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 3d5a_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.269 122.839 120.570 -0.001 0.000 2.834 4 I HA 0.359 4.529 4.170 -0.000 0.000 0.305 4 I C -0.082 176.034 176.117 -0.002 0.000 1.008 4 I CA -0.246 61.053 61.300 -0.002 0.000 1.273 4 I CB 1.015 39.014 38.000 -0.002 0.000 1.432 4 I HN 0.249 nan 8.210 nan 0.000 0.557 5 R N 4.588 125.086 120.500 -0.002 0.000 2.510 5 R HA 0.552 4.892 4.340 -0.000 0.000 0.287 5 R C -1.172 175.126 176.300 -0.003 0.000 1.084 5 R CA -0.488 55.611 56.100 -0.002 0.000 0.934 5 R CB 1.982 32.281 30.300 -0.002 0.000 1.201 5 R HN 0.736 nan 8.270 nan 0.000 0.431 6 I N 0.666 121.234 120.570 -0.003 0.000 2.460 6 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 6 I C -0.909 175.206 176.117 -0.004 0.000 0.989 6 I CA -0.822 60.475 61.300 -0.004 0.000 1.173 6 I CB 1.859 39.857 38.000 -0.004 0.000 1.338 6 I HN 0.267 nan 8.210 nan 0.000 0.456 7 K N 6.061 126.457 120.400 -0.007 0.000 2.345 7 K HA 0.534 4.854 4.320 -0.000 0.000 0.255 7 K C -1.426 175.166 176.600 -0.012 0.000 0.934 7 K CA -0.670 55.613 56.287 -0.008 0.000 0.801 7 K CB 2.353 34.848 32.500 -0.009 0.000 1.137 7 K HN 0.580 nan 8.250 nan 0.000 0.424 8 L N 4.233 125.450 121.223 -0.010 0.000 2.387 8 L HA 0.366 4.706 4.340 -0.000 0.000 0.259 8 L C 0.002 176.861 176.870 -0.020 0.000 1.050 8 L CA -0.154 54.677 54.840 -0.016 0.000 0.922 8 L CB 0.764 42.817 42.059 -0.010 0.000 1.280 8 L HN 0.227 nan 8.230 nan 0.000 0.449 9 R N 1.311 121.786 120.500 -0.042 0.000 2.234 9 R HA 0.782 5.122 4.340 -0.000 0.000 0.324 9 R C 0.369 176.590 176.300 -0.132 0.000 1.054 9 R CA -0.333 55.728 56.100 -0.065 0.000 0.912 9 R CB 1.355 31.612 30.300 -0.073 0.000 1.030 9 R HN 0.645 nan 8.270 nan 0.000 0.455 10 G N 1.278 109.992 108.800 -0.142 0.000 2.682 10 G HA2 0.396 4.356 3.960 -0.000 0.000 0.303 10 G HA3 0.396 4.356 3.960 -0.000 0.000 0.303 10 G C -0.697 174.080 174.900 -0.205 0.000 1.341 10 G CA -0.635 44.308 45.100 -0.262 0.000 0.784 10 G HN 0.415 nan 8.290 nan 0.000 0.497 11 F N -0.593 119.409 119.950 0.086 0.000 2.429 11 F HA 0.307 4.834 4.527 -0.000 0.000 0.245 11 F C 0.990 176.848 175.800 0.096 0.000 1.048 11 F CA -0.145 57.937 58.000 0.136 0.000 1.013 11 F CB 0.185 39.236 39.000 0.085 0.000 1.141 11 F HN 0.224 nan 8.300 nan 0.000 0.653 12 D N 0.959 121.499 120.400 0.233 0.000 2.502 12 D HA -0.096 4.544 4.640 -0.000 0.000 0.249 12 D C 1.225 177.423 176.300 -0.169 0.000 1.188 12 D CA 0.361 54.367 54.000 0.011 0.000 0.890 12 D CB 0.153 40.941 40.800 -0.020 0.000 1.140 12 D HN 0.423 nan 8.370 nan 0.000 0.505 13 H N 3.481 122.334 119.070 -0.362 0.000 2.524 13 H HA -0.016 4.540 4.556 -0.000 0.000 0.282 13 H C 0.911 176.126 175.328 -0.188 0.000 1.016 13 H CA 0.683 56.452 56.048 -0.465 0.000 1.270 13 H CB 0.272 29.638 29.762 -0.661 0.000 1.394 13 H HN 0.372 nan 8.280 nan 0.000 0.568 14 K N 0.821 120.847 120.400 -0.623 0.000 2.057 14 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 14 K C 2.430 178.929 176.600 -0.169 0.000 1.050 14 K CA 1.890 57.959 56.287 -0.363 0.000 0.935 14 K CB 0.009 32.302 32.500 -0.344 0.000 0.715 14 K HN 0.484 nan 8.250 nan 0.000 0.439 15 T N -0.394 114.074 114.554 -0.144 0.000 3.014 15 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 15 T C 1.751 176.415 174.700 -0.061 0.000 1.078 15 T CA 0.247 