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 1rew_1_D DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDDQGET TLASGcMKYE DATA SEQUENCE GSDFQcKDSP KAQLRRTIEc cRTNLcNQYL QPTLPPVVI 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.735 174.700 0.059 0.000 1.109 32 T CA 0.000 62.122 62.100 0.036 0.000 1.349 32 T CB 0.000 68.878 68.868 0.017 0.000 0.612 33 L N 3.375 124.632 121.223 0.057 0.000 2.461 33 L HA 0.416 4.756 4.340 0.000 0.000 0.272 33 L C -1.550 175.399 176.870 0.131 0.000 1.197 33 L CA -1.769 53.114 54.840 0.072 0.000 0.836 33 L CB 0.322 42.414 42.059 0.054 0.000 1.105 33 L HN 0.551 nan 8.230 nan 0.000 0.477 34 P HA -0.043 nan 4.420 nan 0.000 0.268 34 P C -0.396 176.956 177.300 0.087 0.000 1.204 34 P CA 0.232 63.352 63.100 0.034 0.000 0.768 34 P CB 0.427 32.115 31.700 -0.020 0.000 0.842 35 F N 0.974 120.894 119.950 -0.050 0.000 2.925 35 F HA 0.431 4.958 4.527 0.000 0.000 0.355 35 F C -0.547 175.224 175.800 -0.048 0.000 1.073 35 F CA -0.696 57.274 58.000 -0.051 0.000 1.127 35 F CB 0.122 39.082 39.000 -0.068 0.000 1.123 35 F HN 0.030 nan 8.300 nan 0.000 0.551 36 L N 2.518 123.323 121.223 -0.696 0.000 2.346 36 L HA 0.567 4.907 4.340 0.000 0.000 0.276 36 L C -0.592 176.108 176.870 -0.283 0.000 1.006 36 L CA -0.933 53.564 54.840 -0.571 0.000 0.817 36 L CB 1.729 43.249 42.059 -0.898 0.000 1.272 36 L HN 0.170 nan 8.230 nan 0.000 0.421 37 K N 3.987 124.289 120.400 -0.164 0.000 2.206 37 K HA 0.696 5.016 4.320 0.000 0.000 0.264 37 K C -1.583 174.962 176.600 -0.092 0.000 0.967 37 K CA -0.461 55.763 56.287 -0.105 0.000 0.844 37 K CB 1.052 33.514 32.500 -0.063 0.000 1.099 37 K HN 0.759 nan 8.250 nan 0.000 0.441 38 c N 2.629 121.180 118.600 -0.082 0.000 2.889 38 c HA 0.340 4.910 4.570 0.000 0.000 0.307 38 c C -0.778 173.291 174.090 -0.035 0.000 1.251 38 c CA -1.136 55.152 56.329 -0.068 0.000 1.593 38 c CB 0.811 43.260 42.510 -0.101 0.000 2.104 38 c HN 0.897 nan 8.230 nan 0.000 0.476 39 Y N 1.221 121.427 120.300 -0.156 0.000 2.326 39 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 39 Y C 0.539 176.340 175.900 -0.165 0.000 1.240 39 Y CA 0.164 58.175 58.100 -0.150 0.000 1.365 39 Y CB 0.583 38.942 38.460 -0.168 0.000 1.289 39 Y HN 0.950 nan 8.280 nan 0.000 0.548 40 c N 2.751 120.911 118.600 -0.735 0.000 2.698 40 c HA 0.831 5.401 4.570 0.000 0.000 0.309 40 c C -0.731 172.992 174.090 -0.612 0.000 1.186 40 c CA -0.882 55.138 56.329 -0.516 0.000 1.474 40 c CB 0.991 43.331 42.510 -0.284 0.000 2.020 40 c HN 0.838 nan 8.230 nan 0.000 0.474 41 S N 1.048 116.576 115.700 -0.286 0.000 2.653 41 S HA 0.598 5.068 4.470 0.000 0.000 0.268 41 S C 0.575 175.145 174.600 -0.050 0.000 1.153 41 S CA 0.990 59.094 58.200 -0.161 0.000 1.036 41 S CB 0.521 63.705 63.200 -0.027 0.000 1.103 41 S HN 2.962 nan 8.310 nan 0.000 0.466 42 G N 3.962 112.710 108.800 -0.087 0.000 2.304 42 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 42 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 42 G C 0.343 175.058 174.900 -0.308 0.000 1.014 42 G CA 0.554 45.557 45.100 -0.162 