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 3i1t_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 0.000 177.301 177.584 -0.471 0.000 1.274 1 A CA 0.000 51.663 52.037 -0.624 0.000 0.836 1 A CB 0.000 18.826 19.000 -0.289 0.000 0.831 2 A N 1.388 124.089 122.820 -0.198 0.000 2.440 2 A HA 0.555 4.875 4.320 -0.000 0.000 0.251 2 A C 0.581 178.277 177.584 0.185 0.000 1.089 2 A CA 0.352 52.381 52.037 -0.012 0.000 0.779 2 A CB 0.112 19.110 19.000 -0.004 0.000 1.022 2 A HN 0.522 nan 8.150 nan 0.000 0.492 3 K N 1.818 122.348 120.400 0.216 0.000 3.736 3 K HA 0.346 4.666 4.320 -0.000 0.000 0.223 3 K C 0.014 176.653 176.600 0.064 0.000 1.121 3 K CA -0.558 55.853 56.287 0.206 0.000 1.731 3 K CB -0.210 32.371 32.500 0.135 0.000 2.462 3 K HN 0.686 nan 8.250 nan 0.000 0.657 4 I N 4.051 124.626 120.570 0.007 0.000 3.353 4 I HA -0.239 3.931 4.170 -0.000 0.000 0.323 4 I C 0.993 177.112 176.117 0.003 0.000 1.254 4 I CA 0.232 61.523 61.300 -0.014 0.000 1.395 4 I CB -0.466 37.524 38.000 -0.016 0.000 1.387 4 I HN 0.330 nan 8.210 nan 0.000 0.504 5 R N 6.326 126.827 120.500 0.001 0.000 2.879 5 R HA 0.254 4.594 4.340 -0.000 0.000 0.219 5 R C 1.367 177.670 176.300 0.005 0.000 1.167 5 R CA -0.388 55.716 56.100 0.008 0.000 1.062 5 R CB -0.027 30.278 30.300 0.008 0.000 1.093 5 R HN 0.585 nan 8.270 nan 0.000 0.510 6 R N 0.624 121.128 120.500 0.006 0.000 2.062 6 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 6 R C -0.363 175.942 176.300 0.009 0.000 1.214 6 R CA 0.511 56.615 56.100 0.006 0.000 0.951 6 R CB -0.556 29.747 30.300 0.005 0.000 0.804 6 R HN 0.379 nan 8.270 nan 0.000 0.473 7 D N 1.758 122.164 120.400 0.010 0.000 2.451 7 D HA 0.051 4.691 4.640 -0.000 0.000 0.254 7 D C -0.724 175.589 176.300 0.022 0.000 1.204 7 D CA 1.151 55.160 54.000 0.015 0.000 0.896 7 D CB 0.575 41.384 40.800 0.014 0.000 1.136 7 D HN 0.295 nan 8.370 nan 0.000 0.499 8 D N 2.224 122.641 120.400 0.028 0.000 2.145 8 D HA -0.069 4.571 4.640 -0.000 0.000 0.157 8 D C -1.073 175.257 176.300 0.050 0.000 1.106 8 D CA -0.487 53.538 54.000 0.043 0.000 0.890 8 D CB 0.847 41.665 40.800 0.031 0.000 3.058 8 D HN 0.023 nan 8.370 nan 0.000 0.495 9 E N 1.894 122.140 120.200 0.076 0.000 2.299 9 E HA 0.333 4.683 4.350 -0.000 0.000 0.272 9 E C 0.666 177.334 176.600 0.113 0.000 1.043 9 E CA -0.283 56.166 56.400 0.081 0.000 0.895 9 E CB 1.337 31.102 29.700 0.109 0.000 1.011 9 E HN 0.343 nan 8.360 nan 0.000 0.432 10 V N 0.341 120.287 119.914 0.053 0.000 2.919 10 V HA 0.380 4.500 4.120 -0.000 0.000 0.316 10 V C 1.057 177.138 176.094 -0.022 0.000 1.077 10 V CA -0.845 61.490 62.300 0.058 0.000 0.977 10 V CB 1.787 33.627 31.823 0.029 0.000 1.039 10 V HN 0.722 nan 8.190 nan 0.000 0.441 11 I N 1.077 121.644 120.570 -0.004 0.000 2.852 11 I HA 0.172 4.342 4.170 -0.000 0.000 0.264 11 I C 0.287 176.362 176.117 -0.070 0.000 1.179 11 I CA 0.704 61.940 61.300 -0.107 0.000 1.480 11 I CB 0.654 38.657 38.000 0.005 0.000 1.111 11 I HN 0.668 nan 8.210 nan 0.000 0.441 12 V N 2.470 122.369 119.914 -0.026 0.000 3.964 12 V HA -0.221 3.899 4.120 -0.000 0.000 0.444 12 V C -0.849 175.235 176.094 -0.016 0.000 0.680 12 V CA 0.415 62.702 62.300 -0.022 0.000 1.854 12 V CB -1.738 30.064 31.823 -0.035 0.000 2.264 12 V HN 0.380 nan 8.190 nan 0.000 0.491 13 L N 3.308 124.529 121.223 -0.004 0.000 2.426 13 L HA 0.856 5.196 4.340 -0.000 0.000 0.255 13 L C 0.334 177.204 176.870 -0.000 0.000 1.080 13 L CA 1.102 55.942 54.840 0.001 0.000 0.960 13 L CB 0.885 42.951 42.059 0.011 0.000 1.326 13 L HN 0.644 nan 8.230 nan 0.000 0.441 