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 3hnt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IGcRASQDIG SYLNWYQQKP DGAVRLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTH FSLTISNLEQ EDIGTYFcHQ DTKPPYTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 0.359 120.931 120.570 0.002 0.000 2.322 2 I HA 0.233 4.400 4.170 -0.004 0.000 0.292 2 I C -0.009 176.107 176.117 -0.002 0.000 1.060 2 I CA -0.364 60.932 61.300 -0.007 0.000 1.309 2 I CB 0.807 38.791 38.000 -0.028 0.000 1.415 2 I HN 0.261 nan 8.210 nan 0.000 0.492 3 Q N 7.430 127.233 119.800 0.005 0.000 2.295 3 Q HA 0.311 4.649 4.340 -0.004 0.000 0.259 3 Q C -0.898 175.106 176.000 0.005 0.000 0.976 3 Q CA -0.093 55.719 55.803 0.016 0.000 0.923 3 Q CB 0.836 29.588 28.738 0.023 0.000 1.185 3 Q HN 0.414 nan 8.270 nan 0.000 0.410 4 M N 3.321 122.930 119.600 0.014 0.000 2.113 4 M HA 0.345 4.823 4.480 -0.004 0.000 0.352 4 M C -0.719 175.607 176.300 0.044 0.000 1.170 4 M CA -0.149 55.153 55.300 0.003 0.000 1.053 4 M CB 1.012 33.600 32.600 -0.019 0.000 1.601 4 M HN 0.527 nan 8.290 nan 0.000 0.459 5 T N 3.624 118.203 114.554 0.042 0.000 2.792 5 T HA 0.452 4.800 4.350 -0.004 0.000 0.280 5 T C -0.052 174.703 174.700 0.092 0.000 0.990 5 T CA -0.619 61.520 62.100 0.066 0.000 0.960 5 T CB 1.540 70.439 68.868 0.052 0.000 0.939 5 T HN 0.494 nan 8.240 nan 0.000 0.439 6 Q N 1.287 121.155 119.800 0.113 0.000 2.235 6 Q HA 0.304 4.641 4.340 -0.004 0.000 0.250 6 Q C 1.050 177.124 176.000 0.123 0.000 0.909 6 Q CA -0.507 55.385 55.803 0.147 0.000 0.910 6 Q CB 1.279 30.119 28.738 0.171 0.000 1.223 6 Q HN 0.641 nan 8.270 nan 0.000 0.432 7 T N 0.453 115.089 114.554 0.137 0.000 2.684 7 T HA -0.128 4.219 4.350 -0.004 0.000 0.267 7 T C 0.759 175.506 174.700 0.078 0.000 1.036 7 T CA 1.512 63.675 62.100 0.105 0.000 1.148 7 T CB 0.035 68.966 68.868 0.106 0.000 0.863 7 T HN 0.547 nan 8.240 nan 0.000 0.436 8 T N -0.586 114.013 114.554 0.075 0.000 2.900 8 T HA 0.418 4.766 4.350 -0.004 0.000 0.303 8 T C 1.002 175.733 174.700 0.053 0.000 1.142 8 T CA -0.202 61.930 62.100 0.054 0.000 1.007 8 T CB 1.804 70.696 68.868 0.039 0.000 1.156 8 T HN 0.086 nan 8.240 nan 0.000 0.490 9 S N 1.556 117.280 115.700 0.040 0.000 2.470 9 S HA 0.229 4.696 4.470 -0.004 0.000 0.225 9 S C 0.686 175.301 174.600 0.025 0.000 1.006 9 S CA 0.403 58.622 58.200 0.032 0.000 0.934 9 S CB -0.177 63.040 63.200 0.029 0.000 0.778 9 S HN 0.967 nan 8.310 nan 0.000 0.517 10 S N 0.180 115.896 115.700 0.027 0.000 2.546 10 S HA 0.792 5.259 4.470 -0.004 0.000 0.274 10 S C -1.460 173.158 174.600 0.029 0.000 1.121 10 S CA -0.866 57.352 58.200 0.030 0.000 0.887 10 S CB 1.858 65.071 63.200 0.022 0.000 1.094 10 S HN 0.246 nan 8.310 nan 0.000 0.474 11 L N 1.275 122.520 121.223 0.037 0.000 2.455 11 L HA 0.799 5.137 4.340 -0.004 0.000 0.264 11 L C -0.782 176.114 176.870 0.043 0.000 0.968 11 L CA -0.006 54.850 54.840 0.026 0.000 0.827 11 L CB 2.274 44.334 42.059 0.002 0.000 1.317 11 L HN 0.952 nan 8.230 nan 0.000 0.407 12 S N 2.994 118.721 115.700 0.045 0.000 2.502 12 S HA 0.986 5.454 4.470 -0.004 0.000 0.304 12 S C -1.012 173.613 174.600 0.042 0.000 1.097 12 S CA 0.147 58.389 58.200 0.071 0.000 1.045 12 S CB 1.225 64.490 63.200 0.109 0.000 1.019 12 S HN 1.028 nan 8.310 nan 0.000 0.481 13 A N 3.194 126.031 122.820 0.029 0.000 2.594 13 A HA 0.767 5.084 4.320 -0.004 0.000 0.295 13 A C -0.488 177.085 177.584 -0.018 0.000 1.071 13 A CA -0.686 51.349 52.037 -0.004 0.000 0.685 13 A CB 1.556 20.535 19.000 -0.035 0.000 1.285 13 A HN 0.679 nan 8.150 nan 0.000 0.405 14 S N 0.740 116.423 115.700 -0.028 0.000 2.601 14 S HA 0.477 4.944 4.470 -0.004 0.000 0.271 14 S C 0.286 174.854 174.600 -0.054 0.000 1.305 14 S CA -0.493 57.681 58.200 -0.044 0.000 1.022 14 S CB 0.391 63.570 63.200 -0.035 0.000 0.940 14 S HN 0.533 nan 8.310 nan 0.000 0.525 15 L N 2.231 123.418 121.223 -0.060 0.000 2.540 15 L HA 0.227 4.564 4.340 -0.004 0.000 0.276 15 L C 1.590 178.428 176.870 -0.054 0.000 1.212 15 L CA 0.662 55.468 54.840 -0.057 0.000 0.893 15 L CB -0.377 41.649 42.059 -0.056 0.000 1.138 15 L HN 1.088 nan 8.230 nan 0.000 0.491 16 G N 1.830 110.595 108.800 -0.059 0.000 2.234 16 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.235 16 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.235 16 G C 0.069 174.930 174.900 -0.066 0.000 0.997 16 G CA -0.161 44.904 45.100 -0.058 0.000 0.623 16 G HN 0.606 nan 8.290 nan 0.000 0.514 17 D N 0.291 120.650 120.400 -0.068 0.000 2.339 17 D HA 0.488 5.126 4.640 -0.004 0.000 0.245 17 D C 0.816 177.059 176.300 -0.095 0.000 1.115 17 D CA -0.344 53.614 54.000 -0.070 0.000 0.917 17 D CB 0.653 41.418 40.800 -0.058 0.000 1.192 17 D HN 0.379 nan 8.370 nan 0.000 0.428 18 R N 0.778 121.223 120.500 -0.092 0.000 2.389 18 R HA 0.386 4.723 4.340 -0.004 0.000 0.295 18 R C -1.222 175.004 176.300 -0.123 0.000 1.075 18 R CA -0.299 55.731 56.100 -0.115 0.000 1.005 18 R CB 0.377 30.618 30.300 -0.098 0.000 0.987 18 R HN 0.155 nan 8.270 nan 0.000 0.452 19 V N 3.642 123.456 119.914 -0.166 0.000 2.588 19 V HA 0.359 4.476 4.120 -0.004 0.000 0.304 19 V C -0.521 175.448 176.094 -0.208 0.000 1.042 19 V CA -0.706 61.489 62.300 -0.175 0.000 0.877 19 V CB 2.282 33.983 31.823 -0.203 0.000 0.996 19 V HN 0.856 nan 8.190 nan 0.000 0.425 20 T N 5.692 120.145 114.554 -0.169 0.000 2.841 20 T HA 0.729 5.076 4.350 -0.004 0.000 0.283 20 T C -0.508 174.090 174.700 -0.171 0.000 1.000 20 T CA -0.287 61.707 62.100 -0.177 0.000 0.977 20 T CB 1.573 70.375 68.868 -0.110 0.000 0.979 20 T HN 0.398 nan 8.240 nan 0.000 0.446 21 I N 2.116 122.541 120.570 -0.242 0.000 2.418 21 I HA 0.552 4.719 4.170 -0.004 0.000 0.287 21 I C 0.694 176.784 176.117 -0.045 0.000 1.008 21 I CA -0.723 60.470 61.300 -0.178 0.000 1.104 21 I CB 1.768 39.581 38.000 -0.312 0.000 1.264 21 I HN 0.755 nan 8.210 nan 0.000 0.438 22 G N 4.159 113.044 108.800 0.141 0.000 2.410 22 G HA2 0.569 4.527 3.960 -0.004 0.000 0.330 22 G HA3 0.569 4.527 3.960 -0.004 0.000 0.330 22 G C -1.420 173.731 174.900 0.419 0.000 1.142 22 G CA -0.383 44.883 45.100 0.275 0.000 0.902 22 G HN 0.682 nan 8.290 nan 0.000 0.491 23 c N 2.063 120.929 118.600 0.444 0.000 2.782 23 c HA 0.841 5.409 4.570 -0.004 0.000 0.328 23 c C -0.390 173.851 174.090 0.251 0.000 1.145 23 c CA -0.929 55.580 56.329 0.300 0.000 1.358 23 c CB 1.214 43.813 42.510 0.148 0.000 1.841 23 c HN 0.895 nan 8.230 nan 0.000 0.477 24 R N 3.740 124.309 120.500 0.115 0.000 2.670 24 R HA 0.783 5.121 4.340 -0.004 0.000 0.289 24 R C -0.804 175.489 176.300 -0.012 0.000 0.965 24 R CA -0.164 55.934 56.100 -0.003 0.000 0.899 24 R CB 1.923 32.156 30.300 -0.111 0.000 1.173 24 R HN 0.964 nan 8.270 nan 0.000 0.456 25 A N 1.543 124.355 122.820 -0.014 0.000 2.324 25 A HA 0.294 4.612 4.320 -0.004 0.000 0.330 25 A C 0.824 178.391 177.584 -0.029 0.000 1.165 25 A CA -0.429 51.599 52.037 -0.014 0.000 0.813 25 A CB 1.378 20.392 19.000 0.023 0.000 1.197 25 A HN 0.906 nan 8.150 nan 0.000 0.484 26 S N 0.780 116.470 115.700 -0.016 0.000 2.515 26 S HA 0.014 4.481 4.470 -0.004 0.000 0.231 26 S C 0.597 175.199 174.600 0.003 0.000 0.987 26 S CA 1.024 59.220 58.200 -0.006 0.000 0.936 26 S CB -0.496 62.704 63.200 0.001 0.000 0.766 26 S HN 0.972 nan 8.310 nan 0.000 0.528 27 Q N -0.434 119.370 119.800 0.007 0.000 2.553 27 Q HA 0.455 4.792 4.340 -0.004 0.000 0.293 27 Q C -1.700 174.323 176.000 0.038 0.000 1.038 27 Q CA -1.032 54.782 55.803 0.018 0.000 0.777 27 Q CB 0.653 29.398 28.738 0.012 0.000 1.487 27 