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 3ff8_1_C DATA FIRST_RESID 75 DATA SEQUENCE cPILWTRNGS HcYYFSMEKK DWNSSLKFcA DKGSHLLTFP DNQGVKLFGE DATA SEQUENCE YLGQDFYWIG LRNIDGWRWE GGPALSLXRI LTNSLIQRcG AIHRNGLQAS DATA SEQUENCE ScEVALQWIc KK 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 75 c HA 0.000 nan 4.570 nan 0.000 0.325 75 c C 0.000 174.095 174.090 0.009 0.000 1.270 75 c CA 0.000 56.290 56.329 -0.065 0.000 1.963 75 c CB 0.000 42.531 42.510 0.035 0.000 2.134 76 P HA 0.341 nan 4.420 nan 0.000 0.274 76 P C 0.157 177.597 177.300 0.235 0.000 1.256 76 P CA -0.327 62.804 63.100 0.051 0.000 0.795 76 P CB 0.613 32.289 31.700 -0.040 0.000 1.038 77 I N 0.910 121.600 120.570 0.200 0.000 2.919 77 I HA -0.202 3.969 4.170 0.001 0.000 0.303 77 I C 0.979 177.306 176.117 0.350 0.000 1.221 77 I CA 0.598 62.032 61.300 0.222 0.000 1.444 77 I CB -0.811 37.283 38.000 0.157 0.000 1.331 77 I HN 0.458 nan 8.210 nan 0.000 0.572 78 L N 4.251 125.647 121.223 0.289 0.000 4.110 78 L HA -0.251 4.090 4.340 0.001 0.000 0.404 78 L C -0.502 176.546 176.870 0.298 0.000 0.763 78 L CA 1.429 56.431 54.840 0.269 0.000 2.413 78 L CB -1.851 40.425 42.059 0.362 0.000 1.244 78 L HN 0.705 nan 8.230 nan 0.000 0.614 79 W N -0.480 120.966 121.300 0.244 0.000 2.516 79 W HA 0.685 5.346 4.660 0.001 0.000 0.343 79 W C 0.848 177.478 176.519 0.185 0.000 1.094 79 W CA -0.098 57.403 57.345 0.260 0.000 1.250 79 W CB 1.349 30.939 29.460 0.216 0.000 1.308 79 W HN -0.206 nan 8.180 nan 0.000 0.588 80 T N 2.421 117.230 114.554 0.425 0.000 2.893 80 T HA 0.576 4.927 4.350 0.001 0.000 0.291 80 T C -1.009 173.892 174.700 0.335 0.000 1.028 80 T CA -0.828 61.454 62.100 0.302 0.000 0.995 80 T CB 0.967 69.974 68.868 0.231 0.000 1.051 80 T HN 0.484 nan 8.240 nan 0.000 0.470 81 R N 2.654 123.288 120.500 0.224 0.000 2.664 81 R HA 0.663 5.004 4.340 0.001 0.000 0.286 81 R C -1.254 175.150 176.300 0.173 0.000 0.967 81 R CA -0.641 55.583 56.100 0.205 0.000 0.933 81 R CB 0.887 31.261 30.300 0.123 0.000 1.146 81 R HN 0.605 nan 8.270 nan 0.000 0.468 82 N N 2.180 121.010 118.700 0.217 0.000 2.599 82 N HA 0.310 5.051 4.740 0.001 0.000 0.283 82 N C -0.294 175.302 175.510 0.145 0.000 1.160 82 N CA 0.799 53.956 53.050 0.179 0.000 0.869 82 N CB 1.712 40.332 38.487 0.221 0.000 1.448 82 N HN 0.915 nan 8.380 nan 0.000 0.535 83 G N 2.257 111.089 108.800 0.052 0.000 2.561 83 G HA2 -0.333 3.628 3.960 0.001 0.000 0.289 83 G HA3 -0.333 3.628 3.960 0.001 0.000 0.289 83 G C 0.726 175.554 174.900 -0.119 0.000 1.169 83 G CA 0.624 45.703 45.100 -0.035 0.000 0.980 83 G HN 1.355 nan 8.290 nan 0.000 0.550 84 S N 0.663 116.168 115.700 -0.324 0.000 2.605 84 S HA 0.337 4.808 4.470 0.001 0.000 0.217 84 S C 0.544 174.933 174.600 -0.352 0.000 0.958 84 S CA 0.631 58.631 58.200 -0.333 0.000 0.919 84 S CB -0.040 62.953 63.200 -0.346 0.000 0.780 84 S HN 0.827 nan 8.310 nan 0.000 0.507 85 H N 0.437 119.493 119.070 -0.023 0.000 2.492 85 H HA 0.546 5.103 4.556 0.001 0.000 0.345 85 H C -0.787 174.440 175.328 -0.169 0.000 1.136 85 H CA -1.185 54.765 56.048 -0.164 0.000 1.202 85 H CB 1.195 30.797 29.762 -0.267 0.000 1.524 85 H HN 0.245 nan 8.280 nan 0.000 0.506 86 c N 4.996 123.533 118.600 -0.105 0.000 2.345 86 c HA 0.593 5.164 4.570 0.001 0.000 0.323 86 c C -0.973 173.160 174.090 0.070 0.000 1.276 86 c CA -0.457 55.917 56.329 0.076 0.000 1.543 86 c CB -1.338 41.227 42.510 0.092 0.000 2.211 86 c HN 0.677 nan 8.230 nan 0.000 0.493 87 Y N 3.013 123.518 120.300 0.341 0.000 2.509 87 Y HA 0.507 5.057 4.550 0.001 0.000 0.341 87 Y C -0.510 175.344 175.900 -0.077 0.000 1.038 87 Y CA -0.709 57.446 58.100 0.091 0.000 1.089 87 Y CB 1.309 39.681 38.460 -0.146 0.000 1.241 87 Y HN 0.681 nan 8.280 nan 0.000 0.468 88 Y N 2.579 122.544 120.300 -0.559 0.000 2.363 88 Y HA 0.515 5.066 4.550 0.001 0.000 0.325 88 Y C -1.838 173.654 