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 3i1s_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 1.257 121.827 120.570 0.001 0.000 2.548 6 I HA 0.347 4.517 4.170 0.000 0.000 0.287 6 I C -0.475 175.642 176.117 0.001 0.000 1.103 6 I CA -0.460 60.841 61.300 0.001 0.000 1.049 6 I CB 1.968 39.969 38.000 0.001 0.000 1.232 6 I HN -0.022 nan 8.210 nan 0.000 0.429 7 R N 6.481 126.982 120.500 0.001 0.000 2.229 7 R HA 0.613 4.953 4.340 0.000 0.000 0.332 7 R C -0.623 175.678 176.300 0.001 0.000 0.989 7 R CA -0.420 55.680 56.100 0.001 0.000 0.842 7 R CB 0.702 31.002 30.300 0.000 0.000 1.119 7 R HN 0.584 nan 8.270 nan 0.000 0.456 8 I N 0.210 120.780 120.570 0.001 0.000 2.347 8 I HA 0.466 4.636 4.170 0.000 0.000 0.283 8 I C -0.269 175.849 176.117 0.001 0.000 1.058 8 I CA -0.795 60.506 61.300 0.001 0.000 1.202 8 I CB 1.126 39.127 38.000 0.002 0.000 1.386 8 I HN 0.242 nan 8.210 nan 0.000 0.475 9 R N 6.392 126.892 120.500 0.000 0.000 2.272 9 R HA 0.420 4.760 4.340 0.000 0.000 0.334 9 R C -0.858 175.442 176.300 -0.000 0.000 1.117 9 R CA -0.420 55.680 56.100 -0.000 0.000 0.966 9 R CB 0.715 31.013 30.300 -0.003 0.000 1.049 9 R HN 0.668 nan 8.270 nan 0.000 0.477 10 L N 5.985 127.210 121.223 0.004 0.000 2.282 10 L HA 0.216 4.556 4.340 0.000 0.000 0.287 10 L C 0.260 177.135 176.870 0.008 0.000 1.075 10 L CA -0.276 54.567 54.840 0.006 0.000 0.839 10 L CB 0.218 42.283 42.059 0.009 0.000 1.219 10 L HN 0.381 nan 8.230 nan 0.000 0.434 11 K N 3.160 123.556 120.400 -0.007 0.000 2.318 11 K HA 0.990 5.310 4.320 0.000 0.000 0.249 11 K C -1.118 175.453 176.600 -0.048 0.000 0.942 11 K CA -0.694 55.578 56.287 -0.025 0.000 0.808 11 K CB 3.086 35.551 32.500 -0.059 0.000 1.189 11 K HN 0.412 nan 8.250 nan 0.000 0.428 12 A N 1.525 124.306 122.820 -0.064 0.000 2.586 12 A HA 0.533 4.853 4.320 0.000 0.000 0.291 12 A C -0.714 176.810 177.584 -0.100 0.000 1.062 12 A CA -0.875 51.117 52.037 -0.073 0.000 0.666 12 A CB 0.196 19.210 19.000 0.023 0.000 1.281 12 A HN 0.530 nan 8.150 nan 0.000 0.421 13 F N 0.339 120.294 119.950 0.008 0.000 2.502 13 F HA 0.075 4.602 4.527 0.000 0.000 0.298 13 F C 0.439 176.205 175.800 -0.057 0.000 1.111 13 F CA 1.240 59.230 58.000 -0.017 0.000 1.445 13 F CB 0.522 39.502 39.000 -0.033 0.000 1.081 13 F HN 0.415 nan 8.300 nan 0.000 0.558 14 D N -1.529 118.918 120.400 0.078 0.000 2.649 14 D HA 0.136 4.776 4.640 0.000 0.000 0.249 14 D C 0.768 177.003 176.300 -0.109 0.000 1.112 14 D CA -0.269 53.647 54.000 -0.140 0.000 0.850 14 D CB 0.898 41.646 40.800 -0.086 0.000 1.399 14 D HN 0.101 nan 8.370 nan 0.000 0.503 15 H N 2.655 121.794 119.070 0.115 0.000 2.421 15 H HA -0.058 4.498 4.556 -0.000 0.000 0.298 15 H C 1.456 176.784 175.328 0.000 0.000 1.087 15 H CA 0.811 56.854 56.048 -0.009 0.000 1.330 15 H CB 0.194 29.906 29.762 -0.084 0.000 1.388 15 H HN 0.341 nan 8.280 nan 0.000 0.526 16 R N 0.578 121.099 120.500 0.035 0.000 2.148 16 R HA -0.160 4.180 4.340 0.000 0.000 0.230 16 R C 2.434 178.748 176.300 0.024 0.000 1.120 16 R CA 1.752 57.870 56.100 0.030 0.000 0.902 16 R CB -0.708 29.593 30.300 0.002 0.000 0.839 16 R HN 0.149 nan 8.270 nan 0.000 0.431 17 L N 0.822 122.053 121.223 0.013 0.000 2.217 17 L HA 0.029 4.369 4.340 0.000 0.000 0.211 17 L C 1.964 178.848 176.870 0.023 0.000 1.107 17 L CA 1.323 56.174 54.840 