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 1za3_1_R DATA FIRST_RESID 21 DATA SEQUENCE SSPSEGLcPP GHHISEDGRD cIScKYGQDY STHWNDLLFc LRcTRcDSGE DATA SEQUENCE VELSPcTTTR NTVcQcEEGT FREEDSPEMc RKcXXXXXXX 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 0.000 174.585 174.600 -0.026 0.000 1.055 21 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 21 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 22 S N 2.351 118.034 115.700 -0.028 0.000 2.546 22 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 22 S C -3.390 171.215 174.600 0.008 0.000 1.140 22 S CA -1.238 56.958 58.200 -0.006 0.000 0.920 22 S CB 1.407 64.610 63.200 0.006 0.000 1.083 22 S HN -0.037 nan 8.310 nan 0.000 0.476 23 P HA 0.200 nan 4.420 nan 0.000 0.263 23 P C -0.874 176.475 177.300 0.082 0.000 1.195 23 P CA 0.073 63.210 63.100 0.061 0.000 0.762 23 P CB 0.424 32.157 31.700 0.054 0.000 0.799 24 S N 3.187 118.977 115.700 0.151 0.000 2.465 24 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 24 S C 0.245 174.876 174.600 0.052 0.000 1.201 24 S CA -0.231 58.034 58.200 0.108 0.000 1.053 24 S CB -0.060 63.234 63.200 0.157 0.000 0.953 24 S HN 0.383 nan 8.310 nan 0.000 0.488 25 E N 1.783 121.987 120.200 0.008 0.000 2.328 25 E HA -0.213 4.137 4.350 -0.000 0.000 0.233 25 E C 0.907 177.508 176.600 0.003 0.000 1.219 25 E CA 1.189 57.578 56.400 -0.018 0.000 0.717 25 E CB -1.915 27.743 29.700 -0.069 0.000 1.210 25 E HN 1.175 nan 8.360 nan 0.000 0.381 26 G N -1.848 106.970 108.800 0.030 0.000 2.162 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 26 G C 0.087 175.030 174.900 0.072 0.000 0.976 26 G CA 0.390 45.513 45.100 0.039 0.000 0.655 26 G HN 0.329 nan 8.290 nan 0.000 0.533 27 L N -0.953 120.347 121.223 0.127 0.000 2.376 27 L HA 0.701 5.041 4.340 -0.000 0.000 0.258 27 L C 0.099 177.156 176.870 0.311 0.000 1.013 27 L CA -1.057 53.915 54.840 0.220 0.000 0.822 27 L CB 2.282 44.512 42.059 0.285 0.000 1.388 27 L HN 0.135 nan 8.230 nan 0.000 0.413 28 c N 2.435 121.157 118.600 0.203 0.000 2.341 28 c HA 0.562 5.132 4.570 -0.000 0.000 0.338 28 c C -2.133 171.759 174.090 -0.330 0.000 1.257 28 c CA -1.287 55.030 56.329 -0.020 0.000 1.883 28 c CB 1.302 43.789 42.510 -0.038 0.000 2.334 28 c HN 0.425 nan 8.230 nan 0.000 0.524 29 P HA 0.166 nan 4.420 nan 0.000 0.270 29 P C -2.685 174.138 177.300 -0.795 0.000 1.223 29 P CA -1.035 61.041 63.100 -1.707 0.000 0.785 29 P CB -0.405 30.530 31.700 -1.275 0.000 0.923 30 P HA 0.011 nan 4.420 nan 0.000 0.265 30 P C 1.035 178.343 177.300 0.014 0.000 1.187 30 P CA 1.492 64.466 63.100 -0.210 0.000 0.766 30 P CB -0.241 31.376 31.700 -0.137 0.000 0.820 31 G N 0.490 109.311 108.800 0.035 0.000 2.157 31 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.239 31 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.239 31 G C -0.013 174.754 174.900 -0.222 0.000 0.982 31 G CA -0.346 44.727 45.100 -0.045 0.000 0.650 31 G HN 0.739 nan 8.290 nan 0.000 0.527 32 H N -0.590 118.413 119.070 -0.111 0.000 2.985 32 H HA 0.535 5.091 4.556 -0.000 0.000 0.360 32 H C -0.224 175.073 175.328 -0.052 0.000 1.221 