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 1du3_1_C DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKXXXXXXXX XXXXXDCTPW DATA SEQUENCE SDI 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.548 174.600 -0.086 0.000 1.055 21 S CA 0.000 58.119 58.200 -0.136 0.000 1.107 21 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 22 S N 3.268 118.925 115.700 -0.072 0.000 2.677 22 S HA 0.571 5.039 4.470 -0.003 0.000 0.283 22 S C -3.015 171.590 174.600 0.009 0.000 1.159 22 S CA -1.019 57.166 58.200 -0.024 0.000 1.001 22 S CB 1.639 64.834 63.200 -0.009 0.000 1.032 22 S HN 0.012 nan 8.310 nan 0.000 0.487 23 P HA 0.180 nan 4.420 nan 0.000 0.279 23 P C -0.567 176.811 177.300 0.131 0.000 1.318 23 P CA -0.252 62.903 63.100 0.091 0.000 0.819 23 P CB 0.473 32.213 31.700 0.067 0.000 0.927 24 S N 4.220 120.058 115.700 0.230 0.000 2.962 24 S HA 0.035 4.503 4.470 -0.003 0.000 0.320 24 S C 0.075 174.737 174.600 0.103 0.000 1.186 24 S CA -0.213 58.080 58.200 0.155 0.000 1.180 24 S CB -1.304 61.987 63.200 0.151 0.000 1.491 24 S HN 0.479 nan 8.310 nan 0.000 0.556 25 E N 2.624 122.863 120.200 0.064 0.000 2.266 25 E HA -0.182 4.166 4.350 -0.003 0.000 0.209 25 E C 0.973 177.618 176.600 0.075 0.000 1.286 25 E CA 0.241 56.667 56.400 0.043 0.000 0.677 25 E CB -1.991 27.711 29.700 0.002 0.000 1.173 25 E HN 1.079 nan 8.360 nan 0.000 0.384 26 G N -0.284 108.563 108.800 0.079 0.000 2.530 26 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.247 26 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.247 26 G C 0.586 175.563 174.900 0.129 0.000 1.067 26 G CA 0.960 46.111 45.100 0.085 0.000 0.650 26 G HN 0.357 nan 8.290 nan 0.000 0.531 27 L N -0.008 121.336 121.223 0.202 0.000 2.468 27 L HA 0.591 4.929 4.340 -0.003 0.000 0.254 27 L C 0.714 177.779 176.870 0.325 0.000 1.171 27 L CA -0.668 54.357 54.840 0.309 0.000 0.809 27 L CB 0.929 43.282 42.059 0.491 0.000 1.155 27 L HN 0.305 nan 8.230 nan 0.000 0.473 28 c N -0.001 118.694 118.600 0.158 0.000 2.802 28 c HA 0.517 5.085 4.570 -0.003 0.000 0.307 28 c C -2.271 171.318 174.090 -0.835 0.000 1.222 28 c CA -1.198 55.035 56.329 -0.159 0.000 1.580 28 c CB 2.146 44.599 42.510 -0.096 0.000 2.119 28 c HN 0.520 nan 8.230 nan 0.000 0.479 29 P HA 0.194 nan 4.420 nan 0.000 0.270 29 P C -2.773 174.104 177.300 -0.704 0.000 1.223 29 P CA -1.199 60.894 63.100 -1.679 0.000 0.785 29 P CB -0.561 30.665 31.700 -0.789 0.000 0.923 30 P HA 0.109 nan 4.420 nan 0.000 0.261 30 P C 0.857 177.995 177.300 -0.271 0.000 1.203 30 P CA 1.208 64.128 63.100 -0.301 0.000 0.767 30 P CB -0.455 31.125 31.700 -0.200 0.000 0.785 31 G N 1.614 110.220 108.800 -0.325 0.000 2.183 31 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.168 31 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.168 31 G C -0.015 174.320 174.900 -0.942 0.000 1.008 31 G CA -0.520 44.244 45.100 -0.561 0.000 0.677 31 G HN 0.641 nan 8.290 nan 0.000 0.498 32 H N -0.278 118.718 119.070 -0.122 0.000 2.959 32 H HA 0.711 5.265 4.556 -0.003 0.000 0.296 32 H C -0.374 174.934 