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 3f1z_1_H DATA FIRST_RESID 37 DATA SEQUENCE PGDDAVASXQ TYSVAQFLQP FTLNPAKASS DYLGKWVKVR GVIVDIRRKS DATA SEQUENCE GIAGSYYFIV TXRDEQNKTD KRLTFNFGSH NSADVEALSN GSVATIVGQV DATA SEQUENCE HQVQDSTIPT LQNPKVVK 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.140 177.300 -0.267 0.000 1.155 37 P CA 0.000 62.810 63.100 -0.483 0.000 0.800 37 P CB 0.000 31.148 31.700 -0.920 0.000 0.726 38 G N 0.784 109.480 108.800 -0.172 0.000 2.569 38 G HA2 0.185 4.145 3.960 -0.000 0.000 0.249 38 G HA3 0.185 4.145 3.960 -0.000 0.000 0.249 38 G C 0.727 175.572 174.900 -0.090 0.000 1.216 38 G CA -0.329 44.708 45.100 -0.106 0.000 0.845 38 G HN 0.388 nan 8.290 nan 0.000 0.568 39 D N 0.992 121.355 120.400 -0.063 0.000 2.149 39 D HA -0.140 4.499 4.640 -0.000 0.000 0.194 39 D C 1.747 178.024 176.300 -0.039 0.000 1.001 39 D CA 1.536 55.508 54.000 -0.047 0.000 0.849 39 D CB 0.004 40.785 40.800 -0.033 0.000 0.939 39 D HN 0.421 nan 8.370 nan 0.000 0.449 40 D N 0.266 120.645 120.400 -0.036 0.000 2.144 40 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 40 D C 2.031 178.314 176.300 -0.029 0.000 0.984 40 D CA 1.339 55.322 54.000 -0.027 0.000 0.834 40 D CB -0.340 40.446 40.800 -0.023 0.000 0.955 40 D HN 0.187 nan 8.370 nan 0.000 0.465 41 A N 0.248 123.041 122.820 -0.045 0.000 1.969 41 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 41 A C 2.409 179.968 177.584 -0.042 0.000 1.169 41 A CA 0.894 52.902 52.037 -0.048 0.000 0.635 41 A CB -0.591 18.359 19.000 -0.082 0.000 0.810 41 A HN 0.138 nan 8.150 nan 0.000 0.445 42 V N -0.174 119.708 119.914 -0.052 0.000 2.270 42 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 42 V C 3.082 179.171 176.094 -0.008 0.000 1.043 42 V CA 1.856 64.135 62.300 -0.035 0.000 1.014 42 V CB -1.201 30.595 31.823 -0.045 0.000 0.645 42 V HN 0.602 nan 8.190 nan 0.000 0.447 43 A N -0.742 122.071 122.820 -0.012 0.000 1.958 43 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 43 A C 1.861 179.447 177.584 0.003 0.000 1.178 43 A CA 2.027 54.062 52.037 -0.004 0.000 0.642 43 A CB -0.537 18.459 19.000 -0.007 0.000 0.816 43 A HN 0.497 nan 8.150 nan 0.000 0.453 47 T N 2.257 116.817 114.554 0.010 0.000 2.743 47 T HA 0.449 4.798 4.350 -0.000 0.000 0.292 47 T C -1.060 173.687 174.700 0.078 0.000 0.972 47 T CA -0.237 61.908 62.100 0.075 0.000 0.967 47 T CB -0.046 68.857 68.868 0.059 0.000 0.926 47 T HN 0.321 nan 8.240 nan 0.000 0.459 48 Y N 1.981 122.320 120.300 0.066 0.000 2.301 48 Y HA 0.394 4.944 4.550 -0.000 0.000 0.328 48 Y C 1.415 177.367 175.900 0.087 0.000 1.242 48 Y CA -0.473 57.685 58.100 0.097 0.000 1.323 48 Y CB 0.838 39.372 38.460 0.124 0.000 1.266 48 Y HN 0.650 nan 8.280 nan 0.000 0.527 49 S N -0.352 115.518 115.700 0.282 0.000 2.693 49 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 49 S C 0.775 175.520 174.600 0.241 0.000 1.192 49 S CA -0.767 57.554 58.200 0.202 0.000 0.994 49 S CB 1.156 64.444 63.200 0.147 0.000 1.012 49 S HN 0.449 nan 8.310 nan 0.000 0.550 50 V N 1.501 121.524 119.914 0.180 0.000 2.287 50 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 50 V C 3.002 179.197 176.094 0.169 0.000 1.053 50 V CA 2.410 64.816 62.300 0.176 0.000 1.027 50 V CB -1.795 30.102 31.823 0.125 0.000 0.646 50 V HN 1.013 nan 8.190 nan 0.000 0.447 51 A N -1.021 121.882 122.820 0.139 0.000 1.908 51 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 51 A C 2.197 179.877 177.584 0.159 0.000 1.181 51 A CA 2.187 54.295 52.037 0.118 0.000 0.627 51 A CB -0.530 18.527 19.000 0.094 0.000 0.818 51 A HN 0.619 nan 8.150 nan 0.000 0.445 52 Q N -1.981 117.954 119.800 0.226 0.000 2.020 52 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 52 Q C 1.968 178.222 176.000 0.424 0.000 0.982 52 Q CA 1.743 57.736 55.803 0.316 0.000 0.838 52 Q CB -0.302 28.658 28.738 0.371 0.000 0.899 52 Q HN 0.741 nan 8.270 nan 0.000 0.423 53 F N 0.878 120.975 119.950 0.246 0.000 2.134 53 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 