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 1mf2_1_M DATA FIRST_RESID 1 DATA SEQUENCE DTVLTQSPAS LAVSLGQRAT IScRASYYGK SFMNWFQQKP GQPPKLLIYA DATA SEQUENCE ASNQGSGVPA RFSGSGSGTD FSLHIHPMEE DDSAMYFcQQ SKEVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 T N 1.049 115.581 114.554 -0.037 0.000 2.728 2 T HA 0.413 4.783 4.350 0.033 0.000 0.296 2 T C 0.121 174.816 174.700 -0.008 0.000 0.940 2 T CA -0.350 61.733 62.100 -0.029 0.000 1.013 2 T CB 0.634 69.469 68.868 -0.055 0.000 0.912 2 T HN 0.052 nan 8.240 nan 0.000 0.484 3 V N 6.063 125.984 119.914 0.011 0.000 2.465 3 V HA 0.357 4.497 4.120 0.033 0.000 0.279 3 V C 0.166 176.282 176.094 0.037 0.000 1.045 3 V CA -0.630 61.688 62.300 0.030 0.000 0.938 3 V CB 0.997 32.842 31.823 0.036 0.000 0.986 3 V HN 0.711 nan 8.190 nan 0.000 0.467 4 L N 4.722 125.974 121.223 0.048 0.000 2.296 4 L HA 0.554 4.914 4.340 0.033 0.000 0.286 4 L C 0.013 176.932 176.870 0.082 0.000 1.023 4 L CA -0.171 54.701 54.840 0.053 0.000 0.812 4 L CB 1.840 43.914 42.059 0.025 0.000 1.223 4 L HN 0.576 nan 8.230 nan 0.000 0.421 5 T N 2.668 117.275 114.554 0.088 0.000 2.809 5 T HA 0.362 4.731 4.350 0.033 0.000 0.284 5 T C -0.378 174.394 174.700 0.121 0.000 0.992 5 T CA -0.618 61.541 62.100 0.100 0.000 0.957 5 T CB 1.518 70.435 68.868 0.083 0.000 0.942 5 T HN 0.471 nan 8.240 nan 0.000 0.439 6 Q N 1.721 121.604 119.800 0.139 0.000 2.214 6 Q HA 0.723 5.083 4.340 0.033 0.000 0.251 6 Q C -0.505 175.575 176.000 0.133 0.000 0.936 6 Q CA -0.854 55.050 55.803 0.168 0.000 0.894 6 Q CB 1.626 30.486 28.738 0.202 0.000 1.252 6 Q HN 0.784 nan 8.270 nan 0.000 0.448 7 S N 0.625 116.406 115.700 0.134 0.000 2.566 7 S HA 0.566 5.056 4.470 0.033 0.000 0.273 7 S C -2.767 171.880 174.600 0.079 0.000 1.157 7 S CA -1.260 56.997 58.200 0.094 0.000 0.938 7 S CB 1.920 65.168 63.200 0.079 0.000 1.087 7 S HN 0.367 nan 8.310 nan 0.000 0.474 8 P HA 0.465 nan 4.420 nan 0.000 0.293 8 P C 0.686 178.020 177.300 0.057 0.000 1.304 8 P CA -0.478 62.653 63.100 0.051 0.000 0.767 8 P CB 0.717 32.438 31.700 0.035 0.000 1.247 9 A N -0.565 122.283 122.820 0.046 0.000 1.930 9 A HA 0.089 4.429 4.320 0.033 0.000 0.215 9 A C 1.392 178.996 177.584 0.033 0.000 1.176 9 A CA 1.375 53.438 52.037 0.044 0.000 0.632 9 A CB -0.689 18.333 19.000 0.037 0.000 0.819 9 A HN 0.564 nan 8.150 nan 0.000 0.445 10 S N -2.123 113.593 115.700 0.026 0.000 2.595 10 S HA 0.763 5.252 4.470 0.033 0.000 0.281 10 S C -1.051 173.568 174.600 0.031 0.000 1.117 10 S CA -0.565 57.650 58.200 0.025 0.000 0.873 10 S CB 1.089 64.288 63.200 -0.000 0.000 1.108 10 S HN 0.277 nan 8.310 nan 0.000 0.477 11 L N 1.263 122.513 121.223 0.044 0.000 2.223 11 L HA 0.993 5.353 4.340 0.033 0.000 0.243 11 L C -1.137 175.776 176.870 0.073 0.000 1.105 11 L CA -0.748 54.120 54.840 0.046 0.000 0.943 11 L CB 2.014 44.095 42.059 0.036 0.000 1.542 11 L HN 0.821 nan 8.230 nan 0.000 0.437 12 A N 0.565 123.431 122.820 0.078 0.000 2.475 12 A HA 0.601 4.940 4.320 0.033 0.000 0.300 12 A C -1.798 175.836 177.584 0.084 0.000 1.089 12 A CA -0.333 51.776 52.037 0.120 0.000 0.948 12 A CB 0.457 19.562 19.000 0.175 0.000 1.508 12 A HN 0.211 nan 8.150 nan 0.000 0.385 13 V N 1.322 121.270 119.914 0.057 0.000 2.581 13 V HA 0.635 4.775 4.120 0.033 0.000 0.303 13 V C 0.792 176.896 176.094 0.016 0.000 1.041 13 V CA -0.590 61.728 62.300 0.029 0.000 0.907 13 V CB 2.045 33.871 31.823 0.005 0.000 0.994 13 V HN 0.837 nan 8.190 nan 0.000 0.442 14 S N 3.339 119.045 115.700 0.009 0.000 2.601 14 S HA 0.474 4.963 4.470 0.033 0.000 0.271 14 S C -0.213 174.373 174.600 -0.023 0.000 1.305 14 S CA -0.532 57.662 58.200 -0.010 0.000 1.022 14 S CB 0.705 63.904 63.200 -0.002 0.000 0.940 14 S HN 0.429 nan 8.310 nan 0.000 0.525 15 L N 2.363 123.563 121.223 -0.039 0.000 2.525 15 L HA 0.241 4.600 4.340 0.033 0.000 0.278 15 L C 1.663 178.504 176.870 -0.049 0.000 1.218 15 L CA 1.597 56.407 54.840 -0.050 0.000 0.878 15 L CB -0.719 41.308 42.059 -0.054 0.000 1.127 15 L HN 1.042 nan 8.230 nan 0.000 0.492 16 G N 1.528 110.283 108.800 -0.075 0.000 2.241 16 G HA2 -0.209 3.770 3.960 0.033 0.000 0.244 16 G HA3 -0.209 3.770 3.960 0.033 0.000 0.244 16 G C 0.538 175.418 174.900 -0.033 0.000 0.998 16 G CA -0.134 44.913 45.100 -0.088 0.000 0.621 16 G HN 0.514 nan 8.290 nan 0.000 0.519 17 Q N -0.091 119.719 119.800 0.017 0.000 2.185 17 Q HA 0.588 4.948 4.340 0.033 0.000 0.225 17 Q C 0.481 176.590 176.000 0.183 0.000 0.983 17 Q CA -0.606 55.259 55.803 0.103 0.000 0.950 17 Q CB 0.841 29.604 28.738 0.043 0.000 1.176 17 Q HN 0.529 nan 8.270 nan 0.000 0.510 18 R N -0.173 120.426 120.500 0.165 0.000 2.346 18 R HA 0.636 4.996 4.340 0.033 0.000 0.311 18 R C -1.239 175.058 176.300 -0.005 0.000 0.983 18 R CA -0.219 55.934 56.100 0.088 0.000 0.880 18 R CB 0.897 31.131 30.300 -0.110 0.000 1.100 18 R HN 0.624 nan 8.270 nan 0.000 0.453 19 A N 2.848 125.643 122.820 -0.042 0.000 2.324 19 A HA 0.555 4.894 4.320 0.033 0.000 0.330 19 A C -0.926 176.604 177.584 -0.090 0.000 1.165 19 A CA -0.503 51.486 52.037 -0.079 0.000 0.813 19 A CB 1.820 20.741 19.000 -0.132 0.000 1.197 19 A HN 0.688 nan 8.150 nan 0.000 0.484 20 T N 2.823 117.329 114.554 -0.081 0.000 2.965 20 T HA 0.466 4.836 4.350 0.033 0.000 0.306 20 T C -0.678 173.945 174.700 -0.128 0.000 0.991 20 T CA 0.057 62.100 62.100 -0.094 0.000 1.001 20 T CB 0.286 69.177 68.868 0.038 0.000 0.984 20 T HN 0.468 nan 8.240 nan 0.000 0.446 21 I N 2.615 123.047 120.570 -0.231 0.000 2.354 21 I HA 0.386 4.575 4.170 0.033 0.000 0.292 21 I C 0.373 176.475 176.117 -0.024 0.000 0.989 21 I CA -0.515 60.708 61.300 -0.128 0.000 1.188 21 I CB 1.674 39.562 38.000 -0.185 0.000 1.342 21 I HN 0.479 nan 8.210 nan 0.000 0.457 22 S N 4.683 120.451 115.700 0.114 0.000 2.578 22 S HA 0.453 4.942 4.470 0.033 0.000 0.283 22 S C -0.770 174.030 174.600 0.333 0.000 1.195 22 S CA -0.545 57.779 58.200 0.207 0.000 1.050 22 S CB 1.600 64.875 63.200 0.124 0.000 1.012 22 S HN 0.732 nan 8.310 nan 0.000 0.511 23 c N 4.784 123.612 118.600 0.380 0.000 2.505 23 c HA 0.635 5.224 4.570 0.033 0.000 0.342 23 c C -0.813 173.427 174.090 0.250 0.000 1.121 23 c CA -0.757 55.738 56.329 0.278 0.000 1.306 23 c CB -0.049 42.537 42.510 0.126 0.000 1.897 23 c HN 1.066 nan 8.230 nan 0.000 0.446 24 R N 4.778 125.383 120.500 0.175 0.000 2.562 24 R HA 0.868 5.228 4.340 0.033 0.000 0.298 24 R C -0.548 175.830 176.300 0.130 0.000 0.961 24 R CA -0.368 55.827 56.100 0.158 0.000 0.881 24 R CB 1.593 31.954 30.300 0.102 0.000 1.159 24 R HN 0.727 nan 8.270 nan 0.000 0.450 25 A N 1.432 124.341 122.820 0.148 0.000 2.306 25 A HA 0.331 4.671 4.320 0.033 0.000 0.330 25 A C 0.925 178.551 177.584 0.070 0.000 1.146 25 A CA -0.594 51.505 52.037 0.103 0.000 0.827 25 A CB 1.276 20.354 19.000 0.130 0.000 1.178 25 A HN 0.944 nan 8.150 nan 0.000 0.490 26 S N -0.716 115.011 115.700 0.045 0.000 2.515 26 S HA -0.003 4.486 4.470 0.033 0.000 0.231 26 S C 0.012 174.627 174.600 0.025 0.000 0.987 26 S CA 0.847 59.066 58.200 0.031 0.000 0.936 26 S CB -0.625 62.588 63.200 0.021 0.000 0.766 26 S HN 1.056 nan 8.310 nan 0.000 0.528 27 Y N -2.805 117.675 120.300 0.301 0.000 2.445 27 Y HA 0.565 5.135 4.550 0.033 0.000 0.332 27 Y C 1.013 177.010 175.900 0.162 0.000 1.037 27 Y CA -2.064 56.130 58.100 0.156 0.000 1.296 27 Y CB -1.901 36.616 