0.000 0.619 42 G HN 0.787 nan 8.290 nan 0.000 0.525 43 H N -0.316 118.758 119.070 0.005 0.000 2.567 43 H HA 0.325 4.881 4.556 0.000 0.000 0.267 43 H C 0.734 176.058 175.328 -0.006 0.000 1.148 43 H CA -0.081 55.998 56.048 0.051 0.000 1.031 43 H CB -0.077 29.801 29.762 0.194 0.000 1.691 43 H HN 0.397 nan 8.280 nan 0.000 0.588 44 c N 4.394 123.003 118.600 0.014 0.000 2.662 44 c HA 0.114 4.684 4.570 0.000 0.000 0.420 44 c C -1.099 172.992 174.090 0.002 0.000 1.314 44 c CA -0.809 55.502 56.329 -0.030 0.000 1.963 44 c CB 0.512 42.972 42.510 -0.083 0.000 2.686 44 c HN 0.406 nan 8.230 nan 0.000 0.609 45 P HA 0.131 nan 4.420 nan 0.000 0.272 45 P C 0.085 177.381 177.300 -0.007 0.000 1.240 45 P CA 0.062 63.166 63.100 0.007 0.000 0.791 45 P CB 0.558 32.261 31.700 0.005 0.000 0.978 46 D N -0.433 119.966 120.400 -0.002 0.000 2.311 46 D HA -0.148 4.492 4.640 0.000 0.000 0.212 46 D C 0.170 176.463 176.300 -0.011 0.000 0.972 46 D CA 1.173 55.169 54.000 -0.007 0.000 0.887 46 D CB -0.153 40.646 40.800 -0.002 0.000 0.915 46 D HN 0.441 nan 8.370 nan 0.000 0.497 47 D N -1.046 119.347 120.400 -0.012 0.000 2.957 47 D HA 0.307 4.947 4.640 0.000 0.000 0.352 47 D C -0.277 176.011 176.300 -0.021 0.000 1.352 47 D CA -0.583 53.408 54.000 -0.014 0.000 0.831 47 D CB -0.199 40.596 40.800 -0.009 0.000 1.147 47 D HN 0.026 nan 8.370 nan 0.000 0.467 48 A N 0.469 123.271 122.820 -0.031 0.000 2.386 48 A HA 0.592 4.912 4.320 0.000 0.000 0.248 48 A C -0.013 177.547 177.584 -0.040 0.000 1.082 48 A CA -0.371 51.639 52.037 -0.045 0.000 0.789 48 A CB 0.153 19.112 19.000 -0.069 0.000 1.025 48 A HN 0.409 nan 8.150 nan 0.000 0.490 49 I N -0.333 120.212 120.570 -0.041 0.000 2.608 49 I HA 0.340 4.510 4.170 0.000 0.000 0.295 49 I C 0.119 176.218 176.117 -0.029 0.000 1.049 49 I CA -0.941 60.342 61.300 -0.029 0.000 1.063 49 I CB 1.340 39.329 38.000 -0.019 0.000 1.248 49 I HN 0.595 nan 8.210 nan 0.000 0.424 50 N N 3.892 122.582 118.700 -0.016 0.000 2.712 50 N HA -0.319 4.421 4.740 0.000 0.000 0.261 50 N C -0.177 175.326 175.510 -0.011 0.000 0.950 50 N CA 1.334 54.382 53.050 -0.004 0.000 0.821 50 N CB -1.056 37.439 38.487 0.013 0.000 0.919 50 N HN 0.929 nan 8.380 nan 0.000 0.551 51 N N -2.341 116.319 118.700 -0.067 0.000 2.776 51 N HA -0.179 4.561 4.740 0.000 0.000 0.249 51 N C -0.566 174.804 175.510 -0.233 0.000 1.111 51 N CA 1.528 54.469 53.050 -0.182 0.000 0.711 51 N CB -0.746 37.615 38.487 -0.210 0.000 1.065 51 N HN 0.722 nan 8.380 nan 0.000 0.556 52 T N -3.287 111.190 114.554 -0.129 0.000 2.901 52 T HA 0.844 5.194 4.350 0.000 0.000 0.293 52 T C 0.155 174.797 174.700 -0.096 0.000 1.084 52 T CA -0.319 61.717 62.100 -0.107 0.000 1.008 52 T CB 2.246 71.088 68.868 -0.043 0.000 1.170 52 T HN 0.476 nan 8.240 nan 0.000 0.509 53 c N 0.603 119.150 118.600 -0.089 0.000 3.171 53 c HA 0.914 5.484 4.570 0.000 0.000 0.308 53 c C -0.440 173.608 174.090 -0.071 0.000 1.334 53 c CA -1.342 54.944 56.329 -0.071 0.000 1.473 53 c CB 0.287 42.755 42.510 -0.069 0.000 1.866 53 c HN 1.299 nan 8.230 nan 0.000 0.465 54 I N -0.141 