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 2v8m_1_D DATA FIRST_RESID 1 DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA DATA SEQUENCE NYQVST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.735 177.584 0.252 0.000 1.274 1 A CA 0.000 52.153 52.037 0.193 0.000 0.836 1 A CB 0.000 19.137 19.000 0.228 0.000 0.831 2 S N 0.918 116.713 115.700 0.158 0.000 2.593 2 S HA 0.542 5.012 4.470 -0.000 0.000 0.269 2 S C 0.537 175.086 174.600 -0.085 0.000 1.334 2 S CA -0.305 57.941 58.200 0.077 0.000 1.015 2 S CB 0.521 63.733 63.200 0.020 0.000 0.912 2 S HN 1.456 nan 8.310 nan 0.000 0.541 3 I N 2.035 122.402 120.570 -0.337 0.000 2.683 3 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 3 I C -2.160 173.576 176.117 -0.635 0.000 1.175 3 I CA -2.036 58.718 61.300 -0.911 0.000 1.429 3 I CB 0.549 38.120 38.000 -0.715 0.000 1.371 3 I HN 0.500 nan 8.210 nan 0.000 0.569 4 P HA 0.010 nan 4.420 nan 0.000 0.267 4 P C 0.035 177.122 177.300 -0.354 0.000 1.200 4 P CA -0.081 62.712 63.100 -0.512 0.000 0.772 4 P CB 0.731 32.053 31.700 -0.631 0.000 0.855 5 S N -0.569 115.070 115.700 -0.101 0.000 2.492 5 S HA 0.058 4.528 4.470 -0.000 0.000 0.218 5 S C 1.401 176.078 174.600 0.128 0.000 1.016 5 S CA 0.915 59.126 58.200 0.018 0.000 0.916 5 S CB -0.145 63.057 63.200 0.004 0.000 0.791 5 S HN 0.391 nan 8.310 nan 0.000 0.513 6 S N -0.250 115.527 115.700 0.128 0.000 2.700 6 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 6 S C 0.422 175.123 174.600 0.169 0.000 1.052 6 S CA 0.229 58.520 58.200 0.152 0.000 1.317 6 S CB 0.122 63.367 63.200 0.074 0.000 1.212 6 S HN 0.763 nan 8.310 nan 0.000 0.675 7 A N 1.061 123.985 122.820 0.173 0.000 2.425 7 A HA 0.570 4.890 4.320 -0.000 0.000 0.242 7 A C 1.260 178.975 177.584 0.219 0.000 1.077 7 A CA 0.282 52.411 52.037 0.154 0.000 0.781 7 A CB 0.216 19.290 19.000 0.124 0.000 1.020 7 A HN 0.381 nan 8.150 nan 0.000 0.494 8 S N -0.578 115.164 115.700 0.069 0.000 2.387 8 S HA 0.108 4.577 4.470 -0.000 0.000 0.226 8 S C 0.617 175.364 174.600 0.244 0.000 1.026 8 S CA 1.202 59.396 58.200 -0.010 0.000 0.972 8 S CB -0.076 62.783 63.200 -0.569 0.000 0.814 8 S HN 0.924 nan 8.310 nan 0.000 0.477 9 V N 0.811 120.868 119.914 0.239 0.000 2.932 9 V HA 0.596 4.716 4.120 -0.000 0.000 0.307 9 V C -1.941 174.279 176.094 0.210 0.000 1.147 9 V CA -0.525 61.885 62.300 0.185 0.000 0.951 9 V CB 2.179 34.087 31.823 0.143 0.000 1.031 9 V HN 0.270 nan 8.190 nan 0.000 0.426 10 Q N 3.908 123.834 119.800 0.209 0.000 2.295 10 Q HA 0.413 4.753 4.340 -0.000 0.000 0.268 10 Q C -1.842 174.307 176.000 0.249 0.000 1.010 10 Q CA -0.790 55.169 55.803 0.261 0.000 0.856 10 Q CB 2.194 31.072 28.738 0.233 0.000 1.349 10 Q HN 0.919 nan 8.270 nan 0.000 0.412 11 L N 3.473 124.823 121.223 0.211 0.000 2.410 11 L HA 0.177 4.517 4.340 -0.000 0.000 0.273 11 L C 0.485 177.367 176.870 0.021 0.000 1.144 11 L CA 0.714 55.589 54.840 0.059 0.000 0.863 11 L CB 0.826 42.792 42.059 -0.156 0.000 1.140 11 L HN 0.764 nan 8.230 nan 0.000 0.463 12 D N 2.001 122.321 120.400 -0.134 0.000 2.107 12 D HA 0.038 4.678 4.640 -0.000 0.000 0.204 12 D C 0.082 176.338 176.300 -0.073 0.000 0.978 12 D CA 1.433 55.286 54.000 -0.245 0.000 0.852 12 D CB 0.377 40.848 40.800 -0.550 0.000 1.008 12 D HN 0.725 nan 8.370 nan 0.000 0.458 13 S N -1.698 113.954 115.700 -0.080 0.000 2.565 13 S HA 0.544 5.014 4.470 -0.000 0.000 0.269 13 S C -1.123 173.487 174.600 0.017 0.000 1.153 13 S CA -0.986 57.200 58.200 -0.024 0.000 0.835 13 S CB 1.368 64.502 63.200 -0.109 0.000 1.122 13 S HN 0.333 nan 8.310 nan 0.000 0.462 14 Y N 0.584 120.866 120.300 -0.030 0.000 2.605 14 Y HA 0.898 5.448 4.550 -0.000 0.000 0.343 14 Y C -0.935 174.989 175.900 0.040 0.000 1.036 14 Y CA -0.826 57.261 