62.301 62.100 -0.077 0.000 1.135 15 T CB 0.054 68.892 68.868 -0.050 0.000 0.895 15 T HN -0.032 nan 8.240 nan 0.000 0.480 16 L N 1.521 122.699 121.223 -0.075 0.000 2.341 16 L HA 0.148 4.488 4.340 -0.000 0.000 0.214 16 L C 2.016 178.869 176.870 -0.028 0.000 1.115 16 L CA 1.601 56.411 54.840 -0.049 0.000 0.820 16 L CB -0.692 41.331 42.059 -0.060 0.000 0.944 16 L HN 0.308 nan 8.230 nan 0.000 0.452 17 D N -0.318 120.064 120.400 -0.030 0.000 2.162 17 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 17 D C 2.091 178.386 176.300 -0.010 0.000 0.967 17 D CA 1.194 55.191 54.000 -0.004 0.000 0.840 17 D CB 0.475 41.284 40.800 0.015 0.000 0.972 17 D HN 0.207 nan 8.370 nan 0.000 0.482 18 A N 0.152 122.958 122.820 -0.022 0.000 1.930 18 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 18 A C 2.316 179.892 177.584 -0.014 0.000 1.175 18 A CA 2.191 54.217 52.037 -0.018 0.000 0.627 18 A CB -0.714 18.272 19.000 -0.024 0.000 0.815 18 A HN 0.364 nan 8.150 nan 0.000 0.443 19 S N -0.207 115.483 115.700 -0.017 0.000 2.436 19 S HA 0.210 4.680 4.470 -0.000 0.000 0.228 19 S C 1.993 176.587 174.600 -0.010 0.000 1.014 19 S CA 0.970 59.161 58.200 -0.014 0.000 0.950 19 S CB -0.372 62.818 63.200 -0.018 0.000 0.784 19 S HN 0.756 nan 8.310 nan 0.000 0.504 20 A N 1.571 124.387 122.820 -0.007 0.000 1.898 20 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 20 A C 2.290 179.874 177.584 -0.000 0.000 1.183 20 A CA 1.197 53.233 52.037 -0.001 0.000 0.622 20 A CB -0.757 18.246 19.000 0.004 0.000 0.824 20 A HN 0.585 nan 8.150 nan 0.000 0.444 21 Q N -0.655 119.144 119.800 -0.001 0.000 2.167 21 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 21 Q C 2.064 178.063 176.000 -0.002 0.000 0.970 21 Q CA 1.329 57.132 55.803 0.000 0.000 0.855 21 Q CB -0.043 28.695 28.738 0.001 0.000 0.911 21 Q HN 0.416 nan 8.270 nan 0.000 0.438 22 K N 0.927 121.324 120.400 -0.004 0.000 2.031 22 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 22 K C 1.983 178.581 176.600 -0.004 0.000 1.049 22 K CA 1.058 57.343 56.287 -0.004 0.000 0.939 22 K CB -0.365 32.131 32.500 -0.006 0.000 0.717 22 K HN 0.305 nan 8.250 nan 0.000 0.438 23 I N 0.890 121.458 120.570 -0.004 0.000 2.208 23 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 23 I C 2.291 178.406 176.117 -0.002 0.000 1.097 23 I CA 0.803 62.100 61.300 -0.003 0.000 1.363 23 I CB -0.266 37.731 38.000 -0.004 0.000 1.051 23 I HN -0.128 nan 8.210 nan 0.000 0.413 24 V N 0.958 120.871 119.914 -0.001 0.000 2.287 24 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 24 V C 2.355 178.449 176.094 -0.000 0.000 1.053 24 V CA 2.039 64.339 62.300 -0.000 0.000 1.027 24 V CB -0.708 31.115 31.823 0.001 0.000 0.646 24 V HN 0.468 nan 8.190 nan 0.000 0.447 25 E N 0.330 120.529 120.200 -0.001 0.000 2.106 25 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 25 E C 2.331 178.930 176.600 -0.001 0.000 0.984 25 E CA 1.201 57.601 56.400 -0.001 0.000 0.806 25 E CB -0.364 29.335 29.700 -0.001 0.000 0.750 25 E HN 0.608 nan 8.360 nan 0.000 0.458 26 A N 1.850 124.668 122.820 -0.002 0.000 1.851 26 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 26 A C 2.404 179.987 177.584 -0.002 0.000 1.195 26 A CA 1.998 54.034 52.037 -0.002 0.000 0.622 26 A CB -0.843 18.155 19.000 -0.003 0.000 0.831 26 A HN 0.300 nan 8.150 nan 0.000 0.444 27 A N -0.687 122.132 122.820 -0.002 