120.392 120.570 -0.062 0.000 2.693 54 I HA 0.904 5.074 4.170 0.000 0.000 0.303 54 I C -0.353 175.712 176.117 -0.086 0.000 1.025 54 I CA -0.200 61.049 61.300 -0.084 0.000 1.086 54 I CB 2.130 40.090 38.000 -0.066 0.000 1.268 54 I HN 0.959 nan 8.210 nan 0.000 0.440 55 T N 1.473 115.936 114.554 -0.152 0.000 2.802 55 T HA 0.262 4.612 4.350 0.000 0.000 0.311 55 T C -0.266 174.281 174.700 -0.254 0.000 1.405 55 T CA -0.512 61.507 62.100 -0.135 0.000 1.016 55 T CB 1.478 70.294 68.868 -0.087 0.000 1.352 55 T HN 0.919 nan 8.240 nan 0.000 0.498 56 N N 0.665 119.295 118.700 -0.117 0.000 2.280 56 N HA 0.260 5.000 4.740 0.000 0.000 0.192 56 N C 1.001 176.472 175.510 -0.065 0.000 1.109 56 N CA 0.656 53.670 53.050 -0.060 0.000 0.855 56 N CB 0.310 38.861 38.487 0.107 0.000 0.974 56 N HN 0.606 nan 8.380 nan 0.000 0.482 57 G N -0.596 108.158 108.800 -0.077 0.000 2.583 57 G HA2 0.258 4.218 3.960 0.000 0.000 0.214 57 G HA3 0.258 4.218 3.960 0.000 0.000 0.214 57 G C -0.368 174.354 174.900 -0.296 0.000 2.072 57 G CA -0.241 44.879 45.100 0.032 0.000 0.745 57 G HN 0.350 nan 8.290 nan 0.000 0.762 58 H N -1.651 117.469 119.070 0.084 0.000 2.980 58 H HA 0.377 4.933 4.556 0.000 0.000 0.367 58 H C -1.040 174.327 175.328 0.065 0.000 1.206 58 H CA -0.834 55.257 56.048 0.072 0.000 1.126 58 H CB 1.634 31.471 29.762 0.124 0.000 1.838 58 H HN 0.357 nan 8.280 nan 0.000 0.552 59 c N 2.483 121.177 118.600 0.156 0.000 2.466 59 c HA 0.449 5.019 4.570 0.000 0.000 0.379 59 c C 0.127 174.313 174.090 0.161 0.000 1.251 59 c CA -0.515 55.853 56.329 0.066 0.000 2.263 59 c CB -1.328 41.177 42.510 -0.008 0.000 2.511 59 c HN 0.601 nan 8.230 nan 0.000 0.573 60 F N 0.528 120.494 119.950 0.027 0.000 2.603 60 F HA 0.877 5.404 4.527 0.000 0.000 0.317 60 F C -0.338 175.477 175.800 0.026 0.000 1.066 60 F CA -1.134 56.872 58.000 0.010 0.000 0.941 60 F CB 1.072 40.053 39.000 -0.032 0.000 1.291 60 F HN 0.664 nan 8.300 nan 0.000 0.472 61 A N 2.970 125.905 122.820 0.192 0.000 2.414 61 A HA 0.820 5.140 4.320 0.000 0.000 0.306 61 A C -1.725 176.026 177.584 0.278 0.000 1.054 61 A CA -0.817 51.312 52.037 0.154 0.000 0.724 61 A CB 1.474 20.525 19.000 0.085 0.000 1.267 61 A HN 1.114 nan 8.150 nan 0.000 0.418 62 I N 2.411 123.148 120.570 0.280 0.000 2.569 62 I HA 0.604 4.774 4.170 0.000 0.000 0.290 62 I C -1.523 174.688 176.117 0.155 0.000 1.088 62 I CA -0.989 60.438 61.300 0.210 0.000 1.047 62 I CB 1.313 39.442 38.000 0.215 0.000 1.237 62 I HN 0.736 nan 8.210 nan 0.000 0.421 63 I N 8.059 128.693 120.570 0.107 0.000 2.359 63 I HA 0.427 4.597 4.170 0.000 0.000 0.294 63 I C -0.848 175.311 176.117 0.070 0.000 0.987 63 I CA 0.096 61.446 61.300 0.084 0.000 1.225 63 I CB 0.888 38.927 38.000 0.065 0.000 1.366 63 I HN 0.689 nan 8.210 nan 0.000 0.466 64 E N 5.905 126.145 120.200 0.066 0.000 2.356 64 E HA 0.375 4.725 4.350 0.000 0.000 0.275 64 E C -1.652 174.973 176.600 0.041 0.000 0.904 64 E CA -0.955 55.476 56.400 0.052 0.000 0.757 64 E CB 1.913 31.649 29.700 0.060 0.000 1.232 64 E HN 0.568 nan 8.360 nan 0.000 0.442 65 E N 2.658 122.876 