32 H CA -0.302 55.673 56.048 -0.121 0.000 1.121 32 H CB 1.739 31.395 29.762 -0.178 0.000 1.854 32 H HN 0.530 nan 8.280 nan 0.000 0.551 33 H N 0.334 119.458 119.070 0.090 0.000 2.754 33 H HA 0.568 5.124 4.556 -0.000 0.000 0.352 33 H C -0.961 174.388 175.328 0.036 0.000 1.213 33 H CA -0.806 55.263 56.048 0.036 0.000 1.244 33 H CB 2.484 32.258 29.762 0.020 0.000 1.843 33 H HN 0.476 nan 8.280 nan 0.000 0.587 34 I N 1.117 121.821 120.570 0.224 0.000 2.947 34 I HA 0.230 4.400 4.170 -0.000 0.000 0.314 34 I C 0.027 176.283 176.117 0.231 0.000 1.028 34 I CA -0.696 60.684 61.300 0.133 0.000 1.077 34 I CB 1.917 39.961 38.000 0.073 0.000 1.274 34 I HN 0.821 nan 8.210 nan 0.000 0.485 35 S N 2.719 118.494 115.700 0.125 0.000 2.632 35 S HA 0.199 4.669 4.470 -0.000 0.000 0.267 35 S C 0.710 175.332 174.600 0.036 0.000 1.276 35 S CA -0.660 57.601 58.200 0.102 0.000 0.998 35 S CB 1.132 64.377 63.200 0.074 0.000 0.953 35 S HN 0.699 nan 8.310 nan 0.000 0.547 36 E N 1.301 121.506 120.200 0.008 0.000 2.153 36 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 36 E C 0.975 177.574 176.600 -0.001 0.000 0.988 36 E CA 1.261 57.651 56.400 -0.017 0.000 0.811 36 E CB -0.417 29.267 29.700 -0.027 0.000 0.746 36 E HN 0.826 nan 8.360 nan 0.000 0.466 37 D N 0.500 120.906 120.400 0.011 0.000 2.347 37 D HA -0.015 4.625 4.640 -0.000 0.000 0.213 37 D C 1.307 177.616 176.300 0.014 0.000 0.985 37 D CA 0.780 54.787 54.000 0.012 0.000 0.879 37 D CB 0.073 40.882 40.800 0.015 0.000 0.919 37 D HN 0.299 nan 8.370 nan 0.000 0.526 38 G N 1.255 110.066 108.800 0.019 0.000 2.182 38 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.248 38 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.248 38 G C 0.913 175.825 174.900 0.021 0.000 1.042 38 G CA 0.345 45.457 45.100 0.021 0.000 0.775 38 G HN 0.436 nan 8.290 nan 0.000 0.501 39 R N -0.640 119.873 120.500 0.021 0.000 2.225 39 R HA 0.195 4.535 4.340 -0.000 0.000 0.194 39 R C -0.062 176.247 176.300 0.015 0.000 0.957 39 R CA 0.731 56.842 56.100 0.017 0.000 1.042 39 R CB 0.379 30.689 30.300 0.017 0.000 1.004 39 R HN 0.399 nan 8.270 nan 0.000 0.509 40 D N -1.025 119.385 120.400 0.016 0.000 2.738 40 D HA 0.226 4.866 4.640 -0.000 0.000 0.237 40 D C -1.105 175.190 176.300 -0.007 0.000 1.123 40 D CA -0.400 53.604 54.000 0.006 0.000 0.856 40 D CB 2.474 43.281 40.800 0.011 0.000 1.552 40 D HN 0.039 nan 8.370 nan 0.000 0.480 41 c N 1.956 120.537 118.600 -0.032 0.000 2.319 41 c HA 0.601 5.171 4.570 -0.000 0.000 0.335 41 c C 0.231 174.287 174.090 -0.056 0.000 1.274 41 c CA -0.500 55.790 56.329 -0.064 0.000 1.806 41 c CB -0.428 42.006 42.510 -0.126 0.000 2.329 41 c HN 0.400 nan 8.230 nan 0.000 0.524 42 I N 3.073 123.535 120.570 -0.180 0.000 2.447 42 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 42 I C 0.487 176.439 176.117 -0.275 0.000 1.023 42 I CA 0.176 61.325 61.300 -0.251 0.000 1.083 42 I CB 1.669 39.401 38.000 -0.447 0.000 1.245 42 I HN 0.692 nan 8.210 nan 0.000 0.434 43 S N 5.035 120.642 115.700 -0.155 0.000 2.572 43 S HA 0.275 4.745 4.470 -0.000 0.000 0.279 43 S C 0.288 174.747 174.600 -0.235 0.000 1.341 43 S CA -0.627 57.332 58.200 -0.402 0.000 1.043 43 S CB 0.561 63.533 63.200 -0.380 0.000 0.887 43 S HN 0.677 nan 8.310 nan 0.000 0.516 44 c N 2.840 121.299 118.600 -0.234 0.000 2.705 44 c HA 0.434 5.004 4.570 -0.000 0.000 0.382 44 c C 0.750 174.808 174.090 -0.053 0.000 1.322 44 c CA -0.464 55.820 56.329 -0.074 0.000 2.290 44 c CB -0.313 42.159 42.510 -0.063 0.000 2.650 44 c HN 0.974 nan 8.230 nan 0.000 0.695 45 K N 0.607 121.007 120.400 -0.000 0.000 2.206 45 K HA 0.285 4.605 4.320 -0.000 0.000 0.264 45 K C -0.771 175.865 176.600 0.061 0.000 0.967 45 K CA -0.406 55.901 56.287 0.032 0.000 0.844 45 K CB 0.466 32.988 32.500 0.036 0.000 1.099 45 K HN 0.631 nan 8.250 nan 0.000 0.441 46 Y N 3.720 124.011 120.300 -0.015 0.000 2.745 46 Y HA 0.120 4.670 4.550 0.000 0.000 0.335 46 Y C 1.119 177.021 175.900 0.003 0.000 1.212 46 Y CA 1.895 59.990 58.100 -0.007 0.000 1.535 46 Y CB 0.181 38.633 38.460 -0.013 0.000 1.220 46 Y HN 0.963 nan 8.280 nan 0.000 0.531 47 G N 4.564 113.184 108.800 -0.300 0.000 2.147 47 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 47 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 47 G C 0.676 175.562 174.900 -0.023 0.000 1.005 47 G CA 0.550 45.544 45.100 -0.177 0.000 0.713 47 G HN 0.636 nan 8.290 nan 0.000 0.515 48 Q N -0.513 119.281 119.800 -0.010 0.000 2.586 48 Q HA 0.197 4.537 4.340 -0.000 0.000 0.243 48 Q C 0.506 176.522 176.000 0.027 0.000 0.846 48 Q CA 1.562 57.373 55.803 0.013 0.000 0.959 48 Q CB 0.804 29.553 28.738 0.018 0.000 1.227 48 Q HN 0.761 nan 8.270 nan 0.000 0.611 49 D N -1.346 119.074 120.400 0.033 0.000 2.626 49 D HA 0.409 5.049 4.640 -0.000 0.000 0.278 49 D C -1.007 175.361 176.300 0.114 0.000 1.211 49 D CA -0.712 53.332 54.000 0.074 0.000 0.903 49 D CB 0.742 41.542 40.800 0.001 0.000 1.408 49 D HN 0.069 nan 8.370 nan 0.000 0.454 50 Y N -2.671 117.599 120.300 -0.051 0.000 2.581 50 Y HA 0.795 5.345 4.550 -0.000 0.000 0.337 50 Y C -1.489 174.391 175.900 -0.034 0.000 1.108 50 Y CA -1.154 56.907 58.100 -0.066 0.000 1.033 50 Y CB 1.818 40.226 38.460 -0.088 0.000 1.318 50 Y HN 0.498 nan 8.280 nan 0.000 0.459 51 S N 0.357 116.055 115.700 -0.003 0.000 2.571 51 S HA 0.439 4.909 4.470 -0.000 0.000 0.284 51 S C 0.346 174.989 174.600 0.072 0.000 1.128 51 S CA 0.027 58.200 58.200 -0.045 0.000 0.970 51 S CB 1.301 64.475 63.200 -0.044 0.000 1.039 51 S HN 1.084 nan 8.310 nan 0.000 0.485 52 T N 1.216 115.809 114.554 0.066 0.000 2.976 52 T HA 0.206 4.556 4.350 -0.000 0.000 0.257 52 T C 0.575 175.397 174.700 0.202 0.000 1.051 52 T CA 0.745 62.898 62.100 0.089 0.000 1.141 52 T CB -0.327 68.547 68.868 0.011 0.000 0.881 52 T HN 0.617 nan 8.240 nan 0.000 0.461 53 H N -0.711 118.400 119.070 0.068 0.000 2.544 53 H HA 0.459 5.015 4.556 -0.000 0.000 0.342 53 H C -0.919 174.449 175.328 0.068 0.000 1.185 53 H CA -2.604 53.506 56.048 0.104 0.000 1.264 53 H CB 0.142 29.976 29.762 0.120 0.000 1.607 53 H HN 0.322 nan 8.280 nan 0.000 0.550 54 W N 2.252 123.644 121.300 0.153 0.000 2.308 54 W HA 0.133 4.793 4.660 -0.000 0.000 0.324 54 W C 0.457 177.030 176.519 0.090 