14 T N -0.588 113.964 114.554 -0.004 0.000 3.601 14 T HA 0.718 5.068 4.350 -0.000 0.000 0.242 14 T C 0.463 175.161 174.700 -0.004 0.000 0.958 14 T CA 0.709 62.807 62.100 -0.003 0.000 1.120 14 T CB 0.127 68.993 68.868 -0.004 0.000 1.154 14 T HN 0.811 nan 8.240 nan 0.000 0.375 15 G N 0.853 109.649 108.800 -0.007 0.000 2.335 15 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 15 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 15 G C -1.167 173.727 174.900 -0.009 0.000 1.261 15 G CA 0.331 45.427 45.100 -0.006 0.000 0.871 15 G HN 0.397 nan 8.290 nan 0.000 0.491 16 K N -0.854 119.542 120.400 -0.008 0.000 2.147 16 K HA -0.198 4.122 4.320 -0.000 0.000 0.260 16 K C -0.018 176.574 176.600 -0.013 0.000 1.616 16 K CA 1.773 58.054 56.287 -0.010 0.000 0.716 16 K CB -1.236 31.259 32.500 -0.010 0.000 0.803 16 K HN 0.788 nan 8.250 nan 0.000 0.884 17 D N 1.785 122.176 120.400 -0.016 0.000 2.501 17 D HA -0.009 4.631 4.640 -0.000 0.000 0.268 17 D C 1.214 177.499 176.300 -0.025 0.000 1.361 17 D CA 0.751 54.739 54.000 -0.021 0.000 1.258 17 D CB 0.235 41.021 40.800 -0.023 0.000 1.136 17 D HN 0.318 nan 8.370 nan 0.000 0.528 18 K N 1.114 121.500 120.400 -0.023 0.000 2.054 18 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 18 K C 1.894 178.473 176.600 -0.034 0.000 1.031 18 K CA 0.378 56.651 56.287 -0.024 0.000 0.952 18 K CB -0.032 32.458 32.500 -0.016 0.000 0.775 18 K HN 0.350 nan 8.250 nan 0.000 0.447 19 G N 2.476 111.256 108.800 -0.034 0.000 3.302 19 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.220 19 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.220 19 G C -0.441 174.416 174.900 -0.071 0.000 1.297 19 G CA 0.180 45.254 45.100 -0.044 0.000 1.213 19 G HN 0.355 nan 8.290 nan 0.000 0.508 20 K N -0.674 119.678 120.400 -0.079 0.000 2.375 20 K HA 0.639 4.959 4.320 -0.000 0.000 0.249 20 K C 0.162 176.683 176.600 -0.131 0.000 0.942 20 K CA -1.133 55.092 56.287 -0.103 0.000 0.806 20 K CB 1.678 34.135 32.500 -0.072 0.000 1.227 20 K HN 0.120 nan 8.250 nan 0.000 0.430 21 R N 0.691 121.081 120.500 -0.184 0.000 2.608 21 R HA 0.868 5.208 4.340 -0.000 0.000 0.255 21 R C -0.343 175.891 176.300 -0.111 0.000 1.086 21 R CA -1.063 54.919 56.100 -0.198 0.000 1.125 21 R CB 1.045 31.123 30.300 -0.370 0.000 1.193 21 R HN 0.828 nan 8.270 nan 0.000 0.553 22 G N -0.043 108.712 108.800 -0.075 0.000 2.387 22 G HA2 0.167 4.127 3.960 -0.000 0.000 0.294 22 G HA3 0.167 4.127 3.960 -0.000 0.000 0.294 22 G C -1.341 173.550 174.900 -0.015 0.000 1.509 22 G CA -0.961 44.115 45.100 -0.040 0.000 0.806 22 G HN 0.261 nan 8.290 nan 0.000 0.546 23 K N -0.525 119.871 120.400 -0.007 0.000 2.344 23 K HA 0.310 4.630 4.320 -0.000 0.000 0.260 23 K C 0.058 176.658 176.600 0.000 0.000 0.988 23 K CA -0.171 56.118 56.287 0.002 0.000 0.909 23 K CB 1.389 33.890 32.500 0.002 0.000 0.968 23 K HN 0.247 nan 8.250 nan 0.000 0.505 24 V N 3.208 123.125 119.914 0.005 0.000 2.350 24 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 24 V C 1.152 177.246 176.094 0.001 0.000 1.028 24 V CA -0.253 62.049 62.300 0.002 0.000 0.860 24 V CB 1.333 33.160 31.823 0.005 0.000 0.990 24 V HN 0.688 nan 8.190 nan 0.000 0.453 25 K N 5.028 125.427 120.400 -0.002 0.000 2.186 25 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 25 K C 0.376 176.974 176.600 -0.002 0.000 1.052 25 K CA 1.335 57.621 56.287 -0.003 0.000 0.965 25 K CB 0.164 32.661 32.500 -0.005 0.000 0.746 25 K HN 0.943 nan 8.250 nan 0.000 0.457 26 N N -2.758 115.940 118.700 -0.002 0.000 3.521 26 N HA 0.149 4.889 4.740 -0.000 0.000 