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 1sws_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEX XXXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHATFTK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 16 G C 0.000 174.838 174.900 -0.103 0.000 0.946 16 G CA 0.000 45.104 45.100 0.007 0.000 0.502 17 I N 0.915 121.236 120.570 -0.415 0.000 2.353 17 I HA -0.017 4.152 4.170 -0.001 0.000 0.248 17 I C 1.616 177.704 176.117 -0.047 0.000 1.119 17 I CA 0.944 61.995 61.300 -0.415 0.000 1.417 17 I CB -0.156 37.409 38.000 -0.726 0.000 1.078 17 I HN 0.039 nan 8.210 nan 0.000 0.421 18 T N 1.634 116.111 114.554 -0.128 0.000 2.908 18 T HA 0.388 4.738 4.350 -0.001 0.000 0.301 18 T C 0.316 174.976 174.700 -0.068 0.000 1.019 18 T CA 0.910 62.960 62.100 -0.083 0.000 1.152 18 T CB 0.437 69.250 68.868 -0.091 0.000 0.966 18 T HN 0.687 nan 8.240 nan 0.000 0.540 19 G N 2.550 111.300 108.800 -0.082 0.000 2.320 19 G HA2 0.251 4.211 3.960 -0.001 0.000 0.274 19 G HA3 0.251 4.211 3.960 -0.001 0.000 0.274 19 G C -0.977 173.750 174.900 -0.287 0.000 1.324 19 G CA -0.879 44.093 45.100 -0.213 0.000 0.957 19 G HN 0.687 nan 8.290 nan 0.000 0.481 20 T N 0.691 114.957 114.554 -0.479 0.000 2.779 20 T HA 0.607 4.956 4.350 -0.001 0.000 0.280 20 T C -1.206 172.909 174.700 -0.975 0.000 0.987 20 T CA 0.134 61.951 62.100 -0.471 0.000 0.966 20 T CB 0.977 69.738 68.868 -0.179 0.000 0.933 20 T HN 0.459 nan 8.240 nan 0.000 0.442 21 W N 2.627 123.368 121.300 -0.932 0.000 2.736 21 W HA 0.622 5.282 4.660 0.000 0.000 0.335 21 W C -1.009 175.132 176.519 -0.631 0.000 1.059 21 W CA -0.999 55.710 57.345 -1.059 0.000 1.226 21 W CB 1.082 29.762 29.460 -1.299 0.000 1.416 21 W HN 0.624 nan 8.180 nan 0.000 0.505 22 Y N 1.547 121.969 120.300 0.202 0.000 2.446 22 Y HA 0.438 4.988 4.550 -0.001 0.000 0.345 22 Y C 0.080 176.157 175.900 0.295 0.000 0.984 22 Y CA -1.433 56.785 58.100 0.196 0.000 1.058 22 Y CB 1.339 39.836 38.460 0.061 0.000 1.220 22 Y HN 0.428 nan 8.280 nan 0.000 0.455 23 N N 2.752 121.658 118.700 0.343 0.000 2.314 23 N HA 0.081 4.820 4.740 -0.001 0.000 0.304 23 N C 0.744 176.302 175.510 0.080 0.000 1.073 23 N CA -0.550 52.535 53.050 0.057 0.000 0.822 23 N CB 1.984 40.317 38.487 -0.257 0.000 1.280 23 N HN 1.023 nan 8.380 nan 0.000 0.489 24 Q N 2.179 122.001 119.800 0.036 0.000 2.165 24 Q HA -0.224 4.115 4.340 -0.001 0.000 0.215 24 Q C 1.089 177.119 176.000 0.049 0.000 1.010 24 Q CA 1.757 57.588 55.803 0.046 0.000 0.896 24 Q CB -0.587 28.171 28.738 0.032 0.000 0.956 24 Q HN 0.713 nan 8.270 nan 0.000 0.413 25 L N 0.458 121.710 121.223 0.049 0.000 2.622 25 L HA 0.080 4.419 4.340 -0.001 0.000 0.233 25 L C 1.225 178.138 176.870 0.071 0.000 1.156 25 L CA 0.824 55.699 54.840 0.057 0.000 0.866 25 L CB -0.155 41.942 42.059 0.064 0.000 0.980 25 L HN 0.661 nan 8.230 nan 0.000 0.448 26 G N -1.077 107.774 108.800 0.085 0.000 2.132 26 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 26 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 26 G C 0.199 175.164 174.900 0.109 0.000 0.989 26 G CA 0.221 45.370 45.100 0.082 0.000 0.676 26 G HN 0.367 nan 8.290 nan 0.000 0.522 27 S N -0.555 115.239 115.700 0.157 0.000 2.616 27 S HA 0.807 5.276 4.470 -0.001 0.000 0.277 27 S C 0.073 174.751 174.600 0.130 0.000 1.234 27 S CA 0.187 58.475 58.200 0.148 0.000 1.028 27 S CB 2.507 65.877 63.200 0.284 0.000 0.988 27 S HN 1.052 nan 8.310 nan 0.000 0.522 28 T N 0.901 115.441 114.554 -0.023 0.000 2.896 28 T HA 0.766 5.116 4.350 -0.001 0.000 0.297 28 T C -1.572 173.056 174.700 -0.120 0.000 1.108 28 T CA -0.909 61.218 62.100 0.046 0.000 1.004 28 T CB 0.723 69.669 68.868 0.130 0.000 1.159 28 T HN 0.692 nan 8.240 nan 0.000 0.499 29 F N 1.204 121.021 119.950 -0.221 0.000 2.645 29 F HA 0.874 5.400 4.527 -0.001 0.000 0.310 29 F C -2.043 173.668 175.800 -0.149 0.000 1.102 29 F CA -1.459 56.371 58.000 -0.284 0.000 0.952 29 F CB 0.950 39.680 39.000 -0.450 0.000 1.326 29 F HN 0.355 nan 8.300 nan 0.000 0.456 30 I N 3.408 123.968 120.570 -0.016 0.000 2.410 30 I HA 0.627 4.797 4.170 -0.001 0.000 0.286 30 I C -0.732 175.384 176.117 -0.001 0.000 1.009 30 I CA -0.779 60.483 61.300 -0.063 0.000 1.111 30 I CB 1.861 39.836 38.000 -0.041 0.000 1.262 30 I HN 0.692 nan 8.210 nan 0.000 0.443 31 V N 1.514 121.407 119.914 -0.034 0.000 2.876 31 V HA 0.728 4.847 4.120 -0.001 0.000 0.312 31 V C -0.241 175.812 176.094 -0.068 0.000 1.085 31 V CA -0.525 61.744 62.300 -0.051 0.000 0.945 31 V CB 1.827 33.595 31.823 -0.092 0.000 1.017 31 V HN 0.617 nan 8.190 nan 0.000 0.428 32 T N 2.982 117.494 114.554 -0.070 0.000 2.770 32 T HA 0.714 5.064 4.350 -0.001 0.000 0.283 32 T C 0.068 174.725 174.700 -0.073 0.000 0.988 32 T CA 0.031 62.093 62.100 -0.065 0.000 0.957 32 T CB 1.314 70.159 68.868 -0.038 0.000 0.930 32 T HN 1.267 nan 8.240 nan 0.000 0.443 33 A N 3.194 125.948 122.820 -0.110 0.000 2.279 33 A HA 0.708 5.027 4.320 -0.001 0.000 0.306 33 A C 0.797 178.407 177.584 0.044 0.000 1.300 33 A CA -0.584 51.380 52.037 -0.122 0.000 0.925 33 A CB 0.108 18.846 19.000 -0.437 0.000 1.152 33 A HN 0.896 nan 8.150 nan 0.000 0.544 34 G N 0.427 109.317 108.800 0.150 0.000 2.476 34 G HA2 0.488 4.448 3.960 -0.001 0.000 0.286 34 G HA3 0.488 4.448 3.960 -0.001 0.000 0.286 34 G C 0.957 175.954 174.900 0.162 0.000 1.177 34 G CA 0.058 45.231 45.100 0.122 0.000 0.870 34 G HN 1.233 nan 8.290 nan 0.000 0.528 35 A N 0.011 122.881 122.820 0.084 0.000 2.172 35 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 35 A C 1.806 179.389 177.584 -0.002 0.000 1.154 35 A CA 1.850 53.919 52.037 0.054 0.000 0.701 35 A CB -0.221 18.799 19.000 0.033 0.000 0.789 35 A HN 0.643 nan 8.150 nan 0.000 0.465 36 D N -1.290 119.109 120.400 -0.001 0.000 2.277 36 D HA 0.145 4.784 4.640 -0.001 0.000 0.208 36 D C 1.350 177.587 176.300 -0.105 0.000 0.962 36 D CA 1.525 55.503 54.000 -0.036 0.000 0.865 36 D CB -0.136 40.659 40.800 -0.009 0.000 0.939 36 D HN 0.558 nan 8.370 nan 0.000 0.510 37 G N -0.922 107.777 108.800 -0.168 0.000 2.159 37 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.227 37 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.227 37 G C 0.419 175.282 174.900 -0.061 0.000 0.986 37 G CA 0.277 45.119 45.100 -0.430 0.000 0.651 37 G HN 0.685 nan 8.290 nan 0.000 0.523 38 A N -0.200 122.664 122.820 0.072 0.000 2.340 38 A HA 0.792 5.111 4.320 -0.001 0.000 0.268 38 A C -0.327 177.364 177.584 0.178 0.000 1.100 38 A CA 0.030 52.132 52.037 0.107 0.000 0.803 38 A CB 0.929 19.963 19.000 0.056 0.000 1.043 38 A HN 0.932 nan 8.150 nan 0.000 0.488 39 L N 1.838 123.129 121.223 0.113 0.000 2.376 39 L HA 0.633 4.973 4.340 -0.001 0.000 0.275 39 L C 0.358 177.224 176.870 -0.008 0.000 0.987 39 L CA 0.306 55.167 54.840 0.036 0.000 0.828 39 L CB 1.755 43.827 42.059 0.023 0.000 1.249 39 L HN 0.944 nan 8.230 nan 0.000 0.409 40 T N 0.251 114.784 114.554 -0.035 0.000 2.900 40 T HA 0.993 5.343 4.350 -0.001 0.000 0.295 40 T C -0.231 174.436 174.700 -0.055 0.000 1.044 40 T CA -0.032 62.046 62.100 -0.036 0.000 0.995 40 T CB 2.319 71.179 68.868 -0.013 0.000 1.072 40 T HN 0.954 nan 8.240 nan 0.000 0.473 41 G N 1.112 109.883 108.800 -0.048 0.000 2.399 41 G HA2 0.559 4.519 3.960 -0.001 0.000 0.256 41 G HA3 0.559 4.519 3.960 -0.001 0.000 0.256 41 G C -0.759 174.137 174.900 -0.005 0.000 1.236 41 G CA -0.072 45.010 45.100 -0.030 0.000 0.914 41 G HN 1.656 nan 8.290 nan 0.000 0.482 42 T N -2.704 111.867 114.554 0.029 0.000 2.909 42 T HA 0.667 5.016 4.350 -0.001 0.000 0.299 42 T C -1.731 173.061 174.700 0.154 0.000 1.073 42 T CA -0.572 61.577 62.100 0.083 0.000 0.999 42 T CB 2.376 71.284 68.868 0.067 0.000 1.098 42 T HN 1.021 nan 8.240 nan 0.000 0.477 43 Y N 0.943 121.301 120.300 0.096 0.000 2.328 43 Y HA 0.604 5.154 4.550 -0.001 0.000 