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 3kcr_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N -0.795 119.607 120.400 0.003 0.000 2.552 2 K HA 0.418 4.738 4.320 0.000 0.000 0.196 2 K C -0.498 176.104 176.600 0.003 0.000 1.785 2 K CA 0.611 56.899 56.287 0.003 0.000 1.076 2 K CB 1.797 34.299 32.500 0.002 0.000 1.559 2 K HN 0.306 nan 8.250 nan 0.000 0.591 3 A N 2.169 124.991 122.820 0.004 0.000 3.232 3 A HA 0.380 4.700 4.320 0.000 0.000 0.312 3 A C -0.560 177.026 177.584 0.004 0.000 1.185 3 A CA -0.204 51.836 52.037 0.004 0.000 1.011 3 A CB 0.068 19.070 19.000 0.004 0.000 1.096 3 A HN -0.119 nan 8.150 nan 0.000 0.543 4 K N 0.506 120.908 120.400 0.004 0.000 2.469 4 K HA 0.531 4.851 4.320 0.000 0.000 0.268 4 K C 0.093 176.696 176.600 0.004 0.000 1.027 4 K CA -0.528 55.762 56.287 0.005 0.000 0.893 4 K CB 1.140 33.643 32.500 0.005 0.000 1.460 4 K HN 0.629 nan 8.250 nan 0.000 0.449 5 E N -0.323 119.879 120.200 0.004 0.000 3.931 5 E HA -0.289 4.061 4.350 0.000 0.000 0.221 5 E C 0.158 176.760 176.600 0.004 0.000 1.488 5 E CA 1.194 57.597 56.400 0.004 0.000 2.372 5 E CB -0.739 28.963 29.700 0.004 0.000 2.116 5 E HN 0.507 nan 8.360 nan 0.000 0.464 6 L N -0.284 120.941 121.223 0.003 0.000 3.888 6 L HA 0.240 4.580 4.340 0.000 0.000 0.369 6 L C -0.503 176.368 176.870 0.002 0.000 1.200 6 L CA -0.711 54.131 54.840 0.003 0.000 1.268 6 L CB 0.546 42.607 42.059 0.003 0.000 1.573 6 L HN 0.428 nan 8.230 nan 0.000 0.632 7 R N 1.453 121.954 120.500 0.003 0.000 1.375 7 R HA -0.107 4.233 4.340 0.000 0.000 0.445 7 R C -0.483 175.818 176.300 0.002 0.000 1.333 7 R CA 0.527 56.628 56.100 0.002 0.000 1.298 7 R CB -0.657 29.644 30.300 0.002 0.000 3.461 7 R HN 0.325 nan 8.270 nan 0.000 0.516 8 E N 1.363 121.565 120.200 0.002 0.000 2.308 8 E HA 0.307 4.657 4.350 0.000 0.000 0.275 8 E C -0.764 175.837 176.600 0.002 0.000 0.890 8 E CA -0.890 55.512 56.400 0.002 0.000 0.754 8 E CB 1.347 31.049 29.700 0.002 0.000 1.207 8 E HN 0.253 nan 8.360 nan 0.000 0.426 9 K N 0.871 121.272 120.400 0.002 0.000 2.107 9 K HA 0.220 4.540 4.320 0.000 0.000 0.251 9 K C 0.525 177.126 176.600 0.001 0.000 1.012 9 K CA -0.273 56.015 56.287 0.001 0.000 0.920 9 K CB 1.110 33.610 32.500 0.001 0.000 1.033 9 K HN 0.549 nan 8.250 nan 0.000 0.478 10 S N -1.329 114.372 115.700 0.001 0.000 2.618 10 S HA 0.070 4.540 4.470 0.000 0.000 0.242 10 S C 0.965 175.565 174.600 0.001 0.000 0.972 10 S CA -0.408 57.793 58.200 0.001 