53 F C 1.623 177.449 175.800 0.044 0.000 1.097 53 F CA 1.214 59.185 58.000 -0.048 0.000 1.264 53 F CB -0.085 38.703 39.000 -0.353 0.000 1.001 53 F HN -0.018 nan 8.300 nan 0.000 0.479 54 L N 0.040 121.199 121.223 -0.107 0.000 2.395 54 L HA -0.107 4.233 4.340 -0.000 0.000 0.218 54 L C 2.312 179.201 176.870 0.032 0.000 1.130 54 L CA 0.768 55.518 54.840 -0.150 0.000 0.826 54 L CB -0.714 41.289 42.059 -0.092 0.000 0.941 54 L HN 0.243 nan 8.230 nan 0.000 0.451 55 Q N 1.588 121.428 119.800 0.067 0.000 2.077 55 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 55 Q C -0.701 175.330 176.000 0.051 0.000 0.989 55 Q CA 2.191 58.037 55.803 0.072 0.000 0.853 55 Q CB -1.219 27.576 28.738 0.095 0.000 0.907 55 Q HN 0.236 nan 8.270 nan 0.000 0.418 56 P HA -0.073 nan 4.420 nan 0.000 0.219 56 P C 0.584 177.794 177.300 -0.150 0.000 1.150 56 P CA 1.093 64.155 63.100 -0.063 0.000 0.814 56 P CB -0.194 31.456 31.700 -0.084 0.000 0.787 57 F N -0.588 119.284 119.950 -0.129 0.000 2.365 57 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 57 F C 2.171 177.918 175.800 -0.088 0.000 1.090 57 F CA 1.299 59.218 58.000 -0.135 0.000 1.408 57 F CB -1.425 37.438 39.000 -0.229 0.000 1.060 57 F HN -0.101 nan 8.300 nan 0.000 0.534 58 T N -0.118 114.490 114.554 0.090 0.000 2.942 58 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 58 T C 1.921 176.632 174.700 0.019 0.000 1.062 58 T CA 0.670 62.797 62.100 0.045 0.000 1.139 58 T CB -0.181 68.709 68.868 0.036 0.000 0.883 58 T HN -0.009 nan 8.240 nan 0.000 0.468 59 L N 1.037 122.260 121.223 0.000 0.000 2.023 59 L HA 0.272 4.612 4.340 -0.000 0.000 0.205 59 L C 0.813 177.666 176.870 -0.028 0.000 1.073 59 L CA 1.359 56.190 54.840 -0.015 0.000 0.745 59 L CB -0.257 41.788 42.059 -0.023 0.000 0.900 59 L HN 0.196 nan 8.230 nan 0.000 0.435 60 N N -1.310 117.357 118.700 -0.056 0.000 2.747 60 N HA 0.154 4.894 4.740 -0.000 0.000 0.262 60 N C -2.382 173.063 175.510 -0.108 0.000 1.261 60 N CA -1.077 51.934 53.050 -0.064 0.000 0.809 60 N CB 1.590 40.037 38.487 -0.067 0.000 1.450 60 N HN -0.154 nan 8.380 nan 0.000 0.560 61 P HA 0.035 nan 4.420 nan 0.000 0.229 61 P C 0.932 178.216 177.300 -0.026 0.000 1.160 61 P CA 0.536 63.640 63.100 0.006 0.000 0.777 61 P CB 0.461 32.250 31.700 0.149 0.000 0.814 62 A N 0.816 123.615 122.820 -0.035 0.000 1.872 62 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 62 A C 2.372 179.915 177.584 -0.068 0.000 1.187 62 A CA 1.977 53.995 52.037 -0.031 0.000 0.614 62 A CB -0.986 18.001 19.000 -0.021 0.000 0.826 62 A HN 0.088 nan 8.150 nan 0.000 0.442 63 K N 0.419 120.760 120.400 -0.098 0.000 2.026 63 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 63 K C 1.987 178.480 176.600 -0.179 0.000 1.048 63 K CA 1.873 58.091 56.287 -0.116 0.000 0.929 63 K CB -0.625 31.811 32.500 -0.107 0.000 0.713 63 K HN 0.286 nan 8.250 nan 0.000 0.439 64 A N 0.024 122.655 122.820 -0.314 0.000 1.902 64 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 64 A C 2.365 179.742 177.584 -0.345 0.000 1.181 64 A CA 2.276 53.999 52.037 -0.523 0.000 0.623 64 A CB -1.263 16.983 19.000 -1.258 0.000 0.818 64 A HN 0.486 nan 8.150 nan 0.000 0.443 65 S N -0.607 114.960 115.700 -0.223 0.000 2.368 65 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 65 S C 2.356 176.992 174.600 0.060 0.000 1.030 65 S CA 2.056 60.308 58.200 0.088 0.000 0.999 65 S CB -0.483 62.803 63.200 0.142 0.000 0.844 65 S HN 0.702 nan 8.310 nan 0.000 0.459 66 S N 0.798 116.492 115.700 -0.010 0.000 2.368 66 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 66 S C 1.576 176.160 174.600 -0.027 0.000 1.029 66 S CA 1.649 59.840 58.200 -0.016 0.000 0.988 66 S CB -0.797 62.382 63.200 -0.035 0.000 0.838 66 S HN 0.599 nan 8.310 nan 0.000 0.462 67 D N -0.123 120.233 120.400 -0.073 0.000 2.144 67 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 67 D C 1.185 177.409 176.300 -0.128 0.000 0.984 67 D CA 1.182 55.099 54.000 -0.138 0.000 0.834 67 D CB -0.341 40.308 40.800 -0.251 0.000 0.955 