120.985 120.500 -0.142 0.000 2.679 94 R HA 0.348 4.687 4.340 -0.000 0.000 0.269 94 R C 1.575 177.797 176.300 -0.130 0.000 1.076 94 R CA 0.890 56.870 56.100 -0.200 0.000 1.160 94 R CB 0.572 30.587 30.300 -0.475 0.000 1.054 94 R HN 0.958 nan 8.270 nan 0.000 0.507 95 G N 1.359 110.147 108.800 -0.020 0.000 2.475 95 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 95 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 95 G C 0.622 175.612 174.900 0.150 0.000 1.125 95 G CA 1.181 46.351 45.100 0.116 0.000 0.755 95 G HN 0.860 nan 8.290 nan 0.000 0.565 96 D N -1.740 118.714 120.400 0.091 0.000 2.368 96 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 96 D C 0.156 176.569 176.300 0.189 0.000 1.112 96 D CA -1.056 53.034 54.000 0.150 0.000 0.834 96 D CB -0.621 40.285 40.800 0.176 0.000 0.953 96 D HN 0.368 nan 8.370 nan 0.000 0.505 97 Y N -0.684 119.683 120.300 0.111 0.000 3.491 97 Y HA -0.300 4.250 4.550 -0.000 0.000 0.215 97 Y C -0.155 175.752 175.900 0.011 0.000 1.219 97 Y CA -0.092 58.036 58.100 0.047 0.000 1.485 97 Y CB -3.004 35.456 38.460 -0.000 0.000 1.450 97 Y HN 0.235 nan 8.280 nan 0.000 0.603 98 Y N 1.277 121.557 120.300 -0.033 0.000 2.717 98 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 98 Y C 1.323 177.181 175.900 -0.069 0.000 1.217 98 Y CA 0.060 58.109 58.100 -0.085 0.000 1.506 98 Y CB 0.486 38.812 38.460 -0.222 0.000 1.268 98 Y HN 0.290 nan 8.280 nan 0.000 0.561 99 G N 3.232 111.784 108.800 -0.414 0.000 2.554 99 G HA2 0.427 4.387 3.960 -0.000 0.000 0.238 99 G HA3 0.427 4.387 3.960 -0.000 0.000 0.238 99 G C 0.103 174.980 174.900 -0.038 0.000 1.259 99 G CA 0.130 45.099 45.100 -0.219 0.000 0.843 99 G HN 1.105 nan 8.290 nan 0.000 0.582 100 G N -0.660 108.116 108.800 -0.040 0.000 2.933 100 G HA2 0.774 4.734 3.960 -0.000 0.000 0.203 100 G HA3 0.774 4.734 3.960 -0.000 0.000 0.203 100 G C -0.549 174.215 174.900 -0.228 0.000 1.170 100 G CA 0.189 45.236 45.100 -0.088 0.000 0.880 100 G HN 1.262 nan 8.290 nan 0.000 0.573 101 A N -1.415 121.149 122.820 -0.427 0.000 2.269 101 A HA 0.603 4.923 4.320 -0.000 0.000 0.319 101 A C 0.700 177.972 177.584 -0.519 0.000 1.110 101 A CA -0.474 51.061 52.037 -0.836 0.000 0.847 101 A CB 0.521 18.276 19.000 -2.075 0.000 1.161 101 A HN 0.624 nan 8.150 nan 0.000 0.497 102 Y N -0.197 119.766 120.300 -0.561 0.000 2.256 102 Y HA -0.220 4.330 4.550 -0.000 0.000 0.288 102 Y C 2.036 177.907 175.900 -0.048 0.000 1.155 102 Y CA 1.856 59.833 58.100 -0.205 0.000 1.203 102 Y CB -0.472 37.943 38.460 -0.076 0.000 0.980 102 Y HN 0.924 nan 8.280 nan 0.000 0.530 103 W N -0.675 120.717 121.300 0.154 0.000 2.476 103 W HA 0.431 5.091 4.660 -0.000 0.000 0.281 103 W C 1.077 177.629 176.519 0.056 0.000 1.230 103 W CA 1.010 58.394 57.345 0.065 0.000 1.287 103 W CB -0.716 28.773 29.460 0.048 0.000 1.108 103 W HN 0.099 nan 8.180 nan 0.000 0.567 104 G N -0.142 108.732 108.800 0.125 0.000 2.403 104 G HA2 0.273 4.233 3.960 -0.000 0.000 0.223 104 G HA3 0.273 4.233 3.960 -0.000 0.000 0.223 104 G C -1.778 173.199 174.900 0.128 0.000 1.287 104 G CA -0.777 44.426 45.100 0.172 0.000 0.982 104 G HN 0.149 nan 8.290 nan 0.000 0.471 105 Q N -0.430 119.508 119.800 0.230 0.000 2.347 105 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 105 Q C 0.227 176.420 176.000 0.321 0.000 1.064 105 Q CA 1.258 57.227 55.803 0.277 0.000 0.800 105 Q CB 1.667 30.579 28.738 0.290 0.000 1.304 105 Q HN 2.539 nan 8.270 nan 0.000 0.438 106 G N 1.003 109.927 108.800 0.208 0.000 2.627 106 G HA2 0.029 3.989 3.960 -0.000 0.000 0.214 106 G HA3 0.029 3.989 3.960 -0.000 0.000 