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 1nnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 1.561 122.788 121.223 0.008 0.000 2.483 2 L HA 0.147 4.489 4.340 0.004 0.000 0.275 2 L C 1.092 177.970 176.870 0.013 0.000 1.220 2 L CA 0.783 55.628 54.840 0.009 0.000 0.833 2 L CB 0.188 42.249 42.059 0.003 0.000 1.102 2 L HN 0.623 nan 8.230 nan 0.000 0.490 3 T N -2.495 112.069 114.554 0.017 0.000 2.975 3 T HA 0.508 4.860 4.350 0.004 0.000 0.257 3 T C 0.536 175.251 174.700 0.024 0.000 1.003 3 T CA 0.159 62.272 62.100 0.021 0.000 0.932 3 T CB 0.806 69.690 68.868 0.025 0.000 1.087 3 T HN 0.952 nan 8.240 nan 0.000 0.512 4 G N 1.002 109.815 108.800 0.022 0.000 2.352 4 G HA2 0.354 4.316 3.960 0.004 0.000 0.283 4 G HA3 0.354 4.316 3.960 0.004 0.000 0.283 4 G C -2.200 172.711 174.900 0.019 0.000 1.308 4 G CA -0.726 44.389 45.100 0.025 0.000 0.892 4 G HN 0.445 nan 8.290 nan 0.000 0.504 5 L N 1.513 122.751 121.223 0.025 0.000 2.276 5 L HA 0.528 4.870 4.340 0.004 0.000 0.286 5 L C 1.379 178.278 176.870 0.048 0.000 1.061 5 L CA -0.354 54.491 54.840 0.009 0.000 0.807 5 L CB 1.127 43.194 42.059 0.014 0.000 1.177 5 L HN 0.729 nan 8.230 nan 0.000 0.429 6 N N 2.746 121.466 118.700 0.034 0.000 2.349 6 N HA -0.001 4.741 4.740 0.004 0.000 0.180 6 N C -0.502 175.159 175.510 0.252 0.000 1.024 6 N CA 0.592 53.740 53.050 0.164 0.000 0.869 6 N CB 0.335 38.937 38.487 0.192 0.000 1.022 6 N HN 0.821 nan 8.380 nan 0.000 0.433 7 H N -1.337 117.651 119.070 -0.136 0.000 3.024 7 H HA 0.304 4.863 4.556 0.004 0.000 0.324 7 H C -1.933 173.202 175.328 -0.321 0.000 1.347 7 H CA -0.826 55.019 56.048 -0.339 0.000 1.182 7 H CB 0.643 29.759 29.762 -1.076 0.000 1.889 7 H HN 0.001 nan 8.280 nan 0.000 0.528 8 L N 1.404 122.479 121.223 -0.247 0.000 2.341 8 L HA 0.596 4.939 4.340 0.004 0.000 0.278 8 L C -0.810 175.877 176.870 -0.306 0.000 1.005 8 L CA 0.120 54.771 54.840 -0.316 0.000 0.818 8 L CB 2.044 43.926 42.059 -0.295 0.000 1.259 8 L HN 0.810 nan 8.230 nan 0.000 0.418 9 T N 6.359 120.723 114.554 -0.316 0.000 2.812 9 T HA 0.607 4.959 4.350 0.004 0.000 0.282 9 T C -0.605 173.898 174.700 -0.327 0.000 0.990 9 T CA -0.284 61.664 62.100 -0.253 0.000 0.960 9 T CB 0.904 69.682 68.868 -0.151 0.000 0.948 9 T HN 0.454 nan 8.240 nan 0.000 0.438 10 L N 2.636 123.639 121.223 -0.367 0.000 2.325 10 L HA 0.700 5.042 4.340 0.004 0.000 0.281 10 L C 0.543 177.231 176.870 -0.304 0.000 1.004 10 L CA -1.251 53.313 54.840 -0.461 0.000 0.823 10 L CB 1.485 43.144 42.059 -0.666 0.000 1.236 10 L HN 0.690 nan 8.230 nan 0.000 0.415 11 A N 3.655 126.294 122.820 -0.302 0.000 2.477 11 A HA 0.576 4.898 4.320 0.004 0.000 0.246 11 A C -0.149 177.324 177.584 -0.185 0.000 1.078 11 A CA -0.229 51.554 52.037 -0.424 0.000 0.770 11 A CB 0.435 18.873 19.000 -0.936 0.000 1.011 11 A HN 0.631 nan 8.150 nan 0.000 0.494 12 V N -0.999 118.863 119.914 -0.086 0.000 2.932 12 V HA 0.762 4.885 4.120 0.004 0.000 0.307 12 V C 0.389 176.533 176.094 0.084 0.000 1.147 12 V CA -0.097 62.270 62.300 0.110 0.000 0.951 12 V CB 1.095 32.955 31.823 0.061 0.000 1.031 12 V HN 1.392 nan 8.190 nan 0.000 0.426 13 A N 1.999 124.904 122.820 0.142 0.000 2.030 13 A HA 0.281 4.603 4.320 0.004 0.000 0.215 13 A C 0.812 178.419 177.584 0.038 0.000 1.164 13 A CA 1.397 53.494 52.037 0.101 0.000 0.697 13 A CB -0.185 18.874 19.000 0.098 0.000 0.827 13 A HN 0.992 nan 8.150 nan 0.000 0.457 14 D N -0.467 119.952 120.400 0.031 0.000 2.375 14 D HA 0.303 4.945 4.640 0.004 0.000 0.259 14 D C 0.527 176.831 176.300 0.006 0.000 1.235 14 D CA -0.507 53.500 54.000 0.012 0.000 0.924 14 D CB 0.897 41.708 40.800 0.019 0.000 1.143 14 D HN -0.035 nan 8.370 nan 0.000 0.529 15 L N 5.965 127.172 121.223 -0.027 0.000 1.994 15 L HA 0.051 4.393 4.340 0.004 0.000 0.208 15 L C -0.884 175.975 176.870 -0.018 0.000 1.071 15 L CA 2.004 56.812 54.840 -0.054 0.000 0.745 15 L CB -1.022 40.960 42.059 -0.128 0.000 0.892 15 L HN 0.343 nan 8.230 nan 0.000 0.431 16 P HA -0.146 nan 4.420 nan 0.000 0.217 16 P C 1.410 178.742 177.300 0.053 0.000 1.150 16 P CA 2.012 65.123 63.100 0.018 0.000 0.832 16 P CB -0.201 31.507 31.700 0.013 0.000 0.787 17 A N -0.308 122.545 122.820 0.055 0.000 1.930 17 A HA -0.104 4.218 4.320 0.004 0.000 0.217 17 A C 2.520 180.184 177.584 0.134 0.000 1.175 17 A CA 1.823 53.910 52.037 0.082 0.000 0.627 17 A CB -1.436 17.599 19.000 0.057 0.000 0.815 17 A HN 0.142 nan 8.150 nan 0.000 0.443 18 S N -0.350 115.428 115.700 0.131 0.000 2.355 18 S HA -0.072 4.400 4.470 0.004 0.000 0.222 18 S C 1.817 176.627 174.600 0.349 0.000 1.031 18 S CA 1.319 59.658 58.200 0.232 0.000 