0.018 0.000 0.783 17 L CB -0.236 41.834 42.059 0.019 0.000 0.919 17 L HN 0.272 nan 8.230 nan 0.000 0.442 18 I N -1.238 119.350 120.570 0.031 0.000 3.291 18 I HA -0.160 4.010 4.170 0.000 0.000 0.279 18 I C 1.519 177.650 176.117 0.024 0.000 1.294 18 I CA 0.851 62.172 61.300 0.034 0.000 1.428 18 I CB -0.048 37.987 38.000 0.059 0.000 1.070 18 I HN 0.339 nan 8.210 nan 0.000 0.478 19 D N -0.452 119.962 120.400 0.024 0.000 2.423 19 D HA -0.097 4.543 4.640 0.000 0.000 0.212 19 D C 1.844 178.151 176.300 0.012 0.000 1.060 19 D CA 0.223 54.231 54.000 0.014 0.000 0.872 19 D CB 0.379 41.189 40.800 0.017 0.000 1.012 19 D HN 0.259 nan 8.370 nan 0.000 0.503 20 Q N 0.696 120.505 119.800 0.015 0.000 2.245 20 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 20 Q C 1.685 177.691 176.000 0.010 0.000 0.955 20 Q CA 0.801 56.611 55.803 0.012 0.000 0.870 20 Q CB 0.244 28.989 28.738 0.012 0.000 0.945 20 Q HN 0.188 nan 8.270 nan 0.000 0.461 21 A N 0.267 123.094 122.820 0.011 0.000 1.854 21 A HA -0.108 4.212 4.320 0.000 0.000 0.214 21 A C 2.228 179.816 177.584 0.007 0.000 1.192 21 A CA 1.931 53.974 52.037 0.010 0.000 0.611 21 A CB -1.032 17.975 19.000 0.012 0.000 0.832 21 A HN 0.489 nan 8.150 nan 0.000 0.442 22 T N 0.778 115.336 114.554 0.007 0.000 2.822 22 T HA -0.113 4.237 4.350 0.000 0.000 0.270 22 T C 2.001 176.703 174.700 0.003 0.000 1.064 22 T CA 1.616 63.719 62.100 0.004 0.000 1.131 22 T CB -0.503 68.367 68.868 0.003 0.000 0.858 22 T HN 0.588 nan 8.240 nan 0.000 0.483 23 A N 1.737 124.560 122.820 0.004 0.000 1.855 23 A HA -0.084 4.236 4.320 0.000 0.000 0.215 23 A C 2.442 180.028 177.584 0.003 0.000 1.191 23 A CA 1.083 53.122 52.037 0.003 0.000 0.613 23 A CB -0.346 18.656 19.000 0.004 0.000 0.829 23 A HN 0.325 nan 8.150 nan 0.000 0.442 24 E N -0.049 120.153 120.200 0.004 0.000 2.107 24 E HA -0.031 4.319 4.350 0.000 0.000 0.191 24 E C 1.206 177.808 176.600 0.003 0.000 0.982 24 E CA 0.667 57.069 56.400 0.004 0.000 0.809 24 E CB -0.219 29.483 29.700 0.004 0.000 0.756 24 E HN 0.685 nan 8.360 nan 0.000 0.459 25 I N 1.217 121.790 120.570 0.004 0.000 3.702 25 I HA -0.049 4.121 4.170 0.000 0.000 0.305 25 I C 1.042 177.160 176.117 0.003 0.000 1.346 25 I CA 0.050 61.352 61.300 0.003 0.000 1.258 25 I CB 0.112 38.114 38.000 0.004 0.000 1.121 25 I HN -0.153 nan 8.210 nan 0.000 0.437 26 V N -0.754 119.162 119.914 0.002 0.000 3.163 26 V HA -0.001 4.119 4.120 0.000 0.000 0.217 26 V C 1.727 177.822 176.094 0.001 0.000 1.540 26 V CA 0.085 62.386 62.300 0.001 0.000 1.205 26 V CB 0.321 32.145 31.823 0.001 0.000 1.110 26 V HN 0.224 nan 8.190 nan 0.000 0.482 27 E N 0.482 120.683 120.200 0.001 0.000 2.515 27 E HA -0.099 4.251 4.350 0.000 0.000 0.201 27 E C 1.741 178.342 176.600 0.001 0.000 1.071 27 E CA 1.347 57.747 56.400 0.001 0.000 0.880 27 E CB 0.238 29.939 29.700 0.001 0.000 0.828 27 E HN 0.651 nan 8.360 nan 0.000 0.540 28 T N -1.122 113.433 114.554 0.001 0.000 3.087 28 T HA 0.229 4.579 4.350 0.000 0.000 0.237 28 T C 1.780 176.481 174.700 0.001 0.000 0.990 28 T CA 0.813 62.913 62.100 0.001 0.000 1.160 28 T CB 0.153 69.022 68.868 0.002 0.000 0.923 28 T HN 0.106 nan 8.240 nan 0.000 0.442 29 A N 1.936 124.757 122.820 0.001 0.000 1.855 29 A HA 0.173 4.493 4.320 0.000 0.000 0.213 29 A C 2.316 179.900 177.584 0.001 0.000 1.195 29 A CA 1.464 