120.200 0.031 0.000 2.145 65 E HA 0.149 4.499 4.350 0.000 0.000 0.270 65 E C -0.961 175.651 176.600 0.021 0.000 0.906 65 E CA -0.690 55.725 56.400 0.024 0.000 0.761 65 E CB 1.023 30.735 29.700 0.020 0.000 1.116 65 E HN 0.586 nan 8.360 nan 0.000 0.408 66 D N 2.925 123.337 120.400 0.019 0.000 2.447 66 D HA 0.020 4.660 4.640 0.000 0.000 0.265 66 D C 0.538 176.845 176.300 0.011 0.000 1.250 66 D CA -0.259 53.750 54.000 0.015 0.000 1.046 66 D CB 0.431 41.240 40.800 0.015 0.000 1.095 66 D HN 0.314 nan 8.370 nan 0.000 0.555 67 D N -1.321 119.085 120.400 0.009 0.000 2.191 67 D HA -0.175 4.465 4.640 0.000 0.000 0.195 67 D C 1.349 177.653 176.300 0.006 0.000 1.003 67 D CA 1.444 55.448 54.000 0.006 0.000 0.867 67 D CB 0.043 40.846 40.800 0.005 0.000 0.926 67 D HN 0.336 nan 8.370 nan 0.000 0.450 68 Q N -1.474 118.330 119.800 0.007 0.000 2.247 68 Q HA 0.310 4.650 4.340 0.000 0.000 0.204 68 Q C 1.266 177.271 176.000 0.008 0.000 0.872 68 Q CA 0.579 56.386 55.803 0.007 0.000 0.951 68 Q CB 1.135 29.877 28.738 0.006 0.000 1.099 68 Q HN 0.319 nan 8.270 nan 0.000 0.501 69 G N 1.935 110.741 108.800 0.009 0.000 2.141 69 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 69 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 69 G C -0.034 174.873 174.900 0.012 0.000 0.982 69 G CA 0.395 45.501 45.100 0.010 0.000 0.662 69 G HN 0.335 nan 8.290 nan 0.000 0.527 70 E N 1.609 121.817 120.200 0.013 0.000 2.200 70 E HA 0.578 4.929 4.350 0.000 0.000 0.283 70 E C 0.627 177.238 176.600 0.019 0.000 1.015 70 E CA 0.181 56.589 56.400 0.014 0.000 0.819 70 E CB 0.565 30.273 29.700 0.013 0.000 1.081 70 E HN 0.494 nan 8.360 nan 0.000 0.397 71 T N 1.865 116.432 114.554 0.021 0.000 2.829 71 T HA 0.675 5.025 4.350 0.000 0.000 0.282 71 T C -0.035 174.684 174.700 0.032 0.000 0.990 71 T CA -0.554 61.563 62.100 0.028 0.000 1.028 71 T CB 1.296 70.181 68.868 0.028 0.000 0.951 71 T HN 0.490 nan 8.240 nan 0.000 0.460 72 T N 0.931 115.510 114.554 0.042 0.000 2.906 72 T HA 0.697 5.047 4.350 0.000 0.000 0.295 72 T C -1.061 173.680 174.700 0.068 0.000 1.075 72 T CA -1.028 61.101 62.100 0.049 0.000 1.005 72 T CB 1.671 70.565 68.868 0.043 0.000 1.136 72 T HN 0.692 nan 8.240 nan 0.000 0.498 73 L N 1.423 122.691 121.223 0.076 0.000 2.362 73 L HA 0.922 5.262 4.340 0.000 0.000 0.275 73 L C -0.579 176.363 176.870 0.120 0.000 0.998 73 L CA -0.544 54.355 54.840 0.099 0.000 0.820 73 L CB 1.109 43.221 42.059 0.088 0.000 1.270 73 L HN 1.247 nan 8.230 nan 0.000 0.415 74 A N 2.757 125.678 122.820 0.170 0.000 2.569 74 A HA 0.988 5.308 4.320 0.000 0.000 0.290 74 A C -1.133 176.576 177.584 0.208 0.000 1.136 74 A CA 0.084 52.249 52.037 0.212 0.000 0.710 74 A CB 1.763 20.945 19.000 0.304 0.000 1.303 74 A HN 1.071 nan 8.150 nan 0.000 0.413 75 S N -1.264 114.496 115.700 0.099 0.000 2.588 75 S HA 0.946 5.416 4.470 0.000 0.000 0.269 75 S C -0.205 174.019 174.600 -0.627 0.000 1.157 75 S CA 0.003 58.003 58.200 -0.333 0.000 0.824 75 S CB 1.120 64.258 63.200 -0.104 0.000 1.126 75 S HN 2.645 nan 8.310 nan 0.000 0.464 76 G N -0.665 