0.000 1.004 10 S CB -0.746 62.455 63.200 0.001 0.000 0.778 10 S HN 0.370 nan 8.310 nan 0.000 0.459 11 V N -1.571 118.343 119.914 0.001 0.000 3.380 11 V HA 0.450 4.570 4.120 0.000 0.000 0.307 11 V C 0.766 176.860 176.094 0.000 0.000 1.434 11 V CA 0.249 62.550 62.300 0.000 0.000 1.075 11 V CB -0.999 30.824 31.823 0.000 0.000 0.954 11 V HN 0.643 nan 8.190 nan 0.000 0.444 12 E N -1.112 119.089 120.200 0.001 0.000 2.629 12 E HA 0.131 4.481 4.350 0.000 0.000 0.203 12 E C 1.248 177.849 176.600 0.002 0.000 0.939 12 E CA 0.135 56.536 56.400 0.001 0.000 1.439 12 E CB -0.320 29.381 29.700 0.001 0.000 1.490 12 E HN 0.387 nan 8.360 nan 0.000 0.804 13 E N 1.844 122.045 120.200 0.002 0.000 2.160 13 E HA -0.142 4.208 4.350 0.000 0.000 0.195 13 E C 1.852 178.454 176.600 0.003 0.000 0.991 13 E CA 1.452 57.854 56.400 0.003 0.000 0.810 13 E CB -0.155 29.547 29.700 0.003 0.000 0.742 13 E HN 0.321 nan 8.360 nan 0.000 0.466 14 L N 1.132 122.356 121.223 0.002 0.000 2.021 14 L HA -0.274 4.066 4.340 0.000 0.000 0.215 14 L C 1.874 178.745 176.870 0.002 0.000 1.074 14 L CA 1.199 56.040 54.840 0.002 0.000 0.760 14 L CB -0.716 41.343 42.059 0.000 0.000 0.889 14 L HN 0.187 nan 8.230 nan 0.000 0.433 15 N N -0.999 117.702 118.700 0.002 0.000 2.457 15 N HA -0.078 4.662 4.740 0.000 0.000 0.180 15 N C 1.712 177.224 175.510 0.003 0.000 1.050 15 N CA 1.251 54.302 53.050 0.001 0.000 0.906 15 N CB -0.324 38.163 38.487 0.001 0.000 0.968 15 N HN 0.350 nan 8.380 nan 0.000 0.445 16 T N 0.564 115.121 114.554 0.004 0.000 3.043 16 T HA 0.054 4.404 4.350 0.000 0.000 0.263 16 T C 1.311 176.016 174.700 0.009 0.000 1.094 16 T CA 0.617 62.721 62.100 0.006 0.000 1.127 16 T CB 0.091 68.962 68.868 0.005 0.000 0.905 16 T HN 0.305 nan 8.240 nan 0.000 0.490 17 E N 0.726 120.931 120.200 0.009 0.000 2.489 17 E HA 0.189 4.539 4.350 0.000 0.000 0.193 17 E C 0.597 177.207 176.600 0.018 0.000 1.057 17 E CA 0.221 56.629 56.400 0.013 0.000 0.866 17 E CB 0.054 29.760 29.700 0.011 0.000 0.916 17 E HN 0.425 nan 8.360 nan 0.000 0.500 18 L N 0.421 121.653 121.223 0.014 0.000 3.110 18 L HA 0.328 4.669 4.340 0.000 0.000 0.266 18 L C 0.571 177.453 176.870 0.019 0.000 1.257 18 L CA 0.124 54.972 54.840 0.013 0.000 1.038 18 L CB 0.413 42.474 42.059 0.002 0.000 1.395 18 L HN 0.112 nan 8.230 nan 0.000 0.566 19 L N -1.412 119.828 121.223 0.027 0.000 4.478 19 L HA 0.232 4.572 4.340 0.000 0.000 0.444 19 L C 0.613 177.501 176.870 0.030 0.000 1.013 19 L CA 