0.337 43 Y C 0.079 176.153 175.900 0.290 0.000 0.966 43 Y CA -0.494 57.714 58.100 0.180 0.000 1.136 43 Y CB 1.250 39.779 38.460 0.115 0.000 1.170 43 Y HN 0.861 nan 8.280 nan 0.000 0.470 51 E N 1.271 121.131 120.200 -0.567 0.000 2.409 51 E HA 0.044 4.393 4.350 -0.001 0.000 0.198 51 E C 0.708 177.150 176.600 -0.264 0.000 1.024 51 E CA 1.333 57.313 56.400 -0.699 0.000 0.861 51 E CB -0.296 28.983 29.700 -0.701 0.000 0.788 51 E HN 0.369 nan 8.360 nan 0.000 0.521 52 S N 0.433 116.035 115.700 -0.163 0.000 2.575 52 S HA 0.162 4.631 4.470 -0.001 0.000 0.237 52 S C 0.311 174.895 174.600 -0.026 0.000 0.975 52 S CA -0.483 57.728 58.200 0.018 0.000 0.960 52 S CB 0.298 63.567 63.200 0.115 0.000 0.822 52 S HN 0.107 nan 8.310 nan 0.000 0.472 53 R N 1.147 121.484 120.500 -0.271 0.000 2.294 53 R HA 0.494 4.833 4.340 -0.001 0.000 0.319 53 R C -1.654 174.397 176.300 -0.416 0.000 0.984 53 R CA -0.275 55.733 56.100 -0.153 0.000 0.861 53 R CB 0.544 30.807 30.300 -0.062 0.000 1.104 53 R HN 0.151 nan 8.270 nan 0.000 0.451 54 Y N 1.870 122.276 120.300 0.178 0.000 2.536 54 Y HA 0.344 4.894 4.550 -0.001 0.000 0.347 54 Y C -0.088 175.837 175.900 0.043 0.000 1.000 54 Y CA -1.078 57.082 58.100 0.100 0.000 1.051 54 Y CB 1.804 40.292 38.460 0.047 0.000 1.259 54 Y HN 0.160 nan 8.280 nan 0.000 0.468 55 V N 4.318 124.318 119.914 0.144 0.000 2.637 55 V HA 0.184 4.304 4.120 -0.001 0.000 0.296 55 V C -0.264 175.844 176.094 0.023 0.000 1.046 55 V CA -0.240 62.098 62.300 0.063 0.000 1.066 55 V CB 0.492 32.339 31.823 0.039 0.000 0.968 55 V HN 0.558 nan 8.190 nan 0.000 0.483 56 L N 3.447 124.668 121.223 -0.004 0.000 2.354 56 L HA 1.005 5.344 4.340 -0.001 0.000 0.269 56 L C -0.426 176.427 176.870 -0.028 0.000 1.005 56 L CA -0.091 54.725 54.840 -0.040 0.000 0.819 56 L CB 2.229 44.192 42.059 -0.160 0.000 1.311 56 L HN 0.556 nan 8.230 nan 0.000 0.423 57 T N 0.820 115.387 114.554 0.021 0.000 2.923 57 T HA 0.906 5.255 4.350 -0.001 0.000 0.311 57 T C -0.524 174.239 174.700 0.106 0.000 1.183 57 T CA 0.158 62.278 62.100 0.034 0.000 1.020 57 T CB 1.420 70.305 68.868 0.027 0.000 1.165 57 T HN 1.375 nan 8.240 nan 0.000 0.482 58 G N 2.539 111.401 108.800 0.103 0.000 2.561 58 G HA2 0.682 4.642 3.960 -0.001 0.000 0.310 58 G HA3 0.682 4.642 3.960 -0.001 0.000 0.310 58 G C -2.033 172.948 174.900 0.136 0.000 1.292 58 G CA -0.762 44.434 45.100 0.160 0.000 0.811 58 G HN 0.717 nan 8.290 nan 0.000 0.482 59 R N -1.055 119.544 120.500 0.165 0.000 2.740 59 R HA 0.623 4.962 4.340 -0.001 0.000 0.273 59 R C -1.582 174.859 176.300 0.235 0.000 0.998 59 R CA -0.661 55.531 56.100 0.152 0.000 0.900 59 R CB 1.683 32.027 30.300 0.072 0.000 1.223 59 R HN 0.890 nan 8.270 nan 0.000 0.466 60 Y N -2.123 118.197 120.300 0.033 0.000 2.615 60 Y HA 0.473 5.023 4.550 -0.001 0.000 0.341 60 Y C -0.861 175.056 175.900 0.028 0.000 1.089 60 Y CA -1.636 56.485 58.100 0.035 0.000 1.049 60 Y CB 1.037 39.504 38.460 0.011 0.000 1.296 60 Y HN 0.447 nan 8.280 nan 0.000 0.470 61 D N 1.175 121.574 120.400 -0.001 0.000 2.338 61 D HA 0.160 4.800 4.640 -0.001 0.000 0.255 61 D C 0.537 176.714 176.300 -0.205 0.000 1.237 61 D CA 0.321 54.260 54.000 -0.102 0.000 0.883 61 D CB 0.956 41.777 40.800 0.035 0.000 1.087 61 D HN 0.685 nan 8.370 nan 0.000 0.485 62 S N 2.266 117.729 115.700 -0.396 0.000 2.631 62 S HA 0.306 4.775 4.470 -0.001 0.000 0.217 62 S C 0.681 175.248 174.600 -0.054 0.000 0.958 62 S CA -0.206 57.803 58.200 -0.319 0.000 0.920 62 S CB 0.245 63.200 63.200 -0.408 0.000 0.776 62 S HN 0.464 nan 8.310 nan 0.000 0.517 63 A N 2.428 125.232 122.820 -0.025 0.000 3.370 63 A HA 0.581 4.900 4.320 -0.001 0.000 0.295 63 A C -2.674 174.934 177.584 0.040 0.000 1.030 63 A CA -1.183 50.864 52.037 0.017 0.000 0.883 63 A CB 0.413 19.412 19.000 -0.002 0.000 1.191 63 A HN 0.388 nan 8.150 nan 0.000 0.507 64 P HA 0.432 nan 4.420 nan 0.000 0.274 64 P C 0.453 