38.460 0.094 0.000 1.099 27 Y HN 0.606 nan 8.280 nan 0.000 0.496 28 Y N -0.562 119.797 120.300 0.098 0.000 2.864 28 Y HA -0.355 4.214 4.550 0.033 0.000 0.468 28 Y C 1.708 177.659 175.900 0.085 0.000 1.184 28 Y CA 1.293 59.439 58.100 0.076 0.000 2.582 28 Y CB -2.140 36.362 38.460 0.071 0.000 1.206 28 Y HN 1.431 nan 8.280 nan 0.000 0.625 29 G N 1.033 109.885 108.800 0.086 0.000 2.724 29 G HA2 0.332 4.311 3.960 0.033 0.000 0.205 29 G HA3 0.332 4.311 3.960 0.033 0.000 0.205 29 G C 0.817 175.767 174.900 0.084 0.000 1.112 29 G CA 0.862 46.006 45.100 0.074 0.000 0.793 29 G HN 1.098 nan 8.290 nan 0.000 0.526 30 K N 1.936 122.390 120.400 0.090 0.000 2.378 30 K HA 0.324 4.664 4.320 0.033 0.000 0.288 30 K C -0.412 176.228 176.600 0.067 0.000 1.057 30 K CA -0.134 56.164 56.287 0.018 0.000 0.971 30 K CB 0.317 32.779 32.500 -0.062 0.000 0.975 30 K HN 0.050 nan 8.250 nan 0.000 0.475 31 S N 3.840 119.553 115.700 0.022 0.000 2.537 31 S HA 0.286 4.776 4.470 0.033 0.000 0.275 31 S C -0.314 174.220 174.600 -0.110 0.000 1.272 31 S CA -0.570 57.700 58.200 0.115 0.000 1.050 31 S CB 0.325 63.660 63.200 0.225 0.000 0.961 31 S HN 0.504 nan 8.310 nan 0.000 0.496 32 F N 1.826 121.726 119.950 -0.083 0.000 2.837 32 F HA 0.364 4.911 4.527 0.033 0.000 0.298 32 F C 0.182 175.838 175.800 -0.241 0.000 1.161 32 F CA -0.506 57.423 58.000 -0.120 0.000 1.353 32 F CB 0.090 39.026 39.000 -0.107 0.000 0.951 32 F HN 0.380 nan 8.300 nan 0.000 0.508 33 M N 1.617 121.033 119.600 -0.307 0.000 2.188 33 M HA 0.364 4.864 4.480 0.033 0.000 0.357 33 M C -0.807 175.274 176.300 -0.364 0.000 1.204 33 M CA 0.180 55.152 55.300 -0.547 0.000 1.095 33 M CB 0.355 32.266 32.600 -1.148 0.000 1.604 33 M HN -0.021 nan 8.290 nan 0.000 0.464 34 N N 3.879 122.350 118.700 -0.382 0.000 2.240 34 N HA 0.471 5.231 4.740 0.033 0.000 0.302 34 N C -1.973 173.281 175.510 -0.426 0.000 1.106 34 N CA -0.267 52.607 53.050 -0.293 0.000 0.778 34 N CB 1.489 39.876 38.487 -0.166 0.000 1.431 34 N HN 0.699 nan 8.380 nan 0.000 0.479 35 W N 0.825 121.935 121.300 -0.316 0.000 2.736 35 W HA 0.575 5.255 4.660 0.033 0.000 0.335 35 W C -0.689 175.575 176.519 -0.426 0.000 1.059 35 W CA -0.560 56.691 57.345 -0.157 0.000 1.226 35 W CB 1.129 30.573 29.460 -0.027 0.000 1.416 35 W HN 0.321 nan 8.180 nan 0.000 0.505 36 F N 1.161 121.407 119.950 0.495 0.000 2.593 36 F HA 0.469 5.015 4.527 0.032 0.000 0.320 36 F C -0.086 175.891 175.800 0.296 0.000 1.060 36 F CA -1.245 56.962 58.000 0.345 0.000 0.940 36 F CB 2.150 41.355 39.000 0.341 0.000 1.268 36 F HN 0.164 nan 8.300 nan 0.000 0.475 37 Q N 1.926 121.895 119.800 0.282 0.000 2.337 37 Q HA 0.407 4.767 4.340 0.033 0.000 0.270 37 Q C -1.645 174.358 176.000 0.005 0.000 1.043 37 Q CA -0.727 55.036 55.803 -0.065 0.000 0.794 37 Q CB 2.175 30.803 28.738 -0.185 0.000 1.281 37 Q HN 0.762 nan 8.270 nan 0.000 0.446 38 Q N 3.882 123.643 119.800 -0.066 0.000 2.414 38 Q HA 0.324 4.684 4.340 0.033 0.000 0.256 38 Q C -1.412 174.564 176.000 -0.040 0.000 0.974 38 Q CA -0.460 55.358 55.803 0.025 0.000 0.723 38 Q CB 1.255 30.107 28.738 0.190 0.000 1.281 38 Q HN 0.522 nan 8.270 nan 0.000 0.470 39 K N 3.627 124.001 120.400 -0.043 0.000 2.237 39 K HA 0.328 4.667 4.320 0.033 0.000 0.270 39 K C -2.436 174.159 176.600 -0.009 0.000 1.015 39 K CA -1.700 54.566 56.287 -0.035 0.000 0.949 39 K CB 0.513 32.998 32.500 -0.025 0.000 0.976 39 K HN 0.390 nan 8.250 nan 0.000 0.472 40 P HA -0.096 nan 4.420 nan 0.000 0.262 40 P C 0.260 177.561 177.300 0.002 0.000 1.182 40 P CA 0.921 64.025 63.100 0.006 0.000 0.761 40 P CB 0.353 32.056 31.700 0.006 0.000 0.795 41 G N 1.400 110.202 108.800 0.004 0.000 2.221 41 G HA2 -0.231 3.749 3.960 0.033 0.000 0.265 41 G HA3 -0.231 3.749 3.960 0.033 0.000 0.265 41 G C -0.183 174.714 174.900 -0.006 0.000 1.041 41 G CA -0.257 44.842 45.100 -0.002 0.000 0.807 41 G HN 0.575 nan 8.290 nan 0.000 0.502 42 Q N -0.591 119.206 119.800 -0.006 0.000 2.421 42 Q HA 0.452 4.812 4.340 0.033 0.000 0.280 42 Q C -2.602 173.391 176.000 -0.012 0.000 1.085 42 Q CA -1.717 54.081 55.803 -0.008 0.000 0.807 42 Q CB 3.229 31.965 28.738 -0.004 0.000 1.405 42 Q HN 0.269 nan 8.270 nan 0.000 0.419 43 P HA 0.291 nan 4.420 nan 0.000 0.274 43 P C -2.624 174.670 177.300 -0.010 0.000 1.246 43 P CA -1.476 61.604 63.100 -0.032 0.000 0.795 43 P CB -0.118 31.564 31.700 -0.030 0.000 1.006 44 P HA 0.267 nan 4.420 nan 0.000 0.279 44 P C -0.372 177.012 177.300 0.139 0.000 1.239 44 P CA 0.022 63.153 63.100 0.052 0.000 0.789 44 P CB 0.494 32.152 31.700 -0.070 0.000 0.933 45 K N 3.441 123.961 120.400 0.199 0.000 2.235 45 K HA 0.345 4.684 4.320 0.033 0.000 0.266 45 K C -0.687 176.078 176.600 0.275 0.000 0.980 45 K CA -0.944 55.455 56.287 0.185 0.000 0.849 45 K CB 0.648 33.188 32.500 0.066 0.000 1.098 45 K HN 0.283 nan 8.250 nan 0.000 0.445 46 L N 5.376 126.753 121.223 0.257 0.000 2.534 46 L HA 0.008 4.368 4.340 0.033 0.000 0.271 46 L C 0.152 177.003 176.870 -0.033 0.000 1.178 46 L CA 0.308 55.177 54.840 0.048 0.000 0.907 46 L CB 0.474 42.578 42.059 0.074 0.000 1.164 46 L HN 0.849 nan 8.230 nan 0.000 0.482 47 L N 5.636 126.797 121.223 -0.104 0.000 2.356 47 L HA 0.399 4.758 4.340 0.033 0.000 0.193 47 L C 0.115 176.966 176.870 -0.031 0.000 1.087 47 L CA 0.817 55.599 54.840 -0.097 0.000 0.817 47 L CB 0.066 42.065 42.059 -0.099 0.000 1.035 47 L HN 0.527 nan 8.230 nan 0.000 0.482 48 I N -1.378 119.203 120.570 0.018 0.000 2.647 48 I HA 0.305 4.494 4.170 0.033 0.000 0.295 48 I C -1.188 174.973 176.117 0.074 0.000 1.078 48 I CA -0.820 60.516 61.300 0.059 0.000 1.048 48 I CB 1.974 40.087 38.000 0.188 0.000 1.239 48 I HN 0.102 nan 8.210 nan 0.000 0.421 49 Y N 4.031 124.312 120.300 -0.032 0.000 2.499 49 Y HA 0.785 5.355 4.550 0.032 0.000 0.347 49 Y C 0.343 176.203 175.900 -0.066 0.000 0.987 49 Y CA -1.566 56.487 58.100 -0.079 0.000 1.044 49 Y CB 1.501 39.916 38.460 -0.074 0.000 1.245 49 Y HN 0.898 nan 8.280 nan 0.000 0.461 50 A N 1.898 124.756 122.820 0.064 0.000 2.739 50 A HA 0.090 4.429 4.320 0.033 0.000 0.296 50 A C 1.570 179.120 177.584 -0.058 0.000 1.488 50 A CA 1.782 53.784 52.037 -0.058 0.000 0.746 50 A CB -2.208 16.785 19.000 -0.013 0.000 1.047 50 A HN 2.842 nan 8.150 nan 0.000 0.477 51 A N -2.574 120.228 122.820 -0.031 0.000 2.066 51 A HA -0.235 4.105 4.320 0.033 0.000 0.231 51 A C 2.197 179.873 177.584 0.153 0.000 0.465 51 A CA 2.840 54.943 52.037 0.109 0.000 1.110 51 A CB -2.232 16.905 19.000 0.230 0.000 1.434 51 A HN 2.522 nan 8.150 nan 0.000 0.706 52 S N -1.103 114.614 115.700 0.028 0.000 2.817 52 S HA 0.287 4.777 4.470 0.033 0.000 0.262 52 S C -0.079 174.446 174.600 -0.125 0.000 1.051 52 S CA 0.163 58.365 58.200 0.002 0.000 1.185 52 S CB -0.179 63.042 63.200 0.035 0.000 1.152 52 S HN 0.689 nan 8.310 nan 0.000 0.653 53 N N 3.057 121.563 118.700 -0.323 0.000 2.499 53 N HA 0.214 4.973 4.740 0.033 0.000 0.281 53 N C -0.600 174.598 175.510 -0.519 0.000 1.098 53 N CA -0.277 52.431 53.050 -0.569 0.000 0.979 53 N CB 0.718 38.513 38.487 -1.153 0.000 1.121 53 N HN 0.375 nan 8.380 nan 0.000 0.466 54 Q N 0.781 120.417 119.800 -0.272 0.000 2.327 54 Q HA 0.242 4.602 4.340 0.033 0.000 0.254 54 Q C 0.708 176.715 176.000 0.012 0.000 0.952 54 Q CA -0.332 55.417 55.803 -0.090 0.000 0.884 54 Q CB 0.975 29.707 28.738 -0.010 0.000 1.224 54 Q HN 