0.228 26 N C -1.998 173.511 175.510 -0.001 0.000 1.328 26 N CA -0.856 52.193 53.050 -0.001 0.000 0.907 26 N CB 1.285 39.771 38.487 -0.002 0.000 1.487 26 N HN -0.170 nan 8.380 nan 0.000 0.503 27 V N 0.855 120.769 119.914 -0.001 0.000 2.715 27 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 27 V C -0.925 175.168 176.094 -0.002 0.000 1.054 27 V CA -0.708 61.591 62.300 -0.001 0.000 0.928 27 V CB 1.371 33.194 31.823 0.000 0.000 1.007 27 V HN 0.704 nan 8.190 nan 0.000 0.437 28 L N 3.841 125.063 121.223 -0.002 0.000 2.279 28 L HA 0.592 4.932 4.340 -0.000 0.000 0.262 28 L C 0.727 177.596 176.870 -0.002 0.000 1.019 28 L CA -0.454 54.385 54.840 -0.002 0.000 0.823 28 L CB 2.269 44.327 42.059 -0.003 0.000 1.358 28 L HN 0.726 nan 8.230 nan 0.000 0.432 29 S N -2.711 112.988 115.700 -0.003 0.000 2.554 29 S HA 0.080 4.550 4.470 -0.000 0.000 0.226 29 S C 0.723 175.320 174.600 -0.004 0.000 0.980 29 S CA -0.347 57.851 58.200 -0.004 0.000 0.939 29 S CB 0.230 63.427 63.200 -0.005 0.000 0.832 29 S HN 0.491 nan 8.310 nan 0.000 0.486 30 S N 1.470 117.169 115.700 -0.003 0.000 2.679 30 S HA 0.481 4.951 4.470 -0.000 0.000 0.233 30 S C 1.429 176.028 174.600 -0.002 0.000 0.951 30 S CA 0.130 58.329 58.200 -0.003 0.000 0.973 30 S CB -0.217 62.981 63.200 -0.002 0.000 0.778 30 S HN 0.998 nan 8.310 nan 0.000 0.477 31 G N 1.816 110.615 108.800 -0.002 0.000 2.168 31 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.263 31 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.263 31 G C -0.116 174.784 174.900 -0.001 0.000 0.977 31 G CA 0.125 45.225 45.100 -0.001 0.000 0.659 31 G HN 0.381 nan 8.290 nan 0.000 0.533 32 K N 0.313 120.712 120.400 -0.001 0.000 2.207 32 K HA 0.719 5.039 4.320 -0.000 0.000 0.255 32 K C 0.837 177.436 176.600 -0.002 0.000 0.941 32 K CA -0.153 56.133 56.287 -0.002 0.000 0.825 32 K CB 2.443 34.942 32.500 -0.002 0.000 1.119 32 K HN 0.597 nan 8.250 nan 0.000 0.430 33 V N -0.829 119.084 119.914 -0.002 0.000 3.815 33 V HA 0.667 4.787 4.120 -0.000 0.000 0.284 33 V C 0.131 176.223 176.094 -0.004 0.000 1.266 33 V CA -0.796 61.503 62.300 -0.002 0.000 0.923 33 V CB 0.915 32.736 31.823 -0.002 0.000 1.267 33 V HN 0.662 nan 8.190 nan 0.000 0.461 34 I N -0.431 120.136 120.570 -0.004 0.000 2.731 34 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 34 I C -0.547 175.566 176.117 -0.006 0.000 1.421 34 I CA -0.252 61.044 61.300 -0.006 0.000 1.071 34 I CB 2.017 40.014 38.000 -0.006 0.000 1.375 34 I HN 0.533 nan 8.210 nan 0.000 0.425 35 V N 3.821 123.730 119.914 -0.009 0.000 6.113 35 V HA 0.428 4.548 4.120 -0.000 0.000 0.273 35 V C -0.068 176.018 176.094 -0.013 0.000 1.580 35 V CA -0.522 61.771 62.300 -0.011 0.000 0.634 35 V CB 1.165 32.979 31.823 -0.015 0.000 1.447 35 V HN 0.657 nan 8.190 nan 0.000 0.389 36 E N 0.265 120.454 120.200 -0.018 0.000 2.437 36 E HA 0.466 4.816 4.350 -0.000 0.000 0.238 36 E C 0.039 176.626 176.600 -0.023 0.000 0.969 36 E CA 0.310 56.699 56.400 -0.019 0.000 0.759 36 E CB 0.627 30.315 29.700 -0.020 0.000 1.283 36 E HN 1.026 nan 8.360 nan 0.000 0.416 37 G N 3.786 112.573 108.800 -0.020 0.000 2.298 37 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.287 37 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.287 37 G C 0.291 175.178 174.900 -0.023 0.000 1.075 37 G CA 0.293 45.380 45.100 -0.021 0.000 0.960 37 G HN 0.549 nan 8.290 nan 0.000 0.502 38 I N -0.745 119.813 120.570 -0.021 0.000 4.035 38 I HA 0.193 4.363 4.170 -0.000 0.000 0.321 38 I C 1.889 177.996 176.117 -0.017 0.000 1.289 38 I CA 0.398 61.686 61.300 -0.020 