175.328 -0.034 0.000 1.421 32 H CA 0.030 56.003 56.048 -0.125 0.000 1.206 32 H CB 1.681 31.323 29.762 -0.200 0.000 1.891 32 H HN 0.581 nan 8.280 nan 0.000 0.573 33 H N -0.744 118.349 119.070 0.037 0.000 3.046 33 H HA 0.339 4.894 4.556 -0.002 0.000 0.361 33 H C -1.217 174.094 175.328 -0.028 0.000 1.235 33 H CA -0.710 55.331 56.048 -0.012 0.000 1.146 33 H CB 1.894 31.636 29.762 -0.033 0.000 1.859 33 H HN 0.375 nan 8.280 nan 0.000 0.548 34 I N 1.367 122.031 120.570 0.156 0.000 3.327 34 I HA 0.063 4.231 4.170 -0.003 0.000 0.280 34 I C 0.326 176.500 176.117 0.096 0.000 1.207 34 I CA 0.518 61.860 61.300 0.069 0.000 1.280 34 I CB 0.965 38.999 38.000 0.057 0.000 1.417 34 I HN 0.651 nan 8.210 nan 0.000 0.639 35 S N 1.799 117.505 115.700 0.011 0.000 2.638 35 S HA 0.222 4.690 4.470 -0.003 0.000 0.298 35 S C 0.681 175.269 174.600 -0.021 0.000 1.111 35 S CA -0.503 57.692 58.200 -0.008 0.000 1.027 35 S CB 1.630 64.808 63.200 -0.037 0.000 1.064 35 S HN 0.588 nan 8.310 nan 0.000 0.525 36 E N 2.364 122.539 120.200 -0.042 0.000 2.049 36 E HA -0.236 4.112 4.350 -0.003 0.000 0.198 36 E C 1.486 178.073 176.600 -0.021 0.000 1.007 36 E CA 2.290 58.664 56.400 -0.043 0.000 0.809 36 E CB -0.224 29.449 29.700 -0.045 0.000 0.749 36 E HN 0.731 nan 8.360 nan 0.000 0.450 37 D N -0.786 119.604 120.400 -0.018 0.000 2.263 37 D HA -0.068 4.570 4.640 -0.003 0.000 0.208 37 D C 1.013 177.309 176.300 -0.008 0.000 0.971 37 D CA 1.214 55.208 54.000 -0.011 0.000 0.867 37 D CB -0.641 40.152 40.800 -0.012 0.000 0.929 37 D HN 0.365 nan 8.370 nan 0.000 0.492 38 G N 0.689 109.484 108.800 -0.009 0.000 2.341 38 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.278 38 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.278 38 G C 0.590 175.488 174.900 -0.004 0.000 1.111 38 G CA 0.332 45.431 45.100 -0.002 0.000 0.982 38 G HN 0.480 nan 8.290 nan 0.000 0.502 39 R N -0.939 119.552 120.500 -0.014 0.000 2.437 39 R HA 0.151 4.489 4.340 -0.003 0.000 0.184 39 R C 0.016 176.298 176.300 -0.029 0.000 0.850 39 R CA 0.496 56.586 56.100 -0.016 0.000 1.073 39 R CB 0.486 30.775 30.300 -0.017 0.000 1.336 39 R HN 0.468 nan 8.270 nan 0.000 0.640 40 D N -0.495 119.877 120.400 -0.048 0.000 2.299 40 D HA 0.252 4.891 4.640 -0.003 0.000 0.243 40 D C -0.764 175.470 176.300 -0.111 0.000 0.982 40 D CA -0.439 53.517 54.000 -0.074 0.000 0.924 40 D CB 2.344 43.097 40.800 -0.077 0.000 1.238 40 D HN 0.112 nan 8.370 nan 0.000 0.484 41 c N 1.809 120.323 118.600 -0.143 0.000 2.248 41 c HA 0.383 4.951 4.570 -0.003 0.000 0.320 41 c C 0.564 174.531 174.090 -0.205 0.000 1.065 41 c CA -0.817 55.401 56.329 -0.184 0.000 1.558 41 c CB -1.888 40.495 42.510 -0.212 0.000 1.787 41 c HN 0.355 nan 8.230 nan 0.000 0.426 42 I N 2.823 123.208 120.570 -0.308 0.000 2.634 42 I HA 0.173 4.341 4.170 -0.003 0.000 0.284 42 I C 1.046 177.084 176.117 -0.131 0.000 1.124 42 I CA 0.932 62.059 61.300 -0.288 0.000 1.417 42 I CB 0.658 38.357 38.000 -0.501 0.000 1.396 42 I HN 0.629 nan 8.210 nan 0.000 0.571 43 S N 4.131 119.863 115.700 0.053 