0.214 106 G C -0.920 173.966 174.900 -0.024 0.000 1.331 106 G CA -0.343 44.605 45.100 -0.254 0.000 0.891 106 G HN 0.966 nan 8.290 nan 0.000 0.539 107 T N -0.764 113.740 114.554 -0.083 0.000 3.705 107 T HA 0.486 4.836 4.350 -0.000 0.000 0.342 107 T C -0.909 173.828 174.700 0.062 0.000 1.043 107 T CA 0.150 62.277 62.100 0.045 0.000 1.071 107 T CB 0.835 69.772 68.868 0.115 0.000 1.124 107 T HN 1.791 nan 8.240 nan 0.000 0.467 108 L N 6.713 127.954 121.223 0.030 0.000 2.349 108 L HA 0.836 5.176 4.340 -0.000 0.000 0.275 108 L C -0.445 176.458 176.870 0.056 0.000 1.115 108 L CA -0.005 54.868 54.840 0.055 0.000 0.820 108 L CB 1.130 43.193 42.059 0.006 0.000 1.135 108 L HN 0.524 nan 8.230 nan 0.000 0.445 109 V N 3.520 123.504 119.914 0.117 0.000 2.623 109 V HA 0.688 4.808 4.120 -0.000 0.000 0.304 109 V C -0.518 175.635 176.094 0.098 0.000 1.054 109 V CA -0.022 62.312 62.300 0.057 0.000 0.882 109 V CB 1.991 33.792 31.823 -0.036 0.000 1.002 109 V HN 0.892 nan 8.190 nan 0.000 0.424 110 T N 5.614 120.205 114.554 0.062 0.000 2.824 110 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 110 T C -0.441 174.330 174.700 0.118 0.000 0.995 110 T CA -0.386 61.774 62.100 0.100 0.000 1.009 110 T CB 1.575 70.478 68.868 0.058 0.000 0.955 110 T HN 0.724 nan 8.240 nan 0.000 0.452 111 V N 3.057 123.055 119.914 0.140 0.000 2.293 111 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 111 V C 0.175 176.358 176.094 0.149 0.000 1.021 111 V CA -0.057 62.313 62.300 0.117 0.000 0.815 111 V CB 0.637 32.519 31.823 0.098 0.000 1.025 111 V HN 0.992 nan 8.190 nan 0.000 0.448 112 S N 3.063 118.865 115.700 0.170 0.000 3.127 112 S HA 0.845 5.315 4.470 -0.000 0.000 0.314 112 S C -0.188 174.469 174.600 0.094 0.000 1.238 112 S CA 0.353 58.651 58.200 0.164 0.000 1.074 112 S CB 1.069 64.467 63.200 0.330 0.000 1.417 112 S HN 0.900 nan 8.310 nan 0.000 0.597 116 T N 2.323 117.018 114.554 0.235 0.000 2.926 116 T HA 0.457 4.807 4.350 -0.000 0.000 0.307 116 T C -0.399 174.462 174.700 0.267 0.000 1.059 116 T CA 0.415 62.715 62.100 0.332 0.000 1.122 116 T CB 0.434 69.414 68.868 0.187 0.000 0.972 116 T HN 0.562 nan 8.240 nan 0.000 0.545 117 T N 1.598 116.368 114.554 0.359 0.000 3.041 117 T HA 0.577 4.927 4.350 -0.000 0.000 0.321 117 T C -0.544 174.347 174.700 0.318 0.000 1.184 117 T CA -0.719 61.539 62.100 0.264 0.000 1.050 117 T CB 1.460 70.460 68.868 0.220 0.000 1.159 117 T HN 0.772 nan 8.240 nan 0.000 0.469 118 A N 4.674 127.626 122.820 0.219 0.000 2.354 118 A HA 0.780 5.100 4.320 -0.000 0.000 0.269 118 A C -2.131 175.522 177.584 0.116 0.000 1.109 118 A CA -1.322 50.837 52.037 0.203 0.000 0.800 118 A CB -0.065 19.008 19.000 0.121 0.000 1.045 118 A HN 0.544 nan 8.150 nan 0.000 0.489 119 P HA 0.293 nan 4.420 nan 0.000 0.277 119 P C -0.608 176.653 177.300 -0.066 0.000 1.271 119 P CA -0.333 62.778 63.100 0.019 0.000 0.795 119 P CB 0.953 32.589 31.700 -0.107 0.000 1.101 120 S N -0.342 115.267 115.700 -0.152 0.000 2.659 120 S HA 0.332 4.802 4.470 -0.000 0.000 0.312 120 S C -0.276 173.964 174.600 -0.601 0.000 1.114 120 S CA -0.626 57.344 58.200 -0.384 0.000 1.063 120 S CB 0.787 63.729 63.200 -0.429 0.000 0.996 120 S HN 0.174 nan 8.310 nan 0.000 0.478 121 V N 4.733 124.358 119.914 -0.481 0.000 2.406 121 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 121 V C -1.092 174.776 176.094 -0.376 0.000 1.043 121 V CA -0.317 61.772 62.300 -0.352 0.000 0.915 121 V CB -0.059 31.645 31.823 -0.199 0.000 0.988 121 V HN 0.747 nan 8.190 nan 0.000 0.466 122 Y N 6.050 126.365 120.300 0.025 0.000 2.446 122 Y HA 0.567 