0.630 nan 8.270 nan 0.000 0.422 55 G N 1.023 109.877 108.800 0.090 0.000 2.563 55 G HA2 0.209 4.189 3.960 0.033 0.000 0.283 55 G HA3 0.209 4.189 3.960 0.033 0.000 0.283 55 G C -0.347 174.625 174.900 0.121 0.000 1.309 55 G CA -0.565 44.650 45.100 0.191 0.000 1.022 55 G HN 0.498 nan 8.290 nan 0.000 0.501 56 S N -0.787 114.974 115.700 0.101 0.000 2.533 56 S HA 0.411 4.900 4.470 0.033 0.000 0.282 56 S C 1.326 175.953 174.600 0.046 0.000 1.304 56 S CA 0.856 59.096 58.200 0.067 0.000 1.063 56 S CB 0.766 63.996 63.200 0.050 0.000 0.881 56 S HN 1.886 nan 8.310 nan 0.000 0.493 57 G N 2.154 110.981 108.800 0.044 0.000 2.168 57 G HA2 -0.234 3.746 3.960 0.033 0.000 0.257 57 G HA3 -0.234 3.746 3.960 0.033 0.000 0.257 57 G C 0.069 174.993 174.900 0.040 0.000 0.997 57 G CA 0.111 45.234 45.100 0.039 0.000 0.708 57 G HN 0.686 nan 8.290 nan 0.000 0.520 58 V N 3.038 122.976 119.914 0.041 0.000 2.406 58 V HA 0.399 4.538 4.120 0.033 0.000 0.272 58 V C -0.755 175.412 176.094 0.121 0.000 1.043 58 V CA -1.352 60.973 62.300 0.041 0.000 0.915 58 V CB 1.283 33.098 31.823 -0.014 0.000 0.988 58 V HN 0.298 nan 8.190 nan 0.000 0.466 59 P HA 0.064 nan 4.420 nan 0.000 0.268 59 P C 0.531 177.945 177.300 0.189 0.000 1.208 59 P CA -0.143 63.074 63.100 0.195 0.000 0.777 59 P CB 0.951 32.784 31.700 0.220 0.000 0.875 60 A N 3.004 125.880 122.820 0.093 0.000 2.225 60 A HA -0.146 4.193 4.320 0.033 0.000 0.215 60 A C 2.022 179.623 177.584 0.029 0.000 1.164 60 A CA 0.875 52.947 52.037 0.058 0.000 0.710 60 A CB -0.780 18.235 19.000 0.025 0.000 0.780 60 A HN 0.519 nan 8.150 nan 0.000 0.473 61 R N -1.809 118.689 120.500 -0.004 0.000 2.276 61 R HA 0.110 4.469 4.340 0.033 0.000 0.203 61 R C -0.718 175.406 176.300 -0.292 0.000 1.017 61 R CA 0.238 56.239 56.100 -0.164 0.000 1.010 61 R CB -0.014 30.127 30.300 -0.264 0.000 0.900 61 R HN 0.487 nan 8.270 nan 0.000 0.469 62 F N 0.277 120.214 119.950 -0.022 0.000 2.443 62 F HA 0.293 4.839 4.527 0.032 0.000 0.335 62 F C 0.393 176.169 175.800 -0.041 0.000 1.104 62 F CA -0.627 57.344 58.000 -0.049 0.000 1.013 62 F CB 1.849 40.826 39.000 -0.039 0.000 1.136 62 F HN -0.166 nan 8.300 nan 0.000 0.470 63 S N 0.985 116.752 115.700 0.112 0.000 2.579 63 S HA 0.927 5.417 4.470 0.033 0.000 0.272 63 S C -0.808 173.820 174.600 0.047 0.000 1.141 63 S CA -0.907 57.347 58.200 0.091 0.000 0.843 63 S CB 1.759 65.019 63.200 0.100 0.000 1.122 63 S HN 0.956 nan 8.310 nan 0.000 0.468 64 G N 0.223 109.066 108.800 0.071 0.000 2.571 64 G HA2 0.755 4.735 3.960 0.033 0.000 0.304 64 G HA3 0.755 4.735 3.960 0.033 0.000 0.304 64 G C -0.683 174.332 174.900 0.191 0.000 1.314 64 G CA -0.365 44.776 45.100 0.069 0.000 0.975 64 G HN 1.564 nan 8.290 nan 0.000 0.485 65 S N -0.463 115.381 115.700 0.241 0.000 2.752 65 S HA 0.971 5.460 4.470 0.033 0.000 0.284 65 S C 0.095 174.869 174.600 0.289 0.000 1.189 65 S CA 0.133 58.487 58.200 0.255 0.000 0.835 65 S CB 1.578 64.930 63.200 0.252 0.000 1.192 65 S HN 2.662 nan 8.310 nan 0.000 0.506 66 G N -0.120 108.760 108.800 0.132 0.000 2.434 66 G HA2 0.451 4.431 3.960 0.033 0.000 0.671 66 G HA3 0.451 4.431 3.960 0.033 0.000 0.671 66 G C -0.511 174.228 174.900 -0.270 0.000 1.280 66 G CA 0.204 45.222 45.100 -0.137 0.000 0.975 66 G HN 2.433 nan 8.290 nan 0.000 0.510 67 S N -1.675 113.588 115.700 -0.727 0.000 2.595 67 S HA 0.873 5.362 4.470 0.033 0.000 0.270 67 S C 1.321 175.617 174.600 -0.507 0.000 1.145 67 S CA 0.675 58.626 58.200 -0.415 0.000 0.825 67 S CB 1.202 64.340 63.200 -0.103 0.000 1.107 67 S HN 3.030 nan 8.310 nan 0.000 0.461 68 G N 1.775 110.552 108.800 -0.038 0.000 2.774 68 G HA2 -0.399 3.581 3.960 0.033 0.000 0.342 68 G HA3 -0.399 3.581 3.960 0.033 0.000 0.342 68 G C 1.041 176.000 174.900 0.098 0.000 1.185 68 G CA 1.519 46.653 45.100 0.057 0.000 0.956 68 G HN 1.512 nan 8.290 nan 0.000 0.561 69 T N 0.389 114.912 114.554 -0.051 0.000 3.010 69 T HA 0.260 4.630 4.350 0.033 0.000 0.252 69 T C 0.723 175.398 174.700 -0.041 0.000 1.047 69 T CA 1.353 63.473 62.100 0.033 0.000 1.140 69 T CB -0.019 68.858 68.868 0.014 0.000 0.885 69 T HN 0.576 nan 8.240 nan 0.000 0.464 70 D N -0.103 120.092 120.400 -0.341 0.000 2.217 70 D HA 0.510 5.169 4.640 0.033 0.000 0.243 70 D C -1.169 174.748 176.300 -0.638 0.000 1.054 70 D CA -0.515 53.321 54.000 -0.273 0.000 0.838 70 D CB 0.710 41.435 40.800 -0.124 0.000 1.162 70 D HN -0.005 nan 8.370 nan 0.000 0.472 71 F N 0.992 121.014 119.950 0.120 0.000 2.620 71 F HA 0.645 5.191 4.527 0.032 0.000 0.320 71 F C 0.003 175.965 175.800 0.269 0.000 1.069 71 F CA -0.847 57.269 58.000 0.194 0.000 0.953 71 F CB 2.350 41.472 39.000 0.203 0.000 1.322 71 F HN 0.145 nan 8.300 nan 0.000 0.479 72 S N 1.239 117.189 115.700 0.417 0.000 2.536 72 S HA 0.661 5.151 4.470 0.033 0.000 0.271 72 S C -1.984 172.367 174.600 -0.414 0.000 1.134 72 S CA -0.491 57.728 58.200 0.032 0.000 0.897 72 S CB 2.153 65.245 63.200 -0.181 0.000 1.094 72 S HN 0.503 nan 8.310 nan 0.000 0.473 73 L N 4.001 124.684 121.223 -0.899 0.000 2.317 73 L HA 0.634 4.993 4.340 0.033 0.000 0.281 73 L C -1.130 175.228 176.870 -0.854 0.000 1.024 73 L CA -0.003 54.153 54.840 -1.140 0.000 0.810 73 L CB 0.890 41.963 42.059 -1.643 0.000 1.240 73 L HN 0.682 nan 8.230 nan 0.000 0.427 74 H N 6.004 124.894 119.070 -0.299 0.000 2.572 74 H HA 0.573 5.148 4.556 0.032 0.000 0.359 74 H C -1.003 174.185 175.328 -0.234 0.000 1.134 74 H CA -0.511 55.407 56.048 -0.216 0.000 1.187 74 H CB 2.149 31.827 29.762 -0.139 0.000 1.597 74 H HN 0.525 nan 8.280 nan 0.000 0.524 75 I N 3.092 123.583 120.570 -0.132 0.000 2.500 75 I HA 0.191 4.380 4.170 0.033 0.000 0.286 75 I C -0.646 175.392 176.117 -0.131 0.000 1.063 75 I CA -0.214 60.906 61.300 -0.300 0.000 1.062 75 I CB 1.829 39.551 38.000 -0.463 0.000 1.223 75 I HN 0.478 nan 8.210 nan 0.000 0.435 76 H N 7.011 125.931 119.070 -0.250 0.000 3.099 76 H HA 0.427 5.003 4.556 0.033 0.000 0.342 76 H C -3.045 172.182 175.328 -0.169 0.000 1.054 76 H CA -1.328 54.614 56.048 -0.176 0.000 1.328 76 H CB 3.237 32.922 29.762 -0.129 0.000 1.876 76 H HN 0.284 nan 8.280 nan 0.000 0.495 77 P HA 0.207 nan 4.420 nan 0.000 0.280 77 P C -0.442 176.684 177.300 -0.290 0.000 1.272 77 P CA -0.911 61.840 63.100 -0.582 0.000 0.819 77 P CB 1.054 32.421 31.700 -0.555 0.000 1.122 78 M N 1.001 120.491 119.600 -0.184 0.000 2.233 78 M HA 0.201 4.701 4.480 0.033 0.000 0.350 78 M C -0.297 175.933 176.300 -0.117 0.000 1.176 78 M CA 1.062 56.279 55.300 -0.137 0.000 1.150 78 M CB -0.068 32.487 32.600 -0.075 0.000 1.530 78 M HN 0.235 nan 8.290 nan 0.000 0.459 79 E N 1.940 122.085 120.200 -0.091 0.000 2.392 79 E HA 0.167 4.536 4.350 0.033 0.000 0.269 79 E C -0.135 176.448 176.600 -0.027 0.000 0.924 79 E CA -0.401 55.963 56.400 -0.061 0.000 0.784 79 E CB 1.378 31.043 29.700 -0.059 0.000 1.292 79 E HN 0.804 nan 8.360 nan 0.000 0.447 80 E N 0.596 120.779 120.200 -0.028 0.000 2.393 80 E HA -0.225 4.144 4.350 0.033 0.000 0.201 80 E C 0.241 176.840 176.600 -0.002 0.000 1.025 80 E CA 1.316 57.702 56.400 -0.023 0.000 0.856 80 E CB 0.061 29.742 29.700 -0.033 0.000 0.771 80 E HN 0.325 nan 8.360 nan 0.000 0.526 81 D N 0.716 121.130 120.400 0.024 0.000 2.389 81 D HA -0.031 4.628 4.640 0.033 0.000 0.206 81 D C 0.657 177.016 176.300 0.099 0.000 1.055 81 D CA 0.165 54.194 54.000 0.049 0.000 0.856 81 D