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 1yv4_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN ILSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFcVTcE NQAPVHFVGV DATA SEQUENCE GSc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.409 176.300 0.181 0.000 2.045 2 D CA 0.000 54.041 54.000 0.068 0.000 0.868 2 D CB 0.000 40.842 40.800 0.070 0.000 0.688 3 W N 0.502 121.807 121.300 0.009 0.000 2.388 3 W HA -0.131 4.526 4.660 -0.004 0.000 0.294 3 W C 1.144 177.729 176.519 0.111 0.000 1.212 3 W CA 0.531 57.906 57.345 0.050 0.000 1.271 3 W CB 0.008 29.473 29.460 0.008 0.000 1.126 3 W HN 0.446 nan 8.180 nan 0.000 0.535 4 L N 1.356 122.544 121.223 -0.058 0.000 2.046 4 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 4 L C 2.436 179.216 176.870 -0.150 0.000 1.077 4 L CA 2.668 57.391 54.840 -0.195 0.000 0.747 4 L CB -1.025 40.990 42.059 -0.073 0.000 0.896 4 L HN -0.214 nan 8.230 nan 0.000 0.432 5 T N -0.958 113.566 114.554 -0.050 0.000 2.812 5 T HA -0.169 4.180 4.350 -0.001 0.000 0.264 5 T C 1.624 176.304 174.700 -0.032 0.000 1.042 5 T CA 1.482 63.550 62.100 -0.054 0.000 1.140 5 T CB -0.519 68.333 68.868 -0.027 0.000 0.870 5 T HN 0.376 nan 8.240 nan 0.000 0.445 6 F N 2.003 121.912 119.950 -0.068 0.000 2.120 6 F HA -0.199 4.325 4.527 -0.005 0.000 0.300 6 F C 2.475 178.236 175.800 -0.066 0.000 1.095 6 F CA 1.474 59.497 58.000 0.037 0.000 1.249 6 F CB -0.262 38.838 39.000 0.167 0.000 0.995 6 F HN 0.139 nan 8.300 nan 0.000 0.480 7 Q N 0.140 119.868 119.800 -0.121 0.000 2.084 7 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 7 Q C 2.141 178.031 176.000 -0.183 0.000 0.978 7 Q CA 1.829 57.477 55.803 -0.258 0.000 0.844 7 Q CB -0.176 28.262 28.738 -0.500 0.000 0.898 7 Q HN 0.444 nan 8.270 nan 0.000 0.426 8 K N 0.557 120.854 120.400 -0.172 0.000 2.097 8 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 8 K C 1.836 178.386 176.600 -0.083 0.000 1.050 8 K CA 0.947 57.169 56.287 -0.107 0.000 0.938 8 K CB 0.048 32.475 32.500 -0.122 0.000 0.718 8 K HN 0.066 nan 8.250 nan 0.000 0.442 9 K N -0.513 119.720 120.400 -0.278 0.000 2.314 9 K HA 0.006 4.326 4.320 -0.001 0.000 0.198 9 K C 0.941 177.033 176.600 -0.846 0.000 1.045 9 K CA 0.698 56.693 56.287 -0.487 0.000 0.988 9 K CB 0.351 32.412 32.500 -0.732 0.000 0.783 9 K HN 0.237 nan 8.250 nan 0.000 0.484 10 H N -1.240 117.555 119.070 -0.458 0.000 3.367 10 H HA 0.291 4.848 4.556 0.001 0.000 0.257 10 H C -0.370 174.765 175.328 -0.320 0.000 1.201 10 H CA -0.095 55.547 56.048 -0.677 0.000 1.102 10 H CB 1.006 30.082 29.762 -1.143 0.000 1.656 10 H HN -0.038 nan 8.280 nan 0.000 0.662 11 I N 1.195 121.763 120.570 -0.005 0.000 2.465 11 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 11 I C -0.011 176.197 176.117 0.152 0.000 1.014 11 I CA -0.449 60.916 61.300 0.108 0.000 1.093 11 I CB 2.678 40.737 38.000 0.098 0.000 1.267 11 I HN -0.109 nan 8.210 nan 0.000 0.431 12 T N 3.489 118.139 114.554 0.160 0.000 2.887 12 T HA 0.335 4.684 4.350 -0.001 0.000 0.288 12 T C 0.480 175.271 174.700 0.152 0.000 1.021 12 T CA -0.570 61.566 62.100 0.059 0.000 1.000 12 T CB 1.172 69.971 68.868 -0.115 0.000 1.034 12 T HN 0.544 nan 8.240 nan 0.000 0.467 13 N N 1.801 120.554 118.700 0.087 0.000 2.353 13 N HA 0.074 4.814 4.740 -0.001 0.000 0.185 13 N C 0.250 175.885 175.510 0.208 0.000 1.098 13 N CA 0.246 53.378 53.050 0.137 0.000 0.872 13 N CB 0.724 39.245 38.487 0.056 0.000 0.970 13 N HN 0.591 nan 8.380 nan 0.000 0.467 14 T N -0.527 114.069 114.554 0.070 0.000 2.876 14 