0.000 1.832 27 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 27 A C 2.254 179.838 177.584 -0.001 0.000 1.200 27 A CA 1.453 53.490 52.037 -0.001 0.000 0.610 27 A CB -0.615 18.384 19.000 -0.001 0.000 0.842 27 A HN 0.491 nan 8.150 nan 0.000 0.444 28 R N -0.873 119.626 120.500 -0.001 0.000 2.112 28 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 28 R C 2.356 178.655 176.300 -0.000 0.000 1.137 28 R CA 1.839 57.939 56.100 -0.000 0.000 0.944 28 R CB -0.345 29.955 30.300 0.000 0.000 0.857 28 R HN 0.514 nan 8.270 nan 0.000 0.435 29 R N 0.932 121.432 120.500 -0.000 0.000 2.339 29 R HA -0.049 4.291 4.340 -0.000 0.000 0.199 29 R C 0.457 176.757 176.300 -0.001 0.000 1.018 29 R CA 1.268 57.367 56.100 -0.001 0.000 1.036 29 R CB 0.193 30.493 30.300 -0.001 0.000 0.899 29 R HN 0.217 nan 8.270 nan 0.000 0.473 30 S N -2.585 113.115 115.700 -0.001 0.000 3.082 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.253 30 S C 0.052 174.651 174.600 -0.001 0.000 0.961 30 S CA -0.204 57.996 58.200 -0.001 0.000 1.129 30 S CB 1.317 64.517 63.200 -0.001 0.000 1.083 30 S HN 0.348 nan 8.310 nan 0.000 0.605 31 G N 0.994 109.793 108.800 -0.001 0.000 2.474 31 G HA2 0.642 4.602 3.960 -0.000 0.000 0.234 31 G HA3 0.642 4.602 3.960 -0.000 0.000 0.234 31 G C -0.263 174.637 174.900 -0.001 0.000 1.204 31 G CA -0.016 45.083 45.100 -0.001 0.000 0.939 31 G HN 0.759 nan 8.290 nan 0.000 0.491 32 A N -0.663 122.156 122.820 -0.001 0.000 2.372 32 A HA 0.672 4.992 4.320 -0.000 0.000 0.271 32 A C 0.544 178.128 177.584 -0.000 0.000 1.470 32 A CA 0.092 52.129 52.037 -0.000 0.000 0.827 32 A CB -0.365 18.635 19.000 -0.000 0.000 1.405 32 A HN 0.678 nan 8.150 nan 0.000 0.536 33 Q N -1.408 118.392 119.800 -0.000 0.000 2.394 33 Q HA 0.494 4.834 4.340 -0.000 0.000 0.248 33 Q C -1.259 174.741 176.000 0.000 0.000 0.992 33 Q CA 0.042 55.845 55.803 0.000 0.000 0.888 33 Q CB 1.108 29.846 28.738 0.000 0.000 1.257 33 Q HN 0.348 nan 8.270 nan 0.000 0.462 34 V N 1.588 121.502 119.914 0.000 0.000 2.610 34 V HA 0.158 4.278 4.120 -0.000 0.000 0.298 34 V C -0.565 175.530 176.094 0.001 0.000 1.067 34 V CA -0.890 61.410 62.300 0.000 0.000 0.894 34 V CB 1.966 33.789 31.823 0.000 0.000 1.015 34 V HN 0.923 nan 8.190 nan 0.000 0.432 35 S N 3.705 119.406 115.700 0.001 0.000 2.525 35 S HA 0.435 4.905 4.470 -0.000 0.000 0.285 35 S C 0.804 175.406 174.600 0.002 0.000 1.283 35 S CA 0.201 58.402 58.200 0.002 0.000 1.072 35 S CB 1.097 64.298 63.200 0.001 0.000 0.867 35 S HN 1.296 nan 8.310 nan 0.000 0.492 36 G N 2.815 111.616 108.800 0.003 0.000 2.647 36 G HA2 0.373 4.333 3.960 -0.000 0.000 0.271 36 G HA3 0.373 4.333 3.960 -0.000 0.000 0.271 36 G C -2.746 172.158 174.900 0.005 0.000 1.300 36 G CA -1.508 43.594 45.100 0.004 0.000 0.997 36 G HN 0.629 nan 8.290 nan 0.000 0.533 37 P HA 0.128 nan 4.420 nan 0.000 0.260 37 P C -0.358 176.949 177.300 0.012 0.000 1.207 37 P CA 0.460 63.566 63.100 0.010 0.000 0.780 37 P CB 0.189 31.897 31.700 0.013 0.000 0.789 38 I N 6.362 126.939 120.570 0.011 0.000 2.377 38 I HA 0.229 4.399 4.170 -0.000 0.000 0.282 38 I C -1.923 174.204 176.117 0.016 0.000 1.091 38 I CA -2.535 58.772 61.300 0.011 0.000 1.207 38 I CB 0.978 38.982 38.000 0.007 0.000 1.429 38 I HN 0.086 nan 8.210 nan 0.000 0.491 39 P HA 0.154 nan 4.420 nan 0.000 0.267 39 P C -0.573 176.739 177.300 0.020 0.000 1.205 39 P