58.100 -0.021 0.000 1.065 14 Y CB 1.355 39.981 38.460 0.278 0.000 1.288 14 Y HN 1.004 nan 8.280 nan 0.000 0.481 15 N N 0.371 119.102 118.700 0.051 0.000 2.710 15 N HA 0.492 5.232 4.740 -0.000 0.000 0.257 15 N C -2.696 173.070 175.510 0.426 0.000 1.327 15 N CA -0.560 52.514 53.050 0.041 0.000 0.861 15 N CB 1.957 40.392 38.487 -0.086 0.000 1.532 15 N HN 0.800 nan 8.380 nan 0.000 0.499 16 Y N 1.097 121.502 120.300 0.175 0.000 2.376 16 Y HA 0.233 4.783 4.550 -0.000 0.000 0.321 16 Y C -1.702 174.250 175.900 0.086 0.000 1.189 16 Y CA -1.330 56.894 58.100 0.205 0.000 1.069 16 Y CB 1.241 39.870 38.460 0.281 0.000 1.292 16 Y HN 0.645 nan 8.280 nan 0.000 0.430 17 D N 2.847 123.142 120.400 -0.175 0.000 2.894 17 D HA 0.367 5.007 4.640 -0.000 0.000 0.273 17 D C 1.375 177.381 176.300 -0.491 0.000 1.328 17 D CA 0.205 54.049 54.000 -0.260 0.000 0.845 17 D CB 0.126 40.853 40.800 -0.121 0.000 1.072 17 D HN 1.013 nan 8.370 nan 0.000 0.484 18 G N 0.807 108.898 108.800 -1.182 0.000 2.480 18 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.246 18 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.246 18 G C 1.223 175.715 174.900 -0.680 0.000 1.073 18 G CA 1.078 45.494 45.100 -1.140 0.000 0.643 18 G HN 0.846 nan 8.290 nan 0.000 0.525 19 S N -1.803 113.691 115.700 -0.343 0.000 2.527 19 S HA 0.467 4.937 4.470 -0.000 0.000 0.227 19 S C 0.757 175.452 174.600 0.158 0.000 1.059 19 S CA 1.516 59.703 58.200 -0.022 0.000 0.919 19 S CB 0.763 63.945 63.200 -0.031 0.000 0.805 19 S HN 1.150 nan 8.310 nan 0.000 0.500 20 T N 1.582 116.249 114.554 0.188 0.000 2.879 20 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 20 T C -2.072 172.913 174.700 0.475 0.000 0.993 20 T CA -0.614 61.648 62.100 0.270 0.000 0.975 20 T CB 0.866 69.797 68.868 0.106 0.000 0.981 20 T HN 0.262 nan 8.240 nan 0.000 0.439 21 F N 5.463 125.541 119.950 0.213 0.000 2.411 21 F HA 0.736 5.263 4.527 0.000 0.000 0.352 21 F C 0.022 175.861 175.800 0.065 0.000 1.123 21 F CA -0.618 57.450 58.000 0.114 0.000 1.044 21 F CB 1.028 39.911 39.000 -0.194 0.000 1.135 21 F HN 0.603 nan 8.300 nan 0.000 0.461 22 S N 3.760 119.145 115.700 -0.525 0.000 2.671 22 S HA 1.032 5.502 4.470 -0.000 0.000 0.277 22 S C -0.635 173.060 174.600 -1.509 0.000 1.165 22 S CA -0.344 57.225 58.200 -1.052 0.000 0.822 22 S CB 1.559 64.410 63.200 -0.581 0.000 1.150 22 S HN 1.435 nan 8.310 nan 0.000 0.479 23 G N -0.129 107.457 108.800 -2.024 0.000 2.368 23 G HA2 0.502 4.462 3.960 -0.000 0.000 0.293 23 G HA3 0.502 4.462 3.960 -0.000 0.000 0.293 23 G C -2.239 172.190 174.900 -0.785 0.000 1.467 23 G CA -0.859 43.525 45.100 -1.193 0.000 0.804 23 G HN 0.753 nan 8.290 nan 0.000 0.535 24 K N -0.638 119.554 120.400 -0.346 0.000 2.267 24 K HA 0.838 5.158 4.320 -0.000 0.000 0.246 24 K C -0.910 175.647 176.600 -0.071 0.000 0.954 24 K CA -0.792 55.366 56.287 -0.215 0.000 0.824 24 K CB 1.707 34.016 32.500 -0.320 0.000 1.167 24 K HN 0.417 nan 8.250 nan 0.000 0.431 25 I N 2.523 123.111 120.570 0.030 0.000 2.619 25 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 25 I C -1.205 174.948 176.117 0.061 0.000 1.100 25 I CA -0.850 60.477 61.300 0.044 0.000 1.043 25 I CB 1.717 39.796 38.000 0.133 0.000 1.239 25 I HN 0.549 nan 8.210 nan 0.000 0.420 26 Y N 4.888 125.249 120.300 0.102 0.000 2.365 26 Y HA 0.463 5.013 4.550 0.000 0.000 0.340 26 Y C -0.026 175.893 175.900 0.033 0.000 1.016 26 Y CA -0.668 57.427 58.100 -0.009 0.000 1.196 26 Y CB 1.156 39.516 38.460 -0.168 0.000 1.167 26 Y HN 0.175 nan 8.280 nan 0.000 0.509 27 V N 4.886 124.938 119.914 0.231 0.000 2.487 27 V HA 0.228 4.348 4.120 -0.000 0.000 0.298 27 V C -0.197 176.000 176.094 0.171 0.000 1.028 27 V CA -1.609 60.702 62.300 0.019 0.000 0.860 27 V CB 1.693 