T HA 0.340 4.690 4.350 -0.001 0.000 0.289 14 T C 0.861 175.343 174.700 -0.363 0.000 1.014 14 T CA -0.561 61.474 62.100 -0.109 0.000 0.986 14 T CB 2.386 71.163 68.868 -0.151 0.000 1.021 14 T HN -0.178 nan 8.240 nan 0.000 0.458 15 R N 2.127 122.133 120.500 -0.823 0.000 2.092 15 R HA 0.081 4.420 4.340 -0.001 0.000 0.231 15 R C 0.254 176.308 176.300 -0.410 0.000 1.119 15 R CA 1.338 56.959 56.100 -0.797 0.000 0.970 15 R CB -0.073 29.635 30.300 -0.988 0.000 0.864 15 R HN 0.600 nan 8.270 nan 0.000 0.440 16 D N 1.188 121.383 120.400 -0.341 0.000 2.619 16 D HA 0.065 4.705 4.640 -0.001 0.000 0.224 16 D C -0.659 175.492 176.300 -0.248 0.000 1.133 16 D CA -0.048 53.806 54.000 -0.243 0.000 1.017 16 D CB 0.459 41.141 40.800 -0.197 0.000 1.077 16 D HN -0.078 nan 8.370 nan 0.000 0.503 17 V N 1.609 121.344 119.914 -0.298 0.000 2.673 17 V HA -0.103 4.017 4.120 -0.001 0.000 0.303 17 V C 1.007 176.918 176.094 -0.305 0.000 1.046 17 V CA 0.011 62.071 62.300 -0.401 0.000 1.126 17 V CB 1.060 32.507 31.823 -0.626 0.000 0.934 17 V HN 0.314 nan 8.190 nan 0.000 0.487 18 D N 3.523 123.744 120.400 -0.298 0.000 2.517 18 D HA 0.121 4.761 4.640 -0.001 0.000 0.220 18 D C 1.024 177.179 176.300 -0.242 0.000 1.158 18 D CA -0.162 53.711 54.000 -0.212 0.000 0.992 18 D CB 0.197 40.895 40.800 -0.170 0.000 1.058 18 D HN 0.602 nan 8.370 nan 0.000 0.516 19 c N 1.888 120.351 118.600 -0.229 0.000 2.413 19 c HA -0.136 4.433 4.570 -0.001 0.000 0.277 19 c C 1.985 175.939 174.090 -0.227 0.000 1.265 19 c CA 0.440 56.585 56.329 -0.308 0.000 1.752 19 c CB -0.388 41.982 42.510 -0.232 0.000 1.998 19 c HN 0.579 nan 8.230 nan 0.000 0.489 20 D N 0.276 120.662 120.400 -0.023 0.000 2.183 20 D HA -0.063 4.577 4.640 -0.001 0.000 0.203 20 D C 1.958 178.262 176.300 0.007 0.000 0.969 20 D CA 1.006 55.062 54.000 0.095 0.000 0.842 20 D CB -0.473 40.372 40.800 0.075 0.000 0.957 20 D HN 0.468 nan 8.370 nan 0.000 0.484 21 N N 0.276 118.941 118.700 -0.058 0.000 2.132 21 N HA -0.012 4.727 4.740 -0.001 0.000 0.187 21 N C 1.726 177.185 175.510 -0.085 0.000 1.038 21 N CA 0.444 53.459 53.050 -0.059 0.000 0.846 21 N CB -0.116 38.331 38.487 -0.067 0.000 1.012 21 N HN 0.132 nan 8.380 nan 0.000 0.429 22 I N 0.241 120.709 120.570 -0.170 0.000 2.252 22 I HA -0.119 4.050 4.170 -0.001 0.000 0.245 22 I C 1.314 177.282 176.117 -0.249 0.000 1.102 22 I CA 1.019 62.201 61.300 -0.197 0.000 1.385 22 I CB 0.045 37.846 38.000 -0.332 0.000 1.064 22 I HN 0.164 nan 8.210 nan 0.000 0.414 23 L N 0.517 121.508 121.223 -0.386 0.000 2.610 23 L HA -0.028 4.311 4.340 -0.001 0.000 0.232 23 L C 2.402 179.256 176.870 -0.026 0.000 1.149 23 L CA 0.958 55.566 54.840 -0.387 0.000 0.872 23 L CB -0.631 41.011 42.059 -0.695 0.000 0.992 23 L HN 0.431 nan 8.230 nan 0.000 0.447 24 S N -1.497 114.218 115.700 0.026 0.000 2.527 24 S HA -0.050 4.420 4.470 -0.001 0.000 0.222 24 S C 1.202 175.860 174.600 0.098 0.000 0.985 24 S CA 0.189 58.438 58.200 0.083 0.000 0.921 24 S CB -0.627 62.611 63.200 0.063 0.000 0.772 24 S HN 0.485 nan 8.310 nan 0.000 0.529 25 T N 0.367 114.995 114.554 0.124 0.000 2.828 25 T HA 0.323 4.672 4.350 -0.001 0.000 0.290 25 T C 0.861 175.641 174.700 0.134 0.000 1.019 25 T CA -0.463 61.713 62.100 0.127 0.000 1.031 25 T CB 0.295 69.248 68.868 0.142 0.000 1.001 25 T HN 0.078 nan 8.240 nan 0.000 0.531 26 N N -0.026 118.725 118.700 0.085 0.000 2.205 26 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 26 N C 1.573 177.112 175.510 0.050 0.000 1.015 26 N CA 0.560 53.657 53.050 0.079 0.000 0.862 26 N