5.117 4.550 -0.000 0.000 0.345 122 Y C -2.275 173.655 175.900 0.050 0.000 0.984 122 Y CA -3.198 54.925 58.100 0.038 0.000 1.058 122 Y CB 2.124 40.610 38.460 0.044 0.000 1.220 122 Y HN 0.416 nan 8.280 nan 0.000 0.455 123 P HA 0.318 nan 4.420 nan 0.000 0.292 123 P C -1.074 176.322 177.300 0.160 0.000 1.287 123 P CA -0.272 62.936 63.100 0.180 0.000 0.800 123 P CB 1.443 33.241 31.700 0.164 0.000 0.945 124 L N 2.949 124.260 121.223 0.147 0.000 2.264 124 L HA 0.603 4.943 4.340 -0.000 0.000 0.287 124 L C 0.708 177.601 176.870 0.037 0.000 1.039 124 L CA -0.630 54.266 54.840 0.093 0.000 0.829 124 L CB 1.108 43.223 42.059 0.094 0.000 1.211 124 L HN 0.377 nan 8.230 nan 0.000 0.427 125 A N 5.207 128.057 122.820 0.050 0.000 2.281 125 A HA 0.795 5.115 4.320 -0.000 0.000 0.329 125 A C -2.153 175.448 177.584 0.029 0.000 1.122 125 A CA -1.513 50.540 52.037 0.026 0.000 0.850 125 A CB 1.141 20.262 19.000 0.201 0.000 1.207 125 A HN 0.423 nan 8.150 nan 0.000 0.495 126 P HA -0.008 nan 4.420 nan 0.000 0.197 126 P C 1.264 178.613 177.300 0.083 0.000 1.076 126 P CA 1.978 65.110 63.100 0.053 0.000 0.876 126 P CB 0.135 31.886 31.700 0.084 0.000 0.705 127 V N -2.734 117.250 119.914 0.117 0.000 0.449 127 V HA -0.366 3.754 4.120 -0.000 0.000 0.092 127 V C 1.613 177.743 176.094 0.060 0.000 2.531 127 V CA 2.545 64.896 62.300 0.086 0.000 3.708 127 V CB -1.922 29.942 31.823 0.068 0.000 0.981 127 V HN 0.500 nan 8.190 nan 0.000 1.031 128 C N -1.688 117.641 119.300 0.048 0.000 2.638 128 C HA 0.650 5.110 4.460 -0.000 0.000 0.470 128 C C 2.146 177.152 174.990 0.026 0.000 1.382 128 C CA 0.608 59.645 59.018 0.031 0.000 2.604 128 C CB -0.415 27.337 27.740 0.020 0.000 2.937 128 C HN 2.115 nan 8.230 nan 0.000 0.556 129 G N 3.912 112.724 108.800 0.019 0.000 2.042 129 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.249 129 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.249 129 G C -0.032 174.863 174.900 -0.008 0.000 0.736 129 G CA 1.266 46.364 45.100 -0.003 0.000 0.950 129 G HN 0.779 nan 8.290 nan 0.000 0.402 134 T N -0.789 113.764 114.554 -0.001 0.000 3.523 134 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 134 T C 0.626 175.328 174.700 0.005 0.000 0.849 134 T CA 0.777 62.877 62.100 0.001 0.000 0.961 134 T CB 0.015 68.883 68.868 -0.001 0.000 1.179 134 T HN 1.418 nan 8.240 nan 0.000 0.598 135 G N 0.853 109.657 108.800 0.007 0.000 2.600 135 G HA2 0.259 4.219 3.960 -0.000 0.000 0.072 135 G HA3 0.259 4.219 3.960 -0.000 0.000 0.072 135 G C -0.252 174.656 174.900 0.014 0.000 1.051 135 G CA 0.450 45.556 45.100 0.010 0.000 1.230 135 G HN 0.084 nan 8.290 nan 0.000 0.547 136 S N 1.146 116.855 115.700 0.014 0.000 2.754 136 S HA 0.371 4.841 4.470 -0.000 0.000 0.223 136 S C 0.454 175.067 174.600 0.021 0.000 0.951 136 S CA 0.653 58.864 58.200 0.019 0.000 0.954 136 S CB -0.377 62.833 63.200 0.016 0.000 0.780 136 S HN 0.938 nan 8.310 nan 0.000 0.509 137 S N 0.752 116.461 115.700 0.015 0.000 2.473 137 S HA 0.647 5.117 4.470 -0.000 0.000 0.307 137 S C -0.586 174.018 174.600 0.006 0.000 1.094 137 S CA -0.807 57.399 58.200 0.009 0.000 1.070 137 S CB 1.860 65.058 63.200 -0.003 0.000 1.019 137 S HN 0.077 nan 8.310 nan 0.000 0.480 138 V N 3.170 123.087 119.914 0.005 0.000 2.483 138 V HA 0.788 4.908 4.120 -0.000 0.000 0.295 138 V C -0.062 175.973 176.094 -0.099 0.000 1.035 138 V CA -0.147 62.145 62.300 -0.014 0.000 0.896 138 V CB 1.529 33.387 31.823 0.059 0.000 0.986 138 V HN 1.177 nan 8.190 nan 0.000 0.447 139 T N 5.471 119.952 114.554 -0.121 0.000 2.859 139 T HA 0.795 5.145 4.350 -0.000 0.000 0.281 