175.900 -0.680 0.000 0.984 88 Y CA -1.345 56.212 58.100 -0.905 0.000 1.248 88 Y CB 0.396 37.858 38.460 -1.662 0.000 1.116 88 Y HN 0.520 nan 8.280 nan 0.000 0.470 89 F N 4.927 124.439 119.950 -0.730 0.000 2.350 89 F HA 0.273 4.801 4.527 0.002 0.000 0.365 89 F C 0.789 176.030 175.800 -0.933 0.000 1.122 89 F CA -0.555 57.063 58.000 -0.636 0.000 1.139 89 F CB 0.823 39.549 39.000 -0.457 0.000 1.220 89 F HN 0.509 nan 8.300 nan 0.000 0.499 90 S N 3.415 118.537 115.700 -0.963 0.000 2.584 90 S HA 0.204 4.675 4.470 0.001 0.000 0.270 90 S C 0.842 175.099 174.600 -0.572 0.000 1.346 90 S CA -0.519 56.972 58.200 -1.182 0.000 1.018 90 S CB 1.013 63.029 63.200 -1.973 0.000 0.899 90 S HN 0.769 nan 8.310 nan 0.000 0.542 91 M N 0.166 119.489 119.600 -0.460 0.000 2.552 91 M HA 0.265 4.746 4.480 0.001 0.000 0.264 91 M C 0.854 177.045 176.300 -0.182 0.000 1.159 91 M CA 0.390 55.550 55.300 -0.232 0.000 1.176 91 M CB -0.140 32.375 32.600 -0.142 0.000 1.327 91 M HN 0.687 nan 8.290 nan 0.000 0.481 92 E N 1.183 121.273 120.200 -0.183 0.000 2.376 92 E HA 0.242 4.593 4.350 0.001 0.000 0.254 92 E C -0.751 175.886 176.600 0.063 0.000 1.213 92 E CA 0.329 56.721 56.400 -0.013 0.000 0.945 92 E CB 0.756 30.532 29.700 0.126 0.000 1.057 92 E HN -0.001 nan 8.360 nan 0.000 0.479 93 K N 1.291 121.830 120.400 0.232 0.000 2.318 93 K HA 0.543 4.864 4.320 0.001 0.000 0.249 93 K C -0.807 176.034 176.600 0.401 0.000 0.942 93 K CA -0.775 55.706 56.287 0.324 0.000 0.808 93 K CB 2.015 34.607 32.500 0.153 0.000 1.189 93 K HN 0.243 nan 8.250 nan 0.000 0.428 94 K N 1.170 121.836 120.400 0.443 0.000 2.556 94 K HA 0.139 4.459 4.320 0.001 0.000 0.274 94 K C -1.370 175.443 176.600 0.355 0.000 0.966 94 K CA -0.957 55.466 56.287 0.227 0.000 0.865 94 K CB 1.675 34.091 32.500 -0.140 0.000 1.444 94 K HN 0.762 nan 8.250 nan 0.000 0.433 95 D N -0.501 120.035 120.400 0.225 0.000 2.384 95 D HA -0.052 4.589 4.640 0.001 0.000 0.244 95 D C 0.859 177.153 176.300 -0.010 0.000 1.251 95 D CA -0.251 53.920 54.000 0.285 0.000 0.961 95 D CB 0.389 41.288 40.800 0.164 0.000 1.116 95 D HN 0.578 nan 8.370 nan 0.000 0.484 96 W N 0.436 121.399 121.300 -0.562 0.000 2.355 96 W HA -0.158 4.502 4.660 0.001 0.000 0.309 96 W C 1.779 178.010 176.519 -0.481 0.000 1.206 96 W CA 1.664 58.401 57.345 -1.014 0.000 1.284 96 W CB -0.280 28.418 29.460 -1.270 0.000 1.145 96 W HN 0.288 nan 8.180 nan 0.000 0.502 97 N N -0.083 118.583 118.700 -0.056 0.000 2.104 97 N HA -0.176 4.565 4.740 0.001 0.000 0.190 97 N C 1.734 177.079 175.510 -0.275 0.000 1.024 97 N CA 2.084 55.055 53.050 -0.131 0.000 0.853 97 N CB -0.992 37.503 38.487 0.013 0.000 1.008 97 N HN 0.107 nan 8.380 nan 0.000 0.424 98 S N 0.203 115.765 115.700 -0.231 0.000 2.428 98 S HA 0.021 4.492 4.470 0.001 0.000 0.230 98 S C 2.129 176.475 174.600 -0.422 0.000 1.014 98 S CA 0.569 58.624 58.200 -0.242 0.000 0.957 98 S CB -0.029 63.078 63.200 -0.155 0.000 0.784 98 S HN 0.291 nan 8.310 nan 0.000 0.499 99 S N 1.694 117.033 115.700 -0.602 0.000 2.387 99 S HA 0.047 4.518 4.470 0.001 0.000 0.226 99 S C 1.780 175.983 174.600 -0.662 0.000 1.026 99 S CA 0.563 58.204 58.200 -0.932 0.000 0.972 99 S CB -0.348 62.440 63.200 -0.686 0.000 0.814 99 S HN 0.336 nan 8.310 nan 0.000 0.477 100 L N 2.316 123.122 121.223 -0.695 0.000 2.017 100 L HA -0.034 4.307 4.340 0.001 0.000 0.208 100 L C 2.219 178.909 176.870 -0.300 0.000 1.073 100 L CA 1.846 56.344 54.840 -0.570 0.000 0.745 100 L CB -0.478 41.082 42.059 -0.832 0.000 0.894 100 L HN 0.145 nan 8.230 nan 0.000 0.432 101 K N -1.367 118.872 120.400 -0.268 0.000 2.097 101 K HA -0.265 4.056 4.320 0.001 0.000 0.206 101 K C 2.228 178.762 176.600 -0.110 0.000 1.049 101 K CA 1.865 58.059 56.287 -0.156 0.000 0.933 101 K CB -0.430 31.993 32.500 -0.129 0.000 0.717 101 K HN 0.338 nan 8.250 nan 0.000 0.442 102 F N 1.324 121.105 119.950 -0.282 0.000 2.102 102 F HA -0.274 4.254 4.527 0.001 0.000 0.298 102 F C 2.131 177.882 175.800 -0.083 0.000 1.105 102 F CA 1.589 59.466 58.000 -0.205 0.000 1.239 102 F CB -0.503 38.276 39.000 -0.369 0.000 0.991 102 F HN 0.095 nan 8.300 nan 0.000 0.474 103 c N 0.597 119.288 118.600 0.150 0.000 2.429 103 c HA -0.072 4.499 4.570 0.001 0.000 0.277 103 c C 3.167 177.267 174.090 0.017 0.000 1.262 103 c CA 1.024 57.453 56.329 0.166 0.000 1.733 103 c CB -1.875 40.749 42.510 0.190 0.000 2.010 103 c HN 0.652 nan 8.230 nan 0.000 0.483 104 A N 1.014 123.815 122.820 -0.031 0.000 1.877 104 A HA -0.215 4.106 4.320 0.001 0.000 0.216 104 A C 1.723 179.253 177.584 -0.090 0.000 1.186 104 A CA 2.194 54.205 52.037 -0.044 0.000 0.620 104 A CB -0.666 18.302 19.000 -0.054 0.000 0.822 104 A HN 0.522 nan 8.150 nan 0.000 0.443 105 D N -0.669 119.640 120.400 -0.151 0.000 2.263 105 D HA -0.071 4.569 4.640 0.001 0.000 0.208 105 D C 1.243 177.415 176.300 -0.212 0.000 0.971 105 D CA 1.115 55.005 54.000 -0.184 0.000 0.867 105 D CB -0.059 40.601 40.800 -0.233 0.000 0.929 105 D HN 0.194 nan 8.370 nan 0.000 0.492 106 K N -0.587 119.673 120.400 -0.233 0.000 2.410 106 K HA 0.293 4.614 4.320 0.001 0.000 0.200 106 K C 0.656 177.194 176.600 -0.104 0.000 1.023 106 K CA 0.047 56.227 56.287 -0.179 0.000 1.149 106 K CB 0.362 32.788 32.500 -0.123 0.000 0.859 106 K HN 0.053 nan 8.250 nan 0.000 0.514 107 G N 1.002 109.756 108.800 -0.078 0.000 2.246 107 G HA2 -0.287 3.674 3.960 0.001 0.000 0.273 107 G HA3 -0.287 3.674 3.960 0.001 0.000 0.273 107 G C 0.089 174.988 174.900 -0.002 0.000 1.055 107 G CA 0.675 45.742 45.100 -0.055 0.000 0.851 107 G HN 0.468 nan 8.290 nan 0.000 0.500 108 S N -0.903 114.840 115.700 0.071 0.000 2.903 108 S HA 0.902 5.373 4.470 0.001 0.000 0.314 108 S C -0.608 174.113 174.600 0.202 0.000 1.177 108 S CA -0.161 58.135 58.200 0.160 0.000 0.859 108 S CB 2.192 65.552 63.200 0.266 0.000 1.265 108 S HN 1.504 nan 8.310 nan 0.000 0.584 109 H N -0.862 118.259 119.070 0.086 0.000 2.980 109 H HA 0.542 5.099 4.556 0.002 0.000 0.367 109 H C -1.258 174.121 175.328 0.086 0.000 1.206 109 H CA -1.016 55.065 56.048 0.055 0.000 1.126 109 H CB 0.579 30.356 29.762 0.025 0.000 1.838 109 H HN 0.626 nan 8.280 nan 0.000 0.552 110 L N 2.066 123.350 121.223 0.102 0.000 2.490 110 L HA -0.062 4.278 4.340 0.001 0.000 0.274 110 L C 0.608 177.530 176.870 0.087 0.000 1.201 110 L CA -0.521 54.377 54.840 0.096 0.000 0.869 110 L CB 0.162 42.271 42.059 0.084 0.000 1.123 110 L HN 0.437 nan 8.230 nan 0.000 0.484 111 L N 4.169 125.408 121.223 0.025 0.000 2.559 111 L HA 0.061 4.402 4.340 0.001 0.000 0.282 111 L C 0.375 177.285 176.870 0.066 0.000 1.232 111 L CA 0.767 55.555 54.840 -0.087 0.000 0.885 111 L CB 0.466 42.430 42.059 -0.159 0.000 1.131 111 L HN 0.773 nan 8.230 nan 0.000 0.498 112 T N 1.256 115.734 114.554 -0.127 0.000 2.901 112 T HA 0.625 4.976 4.350 0.001 0.000 0.293 112 T C -0.463 173.742 174.700 -0.824 0.000 1.084 112 T CA -0.492 61.543 62.100 -0.107 0.000 1.008 112 T CB 1.084 70.015 68.868 0.105 0.000 1.170 112 T HN 0.259 nan 8.240 nan 0.000 0.509 113 F N 1.856 121.049 119.950 -1.261 0.000 2.523 113 F HA 0.373 4.901 4.527 0.001 0.000 0.322 113 F C -1.646 173.323 175.800 -1.385 0.000 1.361 113 F CA -2.267 55.092 58.000 -1.068 0.000 1.151 113 F CB 1.691 40.184 39.000 -0.845 0.000 1.391 113 F HN 0.414 nan 8.300 nan 0.000 0.566 114 P HA -0.158 nan 4.420 nan 0.000 0.223 114 P C 0.401 177.555 177.300 -0.243 0.000 1.144 114 P CA 1.433 64.238 63.100 -0.491 0.000 0.783 114 P CB 0.452 32.026 31.700 -0.211 0.000 0.771 115 D N -0.525 119.761 120.400 -0.189 0.000 2.349 115 D HA 0.021 4.662 4.640 0.001 0.000 0.214 115 D C 0.325 176.624 176.300 -0.003 0.000 1.063 115 D CA -0.070 53.899 54.000 -0.051 0.000 0.847 115 D CB -0.458 40.330 40.800 -0.020 0.000 0.933 115 D HN 0.057 