53.502 52.037 0.001 0.000 0.610 29 A CB -0.646 18.355 19.000 0.001 0.000 0.837 29 A HN 0.444 nan 8.150 nan 0.000 0.444 30 K N 0.356 120.757 120.400 0.001 0.000 2.280 30 K HA -0.138 4.182 4.320 0.000 0.000 0.202 30 K C 2.003 178.604 176.600 0.000 0.000 1.047 30 K CA 1.385 57.673 56.287 0.000 0.000 0.942 30 K CB -0.284 32.216 32.500 0.000 0.000 0.739 30 K HN 0.502 nan 8.250 nan 0.000 0.457 31 R N 0.370 120.870 120.500 0.001 0.000 2.075 31 R HA -0.046 4.294 4.340 0.000 0.000 0.226 31 R C 0.395 176.695 176.300 0.001 0.000 1.114 31 R CA 1.133 57.233 56.100 0.001 0.000 0.972 31 R CB -0.217 30.083 30.300 0.001 0.000 0.869 31 R HN 0.072 nan 8.270 nan 0.000 0.437 32 T N -0.059 114.496 114.554 0.001 0.000 2.729 32 T HA 0.376 4.726 4.350 0.000 0.000 0.296 32 T C -0.259 174.441 174.700 0.000 0.000 0.928 32 T CA 0.478 62.578 62.100 0.001 0.000 1.045 32 T CB 0.659 69.527 68.868 0.001 0.000 0.902 32 T HN 0.561 nan 8.240 nan 0.000 0.500 33 G N 3.967 112.768 108.800 0.000 0.000 3.144 33 G HA2 0.098 4.058 3.960 0.000 0.000 0.247 33 G HA3 0.098 4.058 3.960 0.000 0.000 0.247 33 G C 0.277 175.177 174.900 0.000 0.000 0.899 33 G CA -0.377 44.724 45.100 0.000 0.000 0.822 33 G HN 1.539 nan 8.290 nan 0.000 0.362 34 A N 2.194 125.014 122.820 0.000 0.000 3.017 34 A HA 0.428 4.748 4.320 0.000 0.000 0.283 34 A C 1.386 178.970 177.584 -0.000 0.000 1.892 34 A CA 1.588 53.625 52.037 0.000 0.000 1.469 34 A CB 0.131 19.131 19.000 -0.000 0.000 0.999 34 A HN 1.065 nan 8.150 nan 0.000 0.605 35 Q N 1.554 121.354 119.800 0.000 0.000 1.922 35 Q HA 0.269 4.609 4.340 0.000 0.000 0.224 35 Q C 0.195 176.195 176.000 -0.000 0.000 0.973 35 Q CA 1.375 57.178 55.803 -0.000 0.000 0.858 35 Q CB -0.142 28.596 28.738 0.000 0.000 0.910 35 Q HN 0.970 nan 8.270 nan 0.000 0.456 36 V N 1.325 121.239 119.914 -0.000 0.000 3.541 36 V HA -0.207 3.913 4.120 0.000 0.000 0.501 36 V C 0.216 176.310 176.094 -0.001 0.000 0.682 36 V CA 0.999 63.298 62.300 -0.000 0.000 2.045 36 V CB -0.843 30.980 31.823 -0.001 0.000 2.474 36 V HN 0.618 nan 8.190 nan 0.000 0.507 37 R N 2.333 122.833 120.500 -0.001 0.000 2.453 37 R HA 0.503 4.843 4.340 0.000 0.000 0.233 37 R C 0.642 176.942 176.300 -0.001 0.000 0.895 37 R CA 1.377 57.476 56.100 -0.001 0.000 1.028 37 R CB 1.237 31.537 30.300 -0.000 0.000 1.255 37 R HN 2.569 nan 8.270 nan 0.000 0.571 38 G N 1.308 110.107 108.800 -0.001 0.000 3.055 38 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 38 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 38 G C -2.773 172.126 174.900 -0.002 0.000 1.087 38 G CA -0.541 44.557 45.100 -0.002 0.000 0.779 38 G HN 0.028 nan 8.290 nan 0.000 0.599 39 P HA 0.327 nan 4.420 nan 0.000 0.268 39 P C -0.101 177.197 177.300 -0.004 0.000 1.485 39 P CA -0.194 62.904 63.100 -0.003 0.000 1.102 39 P CB 0.359 32.056 31.700 -0.005 0.000 1.501 40 I N 8.052 128.622 120.570 -0.001 0.000 2.379 40 I HA 0.117 4.287 4.170 0.000 0.000 0.290 40 I C -0.810 175.309 176.117 0.003 0.000 1.063 40 I CA -2.281 59.019 61.300 0.000 0.000 1.351 40 I CB 0.897 38.898 38.000 0.002 0.000 1.410 40 I HN 0.207 nan 8.210 nan 0.000 0.505 41 P HA -0.052 nan 4.420 nan 0.000 0.216 41 P C 0.208 177.527 177.300 0.031 0.000 1.153 41 P CA 0.532 63.636 63.100 0.007 0.000 0.844 41 P CB 0.432 32.125 31.700 -0.012 0.000 0.787 42 L N -2.269 118.969 