139 T C -0.858 173.687 174.700 -0.257 0.000 1.005 139 T CA -0.690 61.306 62.100 -0.174 0.000 1.025 139 T CB 1.511 70.322 68.868 -0.094 0.000 0.977 139 T HN 0.468 nan 8.240 nan 0.000 0.458 140 L N 1.536 122.547 121.223 -0.352 0.000 2.279 140 L HA 0.962 5.302 4.340 -0.000 0.000 0.262 140 L C 0.676 177.421 176.870 -0.208 0.000 1.019 140 L CA -0.499 54.118 54.840 -0.372 0.000 0.823 140 L CB 1.890 43.592 42.059 -0.595 0.000 1.358 140 L HN 1.133 nan 8.230 nan 0.000 0.432 141 G N -1.456 107.338 108.800 -0.010 0.000 2.798 141 G HA2 0.641 4.600 3.960 -0.000 0.000 0.286 141 G HA3 0.641 4.600 3.960 -0.000 0.000 0.286 141 G C -2.000 173.148 174.900 0.412 0.000 1.389 141 G CA -0.539 44.685 45.100 0.206 0.000 0.894 141 G HN 0.685 nan 8.290 nan 0.000 0.488 142 c N -0.095 118.750 118.600 0.408 0.000 2.811 142 c HA 0.708 5.277 4.570 -0.000 0.000 0.352 142 c C -1.532 172.677 174.090 0.198 0.000 1.098 142 c CA -0.673 55.807 56.329 0.250 0.000 1.295 142 c CB 0.572 43.108 42.510 0.044 0.000 1.758 142 c HN 0.835 nan 8.230 nan 0.000 0.488 143 L N 6.347 127.671 121.223 0.170 0.000 2.325 143 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 143 L C -0.819 176.116 176.870 0.109 0.000 1.004 143 L CA -0.067 54.879 54.840 0.177 0.000 0.823 143 L CB 1.769 43.971 42.059 0.239 0.000 1.236 143 L HN 0.519 nan 8.230 nan 0.000 0.415 144 V N 5.944 125.917 119.914 0.098 0.000 2.294 144 V HA 0.471 4.591 4.120 -0.000 0.000 0.272 144 V C -0.115 176.085 176.094 0.177 0.000 1.027 144 V CA -0.593 61.740 62.300 0.055 0.000 0.823 144 V CB 0.773 32.612 31.823 0.027 0.000 1.030 144 V HN 0.826 nan 8.190 nan 0.000 0.457 145 K N 2.481 122.951 120.400 0.117 0.000 2.340 145 K HA 0.838 5.158 4.320 -0.000 0.000 0.244 145 K C 0.425 177.105 176.600 0.133 0.000 0.973 145 K CA -0.385 55.993 56.287 0.153 0.000 0.828 145 K CB 2.083 34.681 32.500 0.164 0.000 1.226 145 K HN 0.856 nan 8.250 nan 0.000 0.437 146 G N 1.452 110.300 108.800 0.080 0.000 2.351 146 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.297 146 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.297 146 G C -0.803 174.175 174.900 0.130 0.000 1.054 146 G CA 0.852 45.990 45.100 0.064 0.000 1.123 146 G HN 0.768 nan 8.290 nan 0.000 0.512 147 Y N -2.005 118.336 120.300 0.069 0.000 2.602 147 Y HA 0.894 5.444 4.550 -0.000 0.000 0.342 147 Y C -0.675 175.383 175.900 0.264 0.000 1.029 147 Y CA -3.249 54.870 58.100 0.033 0.000 1.080 147 Y CB 1.568 39.850 38.460 -0.296 0.000 1.284 147 Y HN 0.539 nan 8.280 nan 0.000 0.485 148 F N 2.958 123.132 119.950 0.373 0.000 2.654 148 F HA 0.632 5.158 4.527 -0.000 0.000 0.314 148 F C -3.087 173.006 175.800 0.488 0.000 1.116 148 F CA -1.874 56.375 58.000 0.415 0.000 1.017 148 F CB 2.390 41.522 39.000 0.220 0.000 1.285 148 F HN 0.466 nan 8.300 nan 0.000 0.448 149 P HA 0.268 nan 4.420 nan 0.000 0.314 149 P C -1.019 176.196 177.300 -0.140 0.000 1.306 149 P CA -0.299 62.255 63.100 -0.911 0.000 0.782 149 P CB 1.402 32.535 31.700 -0.945 0.000 1.337 150 E N 0.211 120.186 120.200 -0.375 0.000 2.374 150 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 150 E C -1.779 174.743 176.600 -0.131 0.000 1.101 150 E CA -1.127 55.108 56.400 -0.275 0.000 0.907 150 E CB 0.129 29.526 29.700 -0.506 0.000 1.014 150 E HN 0.415 nan 8.360 nan 0.000 0.427 151 P HA 0.357 nan 4.420 nan 0.000 0.288 151 P C -0.947 176.286 177.300 -0.112 0.000 1.297 151 P CA -0.590 62.446 63.100 -0.106 0.000 0.864 151 P CB 1.465 33.109 31.700 -0.092 0.000 1.237 152 V N 0.038 119.815 119.914 -0.229 0.000 2.656 152 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 