0.000 1.236 38 I CB 0.086 38.074 38.000 -0.021 0.000 1.076 38 I HN 0.263 nan 8.210 nan 0.000 0.418 39 N N 0.611 119.301 118.700 -0.016 0.000 2.545 39 N HA 0.151 4.891 4.740 -0.000 0.000 0.190 39 N C 0.327 175.828 175.510 -0.016 0.000 1.043 39 N CA 0.066 53.107 53.050 -0.014 0.000 0.879 39 N CB 0.101 38.580 38.487 -0.013 0.000 1.210 39 N HN 0.065 nan 8.380 nan 0.000 0.437 40 L N 1.644 122.856 121.223 -0.018 0.000 3.184 40 L HA -0.110 4.230 4.340 -0.000 0.000 0.341 40 L C 0.691 177.548 176.870 -0.022 0.000 1.112 40 L CA -0.026 54.801 54.840 -0.021 0.000 0.842 40 L CB -1.477 40.569 42.059 -0.022 0.000 1.260 40 L HN -0.038 nan 8.230 nan 0.000 0.573 41 V N -0.028 119.870 119.914 -0.027 0.000 6.625 41 V HA 0.713 4.833 4.120 -0.000 0.000 0.279 41 V C 0.009 176.073 176.094 -0.051 0.000 1.662 41 V CA -0.552 61.730 62.300 -0.029 0.000 0.603 41 V CB 1.204 33.015 31.823 -0.020 0.000 1.529 41 V HN 0.824 nan 8.190 nan 0.000 0.377 42 K N 0.607 120.969 120.400 -0.064 0.000 2.615 42 K HA 0.490 4.810 4.320 -0.000 0.000 0.249 42 K C -1.577 174.924 176.600 -0.165 0.000 0.977 42 K CA -0.472 55.733 56.287 -0.136 0.000 0.833 42 K CB 1.863 34.270 32.500 -0.154 0.000 1.208 42 K HN 0.732 nan 8.250 nan 0.000 0.443 43 K N 3.348 123.634 120.400 -0.191 0.000 2.483 43 K HA 0.248 4.568 4.320 -0.000 0.000 0.256 43 K C -0.819 175.688 176.600 -0.154 0.000 0.961 43 K CA -0.658 55.558 56.287 -0.119 0.000 0.873 43 K CB 0.596 33.068 32.500 -0.047 0.000 1.107 43 K HN 0.637 nan 8.250 nan 0.000 0.432 44 H N 1.948 121.017 119.070 -0.002 0.000 2.933 44 H HA 0.046 4.602 4.556 -0.000 0.000 0.306 44 H C -0.035 175.292 175.328 -0.002 0.000 1.142 44 H CA -0.145 55.902 56.048 -0.002 0.000 1.193 44 H CB 0.036 29.797 29.762 -0.002 0.000 1.330 44 H HN 0.303 nan 8.280 nan 0.000 0.585 45 Q N 1.471 121.309 119.800 0.063 0.000 2.310 45 Q HA -0.057 4.283 4.340 -0.000 0.000 0.315 45 Q C 0.211 176.237 176.000 0.044 0.000 1.081 45 Q CA 0.755 56.584 55.803 0.044 0.000 0.981 45 Q CB 0.685 29.433 28.738 0.017 0.000 1.184 45 Q HN 0.548 nan 8.270 nan 0.000 0.389 46 K N 3.679 124.101 120.400 0.036 0.000 2.202 46 K HA 0.273 4.593 4.320 -0.000 0.000 0.264 46 K C -1.555 175.056 176.600 0.019 0.000 1.010 46 K CA -1.025 55.279 56.287 0.029 0.000 0.940 46 K CB 0.034 32.547 32.500 0.021 0.000 0.983 46 K HN 0.473 nan 8.250 nan 0.000 0.475 47 P HA 0.297 nan 4.420 nan 0.000 0.333 47 P C -1.090 176.215 177.300 0.009 0.000 1.315 47 P CA -0.496 62.611 63.100 0.011 0.000 0.746 47 P CB 0.637 32.343 31.700 0.011 0.000 1.575 48 V N -0.369 119.549 119.914 0.007 0.000 2.823 48 V HA 0.203 4.323 4.120 -0.000 0.000 0.296 48 V C -2.417 173.680 176.094 0.004 0.000 1.250 48 V CA -1.432 60.871 62.300 0.005 0.000 0.939 48 V CB 1.966 33.792 31.823 0.004 0.000 1.062 48 V HN 0.290 nan 8.190 nan 0.000 0.433 49 P HA 0.146 nan 4.420 nan 0.000 0.242 49 P C 0.013 177.315 177.300 0.002 0.000 1.198 49 P CA 0.929 64.030 63.100 0.003 0.000 0.756 49 P CB 0.009 31.710 31.700 0.003 0.000 0.911 50 A N 0.378 123.199 122.820 0.002 0.000 2.511 50 A HA 0.428 4.748 4.320 -0.000 0.000 0.340 50 A C 0.161 177.746 177.584 0.002 0.000 1.396 50 A CA -0.633 51.405 52.037 0.002 0.000 0.887 50 A CB -0.539 18.462 19.000 0.002 0.000 1.145 50 A HN 0.111 nan 8.150 nan 0.000 0.497 51 L N 0.992 122.216 121.223 0.002 0.000 3.632 51 L HA -0.225 4.115 4.340 -0.000 0.000 0.510 51 L C -0.322 176.549 176.870 0.002 0.000 1.299 51 L CA 0.791 55.632 54.840 0.002 0.000 0.829 51 L CB -1.155 40.905 42.059 0.001 0.000 1.559 51 L HN 0.934 nan 8.230 nan 0.000 0.857 52 N