177.792 177.300 0.065 0.000 1.256 64 P CA -0.036 63.113 63.100 0.082 0.000 0.795 64 P CB 0.756 32.531 31.700 0.126 0.000 1.038 65 A N 0.865 123.721 122.820 0.059 0.000 2.448 65 A HA 0.321 4.640 4.320 -0.001 0.000 0.239 65 A C 0.916 178.532 177.584 0.052 0.000 1.080 65 A CA 0.532 52.598 52.037 0.048 0.000 0.779 65 A CB -0.723 18.302 19.000 0.042 0.000 1.026 65 A HN 0.639 nan 8.150 nan 0.000 0.499 66 T N -1.773 112.806 114.554 0.042 0.000 3.355 66 T HA 0.301 4.651 4.350 -0.001 0.000 0.276 66 T C -0.235 174.486 174.700 0.034 0.000 1.003 66 T CA 0.278 62.403 62.100 0.042 0.000 0.943 66 T CB -0.219 68.673 68.868 0.040 0.000 1.158 66 T HN 0.673 nan 8.240 nan 0.000 0.513 67 D N 0.258 120.677 120.400 0.032 0.000 2.368 67 D HA 0.339 4.979 4.640 -0.001 0.000 0.218 67 D C 1.650 177.965 176.300 0.025 0.000 1.112 67 D CA 0.122 54.138 54.000 0.026 0.000 0.834 67 D CB -0.334 40.481 40.800 0.024 0.000 0.953 67 D HN 0.502 nan 8.370 nan 0.000 0.505 68 G N 0.059 108.876 108.800 0.029 0.000 2.213 68 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.236 68 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.236 68 G C 0.459 175.374 174.900 0.026 0.000 0.991 68 G CA 0.215 45.329 45.100 0.024 0.000 0.629 68 G HN 0.843 nan 8.290 nan 0.000 0.517 69 S N 0.400 116.120 115.700 0.034 0.000 2.614 69 S HA 0.691 5.161 4.470 -0.001 0.000 0.265 69 S C 1.053 175.682 174.600 0.049 0.000 1.303 69 S CA 0.581 58.803 58.200 0.038 0.000 1.000 69 S CB 1.592 64.816 63.200 0.039 0.000 0.935 69 S HN 1.653 nan 8.310 nan 0.000 0.551 70 G N 0.014 108.845 108.800 0.053 0.000 2.563 70 G HA2 0.483 4.442 3.960 -0.001 0.000 0.283 70 G HA3 0.483 4.442 3.960 -0.001 0.000 0.283 70 G C -0.737 174.235 174.900 0.120 0.000 1.309 70 G CA -0.700 44.442 45.100 0.070 0.000 1.022 70 G HN 0.766 nan 8.290 nan 0.000 0.501 71 T N 0.819 115.487 114.554 0.189 0.000 2.753 71 T HA 0.550 4.900 4.350 -0.001 0.000 0.297 71 T C 0.537 175.367 174.700 0.217 0.000 0.981 71 T CA -0.025 62.215 62.100 0.234 0.000 0.956 71 T CB 0.988 70.068 68.868 0.353 0.000 0.936 71 T HN 0.794 nan 8.240 nan 0.000 0.463 72 A N 4.154 127.075 122.820 0.168 0.000 2.440 72 A HA 0.683 5.002 4.320 -0.001 0.000 0.251 72 A C -0.102 177.594 177.584 0.187 0.000 1.089 72 A CA -0.271 51.856 52.037 0.150 0.000 0.779 72 A CB -0.301 18.761 19.000 0.103 0.000 1.022 72 A HN 0.858 nan 8.150 nan 0.000 0.492 73 L N -0.649 120.686 121.223 0.186 0.000 2.630 73 L HA 1.036 5.376 4.340 -0.001 0.000 0.258 73 L C -0.127 176.856 176.870 0.189 0.000 1.072 73 L CA -0.178 54.794 54.840 0.220 0.000 0.885 73 L CB 1.414 43.628 42.059 0.258 0.000 1.502 73 L HN 1.152 nan 8.230 nan 0.000 0.406 74 G N -1.241 107.693 108.800 0.223 0.000 2.673 74 G HA2 0.650 4.610 3.960 -0.001 0.000 0.292 74 G HA3 0.650 4.610 3.960 -0.001 0.000 0.292 74 G C -2.506 172.560 174.900 0.276 0.000 1.450 74 G CA -0.147 45.037 45.100 0.139 0.000 0.837 74 G HN 1.437 nan 8.290 nan 0.000 0.505 75 W N -0.480 120.856 121.300 0.059 0.000 3.066 75 W HA 0.791 5.451 4.660 -0.000 0.000 0.330 75 W C -1.099 175.497 176.519 0.128 0.000 1.253 75 W CA -1.236 56.111 57.345 0.004 0.000 1.187 75 W CB 0.950 30.306 29.460 -0.173 0.000 1.434 75 W HN 0.610 nan 8.180 nan 0.000 0.572 76 T N 1.762 116.479 114.554 0.271 0.000 2.876 76 T HA 0.651 5.000 4.350 -0.001 0.000 0.289 76 T C -1.424 173.352 174.700 0.128 0.000 1.014 76 T CA -0.688 61.500 62.100 0.146 0.000 0.986 76 T CB 1.862 70.748 68.868 0.029 0.000 1.021 76 T HN 0.460 nan 8.240 nan 0.000 0.458 77 V N 1.969 121.871 119.914 -0.021 0.000 2.483 77 V HA 0.713 4.832 4.120 -0.001 0.000 0.297 77 V C -0.039 175.660 176.094 -0.658 0.000 1.027 77 V CA -1.077 60.993 62.300 -0.384 0.000 0.855 77 V CB 1.570 32.972 31.823 -0.702 0.000 0.995 77 V HN 1.122 nan 8.190 nan 0.000 0.424 78 A N 4.019 126.553 122.820 -0.477 0.000 2.309 78 A HA 0.509 4.828 4.320 -0.001 0.000 0.290 