nan 8.370 nan 0.000 0.513 116 N N 1.485 120.164 118.700 -0.036 0.000 2.735 116 N HA -0.192 4.549 4.740 0.001 0.000 0.248 116 N C -0.500 175.058 175.510 0.081 0.000 1.083 116 N CA 0.846 53.966 53.050 0.116 0.000 0.703 116 N CB -0.867 37.746 38.487 0.210 0.000 1.005 116 N HN 0.489 nan 8.380 nan 0.000 0.550 117 Q N -1.485 118.352 119.800 0.061 0.000 2.421 117 Q HA 0.550 4.891 4.340 0.001 0.000 0.280 117 Q C 0.928 177.010 176.000 0.137 0.000 1.085 117 Q CA -0.103 55.744 55.803 0.074 0.000 0.807 117 Q CB 2.101 30.881 28.738 0.070 0.000 1.405 117 Q HN 0.192 nan 8.270 nan 0.000 0.419 118 G N -0.190 108.674 108.800 0.107 0.000 2.175 118 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 118 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 118 G C 0.620 175.573 174.900 0.088 0.000 0.982 118 G CA 0.355 45.569 45.100 0.190 0.000 0.641 118 G HN 0.437 nan 8.290 nan 0.000 0.527 119 V N 1.123 120.891 119.914 -0.243 0.000 2.295 119 V HA -0.138 3.983 4.120 0.001 0.000 0.246 119 V C 2.769 178.802 176.094 -0.101 0.000 1.049 119 V CA 2.944 64.972 62.300 -0.453 0.000 1.024 119 V CB -0.335 31.212 31.823 -0.460 0.000 0.648 119 V HN 0.553 nan 8.190 nan 0.000 0.447 120 K N 0.392 120.758 120.400 -0.057 0.000 1.991 120 K HA -0.174 4.147 4.320 0.001 0.000 0.212 120 K C 2.011 178.591 176.600 -0.033 0.000 1.049 120 K CA 1.840 58.105 56.287 -0.036 0.000 0.932 120 K CB -0.697 31.786 32.500 -0.029 0.000 0.717 120 K HN 0.192 nan 8.250 nan 0.000 0.441 121 L N 0.163 121.385 121.223 -0.001 0.000 2.042 121 L HA -0.139 4.202 4.340 0.001 0.000 0.210 121 L C 2.405 179.210 176.870 -0.108 0.000 1.076 121 L CA 1.734 56.551 54.840 -0.038 0.000 0.749 121 L CB -1.024 41.062 42.059 0.044 0.000 0.893 121 L HN 0.258 nan 8.230 nan 0.000 0.432 122 F N 0.911 120.831 119.950 -0.050 0.000 2.333 122 F HA -0.104 4.424 4.527 0.002 0.000 0.300 122 F C 2.264 177.997 175.800 -0.111 0.000 1.083 122 F CA 1.035 59.049 58.000 0.024 0.000 1.395 122 F CB -0.315 38.884 39.000 0.332 0.000 1.056 122 F HN 0.105 nan 8.300 nan 0.000 0.529 123 G N -0.136 108.653 108.800 -0.019 0.000 2.485 123 G HA2 -0.265 3.696 3.960 0.001 0.000 0.221 123 G HA3 -0.265 3.696 3.960 0.001 0.000 0.221 123 G C 1.521 176.267 174.900 -0.256 0.000 1.115 123 G CA 0.927 45.975 45.100 -0.087 0.000 0.751 123 G HN 0.326 nan 8.290 nan 0.000 0.567 124 E N 0.445 120.377 120.200 -0.447 0.000 2.150 124 E HA -0.097 4.254 4.350 0.001 0.000 0.193 124 E C 1.651 177.935 176.600 -0.527 0.000 0.985 124 E CA 0.644 56.738 56.400 -0.511 0.000 0.814 124 E CB -0.419 28.901 29.700 -0.635 0.000 0.752 124 E HN 0.626 nan 8.360 nan 0.000 0.466 125 Y N 0.418 120.450 120.300 -0.446 0.000 2.519 125 Y HA 0.158 4.709 4.550 0.001 0.000 0.311 125 Y C 0.738 176.303 175.900 -0.560 0.000 1.207 125 Y CA 0.143 57.874 58.100 -0.615 0.000 1.289 125 Y CB -0.531 37.368 38.460 -0.934 0.000 1.059 125 Y HN -0.131 nan 8.280 nan 0.000 0.507 126 L N -1.157 119.924 121.223 -0.236 0.000 2.356 126 L HA 0.584 4.925 4.340 0.001 0.000 0.277 126 L C 1.143 177.949 176.870 -0.106 0.000 0.996 126 L CA -0.810 53.973 54.840 -0.095 0.000 0.822 126 L CB 1.666 43.761 42.059 0.060 0.000 1.256 126 L HN 0.097 nan 8.230 nan 0.000 0.413 127 G N 1.329 110.092 108.800 -0.062 0.000 2.781 127 G HA2 -0.028 3.933 3.960 0.001 0.000 0.157 127 G HA3 -0.028 3.933 3.960 0.001 0.000 0.157 127 G C 0.579 175.405 174.900 -0.123 0.000 1.823 127 G CA 0.243 45.286 45.100 -0.096 0.000 0.932 127 G HN 0.626 nan 8.290 nan 0.000 0.398 128 Q N 0.576 120.306 119.800 -0.115 0.000 2.217 128 Q HA 0.201 4.542 4.340 0.001 0.000 0.217 128 Q C -0.276 175.637 176.000 -0.145 0.000 0.844 128 Q CA 0.041 55.750 55.803 -0.157 0.000 0.957 128 Q CB 0.817 29.486 28.738 -0.115 0.000 1.127 128 Q HN 0.440 nan 8.270 nan 0.000 0.503 129 D N 0.154 120.476 120.400 -0.129 0.000 2.348 129 D HA 0.281 4.921 4.640 0.001 