0.993 18 S CB -0.421 62.881 63.200 0.169 0.000 0.859 18 S HN 0.540 nan 8.310 nan 0.000 0.453 19 I N 1.564 122.253 120.570 0.198 0.000 2.226 19 I HA -0.235 3.938 4.170 0.004 0.000 0.245 19 I C 2.624 178.856 176.117 0.192 0.000 1.100 19 I CA 1.133 62.538 61.300 0.175 0.000 1.374 19 I CB -0.425 37.622 38.000 0.079 0.000 1.057 19 I HN 0.263 nan 8.210 nan 0.000 0.413 20 A N 0.457 123.374 122.820 0.161 0.000 1.908 20 A HA -0.270 4.053 4.320 0.004 0.000 0.218 20 A C 2.236 179.910 177.584 0.150 0.000 1.181 20 A CA 1.645 53.763 52.037 0.135 0.000 0.627 20 A CB -0.947 18.121 19.000 0.114 0.000 0.818 20 A HN 0.489 nan 8.150 nan 0.000 0.445 21 F N -0.996 118.968 119.950 0.023 0.000 2.098 21 F HA -0.120 4.409 4.527 0.003 0.000 0.294 21 F C 2.170 177.922 175.800 -0.080 0.000 1.107 21 F CA 1.726 59.688 58.000 -0.064 0.000 1.234 21 F CB -0.364 38.562 39.000 -0.123 0.000 1.002 21 F HN 0.265 nan 8.300 nan 0.000 0.472 22 Y N 0.271 120.736 120.300 0.275 0.000 2.181 22 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 22 Y C 2.805 178.799 175.900 0.156 0.000 1.146 22 Y CA 1.947 60.115 58.100 0.113 0.000 1.164 22 Y CB -0.555 37.836 38.460 -0.115 0.000 0.982 22 Y HN 0.025 nan 8.280 nan 0.000 0.515 23 R N 0.258 120.909 120.500 0.252 0.000 2.055 23 R HA -0.120 4.222 4.340 0.004 0.000 0.226 23 R C 1.287 177.643 176.300 0.093 0.000 1.135 23 R CA 1.829 58.046 56.100 0.196 0.000 0.959 23 R CB -0.140 30.253 30.300 0.154 0.000 0.854 23 R HN 0.248 nan 8.270 nan 0.000 0.431 24 D N 0.065 120.484 120.400 0.033 0.000 2.249 24 D HA -0.059 4.583 4.640 0.004 0.000 0.205 24 D C 1.650 177.875 176.300 -0.126 0.000 0.962 24 D CA 0.646 54.627 54.000 -0.031 0.000 0.860 24 D CB 0.321 41.105 40.800 -0.026 0.000 0.955 24 D HN 0.170 nan 8.370 nan 0.000 0.505 25 L N -0.296 120.797 121.223 -0.217 0.000 2.362 25 L HA 0.086 4.428 4.340 0.004 0.000 0.204 25 L C 1.795 178.535 176.870 -0.217 0.000 1.060 25 L CA 0.694 55.316 54.840 -0.362 0.000 0.827 25 L CB -0.092 41.592 42.059 -0.624 0.000 1.027 25 L HN -0.063 nan 8.230 nan 0.000 0.474 26 L N -0.812 120.333 121.223 -0.130 0.000 2.513 26 L HA 0.377 4.719 4.340 0.004 0.000 0.222 26 L C 1.532 178.460 176.870 0.097 0.000 1.096 26 L CA 0.940 55.837 54.840 0.094 0.000 0.857 26 L CB -0.473 41.708 42.059 0.204 0.000 1.026 26 L HN 0.378 nan 8.230 nan 0.000 0.469 27 G N -1.367 107.482 108.800 0.082 0.000 2.157 27 G HA2 -0.311 3.651 3.960 0.004 0.000 0.248 27 G HA3 -0.311 3.651 3.960 0.004 0.000 0.248 27 G C 0.337 175.236 174.900 -0.003 0.000 0.979 27 G CA -0.186 44.924 45.100 0.016 0.000 0.650 27 G HN 0.144 nan 8.290 nan 0.000 0.529 28 F N 0.650 120.611 119.950 0.019 0.000 2.563 28 F HA 0.420 4.949 4.527 0.003 0.000 0.363 28 F C 1.250 177.083 175.800 0.056 0.000 1.123 28 F CA 0.209 58.238 58.000 0.048 0.000 1.307 28 F CB 0.540 39.601 39.000 0.103 0.000 1.115 28 F HN 0.194 nan 8.300 nan 0.000 0.592 29 R N 3.292 123.911 120.500 0.198 0.000 2.234 29 R HA 0.400 4.743 4.340 0.004 0.000 0.324 29 R C -1.131 175.281 176.300 0.186 0.000 1.054 29 R CA -0.787 55.401 56.100 0.147 0.000 0.912 29 R CB 0.411 30.762 30.300 0.086 0.000 1.030 29 R HN 0.619 nan 8.270 nan 0.000 0.455 30 L N 4.641 125.958 121.223 0.157 0.000 2.456 30 L HA 0.122 4.465 4.340 0.004 0.000 0.277 30 L C 0.387 177.335 176.870 0.131 0.000 1.124 30 L CA 0.800 55.729 54.840 0.148 0.000 0.880 30 L CB 0.818 42.948 42.059 0.118 0.000 1.192 30 L HN 0.803 nan 8.230 nan 0.000 0.463 31 E N 4.027 124.323 120.200 0.160 0.000 2.201 31 E HA 0.368 4.720 4.350 0.004 0.000 0.193 31 E C -0.020 176.678 176.600 0.162 0.000 0.957 31 E CA 0.787 57.269 56.400 0.137 0.000 0.858 31 E CB 0.563 30.337 29.700 0.123 0.000 0.816 31 E HN 0.685 nan 8.360 nan 0.000 0.475 32 A N 0.877 123.834 122.820 0.229 0.000 2.608 32 A HA 0.685 5.007 4.320 0.004 0.000 0.292 32 A C -1.031 176.693 177.584 0.235 0.000 1.066 32 A CA -0.796 51.374 52.037 0.222 0.000 0.676 32 A CB 1.545 20.695 19.000 0.250 0.000 1.277 32 A HN 0.108 nan 8.150 nan 0.000 0.413 33 R N -0.685 119.957 120.500 0.236 0.000 2.764 33 R HA 0.851 5.193 4.340 0.004 0.000 0.270 33 R C -1.104 175.398 176.300 0.337 0.000 1.014 33 R CA -0.535 55.672 56.100 0.178 0.000 0.904 33 R CB 1.212 31.513 30.300 0.000 0.000 1.236 33 R HN 1.563 nan 8.270 nan 0.000 0.466 34 W N 0.085 121.326 121.300 -0.099 0.000 2.871 34 W HA 0.450 5.111 4.660 0.002 0.000 0.416 34 W C -0.485 175.997 176.519 -0.062 0.000 1.108 34 W CA -0.605 56.695 57.345 -0.075 0.000 1.179 34 W CB 0.040 29.444 29.460 -0.093 0.000 1.479 34 W HN 0.429 nan 8.180 nan 0.000 0.598 35 D N -0.108 120.340 120.400 0.080 0.000 2.133 35 