0.104 54.960 54.840 0.027 0.000 1.688 19 L CB 0.525 42.593 42.059 0.015 0.000 1.834 19 L HN 0.175 nan 8.230 nan 0.000 0.629 20 N N -0.235 118.483 118.700 0.030 0.000 2.286 20 N HA 0.243 4.983 4.740 0.000 0.000 0.245 20 N C 0.237 175.763 175.510 0.027 0.000 1.363 20 N CA 0.297 53.361 53.050 0.022 0.000 0.822 20 N CB 2.249 40.742 38.487 0.010 0.000 1.345 20 N HN 0.095 nan 8.380 nan 0.000 0.494 21 L N -0.300 120.949 121.223 0.044 0.000 3.503 21 L HA 0.444 4.784 4.340 0.000 0.000 0.327 21 L C -1.367 175.555 176.870 0.087 0.000 1.108 21 L CA 0.317 55.186 54.840 0.047 0.000 1.214 21 L CB 0.834 42.914 42.059 0.035 0.000 1.806 21 L HN -0.016 nan 8.230 nan 0.000 0.610 22 L N 0.482 121.770 121.223 0.108 0.000 2.482 22 L HA 0.637 4.977 4.340 0.000 0.000 0.263 22 L C -0.941 176.027 176.870 0.165 0.000 0.957 22 L CA -0.202 54.733 54.840 0.158 0.000 0.836 22 L CB 1.566 43.668 42.059 0.073 0.000 1.324 22 L HN 0.131 nan 8.230 nan 0.000 0.406 23 R N 2.989 123.669 120.500 0.300 0.000 3.267 23 R HA -0.215 4.125 4.340 0.000 0.000 0.254 23 R C 0.199 176.636 176.300 0.228 0.000 0.993 23 R CA 1.125 57.375 56.100 0.250 0.000 0.670 23 R CB -2.109 28.201 30.300 0.017 0.000 1.125 23 R HN 0.896 nan 8.270 nan 0.000 0.434 24 E N -0.323 120.039 120.200 0.270 0.000 2.629 24 E HA 0.014 4.364 4.350 0.000 0.000 0.203 24 E C 0.776 177.398 176.600 0.038 0.000 0.939 24 E CA 0.787 57.255 56.400 0.113 0.000 1.439 24 E CB 0.292 30.031 29.700 0.066 0.000 1.490 24 E HN 0.531 nan 8.360 nan 0.000 0.804 25 Q N -0.362 119.419 119.800 -0.031 0.000 2.188 25 Q HA 0.252 4.592 4.340 0.000 0.000 0.212 25 Q C -0.143 175.439 176.000 -0.697 0.000 0.846 25 Q CA -0.122 55.477 55.803 -0.339 0.000 0.989 25 Q CB 0.127 28.600 28.738 -0.442 0.000 1.114 25 Q HN 0.154 nan 8.270 nan 0.000 0.488 26 F N 1.179 121.125 119.950 -0.006 0.000 2.746 26 F HA 0.295 4.822 4.527 0.000 0.000 0.320 26 F C 0.989 176.785 175.800 -0.006 0.000 1.097 26 F CA -0.222 57.775 58.000 -0.005 0.000 1.195 26 F CB 0.749 39.747 39.000 -0.005 0.000 1.056 26 F HN 0.253 nan 8.300 nan 0.000 0.562 27 N N -1.125 117.626 118.700 0.085 0.000 1.893 27 N HA 0.082 4.822 4.740 0.000 0.000 0.232 27 N C 0.603 176.121 175.510 0.013 0.000 1.392 27 N CA 0.242 53.326 53.050 0.057 0.000 0.801 27 N CB 0.441 38.971 38.487 0.073 0.000 1.084 27 N HN 0.258 nan 8.380 nan 0.000 0.479 28 L N 0.562 121.779 121.223 -0.011 0.000 3.227 28 L HA 0.411 4.751 4.340 0.000 0.000 0.287 28 L C 0.528 177.370 