CB 0.179 41.012 40.800 0.055 0.000 0.957 81 D HN 0.171 nan 8.370 nan 0.000 0.509 82 D N 1.012 121.490 120.400 0.130 0.000 2.310 82 D HA -0.066 4.593 4.640 0.033 0.000 0.212 82 D C 0.360 176.811 176.300 0.251 0.000 0.965 82 D CA 0.428 54.577 54.000 0.249 0.000 0.879 82 D CB -0.213 40.708 40.800 0.201 0.000 0.921 82 D HN -0.021 nan 8.370 nan 0.000 0.510 83 S N 0.641 116.422 115.700 0.135 0.000 2.714 83 S HA 0.386 4.876 4.470 0.033 0.000 0.318 83 S C 0.304 174.939 174.600 0.058 0.000 1.219 83 S CA -0.233 58.033 58.200 0.110 0.000 1.175 83 S CB 0.408 63.633 63.200 0.040 0.000 0.961 83 S HN 0.337 nan 8.310 nan 0.000 0.518 84 A N 3.841 126.684 122.820 0.039 0.000 2.557 84 A HA 0.753 5.092 4.320 0.033 0.000 0.292 84 A C -1.055 176.383 177.584 -0.243 0.000 1.139 84 A CA -0.903 51.032 52.037 -0.169 0.000 0.665 84 A CB 0.868 19.649 19.000 -0.366 0.000 1.285 84 A HN 0.550 nan 8.150 nan 0.000 0.433 85 M N 1.082 120.493 119.600 -0.315 0.000 2.157 85 M HA 0.427 4.926 4.480 0.033 0.000 0.354 85 M C -1.721 174.240 176.300 -0.565 0.000 1.170 85 M CA 0.045 55.131 55.300 -0.357 0.000 1.060 85 M CB 0.303 32.712 32.600 -0.318 0.000 1.615 85 M HN 0.617 nan 8.290 nan 0.000 0.460 86 Y N 3.132 123.259 120.300 -0.287 0.000 2.352 86 Y HA 0.566 5.135 4.550 0.031 0.000 0.339 86 Y C -0.662 175.149 175.900 -0.147 0.000 0.992 86 Y CA -0.311 57.755 58.100 -0.056 0.000 1.100 86 Y CB 1.358 39.854 38.460 0.061 0.000 1.192 86 Y HN 0.457 nan 8.280 nan 0.000 0.458 87 F N 1.617 121.891 119.950 0.540 0.000 2.563 87 F HA 0.659 5.206 4.527 0.033 0.000 0.316 87 F C -0.218 175.853 175.800 0.452 0.000 1.076 87 F CA -1.234 57.048 58.000 0.471 0.000 0.921 87 F CB 1.327 40.575 39.000 0.414 0.000 1.209 87 F HN 0.506 nan 8.300 nan 0.000 0.462 88 c N 0.846 119.606 118.600 0.265 0.000 2.486 88 c HA 0.894 5.484 4.570 0.033 0.000 0.348 88 c C -0.755 173.297 174.090 -0.064 0.000 1.203 88 c CA -0.662 55.426 56.329 -0.401 0.000 1.911 88 c CB 1.518 43.407 42.510 -1.035 0.000 2.340 88 c HN 0.890 nan 8.230 nan 0.000 0.511 89 Q N 1.105 120.775 119.800 -0.217 0.000 2.386 89 Q HA 0.447 4.807 4.340 0.033 0.000 0.274 89 Q C -1.845 174.004 176.000 -0.251 0.000 1.011 89 Q CA -0.076 55.576 55.803 -0.252 0.000 0.867 89 Q CB 2.316 30.819 28.738 -0.392 0.000 1.409 89 Q HN 0.968 nan 8.270 nan 0.000 0.395 90 Q N 0.682 120.344 119.800 -0.231 0.000 2.256 90 Q HA 0.553 4.913 4.340 0.033 0.000 0.257 90 Q C -0.661 175.255 176.000 -0.140 0.000 0.936 90 Q CA -0.363 55.336 55.803 -0.174 0.000 0.903 90 Q CB 1.838 30.476 28.738 -0.167 0.000 1.263 90 Q HN 0.520 nan 8.270 nan 0.000 0.440 91 S N 1.205 116.879 115.700 -0.044 0.000 2.741 91 S HA 0.223 4.713 4.470 0.033 0.000 0.247 91 S C 0.666 175.108 174.600 -0.263 0.000 1.050 91 S CA -0.581 57.561 58.200 -0.097 0.000 1.025 91 S CB 0.142 63.489 63.200 0.246 0.000 0.897 91 S HN 0.703 nan 8.310 nan 0.000 0.508 92 K N 1.166 121.308 120.400 -0.430 0.000 2.166 92 K HA 0.134 4.473 4.320 0.033 0.000 0.201 92 K C 0.139 176.376 176.600 -0.605 0.000 1.052 92 K CA 0.880 56.689 56.287 -0.798 0.000 0.969 92 K CB 0.258 32.375 32.500 -0.638 0.000 0.761 92 K HN 0.334 nan 8.250 nan 0.000 0.459 93 E N 0.201 120.099 120.200 -0.503 0.000 2.334 93 E HA 0.306 4.676 4.350 0.033 0.000 0.256 93 E C -0.946 175.293 176.600 -0.601 0.000 0.958 93 E CA -0.894 55.239 56.400 -0.445 0.000 0.821 93 E CB 1.932 31.458 29.700 -0.290 0.000 1.269 93 E HN -0.172 nan 8.360 nan 0.000 0.413 94 V N 2.532 122.179 119.914 -0.445 0.000 2.540 94 V HA 0.315 4.454 4.120 0.033 0.000 0.302 94 V C -1.899 174.094 176.094 -0.169 0.000 1.035 94 V CA -1.401 60.660 62.300 -0.398 0.000 0.873 94 V CB 1.616 33.262 31.823 -0.294 0.000 0.992 94 V HN 0.614 nan 8.190 nan 0.000 0.428 95 P HA 0.105 nan 4.420 nan 0.000 0.273 95 P C -0.738 176.549 177.300 -0.022 0.000 1.250 95 P CA -0.573 62.556 63.100 0.047 0.000 0.793 95 P CB 0.970 32.730 31.700 0.099 0.000 1.011 96 W N 1.040 122.299 121.300 -0.067 0.000 2.335 96 W HA 0.197 4.876 4.660 0.033 0.000 0.306 96 W C 0.121 176.545 176.519 -0.159 0.000 1.216 96 W CA -0.037 57.223 57.345 -0.142 0.000 1.237 96 W CB 1.385 30.759 29.460 -0.143 0.000 1.243 96 W HN 0.308 nan 8.180 nan 0.000 0.493 97 T N 0.981 115.504 114.554 -0.052 0.000 2.856 97 T HA 0.661 5.031 4.350 0.033 0.000 0.283 97 T C -0.762 173.843 174.700 -0.158 0.000 1.008 97 T CA -0.573 61.517 62.100 -0.017 0.000 0.997 97 T CB 1.704 70.578 68.868 0.009 0.000 0.992 97 T HN 0.080 nan 8.240 nan 0.000 0.454 98 F N 0.274 120.243 119.950 0.032 0.000 2.541 98 F HA 0.728 5.274 4.527 0.033 0.000 0.331 98 F C 1.196 177.043 175.800 0.079 0.000 1.057 98 F CA -0.681 57.342 58.000 0.039 0.000 0.975 98 F CB 1.372 40.341 39.000 -0.052 0.000 1.246 98 F HN 0.952 nan 8.300 nan 0.000 0.484 99 G N -0.302 108.708 108.800 0.350 0.000 2.555 99 G HA2 0.404 4.384 3.960 0.033 0.000 0.292 99 G HA3 0.404 4.384 3.960 0.033 0.000 0.292 99 G C 0.918 176.041 174.900 0.372 0.000 1.271 99 G CA -0.291 44.978 45.100 0.281 0.000 1.004 99 G HN 0.895 nan 8.290 nan 0.000 0.497 100 G N -1.590 107.380 108.800 0.284 0.000 2.534 100 G HA2 0.453 4.433 3.960 0.033 0.000 0.217 100 G HA3 0.453 4.433 3.960 0.033 0.000 0.217 100 G C 0.971 176.074 174.900 0.339 0.000 1.128 100 G CA 1.019 46.286 45.100 0.278 0.000 0.784 100 G HN 1.996 nan 8.290 nan 0.000 0.542 101 G N -1.976 106.980 108.800 0.261 0.000 2.712 101 G HA2 0.182 4.162 3.960 0.033 0.000 0.686 101 G HA3 0.182 4.162 3.960 0.033 0.000 0.686 101 G C -0.636 174.219 174.900 -0.074 0.000 1.181 101 G CA -0.361 44.622 45.100 -0.196 0.000 0.762 101 G HN 0.599 nan 8.290 nan 0.000 0.641 102 T N 1.968 116.468 114.554 -0.091 0.000 2.847 102 T HA 0.478 4.848 4.350 0.033 0.000 0.291 102 T C 0.198 174.917 174.700 0.031 0.000 0.998 102 T CA -0.628 61.488 62.100 0.027 0.000 0.967 102 T CB 1.547 70.475 68.868 0.099 0.000 0.954 102 T HN 0.688 nan 8.240 nan 0.000 0.441 103 K N 4.241 124.656 120.400 0.025 0.000 2.250 103 K HA 0.336 4.675 4.320 0.033 0.000 0.285 103 K C -0.522 176.138 176.600 0.101 0.000 1.097 103 K CA -0.639 55.676 56.287 0.047 0.000 0.913 103 K CB 0.233 32.747 32.500 0.024 0.000 1.179 103 K HN 0.379 nan 8.250 nan 0.000 0.462 104 L N 4.794 126.125 121.223 0.179 0.000 2.312 104 L HA 0.297 4.657 4.340 0.033 0.000 0.281 104 L C -0.577 176.387 176.870 0.156 0.000 1.070 104 L CA 0.361 55.302 54.840 0.169 0.000 0.805 104 L CB 0.973 43.162 42.059 0.216 0.000 1.174 104 L HN 0.754 nan 8.230 nan 0.000 0.434 105 E N 4.553 124.832 120.200 0.131 0.000 2.416 105 E HA 0.417 4.787 4.350 0.033 0.000 0.273 105 E C -1.314 175.347 176.600 0.101 0.000 0.935 105 E CA -1.027 55.453 56.400 0.134 0.000 0.784 105 E CB 1.525 31.355 29.700 0.216 0.000 1.301 105 E HN 0.392 nan 8.360 nan 0.000 0.454 106 I N 1.840 122.440 120.570 0.051 0.000 2.396 106 I HA 0.127 4.316 4.170 0.033 0.000 0.289 106 I C 0.399 176.487 176.117 -0.049 0.000 1.056 106 I CA -0.182 61.108 61.300 -0.016 0.000 1.365 106 I CB 0.432 38.385 38.000 -0.078 0.000 1.407 106 I HN 0.600 nan 8.210 nan 0.000 0.509 107 K N 8.437 128.829 120.400 -0.012 0.000 2.292 107 K HA 0.214 4.554 4.320 0.033 0.000 0.290 107 K C 0.327 176.809 176.600 -0.197 0.000 1.083 107 K CA -0.446 55.845 56.287 0.006 0.000 0.918 107 K CB 0.586 33.149 32.500 0.106 0.000 1.089 107 K HN 0.709 nan 8.250 nan 0.000 0.473 108 