CB -0.823 37.686 38.487 0.037 0.000 0.986 26 N HN 0.572 nan 8.380 nan 0.000 0.429 27 L N -0.516 120.664 121.223 -0.072 0.000 2.187 27 L HA -0.046 4.293 4.340 -0.001 0.000 0.213 27 L C 0.955 177.529 176.870 -0.493 0.000 1.100 27 L CA 1.659 56.297 54.840 -0.337 0.000 0.765 27 L CB -0.261 41.438 42.059 -0.599 0.000 0.904 27 L HN 0.057 nan 8.230 nan 0.000 0.437 28 F N -1.815 118.073 119.950 -0.104 0.000 2.752 28 F HA 0.181 4.706 4.527 -0.003 0.000 0.310 28 F C 0.746 176.144 175.800 -0.669 0.000 1.097 28 F CA 0.075 57.876 58.000 -0.332 0.000 1.238 28 F CB -0.532 38.311 39.000 -0.262 0.000 1.061 28 F HN 0.348 nan 8.300 nan 0.000 0.591 29 H N -2.075 117.094 119.070 0.165 0.000 2.594 29 H HA -0.285 4.269 4.556 -0.003 0.000 0.316 29 H C 0.527 175.932 175.328 0.128 0.000 1.107 29 H CA -0.494 55.620 56.048 0.110 0.000 1.133 29 H CB -2.919 26.879 29.762 0.060 0.000 1.459 29 H HN 0.307 nan 8.280 nan 0.000 0.411 30 c N -0.970 117.667 118.600 0.063 0.000 4.356 30 c HA -0.270 4.300 4.570 -0.001 0.000 0.296 30 c C 1.490 175.662 174.090 0.136 0.000 1.424 30 c CA 1.007 57.427 56.329 0.152 0.000 2.000 30 c CB -2.340 40.254 42.510 0.141 0.000 1.262 30 c HN 1.048 nan 8.230 nan 0.000 0.789 31 K N 0.258 120.653 120.400 -0.009 0.000 2.286 31 K HA 0.160 4.480 4.320 -0.001 0.000 0.256 31 K C 0.712 177.410 176.600 0.162 0.000 0.999 31 K CA 0.400 56.705 56.287 0.029 0.000 0.908 31 K CB 0.701 33.147 32.500 -0.090 0.000 0.981 31 K HN 0.148 nan 8.250 nan 0.000 0.500 32 D N 0.183 120.662 120.400 0.133 0.000 2.178 32 D HA -0.079 4.560 4.640 -0.001 0.000 0.202 32 D C 0.002 176.426 176.300 0.206 0.000 0.974 32 D CA 1.562 55.652 54.000 0.149 0.000 0.841 32 D CB 0.101 40.951 40.800 0.084 0.000 0.953 32 D HN 0.562 nan 8.370 nan 0.000 0.478 33 K N -0.573 119.900 120.400 0.122 0.000 2.542 33 K HA 0.452 4.772 4.320 -0.001 0.000 0.259 33 K C -1.980 174.584 176.600 -0.060 0.000 0.932 33 K CA -0.831 55.487 56.287 0.052 0.000 0.820 33 K CB 1.731 34.264 32.500 0.055 0.000 1.345 33 K HN -0.162 nan 8.250 nan 0.000 0.432 34 N N 0.901 119.494 118.700 -0.178 0.000 2.369 34 N HA 0.417 5.156 4.740 -0.001 0.000 0.287 34 N C -1.919 173.313 175.510 -0.464 0.000 1.067 34 N CA -0.450 52.386 53.050 -0.358 0.000 0.888 34 N CB 2.326 40.455 38.487 -0.598 0.000 1.616 34 N HN 0.599 nan 8.380 nan 0.000 0.482 35 T N 2.953 117.167 114.554 -0.567 0.000 2.795 35 T HA 0.500 4.850 4.350 -0.001 0.000 0.282 35 T C -0.845 173.378 174.700 -0.794 0.000 0.980 35 T CA -0.014 61.732 62.100 -0.590 0.000 1.012 35 T CB 0.071 68.510 68.868 -0.716 0.000 0.936 35 T HN 0.250 nan 8.240 nan 0.000 0.457 36 F N 1.868 121.615 119.950 -0.338 0.000 2.508 36 F HA 0.599 5.129 4.527 0.004 0.000 0.325 36 F C 0.170 175.864 175.800 -0.177 0.000 1.090 36 F CA -1.247 56.591 58.000 -0.270 0.000 0.945 36 F CB 1.244 40.124 39.000 -0.201 0.000 1.156 36 F HN 0.350 nan 8.300 nan 0.000 0.463 37 I N 3.024 123.629 120.570 0.058 0.000 2.321 37 I HA 0.126 4.295 4.170 -0.001 0.000 0.291 37 I C -1.037 175.247 176.117 0.278 0.000 0.998 37 I CA -0.840 60.523 61.300 0.104 0.000 1.227 37 I CB 0.837 38.807 38.000 -0.050 0.000 1.368 37 I HN 0.466 nan 8.210 nan 0.000 0.466 38 Y N 7.576 128.012 120.300 0.226 0.000 2.556 38 Y HA 0.566 5.115 4.550 -0.002 0.000 0.352 38 Y C -0.018 176.058 175.900 0.295 0.000 1.006 38 Y CA -0.145 58.071 58.100 0.193 0.000 1.277 38 Y CB 0.385 38.918 38.460 0.122 0.000 1.136 38 Y HN 0.606 nan 8.280 nan 0.000 0.523 39 S N 5.964 121.675 115.700 0.019 0.000 2.597 39 S HA 0.463 4.932 4.470 -0.001 