D HA -0.184 4.459 4.640 0.004 0.000 0.195 35 D C 1.654 177.831 176.300 -0.206 0.000 0.997 35 D CA 1.902 55.882 54.000 -0.033 0.000 0.840 35 D CB 0.022 40.874 40.800 0.087 0.000 0.947 35 D HN 0.319 nan 8.370 nan 0.000 0.452 36 Q N -0.561 119.030 119.800 -0.349 0.000 2.179 36 Q HA 0.440 4.782 4.340 0.004 0.000 0.213 36 Q C 0.712 176.292 176.000 -0.700 0.000 0.833 36 Q CA -0.060 55.556 55.803 -0.312 0.000 0.990 36 Q CB 1.809 30.583 28.738 0.060 0.000 1.132 36 Q HN 0.203 nan 8.270 nan 0.000 0.493 37 G N -0.206 107.686 108.800 -1.515 0.000 2.321 37 G HA2 0.588 4.551 3.960 0.004 0.000 0.296 37 G HA3 0.588 4.551 3.960 0.004 0.000 0.296 37 G C -1.916 171.860 174.900 -1.872 0.000 1.287 37 G CA -0.088 44.047 45.100 -1.608 0.000 0.846 37 G HN 0.169 nan 8.290 nan 0.000 0.508 38 A N -1.110 121.012 122.820 -1.164 0.000 2.572 38 A HA 0.837 5.159 4.320 0.004 0.000 0.295 38 A C -1.891 175.654 177.584 -0.066 0.000 1.072 38 A CA -0.632 51.106 52.037 -0.497 0.000 0.691 38 A CB 1.140 20.000 19.000 -0.233 0.000 1.291 38 A HN 1.000 nan 8.150 nan 0.000 0.404 39 Y N 0.681 121.178 120.300 0.328 0.000 2.341 39 Y HA 0.621 5.173 4.550 0.004 0.000 0.338 39 Y C -0.392 175.651 175.900 0.238 0.000 0.965 39 Y CA -0.744 57.573 58.100 0.361 0.000 1.108 39 Y CB 1.766 40.463 38.460 0.395 0.000 1.180 39 Y HN 0.561 nan 8.280 nan 0.000 0.458 40 L N 2.344 123.818 121.223 0.419 0.000 2.283 40 L HA 0.611 4.953 4.340 0.004 0.000 0.259 40 L C -0.838 176.284 176.870 0.419 0.000 1.027 40 L CA -0.909 54.131 54.840 0.334 0.000 0.828 40 L CB 2.407 44.601 42.059 0.224 0.000 1.380 40 L HN 0.574 nan 8.230 nan 0.000 0.425 41 E N 0.814 121.257 120.200 0.405 0.000 2.304 41 E HA 0.541 4.893 4.350 0.004 0.000 0.277 41 E C -2.000 174.686 176.600 0.143 0.000 0.898 41 E CA -0.658 55.922 56.400 0.300 0.000 0.764 41 E CB 2.218 31.999 29.700 0.135 0.000 1.216 41 E HN 0.470 nan 8.360 nan 0.000 0.419 42 L N 5.590 126.806 121.223 -0.010 0.000 2.417 42 L HA 0.585 4.928 4.340 0.004 0.000 0.259 42 L C 0.352 177.138 176.870 -0.139 0.000 1.023 42 L CA 0.980 55.611 54.840 -0.348 0.000 0.901 42 L CB 0.847 42.249 42.059 -1.095 0.000 1.227 42 L HN 0.874 nan 8.230 nan 0.000 0.454 43 G N 3.021 111.768 108.800 -0.089 0.000 2.557 43 G HA2 -0.392 3.571 3.960 0.004 0.000 0.292 43 G HA3 -0.392 3.571 3.960 0.004 0.000 0.292 43 G C 0.746 175.649 174.900 0.005 0.000 1.162 43 G CA 0.695 45.773 45.100 -0.038 0.000 0.964 43 G HN 1.241 nan 8.290 nan 0.000 0.541 44 S N -0.184 115.536 115.700 0.032 0.000 2.535 44 S HA 0.522 4.994 4.470 0.004 0.000 0.214 44 S C 0.973 175.645 174.600 0.120 0.000 0.980 44 S CA 1.000 59.235 58.200 0.059 0.000 0.907 44 S CB 0.346 63.577 63.200 0.052 0.000 0.790 44 S HN 1.357 nan 8.310 nan 0.000 0.510 45 L N 2.894 124.203 121.223 0.142 0.000 2.410 45 L HA 0.438 4.781 4.340 0.004 0.000 0.273 45 L C -0.641 176.432 176.870 0.338 0.000 1.144 45 L CA -0.277 54.704 54.840 0.235 0.000 0.863 45 L CB 0.265 42.484 42.059 0.267 0.000 1.140 45 L HN 0.530 nan 8.230 nan 0.000 0.463 46 W N 7.964 129.343 121.300 0.131 0.000 2.282 46 W HA 0.433 5.095 4.660 0.003 0.000 0.322 46 W C -1.744 174.852 176.519 0.129 0.000 1.011 46 W CA -1.644 55.764 57.345 0.105 0.000 1.392 46 W CB 0.936 30.413 29.460 0.029 0.000 1.215 46 W HN 0.458 nan 8.180 nan 0.000 0.394 47 L N 8.391 129.823 121.223 0.348 0.000 2.264 47 L HA 0.484 4.826 4.340 0.004 0.000 0.289 47 L C -0.531 176.372 176.870 0.055 0.000 1.044 47 L CA -0.301 54.558 54.840 0.032 0.000 0.807 47 L CB 0.969 42.950 42.059 -0.129 0.000 1.192 47 L HN 0.489 nan 8.230 nan 0.000 0.425 48 C N 6.616 125.861 119.300 -0.092 0.000 2.355 48 C HA 0.661 5.123 4.460 0.004 0.000 0.332 48 C C -0.386 174.536 174.990 -0.113 0.000 1.255 48 C CA -0.939 58.122 59.018 0.072 0.000 1.792 48 C CB 0.029 27.866 27.740 0.163 0.000 2.300 48 C HN 0.838 nan 8.230 nan 0.000 0.515 49 L N 5.202 126.349 121.223 -0.127 0.000 2.313 49 L HA 0.477 4.820 4.340 0.004 0.000 0.283 49 L C 0.140 176.868 176.870 -0.236 0.000 1.013 49 L CA 0.030 54.739 54.840 -0.219 0.000 0.816 49 L CB 1.763 43.685 42.059 -0.229 0.000 1.236 49 L HN 0.749 nan 8.230 nan 0.000 0.419 50 S N 4.018 119.597 115.700 -0.202 0.000 2.498 50 S HA 0.328 4.800 4.470 0.004 0.000 0.324 50 S C -0.209 174.279 174.600 -0.188 0.000 1.071 50 S CA -0.762 57.332 58.200 -0.177 0.000 1.113 50 S CB 0.681 63.805 63.200 -0.127 0.000 0.976 50 S HN 0.595 nan 8.310 nan 0.000 0.462 51 R N 3.806 124.183 120.500 -0.205 0.000 2.351 51 R HA 0.146 4.488 4.340 0.004 0.000 0.318 51 R C -0.744 175.493 176.300 -0.103 0.000 1.055 51 R CA 0.520 56.524 56.100 -0.160 0.000 0.968 51 R