Q HN 0.003 nan 8.270 nan 0.000 0.426 28 D N 1.432 121.861 120.400 0.047 0.000 2.401 28 D HA 0.107 4.744 4.640 -0.004 0.000 0.254 28 D C 0.385 176.733 176.300 0.081 0.000 1.192 28 D CA 0.106 54.151 54.000 0.074 0.000 0.885 28 D CB 0.708 41.544 40.800 0.060 0.000 1.147 28 D HN 0.637 nan 8.370 nan 0.000 0.478 29 I N 1.103 121.751 120.570 0.130 0.000 3.974 29 I HA 0.332 4.499 4.170 -0.004 0.000 0.334 29 I C 1.225 177.462 176.117 0.201 0.000 1.437 29 I CA -0.436 60.930 61.300 0.109 0.000 1.113 29 I CB 0.262 38.266 38.000 0.007 0.000 1.063 29 I HN 0.487 nan 8.210 nan 0.000 0.400 30 G N 2.333 111.250 108.800 0.196 0.000 2.622 30 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.307 30 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.307 30 G C 0.642 175.615 174.900 0.121 0.000 1.226 30 G CA 0.615 45.808 45.100 0.155 0.000 0.997 30 G HN 0.413 nan 8.290 nan 0.000 0.551 31 S N 0.195 115.818 115.700 -0.128 0.000 2.556 31 S HA 0.268 4.735 4.470 -0.004 0.000 0.216 31 S C 0.472 174.743 174.600 -0.548 0.000 0.970 31 S CA 0.135 58.047 58.200 -0.479 0.000 0.912 31 S CB 0.158 62.642 63.200 -1.193 0.000 0.790 31 S HN 0.430 nan 8.310 nan 0.000 0.504 32 Y N 2.596 122.785 120.300 -0.185 0.000 2.734 32 Y HA 0.346 4.893 4.550 -0.004 0.000 0.353 32 Y C 0.105 175.786 175.900 -0.366 0.000 1.244 32 Y CA -0.143 57.863 58.100 -0.157 0.000 1.950 32 Y CB -0.123 38.270 38.460 -0.113 0.000 2.028 32 Y HN 0.145 nan 8.280 nan 0.000 0.421 33 L N 2.656 123.677 121.223 -0.336 0.000 2.438 33 L HA 0.539 4.876 4.340 -0.004 0.000 0.270 33 L C -1.592 175.039 176.870 -0.399 0.000 0.972 33 L CA -0.394 54.100 54.840 -0.578 0.000 0.831 33 L CB 1.635 43.000 42.059 -1.158 0.000 1.273 33 L HN 0.363 nan 8.230 nan 0.000 0.405 34 N N 3.722 122.153 118.700 -0.449 0.000 2.328 34 N HA 0.493 5.230 4.740 -0.004 0.000 0.299 34 N C -1.737 173.496 175.510 -0.461 0.000 1.179 34 N CA -0.247 52.620 53.050 -0.305 0.000 0.793 34 N CB 1.851 40.234 38.487 -0.173 0.000 1.366 34 N HN 0.520 nan 8.380 nan 0.000 0.493 35 W N 0.941 122.109 121.300 -0.221 0.000 2.619 35 W HA 0.429 5.086 4.660 -0.004 0.000 0.327 35 W C -0.883 175.486 176.519 -0.250 0.000 1.027 35 W CA -0.547 56.760 57.345 -0.064 0.000 1.233 35 W CB 0.916 30.417 29.460 0.067 0.000 1.370 35 W HN 0.378 nan 8.180 nan 0.000 0.453 36 Y N 1.492 122.071 120.300 0.466 0.000 2.468 36 Y HA 0.404 4.952 4.550 -0.004 0.000 0.342 36 Y C 0.127 176.201 175.900 0.291 0.000 1.021 36 Y CA -1.269 57.018 58.100 0.312 0.000 1.079 36 Y CB 1.868 40.467 38.460 0.230 0.000 1.226 36 Y HN 0.265 nan 8.280 nan 0.000 0.460 37 Q N 2.912 122.852 119.800 0.233 0.000 2.322 37 Q HA 0.309 4.647 4.340 -0.004 0.000 0.265 37 Q C -1.433 174.581 176.000 0.024 0.000 0.985 37 Q CA -0.850 54.896 55.803 -0.095 0.000 0.849 37 Q CB 1.746 30.329 28.738 -0.257 0.000 1.274 37 Q HN 0.814 nan 8.270 nan 0.000 0.449 38 Q N 3.735 123.556 119.800 0.035 0.000 2.322 38 Q HA 0.323 4.660 4.340 -0.004 0.000 0.265 38 Q C -1.052 174.961 176.000 0.021 0.000 0.985 38 Q CA -0.759 55.096 55.803 0.087 0.000 0.849 38 Q CB 1.232 30.116 28.738 0.243 0.000 1.274 38 Q HN 0.406 nan 8.270 nan 0.000 0.449 39 K N 3.640 124.050 120.400 0.018 0.000 2.090 39 K HA 0.244 4.561 4.320 -0.004 0.000 0.250 39 K C -1.885 174.736 176.600 0.035 0.000 1.004 39 K CA -1.946 54.352 56.287 0.018 0.000 0.919 39 K CB 0.809 33.319 32.500 0.017 0.000 1.045 39 K HN 0.458 nan 8.250 nan 0.000 0.471 40 P HA -0.174 nan 4.420 nan 0.000 0.218 40 P C 0.422 177.745 177.300 0.038 0.000 1.146 40 P CA 1.291 64.419 63.100 0.047 0.000 0.813 40 P CB 0.148 31.878 31.700 0.052 0.000 0.778 41 D N -1.746 118.671 120.400 0.028 0.000 2.363 41 D HA 0.027 4.664 4.640 -0.004 0.000 0.226 41 D C 1.456 177.763 176.300 0.011 0.000 1.020 41 D CA 0.848 54.860 54.000 0.019 0.000 0.892 41 D CB -0.935 39.874 40.800 0.015 0.000 0.900 41 D HN 0.253 nan 8.370 nan 0.000 0.531 42 G N -0.447 108.361 108.800 0.014 0.000 2.195 42 G HA2 -0.182 3.775 3.960 -0.004 0.000 0.246 42 G HA3 -0.182 3.775 3.960 -0.004 0.000 0.246 42 G C 0.519 175.412 174.900 -0.012 0.000 0.984 42 G CA 0.164 45.264 45.100 -0.000 0.000 0.633 42 G HN 0.848 nan 8.290 nan 0.000 0.525 43 A N 0.124 122.943 122.820 -0.001 0.000 2.520 43 A HA 0.597 4.915 4.320 -0.004 0.000 0.245 43 A C 0.503 178.089 177.584 0.003 0.000 1.072 43 A CA 0.745 52.781 52.037 -0.003 0.000 0.761 43 A CB 0.690 19.695 19.000 0.007 0.000 1.004 43 A HN 1.200 nan 8.150 nan 0.000 0.499 44 V N 3.462 123.372 119.914 -0.007 0.000 2.513 44 V HA 0.700 4.817 4.120 -0.004 0.000 0.299 44 V C 0.292 176.424 176.094 0.064 0.000 1.035 44 V CA -0.632 61.675 62.300 0.013 0.000 0.889 44 V CB 1.567 33.344 31.823 -0.076 0.000 0.988 44 V HN 1.004 nan 8.190 nan 0.000 0.440 45 R N 3.646 124.226 120.500 0.133 0.000 2.533 45 R HA 0.568 4.906 4.340 -0.004 0.000 0.288 45 R C -1.553 174.889 176.300 0.237 0.000 1.039 45 R CA -0.832 55.358 56.100 0.150 0.000 0.909 45 R CB 1.622 31.972 30.300 0.083 0.000 1.195 45 R HN 0.634 nan 8.270 nan 0.000 0.438 46 L N 5.750 127.112 121.223 0.233 0.000 2.410 46 L HA 0.187 4.524 4.340 -0.004 0.000 0.273 46 L C -0.344 176.553 176.870 0.044 0.000 1.144 46 L CA 0.540 55.417 54.840 0.061 0.000 0.863 46 L CB 0.723 42.718 42.059 -0.106 0.000 1.140 46 L HN 0.897 nan 8.230 nan 0.000 0.463 47 L N 5.104 126.325 121.223 -0.003 0.000 2.433 47 L HA 0.343 4.680 4.340 -0.004 0.000 0.200 47 L C 0.167 177.077 176.870 0.066 0.000 1.059 47 L CA 0.162 54.992 54.840 -0.017 0.000 0.835 47 L CB 0.130 42.108 42.059 -0.135 0.000 1.076 47 L HN 0.471 nan 8.230 nan 0.000 0.481 48 I N -0.222 120.420 120.570 0.120 0.000 2.533 48 I HA 0.270 4.437 4.170 -0.004 0.000 0.290 48 I C -1.232 174.989 176.117 0.173 0.000 1.056 48 I CA -0.879 60.522 61.300 0.167 0.000 1.057 48 I CB 2.098 40.240 38.000 0.238 0.000 1.240 48 I HN -0.030 nan 8.210 nan 0.000 0.423 49 Y N 3.791 124.122 120.300 0.052 0.000 2.570 49 Y HA 0.554 5.102 4.550 -0.004 0.000 0.345 49 Y C -0.151 175.821 175.900 0.120 0.000 1.014 49 Y CA -1.939 56.175 58.100 0.024 0.000 1.063 49 Y CB 0.428 38.881 38.460 -0.012 0.000 1.272 49 Y HN 0.551 nan 8.280 nan 0.000 0.477 50 Y N 2.239 122.528 120.300 -0.019 0.000 3.168 50 Y HA -0.326 4.221 4.550 -0.004 0.000 0.207 50 Y C 0.990 176.820 175.900 -0.117 0.000 1.280 50 Y CA 1.446 59.464 58.100 -0.137 0.000 1.235 50 Y CB -1.711 36.663 38.460 -0.143 0.000 1.370 50 Y HN 1.089 nan 8.280 nan 0.000 0.537 51 T N -2.883 111.625 114.554 -0.078 0.000 12.380 51 T HA -0.343 4.004 4.350 -0.004 0.000 0.415 51 T C 0.924 175.682 174.700 0.096 0.000 1.471 51 T CA 2.838 64.970 62.100 0.053 0.000 2.420 51 T CB -1.608 67.274 68.868 0.024 0.000 2.818 51 T HN 1.201 nan 8.240 nan 0.000 0.798 52 S N -0.319 115.371 115.700 -0.016 0.000 2.817 52 S HA 0.347 4.814 4.470 -0.004 0.000 0.262 52 S C 0.111 174.663 174.600 -0.080 0.000 1.051 52 S CA -0.723 57.469 58.200 -0.014 0.000 1.185 52 S CB 0.723 63.913 63.200 -0.017 0.000 1.152 52 S HN 0.408 nan 8.310 nan 0.000 0.653 53 R N 2.000 122.357 120.500 -0.238 0.000 2.254 53 R HA 0.522 4.859 4.340 -0.004 0.000 0.318 53 R C -0.471 175.657 176.300 -0.287 0.000 1.031 53 R CA -0.477 55.387 56.100 -0.393 0.000 0.905 53 R CB 0.514 30.290 30.300 -0.874 0.000 1.050 53 R HN 0.355 nan 8.270 nan 0.000 0.456 54 L N 2.802 123.993 121.223 -0.054 0.000 2.371 54 L HA 0.279 4.616 4.340 -0.004 0.000 0.272 54 L C 1.357 178.374 176.870 0.245 0.000 1.124 54 L CA -0.221 54.670 54.840 0.085 0.000 0.816 54 L CB 0.544 42.646 42.059 0.072 0.000 1.129 54 L HN 0.495 