0.000 2.672 43 S HA 0.479 4.947 4.470 -0.003 0.000 0.276 43 S C -0.515 174.052 174.600 -0.054 0.000 1.207 43 S CA -1.056 57.144 58.200 0.000 0.000 1.002 43 S CB 1.048 64.264 63.200 0.028 0.000 0.998 43 S HN 0.643 nan 8.310 nan 0.000 0.542 44 c N 2.693 121.213 118.600 -0.133 0.000 2.303 44 c HA 0.416 4.984 4.570 -0.003 0.000 0.341 44 c C 0.831 174.860 174.090 -0.102 0.000 1.244 44 c CA -1.240 55.045 56.329 -0.073 0.000 1.765 44 c CB -1.209 41.251 42.510 -0.083 0.000 2.379 44 c HN 0.801 nan 8.230 nan 0.000 0.530 45 K N 1.717 122.101 120.400 -0.028 0.000 2.580 45 K HA -0.064 4.254 4.320 -0.003 0.000 0.278 45 K C -0.390 176.197 176.600 -0.022 0.000 0.960 45 K CA 0.481 56.774 56.287 0.010 0.000 0.988 45 K CB 0.291 32.817 32.500 0.044 0.000 0.887 45 K HN 0.607 nan 8.250 nan 0.000 0.509 46 Y N 0.034 120.345 120.300 0.019 0.000 2.411 46 Y HA 0.077 4.625 4.550 -0.003 0.000 0.333 46 Y C 1.589 177.507 175.900 0.031 0.000 1.186 46 Y CA 1.482 59.597 58.100 0.024 0.000 1.381 46 Y CB 0.902 39.371 38.460 0.015 0.000 1.273 46 Y HN 0.933 nan 8.280 nan 0.000 0.546 47 G N 1.854 110.772 108.800 0.196 0.000 2.321 47 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.287 47 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.287 47 G C 0.291 175.243 174.900 0.087 0.000 1.018 47 G CA 1.151 46.336 45.100 0.142 0.000 0.855 47 G HN 1.042 nan 8.290 nan 0.000 0.507 48 Q N -1.841 117.993 119.800 0.057 0.000 2.181 48 Q HA 0.476 4.815 4.340 -0.003 0.000 0.244 48 Q C 0.548 176.528 176.000 -0.034 0.000 0.745 48 Q CA 1.964 57.778 55.803 0.018 0.000 0.934 48 Q CB 0.506 29.258 28.738 0.023 0.000 1.220 48 Q HN 1.057 nan 8.270 nan 0.000 0.478 49 D N -3.117 117.254 120.400 -0.048 0.000 2.992 49 D HA 0.601 5.239 4.640 -0.003 0.000 0.349 49 D C -0.267 175.961 176.300 -0.120 0.000 1.393 49 D CA -0.128 53.763 54.000 -0.183 0.000 0.887 49 D CB 0.465 41.176 40.800 -0.148 0.000 1.447 49 D HN 0.756 nan 8.370 nan 0.000 0.524 50 Y N -3.445 116.812 120.300 -0.072 0.000 3.118 50 Y HA 0.513 5.061 4.550 -0.003 0.000 0.420 50 Y C -2.241 173.614 175.900 -0.074 0.000 1.206 50 Y CA -1.117 56.916 58.100 -0.112 0.000 1.170 50 Y CB 0.676 39.061 38.460 -0.125 0.000 2.056 50 Y HN 0.769 nan 8.280 nan 0.000 0.432 51 S N -0.016 115.896 115.700 0.355 0.000 2.599 51 S HA 0.319 4.787 4.470 -0.003 0.000 0.269 51 S C -0.463 174.184 174.600 0.078 0.000 1.135 51 S CA -0.293 58.047 58.200 0.234 0.000 1.027 51 S CB 0.854 64.094 63.200 0.068 0.000 1.129 51 S HN 1.383 nan 8.310 nan 0.000 0.458 52 T N -0.975 113.611 114.554 0.053 0.000 3.312 52 T HA 0.312 4.660 4.350 -0.003 0.000 0.251 52 T C 0.169 174.628 174.700 -0.402 0.000 1.012 52 T CA 0.125 62.106 62.100 -0.198 0.000 0.925 52 T CB -0.494 68.202 68.868 -0.287 0.000 1.049 52 T HN 0.763 nan 8.240 nan 0.000 0.583 53 H N -1.436 117.662 119.070 0.046 0.000 3.014 53 H HA 0.185 4.739 4.556 -0.003 0.000 0.337 53 H C -1.365 174.016 175.328 0.088 0.000 1.320 53 H CA -1.290 54.824 56.048 0.110 0.000 1.128 53 H CB 0.537 30.375 29.762 0.126 0.000 1.862 53 H HN 0.243 