R N 2.322 122.472 120.500 -0.585 0.000 2.719 108 R HA 0.589 4.949 4.340 0.033 0.000 0.233 108 R C -0.399 175.745 176.300 -0.260 0.000 1.257 108 R CA -0.876 54.977 56.100 -0.412 0.000 1.109 108 R CB 0.472 30.483 30.300 -0.482 0.000 1.447 108 R HN 0.372 nan 8.270 nan 0.000 0.537 109 A N 0.840 123.598 122.820 -0.103 0.000 2.386 109 A HA 0.155 4.494 4.320 0.033 0.000 0.246 109 A C -0.655 177.034 177.584 0.175 0.000 1.089 109 A CA -0.365 51.697 52.037 0.043 0.000 0.790 109 A CB -0.052 18.969 19.000 0.035 0.000 1.042 109 A HN 0.740 nan 8.150 nan 0.000 0.497 110 D N 0.188 120.739 120.400 0.251 0.000 2.382 110 D HA 0.488 5.148 4.640 0.033 0.000 0.245 110 D C -0.034 176.434 176.300 0.279 0.000 1.120 110 D CA 1.213 55.426 54.000 0.355 0.000 0.890 110 D CB 1.108 42.070 40.800 0.270 0.000 1.201 110 D HN 0.735 nan 8.370 nan 0.000 0.433 111 A N 1.152 124.172 122.820 0.334 0.000 2.381 111 A HA 0.683 5.023 4.320 0.033 0.000 0.299 111 A C -0.338 177.343 177.584 0.162 0.000 1.049 111 A CA -0.720 51.449 52.037 0.220 0.000 0.715 111 A CB 1.309 20.433 19.000 0.206 0.000 1.222 111 A HN 0.553 nan 8.150 nan 0.000 0.428 112 A N 3.890 126.766 122.820 0.093 0.000 2.351 112 A HA 0.756 5.095 4.320 0.033 0.000 0.257 112 A C -2.183 175.399 177.584 -0.002 0.000 1.087 112 A CA -1.202 50.826 52.037 -0.015 0.000 0.798 112 A CB -0.203 18.819 19.000 0.037 0.000 1.033 112 A HN 0.618 nan 8.150 nan 0.000 0.488 113 P HA 0.297 nan 4.420 nan 0.000 0.279 113 P C -0.707 176.632 177.300 0.065 0.000 1.252 113 P CA -0.173 62.976 63.100 0.081 0.000 0.811 113 P CB 0.974 32.634 31.700 -0.066 0.000 1.035 114 T N 1.012 115.636 114.554 0.118 0.000 2.853 114 T HA 0.287 4.656 4.350 0.033 0.000 0.317 114 T C 0.146 174.905 174.700 0.100 0.000 1.059 114 T CA -0.348 61.805 62.100 0.087 0.000 0.954 114 T CB -0.046 68.877 68.868 0.092 0.000 0.994 114 T HN 0.081 nan 8.240 nan 0.000 0.479 115 V N 3.437 123.380 119.914 0.049 0.000 2.498 115 V HA 0.490 4.630 4.120 0.033 0.000 0.279 115 V C 0.360 176.465 176.094 0.020 0.000 1.048 115 V CA -0.398 61.923 62.300 0.034 0.000 0.967 115 V CB 1.369 33.167 31.823 -0.042 0.000 0.988 115 V HN 0.860 nan 8.190 nan 0.000 0.473 116 S N 4.790 120.515 115.700 0.043 0.000 2.557 116 S HA 0.678 5.167 4.470 0.033 0.000 0.291 116 S C -0.659 173.779 174.600 -0.270 0.000 1.116 116 S CA -0.406 57.736 58.200 -0.098 0.000 0.992 116 S CB 1.845 65.093 63.200 0.081 0.000 1.028 116 S HN 0.672 nan 8.310 nan 0.000 0.484 117 I N 2.896 123.177 120.570 -0.481 0.000 2.530 117 I HA 0.698 4.888 4.170 0.033 0.000 0.297 117 I C -1.924 173.793 176.117 -0.667 0.000 1.011 117 I CA -1.018 60.075 61.300 -0.344 0.000 1.107 117 I CB 0.944 38.918 38.000 -0.043 0.000 1.285 117 I HN 0.572 nan 8.210 nan 0.000 0.436 118 F N 7.319 127.228 119.950 -0.067 0.000 2.557 118 F HA 0.564 5.109 4.527 0.030 0.000 0.316 118 F C -2.329 173.289 175.800 -0.304 0.000 1.141 118 F CA -1.905 55.984 58.000 -0.186 0.000 0.922 118 F CB 1.573 40.492 39.000 -0.135 0.000 1.194 118 F HN 0.239 nan 8.300 nan 0.000 0.443 119 P HA 0.337 nan 4.420 nan 0.000 0.278 119 P C -2.755 174.373 177.300 -0.288 0.000 1.266 119 P CA -1.871 60.893 63.100 -0.559 0.000 0.807 119 P CB 0.479 31.663 31.700 -0.860 0.000 1.094 120 P HA 0.016 nan 4.420 nan 0.000 0.266 120 P C 0.209 177.389 177.300 -0.201 0.000 1.195 120 P CA 0.451 63.350 63.100 -0.334 0.000 0.768 120 P CB 0.107 31.467 31.700 -0.568 0.000 0.838 121 S N 0.812 116.424 115.700 -0.147 0.000 2.601 121 S HA 0.170 4.659 4.470 0.033 0.000 0.271 121 S C 1.221 175.775 174.600 -0.076 0.000 1.305 121 S CA -0.346 57.798 58.200 -0.092 0.000 1.022 121 S CB 0.724 63.878 63.200 -0.077 0.000 0.940 121 S HN 0.332 nan 8.310 nan 0.000 0.525 122 S N 1.917 117.590 115.700 -0.046 0.000 2.365 122 S HA -0.180 4.310 4.470 0.033 0.000 0.225 122 S C 2.082 176.663 174.600 -0.033 0.000 1.039 122 S CA 1.523 59.706 58.200 -0.028 0.000 1.033 122 S CB -0.641 62.551 63.200 -0.014 0.000 0.887 122 S HN 0.920 nan 8.310 nan 0.000 0.447 123 E N 1.945 122.124 120.200 -0.035 0.000 2.097 123 E HA -0.293 4.076 4.350 0.033 0.000 0.196 123 E C 2.103 178.678 176.600 -0.042 0.000 1.000 123 E CA 1.409 57.789 56.400 -0.034 0.000 0.804 123 E CB -0.637 29.043 29.700 -0.032 0.000 0.740 123 E HN 0.708 nan 8.360 nan 0.000 0.454 124 Q N 0.629 120.393 119.800 -0.060 0.000 2.123 124 Q HA -0.041 4.319 4.340 0.033 0.000 0.199 124 Q C 2.537 178.494 176.000 -0.071 0.000 0.966 124 Q CA 0.623 56.383 55.803 -0.072 0.000 0.845 124 Q CB 0.026 28.705 28.738 -0.099 0.000 0.907 124 Q HN 0.315 nan 8.270 nan 0.000 0.439 125 L N 0.005 121.184 121.223 -0.074 0.000 2.093 125 L HA -0.150 4.210 4.340 0.033 0.000 0.208 125 L C 2.304 179.160 176.870 -0.023 0.000 1.085 125 L CA 1.382 56.190 54.840 -0.053 0.000 0.755 125 L CB -0.385 41.651 42.059 -0.038 0.000 0.904 125 L HN 0.242 nan 8.230 nan 0.000 0.435 126 T N -0.932 113.609 114.554 -0.021 0.000 2.929 126 T HA -0.106 4.263 4.350 0.033 0.000 0.271 126 T C 1.793 176.484 174.700 -0.014 0.000 1.085 126 T CA 1.445 63.538 62.100 -0.012 0.000 1.125 126 T CB -0.119 68.742 68.868 -0.012 0.000 0.874 126 T HN 0.478 nan 8.240 nan 0.000 0.494 127 S N -0.139 115.548 115.700 -0.022 0.000 2.556 127 S HA 0.441 4.930 4.470 0.033 0.000 0.216 127 S C 1.758 176.346 174.600 -0.019 0.000 0.970 127 S CA 0.257 58.445 58.200 -0.021 0.000 0.912 127 S CB 0.213 63.398 63.200 -0.026 0.000 0.790 127 S HN 0.617 nan 8.310 nan 0.000 0.504 128 G N 0.290 109.080 108.800 -0.017 0.000 2.175 128 G HA2 -0.077 3.902 3.960 0.033 0.000 0.244 128 G HA3 -0.077 3.902 3.960 0.033 0.000 0.244 128 G C 0.295 175.184 174.900 -0.019 0.000 0.982 128 G CA -0.283 44.811 45.100 -0.010 0.000 0.641 128 G HN 1.038 nan 8.290 nan 0.000 0.527 129 G N -1.084 107.690 108.800 -0.042 0.000 2.552 129 G HA2 0.854 4.834 3.960 0.033 0.000 0.324 129 G HA3 0.854 4.834 3.960 0.033 0.000 0.324 129 G C -0.223 174.607 174.900 -0.116 0.000 1.217 129 G CA -0.125 44.937 45.100 -0.063 0.000 0.989 129 G HN 1.695 nan 8.290 nan 0.000 0.490 130 A N 0.382 123.108 122.820 -0.156 0.000 2.839 130 A HA 0.622 4.961 4.320 0.033 0.000 0.303 130 A C -0.207 177.199 177.584 -0.297 0.000 1.181 130 A CA -0.401 51.449 52.037 -0.313 0.000 0.808 130 A CB 0.526 19.271 19.000 -0.425 0.000 1.391 130 A HN 0.633 nan 8.150 nan 0.000 0.433 131 S N 0.727 116.276 115.700 -0.253 0.000 2.499 131 S HA 0.530 5.020 4.470 0.033 0.000 0.279 131 S C 0.130 174.589 174.600 -0.235 0.000 1.219 131 S CA -0.372 57.697 58.200 -0.217 0.000 1.062 131 S CB 1.234 64.341 63.200 -0.155 0.000 0.978 131 S HN 0.647 nan 8.310 nan 0.000 0.489 132 V N 4.314 124.089 119.914 -0.231 0.000 2.384 132 V HA 0.444 4.584 4.120 0.033 0.000 0.287 132 V C -0.100 176.002 176.094 0.012 0.000 1.020 132 V CA -0.734 61.509 62.300 -0.096 0.000 0.850 132 V CB 1.189 32.974 31.823 -0.064 0.000 0.987 132 V HN 0.639 nan 8.190 nan 0.000 0.436 133 V N 3.398 123.378 119.914 0.110 0.000 2.630 133 V HA 0.545 4.684 4.120 0.033 0.000 0.305 133 V C -0.124 176.079 176.094 0.182 0.000 1.046 133 V CA -0.478 61.862 62.300 0.065 0.000 0.934 133 V CB 1.861 33.551 31.823 -0.221 0.000 1.003 133 V HN 1.009 nan 8.190 nan 0.000 0.451 134 c N 5.286 123.929 118.600 0.073 0.000 2.446 134 c HA 0.694 5.283 4.570 0.033 0.000 0.329 134 c C -1.071 172.987 174.090 -0.054 0.000 1.166 134 