176.870 -0.046 0.000 1.161 28 L CA 0.643 55.469 54.840 -0.024 0.000 1.048 28 L CB 0.398 42.446 42.059 -0.018 0.000 1.541 28 L HN -0.016 nan 8.230 nan 0.000 0.590 29 R N -1.142 119.312 120.500 -0.077 0.000 2.565 29 R HA 0.319 4.659 4.340 0.000 0.000 0.347 29 R C 1.232 177.440 176.300 -0.154 0.000 1.010 29 R CA 0.166 56.205 56.100 -0.102 0.000 1.126 29 R CB 0.354 30.593 30.300 -0.101 0.000 1.331 29 R HN 0.253 nan 8.270 nan 0.000 0.552 30 M N -0.049 119.463 119.600 -0.146 0.000 2.615 30 M HA 0.086 4.566 4.480 0.000 0.000 0.262 30 M C 0.819 177.079 176.300 -0.067 0.000 1.198 30 M CA 1.106 56.328 55.300 -0.131 0.000 1.165 30 M CB 0.796 33.331 32.600 -0.107 0.000 1.310 30 M HN -0.044 nan 8.290 nan 0.000 0.494 31 Q N -0.238 119.533 119.800 -0.048 0.000 2.319 31 Q HA 0.268 4.608 4.340 0.000 0.000 0.209 31 Q C 1.758 177.740 176.000 -0.029 0.000 0.884 31 Q CA 0.779 56.566 55.803 -0.028 0.000 0.938 31 Q CB 0.244 28.974 28.738 -0.014 0.000 1.098 31 Q HN 0.592 nan 8.270 nan 0.000 0.517 32 A N 1.251 124.047 122.820 -0.040 0.000 1.902 32 A HA -0.034 4.286 4.320 0.000 0.000 0.217 32 A C 2.065 179.627 177.584 -0.037 0.000 1.181 32 A CA 1.621 53.636 52.037 -0.037 0.000 0.623 32 A CB -0.389 18.585 19.000 -0.043 0.000 0.818 32 A HN 0.288 nan 8.150 nan 0.000 0.443 33 A N -1.561 121.230 122.820 -0.049 0.000 2.255 33 A HA 0.306 4.626 4.320 0.000 0.000 0.206 33 A C 1.515 179.080 177.584 -0.032 0.000 1.193 33 A CA 1.306 53.316 52.037 -0.046 0.000 0.794 33 A CB -0.389 18.573 19.000 -0.064 0.000 0.794 33 A HN 0.487 nan 8.150 nan 0.000 0.481 34 S N -1.933 113.752 115.700 -0.025 0.000 3.067 34 S HA 0.434 4.904 4.470 0.000 0.000 0.253 34 S C 1.021 175.614 174.600 -0.012 0.000 0.942 34 S CA 0.879 59.069 58.200 -0.016 0.000 1.197 34 S CB -0.796 62.396 63.200 -0.012 0.000 1.143 34 S HN 1.701 nan 8.310 nan 0.000 0.638 35 G N 2.109 110.900 108.800 -0.014 0.000 2.578 35 G HA2 -0.332 3.628 3.960 0.000 0.000 0.313 35 G HA3 -0.332 3.628 3.960 0.000 0.000 0.313 35 G C -0.282 174.615 174.900 -0.005 0.000 1.324 35 G CA 0.597 45.691 45.100 -0.009 0.000 0.955 35 G HN 0.935 nan 8.290 nan 0.000 0.541 36 Q N -2.108 117.691 119.800 -0.001 0.000 2.456 36 Q HA -0.137 4.203 4.340 0.000 0.000 0.325 36 Q C -0.510 175.494 176.000 0.007 0.000 1.453 36 Q CA 0.782 56.587 55.803 0.003 0.000 0.848 36 Q CB -1.664 27.076 28.738 0.003 0.000 1.123 36 Q HN 0.632 nan 8.270 nan 0.000 0.374 37 L N 1.462 122.691 121.223 0.010 0.000 2.345 