nan 8.280 nan 0.000 0.536 54 W N 3.248 124.664 121.300 0.194 0.000 2.469 54 W HA 0.082 4.740 4.660 -0.004 0.000 0.321 54 W C 0.723 177.317 176.519 0.125 0.000 1.415 54 W CA 0.434 57.857 57.345 0.129 0.000 1.308 54 W CB 0.064 29.581 29.460 0.096 0.000 1.368 54 W HN 0.599 nan 8.180 nan 0.000 0.546 55 N N 0.934 119.740 118.700 0.176 0.000 3.100 55 N HA 0.588 5.326 4.740 -0.003 0.000 0.344 55 N C -0.696 174.893 175.510 0.133 0.000 1.413 55 N CA -0.685 52.456 53.050 0.152 0.000 0.752 55 N CB 1.342 39.898 38.487 0.115 0.000 1.519 55 N HN 0.209 nan 8.380 nan 0.000 0.620 56 D N -1.381 119.084 120.400 0.107 0.000 3.091 56 D HA 0.090 4.728 4.640 -0.003 0.000 0.306 56 D C -1.020 175.326 176.300 0.078 0.000 1.660 56 D CA -0.274 53.781 54.000 0.092 0.000 0.795 56 D CB -1.133 39.719 40.800 0.086 0.000 1.331 56 D HN 0.470 nan 8.370 nan 0.000 0.490 57 L N 0.407 121.682 121.223 0.085 0.000 2.380 57 L HA 0.339 4.677 4.340 -0.003 0.000 0.273 57 L C 1.327 178.205 176.870 0.013 0.000 1.138 57 L CA -0.707 54.174 54.840 0.068 0.000 0.832 57 L CB 0.984 43.086 42.059 0.072 0.000 1.124 57 L HN -0.140 nan 8.230 nan 0.000 0.454 58 L N 2.920 124.106 121.223 -0.062 0.000 2.610 58 L HA 0.156 4.494 4.340 -0.003 0.000 0.232 58 L C -0.340 175.930 176.870 -0.999 0.000 1.149 58 L CA 0.926 55.540 54.840 -0.377 0.000 0.872 58 L CB -0.321 41.494 42.059 -0.407 0.000 0.992 58 L HN 0.395 nan 8.230 nan 0.000 0.447 59 F N -3.451 116.235 119.950 -0.439 0.000 2.631 59 F HA 0.356 4.882 4.527 -0.001 0.000 0.308 59 F C -0.327 175.270 175.800 -0.338 0.000 1.097 59 F CA -1.148 56.525 58.000 -0.546 0.000 0.952 59 F CB 0.840 39.666 39.000 -0.289 0.000 1.307 59 F HN -0.486 nan 8.300 nan 0.000 0.450 60 c N 2.887 121.438 118.600 -0.082 0.000 2.347 60 c HA 0.515 5.083 4.570 -0.003 0.000 0.353 60 c C 0.273 174.250 174.090 -0.188 0.000 1.273 60 c CA -1.026 55.264 56.329 -0.065 0.000 1.861 60 c CB -0.117 42.383 42.510 -0.017 0.000 2.420 60 c HN 0.537 nan 8.230 nan 0.000 0.542 61 L N 4.919 125.961 121.223 -0.302 0.000 2.700 61 L HA 0.080 4.418 4.340 -0.003 0.000 0.272 61 L C 1.266 177.739 176.870 -0.661 0.000 1.176 61 L CA 0.422 54.989 54.840 -0.455 0.000 0.961 61 L CB -0.417 41.364 42.059 -0.463 0.000 1.249 61 L HN 0.646 nan 8.230 nan 0.000 0.487 62 R N 1.783 122.070 120.500 -0.354 0.000 2.740 62 R HA 0.022 4.361 4.340 -0.003 0.000 0.263 62 R C -0.471 175.683 176.300 -0.243 0.000 0.997 62 R CA -0.041 55.905 56.100 -0.257 0.000 1.108 62 R CB 0.422 30.636 30.300 -0.144 0.000 0.969 62 R HN 0.688 nan 8.270 nan 0.000 0.431 63 c N 2.036 120.581 118.600 -0.091 0.000 2.463 63 c HA 0.214 4.782 4.570 -0.003 0.000 0.380 63 c C 0.771 174.900 174.090 0.065 0.000 1.264 63 c CA -0.504 55.871 56.329 0.077 0.000 2.161 63 c CB 1.015 43.593 42.510 0.112 0.000 2.515 63 c HN 0.665 nan 8.230 nan 0.000 0.565 64 T N 3.389 118.006 114.554 0.105 0.000 2.813 64 T HA 0.336 4.684 4.350 -0.003 0.000 0.297 64 T C 0.054 174.785 174.700 0.050 0.000 1.036 64 T CA -0.145 61.993 62.100 0.064 0.000 1.044 64 T CB 0.292 69.203 