78 A C -0.359 176.953 177.584 -0.453 0.000 1.206 78 A CA -0.357 51.447 52.037 -0.389 0.000 0.850 78 A CB 0.061 18.983 19.000 -0.131 0.000 1.118 78 A HN 0.949 nan 8.150 nan 0.000 0.523 79 W N 3.027 124.223 121.300 -0.173 0.000 1.992 79 W HA 0.246 4.905 4.660 -0.002 0.000 0.449 79 W C 0.858 177.341 176.519 -0.059 0.000 0.617 79 W CA -0.056 57.074 57.345 -0.358 0.000 2.341 79 W CB 0.219 29.453 29.460 -0.377 0.000 1.156 79 W HN 0.492 nan 8.180 nan 0.000 0.538 80 K N 2.751 123.307 120.400 0.260 0.000 2.397 80 K HA 0.215 4.534 4.320 -0.001 0.000 0.253 80 K C -0.571 176.249 176.600 0.366 0.000 0.932 80 K CA -0.386 56.072 56.287 0.285 0.000 0.795 80 K CB 1.148 33.729 32.500 0.135 0.000 1.159 80 K HN 0.227 nan 8.250 nan 0.000 0.424 81 N N 1.473 120.352 118.700 0.297 0.000 3.229 81 N HA 0.219 4.959 4.740 -0.001 0.000 0.315 81 N C 0.017 175.564 175.510 0.063 0.000 1.520 81 N CA -0.631 52.493 53.050 0.124 0.000 0.769 81 N CB 0.055 38.503 38.487 -0.065 0.000 1.766 81 N HN 0.315 nan 8.380 nan 0.000 0.618 82 N N -1.151 117.528 118.700 -0.035 0.000 2.571 82 N HA 0.019 4.758 4.740 -0.001 0.000 0.189 82 N C 0.066 175.372 175.510 -0.341 0.000 1.154 82 N CA 0.724 53.650 53.050 -0.207 0.000 0.907 82 N CB -0.164 38.123 38.487 -0.334 0.000 0.977 82 N HN 0.492 nan 8.380 nan 0.000 0.449 83 Y N 0.018 120.318 120.300 0.001 0.000 2.539 83 Y HA 0.289 4.838 4.550 -0.001 0.000 0.284 83 Y C 0.637 176.558 175.900 0.035 0.000 1.134 83 Y CA 0.012 58.118 58.100 0.010 0.000 1.251 83 Y CB 0.616 39.072 38.460 -0.006 0.000 1.260 83 Y HN -0.174 nan 8.280 nan 0.000 0.528 84 R N -0.083 120.555 120.500 0.230 0.000 2.774 84 R HA 0.463 4.802 4.340 -0.001 0.000 0.272 84 R C -1.720 174.678 176.300 0.163 0.000 1.000 84 R CA -1.021 55.186 56.100 0.178 0.000 0.906 84 R CB 1.457 31.883 30.300 0.209 0.000 1.227 84 R HN -0.168 nan 8.270 nan 0.000 0.468 85 N N 0.178 118.902 118.700 0.039 0.000 2.549 85 N HA 0.303 5.043 4.740 -0.001 0.000 0.290 85 N C -1.112 174.221 175.510 -0.295 0.000 1.122 85 N CA -0.345 52.648 53.050 -0.095 0.000 0.885 85 N CB 2.151 40.528 38.487 -0.183 0.000 1.455 85 N HN 0.778 nan 8.380 nan 0.000 0.521 86 A N 2.340 125.070 122.820 -0.150 0.000 2.379 86 A HA 0.191 4.511 4.320 -0.001 0.000 0.236 86 A C -0.070 177.478 177.584 -0.059 0.000 1.272 86 A CA -0.075 51.886 52.037 -0.126 0.000 0.886 86 A CB -0.528 18.428 19.000 -0.073 0.000 0.962 86 A HN 0.772 nan 8.150 nan 0.000 0.504 87 H N 0.591 119.707 119.070 0.077 0.000 2.592 87 H HA -0.159 4.396 4.556 -0.001 0.000 0.323 87 H C 0.200 175.561 175.328 0.054 0.000 1.117 87 H CA 1.024 57.105 56.048 0.055 0.000 1.120 87 H CB -2.005 27.775 29.762 0.030 0.000 1.561 87 H HN 0.911 nan 8.280 nan 0.000 0.409 88 S N -1.879 113.922 115.700 0.168 0.000 2.615 88 S HA 0.875 5.344 4.470 -0.001 0.000 0.268 88 S C -0.991 173.732 174.600 0.206 0.000 1.146 88 S CA -0.525 57.771 58.200 0.160 0.000 0.818 88 S CB 2.568 65.845 63.200 0.128 0.000 1.111 88 S HN 1.022 nan 8.310 nan 0.000 0.465 89 A N 0.382 123.280 122.820 0.131 0.000 2.549 89 A HA 0.880 5.199 4.320 -0.001 0.000 0.297 89 A C -0.650 176.917 177.584 -0.029 0.000 1.061 89 A CA -0.700 51.321 52.037 -0.027 0.000 0.690 89 A CB 1.815 20.763 19.000 -0.087 0.000 1.287 89 A HN 0.901 nan 8.150 nan 0.000 0.402 90 T N 1.600 116.045 114.554 -0.181 0.000 2.863 90 T HA 0.733 5.082 4.350 -0.001 0.000 0.285 90 T C -0.180 174.240 174.700 -0.467 0.000 1.009 90 T CA 0.053 61.944 62.100 -0.348 0.000 0.989 90 T CB 1.417 69.944 68.868 -0.568 0.000 1.004 90 T HN 1.132 nan 8.240 nan 0.000 0.455 91 T N 0.381 114.665 114.554 -0.451 0.000 2.863 91 T HA 0.668 5.017 4.350 -0.001 0.000 0.285 91 T C -1.136 173.295 174.700 -0.449 0.000 1.009 91 T CA -0.835 61.072 62.100 -0.322 0.000 0.989 91 T CB 1.161 69.937 68.868 -0.154 0.000 1.004 91 T HN 0.551 nan 8.240 nan 0.000 0.455 92 W N 1.671 122.646 121.300 -0.542 0.000 2.532 