37 L HA 0.247 4.587 4.340 0.000 0.000 0.274 37 L C 0.941 177.830 176.870 0.032 0.000 0.999 37 L CA -0.176 54.675 54.840 0.018 0.000 0.849 37 L CB 1.146 43.212 42.059 0.012 0.000 1.220 37 L HN 0.301 nan 8.230 nan 0.000 0.422 38 Q N 2.266 122.092 119.800 0.043 0.000 2.206 38 Q HA 0.285 4.625 4.340 0.000 0.000 0.265 38 Q C -0.481 175.578 176.000 0.099 0.000 0.866 38 Q CA -0.328 55.506 55.803 0.052 0.000 1.073 38 Q CB 0.638 29.397 28.738 0.034 0.000 1.165 38 Q HN 0.659 nan 8.270 nan 0.000 0.465 39 Q N 0.037 119.923 119.800 0.142 0.000 3.576 39 Q HA 0.227 4.567 4.340 0.000 0.000 0.249 39 Q C -0.332 175.773 176.000 0.175 0.000 0.771 39 Q CA -0.072 55.895 55.803 0.272 0.000 0.897 39 Q CB 1.290 30.103 28.738 0.124 0.000 1.551 39 Q HN 0.220 nan 8.270 nan 0.000 0.388 40 S N 0.200 116.055 115.700 0.259 0.000 2.387 40 S HA -0.138 4.332 4.470 0.000 0.000 0.226 40 S C 1.684 176.339 174.600 0.091 0.000 1.026 40 S CA 1.207 59.477 58.200 0.117 0.000 0.972 40 S CB -0.169 63.088 63.200 0.095 0.000 0.814 40 S HN 0.680 nan 8.310 nan 0.000 0.477 41 H N 1.993 121.062 119.070 -0.002 0.000 2.489 41 H HA 0.073 4.629 4.556 -0.000 0.000 0.293 41 H C 1.722 177.049 175.328 -0.001 0.000 1.066 41 H CA 0.862 56.909 56.048 -0.002 0.000 1.305 41 H CB -0.929 28.832 29.762 -0.001 0.000 1.386 41 H HN 0.364 nan 8.280 nan 0.000 0.551 42 L N -0.046 120.840 121.223 -0.561 0.000 2.141 42 L HA -0.113 4.227 4.340 0.000 0.000 0.209 42 L C 2.372 179.146 176.870 -0.160 0.000 1.094 42 L CA 0.513 55.124 54.840 -0.381 0.000 0.763 42 L CB -0.403 41.449 42.059 -0.346 0.000 0.908 42 L HN 0.148 nan 8.230 nan 0.000 0.437 43 L N -0.110 121.047 121.223 -0.110 0.000 2.156 43 L HA -0.133 4.207 4.340 0.000 0.000 0.208 43 L C 2.355 179.202 176.870 -0.037 0.000 1.095 43 L CA 1.551 56.355 54.840 -0.059 0.000 0.770 43 L CB -0.534 41.501 42.059 -0.041 0.000 0.914 43 L HN 0.117 nan 8.230 nan 0.000 0.439 44 K N -0.828 119.555 120.400 -0.027 0.000 2.439 44 K HA -0.047 4.273 4.320 0.000 0.000 0.197 44 K C 1.262 177.857 176.600 -0.009 0.000 1.041 44 K CA 0.475 56.758 56.287 -0.008 0.000 0.970 44 K CB 0.052 32.559 32.500 0.012 0.000 0.773 44 K HN 0.177 nan 8.250 nan 0.000 0.479 45 Q N 0.170 119.958 119.800 -0.021 0.000 2.172 45 Q HA 0.116 4.456 4.340 0.000 0.000 0.217 45 Q C 1.306 177.294 176.000 -0.020 0.000 0.832 45 Q CA 0.177 55.970 55.803 -0.016 0.000 1.010 45 Q CB 1.142 29.870 28.738 -0.017 0.000 1.133 45 Q HN 0.068 nan 8.270 nan 0.000 