0.000 0.249 129 D C -0.438 175.699 176.300 -0.271 0.000 1.110 129 D CA -0.216 53.654 54.000 -0.216 0.000 0.967 129 D CB 0.789 41.396 40.800 -0.322 0.000 1.139 129 D HN -0.130 nan 8.370 nan 0.000 0.466 130 F N 0.597 120.446 119.950 -0.168 0.000 2.404 130 F HA 0.271 4.799 4.527 0.001 0.000 0.339 130 F C -0.078 175.562 175.800 -0.266 0.000 1.105 130 F CA -0.412 57.510 58.000 -0.131 0.000 1.087 130 F CB 0.698 39.543 39.000 -0.258 0.000 1.143 130 F HN 0.116 nan 8.300 nan 0.000 0.491 131 Y N 1.087 121.518 120.300 0.218 0.000 2.376 131 Y HA 0.272 4.823 4.550 0.001 0.000 0.340 131 Y C -0.542 175.571 175.900 0.354 0.000 0.965 131 Y CA -1.453 56.783 58.100 0.226 0.000 1.078 131 Y CB 1.060 39.685 38.460 0.275 0.000 1.193 131 Y HN 0.557 nan 8.280 nan 0.000 0.452 132 W N 5.789 127.396 121.300 0.512 0.000 2.223 132 W HA 0.420 5.081 4.660 0.002 0.000 0.334 132 W C 0.135 176.945 176.519 0.484 0.000 1.334 132 W CA -0.253 57.393 57.345 0.502 0.000 1.246 132 W CB 0.473 30.213 29.460 0.467 0.000 1.184 132 W HN 0.370 nan 8.180 nan 0.000 0.563 133 I N -0.125 120.939 120.570 0.823 0.000 3.322 133 I HA 0.756 4.927 4.170 0.001 0.000 0.313 133 I C 0.587 177.117 176.117 0.688 0.000 1.129 133 I CA -1.577 60.100 61.300 0.629 0.000 0.963 133 I CB 1.522 39.896 38.000 0.623 0.000 1.273 133 I HN 0.432 nan 8.210 nan 0.000 0.473 134 G N 2.539 111.695 108.800 0.593 0.000 3.213 134 G HA2 0.456 4.417 3.960 0.001 0.000 0.263 134 G HA3 0.456 4.417 3.960 0.001 0.000 0.263 134 G C -0.861 174.419 174.900 0.633 0.000 0.829 134 G CA 0.076 45.556 45.100 0.633 0.000 1.983 134 G HN 0.431 nan 8.290 nan 0.000 0.616 135 L N 0.912 122.446 121.223 0.518 0.000 2.436 135 L HA 0.893 5.234 4.340 0.001 0.000 0.268 135 L C -0.710 176.244 176.870 0.141 0.000 0.974 135 L CA -1.155 53.783 54.840 0.164 0.000 0.826 135 L CB 2.189 44.159 42.059 -0.148 0.000 1.291 135 L HN 0.253 nan 8.230 nan 0.000 0.406 136 R N 2.768 123.303 120.500 0.059 0.000 2.698 136 R HA 0.600 4.941 4.340 0.001 0.000 0.275 136 R C -1.490 174.554 176.300 -0.427 0.000 1.001 136 R CA -0.542 55.405 56.100 -0.254 0.000 0.896 136 R CB 1.414 31.481 30.300 -0.389 0.000 1.218 136 R HN 0.660 nan 8.270 nan 0.000 0.462 137 N N 5.095 123.278 118.700 -0.861 0.000 2.776 137 N HA 0.204 4.945 4.740 0.001 0.000 0.245 137 N C -0.165 174.968 175.510 -0.627 0.000 1.121 137 N CA -0.299 52.103 53.050 -1.080 0.000 0.852 137 N CB 0.496 37.727 38.487 -2.094 0.000 1.142 137 N HN 0.564 nan 8.380 nan 0.000 0.514 138 I N 0.492 120.814 120.570 -0.414 0.000 2.368 138 I HA 0.063 4.234 4.170 0.001 0.000 0.238 138 I C 0.512 176.481 176.117 -0.246 0.000 1.076 138 I CA 1.023 62.155 61.300 -0.280 0.000 1.397 138 I CB -0.187 37.698 38.000 -0.192 0.000 1.141 138 I HN 0.404 nan 8.210 nan 0.000 0.430 139 D N 0.048 120.319 120.400 -0.216 0.000 2.503 139 D HA 0.414 5.055 4.640 0.001 0.000 0.218 139 D C 0.593 176.786 176.300 -0.180 0.000 1.183 139 D CA 0.373 54.272 54.000 -0.169 0.000 0.827 139 D CB 1.882 42.616 40.800 -0.109 0.000 1.034 139 D HN 0.373 nan 8.370 nan 0.000 0.510 140 G N 0.151 108.792 108.800 -0.264 0.000 2.358 140 G HA2 0.164 4.125 3.960 0.001 0.000 0.301 140 G HA3 0.164 4.125 3.960 0.001 0.000 0.301 140 G C -1.833 172.881 174.900 -0.311 0.000 1.539 140 G CA -1.158 43.799 45.100 -0.238 0.000 0.893 140 G HN -0.033 nan 8.290 nan 0.000 0.636 141 W N 0.968 122.201 121.300 -0.113 0.000 2.303 141 W HA 0.635 5.296 4.660 0.001 0.000 0.318 141 W C 1.031 177.438 176.519 -0.188 0.000 1.362 141 W CA -0.070 57.170 57.345 -0.175 0.000 1.234 141 W CB 0.799 30.139 29.460 -0.200 0.000 1.248 141 W HN 0.300 nan 8.180 nan 0.000 0.546 142 R N 2.374 122.894 120.500 0.032 0.000 2.673 142 R HA 0.310 4.651 4.340 0.001 0.000 0.281 142 R C -1.371 174.921 176.300 -0.014 0.000 0.991 142 R CA -1.105 54.997 56.100 0.002 0.000 0.896 142 R CB 1.521 31.844 30.300 