33.314 31.823 -0.336 0.000 0.991 27 V HN 0.608 nan 8.190 nan 0.000 0.427 28 K N 3.261 123.729 120.400 0.114 0.000 2.379 28 K HA 0.133 4.453 4.320 -0.000 0.000 0.284 28 K C 0.332 176.911 176.600 -0.035 0.000 1.044 28 K CA -0.258 55.925 56.287 -0.174 0.000 0.974 28 K CB 0.320 32.677 32.500 -0.239 0.000 0.962 28 K HN 0.645 nan 8.250 nan 0.000 0.474 29 N N 5.607 124.264 118.700 -0.072 0.000 3.050 29 N HA 0.030 4.770 4.740 -0.000 0.000 0.289 29 N C 0.785 176.300 175.510 0.009 0.000 1.209 29 N CA 0.100 53.167 53.050 0.029 0.000 1.154 29 N CB -0.160 38.353 38.487 0.043 0.000 1.444 29 N HN 0.584 nan 8.380 nan 0.000 0.529 30 I N -0.129 120.461 120.570 0.033 0.000 2.233 30 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 30 I C 0.958 177.098 176.117 0.039 0.000 1.093 30 I CA 0.489 61.794 61.300 0.008 0.000 1.380 30 I CB 0.011 38.004 38.000 -0.013 0.000 1.067 30 I HN 0.342 nan 8.210 nan 0.000 0.413 31 A N -1.825 121.039 122.820 0.073 0.000 2.587 31 A HA 0.319 4.639 4.320 -0.000 0.000 0.293 31 A C -0.104 177.563 177.584 0.139 0.000 1.087 31 A CA -0.608 51.488 52.037 0.098 0.000 0.692 31 A CB 0.389 19.435 19.000 0.077 0.000 1.291 31 A HN 0.219 nan 8.150 nan 0.000 0.407 32 Y N 1.656 121.986 120.300 0.050 0.000 2.114 32 Y HA -0.060 4.490 4.550 0.000 0.000 0.284 32 Y C 1.690 177.649 175.900 0.097 0.000 1.143 32 Y CA 2.576 60.711 58.100 0.058 0.000 1.135 32 Y CB 0.095 38.569 38.460 0.025 0.000 0.980 32 Y HN 0.575 nan 8.280 nan 0.000 0.499 33 S N 2.168 117.960 115.700 0.153 0.000 2.423 33 S HA 0.213 4.683 4.470 -0.000 0.000 0.302 33 S C -0.711 173.923 174.600 0.057 0.000 1.143 33 S CA -0.462 57.790 58.200 0.087 0.000 1.080 33 S CB -0.465 62.818 63.200 0.139 0.000 1.081 33 S HN 0.306 nan 8.310 nan 0.000 0.522 34 K N 3.180 123.610 120.400 0.050 0.000 2.350 34 K HA 0.552 4.872 4.320 -0.000 0.000 0.241 34 K C -1.078 175.528 176.600 0.009 0.000 0.994 34 K CA -1.062 55.253 56.287 0.046 0.000 0.839 34 K CB 1.601 34.089 32.500 -0.020 0.000 1.244 34 K HN 0.284 nan 8.250 nan 0.000 0.443 35 K N 1.321 121.716 120.400 -0.009 0.000 2.668 35 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 35 K C -1.851 174.725 176.600 -0.040 0.000 0.976 35 K CA -0.385 55.893 56.287 -0.014 0.000 0.902 35 K CB 1.598 34.111 32.500 0.022 0.000 1.172 35 K HN 0.294 nan 8.250 nan 0.000 0.452 36 V N 3.240 123.038 119.914 -0.194 0.000 2.448 36 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 36 V C -0.324 175.744 176.094 -0.044 0.000 1.025 36 V CA -0.624 61.554 62.300 -0.205 0.000 0.859 36 V CB 1.606 33.086 31.823 -0.571 0.000 0.988 36 V HN 0.922 nan 8.190 nan 0.000 0.431 37 T N 1.196 115.730 114.554 -0.033 0.000 2.896 37 T HA 0.762 5.112 4.350 -0.000 0.000 0.297 37 T C -0.982 173.648 174.700 -0.116 0.000 1.108 37 T CA -0.799 61.272 62.100 -0.048 0.000 1.004 37 T CB 1.969 70.827 68.868 -0.015 0.000 1.159 37 T HN 0.247 nan 8.240 nan 0.000 0.499 38 V N 2.149 121.943 119.914 -0.200 0.000 2.313 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.278 38 V C -0.196 175.847 176.094 -0.085 0.000 1.017 38 V CA -0.740 61.404 62.300 -0.260 0.000 0.823 38 V CB 1.134 32.558 31.823 -0.665 0.000 1.010 38 V HN 0.867 nan 8.190 nan 0.000 0.443 39 V N 6.794 126.598 119.914 -0.183 0.000 2.439 39 V HA 0.585 4.705 4.120 -0.000 0.000 0.282 39 V C -0.383 175.756 176.094 0.075 0.000 1.039 39 V CA -0.459 61.712 62.300 -0.216 0.000 0.913 39 V CB 1.004 32.477 31.823 -0.584 0.000 0.983 39 V HN 0.880 nan 8.190 nan 0.000 0.460 40 Y N 2.615 122.984 120.300 0.115 0.000 2.669 40 Y HA 0.938 5.488 4.550 -0.000 0.000 0.335 40 Y C -0.227 175.511 175.900 -0.271 0.000 1.116 40 Y CA -1.519 56.636 58.100 0.092 0.000 1.081 40 Y CB 1.418 39.844 38.460 -0.056 0.000 1.297 40 Y HN 0.658 