0.000 0.274 39 S C -1.185 173.462 174.600 0.077 0.000 1.132 39 S CA -1.182 57.043 58.200 0.042 0.000 0.835 39 S CB 0.765 64.155 63.200 0.317 0.000 1.092 39 S HN 0.924 nan 8.310 nan 0.000 0.457 40 R N 2.081 122.623 120.500 0.071 0.000 2.707 40 R HA 0.404 4.744 4.340 -0.001 0.000 0.270 40 R C -2.068 174.350 176.300 0.197 0.000 1.083 40 R CA -0.967 55.197 56.100 0.106 0.000 1.182 40 R CB -0.557 29.794 30.300 0.084 0.000 1.084 40 R HN 0.309 nan 8.270 nan 0.000 0.528 41 P HA -0.202 nan 4.420 nan 0.000 0.217 41 P C 0.977 178.539 177.300 0.436 0.000 1.150 41 P CA 1.087 64.408 63.100 0.368 0.000 0.832 41 P CB 0.014 31.914 31.700 0.333 0.000 0.787 42 E N -0.363 120.009 120.200 0.286 0.000 2.110 42 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 42 E C -0.733 175.973 176.600 0.176 0.000 0.988 42 E CA 1.670 58.196 56.400 0.210 0.000 0.804 42 E CB -1.668 28.114 29.700 0.137 0.000 0.745 42 E HN 0.198 nan 8.360 nan 0.000 0.458 43 P HA -0.076 nan 4.420 nan 0.000 0.220 43 P C 1.549 179.054 177.300 0.342 0.000 1.148 43 P CA 0.761 64.003 63.100 0.236 0.000 0.803 43 P CB 0.133 31.973 31.700 0.233 0.000 0.782 44 V N -0.104 120.032 119.914 0.370 0.000 2.446 44 V HA -0.143 3.976 4.120 -0.001 0.000 0.244 44 V C 2.412 178.579 176.094 0.122 0.000 1.039 44 V CA 1.445 63.945 62.300 0.333 0.000 1.045 44 V CB -0.867 31.244 31.823 0.479 0.000 0.681 44 V HN 0.081 nan 8.190 nan 0.000 0.459 45 K N 0.496 120.882 120.400 -0.024 0.000 2.103 45 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 45 K C 2.126 178.564 176.600 -0.270 0.000 1.048 45 K CA 1.490 57.482 56.287 -0.491 0.000 0.930 45 K CB -0.316 31.796 32.500 -0.647 0.000 0.716 45 K HN 0.446 nan 8.250 nan 0.000 0.444 46 A N 1.106 123.870 122.820 -0.093 0.000 2.076 46 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 46 A C 1.879 179.432 177.584 -0.052 0.000 1.160 46 A CA 1.144 53.147 52.037 -0.058 0.000 0.653 46 A CB -0.592 18.413 19.000 0.009 0.000 0.801 46 A HN 0.340 nan 8.150 nan 0.000 0.455 47 I N -1.001 119.546 120.570 -0.037 0.000 2.335 47 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 47 I C 1.493 177.545 176.117 -0.109 0.000 1.129 47 I CA 0.963 62.228 61.300 -0.059 0.000 1.402 47 I CB -0.245 37.697 38.000 -0.097 0.000 1.069 47 I HN 0.367 nan 8.210 nan 0.000 0.424 48 c N 0.146 118.654 118.600 -0.153 0.000 2.855 48 c HA 0.151 4.720 4.570 -0.001 0.000 0.279 48 c C 1.177 175.182 174.090 -0.141 0.000 1.270 48 c CA -0.734 55.499 56.329 -0.161 0.000 1.702 48 c CB -1.313 41.067 42.510 -0.217 0.000 1.949 48 c HN 0.195 nan 8.230 nan 0.000 0.618 49 K N 1.258 121.585 120.400 -0.122 0.000 2.472 49 K HA 0.366 4.686 4.320 -0.001 0.000 0.280 49 K C 1.262 177.814 176.600 -0.080 0.000 1.028 49 K CA 1.411 57.637 56.287 -0.102 0.000 1.045 49 K CB -0.266 32.186 32.500 -0.079 0.000 0.902 49 K HN 0.503 nan 8.250 nan 0.000 0.478 50 G N 3.616 112.370 108.800 -0.076 0.000 2.225 50 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.254 50 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.254 50 G C 0.129 174.993 174.900 -0.059 0.000 0.988 50 G CA 0.207 45.272 45.100 -0.060 0.000 0.625 50 G HN 0.566 nan 8.290 nan 0.000 0.527 51 I N 2.192 122.719 120.570 -0.072 0.000 2.297 51 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 51 I C 1.310 177.390 176.117 -0.062 0.000 1.033 51 I CA -1.036 60.225 61.300 -0.065 0.000 1.253 51 I CB 0.791 38.747 38.000 -0.074 0.000 1.396 51 I HN -0.090 nan 8.210 nan 0.000 0.476 52 I N 4.475 125.017 120.570 -0.047 0.000 2.594 52 I HA 0.144 4.313 