N 1.026 119.728 118.700 0.002 0.000 3.429 52 N HA 0.191 4.931 4.740 -0.000 0.000 0.221 52 N C -0.976 174.536 175.510 0.003 0.000 1.195 52 N CA -0.462 52.589 53.050 0.003 0.000 0.938 52 N CB 0.898 39.387 38.487 0.003 0.000 1.609 52 N HN 0.271 nan 8.380 nan 0.000 0.704 53 Q N 3.414 123.216 119.800 0.003 0.000 2.849 53 Q HA 0.336 4.676 4.340 -0.000 0.000 0.289 53 Q C -1.473 174.529 176.000 0.004 0.000 1.012 53 Q CA -1.424 54.381 55.803 0.004 0.000 0.899 53 Q CB 1.379 30.119 28.738 0.003 0.000 1.235 53 Q HN 0.580 nan 8.270 nan 0.000 0.457 54 P HA 0.038 nan 4.420 nan 0.000 0.210 54 P C 0.726 178.031 177.300 0.007 0.000 1.173 54 P CA 0.701 63.804 63.100 0.005 0.000 0.898 54 P CB 0.091 31.794 31.700 0.005 0.000 0.758 55 G N 0.404 109.211 108.800 0.011 0.000 2.341 55 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.292 55 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.292 55 G C 0.471 175.381 174.900 0.016 0.000 1.021 55 G CA 0.190 45.300 45.100 0.015 0.000 0.905 55 G HN 0.823 nan 8.290 nan 0.000 0.508 56 G N -0.003 108.805 108.800 0.013 0.000 2.975 56 G HA2 0.647 4.607 3.960 -0.000 0.000 0.299 56 G HA3 0.647 4.607 3.960 -0.000 0.000 0.299 56 G C 0.245 175.143 174.900 -0.002 0.000 1.587 56 G CA -0.258 44.847 45.100 0.007 0.000 1.052 56 G HN 1.358 nan 8.290 nan 0.000 0.545 57 I N 0.200 120.770 120.570 0.000 0.000 2.932 57 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 57 I C 0.004 176.073 176.117 -0.081 0.000 1.227 57 I CA -0.293 60.980 61.300 -0.044 0.000 1.429 57 I CB 0.571 38.522 38.000 -0.081 0.000 1.339 57 I HN 0.067 nan 8.210 nan 0.000 0.589 58 V N 5.198 125.053 119.914 -0.099 0.000 2.785 58 V HA 0.203 4.323 4.120 -0.000 0.000 0.300 58 V C 0.795 176.823 176.094 -0.110 0.000 1.062 58 V CA -0.295 61.956 62.300 -0.082 0.000 1.029 58 V CB 1.234 33.021 31.823 -0.059 0.000 1.024 58 V HN 0.953 nan 8.190 nan 0.000 0.477 59 E N 1.491 121.646 120.200 -0.076 0.000 3.191 59 E HA 0.172 4.522 4.350 -0.000 0.000 0.192 59 E C -0.460 176.111 176.600 -0.048 0.000 0.972 59 E CA -0.399 55.958 56.400 -0.072 0.000 1.266 59 E CB 0.478 30.141 29.700 -0.061 0.000 1.076 59 E HN 0.508 nan 8.360 nan 0.000 0.462 60 K N 1.229 121.603 120.400 -0.043 0.000 2.148 60 K HA 0.234 4.554 4.320 -0.000 0.000 0.239 60 K C 0.944 177.528 176.600 -0.027 0.000 1.018 60 K CA -0.459 55.809 56.287 -0.031 0.000 0.923 60 K CB 0.484 32.968 32.500 -0.026 0.000 1.117 60 K HN 0.158 nan 8.250 nan 0.000 0.477 61 E N 0.030 120.217 120.200 -0.021 0.000 2.766 61 E HA 0.414 4.764 4.350 -0.000 0.000 0.261 61 E C -0.143 176.447 176.600 -0.016 0.000 1.427 61 E CA -0.556 55.833 56.400 -0.018 0.000 1.085 61 E CB 0.331 30.021 29.700 -0.016 0.000 1.074 61 E HN 0.473 nan 8.360 nan 0.000 0.651 62 A N -0.606 122.206 122.820 -0.014 0.000 4.431 62 A HA 0.711 5.031 4.320 -0.000 0.000 0.247 62 A C -1.401 176.178 177.584 -0.009 0.000 0.974 62 A CA -0.128 51.903 52.037 -0.011 0.000 0.633 62 A CB 0.461 19.455 19.000 -0.010 0.000 1.698 62 A HN 0.811 nan 8.150 nan 0.000 0.843 63 A N -0.618 122.197 122.820 -0.008 0.000 2.384 63 A HA 0.817 5.137 4.320 -0.000 0.000 0.312 63 A C -0.864 176.716 177.584 -0.006 0.000 1.113 63 A CA -0.141 51.892 52.037 -0.006 0.000 0.779 63 A CB 1.155 20.152 19.000 -0.005 0.000 1.307 63 A HN 1.739 nan 8.150 nan 0.000 0.436 64 I N 1.272 121.838 120.570 -0.006 0.000 2.743 64 I HA 0.169 4.339 4.170 -0.000 0.000 0.268 64 I C -1.152 174.962 176.117 -0.004 0.000 1.441 64 I CA 0.034 61.331 61.300 -0.005 0.000 0.912 64 I CB 0.144 38.139 38.000 -0.007 0.000 1.410 64 I HN 