68.868 0.071 0.000 0.993 64 T HN 0.646 nan 8.240 nan 0.000 0.535 65 R N 0.061 120.579 120.500 0.031 0.000 2.574 65 R HA 0.463 4.801 4.340 -0.003 0.000 0.288 65 R C -1.034 175.275 176.300 0.015 0.000 1.004 65 R CA -0.732 55.383 56.100 0.024 0.000 0.895 65 R CB 1.066 31.376 30.300 0.017 0.000 1.191 65 R HN 0.585 nan 8.270 nan 0.000 0.444 66 c N 1.362 119.970 118.600 0.013 0.000 2.595 66 c HA 0.320 4.888 4.570 -0.003 0.000 0.384 66 c C 0.405 174.494 174.090 -0.002 0.000 1.289 66 c CA -0.548 55.783 56.329 0.004 0.000 2.372 66 c CB -0.079 42.433 42.510 0.003 0.000 2.593 66 c HN 0.836 nan 8.230 nan 0.000 0.639 67 D N -0.571 119.824 120.400 -0.009 0.000 2.419 67 D HA 0.496 5.135 4.640 -0.003 0.000 0.234 67 D C -0.605 175.686 176.300 -0.016 0.000 1.014 67 D CA -0.453 53.540 54.000 -0.011 0.000 0.919 67 D CB 0.607 41.399 40.800 -0.014 0.000 1.366 67 D HN 0.605 nan 8.370 nan 0.000 0.490 68 S N -0.310 115.381 115.700 -0.015 0.000 2.593 68 S HA 0.285 4.753 4.470 -0.003 0.000 0.303 68 S C 1.533 176.119 174.600 -0.024 0.000 1.267 68 S CA 0.101 58.290 58.200 -0.018 0.000 1.047 68 S CB 0.032 63.222 63.200 -0.016 0.000 0.777 68 S HN 1.537 nan 8.310 nan 0.000 0.498 69 G N 0.894 109.678 108.800 -0.027 0.000 2.176 69 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.253 69 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.253 69 G C -0.245 174.629 174.900 -0.043 0.000 0.979 69 G CA 0.358 45.437 45.100 -0.036 0.000 0.641 69 G HN 0.856 nan 8.290 nan 0.000 0.530 70 E N -0.365 119.814 120.200 -0.035 0.000 2.248 70 E HA 0.562 4.910 4.350 -0.003 0.000 0.267 70 E C -0.320 176.264 176.600 -0.026 0.000 0.877 70 E CA -0.632 55.746 56.400 -0.035 0.000 0.759 70 E CB 2.776 32.459 29.700 -0.028 0.000 1.182 70 E HN 0.739 nan 8.360 nan 0.000 0.418 71 V N 0.952 120.849 119.914 -0.028 0.000 2.448 71 V HA 0.460 4.578 4.120 -0.003 0.000 0.295 71 V C -0.171 175.918 176.094 -0.009 0.000 1.025 71 V CA -0.856 61.433 62.300 -0.018 0.000 0.859 71 V CB 1.553 33.362 31.823 -0.022 0.000 0.988 71 V HN 0.770 nan 8.190 nan 0.000 0.431 72 E N 2.841 123.041 120.200 -0.000 0.000 2.493 72 E HA 0.079 4.427 4.350 -0.003 0.000 0.255 72 E C 0.341 176.947 176.600 0.011 0.000 0.999 72 E CA 0.073 56.478 56.400 0.009 0.000 0.934 72 E CB 1.127 30.835 29.700 0.014 0.000 0.940 72 E HN 0.877 nan 8.360 nan 0.000 0.473 73 L N 3.913 125.145 121.223 0.016 0.000 2.616 73 L HA 0.213 4.551 4.340 -0.003 0.000 0.229 73 L C -0.318 176.568 176.870 0.027 0.000 1.110 73 L CA 0.279 55.133 54.840 0.023 0.000 0.884 73 L CB 0.699 42.777 42.059 0.032 0.000 1.115 73 L HN 0.430 nan 8.230 nan 0.000 0.481 74 S N -0.083 115.632 115.700 0.025 0.000 2.582 74 S HA 0.395 4.863 4.470 -0.003 0.000 0.296 74 S C -2.976 171.641 174.600 0.027 0.000 1.118 74 S CA -1.052 57.163 58.200 0.024 0.000 0.947 74 S CB 0.943 64.156 63.200 0.021 0.000 1.131 74 S HN -0.102 nan 8.310 nan 0.000 0.453 75 P HA 0.022 nan 4.420 nan 0.000 0.268 75 P C 0.189 177.522 177.300 0.055 0.000 1.189 75 P CA -0.136 62.999 63.100 0.058 0.000 0.771 75 P CB 