4.170 -0.001 0.000 0.237 52 I C 1.606 177.705 176.117 -0.031 0.000 1.071 52 I CA 0.607 61.883 61.300 -0.040 0.000 1.427 52 I CB -0.989 36.992 38.000 -0.032 0.000 1.218 52 I HN 0.488 nan 8.210 nan 0.000 0.444 53 A N 0.934 123.739 122.820 -0.025 0.000 2.445 53 A HA 0.149 4.469 4.320 -0.001 0.000 0.242 53 A C 0.713 178.286 177.584 -0.018 0.000 1.075 53 A CA 0.175 52.202 52.037 -0.017 0.000 0.777 53 A CB -0.062 18.929 19.000 -0.014 0.000 1.013 53 A HN 0.316 nan 8.150 nan 0.000 0.493 54 S N 0.637 116.333 115.700 -0.007 0.000 2.563 54 S HA 0.268 4.737 4.470 -0.001 0.000 0.294 54 S C -0.025 174.569 174.600 -0.010 0.000 1.279 54 S CA 0.414 58.613 58.200 -0.001 0.000 1.069 54 S CB -0.291 62.921 63.200 0.019 0.000 0.828 54 S HN 0.706 nan 8.310 nan 0.000 0.497 55 K N 3.953 124.342 120.400 -0.018 0.000 2.561 55 K HA 0.208 4.527 4.320 -0.001 0.000 0.254 55 K C -1.247 175.331 176.600 -0.036 0.000 0.942 55 K CA -0.482 55.789 56.287 -0.027 0.000 0.818 55 K CB 0.927 33.406 32.500 -0.036 0.000 1.306 55 K HN 0.756 nan 8.250 nan 0.000 0.435 56 N N 2.030 120.708 118.700 -0.036 0.000 2.488 56 N HA 0.251 4.991 4.740 -0.001 0.000 0.274 56 N C -1.179 174.289 175.510 -0.070 0.000 1.111 56 N CA -0.450 52.570 53.050 -0.051 0.000 0.974 56 N CB 1.441 39.902 38.487 -0.045 0.000 1.089 56 N HN 0.066 nan 8.380 nan 0.000 0.465 57 V N 3.264 123.120 119.914 -0.095 0.000 2.531 57 V HA 0.256 4.376 4.120 -0.001 0.000 0.301 57 V C -0.359 175.641 176.094 -0.157 0.000 1.034 57 V CA -0.795 61.437 62.300 -0.113 0.000 0.865 57 V CB 1.769 33.520 31.823 -0.120 0.000 0.995 57 V HN 0.467 nan 8.190 nan 0.000 0.424 58 L N 5.690 126.828 121.223 -0.143 0.000 2.290 58 L HA 0.528 4.867 4.340 -0.001 0.000 0.284 58 L C 0.971 177.719 176.870 -0.202 0.000 1.078 58 L CA 0.563 55.300 54.840 -0.171 0.000 0.815 58 L CB 1.436 43.430 42.059 -0.108 0.000 1.162 58 L HN 0.931 nan 8.230 nan 0.000 0.435 59 T N 0.331 114.686 114.554 -0.331 0.000 2.906 59 T HA 0.081 4.431 4.350 -0.001 0.000 0.320 59 T C 1.262 175.899 174.700 -0.106 0.000 1.088 59 T CA 0.110 62.051 62.100 -0.265 0.000 1.120 59 T CB 0.352 68.973 68.868 -0.412 0.000 1.000 59 T HN 0.813 nan 8.240 nan 0.000 0.550 60 T N -1.206 113.323 114.554 -0.043 0.000 3.067 60 T HA 0.213 4.562 4.350 -0.001 0.000 0.257 60 T C 0.766 175.456 174.700 -0.017 0.000 1.105 60 T CA -0.211 61.871 62.100 -0.031 0.000 1.104 60 T CB 0.083 68.933 68.868 -0.031 0.000 0.925 60 T HN 0.496 nan 8.240 nan 0.000 0.498 61 S N 0.872 116.580 115.700 0.013 0.000 2.607 61 S HA 0.449 4.918 4.470 -0.001 0.000 0.303 61 S C -0.530 174.106 174.600 0.059 0.000 1.086 61 S CA -0.897 57.282 58.200 -0.036 0.000 0.995 61 S CB 2.015 65.108 63.200 -0.179 0.000 1.084 61 S HN 0.401 nan 8.310 nan 0.000 0.507 62 E N 0.629 120.828 120.200 -0.001 0.000 2.343 62 E HA 0.381 4.730 4.350 -0.001 0.000 0.269 62 E C -1.264 175.357 176.600 0.034 0.000 1.047 62 E CA 0.060 56.522 56.400 0.103 0.000 0.874 62 E CB 0.667 30.386 29.700 0.031 0.000 1.033 62 E HN 0.333 nan 8.360 nan 0.000 0.409 63 F N 0.619 120.645 119.950 0.127 0.000 2.611 63 F HA 0.294 4.822 4.527 0.002 0.000 0.324 63 F C -0.389 175.515 175.800 0.173 0.000 1.061 63 F CA -0.914 57.190 58.000 0.173 0.000 0.954 63 F CB 0.806 40.080 39.000 0.457 0.000 1.301 63 F HN 0.345 nan 8.300 nan 0.000 0.482 64 Y N 2.673 123.229 120.300 0.427 0.000 2.465 64 Y HA 0.407 4.956 4.550 -0.001 0.000 0.331 64 Y C -0.041 176.064 175.900 0.341 0.000 1.102 64 Y CA -0.046 58.265 58.100 0.353 0.000 1.358 64 Y CB 0.132 38.853 38.460 0.434 