0.000 1.387 54 W CA 0.365 57.758 57.345 0.080 0.000 1.250 54 W CB -0.060 29.414 29.460 0.023 0.000 1.257 54 W HN 0.670 nan 8.180 nan 0.000 0.554 55 N N 0.627 119.470 118.700 0.238 0.000 2.732 55 N HA 0.432 5.172 4.740 -0.000 0.000 0.259 55 N C -1.179 174.404 175.510 0.121 0.000 1.402 55 N CA -0.943 52.204 53.050 0.162 0.000 0.829 55 N CB 1.817 40.370 38.487 0.110 0.000 1.495 55 N HN 0.195 nan 8.380 nan 0.000 0.511 56 D N 0.007 120.455 120.400 0.081 0.000 2.891 56 D HA 0.224 4.864 4.640 -0.000 0.000 0.312 56 D C -0.667 175.637 176.300 0.007 0.000 1.354 56 D CA -0.249 53.781 54.000 0.049 0.000 0.838 56 D CB -0.318 40.505 40.800 0.038 0.000 1.117 56 D HN 0.420 nan 8.370 nan 0.000 0.473 57 L N 0.284 121.510 121.223 0.005 0.000 2.417 57 L HA 0.146 4.486 4.340 -0.000 0.000 0.268 57 L C 1.351 178.132 176.870 -0.147 0.000 1.158 57 L CA -0.688 54.110 54.840 -0.071 0.000 0.819 57 L CB 1.245 43.275 42.059 -0.049 0.000 1.112 57 L HN -0.001 nan 8.230 nan 0.000 0.458 58 L N 3.243 124.229 121.223 -0.395 0.000 2.156 58 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 58 L C -0.242 176.031 176.870 -0.994 0.000 1.095 58 L CA 1.515 55.934 54.840 -0.700 0.000 0.770 58 L CB -0.103 41.290 42.059 -1.111 0.000 0.914 58 L HN 0.438 nan 8.230 nan 0.000 0.439 59 F N -5.308 114.416 119.950 -0.376 0.000 2.686 59 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 59 F C 0.053 175.729 175.800 -0.207 0.000 1.128 59 F CA -2.132 55.547 58.000 -0.535 0.000 0.946 59 F CB -0.317 38.423 39.000 -0.434 0.000 1.336 59 F HN -0.504 nan 8.300 nan 0.000 0.457 60 c N 1.770 120.446 118.600 0.126 0.000 2.700 60 c HA 0.454 5.024 4.570 -0.000 0.000 0.397 60 c C 0.576 174.596 174.090 -0.118 0.000 1.301 60 c CA -0.667 55.653 56.329 -0.015 0.000 2.219 60 c CB -0.150 42.363 42.510 0.005 0.000 2.699 60 c HN 0.560 nan 8.230 nan 0.000 0.669 61 L N 1.632 122.625 121.223 -0.384 0.000 2.375 61 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 61 L C 0.649 177.376 176.870 -0.238 0.000 1.107 61 L CA -0.380 54.223 54.840 -0.395 0.000 0.806 61 L CB 0.225 41.897 42.059 -0.645 0.000 1.146 61 L HN 0.633 nan 8.230 nan 0.000 0.447 62 R N 0.799 121.279 120.500 -0.034 0.000 2.316 62 R HA 0.191 4.531 4.340 -0.000 0.000 0.314 62 R C -0.563 175.867 176.300 0.217 0.000 1.069 62 R CA -0.473 55.665 56.100 0.063 0.000 0.959 62 R CB 0.352 30.663 30.300 0.018 0.000 0.987 62 R HN 0.656 nan 8.270 nan 0.000 0.446 63 c N 2.954 121.691 118.600 0.227 0.000 2.550 63 c HA -0.025 4.545 4.570 -0.000 0.000 0.406 63 c C 0.708 174.831 174.090 0.056 0.000 1.366 63 c CA -0.127 56.276 56.329 0.124 0.000 1.712 63 c CB -0.354 42.172 42.510 0.028 0.000 2.613 63 c HN 0.688 nan 8.230 nan 0.000 0.608 64 T N 4.158 118.712 114.554 0.001 0.000 2.749 64 T HA 0.280 4.630 4.350 -0.000 0.000 0.295 64 T C 0.094 174.785 174.700 -0.015 0.000 0.936 64 T CA -0.441 61.657 62.100 -0.002 0.000 1.060 64 T CB 0.306 69.166 68.868 -0.013 0.000 0.904 64 T HN 0.547 nan 8.240 nan 0.000 0.500 65 R N 1.676 122.172 120.500 -0.007 0.000 2.298 65 R HA 0.302 4.642 4.340 -0.000 0.000 0.310 65 R C -0.101 176.191 