67 D HN 0.549 nan 8.370 nan 0.000 0.465 68 Y N 0.169 120.465 120.300 -0.007 0.000 2.466 68 Y HA 0.151 4.701 4.550 -0.000 0.000 0.272 68 Y C 0.613 176.543 175.900 0.049 0.000 1.169 68 Y CA -0.620 57.517 58.100 0.063 0.000 1.285 68 Y CB 0.013 38.567 38.460 0.158 0.000 1.078 68 Y HN -0.107 nan 8.280 nan 0.000 0.523 69 L N 0.599 121.909 121.223 0.146 0.000 2.601 69 L HA 0.198 4.538 4.340 -0.000 0.000 0.277 69 L C 1.319 178.209 176.870 0.032 0.000 1.219 69 L CA 1.213 56.098 54.840 0.074 0.000 0.915 69 L CB 0.002 42.076 42.059 0.024 0.000 1.160 69 L HN 0.500 nan 8.230 nan 0.000 0.494 70 G N 2.757 111.546 108.800 -0.017 0.000 2.184 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 70 G C 0.553 175.390 174.900 -0.104 0.000 0.975 70 G CA 0.571 45.620 45.100 -0.085 0.000 0.642 70 G HN 0.622 nan 8.290 nan 0.000 0.536 71 K N -0.911 119.487 120.400 -0.004 0.000 2.087 71 K HA 0.521 4.841 4.320 -0.000 0.000 0.255 71 K C -0.429 176.143 176.600 -0.046 0.000 0.988 71 K CA -0.673 55.663 56.287 0.082 0.000 0.915 71 K CB 0.872 33.523 32.500 0.251 0.000 1.043 71 K HN 0.183 nan 8.250 nan 0.000 0.457 72 W N 1.232 122.608 121.300 0.127 0.000 2.496 72 W HA 0.424 5.084 4.660 -0.000 0.000 0.327 72 W C -0.480 176.078 176.519 0.064 0.000 1.086 72 W CA -0.578 56.809 57.345 0.069 0.000 1.222 72 W CB 1.491 30.989 29.460 0.063 0.000 1.304 72 W HN 0.229 nan 8.180 nan 0.000 0.547 73 V N 0.146 120.173 119.914 0.187 0.000 2.925 73 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 73 V C -1.076 175.049 176.094 0.053 0.000 1.104 73 V CA -1.744 60.577 62.300 0.035 0.000 0.954 73 V CB 1.825 33.366 31.823 -0.470 0.000 1.022 73 V HN 0.556 nan 8.190 nan 0.000 0.427 74 K N 2.839 123.319 120.400 0.133 0.000 2.449 74 K HA 0.754 5.074 4.320 -0.000 0.000 0.257 74 K C -1.651 175.033 176.600 0.141 0.000 0.989 74 K CA -0.489 55.873 56.287 0.126 0.000 0.916 74 K CB 1.741 34.317 32.500 0.126 0.000 1.136 74 K HN 0.755 nan 8.250 nan 0.000 0.439 75 V N 4.356 124.322 119.914 0.087 0.000 2.555 75 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 75 V C -0.303 175.858 176.094 0.112 0.000 1.038 75 V CA -0.953 61.411 62.300 0.107 0.000 0.887 75 V CB 1.561 33.407 31.823 0.038 0.000 0.991 75 V HN 0.746 nan 8.190 nan 0.000 0.434 76 R N 2.211 122.779 120.500 0.113 0.000 2.562 76 R HA 0.791 5.131 4.340 -0.000 0.000 0.298 76 R C -0.165 176.186 176.300 0.084 0.000 0.961 76 R CA 0.033 56.179 56.100 0.076 0.000 0.881 76 R CB 1.921 32.258 30.300 0.062 0.000 1.159 76 R HN 1.005 nan 8.270 nan 0.000 0.450 77 G N 1.262 110.100 108.800 0.063 0.000 2.488 77 G HA2 0.267 4.227 3.960 -0.000 0.000 0.301 77 G HA3 0.267 4.227 3.960 -0.000 0.000 0.301 77 G C -1.726 173.200 174.900 0.042 0.000 1.339 77 G CA -0.646 44.493 45.100 0.065 0.000 0.803 77 G HN 0.411 nan 8.290 nan 0.000 0.482 78 V N 1.719 121.659 119.914 0.043 0.000 2.461 78 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 78 V C 0.328 176.442 176.094 0.033 0.000 1.047 78 V CA -0.748 61.568 62.300 0.028 0.000 0.955 78 V CB 1.174 33.012 31.823 0.025 0.000 0.988 78 V HN 0.484 nan 8.190 nan 0.000 0.471 79 I N 6.192 126.772 120.570 0.016 0.000 2.533 79 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 79 I C 1.086 177.216 176.117 0.022 0.000 1.109 79 I CA 0.614 61.925 61.300 0.019 0.000 1.412 79 I CB 1.241 39.232 38.000 -0.015 0.000 1.396 79 I HN 0.608 nan 8.210 nan 0.000 0.543 80 V N 1.600 121.537 119.914 0.037 0.000 3.570 80 V HA 0.384 4.504 4.120 -0.000 0.000 0.257 80 V C 0.256 176.368 176.094 0.030 0.000 1.272 80 V CA 0.197 62.515 62.300 0.031 0.000 1.079 80 V CB 0.520 32.364 31.823 0.035 0.000 0.829 80 V HN 0.704 nan 8.190 nan 0.000 0.454 81 D N -0.813 119.613 120.400 0.042 0.000 2.859 81 D HA 0.690 5.330 4.640 -0.000 0.000 0.223 81 D C -1.337 174.993 176.300 0.050 0.000 1.218 81 D CA -0.305 53.719 54.000 0.041 0.000 0.850 81 D CB 2.437 43.267 40.800 0.049 0.000 1.656 81 D HN 0.253 nan 8.370 nan 0.000 0.484 82 I N 2.279 122.871 120.570 0.036 0.000 2.619 82 