CB 0.132 30.317 30.300 -0.192 0.000 0.974 51 R HN 0.695 nan 8.270 nan 0.000 0.439 52 E N 6.517 126.672 120.200 -0.074 0.000 2.528 52 E HA 0.142 4.494 4.350 0.004 0.000 0.277 52 E C -2.010 174.616 176.600 0.043 0.000 0.980 52 E CA -1.653 54.722 56.400 -0.041 0.000 0.796 52 E CB 2.140 31.766 29.700 -0.124 0.000 1.427 52 E HN 0.504 nan 8.360 nan 0.000 0.394 53 P HA -0.115 nan 4.420 nan 0.000 0.221 53 P C 0.632 177.972 177.300 0.066 0.000 1.155 53 P CA 0.730 63.858 63.100 0.046 0.000 0.812 53 P CB 0.529 32.239 31.700 0.017 0.000 0.801 54 Q N -0.654 119.187 119.800 0.068 0.000 2.265 54 Q HA 0.040 4.382 4.340 0.004 0.000 0.217 54 Q C -0.136 175.935 176.000 0.119 0.000 0.916 54 Q CA -0.281 55.562 55.803 0.065 0.000 0.948 54 Q CB -1.375 27.390 28.738 0.047 0.000 1.020 54 Q HN 0.355 nan 8.270 nan 0.000 0.462 55 Y N -0.076 120.211 120.300 -0.022 0.000 2.336 55 Y HA 0.460 5.012 4.550 0.004 0.000 0.335 55 Y C 1.208 177.084 175.900 -0.041 0.000 1.046 55 Y CA -0.769 57.315 58.100 -0.027 0.000 1.198 55 Y CB 1.057 39.505 38.460 -0.020 0.000 1.182 55 Y HN 0.080 nan 8.280 nan 0.000 0.502 56 G N 2.837 111.399 108.800 -0.396 0.000 3.393 56 G HA2 0.456 4.418 3.960 0.004 0.000 0.255 56 G HA3 0.456 4.418 3.960 0.004 0.000 0.255 56 G C 0.320 174.876 174.900 -0.573 0.000 1.097 56 G CA 0.168 45.037 45.100 -0.385 0.000 0.780 56 G HN 1.279 nan 8.290 nan 0.000 0.540 57 G N 0.377 108.481 108.800 -1.161 0.000 2.663 57 G HA2 0.036 3.999 3.960 0.004 0.000 0.686 57 G HA3 0.036 3.999 3.960 0.004 0.000 0.686 57 G C -2.745 171.751 174.900 -0.673 0.000 1.288 57 G CA -0.574 43.946 45.100 -0.967 0.000 0.836 57 G HN 0.270 nan 8.290 nan 0.000 0.584 58 P HA 0.534 nan 4.420 nan 0.000 0.274 58 P C 0.540 177.751 177.300 -0.148 0.000 1.231 58 P CA 0.538 63.571 63.100 -0.112 0.000 0.790 58 P CB 0.915 32.580 31.700 -0.058 0.000 0.951 59 A N 1.920 124.689 122.820 -0.084 0.000 2.292 59 A HA 0.474 4.796 4.320 0.004 0.000 0.265 59 A C 0.563 178.088 177.584 -0.097 0.000 1.133 59 A CA -0.056 51.930 52.037 -0.084 0.000 0.807 59 A CB -0.515 18.456 19.000 -0.048 0.000 1.102 59 A HN 0.573 nan 8.150 nan 0.000 0.502 60 A N 1.441 124.213 122.820 -0.080 0.000 2.923 60 A HA 0.525 4.848 4.320 0.004 0.000 0.306 60 A C -0.193 177.357 177.584 -0.056 0.000 1.542 60 A CA -0.205 51.784 52.037 -0.080 0.000 1.225 60 A CB -0.732 18.232 19.000 -0.061 0.000 1.147 60 A HN 0.821 nan 8.150 nan 0.000 0.542 61 D N -0.460 119.898 120.400 -0.071 0.000 2.636 61 D HA 0.109 4.751 4.640 0.004 0.000 0.275 61 D C -0.295 175.989 176.300 -0.026 0.000 1.130 61 D CA -0.600 53.386 54.000 -0.024 0.000 1.031 61 D CB 0.572 41.362 40.800 -0.017 0.000 1.451 61 D HN 0.131 nan 8.370 nan 0.000 0.505 62 Y N 0.326 120.566 120.300 -0.100 0.000 2.462 62 Y HA 0.151 4.704 4.550 0.004 0.000 0.293 62 Y C 0.261 176.157 175.900 -0.008 0.000 1.195 62 Y CA 0.086 58.138 58.100 -0.079 0.000 1.276 62 Y CB -0.250 38.218 38.460 0.013 0.000 1.082 62 Y HN 0.200 nan 8.280 nan 0.000 0.514 63 T N 4.079 118.563 114.554 -0.116 0.000 2.817 63 T HA 0.129 4.481 4.350 0.004 0.000 0.295 63 T C -0.505 173.909 174.700 -0.476 0.000 0.958 63 T CA 0.326 62.301 62.100 -0.209 0.000 1.157 63 T CB -0.289 68.497 68.868 -0.138 0.000 0.898 63 T HN 0.432 nan 8.240 nan 0.000 0.536 64 H N 1.221 119.815 119.070 -0.794 0.000 2.990 64 H HA 0.322 4.880 4.556 0.004 0.000 0.336 64 H C -2.012 172.806 175.328 -0.850 0.000 1.306 64 H CA -1.366 54.069 56.048 -1.021 0.000 1.118 64 H CB 0.683 30.063 29.762 -0.637 0.000 1.856 64 H HN 0.616 nan 8.280 nan 0.000 0.538 65 Y N 0.399 120.564 120.300 -0.226 0.000 2.363 65 Y HA 0.631 5.184 4.550 0.004 0.000 0.325 65 Y C 0.086 175.666 175.900 -0.533 0.000 0.984 65 Y CA -1.026 56.843 58.100 -0.386 0.000 1.248 65 Y CB 1.772 40.022 38.460 -0.351 0.000 1.116 65 Y HN 0.838 nan 8.280 nan 0.000 0.470 66 A N 4.369 127.012 122.820 -0.295 0.000 2.301 66 A HA 0.758 5.080 4.320 0.004 0.000 0.298 66 A C -1.087 176.365 177.584 -0.220 0.000 1.185 66 A CA -0.375 51.544 52.037 -0.197 0.000 0.830 66 A CB 0.133 19.110 19.000 -0.037 0.000 1.112 66 A HN 0.701 nan 8.150 nan 0.000 0.508 67 F N 1.246 121.334 119.950 0.229 0.000 2.492 67 F HA 0.571 5.101 4.527 0.004 0.000 0.327 67 F C 1.176 177.054 175.800 0.131 0.000 1.079 67 F CA -0.574 57.535 58.000 0.182 0.000 0.967 67 F CB 1.992 41.117 39.000 0.208 0.000 1.169 67 F HN 0.684 nan 8.300 nan 0.000 0.472 68 G N 1.834 110.795 108.800 0.268 0.000 2.444 68 G HA2 0.539 4.502 3.960 0.004 0.000 0.268 68 G HA3 0.539 4.502 3.960 0.004 0.000 0.268 68 G C -1.335 173.600 174.900 0.057 0.000 1.203 68 G CA -0.314 44.871 45.100 0.141 0.000 