CA 0.204 63.323 63.100 0.031 0.000 0.765 39 P CB 1.043 32.764 31.700 0.035 0.000 0.828 40 L N 5.231 126.466 121.223 0.020 0.000 2.358 40 L HA 0.442 4.782 4.340 -0.000 0.000 0.268 40 L C -1.727 175.140 176.870 -0.006 0.000 1.032 40 L CA -2.693 52.151 54.840 0.005 0.000 0.805 40 L CB 0.808 42.869 42.059 0.003 0.000 1.253 40 L HN 0.208 nan 8.230 nan 0.000 0.452 41 P HA -0.030 nan 4.420 nan 0.000 0.256 41 P C -0.389 176.878 177.300 -0.056 0.000 1.189 41 P CA 0.048 63.127 63.100 -0.035 0.000 0.808 41 P CB -0.158 31.524 31.700 -0.031 0.000 0.793 42 T N 5.954 120.451 114.554 -0.096 0.000 2.765 42 T HA 0.037 4.387 4.350 -0.000 0.000 0.284 42 T C 0.846 175.465 174.700 -0.134 0.000 0.946 42 T CA -0.201 61.796 62.100 -0.171 0.000 1.185 42 T CB -0.207 68.425 68.868 -0.393 0.000 0.887 42 T HN 0.187 nan 8.240 nan 0.000 0.532 43 R N 3.106 123.553 120.500 -0.089 0.000 2.401 43 R HA 0.345 4.685 4.340 -0.000 0.000 0.299 43 R C -0.492 175.766 176.300 -0.069 0.000 1.064 43 R CA -0.262 55.799 56.100 -0.065 0.000 1.000 43 R CB 0.227 30.506 30.300 -0.036 0.000 0.973 43 R HN 0.326 nan 8.270 nan 0.000 0.438 44 V N 4.089 123.953 119.914 -0.083 0.000 2.735 44 V HA 0.364 4.483 4.120 -0.000 0.000 0.310 44 V C 0.343 176.353 176.094 -0.140 0.000 1.061 44 V CA -1.005 61.239 62.300 -0.093 0.000 0.913 44 V CB 2.527 34.291 31.823 -0.098 0.000 1.005 44 V HN 0.553 nan 8.190 nan 0.000 0.428 45 R N 3.484 123.868 120.500 -0.193 0.000 2.230 45 R HA 0.390 4.730 4.340 -0.000 0.000 0.337 45 R C -0.288 175.713 176.300 -0.499 0.000 1.063 45 R CA -0.373 55.481 56.100 -0.409 0.000 0.935 45 R CB 0.748 30.731 30.300 -0.528 0.000 1.121 45 R HN 0.585 nan 8.270 nan 0.000 0.486 46 R N 3.340 123.609 120.500 -0.386 0.000 2.248 46 R HA 0.199 4.539 4.340 -0.000 0.000 0.337 46 R C -0.380 175.780 176.300 -0.234 0.000 1.106 46 R CA 0.089 56.037 56.100 -0.253 0.000 0.959 46 R CB 0.288 30.483 30.300 -0.176 0.000 1.075 46 R HN 0.337 nan 8.270 nan 0.000 0.480 47 F N 2.182 122.157 119.950 0.042 0.000 2.371 47 F HA 0.144 4.671 4.527 -0.000 0.000 0.363 47 F C 1.120 176.935 175.800 0.025 0.000 1.122 47 F CA -0.647 57.384 58.000 0.053 0.000 1.129 47 F CB 1.327 40.394 39.000 0.111 0.000 1.173 47 F HN 0.375 nan 8.300 nan 0.000 0.489 48 T N 1.060 115.736 114.554 0.204 0.000 2.928 48 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 48 T C -0.498 174.247 174.700 0.074 0.000 1.008 48 T CA -0.763 61.411 62.100 0.123 0.000 1.057 48 T CB 2.160 71.087 68.868 0.097 0.000 1.018 48 T HN 0.477 nan 8.240 nan 0.000 0.493 49 V N 1.188 121.105 119.914 0.005 0.000 3.285 49 V HA 0.438 4.558 4.120 -0.000 0.000 0.293 49 V C -1.726 174.341 176.094 -0.044 0.000 1.563 49 V CA -1.208 61.084 62.300 -0.014 0.000 1.058 49 V CB 2.045 33.861 31.823 -0.012 0.000 1.142 49 V HN 0.982 nan 8.190 nan 0.000 0.470 50 I N 1.846 122.404 120.570 -0.019 0.000 2.664 50 I HA 0.549 4.719 4.170 -0.000 0.000 0.308 50 I C 1.286 177.395 176.117 -0.013 0.000 0.984 50 I CA -0.249 61.045 61.300 -0.010 0.000 1.213 50 I CB 1.270 39.288 38.000 0.031 0.000 1.379 50 I HN 0.727 nan 8.210 nan 0.000 0.501 51 R N 2.745 123.232 120.500 -0.021 0.000 2.056 51 R HA 0.073 4.413 4.340 -0.000 0.000 0.220 51 R C 1.181 177.486 176.300 0.009 0.000 1.187 51 R CA 0.867 56.953 56.100 -0.022 0.000 0.932 51 R CB -0.667 29.597 30.300 -0.060 0.000 0.821 51 R HN 0.819 nan 8.270 