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 82 I C -0.711 175.445 176.117 0.064 0.000 1.100 82 I CA -0.798 60.525 61.300 0.038 0.000 1.043 82 I CB 2.249 40.234 38.000 -0.024 0.000 1.239 82 I HN 0.232 nan 8.210 nan 0.000 0.420 83 R N 4.380 124.953 120.500 0.122 0.000 2.563 83 R HA 0.390 4.730 4.340 -0.000 0.000 0.262 83 R C -1.416 174.961 176.300 0.129 0.000 1.128 83 R CA -0.797 55.361 56.100 0.098 0.000 0.969 83 R CB 2.266 32.597 30.300 0.051 0.000 1.251 83 R HN 0.712 nan 8.270 nan 0.000 0.442 84 R N 3.360 123.889 120.500 0.048 0.000 2.349 84 R HA 0.352 4.692 4.340 -0.000 0.000 0.299 84 R C -0.903 175.208 176.300 -0.314 0.000 1.027 84 R CA -0.375 55.599 56.100 -0.210 0.000 0.958 84 R CB 0.908 31.087 30.300 -0.203 0.000 1.047 84 R HN 0.371 nan 8.270 nan 0.000 0.468 85 K N 1.942 122.011 120.400 -0.551 0.000 2.375 85 K HA 0.268 4.588 4.320 -0.000 0.000 0.249 85 K C -0.868 175.471 176.600 -0.435 0.000 0.942 85 K CA -0.774 55.172 56.287 -0.569 0.000 0.806 85 K CB 2.355 34.262 32.500 -0.989 0.000 1.227 85 K HN 0.626 nan 8.250 nan 0.000 0.430 86 S N 0.477 116.066 115.700 -0.185 0.000 2.564 86 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 86 S C 0.412 175.075 174.600 0.105 0.000 1.333 86 S CA -0.413 57.772 58.200 -0.025 0.000 1.048 86 S CB 0.984 64.183 63.200 -0.002 0.000 0.900 86 S HN 0.702 nan 8.310 nan 0.000 0.505 87 G N 1.137 110.037 108.800 0.166 0.000 2.667 87 G HA2 0.688 4.648 3.960 -0.000 0.000 0.310 87 G HA3 0.688 4.648 3.960 -0.000 0.000 0.310 87 G C -0.670 174.299 174.900 0.115 0.000 1.259 87 G CA -0.869 44.361 45.100 0.217 0.000 1.019 87 G HN 0.557 nan 8.290 nan 0.000 0.496 88 I N -0.042 120.576 120.570 0.080 0.000 2.783 88 I HA 0.527 4.697 4.170 -0.000 0.000 0.312 88 I C 1.134 177.274 176.117 0.037 0.000 0.988 88 I CA 0.163 61.491 61.300 0.047 0.000 1.182 88 I CB 1.579 39.595 38.000 0.027 0.000 1.368 88 I HN 0.973 nan 8.210 nan 0.000 0.511 89 A N 3.654 126.491 122.820 0.028 0.000 2.610 89 A HA 0.076 4.396 4.320 -0.000 0.000 0.299 89 A C 1.313 178.914 177.584 0.028 0.000 1.487 89 A CA 0.715 52.766 52.037 0.022 0.000 0.743 89 A CB -2.182 16.826 19.000 0.013 0.000 1.070 89 A HN 2.241 nan 8.150 nan 0.000 0.439 90 G N -1.645 107.179 108.800 0.039 0.000 2.225 90 G HA2 0.043 4.003 3.960 -0.000 0.000 0.267 90 G HA3 0.043 4.003 3.960 -0.000 0.000 0.267 90 G C 0.634 175.574 174.900 0.066 0.000 1.024 90 G CA 1.555 46.686 45.100 0.051 0.000 0.784 90 G HN 2.731 nan 8.290 nan 0.000 0.507 91 S N -0.920 114.819 115.700 0.065 0.000 2.726 91 S HA 0.947 5.417 4.470 -0.000 0.000 0.308 91 S C -0.432 174.239 174.600 0.118 0.000 1.115 91 S CA -0.269 57.954 58.200 0.037 0.000 0.965 91 S CB 2.368 65.563 63.200 -0.008 0.000 1.145 91 S HN 1.623 nan 8.310 nan 0.000 0.532 92 Y N -1.820 118.494 120.300 0.024 0.000 2.644 92 Y HA 0.855 5.405 4.550 -0.000 0.000 0.338 92 Y C -1.024 174.858 175.900 -0.029 0.000 1.119 92 Y CA -1.676 56.384 58.100 -0.067 0.000 1.060 92 Y CB 0.612 38.948 38.460 -0.207 0.000 1.294 92 Y HN 1.009 nan 8.280 nan 0.000 0.472 93 Y N -1.049 119.164 120.300 -0.145 0.000 2.705 93 Y HA 0.838 5.388 4.550 -0.000 0.000 0.332 93 Y C -2.414 173.289 175.900 -0.329 0.000 1.221 93 Y CA -2.633 55.352 58.100 -0.192 0.000 1.059 93 Y CB 1.277 39.721 38.460 -0.028 0.000 1.298 93 Y HN 0.535 nan 8.280 nan 0.000 0.459 94 F N 1.835 121.945 119.950 0.267 0.000 2.546 94 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 94 F C -0.735 175.249 175.800 0.306 0.000 1.076 94 F CA -1.073 57.016 58.000 0.148 0.000 0.928 94 F CB 1.950 41.019 39.000 0.115 0.000 1.189 94 F HN 0.233 nan 8.300 nan 0.000 0.465 95 I N 3.423 124.221 120.570 0.380 0.000 2.389 95 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 95 I C -0.674 175.624 176.117 0.302 0.000 0.999 95 I CA -0.783 60.727 61.300 0.351 0.000 1.129 95 I CB 1.440 39.588 38.000 0.247 0.000 1.288 95 I HN 0.220 nan 8.210 nan 0.000 0.444 96 V N 6.489 126.625 119.914 0.370 0.000 2.409 96 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 