0.835 68 G HN 0.709 nan 8.290 nan 0.000 0.543 69 I N 0.237 120.823 120.570 0.026 0.000 2.842 69 I HA 0.609 4.781 4.170 0.004 0.000 0.297 69 I C -0.009 176.113 176.117 0.008 0.000 1.380 69 I CA -1.020 60.272 61.300 -0.013 0.000 1.018 69 I CB 1.963 39.936 38.000 -0.046 0.000 1.311 69 I HN 0.745 nan 8.210 nan 0.000 0.439 70 A N 4.550 127.375 122.820 0.008 0.000 2.425 70 A HA 0.587 4.909 4.320 0.004 0.000 0.249 70 A C 1.318 178.928 177.584 0.043 0.000 1.084 70 A CA 0.413 52.457 52.037 0.012 0.000 0.781 70 A CB 0.807 19.812 19.000 0.008 0.000 1.019 70 A HN 1.261 nan 8.150 nan 0.000 0.490 71 A N 2.366 125.195 122.820 0.014 0.000 1.929 71 A HA -0.113 4.210 4.320 0.004 0.000 0.221 71 A C 2.281 179.915 177.584 0.083 0.000 1.211 71 A CA 2.961 55.013 52.037 0.026 0.000 0.657 71 A CB -1.082 17.913 19.000 -0.009 0.000 0.827 71 A HN 1.885 nan 8.150 nan 0.000 0.462 72 A N -1.678 121.175 122.820 0.055 0.000 2.119 72 A HA -0.017 4.305 4.320 0.004 0.000 0.217 72 A C 1.534 179.157 177.584 0.065 0.000 1.153 72 A CA 1.509 53.578 52.037 0.053 0.000 0.692 72 A CB -0.228 18.789 19.000 0.028 0.000 0.799 72 A HN 0.503 nan 8.150 nan 0.000 0.458 73 D N -1.917 118.531 120.400 0.081 0.000 2.389 73 D HA 0.064 4.707 4.640 0.004 0.000 0.206 73 D C 1.271 177.637 176.300 0.110 0.000 1.055 73 D CA 0.046 54.090 54.000 0.073 0.000 0.856 73 D CB -0.097 40.728 40.800 0.042 0.000 0.957 73 D HN 0.439 nan 8.370 nan 0.000 0.509 74 F N 2.647 122.610 119.950 0.023 0.000 2.095 74 F HA -0.183 4.347 4.527 0.004 0.000 0.298 74 F C 2.179 178.011 175.800 0.053 0.000 1.104 74 F CA 1.593 59.624 58.000 0.051 0.000 1.232 74 F CB -0.140 38.878 39.000 0.030 0.000 0.987 74 F HN -0.066 nan 8.300 nan 0.000 0.475 75 A N 0.918 123.725 122.820 -0.023 0.000 1.851 75 A HA -0.263 4.059 4.320 0.004 0.000 0.216 75 A C 2.467 179.931 177.584 -0.200 0.000 1.195 75 A CA 1.966 53.924 52.037 -0.132 0.000 0.622 75 A CB -1.077 17.926 19.000 0.005 0.000 0.831 75 A HN 0.466 nan 8.150 nan 0.000 0.444 76 R N -1.823 118.614 120.500 -0.106 0.000 2.105 76 R HA -0.177 4.165 4.340 0.004 0.000 0.239 76 R C 1.973 178.174 176.300 -0.166 0.000 1.135 76 R CA 1.872 57.908 56.100 -0.106 0.000 0.967 76 R CB -0.420 29.857 30.300 -0.039 0.000 0.861 76 R HN 0.560 nan 8.270 nan 0.000 0.442 77 F N 0.783 120.555 119.950 -0.297 0.000 2.060 77 F HA -0.093 4.436 4.527 0.003 0.000 0.295 77 F C 2.228 177.707 175.800 -0.535 0.000 1.120 77 F CA 1.586 59.380 58.000 -0.344 0.000 1.205 77 F CB -0.647 38.188 39.000 -0.274 0.000 0.986 77 F HN 0.063 nan 8.300 nan 0.000 0.470 78 A N 0.691 123.017 122.820 -0.823 0.000 1.892 78 A HA -0.167 4.155 4.320 0.004 0.000 0.218 78 A C 2.418 179.476 177.584 -0.877 0.000 1.188 78 A CA 2.207 53.462 52.037 -1.304 0.000 0.631 78 A CB -1.714 16.522 19.000 -1.274 0.000 0.822 78 A HN 0.577 nan 8.150 nan 0.000 0.447 79 A N -0.929 121.563 122.820 -0.547 0.000 1.917 79 A HA -0.274 4.048 4.320 0.004 0.000 0.219 79 A C 2.229 179.634 177.584 -0.298 0.000 1.182 79 A CA 2.016 53.851 52.037 -0.338 0.000 0.633 79 A CB -0.563 18.303 19.000 -0.223 0.000 0.819 79 A HN 0.716 nan 8.150 nan 0.000 0.448 80 Q N -1.153 118.432 119.800 -0.357 0.000 2.096 80 Q HA -0.076 4.266 4.340 0.004 0.000 0.197 80 Q C 1.889 177.751 176.000 -0.229 0.000 0.964 80 Q CA 1.091 56.748 55.803 -0.244 0.000 0.838 80 Q CB -0.139 28.424 28.738 -0.291 0.000 0.906 80 Q HN 0.478 nan 8.270 nan 0.000 0.444 81 L N 0.801 121.718 121.223 -0.509 0.000 2.017 81 L HA -0.133 4.209 4.340 0.004 0.000 0.208 81 L C 2.509 179.316 176.870 -0.104 0.000 1.073 81 L CA 1.679 56.289 54.840 -0.384 0.000 0.745 81 L CB -0.458 41.242 42.059 -0.598 0.000 0.894 81 L HN 0.125 nan 8.230 nan 0.000 0.432 82 R N -0.954 119.456 120.500 -0.150 0.000 2.091 82 R HA -0.155 4.188 4.340 0.004 0.000 0.238 82 R C 2.277 178.562 176.300 -0.024 0.000 1.136 82 R CA 1.333 57.416 56.100 -0.028 0.000 0.959 82 R CB -0.589 29.665 30.300 -0.077 0.000 0.856 82 R HN 0.399 nan 8.270 nan 0.000 0.437 83 A N 0.113 122.895 122.820 -0.063 0.000 1.972 83 A HA -0.174 4.148 4.320 0.004 0.000 0.219 83 A C 1.332 178.835 177.584 -0.134 0.000 1.169 83 A CA 1.468 53.452 52.037 -0.089 0.000 0.635 83 A CB -0.493 18.444 19.000 -0.105 0.000 0.810 83 A HN 0.359 nan 8.150 nan 0.000 0.446 84 H N -1.404 117.623 119.070 -0.071 0.000 2.539 84 H HA 0.342 4.900 4.556 0.003 0.000 0.267 84 H C 1.446 176.781 175.328 0.013 0.000 0.982 84 H CA 0.597 56.625 56.048 -0.034 0.000 1.146 84 H CB 0.117 29.846 29.762 -0.054 0.000 1.382 84 H HN 0.614 nan 8.280 nan 0.000 0.577 85 G N 0.454 109.313 108.800 0.098 0.000 2.149 85 G HA2 -0.272 3.690 3.960 0.004 