0.140 31.886 31.700 0.077 0.000 0.822 76 c N 4.242 122.891 118.600 0.082 0.000 2.252 76 c HA 0.278 4.846 4.570 -0.003 0.000 0.342 76 c C 1.105 175.238 174.090 0.071 0.000 1.110 76 c CA -0.007 56.366 56.329 0.073 0.000 1.581 76 c CB -2.037 40.553 42.510 0.134 0.000 2.087 76 c HN 0.723 nan 8.230 nan 0.000 0.500 77 T N 2.107 116.655 114.554 -0.010 0.000 2.868 77 T HA 0.091 4.439 4.350 -0.003 0.000 0.292 77 T C 1.224 175.800 174.700 -0.206 0.000 1.028 77 T CA 0.331 62.399 62.100 -0.052 0.000 1.059 77 T CB 1.175 70.022 68.868 -0.034 0.000 0.991 77 T HN 0.691 nan 8.240 nan 0.000 0.531 78 T N 0.890 115.163 114.554 -0.468 0.000 3.139 78 T HA 0.018 4.366 4.350 -0.003 0.000 0.267 78 T C 0.991 175.573 174.700 -0.195 0.000 1.164 78 T CA 1.208 63.075 62.100 -0.389 0.000 1.075 78 T CB -1.131 67.363 68.868 -0.623 0.000 0.904 78 T HN 1.014 nan 8.240 nan 0.000 0.540 79 T N -1.503 112.928 114.554 -0.204 0.000 4.047 79 T HA 0.440 4.788 4.350 -0.003 0.000 0.286 79 T C -0.273 174.249 174.700 -0.296 0.000 0.945 79 T CA -0.877 61.101 62.100 -0.203 0.000 1.079 79 T CB -0.111 68.654 68.868 -0.171 0.000 1.094 79 T HN 0.362 nan 8.240 nan 0.000 0.492 80 R N 0.761 120.964 120.500 -0.495 0.000 4.887 80 R HA 0.248 4.586 4.340 -0.003 0.000 0.269 80 R C -1.569 174.343 176.300 -0.647 0.000 0.993 80 R CA -0.431 55.351 56.100 -0.531 0.000 1.421 80 R CB 0.367 30.514 30.300 -0.255 0.000 1.236 80 R HN 0.254 nan 8.270 nan 0.000 0.603 81 N N 1.029 119.208 118.700 -0.869 0.000 2.297 81 N HA 0.006 4.744 4.740 -0.003 0.000 0.232 81 N C -0.486 174.961 175.510 -0.105 0.000 1.311 81 N CA 0.832 53.657 53.050 -0.375 0.000 0.897 81 N CB 0.895 39.345 38.487 -0.061 0.000 1.137 81 N HN 0.552 nan 8.380 nan 0.000 0.449 82 T N -0.762 113.809 114.554 0.029 0.000 2.913 82 T HA 0.344 4.693 4.350 -0.003 0.000 0.297 82 T C -0.287 174.428 174.700 0.025 0.000 1.029 82 T CA -0.629 61.489 62.100 0.030 0.000 1.104 82 T CB 0.283 69.184 68.868 0.056 0.000 0.964 82 T HN 0.110 nan 8.240 nan 0.000 0.532 83 V N 3.940 123.868 119.914 0.022 0.000 2.417 83 V HA 0.464 4.582 4.120 -0.003 0.000 0.291 83 V C -0.056 176.056 176.094 0.030 0.000 1.024 83 V CA -0.708 61.610 62.300 0.030 0.000 0.861 83 V CB 1.042 32.886 31.823 0.034 0.000 0.985 83 V HN 1.198 nan 8.190 nan 0.000 0.436 84 c N 4.972 123.589 118.600 0.029 0.000 2.435 84 c HA 0.778 5.346 4.570 -0.003 0.000 0.333 84 c C -0.141 173.952 174.090 0.005 0.000 1.202 84 c CA -0.692 55.645 56.329 0.014 0.000 1.830 84 c CB 1.267 43.783 42.510 0.010 0.000 2.326 84 c HN 0.915 nan 8.230 nan 0.000 0.507 85 Q N 1.012 120.799 119.800 -0.021 0.000 2.379 85 Q HA 0.466 4.804 4.340 -0.003 0.000 0.278 85 Q C -1.030 174.918 176.000 -0.088 0.000 1.068 85 Q CA -0.410 55.355 55.803 -0.063 0.000 0.816 85 Q CB 1.561 30.253 28.738 -0.077 0.000 1.387 85 Q HN 0.852 nan 8.270 nan 0.000 0.413 86 c N 2.631 121.156 118.600 -0.126 0.000 2.641 86 c HA 0.051 4.619 4.570 -0.003 0.000 0.412 86 c C 0.955 174.985 174.090 -0.100 0.000 1.312 86 c CA 0.077 56.339 56.329 -0.112 0.000 1.838 86 c CB -0.272 