92 W HA 0.581 5.240 4.660 -0.001 0.000 0.321 92 W C -0.129 176.080 176.519 -0.517 0.000 1.037 92 W CA -0.913 56.057 57.345 -0.626 0.000 1.220 92 W CB 2.299 30.950 29.460 -1.349 0.000 1.361 92 W HN 0.680 nan 8.180 nan 0.000 0.468 93 S N 1.752 117.421 115.700 -0.052 0.000 2.519 93 S HA 0.871 5.341 4.470 -0.001 0.000 0.309 93 S C -0.070 174.559 174.600 0.048 0.000 1.100 93 S CA -0.076 58.115 58.200 -0.014 0.000 1.059 93 S CB 1.301 64.494 63.200 -0.011 0.000 1.008 93 S HN 0.747 nan 8.310 nan 0.000 0.478 94 G N 2.913 111.762 108.800 0.081 0.000 2.494 94 G HA2 0.541 4.501 3.960 -0.001 0.000 0.308 94 G HA3 0.541 4.501 3.960 -0.001 0.000 0.308 94 G C -2.226 172.762 174.900 0.146 0.000 1.263 94 G CA -0.773 44.404 45.100 0.127 0.000 0.840 94 G HN 0.745 nan 8.290 nan 0.000 0.479 95 Q N -1.280 118.616 119.800 0.160 0.000 2.456 95 Q HA 0.617 4.956 4.340 -0.001 0.000 0.283 95 Q C -1.844 174.270 176.000 0.190 0.000 1.084 95 Q CA -1.071 54.833 55.803 0.168 0.000 0.801 95 Q CB 2.867 31.681 28.738 0.127 0.000 1.434 95 Q HN 0.664 nan 8.270 nan 0.000 0.419 96 Y N 1.034 121.373 120.300 0.066 0.000 2.326 96 Y HA 0.526 5.075 4.550 -0.002 0.000 0.337 96 Y C -1.324 174.624 175.900 0.079 0.000 1.023 96 Y CA -0.722 57.401 58.100 0.038 0.000 1.143 96 Y CB 1.253 39.710 38.460 -0.005 0.000 1.183 96 Y HN 0.467 nan 8.280 nan 0.000 0.485 97 V N 7.041 126.643 119.914 -0.519 0.000 2.350 97 V HA 0.591 4.710 4.120 -0.001 0.000 0.285 97 V C 0.694 176.350 176.094 -0.731 0.000 1.014 97 V CA -0.507 61.513 62.300 -0.468 0.000 0.831 97 V CB 0.654 32.383 31.823 -0.158 0.000 1.000 97 V HN 1.055 nan 8.190 nan 0.000 0.433 98 G N 2.506 110.882 108.800 -0.707 0.000 2.588 98 G HA2 0.687 4.646 3.960 -0.001 0.000 0.278 98 G HA3 0.687 4.646 3.960 -0.001 0.000 0.278 98 G C 0.384 175.223 174.900 -0.101 0.000 1.307 98 G CA 0.293 45.169 45.100 -0.374 0.000 1.016 98 G HN 1.676 nan 8.290 nan 0.000 0.503 99 G N -1.931 106.875 108.800 0.011 0.000 2.526 99 G HA2 0.330 4.289 3.960 -0.001 0.000 0.250 99 G HA3 0.330 4.289 3.960 -0.001 0.000 0.250 99 G C 1.079 175.990 174.900 0.018 0.000 1.289 99 G CA 0.613 45.723 45.100 0.017 0.000 0.947 99 G HN 1.727 nan 8.290 nan 0.000 0.517 100 A N -0.669 122.156 122.820 0.009 0.000 1.883 100 A HA 0.124 4.444 4.320 -0.001 0.000 0.217 100 A C 1.555 179.137 177.584 -0.003 0.000 1.186 100 A CA 2.361 54.399 52.037 0.002 0.000 0.624 100 A CB -0.274 18.727 19.000 0.002 0.000 0.822 100 A HN 0.716 nan 8.150 nan 0.000 0.444 101 E N 0.330 120.533 120.200 0.005 0.000 2.464 101 E HA 0.459 4.809 4.350 -0.001 0.000 0.260 101 E C -0.231 176.386 176.600 0.029 0.000 1.318 101 E CA -0.449 55.960 56.400 0.015 0.000 1.571 101 E CB 0.036 29.748 29.700 0.020 0.000 1.525 101 E HN 0.556 nan 8.360 nan 0.000 0.449 102 A N 1.743 124.584 122.820 0.034 0.000 2.445 102 A HA 0.419 4.738 4.320 -0.001 0.000 0.242 102 A C 0.078 177.805 177.584 0.237 0.000 1.075 102 A CA 0.080 52.171 52.037 0.090 0.000 0.777 102 A CB 0.445 19.555 19.000 0.183 0.000 1.013 102 A HN 0.353 nan 8.150 nan 0.000 0.493 103 R N -0.073 120.573 120.500 0.243 0.000 2.740 103 R HA 0.640 4.979 4.340 -0.001 0.000 0.273 103 R C -1.457 174.985 176.300 0.238 0.000 0.998 103 R CA -0.353 55.950 56.100 0.337 0.000 0.900 103 R CB 1.859 32.275 30.300 0.194 0.000 1.223 103 R HN 0.625 nan 8.270 nan 0.000 0.466 104 I N 2.149 122.867 120.570 0.246 0.000 2.382 104 I HA 0.355 4.524 4.170 -0.001 0.000 0.286 104 I C -0.713 175.607 176.117 0.339 0.000 1.002 104 I CA -0.753 60.657 61.300 0.182 0.000 1.135 104 I CB 1.558 39.540 38.000 -0.030 0.000 1.288 104 I HN 0.385 nan 8.210 nan 0.000 0.448 105 N N 5.327 124.185 118.700 0.262 0.000 2.422 105 N HA 0.439 5.178 4.740 -0.001 0.000 0.266 105 N C -0.370 175.306 175.510 0.277 0.000 1.007 105 N CA -0.240 52.965 53.050 0.258 0.000 0.941 105 N CB 2.014 40.603 38.487 0.170 0.000 1.115 105 N HN 0.633 nan 8.380 