0.000 0.235 85 G HA3 -0.272 3.690 3.960 0.004 0.000 0.235 85 G C 0.063 175.050 174.900 0.145 0.000 1.018 85 G CA 0.245 45.402 45.100 0.096 0.000 0.728 85 G HN 0.250 nan 8.290 nan 0.000 0.508 86 V N -0.180 119.844 119.914 0.183 0.000 2.963 86 V HA 0.339 4.461 4.120 0.004 0.000 0.306 86 V C 1.322 177.558 176.094 0.236 0.000 1.077 86 V CA -0.017 62.435 62.300 0.254 0.000 1.124 86 V CB 1.290 33.300 31.823 0.311 0.000 0.987 86 V HN 0.496 nan 8.190 nan 0.000 0.487 87 R N 1.976 122.619 120.500 0.239 0.000 2.297 87 R HA 0.322 4.664 4.340 0.004 0.000 0.308 87 R C -0.247 176.197 176.300 0.240 0.000 1.029 87 R CA -0.391 55.830 56.100 0.202 0.000 0.929 87 R CB 0.697 31.090 30.300 0.156 0.000 1.046 87 R HN 0.792 nan 8.270 nan 0.000 0.461 88 E N 4.449 124.754 120.200 0.175 0.000 2.301 88 E HA 0.048 4.400 4.350 0.004 0.000 0.275 88 E C 0.188 176.889 176.600 0.167 0.000 1.030 88 E CA -0.356 56.107 56.400 0.105 0.000 0.852 88 E CB 0.867 30.585 29.700 0.030 0.000 1.060 88 E HN 0.731 nan 8.360 nan 0.000 0.401 89 W N 2.603 123.907 121.300 0.006 0.000 2.998 89 W HA 0.379 5.041 4.660 0.004 0.000 0.336 89 W C -0.083 176.393 176.519 -0.072 0.000 1.112 89 W CA -0.309 57.017 57.345 -0.032 0.000 1.682 89 W CB 0.544 29.969 29.460 -0.059 0.000 1.065 89 W HN 0.268 nan 8.180 nan 0.000 0.570 90 K N 1.697 121.736 120.400 -0.602 0.000 2.557 90 K HA 0.171 4.493 4.320 0.004 0.000 0.261 90 K C -1.463 174.868 176.600 -0.447 0.000 0.932 90 K CA -0.521 55.323 56.287 -0.738 0.000 0.829 90 K CB 2.569 34.047 32.500 -1.703 0.000 1.358 90 K HN -0.159 nan 8.250 nan 0.000 0.430 91 Q N 2.254 121.890 119.800 -0.274 0.000 2.261 91 Q HA 0.199 4.541 4.340 0.004 0.000 0.252 91 Q C -0.706 175.252 176.000 -0.071 0.000 0.915 91 Q CA -0.379 55.373 55.803 -0.085 0.000 0.915 91 Q CB 0.936 29.655 28.738 -0.033 0.000 1.204 91 Q HN 0.459 nan 8.270 nan 0.000 0.421 92 N N 2.660 121.448 118.700 0.146 0.000 2.438 92 N HA 0.018 4.760 4.740 0.004 0.000 0.267 92 N C -0.274 175.312 175.510 0.127 0.000 1.222 92 N CA 0.226 53.432 53.050 0.259 0.000 0.930 92 N CB 0.499 39.177 38.487 0.318 0.000 1.083 92 N HN 0.532 nan 8.380 nan 0.000 0.476 93 R N 0.951 121.503 120.500 0.087 0.000 2.342 93 R HA 0.156 4.498 4.340 0.004 0.000 0.204 93 R C 0.443 176.802 176.300 0.099 0.000 0.882 93 R CA 0.093 56.230 56.100 0.063 0.000 1.041 93 R CB -0.962 29.341 30.300 0.004 0.000 1.188 93 R HN 0.662 nan 8.270 nan 0.000 0.598 94 S N 1.234 117.015 115.700 0.136 0.000 2.626 94 S HA 0.127 4.599 4.470 0.004 0.000 0.257 94 S C 0.479 175.187 174.600 0.179 0.000 1.288 94 S CA -0.675 57.633 58.200 0.181 0.000 0.980 94 S CB 1.127 64.452 63.200 0.208 0.000 0.975 94 S HN 0.145 nan 8.310 nan 0.000 0.577 95 E N 0.700 121.012 120.200 0.187 0.000 2.413 95 E HA 0.376 4.729 4.350 0.004 0.000 0.263 95 E C 0.561 177.280 176.600 0.199 0.000 1.015 95 E CA 1.008 57.499 56.400 0.153 0.000 0.916 95 E CB -0.019 29.757 29.700 0.127 0.000 0.947 95 E HN 1.286 nan 8.360 nan 0.000 0.440 96 G N 3.976 112.832 108.800 0.092 0.000 2.705 96 G HA2 -0.176 3.786 3.960 0.004 0.000 0.686 96 G HA3 -0.176 3.786 3.960 0.004 0.000 0.686 96 G C -0.968 173.889 174.900 -0.072 0.000 1.285 96 G CA -0.265 44.825 45.100 -0.018 0.000 0.800 96 G HN 0.630 nan 8.290 nan 0.000 0.611 97 D N 0.375 120.583 120.400 -0.320 0.000 2.350 97 D HA 0.608 5.250 4.640 0.004 0.000 0.249 97 D C 0.383 176.422 176.300 -0.435 0.000 1.119 97 D CA 0.659 54.321 54.000 -0.563 0.000 0.886 97 D CB 1.413 41.460 40.800 -1.255 0.000 1.195 97 D HN 0.508 nan 8.370 nan 0.000 0.437 98 S N 0.938 116.575 115.700 -0.105 0.000 2.546 98 S HA 0.590 5.062 4.470 0.004 0.000 0.274 98 S C -1.334 173.488 174.600 0.370 0.000 1.121 98 S CA -0.742 57.529 58.200 0.117 0.000 0.887 98 S CB 1.493 64.666 63.200 -0.046 0.000 1.094 98 S HN 0.350 nan 8.310 nan 0.000 0.474 99 F N 2.797 122.859 119.950 0.187 0.000 2.579 99 F HA 0.593 5.122 4.527 0.003 0.000 0.325 99 F C -2.027 173.878 175.800 0.176 0.000 1.162 99 F CA -0.828 57.325 58.000 0.255 0.000 0.946 99 F CB 0.740 39.934 39.000 0.324 0.000 1.211 99 F HN 0.573 nan 8.300 nan 0.000 0.447 100 Y N 7.496 127.624 120.300 -0.286 0.000 2.335 100 Y HA 0.573 5.125 4.550 0.004 0.000 0.339 100 Y C -0.506 175.241 175.900 -0.255 0.000 0.987 100 Y CA -0.771 57.108 58.100 -0.368 0.000 1.140 100 Y CB 1.073 38.842 38.460 -1.152 0.000 1.173 100 Y HN 0.514 nan 8.280 nan 0.000 0.486 101 F N 0.880 120.967 119.950 0.227 0.000 2.668 101 F HA 0.817 5.346 4.527 0.003 0.000 0.309 101 F C -2.201 173.857 175.800 0.429 0.000 1.117 101 F CA -1.634 56.512 58.000 0.243 0.000 0.951 101 F CB 1.181 40.186 39.000 0.008 