nan 0.000 0.449 52 G N 1.083 109.883 108.800 0.000 0.000 2.794 52 G HA2 0.023 3.983 3.960 -0.000 0.000 0.249 52 G HA3 0.023 3.983 3.960 -0.000 0.000 0.249 52 G C -1.820 173.166 174.900 0.143 0.000 1.236 52 G CA -0.809 44.327 45.100 0.061 0.000 0.880 52 G HN 0.179 nan 8.290 nan 0.000 0.586 53 P HA 0.131 nan 4.420 nan 0.000 0.220 53 P C 1.063 178.490 177.300 0.211 0.000 1.154 53 P CA 0.197 63.398 63.100 0.167 0.000 0.837 53 P CB 0.249 32.048 31.700 0.165 0.000 0.815 54 F N 1.438 121.449 119.950 0.102 0.000 2.220 54 F HA 0.185 4.712 4.527 -0.000 0.000 0.266 54 F C 0.156 175.938 175.800 -0.030 0.000 1.279 54 F CA 0.760 58.777 58.000 0.029 0.000 1.066 54 F CB -0.292 38.713 39.000 0.009 0.000 0.981 54 F HN -0.334 nan 8.300 nan 0.000 0.537 55 K N 0.487 120.888 120.400 0.001 0.000 2.483 55 K HA 0.391 4.711 4.320 -0.000 0.000 0.256 55 K C -1.815 174.441 176.600 -0.573 0.000 0.961 55 K CA -0.266 55.887 56.287 -0.224 0.000 0.873 55 K CB 0.698 33.098 32.500 -0.166 0.000 1.107 55 K HN 0.371 nan 8.250 nan 0.000 0.432 56 H N 3.086 122.179 119.070 0.037 0.000 2.733 56 H HA 0.139 4.695 4.556 -0.000 0.000 0.230 56 H C -0.853 174.480 175.328 0.008 0.000 1.402 56 H CA -0.617 55.448 56.048 0.028 0.000 1.464 56 H CB 0.794 30.575 29.762 0.031 0.000 1.877 56 H HN 0.440 nan 8.280 nan 0.000 0.593 57 K N 2.946 123.386 120.400 0.066 0.000 2.989 57 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 57 K C 0.026 176.653 176.600 0.045 0.000 1.228 57 K CA 0.426 56.738 56.287 0.041 0.000 1.186 57 K CB -0.521 31.988 32.500 0.014 0.000 1.409 57 K HN 0.690 nan 8.250 nan 0.000 0.271 58 D N -3.008 117.428 120.400 0.060 0.000 2.798 58 D HA -0.081 4.559 4.640 -0.000 0.000 0.265 58 D C -0.224 176.088 176.300 0.021 0.000 1.223 58 D CA -0.135 53.887 54.000 0.038 0.000 0.743 58 D CB 0.125 40.952 40.800 0.044 0.000 1.276 58 D HN -0.035 nan 8.370 nan 0.000 0.421 59 S N -1.216 114.479 115.700 -0.009 0.000 3.402 59 S HA -0.368 4.102 4.470 -0.000 0.000 0.329 59 S C 0.490 175.048 174.600 -0.070 0.000 1.194 59 S CA 1.383 59.558 58.200 -0.042 0.000 0.951 59 S CB -2.115 61.059 63.200 -0.043 0.000 0.975 59 S HN 1.026 nan 8.310 nan 0.000 0.574 60 R N 0.096 120.558 120.500 -0.063 0.000 2.679 60 R HA 0.652 4.992 4.340 -0.000 0.000 0.269 60 R C -0.057 176.117 176.300 -0.209 0.000 1.076 60 R CA -0.398 55.647 56.100 -0.091 0.000 1.160 60 R CB 0.374 30.646 30.300 -0.045 0.000 1.054 60 R HN 0.390 nan 8.270 nan 0.000 0.507 61 E N 0.602 120.644 120.200 -0.264 0.000 2.244 61 E HA 0.331 4.681 4.350 -0.000 0.000 0.266 61 E C -1.251 174.997 176.600 -0.587 0.000 0.914 61 E CA -0.730 55.385 56.400 -0.474 0.000 0.794 61 E CB 1.213 30.702 29.700 -0.351 0.000 1.210 61 E HN 0.775 nan 8.360 nan 0.000 0.414 62 H N 0.550 119.294 119.070 -0.543 0.000 2.980 62 H HA 0.607 5.163 4.556 -0.000 0.000 0.367 62 H C -1.008 173.880 175.328 -0.733 0.000 1.206 62 H CA -0.910 54.780 56.048 -0.597 0.000 1.126 62 H CB 0.843 30.472 29.762 -0.223 0.000 1.838 62 H HN 0.291 nan 8.280 nan 0.000 0.552 63 F N -0.271 119.831 119.950 0.253 0.000 2.691 63 F HA 0.412 4.939 4.527 -0.000 0.000 0.334 63 F C -0.366 175.492 175.800 0.097 0.000 1.107 63 F CA -1.045 57.052 58.000 0.161 0.000 0.991 63 F CB 1.905 40.985 39.000 0.134 0.000 1.400 63 F HN 0.731 nan 8.300 nan 0.000 0.503 64 E N 0.379 120.734 120.200 0.258 0.000 2.321 64 