107.355 108.800 -1.301 0.000 2.356 76 G HA2 0.465 4.425 3.960 0.000 0.000 0.281 76 G HA3 0.465 4.425 3.960 0.000 0.000 0.281 76 G C -1.665 172.862 174.900 -0.621 0.000 1.246 76 G CA -0.097 44.540 45.100 -0.771 0.000 0.889 76 G HN 1.129 nan 8.290 nan 0.000 0.486 77 c N 0.561 119.113 118.600 -0.080 0.000 2.382 77 c HA 0.854 5.424 4.570 0.000 0.000 0.327 77 c C 0.277 174.550 174.090 0.305 0.000 1.250 77 c CA -0.284 56.100 56.329 0.092 0.000 1.707 77 c CB 0.525 43.049 42.510 0.023 0.000 2.272 77 c HN 0.755 nan 8.230 nan 0.000 0.506 78 M N 4.466 124.244 119.600 0.297 0.000 2.253 78 M HA 0.386 4.866 4.480 0.000 0.000 0.314 78 M C -0.213 176.200 176.300 0.187 0.000 1.019 78 M CA -0.369 55.065 55.300 0.222 0.000 0.932 78 M CB 1.136 33.854 32.600 0.196 0.000 1.606 78 M HN 0.874 nan 8.290 nan 0.000 0.430 79 K N 2.910 123.392 120.400 0.136 0.000 2.276 79 K HA -0.002 4.318 4.320 0.000 0.000 0.259 79 K C -0.058 176.674 176.600 0.220 0.000 1.001 79 K CA -0.246 56.130 56.287 0.148 0.000 0.927 79 K CB 0.639 33.203 32.500 0.106 0.000 0.969 79 K HN 0.706 nan 8.250 nan 0.000 0.490 80 Y N 1.230 121.579 120.300 0.082 0.000 2.145 80 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 80 Y C 0.549 176.496 175.900 0.077 0.000 1.145 80 Y CA 1.504 59.665 58.100 0.101 0.000 1.148 80 Y CB -0.185 38.316 38.460 0.070 0.000 0.981 80 Y HN 0.831 nan 8.280 nan 0.000 0.507 81 E N -0.280 119.958 120.200 0.062 0.000 2.417 81 E HA 0.219 4.569 4.350 0.000 0.000 0.261 81 E C 1.029 177.603 176.600 -0.043 0.000 1.000 81 E CA 0.841 57.221 56.400 -0.033 0.000 0.919 81 E CB -0.241 29.480 29.700 0.036 0.000 0.955 81 E HN 0.629 nan 8.360 nan 0.000 0.455 82 G N 3.088 111.820 108.800 -0.113 0.000 2.184 82 G HA2 -0.387 3.573 3.960 0.000 0.000 0.264 82 G HA3 -0.387 3.573 3.960 0.000 0.000 0.264 82 G C 0.953 175.788 174.900 -0.109 0.000 0.975 82 G CA 0.864 45.944 45.100 -0.033 0.000 0.642 82 G HN 0.743 nan 8.290 nan 0.000 0.536 83 S N 0.900 116.491 115.700 -0.183 0.000 2.423 83 S HA -0.091 4.379 4.470 0.000 0.000 0.231 83 S C 1.957 176.391 174.600 -0.276 0.000 1.014 83 S CA 1.748 59.845 58.200 -0.172 0.000 0.965 83 S CB -0.290 62.894 63.200 -0.027 0.000 0.785 83 S HN 0.663 nan 8.310 nan 0.000 0.495 84 D N 1.803 121.969 120.400 -0.391 0.000 2.123 84 D HA -0.151 4.489 4.640 0.000 0.000 0.196 84 D C 1.471 177.610 176.300 -0.269 0.000 0.992 84 D CA 1.009 54.784 54.000 -0.376 0.000 0.833 84 D CB -0.990 39.544 40.800 -0.442 0.000 0.954 84 D HN 0.473 nan 8.370 nan 0.000 0.455 85 F N 1.117 121.002 119.950 -0.109 0.000 2.102 85 F HA -0.061 4.466 4.527 0.000 0.000 0.298 85 F C 2.725 178.460 175.800 -0.108 0.000 1.105 85 F CA 1.071 59.016 58.000 -0.093 0.000 1.239 85 F CB -0.931 38.020 39.000 -0.081 0.000 0.991 85 F HN 0.002 nan 8.300 nan 0.000 0.474 86 Q N -1.071 118.755 119.800 0.044 0.000 2.123 86 Q HA -0.132 4.208 4.340 0.000 0.000 0.199 86 Q C 2.399 178.330 176.000 -0.116 0.000 0.966 86 Q CA 1.609 57.375 55.803 -0.061 0.000 0.845 86 Q CB -0.654 28.007 28.738 -0.128 0.000 0.907 86 Q HN 0.407 nan 8.270 nan 0.000 