nan 8.280 nan 0.000 0.484 41 A N 1.147 123.631 122.820 -0.561 0.000 2.325 41 A HA 0.634 4.954 4.320 -0.000 0.000 0.333 41 A C -1.400 176.033 177.584 -0.252 0.000 1.155 41 A CA -0.365 51.164 52.037 -0.848 0.000 0.814 41 A CB 0.373 18.512 19.000 -1.435 0.000 1.206 41 A HN 0.829 nan 8.150 nan 0.000 0.482 42 D N 0.307 120.577 120.400 -0.215 0.000 2.248 42 D HA 0.516 5.156 4.640 -0.000 0.000 0.246 42 D C 1.137 177.379 176.300 -0.097 0.000 1.027 42 D CA 0.139 54.097 54.000 -0.070 0.000 0.853 42 D CB 1.186 41.980 40.800 -0.011 0.000 1.243 42 D HN 0.857 nan 8.370 nan 0.000 0.462 43 G N 1.740 110.505 108.800 -0.058 0.000 3.310 43 G HA2 -0.491 3.469 3.960 -0.000 0.000 0.355 43 G HA3 -0.491 3.469 3.960 -0.000 0.000 0.355 43 G C 1.437 176.303 174.900 -0.057 0.000 1.811 43 G CA 1.370 46.445 45.100 -0.041 0.000 2.003 43 G HN 0.639 nan 8.290 nan 0.000 1.001 44 S N 0.472 116.138 115.700 -0.057 0.000 2.603 44 S HA 0.164 4.634 4.470 -0.000 0.000 0.229 44 S C 0.967 175.518 174.600 -0.081 0.000 0.972 44 S CA 1.421 59.590 58.200 -0.053 0.000 0.935 44 S CB -0.383 62.795 63.200 -0.037 0.000 0.769 44 S HN 0.809 nan 8.310 nan 0.000 0.536 45 D N 0.973 121.287 120.400 -0.144 0.000 2.846 45 D HA -0.166 4.474 4.640 -0.000 0.000 0.231 45 D C -0.418 175.713 176.300 -0.281 0.000 1.102 45 D CA 0.389 54.248 54.000 -0.236 0.000 0.744 45 D CB -1.940 38.779 40.800 -0.134 0.000 1.092 45 D HN 0.606 nan 8.370 nan 0.000 0.437 46 N N -0.147 118.394 118.700 -0.265 0.000 2.419 46 N HA 0.279 5.019 4.740 -0.000 0.000 0.277 46 N C 0.767 176.106 175.510 -0.286 0.000 1.006 46 N CA -0.633 52.312 53.050 -0.175 0.000 0.923 46 N CB 0.456 38.895 38.487 -0.081 0.000 1.140 46 N HN 0.186 nan 8.380 nan 0.000 0.488 47 W N 2.417 123.712 121.300 -0.008 0.000 2.905 47 W HA 0.114 4.774 4.660 0.000 0.000 0.251 47 W C 0.816 177.304 176.519 -0.053 0.000 1.305 47 W CA -0.320 57.015 57.345 -0.018 0.000 1.465 47 W CB -0.219 29.256 29.460 0.026 0.000 1.122 47 W HN 0.703 nan 8.180 nan 0.000 0.659 48 N N 1.584 120.348 118.700 0.107 0.000 2.714 48 N HA -0.316 4.424 4.740 -0.000 0.000 0.252 48 N C -0.609 174.947 175.510 0.077 0.000 1.014 48 N CA 1.446 54.525 53.050 0.048 0.000 0.735 48 N CB -1.870 36.601 38.487 -0.026 0.000 0.924 48 N HN 0.456 nan 8.380 nan 0.000 0.540 49 N N -0.265 118.507 118.700 0.121 0.000 2.714 49 N HA -0.288 4.451 4.740 -0.000 0.000 0.252 49 N C -0.667 174.904 175.510 0.101 0.000 1.014 49 N CA 0.757 53.865 53.050 0.096 0.000 0.735 49 N CB -1.501 37.018 38.487 0.054 0.000 0.924 49 N HN 0.809 nan 8.380 nan 0.000 0.540 50 N N -2.916 115.886 118.700 0.170 0.000 2.693 50 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 50 N C 1.084 176.634 175.510 0.066 0.000 1.119 50 N CA 0.452 53.601 53.050 0.165 0.000 0.717 50 N CB -0.893 37.694 38.487 0.168 0.000 1.071 50 N HN 0.693 nan 8.380 nan 0.000 0.555 51 G N -0.561 108.255 108.800 0.028 0.000 2.880 51 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.209 51 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.209 51 G C 0.344 175.193 174.900 -0.085 0.000 1.157 51 G CA -0.032 45.058 45.100 -0.017 0.000 0.779 51 G HN 0.251 nan 8.290 nan 0.000 0.539 52 N N 1.107 119.687 118.700 -0.199 0.000 2.500 52 N HA 0.410 5.150 4.740 -0.000 0.000 0.236 52 N C -0.876 174.404 175.510 -0.384 0.000 1.022 52 N CA 0.088 52.893 53.050 -0.409 0.000 0.935 52 N CB 1.540 39.503 38.487 -0.873 0.000 1.147 52 N HN 0.129 nan 8.380 nan 0.000 0.512 53 I N 2.166 122.662 120.570 -0.124 0.000 2.569 53 I HA 0.460 4.630 4.170 -0.000 0.000 0.296 53 I C -0.413 175.749 176.117 0.075 0.000 1.028 53 I CA -0.852 60.434 61.300 -0.022 0.000 1.082 53 I CB 2.165 40.156 38.000 -0.015 0.000 1.264 53 I HN 0.089 nan 8.210 nan 0.000 0.429 54 I N 4.239 