0.039 0.000 1.201 142 R HN 0.421 nan 8.270 nan 0.000 0.457 143 W N 1.997 123.407 121.300 0.183 0.000 2.238 143 W HA 0.123 4.784 4.660 0.001 0.000 0.321 143 W C 0.597 177.213 176.519 0.163 0.000 1.293 143 W CA -0.204 57.256 57.345 0.192 0.000 1.204 143 W CB 0.582 30.141 29.460 0.166 0.000 1.167 143 W HN 0.167 nan 8.180 nan 0.000 0.553 144 E N 1.854 122.316 120.200 0.437 0.000 2.493 144 E HA 0.031 4.382 4.350 0.001 0.000 0.255 144 E C 1.054 177.793 176.600 0.231 0.000 0.999 144 E CA 1.016 57.601 56.400 0.308 0.000 0.934 144 E CB 0.479 30.378 29.700 0.331 0.000 0.940 144 E HN 0.805 nan 8.360 nan 0.000 0.473 145 G N 2.973 111.868 108.800 0.159 0.000 2.341 145 G HA2 -0.243 3.718 3.960 0.001 0.000 0.292 145 G HA3 -0.243 3.718 3.960 0.001 0.000 0.292 145 G C 0.519 175.486 174.900 0.111 0.000 1.021 145 G CA 0.575 45.735 45.100 0.099 0.000 0.905 145 G HN 0.778 nan 8.290 nan 0.000 0.508 146 G N -0.934 107.978 108.800 0.186 0.000 2.921 146 G HA2 0.862 4.823 3.960 0.001 0.000 0.291 146 G HA3 0.862 4.823 3.960 0.001 0.000 0.291 146 G C -2.567 172.476 174.900 0.238 0.000 1.370 146 G CA -0.193 45.031 45.100 0.206 0.000 0.847 146 G HN 0.314 nan 8.290 nan 0.000 0.532 147 P HA 0.506 nan 4.420 nan 0.000 0.293 147 P C -0.041 177.450 177.300 0.319 0.000 1.304 147 P CA -0.045 63.201 63.100 0.244 0.000 0.767 147 P CB 0.907 32.727 31.700 0.200 0.000 1.247 148 A N 0.070 123.020 122.820 0.217 0.000 2.483 148 A HA 0.195 4.516 4.320 0.001 0.000 0.238 148 A C 0.242 177.965 177.584 0.233 0.000 1.070 148 A CA -0.237 51.904 52.037 0.173 0.000 0.770 148 A CB -0.727 18.347 19.000 0.123 0.000 1.008 148 A HN 0.577 nan 8.150 nan 0.000 0.497 149 L N 2.664 123.949 121.223 0.103 0.000 2.416 149 L HA 0.362 4.703 4.340 0.001 0.000 0.272 149 L C 1.128 178.088 176.870 0.150 0.000 1.161 149 L CA 1.655 56.535 54.840 0.067 0.000 0.845 149 L CB 1.091 43.060 42.059 -0.150 0.000 1.119 149 L HN 0.736 nan 8.230 nan 0.000 0.464 150 S N 3.617 119.438 115.700 0.202 0.000 2.780 150 S HA 0.356 4.827 4.470 0.001 0.000 0.248 150 S C 0.099 174.759 174.600 0.099 0.000 1.036 150 S CA -0.564 57.716 58.200 0.135 0.000 1.061 150 S CB -0.030 63.253 63.200 0.139 0.000 1.037 150 S HN 0.375 nan 8.310 nan 0.000 0.584 154 I N 4.869 125.331 120.570 -0.180 0.000 2.529 154 I HA 0.271 4.442 4.170 0.001 0.000 0.284 154 I C -1.042 174.971 176.117 -0.174 0.000 1.088 154 I CA -0.914 60.222 61.300 -0.274 0.000 1.062 154 I CB 1.344 38.953 38.000 -0.652 0.000 1.218 154 I HN 0.516 nan 8.210 nan 0.000 0.442 155 L N 6.654 127.816 121.223 -0.102 0.000 2.513 155 L HA 0.242 4.583 4.340 0.001 0.000 0.272 155 L C -0.170 176.664 176.870 -0.060 0.000 1.187 155 L CA 1.074 55.884 54.840 -0.051 0.000 0.895 155 L CB 0.781 42.833 42.059 -0.012 0.000 1.147 155 L HN 0.661 nan 8.230 nan 0.000 0.483 156 T N 3.845 118.386 114.554 -0.021 0.000 2.881 156 T HA 0.296 4.646 4.350 0.001 0.000 0.290 156 T C 0.809 175.510 174.700 0.002 0.000 1.000 156 T CA -0.545 61.560 62.100 0.009 0.000 0.978 156 T CB 1.433 70.346 68.868 0.074 0.000 0.997 156 T HN 0.503 nan 8.240 nan 0.000 0.443 157 N N 1.040 119.733 118.700 -0.012 0.000 2.387 157 N HA 0.134 4.875 4.740 0.001 0.000 0.176 157 N C 0.157 175.667 175.510 -0.001 0.000 1.022 157 N CA 0.122 53.163 53.050 -0.014 0.000 0.883 157 N CB 0.445 38.910 38.487 -0.036 0.000 1.019 157 N HN 0.350 nan 8.380 nan 0.000 0.435 158 S N -0.477 115.228 115.700 0.008 0.000 2.564 158 S HA 0.300 4.771 4.470 0.001 0.000 0.274 158 S C 0.127 174.739 174.600 0.020 0.000 1.124 158 S CA -0.616 57.590 58.200 0.009 0.000 0.869 158 S CB 1.988 65.187 63.200 -0.001 0.000 1.105 158 S HN -0.084 nan 8.310 nan 0.000 0.472 159 L N 2.142 123.369 121.223 0.007 0.000 2.362 159 L HA 0.042 4.382 4.340 0.001 0.000 0.219 159 L C 1.783 178.636 176.870 -0.029 0.000 1.134 159 L CA 1.218 56.054 54.840 -0.006 0.000 0.807 159 