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 64 E C -2.057 174.561 176.600 0.031 0.000 0.902 64 E CA -1.033 55.408 56.400 0.067 0.000 0.758 64 E CB 2.606 32.314 29.700 0.013 0.000 1.213 64 E HN 0.501 nan 8.360 nan 0.000 0.426 65 L N 2.913 124.107 121.223 -0.048 0.000 2.270 65 L HA 0.337 4.677 4.340 -0.000 0.000 0.286 65 L C -0.540 176.321 176.870 -0.014 0.000 1.059 65 L CA -0.475 54.331 54.840 -0.058 0.000 0.839 65 L CB 0.381 42.412 42.059 -0.048 0.000 1.221 65 L HN 0.480 nan 8.230 nan 0.000 0.431 66 R N 3.498 124.012 120.500 0.023 0.000 2.309 66 R HA 0.212 4.552 4.340 -0.000 0.000 0.331 66 R C -0.508 175.980 176.300 0.313 0.000 1.116 66 R CA -0.008 56.154 56.100 0.104 0.000 0.970 66 R CB -0.252 30.164 30.300 0.194 0.000 1.024 66 R HN 0.528 nan 8.270 nan 0.000 0.472 67 T N 4.341 119.010 114.554 0.192 0.000 2.929 67 T HA 0.214 4.564 4.350 -0.000 0.000 0.331 67 T C -0.074 174.667 174.700 0.068 0.000 1.120 67 T CA -0.569 61.679 62.100 0.248 0.000 0.973 67 T CB 0.215 69.193 68.868 0.184 0.000 1.036 67 T HN 0.435 nan 8.240 nan 0.000 0.502 68 H N 2.171 121.299 119.070 0.096 0.000 2.581 68 H HA 0.518 5.074 4.556 -0.000 0.000 0.369 68 H C 0.551 175.887 175.328 0.013 0.000 1.351 68 H CA -0.044 56.036 56.048 0.054 0.000 1.434 68 H CB 0.605 30.414 29.762 0.078 0.000 1.558 68 H HN 0.372 nan 8.280 nan 0.000 0.608 69 N N 0.642 119.430 118.700 0.148 0.000 2.406 69 N HA 0.308 5.048 4.740 -0.000 0.000 0.283 69 N C -1.212 174.337 175.510 0.065 0.000 1.074 69 N CA -0.685 52.406 53.050 0.068 0.000 0.916 69 N CB 2.397 40.900 38.487 0.028 0.000 1.639 69 N HN 0.449 nan 8.380 nan 0.000 0.485 70 R N 0.997 121.521 120.500 0.041 0.000 2.604 70 R HA 0.518 4.858 4.340 -0.000 0.000 0.281 70 R C -1.299 175.010 176.300 0.015 0.000 1.020 70 R CA -0.871 55.248 56.100 0.031 0.000 0.899 70 R CB 2.477 32.796 30.300 0.032 0.000 1.205 70 R HN 0.349 nan 8.270 nan 0.000 0.450 71 L N 2.740 123.970 121.223 0.013 0.000 2.341 71 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 71 L C -1.393 175.481 176.870 0.005 0.000 1.005 71 L CA -0.630 54.214 54.840 0.007 0.000 0.818 71 L CB 2.237 44.299 42.059 0.005 0.000 1.259 71 L HN 0.381 nan 8.230 nan 0.000 0.418 72 V N 3.695 123.611 119.914 0.003 0.000 2.567 72 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 72 V C -1.316 174.779 176.094 0.001 0.000 1.047 72 V CA -0.704 61.597 62.300 0.002 0.000 0.880 72 V CB 1.878 33.702 31.823 0.002 0.000 1.009 72 V HN 0.704 nan 8.190 nan 0.000 0.429 73 D N 5.250 125.650 120.400 0.001 0.000 2.198 73 D HA 0.557 5.197 4.640 -0.000 0.000 0.245 73 D C -0.164 176.136 176.300 -0.000 0.000 1.079 73 D CA -0.203 53.797 54.000 -0.000 0.000 0.854 73 D CB 1.600 42.400 40.800 0.000 0.000 1.148 73 D HN 0.489 nan 8.370 nan 0.000 0.456 74 I N 1.256 121.826 120.570 -0.001 0.000 2.389 74 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 74 I C 0.668 176.784 176.117 -0.001 0.000 0.999 74 I CA -0.774 60.525 61.300 -0.001 0.000 1.129 74 I CB 0.788 38.788 38.000 -0.001 0.000 1.288 74 I HN 0.409 nan 8.210 nan 0.000 0.444 75 I N 4.244 124.814 120.570 -0.001 0.000 2.951 75 I HA 0.130 4.300 4.170 -0.000 0.000 0.203 75 I C 0.477 176.594 176.117 -0.001 0.000 1.047 75 I CA 0.115 61.414 61.300 -0.001 0.000 1.399 75 I CB -0.729 37.270 38.000 -0.000 0.000 1.246 75 I HN 0.446 nan 8.210 nan 0.000 0.411 76 N N 3.006 121.705 118.700 -0.001 0.000 2.414 76 N HA 0.113 4.853 4.740 -0.000 0.000 0.268 76 N C -2.394 173.116 175.510 -0.001 0.000 1.286 76 N CA -0.935 52.114 53.050 -0.001 0.000 0.896 76 N CB -0.543 37.944 38.487 -0.001 0.000 1.093 76 N HN 0.363 nan 8.380 nan 0.000 0.480 77 P HA -0.035 nan 4.420 nan 0.000 0.259 77 P C -0.882 176.417 177.300 -0.001 0.000 1.211 77 P CA 0.160 63.259 63.100 -0.001 0.000 0.810 77 P CB 0.245 31.945 31.700 -0.001 0.000 0.815 78 N N 4.503 123.202 118.700 -0.001 0.000 2.426 78 N HA 0.139 4.879 4.740 -0.000 0.000 0.275 78 N C 1.430 176.939 175.510 -0.001 0.000 1.019 78 N CA -0.584 52.465 53.050 -0.001 0.000 0.941 78 N CB 1.156 39.643 38.487 -0.001 0.000 1.123 78 N HN 0.175 nan 8.380 nan 0.000 0.486 79 R N 1.685 122.185 120.500 -0.001 0.000 2.193 79 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 79 R C 1.631 177.930 176.300 -0.001 0.000 1.110 79 R CA 1.013 57.112 56.100 -0.001 0.000 0.988 79 R CB -0.182 30.117 30.300 -0.001 0.000 0.871 79 R HN 0.501 nan 8.270 nan 0.000 0.458 80 K N 0.758 121.157 120.400 -0.001 0.000 2.116 80 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 80 K C 1.856 178.455 176.600 -0.002 0.000 1.052 80 K CA 1.782 58.069 56.287 -0.001 0.000 0.952 80 K CB -0.280 32.219 32.500 -0.001 0.000 0.729 80 K HN 0.234 nan 8.250 nan 0.000 0.446 81 T N -0.964 113.589 114.554 -0.002 0.000 2.951 81 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 81 T C 1.795 176.494 174.700 -0.002 0.000 1.073 81 T CA 0.681 62.780 62.100 -0.002 0.000 1.134 81 T CB -0.197 68.670 68.868 -0.002 0.000 0.884 81 T HN 0.011 nan 8.240 nan 0.000 0.479 82 I N 2.120 122.689 120.570 -0.002 0.000 2.202 82 I HA -0.054 4.116 4.170 -0.000 0.000 0.242 82 I C 2.644 178.759 176.117 -0.002 0.000 1.091 82 I CA 1.534 62.833 61.300 -0.002 0.000 1.368 82 I CB -1.152 36.847 38.000 -0.002 0.000 1.058 82 I HN 0.478 nan 8.210 nan 0.000 0.410 83 E N 0.463 120.662 120.200 -0.002 0.000 2.274 83 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 83 E C 2.094 178.692 176.600 -0.002 0.000 0.996 83 E CA 0.671 57.069 56.400 -0.002 0.000 0.840 83 E CB 0.201 29.900 29.700 -0.002 0.000 0.772 83 E HN 0.338 nan 8.360 nan 0.000 0.491 84 Q N 0.385 120.183 119.800 -0.002 0.000 2.123 84 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 84 Q C 1.850 177.848 176.000 -0.003 0.000 0.966 84 Q CA 1.202 57.004 55.803 -0.003 0.000 0.845 84 Q CB 0.089 28.826 28.738 -0.002 0.000 0.907 84 Q HN 0.347 nan 8.270 nan 0.000 0.439 85 L N -0.713 120.508 121.223 -0.003 0.000 2.567 85 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 85 L C 1.511 178.378 176.870 -0.004 0.000 1.119 85 L CA -0.037 54.800 54.840 -0.004 0.000 0.871 85 L CB 0.062 42.118 42.059 -0.004 0.000 1.036 85 L HN 0.269 nan 8.230 nan 0.000 0.459 86 M N -0.906 118.692 119.600 -0.004 0.000 2.509 86 M HA -0.003 4.477 4.480 -0.000 0.000 0.250 86 M C 1.698 177.996 176.300 -0.003 0.000 1.132 86 M CA 1.081 56.379 55.300 -0.004 0.000 1.080 86 M CB -0.112 32.486 32.600 -0.003 0.000 1.408 86 M HN 0.263 nan 8.290 nan 0.000 0.484 87 T N -3.898 110.654 114.554 -0.003 0.000 3.115 87 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 87 T C 0.327 175.025 174.700 -0.003 0.000 0.970 87 T CA -0.275 61.824 62.100 -0.003 0.000 1.010 87 T CB -0.223 68.643 68.868 -0.003 0.000 1.151 87 T HN 0.116 nan 8.240 nan 0.000 0.479 88 L N 4.632 