0.000 1.323 101 F HN 0.134 nan 8.300 nan 0.000 0.451 102 L N 2.281 123.729 121.223 0.376 0.000 2.331 102 L HA 0.439 4.781 4.340 0.004 0.000 0.275 102 L C -0.546 176.412 176.870 0.146 0.000 1.022 102 L CA -1.030 53.892 54.840 0.138 0.000 0.812 102 L CB 1.502 43.603 42.059 0.070 0.000 1.257 102 L HN 0.792 nan 8.230 nan 0.000 0.435 103 D N 1.979 122.331 120.400 -0.080 0.000 2.423 103 D HA 0.232 4.874 4.640 0.004 0.000 0.255 103 D C -2.154 173.863 176.300 -0.472 0.000 1.174 103 D CA -2.046 51.550 54.000 -0.673 0.000 1.008 103 D CB 0.663 41.200 40.800 -0.438 0.000 1.101 103 D HN 0.121 nan 8.370 nan 0.000 0.516 104 P HA -0.070 nan 4.420 nan 0.000 0.219 104 P C 0.395 177.613 177.300 -0.137 0.000 1.146 104 P CA 1.175 64.121 63.100 -0.257 0.000 0.808 104 P CB 0.175 31.761 31.700 -0.192 0.000 0.779 105 D N -2.286 118.055 120.400 -0.098 0.000 2.349 105 D HA 0.113 4.756 4.640 0.004 0.000 0.214 105 D C 1.277 177.418 176.300 -0.265 0.000 1.063 105 D CA 0.793 54.722 54.000 -0.117 0.000 0.847 105 D CB 0.253 41.078 40.800 0.043 0.000 0.933 105 D HN 0.153 nan 8.370 nan 0.000 0.513 106 G N 1.702 110.371 108.800 -0.217 0.000 2.141 106 G HA2 -0.204 3.759 3.960 0.004 0.000 0.231 106 G HA3 -0.204 3.759 3.960 0.004 0.000 0.231 106 G C 0.165 174.903 174.900 -0.269 0.000 0.984 106 G CA -0.480 44.481 45.100 -0.231 0.000 0.660 106 G HN 0.380 nan 8.290 nan 0.000 0.525 107 H N 0.923 119.969 119.070 -0.040 0.000 3.070 107 H HA 0.166 4.724 4.556 0.003 0.000 0.313 107 H C 1.193 176.419 175.328 -0.170 0.000 0.997 107 H CA 0.350 56.395 56.048 -0.005 0.000 1.438 107 H CB 0.421 30.317 29.762 0.223 0.000 1.455 107 H HN 0.367 nan 8.280 nan 0.000 0.575 108 R N 3.736 124.031 120.500 -0.341 0.000 2.370 108 R HA 0.267 4.609 4.340 0.004 0.000 0.309 108 R C 0.057 176.173 176.300 -0.307 0.000 1.059 108 R CA -0.083 55.628 56.100 -0.648 0.000 0.981 108 R CB 0.423 29.880 30.300 -1.406 0.000 0.972 108 R HN 0.392 nan 8.270 nan 0.000 0.437 109 L N 1.460 122.590 121.223 -0.155 0.000 2.279 109 L HA 0.600 4.942 4.340 0.004 0.000 0.262 109 L C -0.250 176.525 176.870 -0.157 0.000 1.019 109 L CA -0.883 53.814 54.840 -0.238 0.000 0.823 109 L CB 2.020 43.780 42.059 -0.499 0.000 1.358 109 L HN 0.614 nan 8.230 nan 0.000 0.432 110 E N 0.587 120.756 120.200 -0.052 0.000 2.354 110 E HA 0.643 4.995 4.350 0.004 0.000 0.283 110 E C -1.974 174.886 176.600 0.433 0.000 0.938 110 E CA -0.760 55.748 56.400 0.181 0.000 0.777 110 E CB 2.227 31.973 29.700 0.078 0.000 1.222 110 E HN 0.674 nan 8.360 nan 0.000 0.423 111 A N 3.444 126.650 122.820 0.644 0.000 2.271 111 A HA 0.558 4.880 4.320 0.004 0.000 0.317 111 A C -1.370 176.490 177.584 0.461 0.000 1.245 111 A CA -0.449 51.920 52.037 0.554 0.000 0.857 111 A CB 0.598 19.920 19.000 0.536 0.000 1.175 111 A HN 0.648 nan 8.150 nan 0.000 0.512 112 H N 1.308 120.498 119.070 0.201 0.000 2.679 112 H HA 0.584 5.142 4.556 0.004 0.000 0.360 112 H C -1.493 173.862 175.328 0.044 0.000 1.105 112 H CA -0.534 55.563 56.048 0.082 0.000 1.196 112 H CB 1.772 31.567 29.762 0.055 0.000 1.636 112 H HN 0.355 nan 8.280 nan 0.000 0.531 113 V N 5.859 125.416 119.914 -0.595 0.000 2.333 113 V HA 0.715 4.837 4.120 0.004 0.000 0.274 113 V C 0.794 176.403 176.094 -0.810 0.000 1.028 113 V CA 0.641 62.632 62.300 -0.515 0.000 0.851 113 V CB 0.293 31.892 31.823 -0.372 0.000 1.000 113 V HN 1.131 nan 8.190 nan 0.000 0.456 114 G N 4.728 113.239 108.800 -0.482 0.000 2.302 114 G HA2 0.371 4.333 3.960 0.004 0.000 0.276 114 G HA3 0.371 4.333 3.960 0.004 0.000 0.276 114 G C -1.635 173.269 174.900 0.008 0.000 1.316 114 G CA 0.028 45.007 45.100 -0.201 0.000 0.988 114 G HN 0.972 nan 8.290 nan 0.000 0.479 115 D N -2.506 117.962 120.400 0.114 0.000 2.838 115 D HA 0.540 5.182 4.640 0.004 0.000 0.334 115 D C 0.988 177.369 176.300 0.136 0.000 1.315 115 D CA -0.082 54.000 54.000 0.136 0.000 0.917 115 D CB 0.417 41.264 40.800 0.077 0.000 1.435 115 D HN 1.150 nan 8.370 nan 0.000 0.517 116 L N 0.400 121.686 121.223 0.105 0.000 2.046 116 L HA 0.127 4.469 4.340 0.004 0.000 0.208 116 L C 2.214 179.138 176.870 0.089 0.000 1.077 116 L CA 1.726 56.623 54.840 0.095 0.000 0.747 116 L CB -0.638 41.467 42.059 0.076 0.000 0.896 116 L HN 0.482 nan 8.230 nan 0.000 0.432 117 R N -0.315 120.229 120.500 0.073 0.000 2.091 117 R HA -0.152 4.190 4.340 0.004 0.000 0.238 117 R C 2.461 178.797 176.300 0.060 0.000 1.136 117 R CA 1.658 57.795 56.100 0.061 0.000 0.959 117 R CB -0.796 29.531 30.300 0.044 0.000 0.856 117 R HN 0.680 nan 8.270 nan 0.000 0.437 118 S N 0.593 116.330 115.700 0.062 0.000 2.382 118 S HA -0.148 4.324 4.470 0.004 0.000 