152 V C -0.025 175.953 176.094 -0.194 0.000 1.051 152 V CA -0.294 61.815 62.300 -0.318 0.000 0.893 152 V CB 2.152 33.555 31.823 -0.699 0.000 0.999 152 V HN 0.584 nan 8.190 nan 0.000 0.426 153 T N 6.107 120.563 114.554 -0.163 0.000 2.795 153 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 153 T C -0.456 174.154 174.700 -0.149 0.000 0.980 153 T CA -0.078 61.949 62.100 -0.123 0.000 1.012 153 T CB 1.156 69.965 68.868 -0.099 0.000 0.936 153 T HN 0.494 nan 8.240 nan 0.000 0.457 163 S N -0.093 115.622 115.700 0.026 0.000 3.462 163 S HA -0.189 4.281 4.470 -0.000 0.000 0.370 163 S C 1.377 175.979 174.600 0.004 0.000 1.028 163 S CA 1.839 60.040 58.200 0.001 0.000 1.119 163 S CB -1.250 61.953 63.200 0.005 0.000 0.906 163 S HN 1.083 nan 8.310 nan 0.000 0.471 164 G N -1.001 107.811 108.800 0.020 0.000 2.241 164 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 164 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 164 G C 0.944 175.856 174.900 0.020 0.000 0.998 164 G CA 0.674 45.779 45.100 0.008 0.000 0.621 164 G HN 0.801 nan 8.290 nan 0.000 0.519 165 S N -0.495 115.226 115.700 0.036 0.000 2.368 165 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 165 S C 0.977 175.601 174.600 0.040 0.000 1.030 165 S CA 1.201 59.422 58.200 0.034 0.000 0.999 165 S CB -0.023 63.202 63.200 0.042 0.000 0.844 165 S HN 0.661 nan 8.310 nan 0.000 0.459 166 L N 2.712 123.980 121.223 0.075 0.000 2.312 166 L HA 0.340 4.680 4.340 -0.000 0.000 0.287 166 L C 0.726 177.631 176.870 0.058 0.000 1.091 166 L CA -0.063 54.814 54.840 0.062 0.000 0.846 166 L CB 0.310 42.428 42.059 0.097 0.000 1.219 166 L HN 0.154 nan 8.230 nan 0.000 0.439 167 S N 0.743 116.445 115.700 0.004 0.000 2.619 167 S HA 0.202 4.672 4.470 -0.000 0.000 0.238 167 S C 0.819 175.382 174.600 -0.062 0.000 1.068 167 S CA -0.071 58.121 58.200 -0.014 0.000 0.926 167 S CB 0.011 63.200 63.200 -0.018 0.000 0.864 167 S HN 0.523 nan 8.310 nan 0.000 0.493 168 S N 1.136 116.793 115.700 -0.072 0.000 2.537 168 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 168 S C 0.647 175.160 174.600 -0.144 0.000 1.272 168 S CA 0.584 58.726 58.200 -0.097 0.000 1.050 168 S CB 0.132 63.291 63.200 -0.068 0.000 0.961 168 S HN 1.442 nan 8.310 nan 0.000 0.496 172 H N 3.772 122.731 119.070 -0.186 0.000 2.658 172 H HA 0.526 5.081 4.556 -0.000 0.000 0.337 172 H C -0.868 174.197 175.328 -0.439 0.000 1.009 172 H CA -0.412 55.407 56.048 -0.382 0.000 1.231 172 H CB 2.256 31.643 29.762 -0.625 0.000 1.508 172 H HN 0.643 nan 8.280 nan 0.000 0.517 173 T N 5.034 119.442 114.554 -0.243 0.000 2.821 173 T HA 0.248 4.597 4.350 -0.000 0.000 0.307 173 T C 0.164 174.762 174.700 -0.171 0.000 1.034 173 T CA -0.609 61.429 62.100 -0.102 0.000 0.953 173 T CB -0.294 68.582 68.868 0.014 0.000 0.968 173 T HN 0.205 nan 8.240 nan 0.000 0.462 174 F N 4.929 124.956 119.950 0.128 0.000 2.484 174 F HA 0.294 4.821 4.527 -0.000 0.000 0.360 174 F C -1.341 174.516 175.800 0.094 0.000 1.101 174 F CA -2.387 55.673 58.000 0.100 0.000 1.251 174 F CB -0.084 38.966 39.000 0.083 0.000 1.132 174 F HN 0.313 nan 8.300 nan 0.000 0.570 175 P HA 0.013 nan 4.420 nan 0.000 0.265 175 P C -0.571 176.838 177.300 0.180 0.000 1.187 175 P CA -0.212 62.984 63.100 0.160 0.000 0.766 175 P CB 0.424 32.206 31.700 0.135 0.000 0.820 176 A N 2.997 125.911 122.820 0.156 0.000 2.483 176 A HA 0.299 4.619 4.320 -0.000 0.000 0.238 176 A C 0.013 177.735 177.584 0.230 0.000 1.070 176 A CA -0.067 52.085 52.037 0.192 0.000 0.770 176 A CB -0.035 19.032 19.000 0.112 0.000 1.008 176 A HN 0.385 nan 8.150 nan 