nan 8.230 nan 0.000 0.448 55 H N 0.754 119.926 119.070 0.170 0.000 3.047 55 H HA 0.309 4.863 4.556 -0.005 0.000 0.253 55 H C -0.264 175.116 175.328 0.086 0.000 1.587 55 H CA -0.811 55.352 56.048 0.191 0.000 1.652 55 H CB 1.624 31.488 29.762 0.170 0.000 1.618 55 H HN 0.533 nan 8.280 nan 0.000 0.956 56 S N -0.664 114.824 115.700 -0.354 0.000 2.516 56 S HA 0.165 4.632 4.470 -0.004 0.000 0.282 56 S C 0.901 175.472 174.600 -0.048 0.000 1.286 56 S CA 0.480 58.541 58.200 -0.232 0.000 1.066 56 S CB 0.344 63.385 63.200 -0.265 0.000 0.884 56 S HN 0.879 nan 8.310 nan 0.000 0.491 57 G N 2.095 110.875 108.800 -0.033 0.000 2.180 57 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.263 57 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.263 57 G C 0.133 175.040 174.900 0.012 0.000 0.989 57 G CA 0.173 45.272 45.100 -0.001 0.000 0.692 57 G HN 0.715 nan 8.290 nan 0.000 0.526 58 V N 1.868 121.784 119.914 0.004 0.000 2.455 58 V HA 0.332 4.449 4.120 -0.004 0.000 0.273 58 V C -1.008 175.131 176.094 0.075 0.000 1.045 58 V CA -1.325 60.963 62.300 -0.020 0.000 0.976 58 V CB 0.981 32.754 31.823 -0.083 0.000 0.993 58 V HN 0.170 nan 8.190 nan 0.000 0.475 59 P HA 0.085 nan 4.420 nan 0.000 0.266 59 P C 0.870 178.311 177.300 0.236 0.000 1.193 59 P CA 0.178 63.406 63.100 0.214 0.000 0.770 59 P CB 0.490 32.365 31.700 0.293 0.000 0.836 60 S N 1.375 117.154 115.700 0.133 0.000 2.500 60 S HA -0.116 4.351 4.470 -0.004 0.000 0.239 60 S C 1.570 176.216 174.600 0.075 0.000 0.989 60 S CA 0.758 59.015 58.200 0.095 0.000 0.951 60 S CB -0.413 62.818 63.200 0.051 0.000 0.759 60 S HN 0.427 nan 8.310 nan 0.000 0.523 61 R N -0.058 120.479 120.500 0.062 0.000 2.159 61 R HA -0.028 4.309 4.340 -0.004 0.000 0.237 61 R C -0.219 175.977 176.300 -0.172 0.000 1.131 61 R CA 0.708 56.759 56.100 -0.081 0.000 0.982 61 R CB -0.218 29.976 30.300 -0.177 0.000 0.868 61 R HN 0.325 nan 8.270 nan 0.000 0.453 62 F N 0.511 120.442 119.950 -0.031 0.000 2.396 62 F HA 0.151 4.675 4.527 -0.004 0.000 0.343 62 F C 0.715 176.484 175.800 -0.052 0.000 1.104 62 F CA -0.244 57.725 58.000 -0.051 0.000 1.161 62 F CB 1.416 40.404 39.000 -0.020 0.000 1.146 62 F HN -0.102 nan 8.300 nan 0.000 0.522 63 S N 0.874 116.620 115.700 0.078 0.000 2.607 63 S HA 0.920 5.387 4.470 -0.004 0.000 0.273 63 S C -0.718 173.885 174.600 0.005 0.000 1.148 63 S CA -0.888 57.334 58.200 0.037 0.000 0.833 63 S CB 1.696 64.894 63.200 -0.005 0.000 1.130 63 S HN 0.922 nan 8.310 nan 0.000 0.470 64 G N 0.268 109.085 108.800 0.027 0.000 2.524 64 G HA2 0.711 4.668 3.960 -0.004 0.000 0.310 64 G HA3 0.711 4.668 3.960 -0.004 0.000 0.310 64 G C -0.857 174.086 174.900 0.071 0.000 1.279 64 G CA -0.651 44.487 45.100 0.064 0.000 0.974 64 G HN 1.419 nan 8.290 nan 0.000 0.484 65 S N -0.699 115.068 115.700 0.111 0.000 2.569 65 S HA 0.935 5.403 4.470 -0.004 0.000 0.280 65 S C -0.346 174.301 174.600 0.078 0.000 1.111 65 S CA -0.464 57.770 58.200 0.057 0.000 0.887 65 S CB 2.263 65.465 63.200 0.003 0.000 1.095 65 S HN 1.840 nan 8.310 nan 0.000 0.476 66 G N -0.266 108.477 108.800 -0.095 0.000 2.755 66 G HA2 0.502 4.460 3.960 -0.004 0.000 0.297 66 G HA3 0.502 4.460 3.960 -0.004 0.000 0.297 66 G C -0.023 174.599 174.900 -0.463 0.000 1.441 66 G CA -0.134 44.672 45.100 -0.491 0.000 0.964 66 G HN 1.275 nan 8.290 nan 0.000 0.540 67 S N -0.293 115.035 115.700 -0.620 0.000 2.523 67 S HA 0.460 4.927 4.470 -0.004 0.000 0.217 67 S C 1.705 176.146 174.600 -0.265 0.000 0.996 67 S CA 0.901 58.912 58.200 -0.314 0.000 0.921 67 S CB 0.556 63.644 63.200 -0.188 0.000 0.829 67 S HN 2.579 nan 8.310 nan 0.000 0.495 68 G N 1.133 109.668 108.800 -0.443 0.000 2.284 68 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.216 68 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.216 68 G C 0.965 175.937 174.900 0.119 0.000 1.009 68 G CA 0.824 45.907 45.100 -0.029 0.000 0.625 68 G HN 1.187 nan 8.290 nan 0.000 0.501 69 T N -3.033 111.490 114.554 -0.053 0.000 2.980 69 T HA 0.431 4.778 4.350 -0.004 0.000 0.252 69 T C 0.435 175.065 174.700 -0.116 0.000 0.962 69 T CA 0.925 63.056 62.100 0.052 0.000 0.932 69 T CB 0.537 69.423 68.868 0.030 0.000 1.188 69 T HN 0.489 nan 8.240 nan 0.000 0.500 70 H N 0.047 118.983 119.070 -0.223 0.000 2.529 70 H HA 0.705 5.259 4.556 -0.004 0.000 0.348 70 H C -1.521 173.577 175.328 -0.383 0.000 1.079 70 H CA -0.898 55.087 56.048 -0.105 0.000 1.198 70 H CB 1.077 30.794 29.762 -0.075 0.000 1.521 70 H HN 0.169 nan 8.280 nan 0.000 0.514 71 F N 0.660 120.725 119.950 0.192 0.000 2.599 71 F HA 0.629 5.153 4.527 -0.004 0.000 0.311 71 F C -0.275 175.719 175.800 0.325 0.000 1.076 71 F CA -0.790 57.349 58.000 0.231 0.000 0.937 71 F CB 2.307 41.437 39.000 0.216 0.000 1.282 71 F HN 0.544 nan 8.300 nan 0.000 0.460 72 S N 1.611 117.593 115.700 0.471 0.000 2.536 72 S HA 0.714 5.181 4.470 -0.004 0.000 0.271 72 S C -1.685 172.886 174.600 -0.050 0.000 1.134 72 S CA -0.832 57.509 58.200 0.234 0.000 0.897 72 S CB 1.686 64.930 63.200 0.073 0.000 1.094 72 S HN 0.852 nan 8.310 nan 0.000 0.473 73 L N 2.284 123.134 121.223 -0.622 0.000 2.289 73 L HA 0.744 5.082 4.340 -0.004 0.000 0.285 73 L C -0.837 175.770 176.870 -0.437 0.000 1.049 73 L CA 0.163 54.532 54.840 -0.784 0.000 0.804 73 L CB 1.554 42.734 42.059 -1.464 0.000 1.195 73 L HN 0.907 nan 8.230 nan 0.000 0.428 74 T N 6.065 120.450 114.554 -0.283 0.000 2.824 74 T HA 0.541 4.888 4.350 -0.004 0.000 0.282 74 T C -0.324 174.180 174.700 -0.327 0.000 0.993 74 T CA -0.253 61.694 62.100 -0.256 0.000 0.967 74 T CB 1.259 70.027 68.868 -0.166 0.000 0.960 74 T HN 0.397 nan 8.240 nan 0.000 0.441 75 I N 2.857 123.183 120.570 -0.406 0.000 2.330 75 I HA 0.190 4.357 4.170 -0.004 0.000 0.289 75 I C 1.697 177.618 176.117 -0.328 0.000 1.001 75 I CA -0.551 60.425 61.300 -0.541 0.000 1.193 75 I CB 1.732 39.346 38.000 -0.643 0.000 1.345 75 I HN 0.791 nan 8.210 nan 0.000 0.461 76 S N 4.696 120.234 115.700 -0.270 0.000 2.359 76 S HA -0.117 4.351 4.470 -0.004 0.000 0.224 76 S C 0.567 175.077 174.600 -0.151 0.000 1.035 76 S CA 0.939 59.037 58.200 -0.170 0.000 1.018 76 S CB -0.348 62.776 63.200 -0.125 0.000 0.876 76 S HN 0.768 nan 8.310 nan 0.000 0.448 77 N N 0.756 119.356 118.700 -0.167 0.000 2.581 77 N HA 0.463 5.200 4.740 -0.004 0.000 0.279 77 N C -1.792 173.635 175.510 -0.139 0.000 1.124 77 N CA -0.449 52.525 53.050 -0.126 0.000 0.833 77 N CB 1.626 40.060 38.487 -0.089 0.000 1.338 77 N HN 0.188 nan 8.380 nan 0.000 0.533 78 L N 1.758 122.901 121.223 -0.134 0.000 2.559 78 L HA 0.105 4.442 4.340 -0.004 0.000 0.274 78 L C 0.022 176.845 176.870 -0.078 0.000 1.205 78 L CA 1.009 55.775 54.840 -0.123 0.000 0.907 78 L CB 0.096 42.093 42.059 -0.102 0.000 1.153 78 L HN 0.477 nan 8.230 nan 0.000 0.490 79 E N 3.486 123.652 120.200 -0.056 0.000 2.263 79 E HA 0.182 4.530 4.350 -0.004 0.000 0.264 79 E C 0.280 176.882 176.600 0.004 0.000 0.923 79 E CA -0.791 55.597 56.400 -0.020 0.000 0.802 79 E CB 1.438 31.139 29.700 0.001 0.000 1.228 79 E HN 0.557 nan 8.360 nan 0.000 0.417 80 Q N 0.913 120.714 119.800 0.001 0.000 2.133 80 Q HA -0.230 4.107 4.340 -0.004 0.000 0.208 80 Q C 1.551 177.571 176.000 0.033 0.000 0.991 80 Q CA 1.925 57.730 55.803 0.003 0.000 0.867 80 Q CB -0.065 28.669 28.738 -0.007 0.000 0.911 80 Q HN 0.659 nan 8.270 nan 0.000 0.417 81 E N 0.074 120.306 120.200 0.054 0.000 2.472 81 E HA -0.139 4.209 4.350 -0.004 0.000 0.200 81 E C 0.296 176.975 176.600 0.132 0.000 1.046 81 E CA 0.779 57.227 56.400 0.080 0.000 0.871 81 E CB 0.010 29.761 