0.795 nan 8.210 nan 0.000 0.540 65 Q N 2.318 122.116 119.800 -0.003 0.000 3.192 65 Q HA -0.151 4.189 4.340 -0.000 0.000 0.031 65 Q C 0.211 176.210 176.000 -0.002 0.000 1.686 65 Q CA 1.068 56.870 55.803 -0.002 0.000 0.259 65 Q CB -0.200 28.537 28.738 -0.001 0.000 0.583 65 Q HN 0.597 nan 8.270 nan 0.000 0.322 66 V N 2.010 121.924 119.914 -0.000 0.000 3.052 66 V HA -0.138 3.982 4.120 -0.000 0.000 0.254 66 V C 2.139 178.233 176.094 0.001 0.000 1.100 66 V CA 2.226 64.526 62.300 0.000 0.000 1.112 66 V CB 0.485 32.309 31.823 0.002 0.000 0.738 66 V HN 0.852 nan 8.190 nan 0.000 0.469 67 S N 1.838 117.539 115.700 0.002 0.000 2.363 67 S HA -0.225 4.245 4.470 -0.000 0.000 0.218 67 S C 1.283 175.885 174.600 0.002 0.000 1.035 67 S CA 2.228 60.430 58.200 0.003 0.000 1.043 67 S CB -0.665 62.536 63.200 0.003 0.000 0.986 67 S HN 0.708 nan 8.310 nan 0.000 0.423 68 N N 0.666 119.367 118.700 0.001 0.000 2.878 68 N HA 0.325 5.065 4.740 -0.000 0.000 0.282 68 N C -1.477 174.033 175.510 0.000 0.000 1.284 68 N CA -0.020 53.031 53.050 0.001 0.000 1.053 68 N CB 0.679 39.166 38.487 0.001 0.000 1.382 68 N HN 0.143 nan 8.380 nan 0.000 0.529 69 V N 0.200 120.114 119.914 -0.000 0.000 2.686 69 V HA 0.790 4.910 4.120 -0.000 0.000 0.306 69 V C -0.585 175.509 176.094 -0.001 0.000 1.065 69 V CA -1.031 61.269 62.300 -0.000 0.000 0.894 69 V CB 1.761 33.583 31.823 -0.002 0.000 1.004 69 V HN 0.215 nan 8.190 nan 0.000 0.424 70 A N 5.375 128.199 122.820 0.008 0.000 2.374 70 A HA 0.919 5.239 4.320 -0.000 0.000 0.317 70 A C -0.491 177.110 177.584 0.029 0.000 1.094 70 A CA -0.751 51.289 52.037 0.006 0.000 0.765 70 A CB 1.341 20.352 19.000 0.018 0.000 1.268 70 A HN 0.966 nan 8.150 nan 0.000 0.438 71 I N -0.603 119.968 120.570 0.001 0.000 2.395 71 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 71 I C -0.325 175.879 176.117 0.144 0.000 1.023 71 I CA -0.295 61.029 61.300 0.040 0.000 1.350 71 I CB 0.662 38.629 38.000 -0.055 0.000 1.409 71 I HN 0.617 nan 8.210 nan 0.000 0.507 72 F N 5.985 125.950 119.950 0.025 0.000 2.418 72 F HA 0.134 4.661 4.527 -0.000 0.000 0.341 72 F C 1.111 176.987 175.800 0.127 0.000 1.120 72 F CA -0.024 58.012 58.000 0.060 0.000 1.232 72 F CB 0.863 39.887 39.000 0.040 0.000 1.175 72 F HN 0.803 nan 8.300 nan 0.000 0.569 73 N N 2.895 121.370 118.700 -0.375 0.000 2.211 73 N HA 0.223 4.963 4.740 -0.000 0.000 0.216 73 N C 0.621 175.909 175.510 -0.370 0.000 1.240 73 N CA 0.456 53.415 53.050 -0.151 0.000 0.895 73 N CB 0.727 39.313 38.487 0.165 0.000 1.102 73 N HN 0.766 nan 8.380 nan 0.000 0.498 74 A N 0.395 122.754 122.820 -0.767 0.000 2.617 74 A HA -0.349 3.971 4.320 -0.000 0.000 0.236 74 A C 2.138 179.560 177.584 -0.271 0.000 0.514 74 A CA 2.422 54.175 52.037 -0.473 0.000 1.126 74 A CB -2.379 16.496 19.000 -0.209 0.000 1.393 74 A HN 1.130 nan 8.150 nan 0.000 0.693 75 A N -1.312 121.366 122.820 -0.237 0.000 2.024 75 A HA 0.090 4.410 4.320 -0.000 0.000 0.220 75 A C 2.195 179.691 177.584 -0.145 0.000 1.164 75 A CA 3.024 54.954 52.037 -0.179 0.000 0.643 75 A CB -0.864 18.006 19.000 -0.216 0.000 0.806 75 A HN 1.995 nan 8.150 nan 0.000 0.451 76 T N -6.259 108.198 114.554 -0.162 0.000 2.975 76 T HA 0.425 4.775 4.350 -0.000 0.000 0.261 76 T C 1.328 175.966 174.700 -0.104 0.000 0.984 76 T CA 1.058 63.097 62.100 -0.102 0.000 0.911 76 T CB 0.158 68.989 68.868 -0.061 0.000 1.127 76 T HN 1.713 nan 8.240 nan 0.000 0.514 77 G N 1.753 110.417 108.800 -0.226 0.000 2.225 77 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 77 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 