L CB -0.614 41.435 42.059 -0.017 0.000 0.927 159 L HN 0.750 nan 8.230 nan 0.000 0.447 160 I N -2.870 117.687 120.570 -0.022 0.000 3.812 160 I HA 0.060 4.231 4.170 0.001 0.000 0.320 160 I C 0.270 176.372 176.117 -0.025 0.000 1.276 160 I CA 0.080 61.357 61.300 -0.037 0.000 1.164 160 I CB -1.142 36.840 38.000 -0.029 0.000 1.009 160 I HN 0.197 nan 8.210 nan 0.000 0.431 161 Q N 2.261 122.068 119.800 0.012 0.000 2.389 161 Q HA 0.283 4.624 4.340 0.001 0.000 0.244 161 Q C 0.215 176.254 176.000 0.066 0.000 1.056 161 Q CA -0.263 55.577 55.803 0.062 0.000 0.908 161 Q CB 0.947 29.739 28.738 0.089 0.000 1.273 161 Q HN 0.239 nan 8.270 nan 0.000 0.471 162 R N 0.755 121.228 120.500 -0.044 0.000 2.432 162 R HA 0.219 4.559 4.340 0.001 0.000 0.260 162 R C -0.347 175.787 176.300 -0.277 0.000 0.935 162 R CA -0.012 55.928 56.100 -0.267 0.000 1.080 162 R CB 0.121 30.216 30.300 -0.340 0.000 1.155 162 R HN 0.434 nan 8.270 nan 0.000 0.531 163 c N -0.212 118.392 118.600 0.007 0.000 2.561 163 c HA 0.784 5.355 4.570 0.001 0.000 0.319 163 c C 0.752 175.099 174.090 0.428 0.000 1.198 163 c CA -0.926 55.324 56.329 -0.132 0.000 1.665 163 c CB 1.805 43.895 42.510 -0.701 0.000 2.258 163 c HN 0.487 nan 8.230 nan 0.000 0.493 164 G N 1.081 110.109 108.800 0.381 0.000 2.371 164 G HA2 0.710 4.671 3.960 0.001 0.000 0.326 164 G HA3 0.710 4.671 3.960 0.001 0.000 0.326 164 G C -0.732 174.488 174.900 0.534 0.000 1.127 164 G CA -0.015 45.255 45.100 0.283 0.000 0.885 164 G HN 1.191 nan 8.290 nan 0.000 0.477 165 A N 1.552 124.578 122.820 0.343 0.000 2.430 165 A HA 0.849 5.170 4.320 0.001 0.000 0.300 165 A C -1.067 176.725 177.584 0.346 0.000 1.124 165 A CA -0.764 51.511 52.037 0.396 0.000 0.766 165 A CB 1.673 20.773 19.000 0.166 0.000 1.328 165 A HN 0.942 nan 8.150 nan 0.000 0.424 166 I N 0.206 121.037 120.570 0.434 0.000 2.689 166 I HA 0.710 4.880 4.170 0.001 0.000 0.299 166 I C -0.583 175.795 176.117 0.435 0.000 1.059 166 I CA -0.513 61.020 61.300 0.388 0.000 1.055 166 I CB 1.969 40.203 38.000 0.391 0.000 1.243 166 I HN 1.086 nan 8.210 nan 0.000 0.425 167 H N 3.753 122.901 119.070 0.130 0.000 2.933 167 H HA 0.440 4.997 4.556 0.001 0.000 0.310 167 H C 0.203 175.503 175.328 -0.047 0.000 1.351 167 H CA -0.862 55.163 56.048 -0.038 0.000 1.137 167 H CB 1.033 30.474 29.762 -0.535 0.000 1.853 167 H HN 0.461 nan 8.280 nan 0.000 0.539 168 R N 0.265 120.502 120.500 -0.439 0.000 2.159 168 R HA -0.187 4.154 4.340 0.001 0.000 0.249 168 R C 0.816 176.941 176.300 -0.292 0.000 1.136 168 R CA 2.623 58.483 56.100 -0.399 0.000 0.951 168 R CB -0.868 29.136 30.300 -0.493 0.000 0.876 168 R HN 0.717 nan 8.270 nan 0.000 0.440 169 N N -0.173 118.294 118.700 -0.389 0.000 2.521 169 N HA 0.131 4.871 4.740 0.001 0.000 0.188 169 N C 0.387 175.944 175.510 0.079 0.000 1.146 169 N CA 1.082 54.092 53.050 -0.067 0.000 0.893 169 N CB 0.858 39.371 38.487 0.043 0.000 0.975 169 N HN 0.491 nan 8.380 nan 0.000 0.451 170 G N -0.298 108.581 108.800 0.132 0.000 2.318 170 G HA2 -0.097 3.864 3.960 0.001 0.000 0.367 170 G HA3 -0.097 3.864 3.960 0.001 0.000 0.367 170 G C -1.222 173.766 174.900 0.146 0.000 1.260 170 G CA -0.935 44.224 45.100 0.098 0.000 1.055 170 G HN 0.069 nan 8.290 nan 0.000 0.484 171 L N 0.427 121.681 121.223 0.051 0.000 2.395 171 L HA 0.710 5.051 4.340 0.001 0.000 0.269 171 L C 0.466 177.330 176.870 -0.011 0.000 1.133 171 L CA -0.225 54.625 54.840 0.017 0.000 0.812 171 L CB 1.499 43.496 42.059 -0.103 0.000 1.125 171 L HN 0.815 nan 8.230 nan 0.000 0.452 172 Q N 1.471 121.263 119.800 -0.014 0.000 2.340 172 Q HA 0.638 4.979 4.340 0.001 0.000 0.276 172 Q C -1.388 174.524 176.000 -0.146 0.000 1.048 172 Q CA -0.553 55.202 55.803 -0.081 0.000 0.832 172 Q CB 2.277 31.012 28.738 -0.005 0.000 1.373 172 Q HN 0.736 nan 8.270 nan 0.000 0.409 173 A N 1.925 124.659 122.820 -0.145 0.000 2.322 173 A HA 