29.700 0.084 0.000 0.806 81 E HN 0.211 nan 8.360 nan 0.000 0.533 82 D N 1.113 121.604 120.400 0.152 0.000 2.340 82 D HA 0.117 4.754 4.640 -0.004 0.000 0.220 82 D C 0.582 177.045 176.300 0.272 0.000 1.039 82 D CA 0.083 54.240 54.000 0.262 0.000 0.866 82 D CB 0.076 40.995 40.800 0.198 0.000 0.913 82 D HN 0.294 nan 8.370 nan 0.000 0.523 83 I N 1.007 121.673 120.570 0.160 0.000 2.752 83 I HA 0.224 4.391 4.170 -0.004 0.000 0.289 83 I C 1.318 177.510 176.117 0.124 0.000 1.197 83 I CA 0.625 62.008 61.300 0.139 0.000 1.432 83 I CB 0.492 38.536 38.000 0.073 0.000 1.359 83 I HN 0.003 nan 8.210 nan 0.000 0.571 84 G N 4.029 112.907 108.800 0.130 0.000 2.343 84 G HA2 0.198 4.155 3.960 -0.004 0.000 0.289 84 G HA3 0.198 4.155 3.960 -0.004 0.000 0.289 84 G C -1.254 173.641 174.900 -0.009 0.000 1.295 84 G CA -0.778 44.322 45.100 -0.001 0.000 0.869 84 G HN 0.427 nan 8.290 nan 0.000 0.522 85 T N 0.586 115.066 114.554 -0.123 0.000 2.797 85 T HA 0.631 4.979 4.350 -0.004 0.000 0.279 85 T C -1.387 173.142 174.700 -0.287 0.000 0.991 85 T CA -0.012 62.009 62.100 -0.131 0.000 0.979 85 T CB 1.103 69.888 68.868 -0.139 0.000 0.943 85 T HN 0.374 nan 8.240 nan 0.000 0.444 86 Y N 2.043 122.266 120.300 -0.128 0.000 2.335 86 Y HA 0.599 5.146 4.550 -0.004 0.000 0.338 86 Y C -0.475 175.455 175.900 0.050 0.000 0.977 86 Y CA -1.225 56.938 58.100 0.106 0.000 1.114 86 Y CB 0.927 39.495 38.460 0.179 0.000 1.182 86 Y HN 0.549 nan 8.280 nan 0.000 0.463 87 F N 2.369 122.635 119.950 0.527 0.000 2.495 87 F HA 0.574 5.099 4.527 -0.004 0.000 0.327 87 F C 0.206 176.192 175.800 0.310 0.000 1.103 87 F CA -1.196 57.045 58.000 0.403 0.000 0.949 87 F CB 1.098 40.282 39.000 0.307 0.000 1.142 87 F HN 0.541 nan 8.300 nan 0.000 0.457 88 c N 1.466 120.125 118.600 0.098 0.000 2.335 88 c HA 0.721 5.288 4.570 -0.004 0.000 0.363 88 c C -0.477 173.600 174.090 -0.023 0.000 1.198 88 c CA -0.494 55.541 56.329 -0.490 0.000 2.279 88 c CB 1.164 43.014 42.510 -1.101 0.000 2.334 88 c HN 1.011 nan 8.230 nan 0.000 0.559 89 H N 1.630 120.494 119.070 -0.344 0.000 3.179 89 H HA 0.384 4.937 4.556 -0.004 0.000 0.331 89 H C -1.404 173.651 175.328 -0.454 0.000 1.013 89 H CA -0.116 55.701 56.048 -0.386 0.000 1.430 89 H CB 1.517 31.205 29.762 -0.124 0.000 1.895 89 H HN 0.935 nan 8.280 nan 0.000 0.468 90 Q N 3.497 122.893 119.800 -0.674 0.000 2.256 90 Q HA 0.243 4.580 4.340 -0.004 0.000 0.254 90 Q C -0.823 174.658 176.000 -0.864 0.000 0.916 90 Q CA -0.422 54.985 55.803 -0.661 0.000 0.932 90 Q CB 1.524 30.026 28.738 -0.394 0.000 1.207 90 Q HN 0.658 nan 8.270 nan 0.000 0.426 91 D N 1.535 121.448 120.400 -0.812 0.000 2.895 91 D HA 0.051 4.688 4.640 -0.004 0.000 0.350 91 D C 0.330 176.320 176.300 -0.517 0.000 1.389 91 D CA 0.079 53.458 54.000 -1.035 0.000 0.812 91 D CB -0.149 39.888 40.800 -1.272 0.000 1.164 91 D HN 0.667 nan 8.370 nan 0.000 0.455 92 T N -1.436 112.897 114.554 -0.370 0.000 2.746 92 T HA -0.127 4.220 4.350 -0.004 0.000 0.267 92 T C 0.865 175.388 174.700 -0.295 0.000 1.039 92 T CA 1.151 62.962 62.100 -0.481 0.000 1.142 92 T CB -0.286 68.408 68.868 -0.289 0.000 0.866 92 T HN 0.568 nan 8.240 nan 0.000 0.444 93 K N -0.500 119.890 120.400 -0.016 0.000 2.736 93 K HA 0.468 4.786 4.320 -0.004 0.000 0.290 93 K C -3.703 173.013 176.600 0.193 0.000 1.033 93 K CA -2.057 54.298 56.287 0.112 0.000 0.852 93 K CB 0.252 32.741 32.500 -0.018 0.000 1.494 93 K HN -0.196 nan 8.250 nan 0.000 0.378 94 P HA 0.144 nan 4.420 nan 0.000 0.268 94 P C -2.352 174.923 177.300 -0.041 0.000 1.205 94 P CA -0.570 62.443 63.100 -0.145 0.000 0.771 94 P CB -0.225 31.347 31.700 -0.214 0.000 0.858 95 P HA 0.208 nan 4.420 nan 0.000 0.292 95 P C -0.896 176.466 177.300 0.104 0.000 1.287 95 P CA -0.365 62.717 63.100 -0.029 0.000 0.800 95 P CB 0.405 32.099 31.700 -0.010 0.000 0.945 96 Y N 1.253 121.535 120.300 -0.029 0.000 2.480 96 Y HA 0.324 4.872 4.550 -0.004 0.000 0.338 96 Y C 1.597 177.448 175.900 -0.081 0.000 1.220 96 Y CA -0.319 57.740 58.100 -0.067 0.000 1.430 96 Y CB -0.021 38.449 38.460 0.017 0.000 1.311 96 Y HN 0.381 nan 8.280 nan 0.000 0.575 97 T N -0.379 114.162 114.554 -0.021 0.000 2.906 97 T HA 0.817 5.164 4.350 -0.004 0.000 0.295 97 T C -1.164 173.412 174.700 -0.206 0.000 1.075 97 T CA -0.910 61.179 62.100 -0.018 0.000 1.005 97 T CB 1.666 70.548 68.868 0.023 0.000 1.136 97 T HN 0.200 nan 8.240 nan 0.000 0.498 98 F N -0.207 119.795 119.950 0.088 0.000 2.563 98 F HA 0.697 5.221 4.527 -0.005 0.000 0.316 98 F C 1.026 176.879 175.800 0.087 0.000 1.076 98 F CA -0.792 57.261 58.000 0.089 0.000 0.921 98 F CB 1.982 41.002 39.000 0.034 0.000 1.209 98 F HN 1.032 nan 8.300 nan 0.000 0.462 99 G N -0.119 108.855 108.800 0.290 0.000 2.606 99 G HA2 0.342 4.300 3.960 -0.004 0.000 0.252 99 G HA3 0.342 4.300 3.960 -0.004 0.000 0.252 99 G C 0.563 175.685 174.900 0.370 0.000 1.206 99 G CA -0.121 45.126 45.100 0.245 0.000 0.861 99 G HN 0.763 nan 8.290 nan 0.000 0.561 100 S N -0.684 115.177 115.700 0.269 0.000 2.593 100 S HA 0.449 4.916 4.470 -0.004 0.000 0.217 100 S C 1.133 175.871 174.600 0.230 0.000 0.966 100 S CA 0.476 58.847 58.200 0.285 0.000 0.914 100 S CB -0.497 62.806 63.200 0.171 0.000 0.776 100 S HN 2.331 nan 8.310 nan 0.000 0.523 101 G N -0.051 108.783 108.800 0.057 0.000 2.675 101 G HA2 0.041 3.998 3.960 -0.004 0.000 0.686 101 G HA3 0.041 3.998 3.960 -0.004 0.000 0.686 101 G C -0.712 174.086 174.900 -0.171 0.000 1.215 101 G CA -0.605 44.213 45.100 -0.469 0.000 0.777 101 G HN 0.459 nan 8.290 nan 0.000 0.638 102 T N 1.707 116.182 114.554 -0.131 0.000 2.847 102 T HA 0.500 4.847 4.350 -0.004 0.000 0.291 102 T C 0.186 174.910 174.700 0.039 0.000 0.998 102 T CA -0.611 61.495 62.100 0.011 0.000 0.967 102 T CB 1.604 70.526 68.868 0.089 0.000 0.954 102 T HN 0.698 nan 8.240 nan 0.000 0.441 103 K N 3.334 123.752 120.400 0.030 0.000 2.312 103 K HA 0.420 4.737 4.320 -0.004 0.000 0.287 103 K C -0.726 175.939 176.600 0.109 0.000 1.062 103 K CA -0.738 55.589 56.287 0.066 0.000 0.934 103 K CB 0.412 32.940 32.500 0.046 0.000 1.027 103 K HN 0.336 nan 8.250 nan 0.000 0.478 104 L N 4.469 125.798 121.223 0.176 0.000 2.272 104 L HA 0.309 4.647 4.340 -0.004 0.000 0.289 104 L C -0.559 176.395 176.870 0.139 0.000 1.032 104 L CA 0.176 55.109 54.840 0.155 0.000 0.810 104 L CB 1.202 43.386 42.059 0.209 0.000 1.205 104 L HN 0.692 nan 8.230 nan 0.000 0.422 105 E N 4.800 125.070 120.200 0.118 0.000 2.202 105 E HA 0.394 4.741 4.350 -0.004 0.000 0.272 105 E C -1.061 175.600 176.600 0.102 0.000 0.951 105 E CA -0.820 55.664 56.400 0.140 0.000 0.813 105 E CB 1.472 31.295 29.700 0.204 0.000 1.151 105 E HN 0.651 nan 8.360 nan 0.000 0.398 106 I N 3.720 124.332 120.570 0.070 0.000 2.325 106 I HA 0.148 4.315 4.170 -0.004 0.000 0.291 106 I C 0.503 176.599 176.117 -0.034 0.000 1.019 106 I CA -0.282 61.016 61.300 -0.003 0.000 1.302 106 I CB 0.922 38.887 38.000 -0.057 0.000 1.401 106 I HN 0.291 nan 8.210 nan 0.000 0.485 107 K N 7.669 128.050 120.400 -0.032 0.000 2.349 107 K HA 0.268 4.585 4.320 -0.004 0.000 0.288 107 K C -0.317 176.106 176.600 -0.295 0.000 1.058 107 K CA -0.327 55.923 56.287 -0.061 0.000 0.953 107 K CB 0.691 33.224 32.500 0.056 0.000 0.997 107 K HN 0.574 nan 8.250 nan 0.000 0.477 108 R N 2.460 122.500 120.500 -0.767 0.000 2.902 108 R HA 0.459 4.796 4.340 -0.004 0.000 0.258 108 R C -0.957 175.145 176.300 -0.330 0.000 1.071 108 R CA -0.714 55.017 56.100 -0.614 0.000 1.024 108 R CB 1.542 31.334 30.300 -0.847 0.000 1.184 108 R HN 0.729 nan 8.270 nan 0.000 