124.851 120.570 0.069 0.000 2.439 54 I HA 0.457 4.627 4.170 -0.000 0.000 0.285 54 I C 0.255 176.375 176.117 0.006 0.000 1.021 54 I CA -0.709 60.625 61.300 0.057 0.000 1.091 54 I CB 1.458 39.481 38.000 0.038 0.000 1.242 54 I HN 0.596 nan 8.210 nan 0.000 0.439 55 A N 5.094 127.950 122.820 0.059 0.000 2.366 55 A HA 0.776 5.096 4.320 -0.000 0.000 0.272 55 A C 0.417 178.088 177.584 0.145 0.000 1.135 55 A CA -0.218 51.873 52.037 0.090 0.000 0.804 55 A CB 0.517 19.582 19.000 0.107 0.000 1.064 55 A HN 0.876 nan 8.150 nan 0.000 0.499 56 A N 2.090 125.038 122.820 0.213 0.000 2.242 56 A HA 0.855 5.175 4.320 -0.000 0.000 0.304 56 A C 0.508 178.375 177.584 0.473 0.000 1.100 56 A CA 0.183 52.426 52.037 0.344 0.000 0.860 56 A CB 0.537 19.784 19.000 0.412 0.000 1.168 56 A HN 2.069 nan 8.150 nan 0.000 0.503 57 S N -1.057 114.813 115.700 0.282 0.000 2.607 57 S HA 0.608 5.078 4.470 -0.000 0.000 0.273 57 S C -0.659 173.470 174.600 -0.785 0.000 1.148 57 S CA -0.572 57.505 58.200 -0.205 0.000 0.833 57 S CB 0.665 63.795 63.200 -0.117 0.000 1.130 57 S HN 1.096 nan 8.310 nan 0.000 0.470 58 F N 2.811 121.776 119.950 -1.640 0.000 2.602 58 F HA 0.324 4.851 4.527 0.000 0.000 0.385 58 F C 1.450 176.904 175.800 -0.577 0.000 1.063 58 F CA 0.853 58.021 58.000 -1.386 0.000 1.233 58 F CB 0.828 39.218 39.000 -1.016 0.000 1.067 58 F HN 0.816 nan 8.300 nan 0.000 0.564 59 S N 2.909 117.964 115.700 -1.074 0.000 2.549 59 S HA 0.623 5.093 4.470 -0.000 0.000 0.225 59 S C 0.501 174.644 174.600 -0.762 0.000 1.039 59 S CA 0.152 57.949 58.200 -0.672 0.000 0.942 59 S CB 0.251 63.215 63.200 -0.394 0.000 0.881 59 S HN 1.155 nan 8.310 nan 0.000 0.503 60 G N 1.343 109.355 108.800 -1.313 0.000 2.325 60 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 60 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 60 G C -3.712 171.043 174.900 -0.243 0.000 1.448 60 G CA -0.758 43.973 45.100 -0.614 0.000 0.838 60 G HN 0.084 nan 8.290 nan 0.000 0.579 61 P HA 0.703 nan 4.420 nan 0.000 0.285 61 P C -0.676 176.714 177.300 0.149 0.000 1.285 61 P CA -0.732 62.503 63.100 0.225 0.000 0.854 61 P CB 2.108 33.968 31.700 0.266 0.000 1.180 62 I N 0.138 120.766 120.570 0.096 0.000 2.433 62 I HA 0.221 4.390 4.170 -0.000 0.000 0.292 62 I C 0.608 176.776 176.117 0.085 0.000 1.001 62 I CA -0.773 60.573 61.300 0.077 0.000 1.119 62 I CB 1.828 39.817 38.000 -0.017 0.000 1.289 62 I HN 0.185 nan 8.210 nan 0.000 0.438 63 S N 3.405 119.159 115.700 0.089 0.000 2.549 63 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 63 S C 0.934 175.569 174.600 0.057 0.000 1.321 63 S CA 0.546 58.788 58.200 0.070 0.000 1.054 63 S CB 0.826 64.065 63.200 0.065 0.000 0.899 63 S HN 1.087 nan 8.310 nan 0.000 0.497 64 G N 2.190 111.019 108.800 0.048 0.000 2.305 64 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.287 64 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.287 64 G C 0.007 174.931 174.900 0.041 0.000 1.036 64 G CA 0.596 45.719 45.100 0.039 0.000 0.887 64 G HN 0.847 nan 8.290 nan 0.000 0.505 65 S N -1.499 114.229 115.700 0.047 0.000 2.656 65 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 65 S C 0.419 175.034 174.600 0.024 0.000 1.168 65 S CA 0.068 58.301 58.200 0.054 0.000 0.817 65 S CB 1.385 64.643 63.200 0.096 0.000 1.146 65 S HN 0.403 nan 8.310 nan 0.000 0.475 66 N N 0.156 118.834 118.700 -0.036 0.000 2.204 66 N HA 0.200 4.940 4.740 -0.000 0.000 0.219 66 N C -1.169 174.206 175.510 -0.225 0.000 1.151 66 N CA -0.055 52.921 53.050 -0.123 0.000 0.867 66 N CB 0.271 38.652 38.487 -0.177 0.000 1.043 66 N HN 0.462 nan 8.380 nan 0.000 0.516 67 Y N 1.408 121.701 120.300 -0.012 0.000 2.488 67 Y HA 0.329 4.879 4.550 0.001 0.000 0.325 67 Y C 0.491 176.381 175.900 -0.017 0.000 