0.228 118 S C 2.047 176.690 174.600 0.071 0.000 1.027 118 S CA 1.047 59.280 58.200 0.054 0.000 0.991 118 S CB -0.138 63.088 63.200 0.043 0.000 0.823 118 S HN 0.120 nan 8.310 nan 0.000 0.469 119 R N 1.562 122.123 120.500 0.101 0.000 2.073 119 R HA 0.247 4.590 4.340 0.004 0.000 0.229 119 R C 2.210 178.562 176.300 0.087 0.000 1.120 119 R CA 1.359 57.524 56.100 0.108 0.000 0.967 119 R CB -1.230 29.152 30.300 0.136 0.000 0.862 119 R HN 0.542 nan 8.270 nan 0.000 0.436 120 L N -0.097 121.191 121.223 0.109 0.000 2.046 120 L HA -0.117 4.225 4.340 0.004 0.000 0.208 120 L C 2.494 179.431 176.870 0.113 0.000 1.077 120 L CA 1.481 56.422 54.840 0.169 0.000 0.747 120 L CB -0.743 41.421 42.059 0.175 0.000 0.896 120 L HN 0.287 nan 8.230 nan 0.000 0.432 121 A N 0.220 123.071 122.820 0.052 0.000 1.883 121 A HA -0.238 4.084 4.320 0.004 0.000 0.217 121 A C 2.558 180.139 177.584 -0.004 0.000 1.186 121 A CA 2.021 54.061 52.037 0.005 0.000 0.624 121 A CB -0.880 18.122 19.000 0.004 0.000 0.822 121 A HN 0.411 nan 8.150 nan 0.000 0.444 122 A N -1.205 121.623 122.820 0.012 0.000 1.908 122 A HA -0.205 4.117 4.320 0.004 0.000 0.218 122 A C 2.312 179.878 177.584 -0.031 0.000 1.181 122 A CA 1.795 53.831 52.037 -0.001 0.000 0.627 122 A CB -1.302 17.709 19.000 0.020 0.000 0.818 122 A HN 0.618 nan 8.150 nan 0.000 0.445 123 C N -0.939 118.344 119.300 -0.028 0.000 2.440 123 C HA -0.046 4.416 4.460 0.004 0.000 0.278 123 C C 2.858 177.908 174.990 0.100 0.000 1.295 123 C CA 0.898 59.878 59.018 -0.063 0.000 1.738 123 C CB -1.267 26.439 27.740 -0.058 0.000 1.987 123 C HN 0.591 nan 8.230 nan 0.000 0.492 124 R N 0.543 121.058 120.500 0.024 0.000 2.096 124 R HA -0.158 4.184 4.340 0.004 0.000 0.235 124 R C 2.112 178.358 176.300 -0.091 0.000 1.127 124 R CA 1.373 57.360 56.100 -0.188 0.000 0.968 124 R CB -0.362 29.717 30.300 -0.368 0.000 0.861 124 R HN 0.699 nan 8.270 nan 0.000 0.440 125 Q N -0.474 119.292 119.800 -0.056 0.000 2.302 125 Q HA 0.134 4.477 4.340 0.004 0.000 0.202 125 Q C 0.320 176.309 176.000 -0.018 0.000 0.936 125 Q CA 0.752 56.533 55.803 -0.037 0.000 0.886 125 Q CB 0.702 29.422 28.738 -0.029 0.000 0.986 125 Q HN 0.178 nan 8.270 nan 0.000 0.487 126 A N 2.249 125.056 122.820 -0.022 0.000 3.216 126 A HA 0.351 4.673 4.320 0.004 0.000 0.321 126 A C -2.602 174.947 177.584 -0.059 0.000 1.042 126 A CA -1.295 50.733 52.037 -0.015 0.000 0.838 126 A CB 0.339 19.341 19.000 0.004 0.000 1.136 126 A HN -0.054 nan 8.150 nan 0.000 0.483 127 P HA 0.180 nan 4.420 nan 0.000 0.275 127 P C -0.388 176.933 177.300 0.034 0.000 1.227 127 P CA 0.278 63.362 63.100 -0.026 0.000 0.781 127 P CB 0.381 32.145 31.700 0.108 0.000 0.906 128 Y N 0.444 120.768 120.300 0.040 0.000 2.335 128 Y HA 0.200 4.753 4.550 0.004 0.000 0.348 128 Y C 1.614 177.516 175.900 0.003 0.000 1.280 128 Y CA -1.388 56.717 58.100 0.008 0.000 1.504 128 Y CB 0.291 38.741 38.460 -0.016 0.000 1.366 128 Y HN 0.384 nan 8.280 nan 0.000 0.621 129 A N 1.051 123.970 122.820 0.165 0.000 2.545 129 A HA 0.358 4.680 4.320 0.004 0.000 0.253 129 A C 1.147 178.769 177.584 0.063 0.000 1.074 129 A CA 0.581 52.666 52.037 0.080 0.000 0.760 129 A CB -1.270 17.753 19.000 0.038 0.000 1.005 129 A HN 1.347 nan 8.150 nan 0.000 0.506 130 G N 1.552 110.382 108.800 0.049 0.000 2.132 130 G HA2 -0.220 3.742 3.960 0.004 0.000 0.228 130 G HA3 -0.220 3.742 3.960 0.004 0.000 0.228 130 G C 0.163 175.074 174.900 0.018 0.000 1.000 130 G CA 0.359 45.476 45.100 0.029 0.000 0.693 130 G HN 1.016 nan 8.290 nan 0.000 0.515 131 M N -0.002 119.615 119.600 0.028 0.000 2.217 131 M HA 0.702 5.184 4.480 0.004 0.000 0.354 131 M C 0.350 176.622 176.300 -0.047 0.000 1.225 131 M CA -0.051 55.221 55.300 -0.047 0.000 1.137 131 M CB 0.501 33.061 32.600 -0.067 0.000 1.576 131 M HN 0.146 nan 8.290 nan 0.000 0.461 132 R N 3.338 123.719 120.500 -0.198 0.000 2.533 132 R HA 0.530 4.873 4.340 0.004 0.000 0.288 132 R C -1.921 174.225 176.300 -0.258 0.000 1.039 132 R CA -0.241 55.812 56.100 -0.079 0.000 0.909 132 R CB 1.243 31.515 30.300 -0.047 0.000 1.195 132 R HN 0.532 nan 8.270 nan 0.000 0.438 133 F N 0.944 120.898 119.950 0.007 0.000 2.450 133 F HA 0.793 5.322 4.527 0.004 0.000 0.328 133 F C 1.012 176.817 175.800 0.008 0.000 1.068 133 F CA -0.649 57.354 58.000 0.005 0.000 1.007 133 F CB 1.272 40.271 39.000 -0.003 0.000 1.251 133 F HN 0.542 nan 8.300 nan 0.000 0.492 134 A N 0.000 122.927 122.820 0.178 0.000 2.254 134 A HA 0.000 4.322 4.320 0.004 0.000 0.244 134 A CA 0.000 52.098 52.037 0.101 0.000 0.836 134 A CB 0.000 19.041 19.000 0.068 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486