0.439 87 c N 0.780 119.291 118.600 -0.149 0.000 2.432 87 c HA -0.068 4.502 4.570 0.000 0.000 0.280 87 c C 2.569 176.607 174.090 -0.087 0.000 1.353 87 c CA 0.682 56.921 56.329 -0.150 0.000 1.766 87 c CB -0.506 41.858 42.510 -0.242 0.000 1.924 87 c HN 0.419 nan 8.230 nan 0.000 0.509 88 K N 0.910 121.273 120.400 -0.062 0.000 2.076 88 K HA 0.021 4.341 4.320 0.000 0.000 0.204 88 K C 0.481 177.073 176.600 -0.013 0.000 1.051 88 K CA 1.457 57.728 56.287 -0.026 0.000 0.949 88 K CB -0.108 32.391 32.500 -0.003 0.000 0.726 88 K HN 0.398 nan 8.250 nan 0.000 0.443 89 D N -1.521 118.873 120.400 -0.010 0.000 9.601 89 D HA -0.206 4.435 4.640 0.000 0.000 0.351 89 D C -1.302 174.997 176.300 -0.002 0.000 2.917 89 D CA 1.180 55.172 54.000 -0.014 0.000 2.218 89 D CB -0.907 39.877 40.800 -0.026 0.000 1.166 89 D HN 0.155 nan 8.370 nan 0.000 1.105 90 S N 0.064 115.758 115.700 -0.010 0.000 2.451 90 S HA 0.656 5.126 4.470 0.000 0.000 0.301 90 S C -1.600 172.996 174.600 -0.007 0.000 1.116 90 S CA -0.648 57.547 58.200 -0.009 0.000 1.093 90 S CB 1.671 64.861 63.200 -0.017 0.000 1.017 90 S HN 0.356 nan 8.310 nan 0.000 0.482 91 P HA 0.049 nan 4.420 nan 0.000 0.237 91 P C 0.327 177.625 177.300 -0.003 0.000 1.178 91 P CA 0.566 63.665 63.100 -0.002 0.000 0.766 91 P CB 0.153 31.853 31.700 0.000 0.000 0.876 92 K N -0.257 120.139 120.400 -0.007 0.000 2.417 92 K HA 0.263 4.584 4.320 0.000 0.000 0.196 92 K C 0.957 177.552 176.600 -0.009 0.000 1.023 92 K CA -0.221 56.061 56.287 -0.008 0.000 1.122 92 K CB 0.158 32.652 32.500 -0.010 0.000 0.850 92 K HN 0.047 nan 8.250 nan 0.000 0.521 93 A N 1.730 124.545 122.820 -0.009 0.000 2.565 93 A HA -0.086 4.234 4.320 0.000 0.000 0.237 93 A C 1.260 178.840 177.584 -0.005 0.000 1.053 93 A CA 0.220 52.252 52.037 -0.009 0.000 0.755 93 A CB 0.270 19.265 19.000 -0.008 0.000 0.980 93 A HN 0.319 nan 8.150 nan 0.000 0.506 94 Q N 0.834 120.631 119.800 -0.005 0.000 2.124 94 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 94 Q C -0.042 175.959 176.000 0.000 0.000 0.977 94 Q CA 0.840 56.642 55.803 -0.003 0.000 0.850 94 Q CB -0.236 28.500 28.738 -0.004 0.000 0.901 94 Q HN 0.740 nan 8.270 nan 0.000 0.429 95 L N 1.182 122.407 121.223 0.002 0.000 2.334 95 L HA 0.317 4.658 4.340 0.000 0.000 0.275 95 L C 0.086 176.961 176.870 0.008 0.000 1.036 95 L CA -0.765 54.079 54.840 0.006 0.000 0.807 95 L CB 1.260 43.324 42.059 0.009 0.000 1.231 95 L HN -0.007 nan 8.230 nan 0.000 0.438 96 R N 3.341 123.847 120.500 0.010 0.000 2.484 96 R HA 0.264 4.604 4.340 0.000 0.000 0.293 96 R C -0.473 175.838 176.300 0.018 0.000 1.023 96 R CA 0.024 56.132 56.100 0.013 0.000 1.037 96 R CB 0.247 30.555 30.300 0.014 0.000 0.951 96 R HN 0.645 nan 8.270 nan 0.000 0.418 97 R N 0.049 120.560 120.500 0.018 0.000 2.664 97 R HA 0.375 4.715 4.340 0.000 0.000 0.266 97 R C -1.599 174.714 176.300 0.022 0.000 1.046 97 R CA -0.903 55.211 56.100 0.024 0.000 0.885 97 R CB 1.590 31.904 30.300 0.023 0.000 1.254 97 R HN 0.328 nan 8.270 nan 0.000 0.465 98 T N 3.095 117.668 114.554 0.032 0.000 2.881 98 T HA 0.416 