1.204 67 Y CA -0.455 57.633 58.100 -0.019 0.000 1.229 67 Y CB 1.066 39.480 38.460 -0.076 0.000 1.274 67 Y HN 0.116 nan 8.280 nan 0.000 0.493 68 E N -0.413 119.897 120.200 0.184 0.000 2.454 68 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 68 E C -2.144 174.452 176.600 -0.007 0.000 1.029 68 E CA -0.953 55.504 56.400 0.095 0.000 0.831 68 E CB 1.474 31.413 29.700 0.398 0.000 1.405 68 E HN 0.560 nan 8.360 nan 0.000 0.463 69 Y N -0.264 120.089 120.300 0.088 0.000 2.361 69 Y HA 0.477 5.027 4.550 0.000 0.000 0.332 69 Y C -0.798 175.052 175.900 -0.084 0.000 1.101 69 Y CA -0.637 57.446 58.100 -0.028 0.000 1.137 69 Y CB 1.341 39.684 38.460 -0.195 0.000 1.207 69 Y HN 0.389 nan 8.280 nan 0.000 0.463 70 W N 1.402 122.700 121.300 -0.005 0.000 2.781 70 W HA 0.468 5.128 4.660 -0.001 0.000 0.333 70 W C -0.593 175.907 176.519 -0.031 0.000 1.047 70 W CA -0.705 56.622 57.345 -0.030 0.000 1.236 70 W CB 2.237 31.700 29.460 0.005 0.000 1.394 70 W HN 0.247 nan 8.180 nan 0.000 0.466 71 T N 4.392 118.959 114.554 0.021 0.000 2.888 71 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 71 T C -1.221 173.507 174.700 0.046 0.000 1.017 71 T CA -0.337 61.726 62.100 -0.063 0.000 1.022 71 T CB 0.429 69.174 68.868 -0.205 0.000 1.013 71 T HN 0.175 nan 8.240 nan 0.000 0.465 72 F N 0.655 120.528 119.950 -0.128 0.000 2.588 72 F HA 0.872 5.398 4.527 -0.000 0.000 0.310 72 F C -0.553 175.128 175.800 -0.199 0.000 1.082 72 F CA -0.974 56.943 58.000 -0.138 0.000 0.929 72 F CB 1.668 40.574 39.000 -0.157 0.000 1.254 72 F HN 0.447 nan 8.300 nan 0.000 0.455 73 S N 1.591 117.326 115.700 0.058 0.000 2.543 73 S HA 0.888 5.358 4.470 -0.000 0.000 0.273 73 S C -1.456 173.183 174.600 0.065 0.000 1.152 73 S CA 0.037 58.211 58.200 -0.043 0.000 0.910 73 S CB 1.305 64.438 63.200 -0.111 0.000 1.105 73 S HN 1.702 nan 8.310 nan 0.000 0.465 74 A N 2.301 125.172 122.820 0.085 0.000 2.605 74 A HA 0.742 5.062 4.320 -0.000 0.000 0.294 74 A C -1.038 176.628 177.584 0.135 0.000 1.062 74 A CA -0.707 51.398 52.037 0.113 0.000 0.682 74 A CB 1.342 20.427 19.000 0.141 0.000 1.278 74 A HN 0.737 nan 8.150 nan 0.000 0.410 75 S N 0.089 115.857 115.700 0.114 0.000 2.489 75 S HA 0.588 5.058 4.470 -0.000 0.000 0.277 75 S C -0.501 174.174 174.600 0.125 0.000 1.230 75 S CA -0.464 57.810 58.200 0.122 0.000 1.053 75 S CB 1.072 64.323 63.200 0.086 0.000 0.955 75 S HN 1.706 nan 8.310 nan 0.000 0.488 76 V N 5.006 125.013 119.914 0.156 0.000 2.789 76 V HA 0.359 4.479 4.120 -0.000 0.000 0.300 76 V C 0.323 176.515 176.094 0.163 0.000 1.184 76 V CA -0.744 61.611 62.300 0.092 0.000 0.930 76 V CB 1.905 33.673 31.823 -0.092 0.000 1.041 76 V HN 0.914 nan 8.190 nan 0.000 0.430 77 K N 4.813 125.291 120.400 0.129 0.000 2.067 77 K HA 0.237 4.557 4.320 -0.000 0.000 0.203 77 K C 0.733 177.415 176.600 0.136 0.000 1.048 77 K CA 1.233 57.612 56.287 0.154 0.000 0.954 77 K CB 0.034 32.588 32.500 0.090 0.000 0.737 77 K HN 0.955 nan 8.250 nan 0.000 0.444 78 G N 2.500 111.338 108.800 0.062 0.000 2.356 78 G HA2 0.521 4.481 3.960 -0.000 0.000 0.312 78 G HA3 0.521 4.481 3.960 -0.000 0.000 0.312 78 G C -1.191 173.673 174.900 -0.059 0.000 1.096 78 G CA -0.558 44.555 45.100 0.022 0.000 0.950 78 G HN 0.360 nan 8.290 nan 0.000 0.428 79 I N 2.492 122.973 120.570 -0.150 0.000 2.599 79 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 79 I C 0.308 176.286 176.117 -0.231 0.000 1.168 79 I CA -0.819 60.301 61.300 -0.299 0.000 1.060 79 I CB 2.074 39.604 38.000 -0.782 0.000 1.249 79 I HN 0.487 nan 8.210 nan 0.000 0.442 80 K N 6.251 126.536 120.400 -0.191 0.000 2.190 80 K HA 0.302 4.622 4.320 -0.000 0.000 0.202 80 K C -0.377 176.138 176.600 -0.142 0.000 1.045 80 K CA 1.269 57.468 56.287 -0.147 0.000 0.976 80 K CB 