96 V C 0.369 176.658 176.094 0.325 0.000 1.020 96 V CA -0.268 62.207 62.300 0.293 0.000 0.848 96 V CB 2.050 34.048 31.823 0.292 0.000 0.990 96 V HN 0.841 nan 8.190 nan 0.000 0.430 100 D N 0.714 121.154 120.400 0.066 0.000 2.488 100 D HA -0.052 4.588 4.640 -0.000 0.000 0.238 100 D C 0.781 177.115 176.300 0.056 0.000 1.138 100 D CA 0.405 54.447 54.000 0.069 0.000 0.873 100 D CB 1.156 41.996 40.800 0.066 0.000 1.183 100 D HN 0.632 nan 8.370 nan 0.000 0.458 101 E N 1.827 122.062 120.200 0.057 0.000 2.204 101 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 101 E C 0.812 177.435 176.600 0.037 0.000 0.990 101 E CA 1.053 57.480 56.400 0.044 0.000 0.821 101 E CB 0.227 29.953 29.700 0.044 0.000 0.750 101 E HN 0.596 nan 8.360 nan 0.000 0.477 102 Q N -0.480 119.344 119.800 0.041 0.000 2.159 102 Q HA 0.147 4.487 4.340 -0.000 0.000 0.217 102 Q C -0.498 175.522 176.000 0.034 0.000 0.818 102 Q CA -0.234 55.590 55.803 0.034 0.000 1.008 102 Q CB 0.847 29.605 28.738 0.035 0.000 1.148 102 Q HN 0.198 nan 8.270 nan 0.000 0.491 103 N N 1.131 119.853 118.700 0.037 0.000 2.725 103 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 103 N C 0.168 175.699 175.510 0.035 0.000 1.103 103 N CA 0.908 53.978 53.050 0.034 0.000 0.707 103 N CB -0.647 37.856 38.487 0.027 0.000 1.043 103 N HN 0.405 nan 8.380 nan 0.000 0.553 104 K N -0.527 119.898 120.400 0.041 0.000 2.442 104 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 104 K C 0.925 177.549 176.600 0.041 0.000 1.042 104 K CA 0.833 57.145 56.287 0.042 0.000 0.958 104 K CB 0.260 32.789 32.500 0.049 0.000 0.766 104 K HN 0.271 nan 8.250 nan 0.000 0.474 105 T N 0.267 114.845 114.554 0.041 0.000 2.894 105 T HA 0.105 4.455 4.350 -0.000 0.000 0.309 105 T C -1.090 173.628 174.700 0.030 0.000 1.208 105 T CA -0.869 61.251 62.100 0.035 0.000 1.016 105 T CB 1.622 70.513 68.868 0.038 0.000 1.192 105 T HN 0.100 nan 8.240 nan 0.000 0.491 106 D N 1.441 121.855 120.400 0.023 0.000 2.349 106 D HA 0.176 4.815 4.640 -0.000 0.000 0.214 106 D C 0.239 176.549 176.300 0.016 0.000 1.063 106 D CA -0.041 53.971 54.000 0.020 0.000 0.847 106 D CB 0.110 40.920 40.800 0.017 0.000 0.933 106 D HN 0.355 nan 8.370 nan 0.000 0.513 107 K N 0.610 121.018 120.400 0.013 0.000 2.270 107 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 107 K C -0.049 176.555 176.600 0.007 0.000 1.023 107 K CA -0.429 55.859 56.287 0.001 0.000 0.955 107 K CB 1.097 33.589 32.500 -0.013 0.000 0.975 107 K HN -0.116 nan 8.250 nan 0.000 0.471 108 R N 1.283 121.784 120.500 0.000 0.000 2.668 108 R HA 0.394 4.734 4.340 -0.000 0.000 0.279 108 R C -0.948 175.344 176.300 -0.015 0.000 0.976 108 R CA -0.824 55.284 56.100 0.014 0.000 0.978 108 R CB 0.772 31.089 30.300 0.028 0.000 1.133 108 R HN 0.341 nan 8.270 nan 0.000 0.484 109 L N 1.259 122.484 121.223 0.003 0.000 2.295 109 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 109 L C -0.560 176.267 176.870 -0.072 0.000 1.035 109 L CA 0.164 54.955 54.840 -0.082 0.000 0.806 109 L CB 1.715 43.733 42.059 -0.068 0.000 1.214 109 L HN 0.850 nan 8.230 nan 0.000 0.426 110 T N 0.941 115.384 114.554 -0.186 0.000 2.918 110 T HA 0.716 5.066 4.350 -0.000 0.000 0.286 110 T C -0.540 173.979 174.700 -0.302 0.000 1.026 110 T CA -0.489 61.571 62.100 -0.067 0.000 1.031 110 T CB 1.100 69.959 68.868 -0.015 0.000 1.046 110 T HN 0.247 nan 8.240 nan 0.000 0.479 111 F N 1.332 121.302 119.950 0.033 0.000 2.551 111 F HA 0.520 5.047 4.527 -0.000 0.000 0.316 111 F C 0.239 176.066 175.800 0.046 0.000 1.089 111 F CA -1.134 56.847 58.000 -0.032 0.000 0.915 111 F CB 2.069 41.068 39.000 -0.002 0.000 1.186 111 F HN 0.574 nan 8.300 nan 0.000 0.456 112 N N 3.306 122.047 118.700 0.069 0.000 2.558 112 N HA 0.305 5.045 4.740 -0.000 0.000 0.242 112 N C -1.619 173.935 175.510 0.074 0.000 0.979 112 N CA -0.265 52.868 53.050 0.138 0.000 0.931 112 N CB 0.289 38.770 38.487 -0.009 0.000 1.122 112 N HN 0.317 nan 8.380 nan 0.000 0.508 113 F N 0.803 120.905 119.950 0.253 