0.000 0.497 177 V N 3.480 123.524 119.914 0.216 0.000 2.444 177 V HA 0.282 4.402 4.120 -0.000 0.000 0.294 177 V C -0.357 175.774 176.094 0.063 0.000 1.022 177 V CA -0.450 61.939 62.300 0.148 0.000 0.850 177 V CB 1.346 33.217 31.823 0.081 0.000 0.992 177 V HN 0.812 nan 8.190 nan 0.000 0.426 178 L N 5.022 126.216 121.223 -0.048 0.000 2.325 178 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 178 L C -0.012 176.742 176.870 -0.194 0.000 1.089 178 L CA 0.792 55.411 54.840 -0.369 0.000 0.836 178 L CB 0.721 42.462 42.059 -0.531 0.000 1.184 178 L HN 0.796 nan 8.230 nan 0.000 0.444 179 Q N 3.977 123.669 119.800 -0.180 0.000 2.330 179 Q HA 0.626 4.966 4.340 -0.000 0.000 0.269 179 Q C -0.621 175.306 176.000 -0.121 0.000 1.022 179 Q CA -0.380 55.358 55.803 -0.109 0.000 0.796 179 Q CB 1.235 29.932 28.738 -0.068 0.000 1.271 179 Q HN 0.968 nan 8.270 nan 0.000 0.450 184 L N 0.260 121.364 121.223 -0.199 0.000 2.393 184 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 184 L C -1.002 175.651 176.870 -0.361 0.000 1.002 184 L CA -0.847 53.900 54.840 -0.156 0.000 0.818 184 L CB 1.997 44.012 42.059 -0.073 0.000 1.369 184 L HN -0.162 nan 8.230 nan 0.000 0.412 185 Y N -0.377 119.674 120.300 -0.415 0.000 2.457 185 Y HA 0.695 5.244 4.550 -0.000 0.000 0.333 185 Y C 0.076 175.570 175.900 -0.678 0.000 1.119 185 Y CA -0.579 57.117 58.100 -0.674 0.000 1.143 185 Y CB 2.348 40.063 38.460 -1.240 0.000 1.230 185 Y HN 0.378 nan 8.280 nan 0.000 0.469 186 T N 3.947 118.434 114.554 -0.113 0.000 2.893 186 T HA 0.665 5.015 4.350 -0.000 0.000 0.293 186 T C -1.459 173.349 174.700 0.180 0.000 1.027 186 T CA -0.693 61.445 62.100 0.064 0.000 0.988 186 T CB 1.561 70.467 68.868 0.063 0.000 1.043 186 T HN 0.588 nan 8.240 nan 0.000 0.461 187 L N 1.742 123.128 121.223 0.271 0.000 2.409 187 L HA 0.912 5.252 4.340 -0.000 0.000 0.255 187 L C -1.324 175.682 176.870 0.225 0.000 1.027 187 L CA -0.442 54.554 54.840 0.260 0.000 0.834 187 L CB 2.178 44.416 42.059 0.297 0.000 1.426 187 L HN 0.869 nan 8.230 nan 0.000 0.411 188 S N 0.750 116.611 115.700 0.269 0.000 2.547 188 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 188 S C -1.195 173.655 174.600 0.417 0.000 1.150 188 S CA -0.687 57.692 58.200 0.299 0.000 0.850 188 S CB 1.570 64.925 63.200 0.258 0.000 1.118 188 S HN 0.731 nan 8.310 nan 0.000 0.461 189 S N 0.995 116.943 115.700 0.413 0.000 2.547 189 S HA 0.812 5.282 4.470 -0.000 0.000 0.281 189 S C -0.705 174.205 174.600 0.516 0.000 1.118 189 S CA -0.364 58.118 58.200 0.469 0.000 0.947 189 S CB 1.353 64.874 63.200 0.536 0.000 1.053 189 S HN 1.390 nan 8.310 nan 0.000 0.482 190 S N 2.690 118.596 115.700 0.344 0.000 2.537 190 S HA 0.836 5.306 4.470 -0.000 0.000 0.301 190 S C -0.748 173.755 174.600 -0.162 0.000 1.092 190 S CA -0.707 57.579 58.200 0.143 0.000 1.048 190 S CB 1.576 64.930 63.200 0.256 0.000 1.053 190 S HN 0.881 nan 8.310 nan 0.000 0.501 191 V N 2.064 121.684 119.914 -0.490 0.000 2.709 191 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 191 V C -1.006 174.847 176.094 -0.401 0.000 1.062 191 V CA -0.228 61.681 62.300 -0.651 0.000 0.901 191 V CB 2.255 33.287 31.823 -1.318 0.000 1.003 191 V HN 1.125 nan 8.190 nan 0.000 0.425 192 T N 6.509 120.905 114.554 -0.264 0.000 2.772 192 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 192 T C -0.253 174.358 174.700 -0.149 0.000 0.994 192 T CA -0.259 61.740 62.100 -0.168 0.000 0.951 192 T CB 1.107 69.927 68.868 -0.080 0.000 0.933 192 T HN 1.017 nan 8.240 nan 0.000 0.447 193 V N 0.766 120.601 119.914 -0.131 0.000 3.204 193 V HA 0.891 5.011 