c CA -0.654 55.681 56.329 0.010 0.000 1.341 134 c CB 0.141 42.627 42.510 -0.040 0.000 1.970 134 c HN 0.684 nan 8.230 nan 0.000 0.452 135 F N 6.798 126.891 119.950 0.239 0.000 2.361 135 F HA 0.493 5.038 4.527 0.030 0.000 0.364 135 F C 0.251 176.131 175.800 0.134 0.000 1.120 135 F CA -0.972 57.146 58.000 0.197 0.000 1.102 135 F CB 1.057 40.209 39.000 0.254 0.000 1.183 135 F HN 0.268 nan 8.300 nan 0.000 0.476 136 L N 4.683 126.097 121.223 0.318 0.000 2.314 136 L HA 0.331 4.691 4.340 0.033 0.000 0.275 136 L C -0.100 177.015 176.870 0.408 0.000 1.068 136 L CA 0.025 55.012 54.840 0.244 0.000 0.894 136 L CB -0.204 41.922 42.059 0.112 0.000 1.275 136 L HN 0.614 nan 8.230 nan 0.000 0.432 137 N N 2.770 121.658 118.700 0.314 0.000 2.487 137 N HA 0.207 4.967 4.740 0.033 0.000 0.292 137 N C -0.191 175.456 175.510 0.228 0.000 1.108 137 N CA -0.740 52.457 53.050 0.245 0.000 0.956 137 N CB 0.849 39.415 38.487 0.131 0.000 1.176 137 N HN 0.447 nan 8.380 nan 0.000 0.484 138 N N 0.575 119.333 118.700 0.096 0.000 2.642 138 N HA -0.216 4.544 4.740 0.033 0.000 0.269 138 N C -1.348 174.236 175.510 0.123 0.000 1.073 138 N CA 0.546 53.618 53.050 0.037 0.000 0.748 138 N CB -1.281 37.230 38.487 0.040 0.000 0.894 138 N HN 0.365 nan 8.380 nan 0.000 0.548 139 F N -1.677 118.350 119.950 0.129 0.000 2.631 139 F HA 0.873 5.409 4.527 0.014 0.000 0.350 139 F C -0.325 175.657 175.800 0.303 0.000 1.080 139 F CA -1.481 56.569 58.000 0.083 0.000 1.026 139 F CB 1.228 40.133 39.000 -0.159 0.000 1.347 139 F HN 0.019 nan 8.300 nan 0.000 0.501 140 Y N 1.122 121.704 120.300 0.470 0.000 2.409 140 Y HA 0.417 4.981 4.550 0.024 0.000 0.321 140 Y C -3.063 173.183 175.900 0.577 0.000 1.209 140 Y CA -2.081 56.314 58.100 0.491 0.000 1.086 140 Y CB 2.184 40.813 38.460 0.282 0.000 1.320 140 Y HN 0.529 nan 8.280 nan 0.000 0.440 141 P HA 0.123 nan 4.420 nan 0.000 0.274 141 P C -0.367 176.944 177.300 0.018 0.000 1.256 141 P CA -0.198 62.449 63.100 -0.755 0.000 0.795 141 P CB 1.135 32.499 31.700 -0.560 0.000 1.038 142 K N -0.151 120.048 120.400 -0.334 0.000 2.360 142 K HA -0.052 4.287 4.320 0.033 0.000 0.201 142 K C -0.068 176.719 176.600 0.313 0.000 1.046 142 K CA 0.790 56.994 56.287 -0.138 0.000 0.945 142 K CB -0.534 31.079 32.500 -1.478 0.000 0.750 142 K HN 0.303 nan 8.250 nan 0.000 0.464 143 D N 1.915 122.354 120.400 0.065 0.000 2.389 143 D HA 0.106 4.765 4.640 0.033 0.000 0.263 143 D C -0.338 176.051 176.300 0.149 0.000 1.255 143 D CA 0.614 54.677 54.000 0.104 0.000 0.914 143 D CB 0.663 41.428 40.800 -0.057 0.000 1.116 143 D HN 0.281 nan 8.370 nan 0.000 0.502 144 I N 1.903 122.608 120.570 0.225 0.000 2.918 144 I HA 0.208 4.398 4.170 0.033 0.000 0.301 144 I C -1.582 174.535 176.117 -0.001 0.000 1.312 144 I CA -0.774 60.556 61.300 0.050 0.000 1.007 144 I CB 2.552 40.452 38.000 -0.165 0.000 1.281 144 I HN 0.011 nan 8.210 nan 0.000 0.440 145 N N 5.596 124.262 118.700 -0.058 0.000 2.524 145 N HA 0.436 5.195 4.740 0.033 0.000 0.261 145 N C -1.757 173.693 175.510 -0.100 0.000 0.998 145 N CA -0.207 52.808 53.050 -0.059 0.000 0.915 145 N CB 1.713 40.177 38.487 -0.039 0.000 1.187 145 N HN 0.334 nan 8.380 nan 0.000 0.507 146 V N 3.861 123.703 119.914 -0.120 0.000 2.427 146 V HA 0.514 4.653 4.120 0.033 0.000 0.286 146 V C 0.067 176.110 176.094 -0.085 0.000 1.034 146 V CA -0.469 61.745 62.300 -0.143 0.000 0.893 146 V CB 1.425 33.146 31.823 -0.169 0.000 0.982 146 V HN 0.485 nan 8.190 nan 0.000 0.452 147 K N 2.991 123.317 120.400 -0.123 0.000 2.512 147 K HA 0.576 4.916 4.320 0.033 0.000 0.263 147 K C -1.860 174.675 176.600 -0.109 0.000 0.966 147 K CA -0.730 55.537 56.287 -0.033 0.000 0.851 147 K CB 2.700 35.184 32.500 -0.027 0.000 1.395 147 K HN 0.515 nan 8.250 nan 0.000 0.440 148 W N 0.975 122.258 121.300 -0.027 0.000 2.736 148 W HA 0.452 5.135 4.660 0.040 0.000 0.335 148 W C -0.498 175.993 176.519 -0.048 0.000 1.059 148 W CA -0.476 56.858 57.345 -0.018 0.000 1.226 148 W CB 1.791 31.257 29.460 0.011 0.000 1.416 148 W HN 0.202 nan 8.180 nan 0.000 0.505 149 K N 2.757 123.260 120.400 0.171 0.000 2.345 149 K HA 0.608 4.947 4.320 0.033 0.000 0.255 149 K C -1.138 175.431 176.600 -0.053 0.000 0.934 149 K CA -0.418 55.881 56.287 0.020 0.000 0.801 149 K CB 1.338 33.813 32.500 -0.042 0.000 1.137 149 K HN 0.377 nan 8.250 nan 0.000 0.424 150 I N 3.304 123.759 120.570 -0.193 0.000 2.420 150 I HA 0.180 4.369 4.170 0.033 0.000 0.282 150 I C -0.558 175.309 176.117 -0.418 0.000 1.019 150 I CA -0.365 60.653 61.300 -0.470 0.000 1.130 150 I CB 1.522 39.152 38.000 -0.615 0.000 1.262 150 I HN 0.671 nan 8.210 nan 0.000 0.454 151 D N 5.172 125.344 120.400 -0.379 0.000 2.870 151 D HA -0.188 4.472 4.640 0.033 0.000 0.228 151 D C 1.133 177.337 176.300 -0.159 0.000 1.147 151 D CA 1.732 55.592 54.000 -0.233 0.000 0.757 151 D CB -0.861 39.834 40.800 -0.176 0.000 1.091 151 D HN 1.118 nan 8.370 nan 0.000 0.429 152 G N -1.740 106.971 108.800 -0.149 0.000 2.199 152 G HA2 -0.293 3.687 3.960 0.033 0.000 0.254 152 G HA3 -0.293 3.687 3.960 0.033 0.000 0.254 152 G C 0.431 175.278 174.900 -0.087 0.000 0.982 152 G CA 0.479 45.519 45.100 -0.100 0.000 0.632 152 G HN 0.559 nan 8.290 nan 0.000 0.529 153 S N 1.328 116.963 115.700 -0.109 0.000 2.554 153 S HA 0.517 5.006 4.470 0.033 0.000 0.278 153 S C 0.098 174.660 174.600 -0.064 0.000 1.242 153 S CA -0.693 57.456 58.200 -0.085 0.000 1.051 153 S CB 1.406 64.546 63.200 -0.101 0.000 0.986 153 S HN 0.333 nan 8.310 nan 0.000 0.502 154 E N 2.008 122.187 120.200 -0.036 0.000 2.366 154 E HA 0.080 4.450 4.350 0.033 0.000 0.266 154 E C -0.006 176.591 176.600 -0.005 0.000 1.015 154 E CA -0.018 56.378 56.400 -0.007 0.000 0.906 154 E CB 0.479 30.176 29.700 -0.005 0.000 0.979 154 E HN 0.292 nan 8.360 nan 0.000 0.443 155 R N 3.354 123.871 120.500 0.029 0.000 2.352 155 R HA 0.026 4.386 4.340 0.033 0.000 0.304 155 R C 0.916 177.242 176.300 0.044 0.000 1.104 155 R CA -0.289 55.822 56.100 0.019 0.000 0.991 155 R CB 0.285 30.590 30.300 0.007 0.000 1.140 155 R HN 0.372 nan 8.270 nan 0.000 0.540 156 Q N 2.316 122.131 119.800 0.024 0.000 2.212 156 Q HA 0.039 4.399 4.340 0.033 0.000 0.199 156 Q C -0.573 175.433 176.000 0.011 0.000 0.950 156 Q CA 0.728 56.548 55.803 0.029 0.000 0.863 156 Q CB -0.034 28.717 28.738 0.021 0.000 0.944 156 Q HN 0.437 nan 8.270 nan 0.000 0.465 157 N N 1.652 120.351 118.700 -0.003 0.000 2.475 157 N HA 0.238 4.998 4.740 0.033 0.000 0.267 157 N C 0.597 176.084 175.510 -0.039 0.000 1.169 157 N CA 1.319 54.361 53.050 -0.014 0.000 0.947 157 N CB 0.874 39.356 38.487 -0.009 0.000 1.061 157 N HN 0.515 nan 8.380 nan 0.000 0.466 158 G N -0.120 108.655 108.800 -0.042 0.000 2.141 158 G HA2 -0.238 3.741 3.960 0.033 0.000 0.231 158 G HA3 -0.238 3.741 3.960 0.033 0.000 0.231 158 G C -0.025 174.807 174.900 -0.113 0.000 0.984 158 G CA 0.341 45.398 45.100 -0.072 0.000 0.660 158 G HN 0.719 nan 8.290 nan 0.000 0.525 159 V N -1.260 118.603 119.914 -0.085 0.000 2.667 159 V HA 0.903 5.043 4.120 0.033 0.000 0.308 159 V C 0.055 176.139 176.094 -0.017 0.000 1.048 159 V CA -1.353 60.894 62.300 -0.087 0.000 0.928 159 V CB 1.956 33.745 31.823 -0.056 0.000 1.004 159 V HN 0.390 nan 8.190 nan 0.000 0.444 160 L N 4.793 126.014 121.223 -0.004 0.000 2.372 160 L HA 0.583 4.942 4.340 0.033 0.000 0.273 160 L C -0.642 176.251 