0.489 46 V N -0.385 119.515 119.914 -0.022 0.000 2.500 46 V HA -0.077 4.043 4.120 0.000 0.000 0.243 46 V C 2.240 178.330 176.094 -0.008 0.000 1.039 46 V CA 1.133 63.424 62.300 -0.015 0.000 1.053 46 V CB -0.133 31.679 31.823 -0.019 0.000 0.695 46 V HN 0.251 nan 8.190 nan 0.000 0.463 47 R N 0.501 120.995 120.500 -0.009 0.000 2.088 47 R HA -0.055 4.285 4.340 0.000 0.000 0.232 47 R C 1.668 177.967 176.300 -0.002 0.000 1.136 47 R CA 1.358 57.455 56.100 -0.005 0.000 0.926 47 R CB -0.244 30.053 30.300 -0.005 0.000 0.837 47 R HN 0.358 nan 8.270 nan 0.000 0.429 48 R N 0.446 120.946 120.500 -0.001 0.000 4.464 48 R HA -0.015 4.325 4.340 0.000 0.000 0.229 48 R C -0.169 176.132 176.300 0.002 0.000 1.916 48 R CA 0.237 56.338 56.100 0.001 0.000 1.601 48 R CB 0.098 30.400 30.300 0.003 0.000 1.315 48 R HN 0.340 nan 8.270 nan 0.000 0.725 49 D N -1.694 118.707 120.400 0.001 0.000 1.924 49 D HA -0.104 4.536 4.640 0.000 0.000 0.371 49 D C 1.121 177.422 176.300 0.002 0.000 1.086 49 D CA 0.117 54.117 54.000 0.001 0.000 0.982 49 D CB 0.358 41.157 40.800 -0.001 0.000 1.872 49 D HN 0.010 nan 8.370 nan 0.000 0.543 50 V N -0.917 118.998 119.914 0.003 0.000 3.621 50 V HA 0.659 4.779 4.120 0.000 0.000 0.285 50 V C 1.763 177.860 176.094 0.004 0.000 1.346 50 V CA 0.712 63.014 62.300 0.005 0.000 1.104 50 V CB 0.087 31.914 31.823 0.007 0.000 0.913 50 V HN 0.241 nan 8.190 nan 0.000 0.432 51 A N 1.189 124.011 122.820 0.003 0.000 2.123 51 A HA 0.158 4.478 4.320 0.000 0.000 0.214 51 A C 2.310 179.896 177.584 0.003 0.000 1.152 51 A CA 0.802 52.841 52.037 0.003 0.000 0.728 51 A CB -0.244 18.758 19.000 0.003 0.000 0.814 51 A HN 0.558 nan 8.150 nan 0.000 0.464 52 R N -0.813 119.689 120.500 0.003 0.000 2.210 52 R HA 0.095 4.435 4.340 0.000 0.000 0.203 52 R C 1.678 177.980 176.300 0.003 0.000 1.010 52 R CA 0.779 56.881 56.100 0.003 0.000 1.008 52 R CB -0.328 29.974 30.300 0.003 0.000 0.923 52 R HN 0.301 nan 8.270 nan 0.000 0.469 53 V N 2.013 121.930 119.914 0.004 0.000 2.287 53 V HA -0.273 3.847 4.120 0.000 0.000 0.248 53 V C 1.879 177.975 176.094 0.004 0.000 1.053 53 V CA 1.892 64.194 62.300 0.004 0.000 1.027 53 V CB -0.252 31.574 31.823 0.005 0.000 0.646 53 V HN 0.309 nan 8.190 nan 0.000 0.447 54 K N -0.987 119.415 120.400 0.004 0.000 2.361 54 K HA 0.054 4.374 4.320 0.000 0.000 0.194 54 K C 1.965 178.567 176.600 0.003 0.000 1.032 54 K CA 0.730 57.019 56.287 0.004 0.000 1.048 54 K CB 0.069 32.571 32.500 0.004 0.000 