176.300 -0.013 0.000 1.068 65 R CA -0.600 55.494 56.100 -0.010 0.000 0.957 65 R CB 0.513 30.809 30.300 -0.006 0.000 1.003 65 R HN 0.664 nan 8.270 nan 0.000 0.454 66 c N 2.987 121.577 118.600 -0.016 0.000 2.662 66 c HA 0.060 4.630 4.570 -0.000 0.000 0.420 66 c C 0.837 174.915 174.090 -0.019 0.000 1.314 66 c CA -0.346 55.972 56.329 -0.019 0.000 1.963 66 c CB -0.112 42.386 42.510 -0.021 0.000 2.686 66 c HN 0.685 nan 8.230 nan 0.000 0.609 67 D N 1.514 121.900 120.400 -0.023 0.000 2.411 67 D HA 0.099 4.739 4.640 -0.000 0.000 0.251 67 D C 1.165 177.447 176.300 -0.030 0.000 1.201 67 D CA 0.107 54.092 54.000 -0.026 0.000 0.996 67 D CB 0.716 41.498 40.800 -0.029 0.000 1.101 67 D HN 0.703 nan 8.370 nan 0.000 0.504 68 S N -0.442 115.239 115.700 -0.031 0.000 2.399 68 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 68 S C 1.571 176.147 174.600 -0.039 0.000 1.022 68 S CA 0.694 58.875 58.200 -0.032 0.000 0.983 68 S CB -0.254 62.928 63.200 -0.030 0.000 0.803 68 S HN 0.602 nan 8.310 nan 0.000 0.480 69 G N 0.942 109.713 108.800 -0.049 0.000 3.949 69 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 69 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 69 G C -0.294 174.566 174.900 -0.067 0.000 1.286 69 G CA -0.497 44.566 45.100 -0.061 0.000 1.171 69 G HN 0.456 nan 8.290 nan 0.000 0.586 70 E N -0.916 119.251 120.200 -0.055 0.000 2.429 70 E HA 0.565 4.915 4.350 -0.000 0.000 0.276 70 E C -1.269 175.304 176.600 -0.045 0.000 0.953 70 E CA -0.896 55.471 56.400 -0.055 0.000 0.787 70 E CB 2.972 32.644 29.700 -0.046 0.000 1.307 70 E HN 0.054 nan 8.360 nan 0.000 0.458 71 V N -0.639 119.248 119.914 -0.045 0.000 2.638 71 V HA 0.362 4.481 4.120 -0.000 0.000 0.306 71 V C -0.306 175.773 176.094 -0.026 0.000 1.052 71 V CA -1.044 61.235 62.300 -0.034 0.000 0.885 71 V CB 1.636 33.437 31.823 -0.037 0.000 0.999 71 V HN 0.671 nan 8.190 nan 0.000 0.424 72 E N 2.204 122.393 120.200 -0.018 0.000 2.341 72 E HA 0.094 4.444 4.350 -0.000 0.000 0.256 72 E C 0.656 177.251 176.600 -0.008 0.000 1.125 72 E CA 0.013 56.405 56.400 -0.013 0.000 0.939 72 E CB 0.785 30.480 29.700 -0.009 0.000 0.991 72 E HN 0.711 nan 8.360 nan 0.000 0.458 73 L N 2.735 123.956 121.223 -0.004 0.000 2.023 73 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 73 L C 0.230 177.106 176.870 0.010 0.000 1.073 73 L CA 1.032 55.877 54.840 0.008 0.000 0.745 73 L CB 0.275 42.350 42.059 0.026 0.000 0.900 73 L HN 0.345 nan 8.230 nan 0.000 0.435 74 S N -0.504 115.197 115.700 0.002 0.000 2.536 74 S HA 0.470 4.939 4.470 -0.000 0.000 0.287 74 S C -2.542 172.046 174.600 -0.019 0.000 1.101 74 S CA -1.080 57.118 58.200 -0.003 0.000 0.950 74 S CB 1.972 65.168 63.200 -0.007 0.000 1.056 74 S HN 0.041 nan 8.310 nan 0.000 0.481 75 P HA 0.208 nan 4.420 nan 0.000 0.274 75 P C -0.310 176.938 177.300 -0.086 0.000 1.237 75 P CA -0.436 62.654 63.100 -0.017 0.000 0.793 75 P CB 0.518 32.248 31.700 0.051 0.000 0.977 76 c N 2.854 121.371 118.600 -0.138 0.000 2.593 76 c HA 0.470 5.040 4.570 -0.000 0.000 0.409 76 c C 1.176 175.008 174.090 -0.431 0.000 1.304 76 c CA 0.601 56.785 56.329 -0.242 0.000 2.007 76 c CB -1.107 41.280 42.510 -0.206 0.000 2.614 76 c HN 0.837 nan 8.230 nan 0.000 0.585 77 T N 1.307 115.603 114.554 -0.430 0.000 2.598 77 T HA 0.439 4.789 4.350 -0.000 0.000 0.254 77 T C 1.183 175.681 174.700 -0.335 0.000 0.889 77 T CA 0.436 62.143 62.100 -0.656 0.000 1.091 77 T CB 0.564 69.242 68.868 -0.317 0.000 1.437 77 T HN 0.690 nan 8.240 nan 0.000 0.542 78 T N -0.559 113.871 114.554 -0.206 0.000 2.770 78 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 78 T C 1.852 176.557 174.700 0.008 0.000 1.039 78 T CA 1.748 63.805 62.100 -0.072 0.000 1.142 78 T CB -1.383 67.449 68.868 -0.061 0.000 0.868 78 T HN 0.895 nan 8.240 nan 0.000 0.435 79 T N -1.154 113.401 114.554 0.001 0.000 3.163 79 T HA 0.385 4.734 4.350 -0.000 0.000 0.252 79 T C 0.367 175.091 174.700 0.040 0.000 1.056 79 T CA -0.722 61.404 62.100 0.042 0.000 0.947 79 T CB -0.156 68.731 68.868 0.033 0.000 1.016 79 T HN 0.493 nan 8.240 nan 0.000 0.554 80 R N 0.913 121.395 120.500 -0.029 0.000 2.523 80 R HA 0.304 4.644 4.340 -0.000 0.000 0.278 80 R C -1.517 174.544 176.300 -0.398 0.000 1.150 80 R CA -0.496 55.515 56.100 -0.150 0.000 0.987 80 R CB 0.998 31.239 30.300 -0.099 0.000 1.232 80 R HN 0.268 nan 8.270 nan 0.000 0.424 81 N N 1.724 120.004 118.700 -0.700 0.000 2.513 81 N HA 0.050 4.790 4.740 -0.000 0.000 0.274 81 N C -0.542 174.716 175.510 -0.419 0.000 1.189 81 N CA -0.046 52.431 53.050 -0.955 0.000 0.975 81 N CB 1.299 39.053 38.487 -1.222 0.000 1.157 81 N HN 0.604 nan 8.380 nan 0.000 0.465 82 T N 0.590 114.959 114.554 -0.308 0.000 2.932 82 T HA 0.119 4.469 4.350 -0.000 0.000 0.312 82 T C -0.227 174.405 174.700 -0.114 0.000 1.071 82 T CA -0.418 61.584 62.100 -0.164 0.000 1.128 82 T CB 0.223 69.026 68.868 -0.109 0.000 0.984 82 T HN 0.149 nan 8.240 nan 0.000 0.549 83 V N 5.224 125.099 119.914 -0.064 0.000 2.347 83 V HA 0.366 4.486 4.120 -0.000 0.000 0.280 83 V C 0.413 176.506 176.094 -0.003 0.000 1.021 83 V CA -0.943 61.345 62.300 -0.020 0.000 0.847 83 V CB 0.582 32.408 31.823 0.005 0.000 0.990 83 V HN 1.077 nan 8.190 nan 0.000 0.444 84 c N 4.485 123.089 118.600 0.008 0.000 2.366 84 c HA 0.696 5.266 4.570 -0.000 0.000 0.345 84 c C 0.062 174.158 174.090 0.010 0.000 1.209 84 c CA -0.438 55.891 56.329 0.001 0.000 2.050 84 c CB 1.095 43.602 42.510 -0.006 0.000 2.359 84 c HN 0.899 nan 8.230 nan 0.000 0.527 85 Q N 1.108 120.890 119.800 -0.029 0.000 2.295 85 Q HA 0.339 4.679 4.340 -0.000 0.000 0.268 85 Q C -1.146 174.782 176.000 -0.119 0.000 1.010 85 Q CA -0.402 55.350 55.803 -0.085 0.000 0.856 85 Q CB 1.958 30.647 28.738 -0.082 0.000 1.349 85 Q HN 0.886 nan 8.270 nan 0.000 0.412 86 c N 1.786 120.285 118.600 -0.170 0.000 2.727 86 c HA 0.119 4.689 4.570 -0.000 0.000 0.401 86 c C 0.909 174.918 174.090 -0.135 0.000 1.294 86 c CA -0.069 56.173 56.329 -0.144 0.000 2.134 86 c CB 0.107 42.525 42.510 -0.153 0.000 2.724 86 c HN 0.741 nan 8.230 nan 0.000 0.677 87 E N 0.681 120.823 120.200 -0.097 0.000 2.349 87 E HA 0.104 4.454 4.350 -0.000 0.000 0.262 87 E C 0.115 176.672 176.600 -0.072 0.000 1.088 87 E CA -0.274 56.080 56.400 -0.077 0.000 0.899 87 E CB 0.555 30.221 29.700 -0.055 0.000 1.044 87 E HN 0.664 nan 8.360 nan 0.000 0.420 88 E N 0.560 120.724 120.200 -0.060 0.000 2.442 88 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 88 E C 0.360 176.945 176.600 -0.024 0.000 1.004 88 E CA 1.084 57.456 56.400 -0.046 0.000 0.928 88 E CB 0.299 29.977 29.700 -0.036 0.000 0.937 88 E HN 0.803 nan 8.360 nan 0.000 0.446 89 G N 2.750 111.546 108.800 -0.006 0.000 2.176 89 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 89 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 89 G C 0.176 175.102 174.900 0.042 0.000 0.979 89 G CA 0.585 45.694 45.100 0.015 0.000 0.641 89 G HN 0.862 nan 8.290 nan 0.000 0.530 90 T N -1.816 112.763 114.554 0.042 0.000 2.816 90 T HA 0.861 5.211 4.350 -0.000 0.000 0.299 90 T C -0.411 174.358 174.700 0.115 0.000 1.230 90 T CA -0.174 61.962 62.100 0.060 0.000 1.007 90 T CB 2.710 71.546 68.868 -0.053 0.000 1.289 90 T HN 1.591 nan 8.240 nan 0.000 0.508 91 F N -0.994 118.906 119.950 -0.083 0.000 2.894 91 F HA 0.964 5.491 4.527 -0.000 0.000 0.332 91 F C -0.676 175.078 175.800 -0.077 0.000 1.192 91 F CA -1.591 56.345 58.000 -0.108 0.000 0.980 91 F CB 1.227 40.190 39.000 -0.063 0.000 1.448 91 F HN 0.858 nan 8.300 nan 0.000 0.514 92 R N -0.463 119.978 120.500 -0.098 0.000 2.764 92 R HA 0.610 4.950 4.340 -0.000 0.000 0.270 92 R C -1.750 174.636 176.300 0.143 0.000 1.014 92 R CA -0.829 55.182 56.100 -0.149 0.000 0.904 92 R CB 3.017 33.257 30.300 -0.100 0.000 1.236 92 R HN 0.929 nan 8.270 nan 0.000 0.466 93 E N -0.935 119.325 120.200 0.101 0.000 2.456 93 E HA 0.178 4.528 4.350 -0.000 0.000 0.278 93 E C -0.191 176.468 176.600 0.098 0.000 1.034 93 E CA -0.967 55.537 56.400 0.173 0.000 0.846 93 E CB 0.949 30.800 29.700 0.252 0.000 1.460 93 E HN 0.511 nan 8.360 nan 0.000 0.463 94 E N -0.037 120.222 120.200 0.097 0.000 2.108 94 E HA -0.283 4.067 4.350 -0.000 0.000 0.203 94 E C 0.439 177.065 176.600 0.045 0.000 1.022 94 E CA 2.071 58.509 56.400 0.065 0.000 0.823 94 E CB -0.031 29.704 29.700 0.059 0.000 0.744 94 E HN 0.459 nan 8.360 nan 0.000 0.456 95 D N -0.760 119.668 120.400 0.047 0.000 2.340 95 D HA -0.000 4.640 4.640 -0.000 0.000 0.220 95 D C 0.087 176.394 176.300 0.012 0.000 1.039 95 D CA 0.445 54.463 54.000 0.030 0.000 0.866 95 D CB 0.520 41.342 40.800 0.036 0.000 0.913 95 D HN 0.049 nan 8.370 nan 0.000 0.523 96 S N -0.206 115.494 115.700 0.001 0.000 2.399 96 S HA 0.236 4.705 4.470 -0.000 0.000 0.198 96 S C -1.992 172.577 174.600 -0.052 0.000 1.294 96 S CA -0.817 57.358 58.200 -0.042 0.000 1.237 96 S CB 1.526 64.672 63.200 -0.090 0.000 1.286 96 S HN -0.079 nan 8.310 nan 0.000 0.404 97 P HA 0.110 nan 4.420 nan 0.000 0.240 97 P C 0.921 178.201 177.300 -0.034 0.000 1.190 97 P CA 0.581 63.669 63.100 -0.020 0.000 0.781 97 P CB 0.449 32.148 31.700 -0.000 0.000 0.931 98 E N -0.088 120.087 120.200 -0.041 0.000 2.122 98 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 98 E C 1.268 177.835 176.600 -0.056 0.000 0.977 98 E CA 0.945 57.320 56.400 -0.042 0.000 0.820 98 E CB -0.159 29.521 29.700 -0.035 0.000 0.770 