nan 0.000 0.492 106 T N -1.040 113.721 114.554 0.345 0.000 2.901 106 T HA 0.472 4.822 4.350 -0.001 0.000 0.293 106 T C -0.676 174.198 174.700 0.291 0.000 1.084 106 T CA -0.893 61.407 62.100 0.333 0.000 1.008 106 T CB 2.248 71.411 68.868 0.491 0.000 1.170 106 T HN 0.260 nan 8.240 nan 0.000 0.509 107 Q N 1.004 120.911 119.800 0.178 0.000 2.365 107 Q HA 0.500 4.839 4.340 -0.001 0.000 0.269 107 Q C -1.124 174.878 176.000 0.003 0.000 1.061 107 Q CA -0.921 54.900 55.803 0.031 0.000 0.816 107 Q CB 2.544 31.252 28.738 -0.050 0.000 1.325 107 Q HN 0.848 nan 8.270 nan 0.000 0.446 108 W N 2.084 123.294 121.300 -0.150 0.000 2.975 108 W HA 0.741 5.400 4.660 -0.000 0.000 0.342 108 W C -1.943 174.399 176.519 -0.295 0.000 1.168 108 W CA -1.073 56.042 57.345 -0.382 0.000 1.141 108 W CB 0.706 29.690 29.460 -0.793 0.000 1.445 108 W HN 0.418 nan 8.180 nan 0.000 0.560 109 L N 3.243 124.487 121.223 0.035 0.000 2.381 109 L HA 0.453 4.793 4.340 -0.001 0.000 0.274 109 L C -0.947 175.962 176.870 0.065 0.000 0.988 109 L CA -1.007 53.850 54.840 0.029 0.000 0.824 109 L CB 1.794 43.818 42.059 -0.058 0.000 1.263 109 L HN 0.243 nan 8.230 nan 0.000 0.410 110 L N 2.907 124.222 121.223 0.153 0.000 2.319 110 L HA 0.640 4.980 4.340 -0.001 0.000 0.281 110 L C -0.490 176.401 176.870 0.034 0.000 1.005 110 L CA 0.223 55.104 54.840 0.068 0.000 0.828 110 L CB 1.693 43.796 42.059 0.074 0.000 1.227 110 L HN 0.491 nan 8.230 nan 0.000 0.415 111 T N 3.301 117.863 114.554 0.012 0.000 2.797 111 T HA 0.629 4.978 4.350 -0.001 0.000 0.279 111 T C -0.291 174.418 174.700 0.016 0.000 0.991 111 T CA -0.419 61.681 62.100 0.001 0.000 0.979 111 T CB 1.275 70.137 68.868 -0.010 0.000 0.943 111 T HN 0.651 nan 8.240 nan 0.000 0.444 112 S N 1.267 116.967 115.700 -0.000 0.000 2.549 112 S HA 0.675 5.145 4.470 -0.001 0.000 0.297 112 S C 0.686 175.290 174.600 0.005 0.000 1.115 112 S CA -0.929 57.280 58.200 0.015 0.000 1.059 112 S CB 1.489 64.686 63.200 -0.004 0.000 1.046 112 S HN 0.914 nan 8.310 nan 0.000 0.506 113 G N 1.579 110.396 108.800 0.028 0.000 2.398 113 G HA2 0.469 4.429 3.960 -0.001 0.000 0.246 113 G HA3 0.469 4.429 3.960 -0.001 0.000 0.246 113 G C 0.013 174.897 174.900 -0.027 0.000 1.289 113 G CA -0.104 44.995 45.100 -0.002 0.000 0.869 113 G HN 0.772 nan 8.290 nan 0.000 0.543 114 T N -1.444 113.086 114.554 -0.039 0.000 2.792 114 T HA 0.690 5.039 4.350 -0.001 0.000 0.303 114 T C 0.307 174.985 174.700 -0.036 0.000 1.310 114 T CA -0.171 61.899 62.100 -0.050 0.000 1.007 114 T CB 1.305 70.126 68.868 -0.078 0.000 1.335 114 T HN 0.876 nan 8.240 nan 0.000 0.504 115 T N -0.399 114.138 114.554 -0.029 0.000 2.788 115 T HA 0.364 4.714 4.350 -0.001 0.000 0.287 115 T C 1.059 175.762 174.700 0.004 0.000 1.007 115 T CA -0.241 61.853 62.100 -0.010 0.000 1.005 115 T CB 0.475 69.343 68.868 0.001 0.000 1.012 115 T HN 0.701 nan 8.240 nan 0.000 0.530 116 E N 0.907 121.117 120.200 0.018 0.000 2.085 116 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 116 E C 2.402 179.044 176.600 0.070 0.000 0.994 116 E CA 1.532 57.953 56.400 0.036 0.000 0.801 116 E CB -0.786 28.932 29.700 0.031 0.000 0.743 116 E HN 0.798 nan 8.360 nan 0.000 0.453 117 A N 0.894 123.756 122.820 0.071 0.000 2.076 117 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 117 A C 1.219 178.920 177.584 0.195 0.000 1.160 117 A CA 1.380 53.487 52.037 0.117 0.000 0.653 117 A CB -0.137 18.917 19.000 0.090 0.000 0.801 117 A HN 0.140 nan 8.150 nan 0.000 0.455 118 N N -1.088 117.667 118.700 0.092 0.000 2.235 118 N HA 0.283 5.022 4.740 -0.001 0.000 0.231 118 N C 1.149 176.542 175.510 -0.194 0.000 1.177 118 N CA 0.669 53.698 53.050 -0.035 0.000 0.874 118 N CB 0.352 38.786 38.487 -0.089 0.000 1.097 118 N HN 0.361 nan 8.380 nan 0.000 0.518 119 A N 1.105 123.909 122.820 -0.026 0.000 2.024 119 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 119 A C 1.833 