121.223 0.024 0.000 0.649 42 L HA -0.165 4.175 4.340 0.000 0.000 0.356 42 L C -1.796 175.106 176.870 0.052 0.000 1.024 42 L CA 0.341 55.200 54.840 0.031 0.000 1.223 42 L CB -2.687 39.389 42.059 0.028 0.000 0.103 42 L HN 0.096 nan 8.230 nan 0.000 0.101 43 P HA 0.251 nan 4.420 nan 0.000 0.296 43 P C -0.219 177.133 177.300 0.085 0.000 1.295 43 P CA -0.156 62.978 63.100 0.057 0.000 0.754 43 P CB 0.254 31.970 31.700 0.026 0.000 1.311 44 T N -1.008 113.570 114.554 0.041 0.000 2.886 44 T HA 0.409 4.759 4.350 0.000 0.000 0.259 44 T C 1.191 175.847 174.700 -0.073 0.000 1.125 44 T CA -0.508 61.547 62.100 -0.074 0.000 0.988 44 T CB 0.709 69.468 68.868 -0.183 0.000 2.203 44 T HN 0.346 nan 8.240 nan 0.000 0.552 45 R N -0.308 120.133 120.500 -0.099 0.000 2.771 45 R HA 0.134 4.474 4.340 0.000 0.000 0.177 45 R C -0.745 175.540 176.300 -0.024 0.000 0.937 45 R CA -0.021 56.050 56.100 -0.050 0.000 1.536 45 R CB 0.378 30.647 30.300 -0.052 0.000 1.696 45 R HN 0.689 nan 8.270 nan 0.000 0.550 46 K N 2.867 123.251 120.400 -0.027 0.000 5.230 46 K HA -0.152 4.168 4.320 0.000 0.000 0.331 46 K C -1.035 175.600 176.600 0.059 0.000 0.863 46 K CA 0.715 57.019 56.287 0.028 0.000 1.030 46 K CB -0.973 31.541 32.500 0.023 0.000 1.845 46 K HN 0.082 nan 8.250 nan 0.000 0.404 47 E N 3.593 123.860 120.200 0.113 0.000 2.161 47 E HA -0.026 4.324 4.350 0.000 0.000 0.263 47 E C 0.550 177.242 176.600 0.155 0.000 1.185 47 E CA 0.151 56.632 56.400 0.135 0.000 0.938 47 E CB 0.283 30.143 29.700 0.266 0.000 1.023 47 E HN 0.429 nan 8.360 nan 0.000 0.433 48 R N 2.135 122.642 120.500 0.013 0.000 2.585 48 R HA 0.244 4.584 4.340 0.000 0.000 0.275 48 R C -0.340 175.890 176.300 -0.116 0.000 1.018 48 R CA 0.364 56.458 56.100 -0.010 0.000 1.072 48 R CB 0.043 30.303 30.300 -0.067 0.000 0.953 48 R HN 0.251 nan 8.270 nan 0.000 0.419 49 F N 0.916 120.918 119.950 0.086 0.000 2.689 49 F HA 0.212 4.739 4.527 0.000 0.000 0.332 49 F C -0.513 175.351 175.800 0.106 0.000 1.209 49 F CA -0.450 57.622 58.000 0.120 0.000 1.028 49 F CB 2.560 41.664 39.000 0.174 0.000 1.291 49 F HN 0.723 nan 8.300 nan 0.000 0.500 50 T N 1.910 116.605 114.554 0.235 0.000 2.886 50 T HA 0.851 5.201 4.350 0.000 0.000 0.292 50 T C -0.752 174.025 174.700 0.128 0.000 1.012 50 T CA -0.647 61.511 62.100 0.097 0.000 0.982 50 T CB 1.474 70.350 68.868 0.013 0.000 1.018 50 T HN 0.573 nan 8.240 nan 0.000 0.451 51 V N 0.781 120.739 119.914 0.073 0.000 3.105 51 V HA 0.831 4.951 4.120 0.000 0.000 0.311 51 V C -1.165 174.949 176.094 0.032 0.000 1.282 51 V CA -1.567 60.790 62.300 0.094 0.000 1.065 51 V CB 1.304 33.226 31.823 0.165 0.000 1.136 51 V HN 0.946 nan 8.190 nan 0.000 0.469 52 L N 0.629 121.877 121.223 0.042 0.000 2.322 52 L HA 0.544 4.884 4.340 0.000 0.000 0.281 52 L C 0.780 177.667 176.870 0.028 0.000 1.014 52 L CA -0.275 54.577 54.840 0.020 0.000 0.815 52 L CB 1.926 43.995 42.059 0.017 0.000 1.247 52 L HN 0.748 nan 8.230 nan 0.000 0.421 53 I N 0.325 120.902 120.570 0.012 0.000 3.035 53 I HA 0.060 4.230 4.170 0.000 0.000 0.271 53 I C 1.030 177.162 176.117 0.025 0.000 1.190 53 I CA 0.463 61.775 61.300 0.021 0.000 1.472 53 I CB 0.620 38.622 38.000 0.003 0.000 1.116 53 I HN 0.592 nan 8.210 nan 0.000 0.443 54 S N 1.173 116.885 115.700 0.019 0.000 2.554 54 S HA 0.350 4.820 4.470 0.000 0.000 0.278 54 S C -0.997 173.629 174.600 0.043 0.000 1.242 54 S CA -1.389 56.828 58.200 0.028 0.000 1.051 54 S CB 1.070 64.281 63.200 0.019 0.000 0.986 54 S HN 0.144 nan 8.310 nan 0.000 0.502 55 P HA -0.053 nan 4.420 nan 0.000 0.218 55 P C -0.091 177.291 177.300 0.136 0.000 1.149 55 P CA 1.295 64.443 63.100 0.080 0.000 0.817 55 P CB -0.071 31.672 31.700 0.071 0.000 0.785 56 H N -1.651 117.424 119.070 0.008 0.000 2.894 56 H HA 0.434 4.990 4.556 -0.000 0.000 0.367 56 H C 0.003 175.335 175.328 0.006 0.000 1.144 56 H CA -0.566 55.486 56.048 0.007 0.000 1.180 56 H CB 1.353 31.119 29.762 0.006 0.000 1.758 56 H HN -0.128 nan 8.280 nan 0.000 0.541 57 V N 3.557 123.139 119.914 -0.552 0.000 2.083 57 V HA -0.409 3.711 4.120 0.000 0.000 0.189 57 V C -0.178 175.829 176.094 -0.145 0.000 2.191 57 V CA 1.732 63.814 62.300 -0.363 0.000 2.383 57 V CB -0.456 31.136 31.823 -0.385 0.000 1.198 57 V HN 1.298 nan 8.190 nan 0.000 0.366 58 N N -0.978 117.663 118.700 -0.098 0.000 2.681 58 N HA -0.184 4.556 4.740 0.000 0.000 0.259 58 N C 0.319 175.803 175.510 -0.043 0.000 1.066 58 N CA 1.407 54.426 53.050 -0.051 0.000 0.717 58 N CB -0.809 37.660 38.487 -0.029 0.000 0.885 58 N HN 0.884 nan 8.380 nan 0.000 0.547 59 K N -1.494 118.878 120.400 -0.046 0.000 2.459 59 K HA 0.098 4.418 4.320 0.000 0.000 0.193 59 K C 0.301 176.885 176.600 -0.027 0.000 1.030 59 K CA 0.754 57.020 56.287 -0.034 0.000 1.026 59 K CB 0.235 32.714 32.500 -0.035 0.000 0.809 59 K HN 0.153 nan 8.250 nan 0.000 0.504 60 D N 0.439 120.824 120.400 -0.026 0.000 2.676 60 D HA 0.220 4.860 4.640 0.000 0.000 0.239 60 D C 0.374 176.661 176.300 -0.021 0.000 1.213 60 D CA 0.092 54.079 54.000 -0.022 0.000 0.835 60 D CB 0.497 41.285 40.800 -0.019 0.000 1.009 60 D HN 0.413 nan 8.370 nan 0.000 0.479 61 A N 0.052 122.859 122.820 -0.023 0.000 1.857 61 A HA 0.517 4.837 4.320 0.000 0.000 0.192 61 A C 0.229 177.793 177.584 -0.033 0.000 2.203 61 A CA -0.222 51.801 52.037 -0.024 0.000 1.377 61 A CB 0.581 19.571 19.000 -0.018 0.000 0.976 61 A HN 0.164 nan 8.150 nan 0.000 0.594 62 R N -1.051 119.429 120.500 -0.033 0.000 3.853 62 R HA -0.100 4.240 4.340 0.000 0.000 0.500 62 R C -1.538 174.708 176.300 -0.090 0.000 0.241 62 R CA 0.925 56.996 56.100 -0.048 0.000 1.562 62 R CB -1.098 29.175 30.300 -0.044 0.000 1.072 62 R HN 0.706 nan 8.270 nan 0.000 0.532 63 D N 0.355 120.660 120.400 -0.158 0.000 2.934 63 D HA 0.153 4.793 4.640 0.000 0.000 0.230 63 D C -1.047 174.960 176.300 -0.489 0.000 1.204 63 D CA -0.514 53.292 54.000 -0.323 0.000 0.873 63 D CB 1.522 42.091 40.800 -0.386 0.000 1.645 63 D HN 0.216 nan 8.370 nan 0.000 0.502 64 Q N 2.985 122.519 119.800 -0.445 0.000 2.372 64 Q HA 0.317 4.657 4.340 0.000 0.000 0.259 64 Q C -0.739 175.084 176.000 -0.294 0.000 0.993 64 Q CA -0.337 55.287 55.803 -0.298 0.000 0.854 64 Q CB 1.541 30.206 28.738 -0.121 0.000 1.231 64 Q HN 0.471 nan 8.270 nan 0.000 0.462 65 Y N 0.360 120.715 120.300 0.090 0.000 2.732 65 Y HA 0.570 5.120 4.550 -0.000 0.000 0.327 65 Y C 0.647 176.621 175.900 0.123 0.000 1.162 65 Y CA -0.900 57.255 58.100 0.092 0.000 1.238 65 Y CB 1.753 40.264 38.460 0.085 0.000 1.443 65 Y HN 0.558 nan 8.280 nan 0.000 0.584 66 E N 0.349 120.743 120.200 0.324 0.000 2.422 66 E HA 0.466 4.816 4.350 0.000 0.000 0.280 66 E C -2.023 174.693 176.600 0.194 0.000 1.091 66 E CA -0.667 55.873 56.400 0.234 0.000 0.849 66 E CB 2.143 31.943 29.700 0.167 0.000 1.353 66 E HN 0.634 nan 8.360 nan 0.000 0.449 67 I N 0.678 121.370 120.570 0.204 0.000 2.806 67 I HA 0.304 4.473 4.170 0.000 0.000 0.272 67 I C -0.415 175.844 176.117 0.237 0.000 1.558 67 I CA -0.900 60.539 61.300 0.232 0.000 0.842 67 I CB 0.630 38.798 38.000 0.279 0.000 1.567 67 I HN 0.384 nan 8.210 nan 0.000 0.561 68 R N 1.376 121.973 120.500 0.162 0.000 2.404 68 R HA 0.408 4.748 4.340 0.000 0.000 0.315 68 R C -0.690 175.562 176.300 -0.079 0.000 1.032 68 R CA 0.023 56.138 56.100 0.024 0.000 0.992 68 R CB -0.176 30.154 30.300 0.050 0.000 0.959 68 R HN 0.361 nan 8.270 nan 0.000 0.428 69 T N 3.375 117.799 114.554 -0.217 0.000 2.771 69 T HA 0.290 4.640 4.350 0.000 0.000 0.281 69 T C -0.301 174.199 174.700 -0.334 0.000 0.982 69 T CA -0.768 61.143 62.100 -0.315 0.000 0.978 69 T CB 1.193 69.850 68.868 -0.352 0.000 0.930 69 T HN 0.494 nan 8.240 nan 0.000 0.447 70 H N 1.234 120.278 119.070 -0.043 0.000 2.649 70 H HA 0.776 5.332 4.556 -0.000 0.000 0.337 70 H C -0.725 174.586 175.328 -0.027 0.000 1.282 70 H CA -0.873 55.177 56.048 0.002 0.000 1.333 70 H CB 1.857 31.663 29.762 0.072 0.000 1.787 70 H HN 0.343 nan 8.280 nan 0.000 0.632 71 L N 0.428 121.748 121.223 0.163 0.000 2.469 71 L HA 0.477 4.817 4.340 0.000 0.000 0.256 71 L C -1.283 175.618 176.870 0.052 0.000 1.006 71 L CA -0.581 54.300 54.840 0.067 0.000 0.832 71 L CB 1.774 43.855 42.059 0.037 0.000 1.421 71 L HN 0.557 nan 8.230 nan 0.000 0.410 72 R N 3.382 123.898 120.500 0.027 0.000 2.734 72 R HA 0.566 4.906 4.340 0.000 0.000 0.271 72 R C -0.607 175.698 176.300 0.009 0.000 1.021 72 R CA -0.593 55.516 56.100 0.015 0.000 0.893 72 R CB 1.462 31.769 30.300 0.011 0.000 1.244 72 R HN 0.750 nan 8.270 nan 0.000 0.464 73 L N -0.013 121.213 121.223 0.005 0.000 2.641 73 L HA 0.185 4.525 4.340 0.000 0.000 0.207 73 L C 1.117 177.988 176.870 0.002 0.000 1.049 73 L CA 0.092 54.934 54.840 0.003 0.000 0.866 73 L CB -0.162 41.899 42.059 0.003 0.000 1.264 73 L HN 0.454 nan 8.230 nan 0.000 0.483 74 V N -1.211 118.704 119.914 0.001 0.000 0.654 74 V HA -0.442 3.678 4.120 0.000 0.000 0.092 74 V C 0.269 176.363 176.094 0.001 0.000 1.273 74 V CA 1.970 64.270 62.300 0.001 0.000 3.214 74 V CB -1.354 30.470 31.823 0.001 0.000 0.444 74 V HN 0.774 nan 8.190 nan 0.000 0.438 75 D N -0.845 119.556 120.400 0.001 0.000 10.405 75 D HA -0.088 4.552 4.640 0.000 0.000 0.309 75 D C -0.932 175.368 176.300 0.000 0.000 2.986 75 D CA 1.145 55.145 54.000 0.001 0.000 2.704 75 D CB -0.422 40.379 40.800 0.001 0.000 1.147 75 D HN 0.733 nan 8.370 nan 0.000 0.881 76 I N 1.879 122.450 120.570 0.001 0.000 3.067 76 I HA 0.557 4.727 4.170 0.000 0.000 0.312 76 I C 1.248 177.365 176.117 0.000 0.000 1.073 76 I CA -0.999 60.302 61.300 0.000 0.000 1.016 76 I CB 2.069 40.070 38.000 0.001 0.000 1.227 76 I HN 0.270 nan 8.210 nan 0.000 0.456 77 V N 0.614 120.528 119.914 0.000 0.000 3.294 77 V HA 0.152 4.272 4.120 0.000 0.000 0.255 77 V C -0.173 175.921 176.094 0.000 0.000 1.528 77 V CA 0.176 62.476 62.300 0.000 0.000 1.086 77 V CB 0.642 32.465 31.823 0.000 0.000 0.906 77 V HN 0.592 nan 8.190 nan 0.000 0.433 78 E N 1.945 122.145 120.200 0.000 0.000 2.081 78 E HA 0.346 4.696 4.350 0.000 0.000 0.276 78 E C -2.466 174.134 176.600 0.000 0.000 