4.766 4.350 0.000 0.000 0.291 98 T C -0.775 173.952 174.700 0.044 0.000 0.990 98 T CA -0.623 61.496 62.100 0.031 0.000 0.976 98 T CB 1.007 69.894 68.868 0.033 0.000 0.970 98 T HN 0.550 nan 8.240 nan 0.000 0.438 99 I N 2.674 123.261 120.570 0.028 0.000 2.460 99 I HA 0.549 4.719 4.170 0.000 0.000 0.298 99 I C -0.627 175.517 176.117 0.046 0.000 0.989 99 I CA -0.531 60.795 61.300 0.043 0.000 1.173 99 I CB 1.123 39.107 38.000 -0.026 0.000 1.338 99 I HN 0.573 nan 8.210 nan 0.000 0.456 100 E N 6.179 126.431 120.200 0.087 0.000 2.272 100 E HA 0.428 4.778 4.350 0.000 0.000 0.269 100 E C -1.559 175.105 176.600 0.106 0.000 0.877 100 E CA -0.759 55.684 56.400 0.072 0.000 0.755 100 E CB 2.178 31.919 29.700 0.068 0.000 1.192 100 E HN 0.540 nan 8.360 nan 0.000 0.422 101 c N 1.675 120.319 118.600 0.072 0.000 2.562 101 c HA 0.794 5.364 4.570 0.000 0.000 0.332 101 c C 0.011 174.176 174.090 0.125 0.000 1.201 101 c CA -0.603 55.789 56.329 0.105 0.000 1.803 101 c CB 0.090 42.589 42.510 -0.019 0.000 2.328 101 c HN 0.971 nan 8.230 nan 0.000 0.500 102 c N 0.924 119.629 118.600 0.175 0.000 3.321 102 c HA 0.819 5.389 4.570 0.000 0.000 0.329 102 c C -0.304 173.878 174.090 0.154 0.000 1.394 102 c CA -0.743 55.675 56.329 0.148 0.000 1.291 102 c CB 1.468 44.028 42.510 0.083 0.000 1.606 102 c HN 1.020 nan 8.230 nan 0.000 0.463 103 R N 0.277 120.841 120.500 0.106 0.000 2.615 103 R HA 0.343 4.683 4.340 0.000 0.000 0.448 103 R C 0.140 176.471 176.300 0.052 0.000 1.009 103 R CA 0.408 56.544 56.100 0.060 0.000 1.111 103 R CB 0.571 30.918 30.300 0.078 0.000 1.461 103 R HN 1.025 nan 8.270 nan 0.000 0.587 104 T N -2.061 112.514 114.554 0.035 0.000 2.945 104 T HA 0.387 4.737 4.350 0.000 0.000 0.286 104 T C 0.104 174.798 174.700 -0.010 0.000 1.025 104 T CA -0.945 61.169 62.100 0.024 0.000 1.039 104 T CB 1.306 70.188 68.868 0.023 0.000 1.068 104 T HN -0.062 nan 8.240 nan 0.000 0.497 105 N N 1.813 120.504 118.700 -0.015 0.000 2.294 105 N HA 0.008 4.748 4.740 0.000 0.000 0.263 105 N C 0.971 176.452 175.510 -0.047 0.000 1.281 105 N CA 0.302 53.328 53.050 -0.039 0.000 0.846 105 N CB -0.309 38.163 38.487 -0.026 0.000 1.061 105 N HN 0.823 nan 8.380 nan 0.000 0.478 106 L N -0.096 121.092 121.223 -0.059 0.000 4.496 106 L HA -0.350 3.990 4.340 0.000 0.000 0.419 106 L C 1.739 178.546 176.870 -0.104 0.000 1.139 106 L CA 0.424 55.219 54.840 -0.076 0.000 0.975 106 L CB -2.354 39.651 42.059 -0.091 0.000 2.099 106 L HN 0.754 nan 8.230 nan 0.000 0.818 107 c N -0.973 117.589 118.600 -0.064 0.000 2.419 107 c HA -0.043 4.527 4.570 0.000 0.000 0.283 107 c C 2.247 176.301 174.090 -0.060 0.000 1.373 107 c CA 0.801 57.100 56.329 -0.050 0.000 1.781 107 c CB -1.151 41.353 42.510 -0.008 0.000 1.886 107 c HN 0.842 nan 8.230 nan 0.000 0.520 108 N N 0.957 119.618 118.700 -0.065 0.000 2.398 108 N HA -0.075 4.665 4.740 0.000 0.000 0.188 108 N C 1.485 176.919 175.510 -0.127 0.000 1.122 108 N CA 0.652 53.667 53.050 -0.058 0.000 0.866 108 N CB -0.811 37.646 38.487 -0.051 0.000 0.970 108 N HN 0.731 nan 8.380 nan 0.000 0.462 109 Q