125.853 121.223 -0.004 0.000 2.422 88 L HA 0.431 4.771 4.340 -0.000 0.000 0.256 88 L C -1.137 175.730 176.870 -0.005 0.000 1.202 88 L CA -0.417 54.421 54.840 -0.004 0.000 1.119 88 L CB -0.553 41.504 42.059 -0.003 0.000 1.383 88 L HN 0.406 nan 8.230 nan 0.000 0.411 89 D N 2.529 122.926 120.400 -0.005 0.000 2.671 89 D HA 0.311 4.951 4.640 -0.000 0.000 0.232 89 D C -0.712 175.584 176.300 -0.007 0.000 1.114 89 D CA -0.613 53.383 54.000 -0.006 0.000 0.858 89 D CB 2.346 43.142 40.800 -0.007 0.000 1.544 89 D HN 0.201 nan 8.370 nan 0.000 0.471 90 L N 1.519 122.737 121.223 -0.008 0.000 2.804 90 L HA 0.280 4.620 4.340 -0.000 0.000 0.294 90 L C -2.469 174.394 176.870 -0.011 0.000 1.355 90 L CA -0.790 54.044 54.840 -0.009 0.000 0.749 90 L CB 0.432 42.486 42.059 -0.009 0.000 1.103 90 L HN 0.364 nan 8.230 nan 0.000 0.542 91 P HA 0.558 nan 4.420 nan 0.000 0.302 91 P C -0.121 177.172 177.300 -0.011 0.000 1.307 91 P CA -0.022 63.070 63.100 -0.014 0.000 0.754 91 P CB 2.229 33.920 31.700 -0.016 0.000 1.298 92 T N -3.412 111.134 114.554 -0.012 0.000 3.624 92 T HA 0.143 4.493 4.350 -0.000 0.000 0.176 92 T C 0.876 175.574 174.700 -0.004 0.000 0.724 92 T CA 0.650 62.747 62.100 -0.005 0.000 0.929 92 T CB -1.078 67.789 68.868 -0.001 0.000 0.915 92 T HN 0.458 nan 8.240 nan 0.000 0.296 93 G N 1.645 110.445 108.800 0.000 0.000 3.949 93 G HA2 0.519 4.479 3.960 -0.000 0.000 0.295 93 G HA3 0.519 4.479 3.960 -0.000 0.000 0.295 93 G C -0.422 174.451 174.900 -0.046 0.000 1.286 93 G CA 0.071 45.173 45.100 0.003 0.000 1.171 93 G HN 0.554 nan 8.290 nan 0.000 0.586 94 V N 0.792 120.675 119.914 -0.052 0.000 2.327 94 V HA 0.196 4.316 4.120 -0.000 0.000 0.272 94 V C -0.413 175.641 176.094 -0.067 0.000 1.019 94 V CA -1.005 61.254 62.300 -0.070 0.000 0.814 94 V CB 1.221 33.016 31.823 -0.045 0.000 1.040 94 V HN 0.391 nan 8.190 nan 0.000 0.440 95 E N 5.699 125.843 120.200 -0.093 0.000 2.159 95 E HA 0.222 4.572 4.350 -0.000 0.000 0.272 95 E C -0.160 176.406 176.600 -0.057 0.000 1.138 95 E CA -0.247 56.110 56.400 -0.071 0.000 0.915 95 E CB 0.370 30.019 29.700 -0.085 0.000 1.028 95 E HN 0.611 nan 8.360 nan 0.000 0.423 96 I N 1.444 121.991 120.570 -0.038 0.000 2.498 96 I HA 0.613 4.783 4.170 -0.000 0.000 0.301 96 I C -0.736 175.368 176.117 -0.022 0.000 0.984 96 I CA -0.639 60.644 61.300 -0.029 0.000 1.204 96 I CB 1.624 39.611 38.000 -0.022 0.000 1.362 96 I HN 0.363 nan 8.210 nan 0.000 0.471 97 E N 6.834 127.023 120.200 -0.019 0.000 2.274 97 E HA 0.564 4.914 4.350 -0.000 0.000 0.269 97 E C -1.107 175.487 176.600 -0.010 0.000 0.891 97 E CA -0.373 56.019 56.400 -0.014 0.000 0.784 97 E CB 2.831 32.522 29.700 -0.015 0.000 1.225 97 E HN 0.662 nan 8.360 nan 0.000 0.412 98 I N 2.544 123.109 120.570 -0.008 0.000 2.466 98 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 98 I C -0.089 176.025 176.117 -0.005 0.000 1.026 98 I CA -0.825 60.471 61.300 -0.006 0.000 1.078 98 I CB 1.349 39.345 38.000 -0.006 0.000 1.249 98 I HN -0.012 nan 8.210 nan 0.000 0.429 99 K N 3.066 123.463 120.400 -0.004 0.000 2.444 99 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 99 K C -0.170 176.428 176.600 -0.003 0.000 0.993 99 K CA -0.634 55.651 56.287 -0.003 0.000 0.847 99 K CB 2.216 34.714 32.500 -0.003 0.000 1.340 99 K HN 0.746 nan 8.250 nan 0.000 0.446 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658