176.870 0.039 0.000 0.989 160 L CA -0.493 54.358 54.840 0.018 0.000 0.841 160 L CB 1.641 43.706 42.059 0.010 0.000 1.225 160 L HN 0.707 nan 8.230 nan 0.000 0.414 161 N N 1.572 120.285 118.700 0.022 0.000 2.487 161 N HA 0.470 5.230 4.740 0.033 0.000 0.292 161 N C -0.688 174.822 175.510 -0.000 0.000 1.108 161 N CA -0.304 52.731 53.050 -0.024 0.000 0.956 161 N CB 2.124 40.532 38.487 -0.131 0.000 1.176 161 N HN 0.358 nan 8.380 nan 0.000 0.484 162 S N 1.115 116.822 115.700 0.012 0.000 2.689 162 S HA 0.315 4.804 4.470 0.033 0.000 0.274 162 S C -1.432 173.284 174.600 0.194 0.000 1.176 162 S CA -0.747 57.527 58.200 0.123 0.000 1.014 162 S CB 0.329 63.609 63.200 0.132 0.000 1.071 162 S HN 0.370 nan 8.310 nan 0.000 0.478 163 W N 3.410 124.803 121.300 0.154 0.000 2.303 163 W HA 0.397 5.072 4.660 0.026 0.000 0.334 163 W C 0.676 177.282 176.519 0.144 0.000 1.197 163 W CA -0.477 56.972 57.345 0.173 0.000 1.262 163 W CB 1.565 31.124 29.460 0.165 0.000 1.153 163 W HN 0.696 nan 8.180 nan 0.000 0.596 164 T N -0.375 114.428 114.554 0.416 0.000 2.929 164 T HA 0.232 4.602 4.350 0.033 0.000 0.284 164 T C -0.078 174.756 174.700 0.223 0.000 1.014 164 T CA -0.907 61.331 62.100 0.230 0.000 1.051 164 T CB 1.799 70.742 68.868 0.124 0.000 1.028 164 T HN 0.176 nan 8.240 nan 0.000 0.485 165 D N 1.259 121.733 120.400 0.123 0.000 2.378 165 D HA 0.028 4.688 4.640 0.033 0.000 0.238 165 D C 0.513 176.745 176.300 -0.112 0.000 1.180 165 D CA -0.029 54.017 54.000 0.077 0.000 0.895 165 D CB 0.461 41.283 40.800 0.036 0.000 1.192 165 D HN 0.723 nan 8.370 nan 0.000 0.438 166 Q N 1.167 120.781 119.800 -0.309 0.000 2.320 166 Q HA -0.107 4.253 4.340 0.033 0.000 0.311 166 Q C -0.528 175.268 176.000 -0.340 0.000 1.083 166 Q CA 0.212 55.594 55.803 -0.702 0.000 1.001 166 Q CB 0.275 28.700 28.738 -0.521 0.000 1.074 166 Q HN 0.280 nan 8.270 nan 0.000 0.379 167 D N 2.028 122.233 120.400 -0.326 0.000 2.472 167 D HA -0.038 4.622 4.640 0.033 0.000 0.237 167 D C 0.366 176.580 176.300 -0.143 0.000 1.141 167 D CA 0.485 54.377 54.000 -0.181 0.000 0.875 167 D CB 0.877 41.585 40.800 -0.153 0.000 1.192 167 D HN 0.614 nan 8.370 nan 0.000 0.450 168 S N 2.816 118.460 115.700 -0.094 0.000 2.368 168 S HA -0.142 4.347 4.470 0.033 0.000 0.224 168 S C 1.630 176.191 174.600 -0.064 0.000 1.029 168 S CA 0.773 58.932 58.200 -0.068 0.000 0.988 168 S CB -0.056 63.116 63.200 -0.046 0.000 0.838 168 S HN 0.535 nan 8.310 nan 0.000 0.462 169 K N 0.094 120.455 120.400 -0.064 0.000 2.308 169 K HA 0.087 4.426 4.320 0.033 0.000 0.197 169 K C 1.048 177.608 176.600 -0.067 0.000 1.049 169 K CA 0.528 56.781 56.287 -0.056 0.000 0.991 169 K CB 0.201 32.675 32.500 -0.043 0.000 0.836 169 K HN 0.059 nan 8.250 nan 0.000 0.500 170 D N -0.381 119.969 120.400 -0.083 0.000 2.269 170 D HA 0.071 4.731 4.640 0.033 0.000 0.220 170 D C 0.024 176.247 176.300 -0.127 0.000 0.962 170 D CA 0.761 54.706 54.000 -0.090 0.000 0.884 170 D CB 0.512 41.260 40.800 -0.087 0.000 1.023 170 D HN -0.036 nan 8.370 nan 0.000 0.484 171 S N -1.217 114.383 115.700 -0.167 0.000 3.576 171 S HA -0.132 4.357 4.470 0.033 0.000 0.294 171 S C 0.348 174.798 174.600 -0.250 0.000 1.224 171 S CA 0.700 58.764 58.200 -0.227 0.000 0.866 171 S CB -1.899 61.166 63.200 -0.224 0.000 1.017 171 S HN 0.544 nan 8.310 nan 0.000 0.597 172 T N -1.365 113.057 114.554 -0.220 0.000 2.922 172 T HA 0.826 5.196 4.350 0.033 0.000 0.281 172 T C -0.384 174.072 174.700 -0.408 0.000 1.005 172 T CA -0.592 61.431 62.100 -0.127 0.000 0.982 172 T CB 1.229 70.063 68.868 -0.057 0.000 1.158 172 T HN 0.175 nan 8.240 nan 0.000 0.566 173 Y N -1.113 119.005 120.300 -0.303 0.000 2.602 173 Y HA 0.701 5.267 4.550 0.028 0.000 0.342 173 Y C 0.366 175.850 175.900 -0.693 0.000 1.029 173 Y CA -0.792 57.048 58.100 -0.433 0.000 1.080 173 Y CB 2.768 40.949 38.460 -0.465 0.000 1.284 173 Y HN 0.831 nan 8.280 nan 0.000 0.485 174 S N 1.658 117.303 115.700 -0.093 0.000 2.651 174 S HA 0.765 5.254 4.470 0.033 0.000 0.279 174 S C -1.555 173.248 174.600 0.339 0.000 1.148 174 S CA -0.912 57.324 58.200 0.060 0.000 0.837 174 S CB 2.286 65.531 63.200 0.075 0.000 1.138 174 S HN 0.625 nan 8.310 nan 0.000 0.478 175 M N 2.045 121.871 119.600 0.376 0.000 2.414 175 M HA 0.461 4.961 4.480 0.033 0.000 0.287 175 M C -1.809 174.654 176.300 0.272 0.000 1.181 175 M CA -0.329 55.124 55.300 0.255 0.000 0.933 175 M CB 1.858 34.500 32.600 0.070 0.000 1.732 175 M HN 0.740 nan 8.290 nan 0.000 0.486 176 S N 2.126 117.966 115.700 0.233 0.000 2.472 176 S HA 0.775 5.265 4.470 0.033 0.000 0.303 176 S C -0.781 173.896 174.600 0.128 0.000 1.099 176 S CA -0.686 57.666 58.200 0.254 0.000 1.077 176 S CB 1.877 65.266 63.200 0.314 0.000 1.031 176 S HN 0.674 nan 8.310 nan 0.000 0.487 177 S N 1.641 117.424 115.700 0.139 0.000 2.605 177 S HA 0.672 5.161 4.470 0.033 0.000 0.308 177 S C -1.077 173.706 174.600 0.306 0.000 1.113 177 S CA -0.465 57.873 58.200 0.230 0.000 1.049 177 S CB 0.964 64.335 63.200 0.286 0.000 1.001 177 S HN 0.801 nan 8.310 nan 0.000 0.480 178 T N 5.521 120.165 114.554 0.149 0.000 2.815 178 T HA 0.386 4.756 4.350 0.033 0.000 0.289 178 T C -0.759 173.805 174.700 -0.226 0.000 1.000 178 T CA -0.472 61.621 62.100 -0.011 0.000 0.958 178 T CB 0.924 69.770 68.868 -0.035 0.000 0.944 178 T HN 0.624 nan 8.240 nan 0.000 0.442 179 L N 4.100 124.977 121.223 -0.576 0.000 2.264 179 L HA 0.512 4.872 4.340 0.033 0.000 0.289 179 L C -0.511 176.118 176.870 -0.401 0.000 1.044 179 L CA -0.284 54.114 54.840 -0.738 0.000 0.807 179 L CB 0.845 42.071 42.059 -1.389 0.000 1.192 179 L HN 0.646 nan 8.230 nan 0.000 0.425 180 T N 6.148 120.552 114.554 -0.250 0.000 2.779 180 T HA 0.614 4.983 4.350 0.033 0.000 0.280 180 T C -0.088 174.553 174.700 -0.098 0.000 0.987 180 T CA -0.402 61.602 62.100 -0.159 0.000 0.966 180 T CB 1.605 70.404 68.868 -0.115 0.000 0.933 180 T HN 0.420 nan 8.240 nan 0.000 0.442 181 L N 1.634 122.819 121.223 -0.064 0.000 2.250 181 L HA 0.714 5.073 4.340 0.033 0.000 0.252 181 L C 0.646 177.522 176.870 0.011 0.000 1.054 181 L CA -1.386 53.464 54.840 0.015 0.000 0.856 181 L CB 2.011 44.142 42.059 0.120 0.000 1.443 181 L HN 0.659 nan 8.230 nan 0.000 0.427 182 T N -3.522 111.062 114.554 0.049 0.000 2.918 182 T HA 0.213 4.583 4.350 0.033 0.000 0.283 182 T C 0.697 175.441 174.700 0.073 0.000 1.001 182 T CA -0.691 61.431 62.100 0.036 0.000 1.041 182 T CB 1.820 70.709 68.868 0.035 0.000 1.028 182 T HN 0.678 nan 8.240 nan 0.000 0.511 183 K N 0.903 121.333 120.400 0.049 0.000 2.074 183 K HA -0.226 4.114 4.320 0.033 0.000 0.209 183 K C 1.270 177.946 176.600 0.128 0.000 1.048 183 K CA 2.266 58.605 56.287 0.088 0.000 0.926 183 K CB -0.450 32.078 32.500 0.047 0.000 0.713 183 K HN 0.738 nan 8.250 nan 0.000 0.444 184 D N 0.183 120.629 120.400 0.075 0.000 2.088 184 D HA -0.227 4.432 4.640 0.033 0.000 0.191 184 D C 1.865 178.197 176.300 0.054 0.000 0.992 184 D CA 1.842 55.873 54.000 0.052 0.000 0.831 184 D CB -0.110 40.706 40.800 0.027 0.000 0.973 184 D HN 0.414 nan 8.370 nan 0.000 0.447 185 E N -0.512 119.732 120.200 0.074 0.000 2.070 185 E HA -0.311 4.058 4.350 0.033 0.000 0.197 185 E C 2.083 178.766 176.600 0.139 0.000 1.004 185 E CA 1.003 57.451 56.400 0.081 0.000 0.805 185 E CB -0.358 29.429 29.700 0.145 0.000 0.744 185 E HN 0.460 nan 8.360 nan 0.000 0.451 