N -0.339 119.291 119.800 -0.284 0.000 2.065 109 Q HA -0.205 4.135 4.340 0.000 0.000 0.213 109 Q C 0.167 175.790 176.000 -0.628 0.000 1.012 109 Q CA 2.091 57.482 55.803 -0.686 0.000 0.876 109 Q CB -0.142 27.982 28.738 -1.023 0.000 0.954 109 Q HN 0.549 nan 8.270 nan 0.000 0.413 110 Y N -1.416 118.793 120.300 -0.151 0.000 2.706 110 Y HA 0.265 4.815 4.550 0.000 0.000 0.255 110 Y C -0.639 175.226 175.900 -0.058 0.000 1.163 110 Y CA -0.919 57.112 58.100 -0.115 0.000 1.174 110 Y CB 0.414 38.816 38.460 -0.097 0.000 1.200 110 Y HN 0.082 nan 8.280 nan 0.000 0.544 111 L N 1.858 123.113 121.223 0.054 0.000 2.500 111 L HA 0.179 4.519 4.340 0.000 0.000 0.272 111 L C 0.060 176.968 176.870 0.063 0.000 1.149 111 L CA 0.432 55.304 54.840 0.053 0.000 0.897 111 L CB 0.502 42.581 42.059 0.035 0.000 1.178 111 L HN 0.320 nan 8.230 nan 0.000 0.473 112 Q N 5.718 125.555 119.800 0.061 0.000 2.771 112 Q HA 0.408 4.748 4.340 0.000 0.000 0.247 112 Q C -2.202 173.828 176.000 0.050 0.000 0.986 112 Q CA -1.639 54.197 55.803 0.057 0.000 0.713 112 Q CB 1.101 29.867 28.738 0.048 0.000 1.241 112 Q HN 0.502 nan 8.270 nan 0.000 0.488 113 P HA -0.004 nan 4.420 nan 0.000 0.270 113 P C -0.775 176.549 177.300 0.040 0.000 1.221 113 P CA 0.048 63.177 63.100 0.049 0.000 0.788 113 P CB 0.641 32.376 31.700 0.058 0.000 0.904 114 T N 1.349 115.922 114.554 0.033 0.000 2.824 114 T HA 0.405 4.755 4.350 0.000 0.000 0.280 114 T C 0.308 175.024 174.700 0.026 0.000 0.995 114 T CA -0.555 61.562 62.100 0.027 0.000 1.009 114 T CB 0.367 69.249 68.868 0.022 0.000 0.955 114 T HN 0.167 nan 8.240 nan 0.000 0.452 115 L N 4.885 126.123 121.223 0.024 0.000 2.452 115 L HA 0.297 4.637 4.340 0.000 0.000 0.267 115 L C -1.545 175.336 176.870 0.018 0.000 1.188 115 L CA -1.786 53.067 54.840 0.023 0.000 0.821 115 L CB 0.332 42.404 42.059 0.022 0.000 1.102 115 L HN 0.400 nan 8.230 nan 0.000 0.470 116 P HA 0.168 nan 4.420 nan 0.000 0.271 116 P C -2.539 174.768 177.300 0.011 0.000 1.216 116 P CA -1.233 61.874 63.100 0.012 0.000 0.776 116 P CB -0.167 31.539 31.700 0.010 0.000 0.881 117 P HA -0.053 nan 4.420 nan 0.000 0.266 117 P C -0.147 177.158 177.300 0.008 0.000 1.186 117 P CA 0.157 63.262 63.100 0.009 0.000 0.767 117 P CB 0.206 31.910 31.700 0.007 0.000 0.820 118 V N 4.168 124.087 119.914 0.007 0.000 2.485 118 V HA -0.047 4.073 4.120 0.000 0.000 0.287 118 V C 0.607 176.705 176.094 0.005 0.000 1.022 118 V CA 0.101 62.405 62.300 0.007 0.000 1.067 118 V CB 0.500 32.327 31.823 0.006 0.000 0.967 118 V HN 0.237 nan 8.190 nan 0.000 0.479 119 V N 7.813 127.730 119.914 0.005 0.000 2.599 119 V HA 0.171 4.291 4.120 0.000 0.000 0.300 119 V C 0.462 176.558 176.094 0.003 0.000 1.034 119 V CA 0.512 62.814 62.300 0.004 0.000 1.115 119 V CB 0.429 32.254 31.823 0.003 0.000 0.934 119 V HN 0.575 nan 8.190 nan 0.000 0.485 120 I N 0.000 120.572 120.570 0.003 0.000 2.984 120 I HA 0.000 4.170 4.170 0.000 0.000 0.288 120 I CA 0.000 61.302 61.300 0.003 0.000 1.566 120 I CB 0.000 38.002 38.000 0.003 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494