0.492 109 A N 1.904 124.642 122.820 -0.136 0.000 2.498 109 A HA 0.069 4.386 4.320 -0.004 0.000 0.239 109 A C -0.609 177.053 177.584 0.130 0.000 1.068 109 A CA -0.030 52.014 52.037 0.010 0.000 0.766 109 A CB -0.005 19.001 19.000 0.010 0.000 1.003 109 A HN 0.680 nan 8.150 nan 0.000 0.497 110 D N 0.684 121.213 120.400 0.215 0.000 2.488 110 D HA 0.406 5.044 4.640 -0.004 0.000 0.238 110 D C 0.157 176.613 176.300 0.259 0.000 1.138 110 D CA 1.649 55.833 54.000 0.307 0.000 0.873 110 D CB 0.751 41.676 40.800 0.208 0.000 1.183 110 D HN 0.763 nan 8.370 nan 0.000 0.458 111 A N 1.326 124.353 122.820 0.345 0.000 2.408 111 A HA 0.680 4.997 4.320 -0.004 0.000 0.295 111 A C -0.387 177.354 177.584 0.261 0.000 1.040 111 A CA -0.696 51.492 52.037 0.251 0.000 0.707 111 A CB 1.421 20.543 19.000 0.203 0.000 1.235 111 A HN 0.550 nan 8.150 nan 0.000 0.418 112 A N 3.848 126.768 122.820 0.167 0.000 2.371 112 A HA 0.729 5.046 4.320 -0.004 0.000 0.257 112 A C -2.242 175.346 177.584 0.007 0.000 1.089 112 A CA -1.245 50.843 52.037 0.086 0.000 0.794 112 A CB -0.302 18.743 19.000 0.076 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.488 113 P HA 0.245 nan 4.420 nan 0.000 0.274 113 P C -0.548 176.702 177.300 -0.083 0.000 1.231 113 P CA -0.008 63.033 63.100 -0.097 0.000 0.790 113 P CB 0.725 32.209 31.700 -0.360 0.000 0.951 114 T N 1.479 115.992 114.554 -0.068 0.000 2.744 114 T HA 0.338 4.685 4.350 -0.004 0.000 0.291 114 T C 0.087 174.718 174.700 -0.115 0.000 0.957 114 T CA -0.368 61.692 62.100 -0.067 0.000 1.002 114 T CB 0.503 69.356 68.868 -0.025 0.000 0.919 114 T HN 0.088 nan 8.240 nan 0.000 0.468 115 V N 3.284 123.138 119.914 -0.099 0.000 2.435 115 V HA 0.612 4.729 4.120 -0.004 0.000 0.290 115 V C 0.113 176.170 176.094 -0.061 0.000 1.030 115 V CA -0.659 61.576 62.300 -0.108 0.000 0.881 115 V CB 1.714 33.458 31.823 -0.131 0.000 0.983 115 V HN 0.940 nan 8.190 nan 0.000 0.445 116 S N 4.371 120.058 115.700 -0.022 0.000 2.536 116 S HA 0.717 5.184 4.470 -0.004 0.000 0.287 116 S C -0.703 173.801 174.600 -0.161 0.000 1.101 116 S CA -0.449 57.686 58.200 -0.107 0.000 0.950 116 S CB 2.028 65.195 63.200 -0.055 0.000 1.056 116 S HN 0.682 nan 8.310 nan 0.000 0.481 117 I N 2.319 122.709 120.570 -0.300 0.000 2.509 117 I HA 0.594 4.761 4.170 -0.004 0.000 0.293 117 I C -1.893 173.992 176.117 -0.387 0.000 1.020 117 I CA -1.070 60.157 61.300 -0.121 0.000 1.088 117 I CB 0.993 39.080 38.000 0.145 0.000 1.267 117 I HN 0.559 nan 8.210 nan 0.000 0.430 118 F N 7.563 127.592 119.950 0.132 0.000 2.445 118 F HA 0.499 5.024 4.527 -0.004 0.000 0.348 118 F C -2.247 173.486 175.800 -0.111 0.000 1.125 118 F CA -2.219 55.768 58.000 -0.022 0.000 0.983 118 F CB 1.048 40.043 39.000 -0.010 0.000 1.198 118 F HN 0.243 nan 8.300 nan 0.000 0.436 119 P HA 0.150 nan 4.420 nan 0.000 0.270 119 P C -2.477 174.691 177.300 -0.221 0.000 1.223 119 P CA -0.998 61.801 63.100 -0.501 0.000 0.785 119 P CB 0.028 31.171 31.700 -0.929 0.000 0.923 120 P HA 0.032 nan 4.420 nan 0.000 0.269 120 P C -0.147 177.042 177.300 -0.185 0.000 1.215 120 P CA 0.053 62.984 63.100 -0.283 0.000 0.780 120 P CB 0.154 31.546 31.700 -0.512 0.000 0.898 121 S N -0.041 115.576 115.700 -0.138 0.000 2.617 121 S HA 0.134 4.601 4.470 -0.004 0.000 0.269 121 S C 1.506 176.059 174.600 -0.079 0.000 1.292 121 S CA 0.180 58.325 58.200 -0.093 0.000 1.010 121 S CB 0.544 63.696 63.200 -0.080 0.000 0.944 121 S HN 0.504 nan 8.310 nan 0.000 0.536 122 S N 0.972 116.644 115.700 -0.048 0.000 2.383 122 S HA -0.218 4.250 4.470 -0.004 0.000 0.229 122 S C 1.432 176.012 174.600 -0.033 0.000 1.030 122 S CA 1.353 59.536 58.200 -0.028 0.000 1.002 122 S CB -0.908 62.283 63.200 -0.014 0.000 0.829 122 S HN 0.828 nan 8.310 nan 0.000 0.467 123 E N 0.888 121.063 120.200 -0.040 0.000 2.058 123 E HA -0.227 4.120 4.350 -0.004 0.000 0.194 123 E C 2.410 178.982 176.600 -0.047 0.000 0.997 123 E CA 1.468 57.844 56.400 -0.040 0.000 0.801 123 E CB -0.234 29.441 29.700 -0.043 0.000 0.746 123 E HN 0.739 nan 8.360 nan 0.000 0.450 124 Q N 0.550 120.311 119.800 -0.065 0.000 2.046 124 Q HA -0.143 4.194 4.340 -0.004 0.000 0.200 124 Q C 2.359 178.319 176.000 -0.066 0.000 0.975 124 Q CA 0.826 56.585 55.803 -0.074 0.000 0.836 124 Q CB 0.031 28.706 28.738 -0.104 0.000 0.896 124 Q HN 0.265 nan 8.270 nan 0.000 0.428 125 L N -0.195 120.986 121.223 -0.070 0.000 2.042 125 L HA -0.207 4.130 4.340 -0.004 0.000 0.210 125 L C 2.632 179.494 176.870 -0.013 0.000 1.076 125 L CA 1.634 56.448 54.840 -0.042 0.000 0.749 125 L CB -0.627 41.420 42.059 -0.019 0.000 0.893 125 L HN 0.301 nan 8.230 nan 0.000 0.432 126 T N -1.677 112.869 114.554 -0.014 0.000 2.929 126 T HA -0.121 4.226 4.350 -0.004 0.000 0.271 126 T C 1.777 176.472 174.700 -0.009 0.000 1.085 126 T CA 1.440 63.536 62.100 -0.006 0.000 1.125 126 T CB -0.020 68.844 68.868 -0.007 0.000 0.874 126 T HN 0.247 nan 8.240 nan 0.000 0.494 127 S N -0.703 114.987 115.700 -0.017 0.000 2.575 127 S HA 0.389 4.857 4.470 -0.004 0.000 0.215 127 S C 1.534 176.125 174.600 -0.014 0.000 0.966 127 S CA 0.514 58.704 58.200 -0.017 0.000 0.911 127 S CB 0.314 63.499 63.200 -0.024 0.000 0.780 127 S HN 0.776 nan 8.310 nan 0.000 0.514 128 G N 0.786 109.579 108.800 -0.011 0.000 2.176 128 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.232 128 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.232 128 G C 0.230 175.124 174.900 -0.009 0.000 0.986 128 G CA -0.316 44.783 45.100 -0.002 0.000 0.643 128 G HN 0.794 nan 8.290 nan 0.000 0.522 129 G N -0.726 108.056 108.800 -0.030 0.000 2.471 129 G HA2 0.876 4.834 3.960 -0.004 0.000 0.332 129 G HA3 0.876 4.834 3.960 -0.004 0.000 0.332 129 G C -0.367 174.476 174.900 -0.095 0.000 1.176 129 G CA -0.077 44.993 45.100 -0.049 0.000 0.949 129 G HN 1.666 nan 8.290 nan 0.000 0.488 130 A N 0.410 123.152 122.820 -0.130 0.000 2.547 130 A HA 0.682 4.999 4.320 -0.004 0.000 0.279 130 A C -0.382 177.051 177.584 -0.251 0.000 1.088 130 A CA -0.454 51.421 52.037 -0.270 0.000 0.796 130 A CB 1.129 19.900 19.000 -0.381 0.000 1.308 130 A HN 0.739 nan 8.150 nan 0.000 0.415 131 S N 0.895 116.449 115.700 -0.243 0.000 2.451 131 S HA 0.654 5.121 4.470 -0.004 0.000 0.301 131 S C -0.200 174.285 174.600 -0.192 0.000 1.116 131 S CA -0.543 57.542 58.200 -0.192 0.000 1.093 131 S CB 1.567 64.690 63.200 -0.129 0.000 1.017 131 S HN 0.687 nan 8.310 nan 0.000 0.482 132 V N 3.459 123.266 119.914 -0.177 0.000 2.459 132 V HA 0.522 4.639 4.120 -0.004 0.000 0.295 132 V C -0.417 175.753 176.094 0.127 0.000 1.029 132 V CA -0.695 61.589 62.300 -0.027 0.000 0.874 132 V CB 1.604 33.408 31.823 -0.033 0.000 0.985 132 V HN 0.665 nan 8.190 nan 0.000 0.438 133 V N 3.654 123.791 119.914 0.372 0.000 2.448 133 V HA 0.378 4.495 4.120 -0.004 0.000 0.295 133 V C -0.213 176.270 176.094 0.649 0.000 1.025 133 V CA -0.486 62.099 62.300 0.475 0.000 0.859 133 V CB 1.777 33.774 31.823 0.290 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.431 134 c N 6.784 125.745 118.600 0.602 0.000 2.281 134 c HA 0.684 5.251 4.570 -0.004 0.000 0.325 134 c C -0.557 173.722 174.090 0.314 0.000 1.282 134 c CA -0.678 55.825 56.329 0.289 0.000 1.640 134 c CB -0.302 42.120 42.510 -0.147 0.000 2.288 134 c HN 0.756 nan 8.230 nan 0.000 0.507 135 F N 7.072 127.116 119.950 0.157 0.000 2.444 135 F HA 0.764 5.288 4.527 -0.004 0.000 0.342 135 F C -1.103 174.733 175.800 0.060 0.000 1.121 135 F CA -1.140 56.948 58.000 0.146 0.000 0.997 135 F CB 0.972 40.156 39.000 0.306 0.000 1.130 135 F HN 0.372 nan 8.300 