0.000 2.394 113 F HA 0.499 5.026 4.527 -0.000 0.000 0.340 113 F C 1.592 177.542 175.800 0.250 0.000 1.105 113 F CA -0.408 57.712 58.000 0.200 0.000 1.124 113 F CB 1.366 40.475 39.000 0.181 0.000 1.145 113 F HN 0.338 nan 8.300 nan 0.000 0.505 114 G N 0.350 109.295 108.800 0.243 0.000 2.562 114 G HA2 0.317 4.277 3.960 -0.000 0.000 0.275 114 G HA3 0.317 4.277 3.960 -0.000 0.000 0.275 114 G C 0.781 175.775 174.900 0.156 0.000 1.196 114 G CA -0.088 45.135 45.100 0.206 0.000 0.908 114 G HN 0.750 nan 8.290 nan 0.000 0.524 115 S N -0.596 115.130 115.700 0.043 0.000 2.419 115 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 115 S C 1.899 176.577 174.600 0.130 0.000 1.019 115 S CA 2.000 60.169 58.200 -0.053 0.000 0.982 115 S CB -0.770 62.017 63.200 -0.689 0.000 0.789 115 S HN 0.918 nan 8.310 nan 0.000 0.490 116 H N 0.371 119.492 119.070 0.085 0.000 2.518 116 H HA 0.193 4.749 4.556 -0.000 0.000 0.289 116 H C 1.337 176.742 175.328 0.129 0.000 1.051 116 H CA 1.256 57.361 56.048 0.095 0.000 1.280 116 H CB -0.392 29.411 29.762 0.069 0.000 1.380 116 H HN 0.456 nan 8.280 nan 0.000 0.566 117 N N 0.407 118.960 118.700 -0.245 0.000 2.535 117 N HA 0.021 4.761 4.740 -0.000 0.000 0.294 117 N C 0.742 176.196 175.510 -0.092 0.000 1.408 117 N CA 0.368 53.346 53.050 -0.119 0.000 0.927 117 N CB 0.195 38.618 38.487 -0.106 0.000 1.276 117 N HN 0.446 nan 8.380 nan 0.000 0.505 118 S N -1.706 113.974 115.700 -0.034 0.000 2.481 118 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 118 S C 1.919 176.368 174.600 -0.253 0.000 0.996 118 S CA 0.576 58.656 58.200 -0.201 0.000 0.942 118 S CB -0.016 63.269 63.200 0.141 0.000 0.768 118 S HN 0.269 nan 8.310 nan 0.000 0.520 119 A N 2.189 124.927 122.820 -0.136 0.000 1.898 119 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 119 A C 1.936 179.406 177.584 -0.189 0.000 1.181 119 A CA 1.625 53.588 52.037 -0.124 0.000 0.620 119 A CB -0.830 18.135 19.000 -0.057 0.000 0.819 119 A HN 0.473 nan 8.150 nan 0.000 0.442 120 D N -0.427 119.843 120.400 -0.218 0.000 2.117 120 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 120 D C 2.032 178.055 176.300 -0.461 0.000 0.982 120 D CA 1.315 55.155 54.000 -0.267 0.000 0.828 120 D CB -0.229 40.465 40.800 -0.176 0.000 0.967 120 D HN 0.203 nan 8.370 nan 0.000 0.464 121 V N 0.913 120.412 119.914 -0.692 0.000 2.358 121 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 121 V C 2.032 177.813 176.094 -0.522 0.000 1.047 121 V CA 1.425 63.233 62.300 -0.821 0.000 1.035 121 V CB -0.447 30.626 31.823 -1.251 0.000 0.658 121 V HN 0.212 nan 8.190 nan 0.000 0.452 122 E N 0.298 120.241 120.200 -0.430 0.000 2.333 122 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 122 E C 2.057 178.541 176.600 -0.192 0.000 1.007 122 E CA 1.001 57.243 56.400 -0.263 0.000 0.845 122 E CB -0.162 29.421 29.700 -0.195 0.000 0.766 122 E HN 0.622 nan 8.360 nan 0.000 0.507 123 A N 0.479 123.177 122.820 -0.203 0.000 2.195 123 A HA 0.124 4.443 4.320 -0.000 0.000 0.210 123 A C 1.099 178.596 177.584 -0.144 0.000 1.165 123 A CA -0.038 51.910 52.037 -0.148 0.000 0.806 123 A CB 0.094 19.016 19.000 -0.130 0.000 0.847 123 A HN 0.028 nan 8.150 nan 0.000 0.482 124 L N -0.884 120.228 121.223 -0.185 0.000 2.482 124 L HA 0.433 4.773 4.340 -0.000 0.000 0.242 124 L C 0.530 177.331 176.870 -0.114 0.000 1.210 124 L CA -0.222 54.525 54.840 -0.155 0.000 0.819 124 L CB 0.807 42.749 42.059 -0.195 0.000 1.203 124 L HN 0.161 nan 8.230 nan 0.000 0.495 125 S N 0.187 115.834 115.700 -0.087 0.000 2.626 125 S HA 0.278 4.748 4.470 -0.000 0.000 0.275 125 S C -0.988 173.587 174.600 -0.043 0.000 1.175 125 S CA -0.903 57.260 58.200 -0.062 0.000 0.982 125 S CB 0.637 63.805 63.200 -0.053 0.000 1.093 125 S HN 0.541 nan 8.310 nan 0.000 0.472 126 N N 2.248 120.927 118.700 -0.034 0.000 2.411 126 N HA 0.259 4.999 4.740 -0.000 0.000 0.261 126 N C 1.267 176.768 175.510 -0.014 0.000 1.248 126 N CA 1.860 54.900 53.050 -0.018 0.000 0.885 126 N CB 0.838 39.319 38.487 -0.010 