179.391 177.584 -0.043 0.000 1.164 119 A CA 0.845 52.862 52.037 -0.033 0.000 0.643 119 A CB -0.874 18.150 19.000 0.040 0.000 0.806 119 A HN 0.625 nan 8.150 nan 0.000 0.451 120 W N 1.006 122.302 121.300 -0.006 0.000 2.465 120 W HA -0.062 4.597 4.660 -0.002 0.000 0.268 120 W C 0.842 177.356 176.519 -0.008 0.000 1.242 120 W CA 1.108 58.448 57.345 -0.008 0.000 1.248 120 W CB -0.510 28.945 29.460 -0.008 0.000 1.118 120 W HN 0.509 nan 8.180 nan 0.000 0.587 121 K N 1.309 121.135 120.400 -0.956 0.000 2.498 121 K HA 0.225 4.544 4.320 -0.001 0.000 0.207 121 K C 1.271 177.628 176.600 -0.405 0.000 1.033 121 K CA 0.623 56.409 56.287 -0.836 0.000 1.138 121 K CB -0.082 31.642 32.500 -1.293 0.000 0.860 121 K HN -0.029 nan 8.250 nan 0.000 0.490 122 S N -0.575 114.972 115.700 -0.255 0.000 2.558 122 S HA 0.035 4.504 4.470 -0.001 0.000 0.217 122 S C 0.296 174.843 174.600 -0.089 0.000 0.975 122 S CA -0.237 57.872 58.200 -0.151 0.000 0.912 122 S CB -0.026 63.112 63.200 -0.104 0.000 0.776 122 S HN 0.168 nan 8.310 nan 0.000 0.526 123 T N 2.461 116.971 114.554 -0.074 0.000 2.841 123 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 123 T C -0.652 174.028 174.700 -0.033 0.000 0.991 123 T CA -0.612 61.466 62.100 -0.038 0.000 0.966 123 T CB 1.546 70.397 68.868 -0.030 0.000 0.962 123 T HN 0.174 nan 8.240 nan 0.000 0.438 124 L N 2.612 123.836 121.223 0.002 0.000 2.399 124 L HA 0.828 5.167 4.340 -0.001 0.000 0.265 124 L C -0.077 176.740 176.870 -0.089 0.000 1.089 124 L CA -0.984 53.859 54.840 0.005 0.000 0.802 124 L CB 1.429 43.564 42.059 0.127 0.000 1.180 124 L HN 0.337 nan 8.230 nan 0.000 0.454 125 V N 0.679 120.434 119.914 -0.265 0.000 2.823 125 V HA 0.993 5.112 4.120 -0.001 0.000 0.312 125 V C -0.250 175.262 176.094 -0.971 0.000 1.072 125 V CA 0.121 62.090 62.300 -0.552 0.000 0.937 125 V CB 1.901 33.524 31.823 -0.333 0.000 1.013 125 V HN 0.861 nan 8.190 nan 0.000 0.430 126 G N 3.414 111.232 108.800 -1.636 0.000 2.548 126 G HA2 0.676 4.635 3.960 -0.001 0.000 0.301 126 G HA3 0.676 4.635 3.960 -0.001 0.000 0.301 126 G C -1.637 172.558 174.900 -1.174 0.000 1.349 126 G CA -0.122 44.075 45.100 -1.505 0.000 0.792 126 G HN 1.604 nan 8.290 nan 0.000 0.481 127 H N -2.342 116.460 119.070 -0.448 0.000 2.980 127 H HA 0.895 5.451 4.556 -0.001 0.000 0.367 127 H C -0.581 174.951 175.328 0.341 0.000 1.206 127 H CA -0.758 55.258 56.048 -0.053 0.000 1.126 127 H CB 2.092 31.825 29.762 -0.047 0.000 1.838 127 H HN 1.221 nan 8.280 nan 0.000 0.552 128 A N 1.408 124.460 122.820 0.386 0.000 2.540 128 A HA 0.566 4.885 4.320 -0.001 0.000 0.297 128 A C -1.126 176.555 177.584 0.162 0.000 1.056 128 A CA -0.703 51.468 52.037 0.222 0.000 0.700 128 A CB 1.639 20.819 19.000 0.300 0.000 1.280 128 A HN 0.745 nan 8.150 nan 0.000 0.398 129 T N 2.149 116.706 114.554 0.006 0.000 2.794 129 T HA 0.655 5.005 4.350 -0.001 0.000 0.280 129 T C -0.984 173.660 174.700 -0.094 0.000 0.987 129 T CA 0.200 62.345 62.100 0.076 0.000 0.993 129 T CB 0.096 69.049 68.868 0.141 0.000 0.939 129 T HN 0.335 nan 8.240 nan 0.000 0.449 130 F N 2.062 122.191 119.950 0.298 0.000 2.480 130 F HA 0.578 5.104 4.527 -0.002 0.000 0.329 130 F C 1.029 177.068 175.800 0.398 0.000 1.091 130 F CA -0.836 57.365 58.000 0.336 0.000 0.972 130 F CB 1.895 41.106 39.000 0.352 0.000 1.150 130 F HN 0.460 nan 8.300 nan 0.000 0.467 131 T N -0.195 114.652 114.554 0.490 0.000 2.887 131 T HA 0.515 4.865 4.350 -0.001 0.000 0.288 131 T C -0.576 173.998 174.700 -0.211 0.000 1.021 131 T CA -1.019 61.254 62.100 0.288 0.000 1.000 131 T CB 2.035 71.019 68.868 0.193 0.000 1.034 131 T HN 0.609 nan 8.240 nan 0.000 0.467 132 K N 0.000 120.039 120.400 -0.602 0.000 2.780 132 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 132 K CA 0.000 55.584 56.287 -1.171 0.000 0.838 132 K CB 0.000 31.700 32.500 -1.334 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543