nan 0.000 0.454 136 L N 6.064 126.995 121.223 -0.486 0.000 2.298 136 L HA 0.413 4.750 4.340 -0.004 0.000 0.284 136 L C -0.634 175.900 176.870 -0.560 0.000 1.013 136 L CA -0.503 54.061 54.840 -0.459 0.000 0.824 136 L CB 1.147 42.976 42.059 -0.384 0.000 1.221 136 L HN 0.558 nan 8.230 nan 0.000 0.418 137 N N 3.135 121.556 118.700 -0.466 0.000 2.342 137 N HA 0.388 5.125 4.740 -0.004 0.000 0.293 137 N C -0.629 174.869 175.510 -0.020 0.000 1.026 137 N CA -0.304 52.517 53.050 -0.382 0.000 0.857 137 N CB 1.039 39.313 38.487 -0.354 0.000 1.256 137 N HN 0.427 nan 8.380 nan 0.000 0.484 138 N N 1.543 120.223 118.700 -0.035 0.000 2.726 138 N HA -0.213 4.525 4.740 -0.004 0.000 0.253 138 N C -1.213 174.331 175.510 0.057 0.000 1.059 138 N CA 0.819 53.855 53.050 -0.023 0.000 0.701 138 N CB -1.742 36.752 38.487 0.011 0.000 0.899 138 N HN 0.486 nan 8.380 nan 0.000 0.548 139 F N -1.493 118.472 119.950 0.025 0.000 2.575 139 F HA 0.832 5.357 4.527 -0.004 0.000 0.330 139 F C -0.355 175.606 175.800 0.268 0.000 1.056 139 F CA -1.359 56.654 58.000 0.021 0.000 0.964 139 F CB 1.327 40.165 39.000 -0.270 0.000 1.258 139 F HN 0.018 nan 8.300 nan 0.000 0.484 140 Y N 2.092 122.628 120.300 0.393 0.000 2.482 140 Y HA 0.519 5.066 4.550 -0.005 0.000 0.334 140 Y C -2.934 173.288 175.900 0.537 0.000 1.091 140 Y CA -2.349 56.012 58.100 0.434 0.000 1.027 140 Y CB 2.547 41.150 38.460 0.238 0.000 1.306 140 Y HN 0.518 nan 8.280 nan 0.000 0.446 141 P HA 0.129 nan 4.420 nan 0.000 0.277 141 P C -0.071 177.214 177.300 -0.025 0.000 1.271 141 P CA -0.176 62.448 63.100 -0.793 0.000 0.795 141 P CB 1.375 32.726 31.700 -0.581 0.000 1.101 142 K N -0.128 120.097 120.400 -0.291 0.000 2.103 142 K HA -0.167 4.151 4.320 -0.004 0.000 0.207 142 K C 0.392 177.070 176.600 0.129 0.000 1.048 142 K CA 1.092 57.195 56.287 -0.306 0.000 0.930 142 K CB -0.535 31.369 32.500 -0.993 0.000 0.716 142 K HN 0.423 nan 8.250 nan 0.000 0.444 143 D N 0.837 121.232 120.400 -0.008 0.000 2.451 143 D HA 0.082 4.719 4.640 -0.004 0.000 0.254 143 D C -0.871 175.549 176.300 0.199 0.000 1.204 143 D CA 0.623 54.644 54.000 0.035 0.000 0.896 143 D CB 0.217 40.980 40.800 -0.063 0.000 1.136 143 D HN 0.203 nan 8.370 nan 0.000 0.499 144 I N 2.874 123.596 120.570 0.254 0.000 2.787 144 I HA 0.284 4.452 4.170 -0.004 0.000 0.294 144 I C -1.479 174.718 176.117 0.134 0.000 1.365 144 I CA -0.789 60.601 61.300 0.149 0.000 1.029 144 I CB 1.574 39.489 38.000 -0.142 0.000 1.313 144 I HN 0.307 nan 8.210 nan 0.000 0.431 145 N N 5.494 124.208 118.700 0.024 0.000 2.342 145 N HA 0.650 5.387 4.740 -0.004 0.000 0.293 145 N C -1.589 173.881 175.510 -0.067 0.000 1.026 145 N CA -0.636 52.422 53.050 0.014 0.000 0.857 145 N CB 2.589 41.082 38.487 0.010 0.000 1.256 145 N HN 0.119 nan 8.380 nan 0.000 0.484 146 V N 1.681 121.554 119.914 -0.068 0.000 2.409 146 V HA 0.360 4.477 4.120 -0.004 0.000 0.291 146 V C -0.206 175.810 176.094 -0.129 0.000 1.020 146 V CA -0.717 61.486 62.300 -0.162 0.000 0.848 146 V CB 1.363 33.062 31.823 -0.207 0.000 0.990 146 V HN 0.603 nan 8.190 nan 0.000 0.430 147 K N 3.930 124.221 120.400 -0.182 0.000 2.206 147 K HA 0.448 4.765 4.320 -0.004 0.000 0.264 147 K C -1.527 174.960 176.600 -0.189 0.000 0.967 147 K CA -0.550 55.678 56.287 -0.099 0.000 0.844 147 K CB 1.183 33.647 32.500 -0.059 0.000 1.099 147 K HN 0.614 nan 8.250 nan 0.000 0.441 148 W N 3.566 124.866 121.300 -0.000 0.000 2.390 148 W HA 0.358 5.015 4.660 -0.004 0.000 0.312 148 W C -0.178 176.324 176.519 -0.029 0.000 1.123 148 W CA -0.561 56.786 57.345 0.003 0.000 1.202 148 W CB 1.350 30.828 29.460 0.029 0.000 1.251 148 W HN 0.259 nan 8.180 nan 0.000 0.511 149 K N 4.289 124.809 120.400 0.200 0.000 2.413 149 K HA 0.526 4.843 4.320 -0.004 0.000 0.257 149 K C -0.920 175.666 176.600 -0.024 0.000 0.946 149 K CA -0.700 55.618 56.287 0.052 0.000 0.823 149 K CB 1.738 34.227 32.500 -0.017 0.000 1.109 149 K HN 0.355 nan 8.250 nan 0.000 0.427 150 I N 2.993 123.477 120.570 -0.143 0.000 2.355 150 I HA 0.096 4.263 4.170 -0.004 0.000 0.288 150 I C -0.409 175.459 176.117 -0.414 0.000 0.999 150 I CA -0.443 60.620 61.300 -0.396 0.000 1.163 150 I CB 1.487 39.223 38.000 -0.440 0.000 1.316 150 I HN 0.672 nan 8.210 nan 0.000 0.454 151 D N 5.501 125.651 120.400 -0.416 0.000 2.737 151 D HA -0.206 4.432 4.640 -0.004 0.000 0.233 151 D C 1.179 177.385 176.300 -0.156 0.000 1.155 151 D CA 1.722 55.580 54.000 -0.236 0.000 0.667 151 D CB -0.818 39.901 40.800 -0.136 0.000 1.060 151 D HN 1.129 nan 8.370 nan 0.000 0.427 152 G N -1.743 106.969 108.800 -0.146 0.000 2.234 152 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.260 152 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.260 152 G C 0.457 175.311 174.900 -0.077 0.000 0.987 152 G CA 0.497 45.541 45.100 -0.093 0.000 0.625 152 G HN 0.584 nan 8.290 nan 0.000 0.532 153 S N 0.693 116.333 115.700 -0.099 0.000 2.480 153 S HA 0.484 4.951 4.470 -0.004 0.000 0.286 153 S C 0.149 174.717 174.600 -0.052 0.000 1.180 153 S CA -0.474 57.682 58.200 -0.073 0.000 1.075 153 S CB 1.878 65.026 63.200 -0.087 0.000 0.996 153 S HN 0.475 nan 8.310 nan 0.000 0.487 154 E N 1.648 121.837 120.200 -0.019 0.000 2.452 154 E HA 0.056 4.403 4.350 -0.004 0.000 0.261 154 E C -0.067 176.546 176.600 0.022 0.000 0.987 154 E CA 0.014 56.424 56.400 0.017 0.000 0.926 154 E CB 0.443 30.155 29.700 0.019 0.000 0.934 154 E HN 0.354 nan 8.360 nan 0.000 0.452 155 R N 3.305 123.846 120.500 0.068 0.000 2.476 155 R HA 0.143 4.481 4.340 -0.004 0.000 0.305 155 R C -0.065 176.293 176.300 0.096 0.000 0.965 155 R CA -0.098 56.035 56.100 0.054 0.000 0.867 155 R CB 0.999 31.314 30.300 0.025 0.000 1.176 155 R HN 0.605 nan 8.270 nan 0.000 0.447 156 Q N 1.691 121.529 119.800 0.064 0.000 2.442 156 Q HA 0.236 4.573 4.340 -0.004 0.000 0.228 156 Q C -0.275 175.755 176.000 0.050 0.000 0.902 156 Q CA -0.045 55.804 55.803 0.077 0.000 0.933 156 Q CB 0.435 29.211 28.738 0.063 0.000 1.071 156 Q HN 0.535 nan 8.270 nan 0.000 0.562 157 N N 0.664 119.379 118.700 0.025 0.000 2.492 157 N HA 0.148 4.886 4.740 -0.004 0.000 0.260 157 N C 0.659 176.161 175.510 -0.013 0.000 1.215 157 N CA 1.230 54.287 53.050 0.012 0.000 0.923 157 N CB 0.818 39.311 38.487 0.010 0.000 1.092 157 N HN 0.415 nan 8.380 nan 0.000 0.448 158 G N -0.370 108.422 108.800 -0.012 0.000 2.143 158 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.248 158 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.248 158 G C -0.327 174.534 174.900 -0.066 0.000 0.991 158 G CA 0.204 45.282 45.100 -0.037 0.000 0.689 158 G HN 0.464 nan 8.290 nan 0.000 0.522 159 V N 0.615 120.510 119.914 -0.032 0.000 2.427 159 V HA 0.740 4.858 4.120 -0.004 0.000 0.286 159 V C 0.096 176.223 176.094 0.055 0.000 1.034 159 V CA -0.741 61.553 62.300 -0.010 0.000 0.893 159 V CB 1.660 33.528 31.823 0.075 0.000 0.982 159 V HN 0.234 nan 8.190 nan 0.000 0.452 160 L N 5.189 126.451 121.223 0.065 0.000 2.376 160 L HA 0.572 4.909 4.340 -0.004 0.000 0.275 160 L C -0.267 176.667 176.870 0.107 0.000 0.987 160 L CA -0.160 54.730 54.840 0.083 0.000 0.828 160 L CB 1.833 43.925 42.059 0.055 0.000 1.249 160 L HN 0.527 nan 8.230 nan 0.000 0.409 161 N N 1.471 120.246 118.700 0.124 0.000 2.405 161 N HA 0.733 5.470 4.740 -0.004 0.000 0.299 161 N C -0.982 174.605 175.510 0.128 0.000 1.075 161 N CA -0.408 52.687 53.050 0.075 0.000 0.884 161 N CB 2.164 40.712 38.487 0.102 0.000 1.194 161 N HN 0.451 nan 8.380 nan 0.000 0.491 162 S N 0.636 116.331 115.700 -0.007 0.000 2.537 162 S HA 0.552 