0.340 32.750 32.500 -0.151 0.000 0.849 80 K HN 0.705 nan 8.250 nan 0.000 0.468 81 E N -1.079 119.014 120.200 -0.178 0.000 2.412 81 E HA 0.445 4.795 4.350 -0.000 0.000 0.279 81 E C -0.941 175.752 176.600 0.155 0.000 0.984 81 E CA -1.136 55.224 56.400 -0.067 0.000 0.788 81 E CB 1.482 31.213 29.700 0.052 0.000 1.277 81 E HN 0.039 nan 8.360 nan 0.000 0.455 82 F N -0.847 119.285 119.950 0.305 0.000 2.685 82 F HA 0.792 5.319 4.527 -0.000 0.000 0.315 82 F C -1.592 174.520 175.800 0.520 0.000 1.126 82 F CA -1.202 57.062 58.000 0.439 0.000 0.950 82 F CB 1.086 40.220 39.000 0.223 0.000 1.360 82 F HN 0.629 nan 8.300 nan 0.000 0.469 83 Y N -0.259 120.470 120.300 0.715 0.000 2.655 83 Y HA 0.848 5.398 4.550 -0.000 0.000 0.336 83 Y C -1.926 174.250 175.900 0.461 0.000 1.154 83 Y CA -2.039 56.370 58.100 0.515 0.000 1.055 83 Y CB 1.499 40.079 38.460 0.200 0.000 1.295 83 Y HN 0.685 nan 8.280 nan 0.000 0.465 84 I N 2.637 123.588 120.570 0.635 0.000 2.404 84 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 84 I C -0.542 175.845 176.117 0.449 0.000 0.992 84 I CA -0.907 60.619 61.300 0.377 0.000 1.149 84 I CB 1.877 40.062 38.000 0.307 0.000 1.315 84 I HN 0.575 nan 8.210 nan 0.000 0.446 85 K N 5.326 125.877 120.400 0.253 0.000 2.164 85 K HA 0.435 4.755 4.320 -0.000 0.000 0.258 85 K C -1.870 174.780 176.600 0.083 0.000 0.951 85 K CA -0.612 55.753 56.287 0.130 0.000 0.844 85 K CB 1.839 34.419 32.500 0.133 0.000 1.099 85 K HN 0.500 nan 8.250 nan 0.000 0.435 86 Y N 2.451 122.639 120.300 -0.187 0.000 2.307 86 Y HA 0.288 4.838 4.550 -0.000 0.000 0.323 86 Y C -1.578 174.256 175.900 -0.109 0.000 1.100 86 Y CA -1.029 56.995 58.100 -0.126 0.000 1.140 86 Y CB 1.233 39.662 38.460 -0.052 0.000 1.159 86 Y HN 0.648 nan 8.280 nan 0.000 0.436 87 E N 4.636 124.790 120.200 -0.077 0.000 2.175 87 E HA 0.673 5.023 4.350 -0.000 0.000 0.278 87 E C -1.525 174.923 176.600 -0.253 0.000 0.969 87 E CA -0.780 55.489 56.400 -0.218 0.000 0.796 87 E CB 2.393 32.025 29.700 -0.114 0.000 1.104 87 E HN 0.442 nan 8.360 nan 0.000 0.395 88 V N 2.111 121.851 119.914 -0.291 0.000 3.098 88 V HA 0.151 4.271 4.120 -0.000 0.000 0.294 88 V C -0.779 175.253 176.094 -0.102 0.000 1.351 88 V CA -0.408 61.782 62.300 -0.183 0.000 0.999 88 V CB 2.136 33.789 31.823 -0.283 0.000 1.104 88 V HN 0.775 nan 8.190 nan 0.000 0.438 89 S N 4.047 119.721 115.700 -0.043 0.000 3.491 89 S HA -0.176 4.294 4.470 -0.000 0.000 0.371 89 S C 1.268 175.839 174.600 -0.049 0.000 0.980 89 S CA 1.723 59.909 58.200 -0.024 0.000 1.204 89 S CB -1.419 61.780 63.200 -0.002 0.000 0.915 89 S HN 2.743 nan 8.310 nan 0.000 0.482 90 G N -0.416 108.345 108.800 -0.064 0.000 2.258 90 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.274 90 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.274 90 G C 0.032 174.854 174.900 -0.129 0.000 1.021 90 G CA 1.043 46.095 45.100 -0.079 0.000 0.798 90 G HN 0.532 nan 8.290 nan 0.000 0.507 91 K N -0.696 119.590 120.400 -0.190 0.000 2.352 91 K HA 0.800 5.119 4.320 -0.000 0.000 0.240 91 K C -0.327 175.987 176.600 -0.477 0.000 1.017 91 K CA -0.420 55.661 56.287 -0.344 0.000 0.851 91 K CB 1.738 34.009 32.500 -0.383 0.000 1.261 91 K HN 0.070 nan 8.250 nan 0.000 0.451 92 T N 1.611 115.748 114.554 -0.694 0.000 2.949 92 T HA 0.499 4.849 4.350 -0.000 0.000 0.300 92 T C -1.203 173.020 174.700 -0.795 0.000 0.988 92 T CA -0.611 61.114 62.100 -0.625 0.000 0.993 92 T CB 0.274 68.915 68.868 -0.378 0.000 0.984 92 T HN 0.277 nan 8.240 nan 0.000 0.442 93 Y N 1.361 121.429 120.300 -0.387 0.000 2.562 93 Y HA 0.741 5.290 4.550 -0.000 0.000 0.343 93 Y C -0.625 175.108 175.900 -0.278 0.000 1.025 93 Y CA -1.192 56.792 58.100 -0.193 0.000 1.082 93 Y CB 1.560 39.987 38.460 -0.055 0.000 1.264 