0.950 78 E CA -2.328 54.072 56.400 0.000 0.000 0.776 78 E CB 1.379 31.079 29.700 0.000 0.000 1.094 78 E HN 0.170 nan 8.360 nan 0.000 0.402 79 P HA 0.017 nan 4.420 nan 0.000 0.262 79 P C -0.991 176.309 177.300 0.001 0.000 1.647 79 P CA 0.090 63.191 63.100 0.001 0.000 0.865 79 P CB -0.242 31.458 31.700 0.000 0.000 1.834 80 T N -0.453 114.102 114.554 0.001 0.000 2.811 80 T HA 0.095 4.445 4.350 0.000 0.000 0.309 80 T C 1.197 175.897 174.700 0.001 0.000 1.005 80 T CA -0.557 61.543 62.100 0.001 0.000 0.955 80 T CB 0.939 69.807 68.868 0.000 0.000 0.970 80 T HN 0.154 nan 8.240 nan 0.000 0.496 81 E N 3.343 123.543 120.200 0.001 0.000 2.675 81 E HA -0.322 4.028 4.350 0.000 0.000 0.244 81 E C 1.402 178.003 176.600 0.001 0.000 0.956 81 E CA 2.248 58.648 56.400 0.001 0.000 1.237 81 E CB -0.201 29.500 29.700 0.001 0.000 1.217 81 E HN 0.741 nan 8.360 nan 0.000 0.503 82 K N 0.107 120.507 120.400 0.001 0.000 2.720 82 K HA 0.022 4.342 4.320 0.000 0.000 0.206 82 K C 1.082 177.682 176.600 0.001 0.000 1.000 82 K CA 1.074 57.361 56.287 0.001 0.000 1.067 82 K CB -0.344 32.156 32.500 0.001 0.000 0.861 82 K HN 0.097 nan 8.250 nan 0.000 0.492 83 T N -2.510 112.044 114.554 0.001 0.000 3.123 83 T HA 0.080 4.430 4.350 0.000 0.000 0.266 83 T C 0.994 175.695 174.700 0.001 0.000 0.873 83 T CA 0.210 62.310 62.100 0.001 0.000 0.854 83 T CB 0.138 69.007 68.868 0.001 0.000 1.254 83 T HN 0.130 nan 8.240 nan 0.000 0.570 84 V N -0.569 119.346 119.914 0.001 0.000 3.949 84 V HA 0.385 4.505 4.120 0.000 0.000 0.195 84 V C 1.816 177.911 176.094 0.001 0.000 1.114 84 V CA 0.575 62.876 62.300 0.001 0.000 1.384 84 V CB -0.814 31.009 31.823 0.001 0.000 1.685 84 V HN 0.049 nan 8.190 nan 0.000 0.492 85 D N 1.892 122.292 120.400 0.001 0.000 2.190 85 D HA -0.087 4.553 4.640 0.000 0.000 0.200 85 D C 1.270 177.571 176.300 0.001 0.000 0.992 85 D CA 1.781 55.782 54.000 0.001 0.000 0.854 85 D CB -0.157 40.643 40.800 0.001 0.000 0.936 85 D HN 0.698 nan 8.370 nan 0.000 0.462 86 A N 0.286 123.107 122.820 0.001 0.000 3.258 86 A HA 0.350 4.670 4.320 0.000 0.000 0.275 86 A C 0.838 178.423 177.584 0.001 0.000 1.452 86 A CA -0.211 51.827 52.037 0.001 0.000 1.120 86 A CB -0.159 18.841 19.000 0.001 0.000 1.107 86 A HN 0.331 nan 8.150 nan 0.000 0.651 87 L N -1.823 119.401 121.223 0.001 0.000 2.203 87 L HA 0.130 4.470 4.340 0.000 0.000 0.254 87 L C 1.355 178.226 176.870 0.002 0.000 1.162 87 L CA 0.714 55.555 54.840 0.002 0.000 1.407 87 L CB -0.758 41.302 42.059 0.001 0.000 2.645 87 L HN 0.557 nan 8.230 nan 0.000 0.525 88 M N -0.023 119.578 119.600 0.002 0.000 2.630 88 M HA -0.013 4.467 4.480 0.000 0.000 0.254 88 M C 1.565 177.866 176.300 0.002 0.000 1.092 88 M CA 0.972 56.273 55.300 0.002 0.000 1.087 88 M CB -0.131 32.470 32.600 0.002 0.000 1.453 88 M HN 0.116 nan 8.290 nan 0.000 0.509 89 R N 0.497 120.998 120.500 0.002 0.000 2.334 89 R HA 0.191 4.531 4.340 0.000 0.000 0.216 89 R C 0.190 176.491 176.300 0.002 0.000 0.905 89 R CA 0.118 56.219 56.100 0.002 0.000 1.064 89 R CB 0.462 30.763 30.300 0.001 0.000 1.046 89 R HN 0.308 nan 8.270 nan 0.000 0.508 90 L N 2.370 123.594 121.223 0.002 0.000 2.839 90 L HA 0.248 4.588 4.340 0.000 0.000 0.259 90 L C -1.438 175.434 176.870 0.003 0.000 1.369 90 L CA -0.558 54.284 54.840 0.002 0.000 0.845 90 L CB 0.825 42.885 42.059 0.002 0.000 