5.020 4.470 -0.004 0.000 0.270 162 S C -1.755 172.900 174.600 0.091 0.000 1.142 162 S CA -0.722 57.599 58.200 0.200 0.000 0.870 162 S CB 0.715 64.016 63.200 0.169 0.000 1.112 162 S HN 0.403 nan 8.310 nan 0.000 0.466 163 W N 2.543 123.928 121.300 0.142 0.000 2.639 163 W HA 0.372 5.029 4.660 -0.005 0.000 0.347 163 W C 0.677 177.296 176.519 0.168 0.000 1.067 163 W CA -0.748 56.699 57.345 0.170 0.000 1.218 163 W CB 1.701 31.237 29.460 0.127 0.000 1.393 163 W HN 0.813 nan 8.180 nan 0.000 0.557 164 T N -1.099 113.688 114.554 0.388 0.000 2.766 164 T HA 0.088 4.435 4.350 -0.004 0.000 0.295 164 T C 0.119 175.020 174.700 0.335 0.000 1.024 164 T CA -0.584 61.690 62.100 0.289 0.000 1.018 164 T CB 0.964 69.957 68.868 0.208 0.000 1.002 164 T HN 0.175 nan 8.240 nan 0.000 0.532 165 D N 0.716 121.246 120.400 0.216 0.000 2.357 165 D HA 0.083 4.721 4.640 -0.004 0.000 0.242 165 D C 0.417 176.763 176.300 0.076 0.000 1.153 165 D CA -0.107 54.005 54.000 0.188 0.000 0.918 165 D CB 0.467 41.334 40.800 0.112 0.000 1.181 165 D HN 0.690 nan 8.370 nan 0.000 0.435 166 Q N 0.986 120.764 119.800 -0.037 0.000 2.286 166 Q HA -0.068 4.269 4.340 -0.004 0.000 0.290 166 Q C -0.630 175.230 176.000 -0.235 0.000 1.049 166 Q CA -0.115 55.415 55.803 -0.456 0.000 0.923 166 Q CB 0.449 28.951 28.738 -0.395 0.000 1.183 166 Q HN 0.254 nan 8.270 nan 0.000 0.383 167 D N 1.665 121.906 120.400 -0.265 0.000 2.472 167 D HA -0.072 4.566 4.640 -0.004 0.000 0.248 167 D C 0.938 177.180 176.300 -0.097 0.000 1.174 167 D CA 0.731 54.651 54.000 -0.133 0.000 0.883 167 D CB 0.778 41.506 40.800 -0.119 0.000 1.149 167 D HN 0.605 nan 8.370 nan 0.000 0.488 168 S N 3.722 119.392 115.700 -0.050 0.000 2.442 168 S HA -0.157 4.310 4.470 -0.004 0.000 0.236 168 S C 1.481 176.064 174.600 -0.027 0.000 1.007 168 S CA 0.658 58.842 58.200 -0.028 0.000 0.965 168 S CB 0.022 63.219 63.200 -0.005 0.000 0.773 168 S HN 0.404 nan 8.310 nan 0.000 0.504 169 K N 1.217 121.597 120.400 -0.034 0.000 2.190 169 K HA 0.088 4.405 4.320 -0.004 0.000 0.202 169 K C 1.063 177.637 176.600 -0.043 0.000 1.045 169 K CA 1.372 57.642 56.287 -0.028 0.000 0.976 169 K CB -0.161 32.328 32.500 -0.018 0.000 0.849 169 K HN 0.667 nan 8.250 nan 0.000 0.468 170 D N -1.230 119.134 120.400 -0.059 0.000 2.503 170 D HA 0.086 4.723 4.640 -0.004 0.000 0.218 170 D C -0.152 176.081 176.300 -0.111 0.000 1.183 170 D CA 0.027 53.985 54.000 -0.070 0.000 0.827 170 D CB 0.541 41.313 40.800 -0.048 0.000 1.034 170 D HN -0.109 nan 8.370 nan 0.000 0.510 171 S N -0.873 114.742 115.700 -0.142 0.000 3.228 171 S HA -0.180 4.287 4.470 -0.004 0.000 0.282 171 S C 0.643 175.089 174.600 -0.257 0.000 1.286 171 S CA 1.133 59.208 58.200 -0.209 0.000 1.066 171 S CB -2.542 60.526 63.200 -0.220 0.000 1.277 171 S HN 0.847 nan 8.310 nan 0.000 0.661 172 T N -0.826 113.601 114.554 -0.212 0.000 2.847 172 T HA 0.682 5.029 4.350 -0.004 0.000 0.279 172 T C -0.197 174.253 174.700 -0.416 0.000 0.984 172 T CA -0.402 61.590 62.100 -0.180 0.000 0.988 172 T CB 0.779 69.591 68.868 -0.094 0.000 1.040 172 T HN 0.197 nan 8.240 nan 0.000 0.528 173 Y N -0.657 119.441 120.300 -0.338 0.000 2.549 173 Y HA 0.629 5.177 4.550 -0.005 0.000 0.339 173 Y C 0.552 176.006 175.900 -0.743 0.000 1.053 173 Y CA -0.839 56.976 58.100 -0.475 0.000 1.105 173 Y CB 2.540 40.700 38.460 -0.500 0.000 1.258 173 Y HN 0.780 nan 8.280 nan 0.000 0.478 174 S N 2.093 117.711 115.700 -0.136 0.000 2.599 174 S HA 0.831 5.298 4.470 -0.004 0.000 0.294 174 S C -1.162 173.524 174.600 0.143 0.000 1.094 174 S CA -0.844 57.346 58.200 -0.018 0.000 0.931 174 S CB 1.832 65.104 63.200 0.119 0.000 1.093 174 S HN 0.574 nan 8.310 nan 0.000 0.488 175 M N 0.021 119.694 119.600 0.122 0.000 2.520 175 M HA 0.768 5.245 4.480 -0.004 0.000 0.280 175 M C -1.083 175.246 176.300 0.048 0.000 1.232 175 M CA -0.607 54.623 55.300 -0.116 0.000 0.892 175 M CB 1.696 33.782 32.600 -0.857 0.000 1.728 175 M HN 0.465 nan 8.290 nan 0.000 0.475 176 S N 0.514 116.240 115.700 0.043 0.000 2.536 176 S HA 0.875 5.343 4.470 -0.004 0.000 0.298 176 S C -0.832 173.798 174.600 0.049 0.000 1.083 176 S CA -0.596 57.698 58.200 0.157 0.000 0.995 176 S CB 1.758 65.076 63.200 0.198 0.000 1.058 176 S HN 1.012 nan 8.310 nan 0.000 0.488 177 S N 1.386 117.182 115.700 0.159 0.000 2.552 177 S HA 0.654 5.121 4.470 -0.004 0.000 0.314 177 S C -0.951 173.894 174.600 0.409 0.000 1.099 177 S CA -0.436 57.923 58.200 0.264 0.000 1.070 177 S CB 0.816 64.212 63.200 0.326 0.000 0.998 177 S HN 0.799 nan 8.310 nan 0.000 0.474 178 T N 5.367 120.061 114.554 0.232 0.000 2.786 178 T HA 0.424 4.772 4.350 -0.004 0.000 0.283 178 T C -0.834 173.808 174.700 -0.097 0.000 0.992 178 T CA -0.412 61.743 62.100 0.092 0.000 0.954 178 T CB 0.960 69.851 68.868 0.038 0.000 0.934 178 T HN 0.535 nan 8.240 nan 0.000 0.440 179 L N 4.280 125.278 121.223 -0.375 0.000 2.257 179 L HA 0.557 4.895 4.340 -0.004 0.000 0.290 179 L C -0.185 176.504 176.870 -0.302 0.000 1.044 179 L CA 0.146 54.658 54.840 -0.547 0.000 0.810 179 L CB 0.855 42.200 42.059 -1.191 0.000 1.193 179 L HN 0.541 nan 8.230 nan 0.000 0.425 180 T N 6.741 121.183 114.554 -0.187 0.000 2.767 180 T HA 0.686 5.033 4.350 -0.004 0.000 0.284 180 T C -0.248 174.404 174.700 -0.080 0.000 0.973 180 T CA -0.220 61.809 62.100 -0.118 0.000 0.996 180 T CB 0.672 69.494 68.868 -0.076 0.000 0.927 180 T HN 0.481 nan 8.240 nan 0.000 0.456 181 L N 1.967 123.154 121.223 -0.061 0.000 2.359 181 L HA 0.628 4.966 4.340 -0.004 0.000 0.256 181 L C 0.814 177.689 176.870 0.010 0.000 1.026 181 L CA -1.291 53.553 54.840 0.006 0.000 0.828 181 L CB 2.172 44.279 42.059 0.081 0.000 1.406 181 L HN 0.653 nan 8.230 nan 0.000 0.413 182 T N -3.080 111.501 114.554 0.045 0.000 2.868 182 T HA 0.140 4.487 4.350 -0.004 0.000 0.292 182 T C 0.883 175.633 174.700 0.084 0.000 1.028 182 T CA -0.420 61.706 62.100 0.044 0.000 1.059 182 T CB 1.209 70.104 68.868 0.045 0.000 0.991 182 T HN 0.727 nan 8.240 nan 0.000 0.531 183 K N 0.564 121.004 120.400 0.068 0.000 2.032 183 K HA -0.203 4.114 4.320 -0.004 0.000 0.209 183 K C 1.439 178.136 176.600 0.161 0.000 1.048 183 K CA 2.043 58.403 56.287 0.122 0.000 0.927 183 K CB -0.394 32.151 32.500 0.074 0.000 0.712 183 K HN 0.655 nan 8.250 nan 0.000 0.441 184 D N 0.812 121.271 120.400 0.098 0.000 2.123 184 D HA -0.156 4.481 4.640 -0.004 0.000 0.196 184 D C 1.824 178.173 176.300 0.082 0.000 0.992 184 D CA 1.275 55.318 54.000 0.072 0.000 0.833 184 D CB -0.125 40.700 40.800 0.043 0.000 0.954 184 D HN 0.396 nan 8.370 nan 0.000 0.455 185 E N -0.660 119.609 120.200 0.115 0.000 2.077 185 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 185 E C 1.971 178.726 176.600 0.259 0.000 0.989 185 E CA 0.619 57.113 56.400 0.157 0.000 0.800 185 E CB -0.168 29.629 29.700 0.162 0.000 0.746 185 E HN 0.333 nan 8.360 nan 0.000 0.452 186 Y N 1.843 122.230 120.300 0.145 0.000 2.181 186 Y HA -0.177 4.371 4.550 -0.004 0.000 0.288 186 Y C 1.632 177.662 175.900 0.217 0.000 1.146 186 Y CA 1.607 59.826 58.100 0.198 0.000 1.164 186 Y CB 0.080 38.569 38.460 0.048 0.000 0.982 186 Y HN -0.031 nan 8.280 nan 0.000 0.515 187 E N -0.316 119.903 120.200 0.031 0.000 2.482 187 E HA -0.075 4.272 4.350 -0.004 0.000 0.196 187 E C 1.822 178.363 176.600 -0.098 0.000 1.047 187 E CA 0.116 56.468 56.400 -0.080 0.000 0.869 187 E CB -0.012 29.697 29.700 0.016 0.000 0.836 187 E HN 0.483 nan 8.360 nan 0.000 0.520 188 R N 0.158 120.584 120.500 -0.123 0.000 2.310 188 R HA 0.067 4.405 4.340 -0.004 0.000 0.202 188 R C 0.314 