186 Y N 1.557 121.933 120.300 0.126 0.000 2.193 186 Y HA -0.186 4.383 4.550 0.032 0.000 0.285 186 Y C 1.479 177.488 175.900 0.182 0.000 1.166 186 Y CA 2.137 60.368 58.100 0.218 0.000 1.181 186 Y CB 0.044 38.538 38.460 0.056 0.000 0.976 186 Y HN 0.136 nan 8.280 nan 0.000 0.520 187 E N -0.186 120.036 120.200 0.036 0.000 2.502 187 E HA -0.040 4.330 4.350 0.033 0.000 0.194 187 E C 1.543 178.057 176.600 -0.142 0.000 1.062 187 E CA 0.028 56.385 56.400 -0.071 0.000 0.867 187 E CB 0.090 29.808 29.700 0.031 0.000 0.888 187 E HN 0.518 nan 8.360 nan 0.000 0.510 188 R N 0.211 120.556 120.500 -0.259 0.000 2.254 188 R HA 0.141 4.500 4.340 0.033 0.000 0.195 188 R C 0.320 176.305 176.300 -0.525 0.000 0.957 188 R CA 0.436 56.292 56.100 -0.407 0.000 1.024 188 R CB 0.099 30.066 30.300 -0.556 0.000 0.952 188 R HN 0.318 nan 8.270 nan 0.000 0.484 189 H N -0.611 118.402 119.070 -0.095 0.000 2.651 189 H HA 0.320 4.896 4.556 0.033 0.000 0.353 189 H C 0.575 175.789 175.328 -0.190 0.000 1.178 189 H CA -0.864 55.074 56.048 -0.184 0.000 1.224 189 H CB 1.340 30.900 29.762 -0.335 0.000 1.702 189 H HN -0.216 nan 8.280 nan 0.000 0.550 190 N N -0.159 118.488 118.700 -0.088 0.000 2.523 190 N HA -0.027 4.732 4.740 0.033 0.000 0.209 190 N C 0.283 175.701 175.510 -0.154 0.000 1.039 190 N CA 0.379 53.373 53.050 -0.093 0.000 1.002 190 N CB -0.044 38.400 38.487 -0.071 0.000 1.270 190 N HN 0.402 nan 8.380 nan 0.000 0.481 191 S N 0.058 115.607 115.700 -0.252 0.000 2.499 191 S HA 0.390 4.880 4.470 0.033 0.000 0.279 191 S C -1.391 172.895 174.600 -0.523 0.000 1.219 191 S CA -0.425 57.596 58.200 -0.298 0.000 1.062 191 S CB -0.052 63.032 63.200 -0.193 0.000 0.978 191 S HN 0.153 nan 8.310 nan 0.000 0.489 192 Y N 2.590 122.625 120.300 -0.442 0.000 2.332 192 Y HA 0.370 4.939 4.550 0.031 0.000 0.326 192 Y C 0.489 176.309 175.900 -0.133 0.000 0.978 192 Y CA -0.598 57.333 58.100 -0.281 0.000 1.205 192 Y CB 2.114 40.319 38.460 -0.425 0.000 1.131 192 Y HN 0.532 nan 8.280 nan 0.000 0.462 193 T N 2.842 117.446 114.554 0.083 0.000 2.823 193 T HA 0.348 4.718 4.350 0.033 0.000 0.279 193 T C -1.133 173.441 174.700 -0.210 0.000 0.998 193 T CA -0.509 61.572 62.100 -0.031 0.000 0.994 193 T CB 1.077 69.899 68.868 -0.076 0.000 0.960 193 T HN 0.715 nan 8.240 nan 0.000 0.448 194 c N 4.584 122.906 118.600 -0.464 0.000 2.301 194 c HA 0.706 5.295 4.570 0.033 0.000 0.323 194 c C -0.115 173.690 174.090 -0.476 0.000 1.265 194 c CA -0.509 55.277 56.329 -0.906 0.000 1.503 194 c CB -0.719 41.201 42.510 -0.983 0.000 2.195 194 c HN 1.035 nan 8.230 nan 0.000 0.477 195 E N 4.389 124.340 120.200 -0.415 0.000 2.256 195 E HA 0.768 5.138 4.350 0.033 0.000 0.267 195 E C -1.250 175.221 176.600 -0.214 0.000 0.892 195 E CA -0.566 55.688 56.400 -0.243 0.000 0.775 195 E CB 2.036 31.635 29.700 -0.169 0.000 1.207 195 E HN 0.912 nan 8.360 nan 0.000 0.420 196 A N 2.867 125.591 122.820 -0.160 0.000 2.402 196 A HA 0.483 4.823 4.320 0.033 0.000 0.291 196 A C -0.908 176.621 177.584 -0.091 0.000 1.051 196 A CA -0.668 51.282 52.037 -0.145 0.000 0.716 196 A CB 1.789 20.682 19.000 -0.178 0.000 1.223 196 A HN 0.529 nan 8.150 nan 0.000 0.425 197 T N 3.033 117.544 114.554 -0.072 0.000 2.795 197 T HA 0.600 4.970 4.350 0.033 0.000 0.282 197 T C -0.556 174.137 174.700 -0.012 0.000 0.980 197 T CA -0.066 62.010 62.100 -0.039 0.000 1.012 197 T CB 0.524 69.366 68.868 -0.044 0.000 0.936 197 T HN 0.686 nan 8.240 nan 0.000 0.457 198 H N 1.946 120.960 119.070 -0.093 0.000 2.996 198 H HA 0.235 4.818 4.556 0.045 0.000 0.368 198 H C 0.700 176.004 175.328 -0.040 0.000 1.185 198 H CA -0.742 55.251 56.048 -0.092 0.000 1.160 198 H CB 1.829 31.510 29.762 -0.136 0.000 1.820 198 H HN 0.675 nan 8.280 nan 0.000 0.547 199 K N 0.660 120.749 120.400 -0.517 0.000 2.442 199 K HA -0.098 4.242 4.320 0.033 0.000 0.199 199 K C 0.897 177.475 176.600 -0.037 0.000 1.044 199 K CA 1.865 58.015 56.287 -0.228 0.000 0.941 199 K CB -0.237 32.118 32.500 -0.241 0.000 0.759 199 K HN 0.460 nan 8.250 nan 0.000 0.472 200 T N -2.109 112.522 114.554 0.130 0.000 3.215 200 T HA 0.055 4.425 4.350 0.033 0.000 0.254 200 T C 0.450 175.213 174.700 0.104 0.000 1.149 200 T CA 0.034 62.242 62.100 0.181 0.000 1.042 200 T CB 0.023 69.065 68.868 0.291 0.000 0.966 200 T HN 0.235 nan 8.240 nan 0.000 0.534 201 S N -0.457 115.281 115.700 0.065 0.000 2.597 201 S HA 0.414 4.904 4.470 0.033 0.000 0.274 201 S C 0.756 175.364 174.600 0.013 0.000 1.132 201 S CA -0.007 58.214 58.200 0.036 0.000 0.835 201 S CB 1.008 64.230 63.200 0.038 0.000 1.092 201 S HN 0.344 nan 8.310 nan 0.000 0.457 202 T N -0.008 114.548 114.554 0.005 0.000 3.044 202 T HA 0.306 4.676 4.350 0.033 0.000 0.255 202 T C 0.684 175.378 174.700 -0.010 0.000 1.073 202 T CA 0.334 62.431 62.100 -0.006 0.000 1.125 202 T CB -0.156 68.709 68.868 -0.005 0.000 0.908 202 T HN 0.384 nan 8.240 nan 0.000 0.480 203 S N 3.247 118.942 115.700 -0.008 0.000 2.565 203 S HA 0.572 5.062 4.470 0.033 0.000 0.290 203 S C -2.463 172.126 174.600 -0.018 0.000 1.150 203 S CA -1.210 56.981 58.200 -0.015 0.000 1.058 203 S CB 1.454 64.646 63.200 -0.013 0.000 1.032 203 S HN 0.351 nan 8.310 nan 0.000 0.510 204 P HA 0.335 nan 4.420 nan 0.000 0.276 204 P C -0.907 176.365 177.300 -0.048 0.000 1.244 204 P CA -0.501 62.574 63.100 -0.043 0.000 0.801 204 P CB 0.592 32.257 31.700 -0.058 0.000 1.006 205 I N 1.692 122.226 120.570 -0.060 0.000 2.329 205 I HA 0.090 4.280 4.170 0.033 0.000 0.295 205 I C 0.166 176.231 176.117 -0.087 0.000 1.109 205 I CA -0.534 60.728 61.300 -0.062 0.000 1.297 205 I CB 0.592 38.554 38.000 -0.064 0.000 1.433 205 I HN -0.020 nan 8.210 nan 0.000 0.509 206 V N 6.887 126.756 119.914 -0.075 0.000 2.383 206 V HA 0.305 4.444 4.120 0.033 0.000 0.275 206 V C 0.120 176.165 176.094 -0.080 0.000 1.036 206 V CA -0.501 61.746 62.300 -0.089 0.000 0.889 206 V CB 1.288 33.069 31.823 -0.071 0.000 0.985 206 V HN 0.511 nan 8.190 nan 0.000 0.459 207 K N 3.586 123.922 120.400 -0.106 0.000 2.376 207 K HA 0.765 5.105 4.320 0.033 0.000 0.257 207 K C -0.471 176.098 176.600 -0.052 0.000 0.939 207 K CA -0.186 56.054 56.287 -0.079 0.000 0.809 207 K CB 1.891 34.328 32.500 -0.105 0.000 1.121 207 K HN 0.904 nan 8.250 nan 0.000 0.425 208 S N 1.769 117.480 115.700 0.018 0.000 2.705 208 S HA 0.846 5.336 4.470 0.033 0.000 0.280 208 S C -1.183 173.543 174.600 0.209 0.000 1.174 208 S CA -0.997 57.249 58.200 0.076 0.000 0.823 208 S CB 0.927 64.121 63.200 -0.010 0.000 1.162 208 S HN 0.562 nan 8.310 nan 0.000 0.487 209 F N -1.173 118.837 119.950 0.101 0.000 2.703 209 F HA 0.756 5.301 4.527 0.030 0.000 0.308 209 F C -1.817 174.073 175.800 0.151 0.000 1.126 209 F CA -0.966 57.096 58.000 0.103 0.000 0.959 209 F CB 0.997 40.059 39.000 0.104 0.000 1.297 209 F HN 0.542 nan 8.300 nan 0.000 0.441 210 N N 1.914 120.728 118.700 0.190 0.000 2.444 210 N HA 0.439 5.199 4.740 0.033 0.000 0.262 210 N C -0.651 175.019 175.510 0.267 0.000 0.974 210 N CA -0.932 52.170 53.050 0.087 0.000 0.933 210 N CB 1.263 39.795 38.487 0.075 0.000 1.137 210 N HN 0.775 nan 8.380 nan 0.000 0.498 211 R N 0.000 120.653 120.500 0.255 0.000 2.786 211 R HA 0.000 4.360 4.340 0.033 0.000 0.208 211 R CA 0.000 56.306 56.100 0.343 0.000 0.921 211 R CB 0.000 30.434 30.300 0.223 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535