77 G C -0.036 174.885 174.900 0.035 0.000 1.024 77 G CA 0.911 45.904 45.100 -0.178 0.000 0.784 77 G HN 0.730 nan 8.290 nan 0.000 0.507 78 K N -1.103 119.271 120.400 -0.044 0.000 1.956 78 K HA 0.898 5.218 4.320 -0.000 0.000 0.245 78 K C -0.070 176.627 176.600 0.162 0.000 1.015 78 K CA -0.389 55.978 56.287 0.134 0.000 0.864 78 K CB 1.172 33.715 32.500 0.072 0.000 1.570 78 K HN 0.727 nan 8.250 nan 0.000 0.577 79 A N 1.065 123.967 122.820 0.138 0.000 2.413 79 A HA 0.726 5.046 4.320 -0.000 0.000 0.307 79 A C -1.622 176.002 177.584 0.067 0.000 1.087 79 A CA -0.379 51.730 52.037 0.120 0.000 0.750 79 A CB 1.043 20.116 19.000 0.121 0.000 1.296 79 A HN 0.764 nan 8.150 nan 0.000 0.423 80 D N -0.235 120.186 120.400 0.035 0.000 2.970 80 D HA 0.446 5.086 4.640 -0.000 0.000 0.344 80 D C -0.191 176.079 176.300 -0.049 0.000 1.365 80 D CA -0.648 53.359 54.000 0.013 0.000 0.910 80 D CB 0.048 40.879 40.800 0.052 0.000 1.445 80 D HN 0.355 nan 8.370 nan 0.000 0.532 81 R N -0.711 119.760 120.500 -0.050 0.000 2.502 81 R HA 0.800 5.140 4.340 -0.000 0.000 0.188 81 R C 0.958 177.136 176.300 -0.202 0.000 1.063 81 R CA 0.336 56.382 56.100 -0.091 0.000 1.174 81 R CB -0.556 29.724 30.300 -0.034 0.000 1.531 81 R HN 0.475 nan 8.270 nan 0.000 0.525 82 V N -5.658 114.139 119.914 -0.195 0.000 6.049 82 V HA 0.786 4.906 4.120 -0.000 0.000 0.066 82 V C 0.137 176.082 176.094 -0.248 0.000 0.830 82 V CA -0.195 61.908 62.300 -0.327 0.000 1.223 82 V CB -0.339 31.166 31.823 -0.529 0.000 2.267 82 V HN 1.016 nan 8.190 nan 0.000 0.464 83 G N 0.268 108.730 108.800 -0.564 0.000 2.742 83 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 83 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 83 G C -1.383 172.932 174.900 -0.976 0.000 1.220 83 G CA -0.423 44.394 45.100 -0.472 0.000 0.783 83 G HN 1.047 nan 8.290 nan 0.000 0.646 84 F N 2.652 122.412 119.950 -0.317 0.000 2.402 84 F HA 0.912 5.439 4.527 -0.000 0.000 0.355 84 F C 0.723 176.377 175.800 -0.243 0.000 1.123 84 F CA -0.809 57.001 58.000 -0.316 0.000 1.021 84 F CB 2.148 41.064 39.000 -0.140 0.000 1.160 84 F HN 0.510 nan 8.300 nan 0.000 0.451 85 R N 4.007 124.411 120.500 -0.159 0.000 3.070 85 R HA 0.293 4.633 4.340 -0.000 0.000 0.249 85 R C -1.846 174.602 176.300 0.246 0.000 1.124 85 R CA -0.870 55.304 56.100 0.123 0.000 1.111 85 R CB 0.936 31.440 30.300 0.340 0.000 1.268 85 R HN 0.755 nan 8.270 nan 0.000 0.466 86 F N 2.041 122.032 119.950 0.070 0.000 2.669 86 F HA 0.404 4.931 4.527 -0.000 0.000 0.172 86 F C 0.181 176.025 175.800 0.072 0.000 1.502 86 F CA 0.128 58.172 58.000 0.073 0.000 1.099 86 F CB 0.917 39.943 39.000 0.044 0.000 1.945 86 F HN 0.517 nan 8.300 nan 0.000 0.181 87 E N -0.552 119.262 120.200 -0.644 0.000 2.321 87 E HA 0.189 4.539 4.350 -0.000 0.000 0.158 87 E C -0.682 175.639 176.600 -0.465 0.000 0.877 87 E CA 0.278 56.348 56.400 -0.551 0.000 1.344 87 E CB 0.073 29.419 29.700 -0.592 0.000 1.630 87 E HN 0.476 nan 8.360 nan 0.000 0.669 88 D N -0.750 119.434 120.400 -0.360 0.000 2.168 88 D HA 0.203 4.843 4.640 -0.000 0.000 0.062 88 D C 1.479 177.895 176.300 0.193 0.000 1.427 88 D CA 1.080 55.045 54.000 -0.058 0.000 1.116 88 D CB -0.463 40.283 40.800 -0.090 0.000 2.819 88 D HN 0.074 nan 8.370 nan 0.000 0.199 89 G N 1.227 110.239 108.800 0.355 0.000 2.844 89 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.211 89 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.211 89 G C 0.613 175.648 174.900 0.226 0.000 1.368 89 G CA 1.097 46.354 45.100 0.263 0.000 0.815 89 G HN 0.366 nan 8.290 nan 0.000 