42.161 42.510 -0.128 0.000 2.682 86 c HN 0.973 nan 8.230 nan 0.000 0.627 87 E N 1.576 121.733 120.200 -0.071 0.000 2.569 87 E HA 0.066 4.414 4.350 -0.003 0.000 0.258 87 E C -0.312 176.252 176.600 -0.060 0.000 1.390 87 E CA 0.384 56.751 56.400 -0.056 0.000 1.049 87 E CB 0.327 30.002 29.700 -0.040 0.000 1.009 87 E HN 0.617 nan 8.360 nan 0.000 0.580 88 E N -0.868 119.305 120.200 -0.045 0.000 2.259 88 E HA 0.479 4.827 4.350 -0.003 0.000 0.281 88 E C 0.348 176.933 176.600 -0.024 0.000 1.037 88 E CA 0.940 57.316 56.400 -0.040 0.000 0.854 88 E CB 1.027 30.709 29.700 -0.029 0.000 1.051 88 E HN 0.717 nan 8.360 nan 0.000 0.409 89 G N 2.388 111.179 108.800 -0.015 0.000 2.284 89 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.201 89 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.201 89 G C 0.294 175.219 174.900 0.041 0.000 0.998 89 G CA 0.022 45.128 45.100 0.010 0.000 0.651 89 G HN 0.801 nan 8.290 nan 0.000 0.489 90 T N -0.797 113.773 114.554 0.026 0.000 2.906 90 T HA 0.814 5.162 4.350 -0.003 0.000 0.295 90 T C -0.515 174.224 174.700 0.065 0.000 1.061 90 T CA -0.284 61.842 62.100 0.043 0.000 1.000 90 T CB 2.577 71.417 68.868 -0.047 0.000 1.103 90 T HN 1.538 nan 8.240 nan 0.000 0.486 91 F N -0.495 119.400 119.950 -0.091 0.000 2.620 91 F HA 0.876 5.402 4.527 -0.002 0.000 0.320 91 F C -0.109 175.652 175.800 -0.066 0.000 1.069 91 F CA -1.521 56.410 58.000 -0.114 0.000 0.953 91 F CB 1.476 40.433 39.000 -0.072 0.000 1.322 91 F HN 0.766 nan 8.300 nan 0.000 0.479 92 R N 0.111 120.612 120.500 0.002 0.000 2.917 92 R HA 0.643 4.982 4.340 -0.003 0.000 0.220 92 R C -1.091 175.321 176.300 0.187 0.000 1.485 92 R CA -0.735 55.341 56.100 -0.041 0.000 1.037 92 R CB 1.264 31.570 30.300 0.009 0.000 1.929 92 R HN 0.895 nan 8.270 nan 0.000 0.526 93 E N -0.508 119.782 120.200 0.149 0.000 2.393 93 E HA -0.071 4.277 4.350 -0.003 0.000 0.278 93 E C -0.557 176.115 176.600 0.119 0.000 1.171 93 E CA 0.056 56.572 56.400 0.195 0.000 0.904 93 E CB 0.786 30.623 29.700 0.229 0.000 1.309 93 E HN 0.754 nan 8.360 nan 0.000 0.423 94 E N 0.639 120.904 120.200 0.108 0.000 2.268 94 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 94 E C 0.404 177.036 176.600 0.054 0.000 0.995 94 E CA 1.241 57.685 56.400 0.074 0.000 0.836 94 E CB 0.141 29.879 29.700 0.063 0.000 0.763 94 E HN 0.260 nan 8.360 nan 0.000 0.491 95 D N 0.705 121.137 120.400 0.054 0.000 2.369 95 D HA 0.034 4.672 4.640 -0.003 0.000 0.211 95 D C 0.069 176.382 176.300 0.022 0.000 1.077 95 D CA 0.519 54.541 54.000 0.037 0.000 0.842 95 D CB 0.990 41.813 40.800 0.039 0.000 0.947 95 D HN 0.196 nan 8.370 nan 0.000 0.509 96 S N 0.116 115.826 115.700 0.017 0.000 2.407 96 S HA 0.258 4.726 4.470 -0.003 0.000 0.166 96 S C -2.481 172.103 174.600 -0.027 0.000 1.445 96 S CA -0.801 57.389 58.200 -0.018 0.000 1.260 96 S CB 1.390 64.561 63.200 -0.049 0.000 1.401 96 S HN -0.172 nan 8.310 nan 0.000 0.379 97 P HA 0.306 nan 4.420 nan 0.000 0.257 97 P C 0.545 177.837 177.300 -0.013 0.000 1.325 97 P CA 0.263 63.363 63.100 0.001 0.000 