176.272 176.300 -0.569 0.000 0.933 188 R CA 0.421 56.333 56.100 -0.313 0.000 1.054 188 R CB 0.298 30.385 30.300 -0.355 0.000 0.985 188 R HN 0.148 nan 8.270 nan 0.000 0.489 189 H N -1.970 117.072 119.070 -0.048 0.000 2.894 189 H HA 0.141 4.694 4.556 -0.005 0.000 0.368 189 H C -0.030 175.230 175.328 -0.113 0.000 1.181 189 H CA -0.678 55.301 56.048 -0.114 0.000 1.146 189 H CB 1.979 31.620 29.762 -0.201 0.000 1.839 189 H HN -0.144 nan 8.280 nan 0.000 0.557 190 N N -0.162 118.517 118.700 -0.035 0.000 2.646 190 N HA -0.072 4.666 4.740 -0.004 0.000 0.214 190 N C 0.046 175.502 175.510 -0.091 0.000 1.042 190 N CA 0.283 53.316 53.050 -0.027 0.000 0.925 190 N CB 0.567 39.038 38.487 -0.026 0.000 1.383 190 N HN 0.330 nan 8.380 nan 0.000 0.439 191 S N -0.310 115.236 115.700 -0.257 0.000 2.489 191 S HA 0.346 4.813 4.470 -0.004 0.000 0.277 191 S C -1.513 172.719 174.600 -0.613 0.000 1.230 191 S CA -0.455 57.564 58.200 -0.302 0.000 1.053 191 S CB -0.181 62.900 63.200 -0.199 0.000 0.955 191 S HN 0.247 nan 8.310 nan 0.000 0.488 192 Y N 2.696 122.743 120.300 -0.423 0.000 2.331 192 Y HA 0.438 4.986 4.550 -0.004 0.000 0.334 192 Y C 0.428 176.209 175.900 -0.199 0.000 0.960 192 Y CA -0.629 57.262 58.100 -0.348 0.000 1.130 192 Y CB 2.297 40.384 38.460 -0.622 0.000 1.164 192 Y HN 0.515 nan 8.280 nan 0.000 0.458 193 T N 3.058 117.681 114.554 0.114 0.000 2.921 193 T HA 0.484 4.831 4.350 -0.004 0.000 0.297 193 T C -1.001 173.640 174.700 -0.099 0.000 1.013 193 T CA -0.707 61.398 62.100 0.009 0.000 0.990 193 T CB 0.530 69.369 68.868 -0.049 0.000 1.023 193 T HN 0.746 nan 8.240 nan 0.000 0.447 194 c N 2.161 120.557 118.600 -0.340 0.000 2.417 194 c HA 0.831 5.399 4.570 -0.004 0.000 0.324 194 c C -0.397 173.475 174.090 -0.365 0.000 1.240 194 c CA -0.933 55.006 56.329 -0.651 0.000 1.632 194 c CB 0.470 42.279 42.510 -1.168 0.000 2.241 194 c HN 0.906 nan 8.230 nan 0.000 0.499 195 E N 1.745 121.752 120.200 -0.321 0.000 2.165 195 E HA 0.584 4.931 4.350 -0.004 0.000 0.266 195 E C -0.637 175.837 176.600 -0.210 0.000 0.889 195 E CA -0.353 55.923 56.400 -0.207 0.000 0.756 195 E CB 2.058 31.674 29.700 -0.139 0.000 1.131 195 E HN 0.943 nan 8.360 nan 0.000 0.411 196 A N 2.979 125.685 122.820 -0.190 0.000 2.258 196 A HA 0.421 4.738 4.320 -0.004 0.000 0.316 196 A C -0.205 177.303 177.584 -0.126 0.000 1.279 196 A CA -0.542 51.381 52.037 -0.190 0.000 0.876 196 A CB 0.634 19.487 19.000 -0.244 0.000 1.170 196 A HN 0.474 nan 8.150 nan 0.000 0.520 197 T N 3.462 117.960 114.554 -0.093 0.000 2.744 197 T HA 0.458 4.805 4.350 -0.004 0.000 0.291 197 T C -0.437 174.268 174.700 0.008 0.000 0.957 197 T CA 0.065 62.140 62.100 -0.042 0.000 1.002 197 T CB 0.175 69.020 68.868 -0.038 0.000 0.919 197 T HN 0.714 nan 8.240 nan 0.000 0.468 198 H N 1.904 120.911 119.070 -0.104 0.000 2.961 198 H HA 0.286 4.840 4.556 -0.004 0.000 0.371 198 H C 0.206 175.505 175.328 -0.049 0.000 1.190 198 H CA -0.858 55.132 56.048 -0.096 0.000 1.138 198 H CB 1.621 31.302 29.762 -0.135 0.000 1.816 198 H HN 0.312 nan 8.280 nan 0.000 0.551 199 K N 1.167 121.271 120.400 -0.492 0.000 2.442 199 K HA -0.058 4.259 4.320 -0.004 0.000 0.198 199 K C 1.697 178.199 176.600 -0.163 0.000 1.042 199 K CA 1.298 57.414 56.287 -0.284 0.000 0.958 199 K CB -0.293 32.040 32.500 -0.279 0.000 0.766 199 K HN 0.691 nan 8.250 nan 0.000 0.474 200 T N -2.504 111.986 114.554 -0.108 0.000 2.962 200 T HA -0.016 4.331 4.350 -0.004 0.000 0.270 200 T C 1.067 175.798 174.700 0.053 0.000 1.088 200 T CA 0.373 62.516 62.100 0.071 0.000 1.127 200 T CB 0.124 69.149 68.868 0.262 0.000 0.883 200 T HN -0.022 nan 8.240 nan 0.000 0.493 201 S N -0.667 115.055 115.700 0.036 0.000 2.546 201 S HA 0.449 4.917 4.470 -0.004 0.000 0.272 201 S C 0.695 175.294 174.600 -0.002 0.000 1.140 201 S CA -0.269 57.942 58.200 0.018 0.000 0.920 201 S CB 1.821 65.035 63.200 0.023 0.000 1.083 201 S HN 0.213 nan 8.310 nan 0.000 0.476 202 T N 2.258 116.807 114.554 -0.008 0.000 2.995 202 T HA 0.070 4.417 4.350 -0.004 0.000 0.269 202 T C 0.688 175.378 174.700 -0.016 0.000 1.091 202 T CA 1.296 63.388 62.100 -0.015 0.000 1.128 202 T CB -0.402 68.458 68.868 -0.013 0.000 0.891 202 T HN 0.729 nan 8.240 nan 0.000 0.492 203 S N 2.638 118.329 115.700 -0.014 0.000 2.489 203 S HA 0.654 5.121 4.470 -0.004 0.000 0.291 203 S C -2.816 171.769 174.600 -0.025 0.000 1.151 203 S CA -1.540 56.648 58.200 -0.019 0.000 1.082 203 S CB 1.566 64.755 63.200 -0.017 0.000 1.019 203 S HN 0.208 nan 8.310 nan 0.000 0.492 204 P HA 0.314 nan 4.420 nan 0.000 0.271 204 P C -0.694 176.571 177.300 -0.057 0.000 1.218 204 P CA -0.481 62.589 63.100 -0.052 0.000 0.780 204 P CB 0.410 32.071 31.700 -0.064 0.000 0.901 205 I N 1.902 122.428 120.570 -0.073 0.000 2.396 205 I HA 0.155 4.322 4.170 -0.004 0.000 0.289 205 I C 0.246 176.304 176.117 -0.098 0.000 1.056 205 I CA -0.548 60.706 61.300 -0.078 0.000 1.365 205 I CB 0.848 38.797 38.000 -0.086 0.000 1.407 205 I HN 0.001 nan 8.210 nan 0.000 0.509 206 V N 7.118 126.983 119.914 -0.080 0.000 2.417 206 V HA 0.455 4.573 4.120 -0.004 0.000 0.291 206 V C -0.004 176.046 176.094 -0.073 0.000 1.024 206 V CA -0.793 61.455 62.300 -0.087 0.000 0.861 206 V CB 1.598 33.380 31.823 -0.067 0.000 0.985 206 V HN 0.548 nan 8.190 nan 0.000 0.436 207 K N 2.855 123.203 120.400 -0.086 0.000 2.397 207 K HA 0.751 5.068 4.320 -0.004 0.000 0.253 207 K C -0.940 175.657 176.600 -0.005 0.000 0.932 207 K CA -0.363 55.898 56.287 -0.043 0.000 0.795 207 K CB 2.302 34.771 32.500 -0.053 0.000 1.159 207 K HN 0.711 nan 8.250 nan 0.000 0.424 208 S N 1.895 117.622 115.700 0.046 0.000 2.595 208 S HA 0.765 5.232 4.470 -0.004 0.000 0.281 208 S C -0.969 173.749 174.600 0.197 0.000 1.117 208 S CA -0.886 57.355 58.200 0.068 0.000 0.873 208 S CB 1.168 64.370 63.200 0.002 0.000 1.108 208 S HN 0.522 nan 8.310 nan 0.000 0.477 209 F N -0.602 119.424 119.950 0.128 0.000 2.643 209 F HA 0.737 5.262 4.527 -0.004 0.000 0.314 209 F C -1.217 174.685 175.800 0.169 0.000 1.096 209 F CA -0.977 57.099 58.000 0.126 0.000 0.953 209 F CB 1.164 40.239 39.000 0.124 0.000 1.345 209 F HN 0.328 nan 8.300 nan 0.000 0.468 210 N N 1.706 120.591 118.700 0.307 0.000 2.372 210 N HA 0.298 5.036 4.740 -0.004 0.000 0.285 210 N C 0.416 176.137 175.510 0.351 0.000 1.008 210 N CA -0.686 52.479 53.050 0.192 0.000 0.880 210 N CB 2.478 41.030 38.487 0.107 0.000 1.239 210 N HN 0.836 nan 8.380 nan 0.000 0.484 211 R N 1.606 122.288 120.500 0.302 0.000 2.127 211 R HA -0.025 4.312 4.340 -0.004 0.000 0.238 211 R C 0.226 176.624 176.300 0.164 0.000 1.134 211 R CA 1.198 57.463 56.100 0.275 0.000 0.975 211 R CB 0.132 30.472 30.300 0.067 0.000 0.865 211 R HN 0.433 nan 8.270 nan 0.000 0.447 212 N N 1.846 120.615 118.700 0.115 0.000 2.567 212 N HA -0.062 4.675 4.740 -0.004 0.000 0.195 212 N C -0.844 174.720 175.510 0.090 0.000 1.242 212 N CA 0.560 53.657 53.050 0.079 0.000 0.884 212 N CB 0.052 38.568 38.487 0.050 0.000 1.007 212 N HN 0.247 nan 8.380 nan 0.000 0.450 213 E N -0.355 119.923 120.200 0.131 0.000 3.439 213 E HA -0.235 4.112 4.350 -0.004 0.000 0.149 213 E C -0.163 176.494 176.600 0.095 0.000 1.846 213 E CA 0.115 56.586 56.400 0.118 0.000 0.770 213 E CB -1.446 28.303 29.700 0.082 0.000 1.082 213 E HN 0.430 nan 8.360 nan 0.000 0.357 214 C N 0.000 119.368 119.300 0.113 0.000 2.653 214 C HA 0.000 4.457 4.460 -0.004 0.000 0.325 214 C CA 0.000 59.068 59.018 0.084 0.000 1.963 214 C CB 0.000 27.778 27.740 0.063 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568