0.000 1.213 64 Y HN 0.178 nan 8.280 nan 0.000 0.525 65 L N 2.455 123.931 121.223 0.421 0.000 2.342 65 L HA 0.604 4.943 4.340 -0.001 0.000 0.271 65 L C -0.340 176.641 176.870 0.186 0.000 1.008 65 L CA -0.703 54.296 54.840 0.265 0.000 0.818 65 L CB 1.973 44.164 42.059 0.221 0.000 1.296 65 L HN 0.434 nan 8.230 nan 0.000 0.427 66 S N 0.927 116.708 115.700 0.134 0.000 2.707 66 S HA 0.350 4.819 4.470 -0.001 0.000 0.312 66 S C -1.223 173.437 174.600 0.100 0.000 1.116 66 S CA -0.736 57.510 58.200 0.077 0.000 1.078 66 S CB 1.142 64.345 63.200 0.005 0.000 0.997 66 S HN 0.451 nan 8.310 nan 0.000 0.477 67 D N 1.741 122.176 120.400 0.058 0.000 2.217 67 D HA 0.322 4.961 4.640 -0.001 0.000 0.243 67 D C -0.810 175.507 176.300 0.028 0.000 1.054 67 D CA -0.199 53.820 54.000 0.032 0.000 0.838 67 D CB 1.637 42.457 40.800 0.034 0.000 1.162 67 D HN 0.425 nan 8.370 nan 0.000 0.472 68 c N 3.525 122.126 118.600 0.001 0.000 2.251 68 c HA 0.379 4.948 4.570 -0.001 0.000 0.323 68 c C 0.045 174.189 174.090 0.090 0.000 1.241 68 c CA -0.949 55.369 56.329 -0.019 0.000 1.601 68 c CB -0.700 41.661 42.510 -0.247 0.000 2.251 68 c HN 0.393 nan 8.230 nan 0.000 0.488 69 N N 1.939 120.759 118.700 0.201 0.000 2.372 69 N HA 0.334 5.073 4.740 -0.001 0.000 0.285 69 N C -0.431 175.213 175.510 0.224 0.000 1.008 69 N CA -0.357 52.812 53.050 0.198 0.000 0.880 69 N CB 2.133 40.678 38.487 0.096 0.000 1.239 69 N HN 0.449 nan 8.380 nan 0.000 0.484 70 V N 2.030 122.024 119.914 0.132 0.000 2.843 70 V HA 0.147 4.266 4.120 -0.001 0.000 0.305 70 V C 1.060 177.065 176.094 -0.149 0.000 1.065 70 V CA 0.202 62.360 62.300 -0.237 0.000 1.116 70 V CB 0.719 32.378 31.823 -0.272 0.000 0.968 70 V HN 0.913 nan 8.190 nan 0.000 0.487 71 T N 2.318 116.746 114.554 -0.209 0.000 2.865 71 T HA 0.203 4.552 4.350 -0.001 0.000 0.302 71 T C 1.361 175.996 174.700 -0.109 0.000 1.078 71 T CA 0.198 62.227 62.100 -0.118 0.000 0.942 71 T CB 0.639 69.444 68.868 -0.105 0.000 1.387 71 T HN 1.042 nan 8.240 nan 0.000 0.557 72 S N -1.034 114.621 115.700 -0.074 0.000 2.603 72 S HA 0.070 4.539 4.470 -0.001 0.000 0.229 72 S C 0.692 175.250 174.600 -0.070 0.000 0.972 72 S CA -0.261 57.902 58.200 -0.062 0.000 0.935 72 S CB -0.558 62.618 63.200 -0.040 0.000 0.769 72 S HN 0.611 nan 8.310 nan 0.000 0.536 73 R N 1.939 122.382 120.500 -0.095 0.000 2.265 73 R HA 0.450 4.789 4.340 -0.001 0.000 0.328 73 R C -3.019 173.196 176.300 -0.141 0.000 0.969 73 R CA -2.350 53.694 56.100 -0.093 0.000 0.832 73 R CB 0.947 31.198 30.300 -0.082 0.000 1.139 73 R HN 0.164 nan 8.270 nan 0.000 0.457 74 P HA -0.146 nan 4.420 nan 0.000 0.264 74 P C -0.015 177.192 177.300 -0.155 0.000 1.183 74 P CA 0.283 63.307 63.100 -0.125 0.000 0.763 74 P CB 0.437 32.102 31.700 -0.058 0.000 0.807 75 c N 1.991 120.450 118.600 -0.235 0.000 4.326 75 c HA -0.171 4.399 4.570 -0.001 0.000 0.284 75 c C 0.238 174.172 174.090 -0.261 0.000 1.419 75 c CA 1.130 57.353 56.329 -0.177 0.000 1.920 75 c CB -2.330 40.205 42.510 0.041 0.000 1.306 75 c HN 0.589 nan 8.230 nan 0.000 0.786 76 K N -0.373 119.735 120.400 -0.486 0.000 2.376 76 K HA 0.668 4.988 4.320 -0.001 0.000 0.257 76 K C -0.863 175.448 176.600 -0.482 0.000 0.939 76 K CA -0.339 55.780 56.287 -0.281 0.000 0.809 76 K CB 1.631 34.048 32.500 -0.137 0.000 1.121 76 K HN 0.315 nan 8.250 nan 0.000 0.425 77 Y N 0.550 120.825 120.300 -0.041 0.000 2.598 77 Y HA 0.414 4.963 4.550 -0.003 0.000 0.340 77 Y C 0.087 175.964 175.900 -0.038 0.000 1.038 77 Y CA -1.023 57.053 58.100 -0.040 0.000 1.100 77 Y CB 1.585 