0.850 97 P CB 0.618 32.331 31.700 0.022 0.000 1.324 98 E N -0.885 119.298 120.200 -0.027 0.000 2.340 98 E HA 0.230 4.578 4.350 -0.003 0.000 0.198 98 E C 0.510 177.083 176.600 -0.045 0.000 0.961 98 E CA 0.798 57.181 56.400 -0.029 0.000 0.905 98 E CB 0.313 29.998 29.700 -0.024 0.000 0.884 98 E HN 0.030 nan 8.360 nan 0.000 0.491 99 M N -0.482 119.076 119.600 -0.070 0.000 2.520 99 M HA 0.256 4.734 4.480 -0.003 0.000 0.283 99 M C -1.194 175.020 176.300 -0.142 0.000 1.237 99 M CA -0.700 54.547 55.300 -0.089 0.000 0.885 99 M CB 1.983 34.534 32.600 -0.080 0.000 1.727 99 M HN -0.135 nan 8.290 nan 0.000 0.468 100 c N 3.349 121.861 118.600 -0.148 0.000 2.383 100 c HA 0.328 4.896 4.570 -0.003 0.000 0.350 100 c C 0.612 174.538 174.090 -0.272 0.000 1.173 100 c CA -0.602 55.601 56.329 -0.211 0.000 1.645 100 c CB -1.292 41.133 42.510 -0.143 0.000 2.221 100 c HN 0.610 nan 8.230 nan 0.000 0.528 101 R N 3.219 123.429 120.500 -0.484 0.000 2.442 101 R HA 0.237 4.575 4.340 -0.003 0.000 0.291 101 R C 0.388 176.460 176.300 -0.380 0.000 1.069 101 R CA -0.207 55.608 56.100 -0.475 0.000 1.022 101 R CB 0.929 30.840 30.300 -0.648 0.000 0.976 101 R HN 0.637 nan 8.270 nan 0.000 0.443 117 C N 2.144 121.424 119.300 -0.033 0.000 2.644 117 C HA 0.788 5.246 4.460 -0.003 0.000 0.417 117 C C 0.445 175.421 174.990 -0.023 0.000 1.304 117 C CA 0.545 59.529 59.018 -0.055 0.000 2.035 117 C CB -0.787 26.930 27.740 -0.038 0.000 2.673 117 C HN 0.553 nan 8.230 nan 0.000 0.602 118 T N 2.868 117.404 114.554 -0.030 0.000 2.864 118 T HA 0.537 4.885 4.350 -0.003 0.000 0.299 118 T C -2.500 172.070 174.700 -0.217 0.000 1.166 118 T CA -1.208 60.879 62.100 -0.022 0.000 1.007 118 T CB 1.809 70.857 68.868 0.301 0.000 1.219 118 T HN 0.359 nan 8.240 nan 0.000 0.506 119 P HA 0.130 nan 4.420 nan 0.000 0.242 119 P C -0.009 176.671 177.300 -1.034 0.000 1.198 119 P CA 0.689 63.167 63.100 -1.037 0.000 0.756 119 P CB -0.227 30.614 31.700 -1.431 0.000 0.911 120 W N -1.352 120.030 121.300 0.136 0.000 1.460 120 W HA 0.346 5.003 4.660 -0.004 0.000 0.226 120 W C -0.080 176.508 176.519 0.115 0.000 0.808 120 W CA -0.497 56.940 57.345 0.154 0.000 1.278 120 W CB -0.224 29.286 29.460 0.083 0.000 0.927 120 W HN -0.047 nan 8.180 nan 0.000 0.442 121 S N -0.415 115.385 115.700 0.166 0.000 2.552 121 S HA 0.261 4.729 4.470 -0.003 0.000 0.272 121 S C -1.313 172.764 174.600 -0.871 0.000 1.150 121 S CA -0.542 57.511 58.200 -0.245 0.000 0.849 121 S CB 2.884 66.065 63.200 -0.033 0.000 1.113 121 S HN 0.022 nan 8.310 nan 0.000 0.458 122 D N 1.032 120.742 120.400 -1.150 0.000 2.383 122 D HA 0.373 5.011 4.640 -0.003 0.000 0.248 122 D C 0.918 176.991 176.300 -0.377 0.000 1.170 122 D CA -0.400 53.021 54.000 -0.965 0.000 0.977 122 D CB 0.792 41.203 40.800 -0.650 0.000 1.120 122 D HN 0.703 nan 8.370 nan 0.000 0.481 123 I N 0.000 120.440 120.570 -0.216 0.000 2.984 123 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 123 I CA 0.000 61.234 61.300 -0.110 0.000 1.566 123 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494