0.649 90 K N -0.595 119.917 120.400 0.187 0.000 2.362 90 K HA 0.377 4.697 4.320 -0.000 0.000 0.245 90 K C 1.335 178.044 176.600 0.182 0.000 1.040 90 K CA -0.411 55.924 56.287 0.080 0.000 0.961 90 K CB 0.909 33.362 32.500 -0.078 0.000 1.252 90 K HN 0.071 nan 8.250 nan 0.000 0.503 91 K N 0.326 120.796 120.400 0.116 0.000 2.335 91 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 91 K C 0.111 176.768 176.600 0.094 0.000 1.058 91 K CA 0.458 56.843 56.287 0.163 0.000 0.988 91 K CB 0.031 32.616 32.500 0.142 0.000 0.880 91 K HN 0.550 nan 8.250 nan 0.000 0.513 92 V N 0.132 120.051 119.914 0.008 0.000 3.845 92 V HA -0.324 3.796 4.120 -0.000 0.000 0.547 92 V C -1.230 174.704 176.094 -0.265 0.000 0.686 92 V CA 0.251 62.476 62.300 -0.125 0.000 2.113 92 V CB -0.402 31.267 31.823 -0.257 0.000 2.501 92 V HN 0.398 nan 8.190 nan 0.000 0.522 93 R N 1.593 121.899 120.500 -0.323 0.000 2.574 93 R HA 0.764 5.104 4.340 -0.000 0.000 0.288 93 R C -0.570 175.619 176.300 -0.185 0.000 1.004 93 R CA 0.046 55.834 56.100 -0.520 0.000 0.895 93 R CB 1.780 31.752 30.300 -0.546 0.000 1.191 93 R HN 0.908 nan 8.270 nan 0.000 0.444 94 F N 0.731 120.695 119.950 0.023 0.000 2.389 94 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 94 F C -0.693 175.240 175.800 0.222 0.000 1.204 94 F CA -1.437 56.658 58.000 0.157 0.000 1.209 94 F CB 0.279 39.324 39.000 0.075 0.000 1.460 94 F HN 0.303 nan 8.300 nan 0.000 0.537 95 F N 1.385 121.403 119.950 0.113 0.000 1.957 95 F HA -0.229 4.298 4.527 -0.000 0.000 0.219 95 F C 1.127 176.971 175.800 0.074 0.000 1.027 95 F CA -0.050 57.981 58.000 0.052 0.000 0.655 95 F CB -0.979 38.023 39.000 0.004 0.000 0.551 95 F HN 0.510 nan 8.300 nan 0.000 0.662 96 K N 1.723 122.252 120.400 0.214 0.000 1.938 96 K HA -0.109 4.211 4.320 -0.000 0.000 0.213 96 K C 0.999 177.646 176.600 0.079 0.000 1.110 96 K CA 0.885 57.255 56.287 0.137 0.000 1.453 96 K CB -0.543 32.010 32.500 0.087 0.000 0.862 96 K HN 0.869 nan 8.250 nan 0.000 0.328 97 S N -1.318 114.414 115.700 0.054 0.000 6.930 97 S HA -0.165 4.305 4.470 -0.000 0.000 0.064 97 S C 0.417 175.010 174.600 -0.012 0.000 1.367 97 S CA -0.031 58.177 58.200 0.015 0.000 1.206 97 S CB -0.519 62.702 63.200 0.035 0.000 1.475 97 S HN 0.523 nan 8.310 nan 0.000 0.532 98 N N 1.253 119.960 118.700 0.013 0.000 2.636 98 N HA 0.795 5.535 4.740 -0.000 0.000 0.268 98 N C -0.840 174.664 175.510 -0.010 0.000 1.372 98 N CA -0.052 52.980 53.050 -0.030 0.000 0.852 98 N CB 0.467 38.914 38.487 -0.066 0.000 1.335 98 N HN 0.402 nan 8.380 nan 0.000 0.386 99 S N -1.746 113.917 115.700 -0.063 0.000 2.551 99 S HA 0.206 4.676 4.470 -0.000 0.000 0.325 99 S C -1.500 172.997 174.600 -0.172 0.000 0.963 99 S CA -0.590 57.595 58.200 -0.025 0.000 0.876 99 S CB 0.692 63.924 63.200 0.054 0.000 1.132 99 S HN 0.620 nan 8.310 nan 0.000 0.458 100 E N 0.393 120.399 120.200 -0.324 0.000 2.676 100 E HA 0.105 4.455 4.350 -0.000 0.000 0.225 100 E C -0.619 175.874 176.600 -0.179 0.000 0.944 100 E CA -0.346 55.842 56.400 -0.352 0.000 1.156 100 E CB 0.728 30.035 29.700 -0.656 0.000 1.117 100 E HN 0.586 nan 8.360 nan 0.000 0.523 101 T N 2.263 116.798 114.554 -0.032 0.000 2.288 101 T HA -0.054 4.296 4.350 -0.000 0.000 0.190 101 T C -0.168 174.523 174.700 -0.014 0.000 1.069 101 T CA 0.953 63.084 62.100 0.052 0.000 1.315 101 T CB -0.212 68.663 68.868 0.011 0.000 1.007 101 T HN 0.150 nan 8.240 nan 0.000 0.447 102 I N 0.000 120.582 120.570 0.019 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 102 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494