0.000 1.062 126 N HN 1.169 nan 8.380 nan 0.000 0.471 127 G N 0.539 109.335 108.800 -0.007 0.000 2.179 127 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 127 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 127 G C -0.135 174.761 174.900 -0.007 0.000 0.990 127 G CA 0.010 45.107 45.100 -0.004 0.000 0.646 127 G HN 0.579 nan 8.290 nan 0.000 0.517 128 S N -0.551 115.142 115.700 -0.013 0.000 2.532 128 S HA 0.698 5.168 4.470 -0.000 0.000 0.301 128 S C 0.366 174.957 174.600 -0.015 0.000 1.083 128 S CA -0.505 57.685 58.200 -0.016 0.000 1.025 128 S CB 2.591 65.775 63.200 -0.026 0.000 1.056 128 S HN 0.673 nan 8.310 nan 0.000 0.494 129 V N 2.072 121.979 119.914 -0.011 0.000 2.715 129 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 129 V C 0.443 176.524 176.094 -0.022 0.000 1.054 129 V CA 0.125 62.421 62.300 -0.007 0.000 1.077 129 V CB 0.743 32.566 31.823 0.001 0.000 0.972 129 V HN 1.024 nan 8.190 nan 0.000 0.484 130 A N 3.540 126.343 122.820 -0.027 0.000 2.587 130 A HA 0.825 5.145 4.320 -0.000 0.000 0.293 130 A C -0.501 177.056 177.584 -0.044 0.000 1.087 130 A CA -0.609 51.398 52.037 -0.050 0.000 0.692 130 A CB 2.043 20.992 19.000 -0.085 0.000 1.291 130 A HN 0.651 nan 8.150 nan 0.000 0.407 131 T N 1.462 115.987 114.554 -0.049 0.000 2.792 131 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 131 T C -0.619 174.040 174.700 -0.068 0.000 0.990 131 T CA 0.042 62.124 62.100 -0.030 0.000 0.960 131 T CB 0.361 69.227 68.868 -0.004 0.000 0.939 131 T HN 0.446 nan 8.240 nan 0.000 0.439 132 I N 2.553 123.067 120.570 -0.093 0.000 2.533 132 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 132 I C -0.518 175.607 176.117 0.013 0.000 1.056 132 I CA -1.263 59.946 61.300 -0.152 0.000 1.057 132 I CB 2.260 39.893 38.000 -0.611 0.000 1.240 132 I HN 0.259 nan 8.210 nan 0.000 0.423 133 V N 4.352 124.303 119.914 0.062 0.000 2.509 133 V HA 0.834 4.954 4.120 -0.000 0.000 0.284 133 V C 0.514 176.763 176.094 0.258 0.000 1.047 133 V CA -0.099 62.295 62.300 0.157 0.000 0.952 133 V CB 1.383 33.276 31.823 0.117 0.000 0.988 133 V HN 0.977 nan 8.190 nan 0.000 0.469 134 G N 3.240 112.225 108.800 0.308 0.000 2.692 134 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 134 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 134 G C -1.767 173.102 174.900 -0.052 0.000 1.423 134 G CA -0.536 44.677 45.100 0.188 0.000 0.843 134 G HN 0.567 nan 8.290 nan 0.000 0.486 135 Q N -0.113 119.402 119.800 -0.475 0.000 2.309 135 Q HA 0.614 4.954 4.340 -0.000 0.000 0.264 135 Q C -0.937 174.820 176.000 -0.405 0.000 1.008 135 Q CA -0.687 54.635 55.803 -0.801 0.000 0.853 135 Q CB 2.270 30.150 28.738 -1.429 0.000 1.314 135 Q HN 0.347 nan 8.270 nan 0.000 0.448 136 V N 4.583 124.367 119.914 -0.216 0.000 2.406 136 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 136 V C -0.054 176.106 176.094 0.111 0.000 1.043 136 V CA -0.219 62.058 62.300 -0.038 0.000 0.915 136 V CB 0.708 32.588 31.823 0.094 0.000 0.988 136 V HN 0.796 nan 8.190 nan 0.000 0.466 137 H N 2.252 121.248 119.070 -0.124 0.000 2.649 137 H HA 0.369 4.925 4.556 -0.000 0.000 0.337 137 H C -0.193 175.108 175.328 -0.044 0.000 1.282 137 H CA -1.090 54.901 56.048 -0.096 0.000 1.333 137 H CB 1.318 31.012 29.762 -0.113 0.000 1.787 137 H HN 0.499 nan 8.280 nan 0.000 0.632 138 Q N 1.269 121.108 119.800 0.065 0.000 2.286 138 Q HA 0.054 4.394 4.340 -0.000 0.000 0.290 138 Q C -1.256 174.770 176.000 0.044 0.000 1.049 138 Q CA 0.014 55.841 55.803 0.040 0.000 0.923 138 Q CB 0.331 29.073 28.738 0.007 0.000 1.183 138 Q HN 0.274 nan 8.270 nan 0.000 0.383 139 V N 6.191 126.139 119.914 0.057 0.000 2.348 139 V HA 0.312 4.432 4.120 -0.000 0.000 0.270 139 V C -0.071 176.041 176.094 0.030 0.000 1.037 139 V CA -0.285 62.040 62.300 0.042 0.000 0.872 139 V CB 0.784 32.664 31.823 0.095 0.000 1.002 139 V HN 0.780 nan 8.190 nan 0.000 0.464 140 Q N 2.279 122.084 119.800 0.009 0.000 2.456 140 Q HA 0.394 4.734 4.340 -0.000 0.000 0.283 140 Q C -0.608 175.391 176.000 -0.003 0.000 1.084 140 Q CA -0.944 54.862 55.803 0.005 0.000 0.801 140 Q CB 2.318 31.057 28.738 0.002 0.000 1.434 140 Q HN 0.749 nan 8.270 nan 0.000 0.419 141 D N 0.529 120.929 120.400 -0.001 0.000 2.811 141 D HA -0.169 4.471 4.640 -0.000 0.000 0.231 141 D C -0.593 175.703 176.300 -0.007 0.000 1.157 141 D CA 1.723 55.721 54.000 -0.004 0.000 0.716 141 D CB -0.939 39.858 40.800 -0.005 0.000 1.077 141 D HN 0.456 nan 8.370 nan 0.000 0.428 142 S N -2.137 113.560 115.700 -0.006 0.000 2.611 142 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 142 S C 0.502 175.100 174.600 -0.004 0.000 1.131 142 S CA 0.205 58.396 58.200 -0.015 0.000 0.826 142 S CB 1.534 64.714 63.200 -0.034 0.000 1.095 142 S HN 0.109 nan 8.310 nan 0.000 0.461 143 T N 0.301 114.849 114.554 -0.010 0.000 3.044 143 T HA 0.477 4.827 4.350 -0.000 0.000 0.260 143 T C 0.247 174.931 174.700 -0.027 0.000 1.019 143 T CA -0.002 62.110 62.100 0.020 0.000 0.921 143 T CB -0.563 68.319 68.868 0.024 0.000 1.053 143 T HN 0.485 nan 8.240 nan 0.000 0.533 144 I N 2.700 123.194 120.570 -0.127 0.000 2.498 144 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 144 I C -2.627 173.293 176.117 -0.330 0.000 1.032 144 I CA -2.923 58.195 61.300 -0.303 0.000 1.073 144 I CB 2.478 40.346 38.000 -0.221 0.000 1.251 144 I HN -0.093 nan 8.210 nan 0.000 0.426 145 P HA 0.231 nan 4.420 nan 0.000 0.276 145 P C -0.736 176.386 177.300 -0.296 0.000 1.244 145 P CA -0.333 62.555 63.100 -0.354 0.000 0.801 145 P CB 0.705 32.163 31.700 -0.404 0.000 1.006 146 T N 1.995 116.403 114.554 -0.243 0.000 2.772 146 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 146 T C 0.244 174.750 174.700 -0.323 0.000 0.994 146 T CA -0.457 61.486 62.100 -0.262 0.000 0.951 146 T CB 0.008 68.778 68.868 -0.164 0.000 0.933 146 T HN 0.170 nan 8.240 nan 0.000 0.447 147 L N 3.651 124.589 121.223 -0.475 0.000 2.426 147 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 147 L C 0.692 177.342 176.870 -0.367 0.000 1.169 147 L CA -0.522 54.042 54.840 -0.460 0.000 0.836 147 L CB 0.445 42.129 42.059 -0.626 0.000 1.112 147 L HN 0.420 nan 8.230 nan 0.000 0.465 148 Q N 1.462 121.001 119.800 -0.436 0.000 2.306 148 Q HA 0.185 4.525 4.340 -0.000 0.000 0.269 148 Q C -0.060 175.755 176.000 -0.309 0.000 1.053 148 Q CA -1.005 54.522 55.803 -0.461 0.000 0.879 148 Q CB 0.954 29.147 28.738 -0.909 0.000 1.344 148 Q HN 0.514 nan 8.270 nan 0.000 0.464 149 N N 1.056 119.653 118.700 -0.172 0.000 2.689 149 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 149 N C -2.530 173.038 175.510 0.097 0.000 0.987 149 N CA 0.197 53.273 53.050 0.044 0.000 0.782 149 N CB -0.474 38.134 38.487 0.201 0.000 0.903 149 N HN 0.268 nan 8.380 nan 0.000 0.547 150 P HA 0.264 nan 4.420 nan 0.000 0.278 150 P C -0.660 176.614 177.300 -0.044 0.000 1.258 150 P CA -0.148 62.851 63.100 -0.168 0.000 0.811 150 P CB 0.939 32.271 31.700 -0.613 0.000 1.063 151 K N 0.547 120.984 120.400 0.062 0.000 2.513 151 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 151 K C -1.361 175.290 176.600 0.085 0.000 0.939 151 K CA -0.818 55.537 56.287 0.113 0.000 0.793 151 K CB 1.918 34.451 32.500 0.055 0.000 1.241 151 K HN 0.112 nan 8.250 nan 0.000 0.431 152 V N 4.088 124.059 119.914 0.095 0.000 2.508 152 V HA 0.135 4.255 4.120 -0.000 0.000 0.281 152 V C -0.036 176.051 176.094 -0.011 0.000 1.041 152 V CA -0.583 61.723 62.300 0.009 0.000 1.016 152 V CB 1.226 33.025 31.823 -0.040 0.000 0.984 152 V HN 0.452 nan 8.190 nan 0.000 0.478 153 V N 7.210 127.111 119.914 -0.022 0.000 2.407 153 V HA 0.498 4.618 4.120 -0.000 0.000 0.278 153 V C 0.278 176.356 176.094 -0.025 0.000 1.037 153 V CA -0.480 61.809 62.300 -0.019 0.000 0.900 153 V CB 0.961 32.778 31.823 -0.011 0.000 0.983 153 V HN 1.038 nan 8.190 nan 0.000 0.459 154 K N 0.000 120.385 120.400 -0.025 0.000 2.780 154 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 154 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 154 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543