1.181 90 L HN 0.053 nan 8.230 nan 0.000 0.529 91 D N 2.126 122.528 120.400 0.003 0.000 2.499 91 D HA 0.166 4.806 4.640 0.000 0.000 0.225 91 D C 0.677 176.980 176.300 0.004 0.000 1.124 91 D CA -0.495 53.507 54.000 0.004 0.000 0.938 91 D CB 1.030 41.832 40.800 0.004 0.000 1.014 91 D HN 0.298 nan 8.370 nan 0.000 0.517 92 L N -1.893 119.333 121.223 0.004 0.000 3.284 92 L HA 0.461 4.801 4.340 0.000 0.000 0.294 92 L C 0.794 177.668 176.870 0.005 0.000 1.183 92 L CA -0.352 54.490 54.840 0.004 0.000 1.056 92 L CB -0.856 41.205 42.059 0.004 0.000 1.513 92 L HN 0.188 nan 8.230 nan 0.000 0.601 93 A N 2.302 125.125 122.820 0.006 0.000 2.993 93 A HA 0.578 4.898 4.320 0.000 0.000 0.281 93 A C 1.154 178.743 177.584 0.009 0.000 1.847 93 A CA 0.580 52.621 52.037 0.007 0.000 1.470 93 A CB -0.917 18.087 19.000 0.007 0.000 1.028 93 A HN 0.533 nan 8.150 nan 0.000 0.604 94 A N 0.803 123.628 122.820 0.009 0.000 2.292 94 A HA 0.647 4.967 4.320 0.000 0.000 0.265 94 A C 1.653 179.246 177.584 0.015 0.000 1.133 94 A CA 0.545 52.588 52.037 0.011 0.000 0.807 94 A CB -0.146 18.860 19.000 0.009 0.000 1.102 94 A HN 2.309 nan 8.150 nan 0.000 0.502 95 G N -2.424 106.388 108.800 0.019 0.000 2.611 95 G HA2 -0.131 3.829 3.960 0.000 0.000 0.208 95 G HA3 -0.131 3.829 3.960 0.000 0.000 0.208 95 G C 0.747 175.671 174.900 0.039 0.000 1.201 95 G CA 0.765 45.881 45.100 0.026 0.000 0.739 95 G HN 2.170 nan 8.290 nan 0.000 0.528 96 V N -1.652 118.282 119.914 0.032 0.000 3.859 96 V HA 0.837 4.957 4.120 0.000 0.000 0.277 96 V C 0.056 176.164 176.094 0.023 0.000 1.173 96 V CA 0.149 62.469 62.300 0.033 0.000 0.872 96 V CB 1.453 33.291 31.823 0.024 0.000 1.240 96 V HN 0.473 nan 8.190 nan 0.000 0.437 97 D N -0.997 119.408 120.400 0.009 0.000 2.619 97 D HA 0.573 5.213 4.640 0.000 0.000 0.241 97 D C -1.429 174.870 176.300 -0.001 0.000 1.087 97 D CA -0.261 53.739 54.000 0.001 0.000 0.851 97 D CB 2.253 43.045 40.800 -0.013 0.000 1.474 97 D HN 0.488 nan 8.370 nan 0.000 0.478 98 V N 3.994 123.909 119.914 0.001 0.000 2.564 98 V HA 0.194 4.314 4.120 0.000 0.000 0.259 98 V C -0.068 176.026 176.094 0.000 0.000 0.936 98 V CA -0.757 61.544 62.300 0.001 0.000 0.867 98 V CB 0.917 32.742 31.823 0.003 0.000 1.076 98 V HN 0.567 nan 8.190 nan 0.000 0.476 99 Q N 3.930 123.729 119.800 -0.002 0.000 2.389 99 Q HA 0.477 4.817 4.340 0.000 0.000 0.244 99 Q C -0.528 175.471 176.000 -0.001 0.000 1.056 99 Q CA -0.245 55.556 55.803 -0.002 0.000 0.908 99 Q CB 0.849 29.584 28.738 -0.004 0.000 1.273 99 Q HN 0.724 nan 8.270 nan 0.000 0.471 100 I N 1.882 122.452 120.570 -0.000 0.000 2.662 100 I HA 0.254 4.424 4.170 0.000 0.000 0.291 100 I C 0.115 176.232 176.117 -0.000 0.000 1.046 100 I CA -0.100 61.200 61.300 0.000 0.000 1.361 100 I CB 1.389 39.390 38.000 0.001 0.000 1.429 100 I HN 0.517 nan 8.210 nan 0.000 0.558 101 S N 5.532 121.232 115.700 -0.000 0.000 2.542 101 S HA 0.707 5.177 4.470 0.000 0.000 0.276 101 S C -1.173 173.427 174.600 0.000 0.000 1.148 101 S CA -0.550 57.650 58.200 -0.000 0.000 0.886 101 S CB 2.112 65.312 63.200 -0.000 0.000 1.109 101 S HN 0.512 nan 8.310 nan 0.000 0.458 102 L N 0.000 121.223 121.223 0.000 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 0.000 0.000 0.813 102 L CB 0.000 42.059 42.059 0.000 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502