0.842 54 K HN 0.469 nan 8.250 nan 0.000 0.526 55 T N 1.694 116.250 114.554 0.003 0.000 2.821 55 T HA -0.026 4.324 4.350 0.000 0.000 0.267 55 T C 1.517 176.219 174.700 0.003 0.000 1.046 55 T CA 0.871 62.972 62.100 0.003 0.000 1.139 55 T CB 0.029 68.899 68.868 0.003 0.000 0.871 55 T HN 0.131 nan 8.240 nan 0.000 0.454 56 L N 0.469 121.694 121.223 0.003 0.000 2.611 56 L HA 0.284 4.624 4.340 0.000 0.000 0.229 56 L C 1.692 178.564 176.870 0.002 0.000 1.137 56 L CA -0.072 54.770 54.840 0.003 0.000 0.901 56 L CB -0.064 41.997 42.059 0.003 0.000 1.098 56 L HN 0.164 nan 8.230 nan 0.000 0.456 57 L N -0.248 120.976 121.223 0.003 0.000 2.189 57 L HA 0.101 4.441 4.340 0.000 0.000 0.199 57 L C 1.700 178.571 176.870 0.002 0.000 1.074 57 L CA 1.808 56.650 54.840 0.002 0.000 0.783 57 L CB -0.206 41.854 42.059 0.003 0.000 0.955 57 L HN 0.136 nan 8.230 nan 0.000 0.460 58 N N -1.057 117.644 118.700 0.002 0.000 2.395 58 N HA -0.077 4.663 4.740 0.000 0.000 0.175 58 N C 1.544 177.055 175.510 0.002 0.000 1.029 58 N CA 0.727 53.778 53.050 0.002 0.000 0.897 58 N CB 0.212 38.701 38.487 0.002 0.000 0.991 58 N HN 0.387 nan 8.380 nan 0.000 0.441 59 E N 0.734 120.935 120.200 0.002 0.000 2.033 59 E HA -0.029 4.321 4.350 0.000 0.000 0.189 59 E C 0.753 177.354 176.600 0.002 0.000 0.979 59 E CA 0.935 57.336 56.400 0.002 0.000 0.802 59 E CB 0.340 30.041 29.700 0.002 0.000 0.763 59 E HN 0.051 nan 8.360 nan 0.000 0.449 60 K N -0.565 119.836 120.400 0.002 0.000 2.358 60 K HA 0.276 4.596 4.320 0.000 0.000 0.197 60 K C 0.159 176.760 176.600 0.002 0.000 1.025 60 K CA 0.499 56.787 56.287 0.002 0.000 1.104 60 K CB 1.229 33.730 32.500 0.002 0.000 0.855 60 K HN 0.199 nan 8.250 nan 0.000 0.531 61 A N 0.849 123.670 122.820 0.002 0.000 2.914 61 A HA -0.080 4.240 4.320 0.000 0.000 0.280 61 A C 1.032 178.617 177.584 0.002 0.000 1.447 61 A CA 1.250 53.288 52.037 0.002 0.000 0.759 61 A CB -2.345 16.656 19.000 0.001 0.000 1.034 61 A HN 0.703 nan 8.150 nan 0.000 0.529 62 G N -3.335 105.466 108.800 0.002 0.000 2.179 62 G HA2 0.203 4.163 3.960 0.000 0.000 0.260 62 G HA3 0.203 4.163 3.960 0.000 0.000 0.260 62 G C 0.909 175.810 174.900 0.002 0.000 0.977 62 G CA 1.281 46.382 45.100 0.002 0.000 0.641 62 G HN 2.554 nan 8.290 nan 0.000 0.533 63 A N 0.000 122.821 122.820 0.002 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.038 52.037 0.002 0.000 0.836 63 A CB 0.000 19.001 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486