4.120 -0.000 0.000 0.316 193 V C 0.423 176.505 176.094 -0.021 0.000 1.160 193 V CA -1.191 61.066 62.300 -0.072 0.000 1.044 193 V CB 1.311 33.100 31.823 -0.056 0.000 1.136 193 V HN 0.852 nan 8.190 nan 0.000 0.455 194 T N -0.810 113.750 114.554 0.009 0.000 2.904 194 T HA 0.273 4.623 4.350 -0.000 0.000 0.290 194 T C 1.308 176.044 174.700 0.059 0.000 1.018 194 T CA 0.263 62.378 62.100 0.025 0.000 1.075 194 T CB 0.985 69.866 68.868 0.022 0.000 0.986 194 T HN 1.498 nan 8.240 nan 0.000 0.523 195 S N 1.804 117.538 115.700 0.058 0.000 2.440 195 S HA -0.082 4.388 4.470 -0.000 0.000 0.240 195 S C 1.105 175.755 174.600 0.083 0.000 1.014 195 S CA 0.511 58.761 58.200 0.083 0.000 0.980 195 S CB -0.801 62.434 63.200 0.058 0.000 0.775 195 S HN 0.763 nan 8.310 nan 0.000 0.499 199 W N 4.286 125.584 121.300 -0.003 0.000 2.438 199 W HA 0.624 5.284 4.660 -0.000 0.000 0.324 199 W C -2.929 173.594 176.519 0.006 0.000 1.119 199 W CA -1.856 55.492 57.345 0.004 0.000 1.221 199 W CB 0.824 30.284 29.460 -0.000 0.000 1.253 199 W HN 0.022 nan 8.180 nan 0.000 0.555 203 Q N 3.499 123.326 119.800 0.045 0.000 2.297 203 Q HA 0.465 4.805 4.340 -0.000 0.000 0.267 203 Q C -0.393 175.690 176.000 0.139 0.000 1.006 203 Q CA -0.010 55.841 55.803 0.080 0.000 0.896 203 Q CB 0.526 29.318 28.738 0.091 0.000 1.186 203 Q HN 0.549 nan 8.270 nan 0.000 0.392 204 S N 2.842 118.614 115.700 0.120 0.000 2.516 204 S HA 0.351 4.821 4.470 -0.000 0.000 0.282 204 S C 0.003 174.735 174.600 0.219 0.000 1.286 204 S CA -0.477 57.824 58.200 0.168 0.000 1.066 204 S CB 0.210 63.478 63.200 0.113 0.000 0.884 204 S HN 0.473 nan 8.310 nan 0.000 0.491 205 I N 2.868 123.627 120.570 0.315 0.000 2.406 205 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 205 I C 0.241 176.541 176.117 0.306 0.000 0.999 205 I CA -0.287 61.188 61.300 0.291 0.000 1.124 205 I CB 2.068 40.202 38.000 0.224 0.000 1.289 205 I HN 0.615 nan 8.210 nan 0.000 0.441 209 N N 3.525 121.974 118.700 -0.419 0.000 2.417 209 N HA 0.714 5.454 4.740 -0.000 0.000 0.274 209 N C -0.946 174.403 175.510 -0.268 0.000 0.987 209 N CA -0.526 52.373 53.050 -0.252 0.000 0.912 209 N CB 2.030 40.412 38.487 -0.175 0.000 1.177 209 N HN 0.529 nan 8.380 nan 0.000 0.490 210 V N 0.809 120.596 119.914 -0.211 0.000 2.680 210 V HA 0.896 5.016 4.120 -0.000 0.000 0.309 210 V C -0.577 175.426 176.094 -0.152 0.000 1.052 210 V CA -0.862 61.317 62.300 -0.201 0.000 0.908 210 V CB 1.665 33.360 31.823 -0.213 0.000 1.001 210 V HN 0.772 nan 8.190 nan 0.000 0.431 211 A N 2.246 124.978 122.820 -0.147 0.000 2.414 211 A HA 0.579 4.899 4.320 -0.000 0.000 0.286 211 A C -0.842 176.688 177.584 -0.090 0.000 1.073 211 A CA -0.447 51.525 52.037 -0.109 0.000 0.727 211 A CB 0.710 19.648 19.000 -0.104 0.000 1.215 211 A HN 1.014 nan 8.150 nan 0.000 0.430 212 H N 4.953 123.902 119.070 -0.201 0.000 2.572 212 H HA 0.264 4.820 4.556 -0.000 0.000 0.248 212 H C -2.029 173.207 175.328 -0.153 0.000 1.397 212 H CA -2.197 53.718 56.048 -0.221 0.000 1.319 212 H CB 0.914 30.540 29.762 -0.227 0.000 1.452 212 H HN 0.388 nan 8.280 nan 0.000 0.535 213 P HA -0.258 nan 4.420 nan 0.000 0.217 213 P C 1.405 178.510 177.300 -0.325 0.000 1.158 213 P CA 2.111 65.070 63.100 -0.235 0.000 0.887 213 P CB 0.113 31.684 31.700 -0.214 0.000 0.792 214 A N -0.833 121.685 122.820 -0.503 0.000 2.245 214 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 214 A C 1.741 179.079 177.584 -0.410 0.000 1.171 214 A CA 2.142 53.892 52.037 -0.479 0.000 0.688 214 A CB -1.107 17.584 19.000 -0.514 0.000 0.781 214 A HN 0.400 nan 8.150 nan 0.000 0.479 215 S