40.013 38.460 -0.053 0.000 1.281 77 Y HN 0.171 nan 8.280 nan 0.000 0.488 78 K N 1.664 122.138 120.400 0.124 0.000 2.244 78 K HA 0.442 4.761 4.320 -0.001 0.000 0.260 78 K C -1.545 175.096 176.600 0.069 0.000 0.951 78 K CA -0.973 55.352 56.287 0.063 0.000 0.826 78 K CB 2.035 34.556 32.500 0.034 0.000 1.108 78 K HN 0.477 nan 8.250 nan 0.000 0.433 79 L N 3.386 124.627 121.223 0.029 0.000 2.292 79 L HA 0.339 4.679 4.340 -0.001 0.000 0.284 79 L C -0.692 176.183 176.870 0.007 0.000 1.065 79 L CA 0.196 55.038 54.840 0.003 0.000 0.806 79 L CB 0.650 42.685 42.059 -0.041 0.000 1.175 79 L HN 0.313 nan 8.230 nan 0.000 0.431 80 K N 4.855 125.266 120.400 0.018 0.000 2.376 80 K HA 0.423 4.743 4.320 -0.001 0.000 0.257 80 K C -1.265 175.356 176.600 0.035 0.000 0.939 80 K CA -0.475 55.828 56.287 0.027 0.000 0.809 80 K CB 1.295 33.820 32.500 0.042 0.000 1.121 80 K HN 0.673 nan 8.250 nan 0.000 0.425 81 K N 1.813 122.234 120.400 0.034 0.000 2.185 81 K HA 0.396 4.716 4.320 -0.001 0.000 0.269 81 K C -0.364 176.296 176.600 0.100 0.000 0.987 81 K CA -0.482 55.839 56.287 0.057 0.000 0.865 81 K CB 1.401 33.913 32.500 0.021 0.000 1.090 81 K HN 0.815 nan 8.250 nan 0.000 0.450 82 S N 0.554 116.345 115.700 0.152 0.000 2.671 82 S HA 0.484 4.954 4.470 -0.001 0.000 0.277 82 S C -0.790 173.949 174.600 0.231 0.000 1.165 82 S CA -0.856 57.443 58.200 0.164 0.000 0.822 82 S CB 1.894 65.179 63.200 0.141 0.000 1.150 82 S HN 0.323 nan 8.310 nan 0.000 0.479 83 T N 2.341 117.011 114.554 0.193 0.000 2.809 83 T HA 0.749 5.099 4.350 -0.001 0.000 0.284 83 T C -0.959 173.839 174.700 0.163 0.000 0.992 83 T CA -0.478 61.727 62.100 0.174 0.000 0.957 83 T CB 0.726 69.637 68.868 0.072 0.000 0.942 83 T HN 0.637 nan 8.240 nan 0.000 0.439 84 N N 1.734 120.571 118.700 0.227 0.000 3.046 84 N HA 0.308 5.048 4.740 -0.001 0.000 0.243 84 N C -1.217 174.471 175.510 0.295 0.000 1.452 84 N CA -0.673 52.505 53.050 0.213 0.000 0.882 84 N CB 1.864 40.477 38.487 0.210 0.000 1.425 84 N HN 0.360 nan 8.380 nan 0.000 0.517 85 K N 0.117 120.638 120.400 0.201 0.000 2.102 85 K HA 0.521 4.841 4.320 -0.001 0.000 0.244 85 K C -0.515 176.199 176.600 0.191 0.000 1.021 85 K CA -0.208 56.160 56.287 0.135 0.000 0.913 85 K CB 0.581 33.093 32.500 0.019 0.000 1.062 85 K HN 0.456 nan 8.250 nan 0.000 0.485 86 F N -2.424 117.541 119.950 0.026 0.000 2.686 86 F HA 0.485 5.009 4.527 -0.006 0.000 0.311 86 F C -1.183 174.490 175.800 -0.211 0.000 1.128 86 F CA -1.461 56.483 58.000 -0.093 0.000 0.946 86 F CB 0.595 39.566 39.000 -0.048 0.000 1.336 86 F HN 0.417 nan 8.300 nan 0.000 0.457 87 c N 3.302 121.802 118.600 -0.167 0.000 2.351 87 c HA 0.921 5.491 4.570 -0.001 0.000 0.326 87 c C -0.311 173.626 174.090 -0.254 0.000 1.272 87 c CA -0.208 55.987 56.329 -0.222 0.000 1.650 87 c CB 0.039 42.452 42.510 -0.161 0.000 2.257 87 c HN 0.980 nan 8.230 nan 0.000 0.505 88 V N 3.751 123.568 119.914 -0.161 0.000 3.001 88 V HA 0.695 4.814 4.120 -0.001 0.000 0.314 88 V C -0.010 176.042 176.094 -0.069 0.000 1.099 88 V CA -0.307 61.940 62.300 -0.088 0.000 0.989 88 V CB 1.557 33.359 31.823 -0.035 0.000 1.040 88 V HN 0.767 nan 8.190 nan 0.000 0.434 89 T N 2.303 116.855 114.554 -0.004 0.000 2.729 89 T HA 0.349 4.699 4.350 -0.001 0.000 0.296 89 T C -0.055 174.615 174.700 -0.050 0.000 0.928 89 T CA 0.021 62.128 62.100 0.012 0.000 1.045 89 T CB -0.001 68.951 68.868 0.139 0.000 0.902 89 T HN 0.914 nan 8.240 nan 0.000 0.500 90 c N 3.928 122.483 118.600 -0.074 0.000 2.388 90 c HA 0.614 5.184 4.570 -0.001 0.000 0.362 90 c C 