93 Y HN 0.562 nan 8.280 nan 0.000 0.478 94 Y N -0.320 120.139 120.300 0.264 0.000 2.581 94 Y HA 0.400 4.950 4.550 0.000 0.000 0.345 94 Y C -1.037 175.002 175.900 0.231 0.000 1.036 94 Y CA -1.477 56.762 58.100 0.231 0.000 1.042 94 Y CB 1.922 40.444 38.460 0.104 0.000 1.289 94 Y HN 0.463 nan 8.280 nan 0.000 0.471 95 D N 1.231 121.904 120.400 0.455 0.000 2.446 95 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 95 D C -0.530 175.989 176.300 0.365 0.000 1.137 95 D CA -0.546 53.685 54.000 0.384 0.000 0.890 95 D CB 0.267 41.327 40.800 0.433 0.000 1.071 95 D HN 0.588 nan 8.370 nan 0.000 0.528 96 N N 2.918 121.704 118.700 0.144 0.000 2.275 96 N HA 0.074 4.814 4.740 -0.000 0.000 0.236 96 N C -0.162 175.207 175.510 -0.235 0.000 1.154 96 N CA -0.544 52.483 53.050 -0.038 0.000 0.866 96 N CB -0.434 37.939 38.487 -0.189 0.000 1.093 96 N HN 0.316 nan 8.380 nan 0.000 0.515 97 N N 2.319 120.832 118.700 -0.311 0.000 2.652 97 N HA -0.284 4.456 4.740 -0.000 0.000 0.281 97 N C -0.684 174.676 175.510 -0.250 0.000 1.084 97 N CA 0.738 53.528 53.050 -0.435 0.000 0.775 97 N CB -1.408 36.364 38.487 -1.192 0.000 0.923 97 N HN 0.382 nan 8.380 nan 0.000 0.558 98 N N 0.164 118.784 118.700 -0.135 0.000 2.716 98 N HA -0.285 4.455 4.740 -0.000 0.000 0.250 98 N C 0.047 175.484 175.510 -0.122 0.000 1.033 98 N CA 1.776 54.766 53.050 -0.100 0.000 0.727 98 N CB -1.411 37.038 38.487 -0.064 0.000 0.950 98 N HN 1.396 nan 8.380 nan 0.000 0.541 99 S N -3.981 111.627 115.700 -0.154 0.000 3.473 99 S HA -0.297 4.173 4.470 -0.000 0.000 0.339 99 S C 0.855 175.354 174.600 -0.170 0.000 1.148 99 S CA 1.836 59.926 58.200 -0.184 0.000 0.969 99 S CB -1.619 61.471 63.200 -0.183 0.000 0.936 99 S HN 0.907 nan 8.310 nan 0.000 0.530 100 A N 0.455 123.174 122.820 -0.168 0.000 2.288 100 A HA 0.459 4.779 4.320 -0.000 0.000 0.216 100 A C 0.794 178.288 177.584 -0.150 0.000 1.199 100 A CA 0.508 52.465 52.037 -0.133 0.000 0.891 100 A CB -0.179 18.751 19.000 -0.118 0.000 0.923 100 A HN 1.026 nan 8.150 nan 0.000 0.500 101 N N -1.789 116.771 118.700 -0.233 0.000 6.114 101 N HA -0.196 4.544 4.740 -0.000 0.000 0.393 101 N C -0.979 174.276 175.510 -0.425 0.000 0.998 101 N CA 1.183 54.088 53.050 -0.242 0.000 2.178 101 N CB -0.819 37.691 38.487 0.039 0.000 0.678 101 N HN 0.306 nan 8.380 nan 0.000 0.598 102 Y N 0.042 120.095 120.300 -0.412 0.000 2.310 102 Y HA 0.254 4.803 4.550 -0.000 0.000 0.326 102 Y C 0.832 176.325 175.900 -0.679 0.000 1.151 102 Y CA -0.315 57.403 58.100 -0.636 0.000 1.195 102 Y CB 0.803 38.614 38.460 -1.081 0.000 1.210 102 Y HN 0.126 nan 8.280 nan 0.000 0.483 103 Q N 2.752 122.423 119.800 -0.215 0.000 2.360 103 Q HA 0.302 4.642 4.340 -0.000 0.000 0.254 103 Q C -0.675 175.274 176.000 -0.085 0.000 0.975 103 Q CA -0.552 55.174 55.803 -0.129 0.000 0.912 103 Q CB 1.483 30.215 28.738 -0.011 0.000 1.212 103 Q HN 0.476 nan 8.270 nan 0.000 0.452 104 V N 2.757 122.605 119.914 -0.111 0.000 2.614 104 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 104 V C 0.300 176.505 176.094 0.185 0.000 1.049 104 V CA -0.051 62.276 62.300 0.046 0.000 1.038 104 V CB 0.772 32.505 31.823 -0.150 0.000 0.980 104 V HN 0.891 nan 8.190 nan 0.000 0.481 105 S N 1.746 117.671 115.700 0.376 0.000 2.537 105 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 105 S C -0.613 174.167 174.600 0.300 0.000 1.148 105 S CA -0.597 57.768 58.200 0.274 0.000 0.868 105 S CB 1.689 65.013 63.200 0.207 0.000 1.115 105 S HN 0.803 nan 8.310 nan 0.000 0.461 106 T N 0.000 114.678 114.554 0.207 0.000 3.816 106 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 106 T CA 0.000 62.174 62.100 0.124 0.000 1.349 106 T CB 0.000 68.881 68.868 0.022 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658