N -4.115 111.334 115.700 -0.417 0.000 2.911 215 S HA 0.302 4.772 4.470 -0.000 0.000 0.261 215 S C 0.442 174.975 174.600 -0.111 0.000 1.021 215 S CA 0.720 58.811 58.200 -0.182 0.000 1.222 215 S CB -0.281 62.880 63.200 -0.066 0.000 1.171 215 S HN 0.812 nan 8.310 nan 0.000 0.669 216 S N 1.180 116.796 115.700 -0.139 0.000 3.635 216 S HA -0.135 4.335 4.470 -0.000 0.000 0.328 216 S C 0.178 174.741 174.600 -0.061 0.000 1.135 216 S CA 1.036 59.181 58.200 -0.092 0.000 0.942 216 S CB -2.301 60.857 63.200 -0.069 0.000 0.930 216 S HN 0.799 nan 8.310 nan 0.000 0.512 217 T N 2.255 116.779 114.554 -0.051 0.000 2.845 217 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 217 T C 0.030 174.704 174.700 -0.043 0.000 0.980 217 T CA -0.387 61.699 62.100 -0.023 0.000 1.071 217 T CB 1.187 70.071 68.868 0.027 0.000 0.941 217 T HN 0.078 nan 8.240 nan 0.000 0.487 218 K N 3.003 123.374 120.400 -0.049 0.000 2.695 218 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 218 K C -1.392 175.172 176.600 -0.060 0.000 1.016 218 K CA -0.640 55.610 56.287 -0.062 0.000 0.928 218 K CB 1.037 33.502 32.500 -0.057 0.000 1.235 218 K HN 0.548 nan 8.250 nan 0.000 0.467 219 V N 0.423 120.290 119.914 -0.078 0.000 2.680 219 V HA 0.757 4.877 4.120 -0.000 0.000 0.309 219 V C -1.036 175.006 176.094 -0.088 0.000 1.052 219 V CA -0.595 61.660 62.300 -0.074 0.000 0.908 219 V CB 2.096 33.870 31.823 -0.081 0.000 1.001 219 V HN 0.524 nan 8.190 nan 0.000 0.431 220 D N 2.972 123.333 120.400 -0.064 0.000 2.391 220 D HA 0.621 5.260 4.640 -0.000 0.000 0.245 220 D C -0.840 175.436 176.300 -0.040 0.000 1.069 220 D CA -0.164 53.797 54.000 -0.064 0.000 0.831 220 D CB 2.010 42.786 40.800 -0.039 0.000 1.204 220 D HN 0.667 nan 8.370 nan 0.000 0.503 221 K N 1.359 121.729 120.400 -0.049 0.000 2.483 221 K HA 0.250 4.570 4.320 -0.000 0.000 0.256 221 K C -0.621 176.009 176.600 0.049 0.000 0.961 221 K CA -0.677 55.610 56.287 0.000 0.000 0.873 221 K CB 1.302 33.796 32.500 -0.010 0.000 1.107 221 K HN 0.113 nan 8.250 nan 0.000 0.432 222 K N 5.108 125.562 120.400 0.090 0.000 2.297 222 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 222 K C -0.313 176.410 176.600 0.205 0.000 1.053 222 K CA -0.539 55.838 56.287 0.150 0.000 0.940 222 K CB 0.518 33.099 32.500 0.134 0.000 1.019 222 K HN 0.465 nan 8.250 nan 0.000 0.475 223 I N 4.125 124.865 120.570 0.284 0.000 2.371 223 I HA 0.174 4.344 4.170 -0.000 0.000 0.290 223 I C 0.131 176.578 176.117 0.551 0.000 1.028 223 I CA 0.064 61.562 61.300 0.330 0.000 1.345 223 I CB 0.765 38.882 38.000 0.194 0.000 1.407 223 I HN 0.705 nan 8.210 nan 0.000 0.501 224 E N 6.844 127.324 120.200 0.466 0.000 2.256 224 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 224 E C -2.438 174.410 176.600 0.413 0.000 0.892 224 E CA -1.873 54.755 56.400 0.380 0.000 0.775 224 E CB 1.776 31.578 29.700 0.170 0.000 1.207 224 E HN 0.337 nan 8.360 nan 0.000 0.420 225 P HA -0.033 nan 4.420 nan 0.000 0.264 225 P C -0.246 177.142 177.300 0.146 0.000 1.179 225 P CA 0.500 63.654 63.100 0.090 0.000 0.763 225 P CB 0.543 32.110 31.700 -0.222 0.000 0.806 226 R N 0.106 120.718 120.500 0.187 0.000 4.308 226 R HA 0.200 4.540 4.340 -0.000 0.000 0.131 226 R C -0.329 176.060 176.300 0.149 0.000 0.678 226 R CA 0.244 56.420 56.100 0.126 0.000 0.579 226 R CB -1.271 29.084 30.300 0.091 0.000 1.461 226 R HN 0.674 nan 8.270 nan 0.000 0.480 227 G N 0.000 108.863 108.800 0.105 0.000 5.446 227 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 227 G CA 0.000 45.151 45.100 0.085 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925