98 E HN 0.072 nan 8.360 nan 0.000 0.462 99 M N -0.392 119.160 119.600 -0.080 0.000 3.859 99 M HA 0.277 4.757 4.480 -0.000 0.000 0.494 99 M C -1.193 175.018 176.300 -0.148 0.000 1.804 99 M CA -0.252 54.991 55.300 -0.095 0.000 0.670 99 M CB -0.205 32.346 32.600 -0.081 0.000 1.466 99 M HN 0.039 nan 8.290 nan 0.000 0.548 100 c N 1.045 119.540 118.600 -0.176 0.000 0.203 100 c HA -0.212 4.358 4.570 -0.000 0.000 0.042 100 c C 0.384 174.285 174.090 -0.314 0.000 0.195 100 c CA 0.352 56.514 56.329 -0.278 0.000 0.518 100 c CB -0.932 41.453 42.510 -0.208 0.000 3.212 100 c HN 0.750 nan 8.230 nan 0.000 1.117 101 R N 0.590 120.787 120.500 -0.505 0.000 2.628 101 R HA 0.466 4.806 4.340 -0.000 0.000 0.288 101 R C -0.461 175.725 176.300 -0.190 0.000 0.980 101 R CA -0.836 55.039 56.100 -0.375 0.000 0.891 101 R CB 1.468 31.493 30.300 -0.458 0.000 1.188 101 R HN 0.681 nan 8.270 nan 0.000 0.450 102 K N 1.326 121.698 120.400 -0.046 0.000 2.494 102 K HA 0.014 4.334 4.320 -0.000 0.000 0.273 102 K C -0.299 176.389 176.600 0.145 0.000 0.970 102 K CA 0.145 56.454 56.287 0.037 0.000 0.963 102 K CB 0.440 32.952 32.500 0.020 0.000 0.913 102 K HN 0.512 nan 8.250 nan 0.000 0.502 117 c N 2.641 121.226 118.600 -0.024 0.000 2.383 117 c HA 0.590 5.160 4.570 -0.000 0.000 0.350 117 c C 0.901 174.981 174.090 -0.017 0.000 1.173 117 c CA 0.096 56.403 56.329 -0.036 0.000 1.645 117 c CB -1.941 40.561 42.510 -0.013 0.000 2.221 117 c HN 0.507 nan 8.230 nan 0.000 0.528 118 T N 3.838 118.387 114.554 -0.009 0.000 2.912 118 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 118 T C -1.804 172.845 174.700 -0.085 0.000 0.989 118 T CA -1.478 60.628 62.100 0.011 0.000 0.995 118 T CB 1.341 70.332 68.868 0.206 0.000 1.077 118 T HN 0.369 nan 8.240 nan 0.000 0.531 119 P HA 0.064 nan 4.420 nan 0.000 0.228 119 P C 0.517 177.539 177.300 -0.463 0.000 1.151 119 P CA 0.739 63.510 63.100 -0.548 0.000 0.770 119 P CB 0.058 31.130 31.700 -1.046 0.000 0.786 120 W N -0.451 120.919 121.300 0.117 0.000 3.008 120 W HA 0.354 5.014 4.660 0.000 0.000 0.355 120 W C 0.501 177.068 176.519 0.081 0.000 1.095 120 W CA -0.003 57.417 57.345 0.124 0.000 1.738 120 W CB -0.003 29.493 29.460 0.061 0.000 1.091 120 W HN -0.009 nan 8.180 nan 0.000 0.574 121 S N -0.463 115.277 115.700 0.067 0.000 2.587 121 S HA 0.273 4.743 4.470 -0.000 0.000 0.269 121 S C -1.288 172.860 174.600 -0.753 0.000 1.154 121 S CA -0.646 57.341 58.200 -0.355 0.000 0.824 121 S CB 2.696 65.825 63.200 -0.118 0.000 1.118 121 S HN -0.161 nan 8.310 nan 0.000 0.462 122 D N 0.814 120.608 120.400 -1.010 0.000 2.377 122 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 122 D C 0.969 177.091 176.300 -0.296 0.000 1.196 122 D CA -0.517 53.050 54.000 -0.722 0.000 0.962 122 D CB 0.510 40.976 40.800 -0.555 0.000 1.127 122 D HN 0.715 nan 8.370 nan 0.000 0.471 123 I N 0.000 120.469 120.570 -0.168 0.000 2.984 123 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 123 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 123 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 123 I HN 0.000 nan 8.210 nan 0.000 0.494