0.763 5.084 4.320 0.001 0.000 0.269 173 A C -0.496 177.080 177.584 -0.013 0.000 1.094 173 A CA 0.036 52.078 52.037 0.009 0.000 0.807 173 A CB 1.319 20.431 19.000 0.186 0.000 1.047 173 A HN 0.580 nan 8.150 nan 0.000 0.487 174 S N 0.148 115.931 115.700 0.138 0.000 2.550 174 S HA 0.553 5.024 4.470 0.001 0.000 0.270 174 S C -0.357 174.396 174.600 0.254 0.000 1.145 174 S CA -0.482 57.775 58.200 0.094 0.000 0.852 174 S CB 1.326 64.486 63.200 -0.068 0.000 1.119 174 S HN 0.882 nan 8.310 nan 0.000 0.465 175 S N 1.958 117.761 115.700 0.171 0.000 2.549 175 S HA 0.083 4.554 4.470 0.001 0.000 0.283 175 S C 1.341 176.111 174.600 0.283 0.000 1.320 175 S CA -0.460 57.831 58.200 0.151 0.000 1.058 175 S CB 0.192 63.447 63.200 0.091 0.000 0.882 175 S HN 0.806 nan 8.310 nan 0.000 0.498 176 c N 2.549 121.216 118.600 0.111 0.000 2.419 176 c HA -0.066 4.505 4.570 0.001 0.000 0.283 176 c C 2.099 176.273 174.090 0.141 0.000 1.373 176 c CA 0.409 56.741 56.329 0.005 0.000 1.781 176 c CB -1.436 40.980 42.510 -0.157 0.000 1.886 176 c HN 0.882 nan 8.230 nan 0.000 0.520 177 E N 0.274 120.571 120.200 0.161 0.000 2.435 177 E HA 0.037 4.388 4.350 0.001 0.000 0.195 177 E C 0.585 177.326 176.600 0.236 0.000 1.029 177 E CA 0.067 56.563 56.400 0.160 0.000 0.865 177 E CB -0.019 29.738 29.700 0.095 0.000 0.833 177 E HN 0.361 nan 8.360 nan 0.000 0.510 178 V N 1.813 121.931 119.914 0.339 0.000 2.655 178 V HA 0.188 4.309 4.120 0.001 0.000 0.300 178 V C 0.438 176.762 176.094 0.384 0.000 1.044 178 V CA -0.348 62.125 62.300 0.289 0.000 1.095 178 V CB 0.858 32.792 31.823 0.185 0.000 0.952 178 V HN 0.210 nan 8.190 nan 0.000 0.485 179 A N 7.276 130.235 122.820 0.231 0.000 2.354 179 A HA 0.709 5.030 4.320 0.001 0.000 0.281 179 A C -0.478 177.187 177.584 0.134 0.000 1.174 179 A CA -0.187 52.002 52.037 0.253 0.000 0.828 179 A CB -0.109 18.994 19.000 0.172 0.000 1.099 179 A HN 0.776 nan 8.150 nan 0.000 0.516 180 L N 1.765 123.074 121.223 0.142 0.000 2.359 180 L HA 0.382 4.723 4.340 0.001 0.000 0.256 180 L C 0.247 177.189 176.870 0.120 0.000 1.026 180 L CA -0.892 53.869 54.840 -0.132 0.000 0.828 180 L CB 1.929 43.532 42.059 -0.760 0.000 1.406 180 L HN 0.787 nan 8.230 nan 0.000 0.413 181 Q N 0.239 120.010 119.800 -0.048 0.000 2.535 181 Q HA 0.238 4.578 4.340 0.001 0.000 0.228 181 Q C -1.348 174.863 176.000 0.353 0.000 1.062 181 Q CA 0.405 56.200 55.803 -0.014 0.000 0.967 181 Q CB 0.823 29.319 28.738 -0.404 0.000 1.273 181 Q HN 0.522 nan 8.270 nan 0.000 0.554 182 W N -0.969 120.520 121.300 0.316 0.000 3.042 182 W HA 0.720 5.381 4.660 0.002 0.000 0.342 182 W C -1.978 174.708 176.519 0.277 0.000 1.240 182 W CA -0.889 56.692 57.345 0.393 0.000 1.166 182 W CB 0.630 30.270 29.460 0.300 0.000 1.469 182 W HN 0.331 nan 8.180 nan 0.000 0.579 183 I N 2.846 123.611 120.570 0.324 0.000 2.447 183 I HA 0.390 4.560 4.170 0.001 0.000 0.287 183 I C -0.620 175.565 176.117 0.113 0.000 1.023 183 I CA -0.607 60.666 61.300 -0.045 0.000 1.083 183 I CB 1.276 39.146 38.000 -0.215 0.000 1.245 183 I HN 0.464 nan 8.210 nan 0.000 0.434 184 c N 4.803 123.445 118.600 0.070 0.000 2.365 184 c HA 0.582 5.153 4.570 0.001 0.000 0.349 184 c C 0.168 174.236 174.090 -0.037 0.000 1.191 184 c CA -0.627 55.759 56.329 0.095 0.000 2.114 184 c CB 1.455 44.100 42.510 0.225 0.000 2.367 184 c HN 0.708 nan 8.230 nan 0.000 0.530 185 K N 1.877 122.167 120.400 -0.182 0.000 2.427 185 K HA 0.538 4.859 4.320 0.001 0.000 0.252 185 K C -0.994 175.486 176.600 -0.199 0.000 0.931 185 K CA -0.415 55.680 56.287 -0.320 0.000 0.793 185 K CB 1.098 33.262 32.500 -0.560 0.000 1.211 185 K HN 0.723 nan 8.250 nan 0.000 0.426 186 K N 0.000 120.361 120.400 -0.064 0.000 2.780 186 K HA 0.000 4.321 4.320 0.001 0.000 0.191 186 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 186 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543