0.708 174.756 174.090 -0.070 0.000 1.266 90 c CA -0.641 55.625 56.329 -0.105 0.000 2.028 90 c CB -0.403 42.038 42.510 -0.115 0.000 2.440 90 c HN 0.918 nan 8.230 nan 0.000 0.547 91 E N 2.249 122.401 120.200 -0.080 0.000 2.304 91 E HA 0.225 4.574 4.350 -0.001 0.000 0.277 91 E C -0.357 176.204 176.600 -0.066 0.000 0.898 91 E CA -0.440 55.931 56.400 -0.049 0.000 0.764 91 E CB 0.645 30.335 29.700 -0.016 0.000 1.216 91 E HN 0.630 nan 8.360 nan 0.000 0.419 92 N N 4.034 122.700 118.700 -0.057 0.000 2.705 92 N HA -0.273 4.467 4.740 -0.001 0.000 0.255 92 N C -0.729 174.721 175.510 -0.100 0.000 1.008 92 N CA 1.901 54.915 53.050 -0.061 0.000 0.742 92 N CB -0.903 37.561 38.487 -0.038 0.000 0.906 92 N HN 0.800 nan 8.380 nan 0.000 0.541 93 Q N -4.585 115.142 119.800 -0.123 0.000 2.460 93 Q HA -0.234 4.105 4.340 -0.001 0.000 0.248 93 Q C -0.362 175.472 176.000 -0.277 0.000 0.847 93 Q CA 1.368 57.070 55.803 -0.169 0.000 1.214 93 Q CB -1.982 26.669 28.738 -0.144 0.000 1.523 93 Q HN 0.747 nan 8.270 nan 0.000 0.602 94 A N -0.138 122.509 122.820 -0.288 0.000 2.515 94 A HA 0.750 5.069 4.320 -0.001 0.000 0.298 94 A C -2.819 174.566 177.584 -0.332 0.000 1.059 94 A CA -1.590 50.169 52.037 -0.463 0.000 0.698 94 A CB 1.599 20.290 19.000 -0.515 0.000 1.289 94 A HN -0.135 nan 8.150 nan 0.000 0.404 95 P HA 0.251 nan 4.420 nan 0.000 0.271 95 P C 0.712 177.809 177.300 -0.338 0.000 1.216 95 P CA 0.137 62.942 63.100 -0.492 0.000 0.771 95 P CB 0.931 32.059 31.700 -0.954 0.000 0.864 96 V N -0.367 119.415 119.914 -0.220 0.000 3.485 96 V HA 0.375 4.495 4.120 -0.001 0.000 0.280 96 V C 0.099 176.053 176.094 -0.233 0.000 1.495 96 V CA 0.541 62.767 62.300 -0.122 0.000 1.018 96 V CB -0.391 31.353 31.823 -0.130 0.000 0.818 96 V HN 0.453 nan 8.190 nan 0.000 0.436 97 H N -0.388 118.826 119.070 0.240 0.000 3.046 97 H HA 0.496 5.057 4.556 0.010 0.000 0.361 97 H C -1.951 173.614 175.328 0.396 0.000 1.235 97 H CA -0.677 55.587 56.048 0.359 0.000 1.146 97 H CB 2.459 32.326 29.762 0.176 0.000 1.859 97 H HN 0.243 nan 8.280 nan 0.000 0.548 98 F N 2.176 122.296 119.950 0.283 0.000 2.415 98 F HA 0.244 4.771 4.527 0.000 0.000 0.348 98 F C 0.416 176.225 175.800 0.016 0.000 1.119 98 F CA -0.277 57.741 58.000 0.030 0.000 1.069 98 F CB 0.724 39.185 39.000 -0.898 0.000 1.124 98 F HN 0.238 nan 8.300 nan 0.000 0.472 99 V N 4.421 124.145 119.914 -0.316 0.000 2.374 99 V HA 0.386 4.505 4.120 -0.001 0.000 0.241 99 V C 1.089 177.124 176.094 -0.098 0.000 1.034 99 V CA 1.028 63.246 62.300 -0.137 0.000 1.037 99 V CB -0.525 31.224 31.823 -0.123 0.000 0.682 99 V HN 0.972 nan 8.190 nan 0.000 0.463 100 G N -1.314 107.304 108.800 -0.302 0.000 2.387 100 G HA2 0.429 4.389 3.960 -0.001 0.000 0.294 100 G HA3 0.429 4.389 3.960 -0.001 0.000 0.294 100 G C -1.708 173.192 174.900 -0.000 0.000 1.509 100 G CA -0.503 44.597 45.100 0.001 0.000 0.806 100 G HN -0.059 nan 8.290 nan 0.000 0.546 101 V N 1.091 121.143 119.914 0.231 0.000 2.583 101 V HA 0.539 4.658 4.120 -0.001 0.000 0.287 101 V C 1.729 177.911 176.094 0.146 0.000 1.051 101 V CA 1.857 64.310 62.300 0.255 0.000 1.010 101 V CB 0.705 32.694 31.823 0.275 0.000 0.988 101 V HN 2.502 nan 8.190 nan 0.000 0.478 102 G N 3.883 112.766 108.800 0.138 0.000 2.347 102 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.247 102 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.247 102 G C 0.361 175.283 174.900 0.036 0.000 1.037 102 G CA 0.572 45.722 45.100 0.084 0.000 0.622 102 G HN 1.310 nan 8.290 nan 0.000 0.521 103 S N -1.744 113.967 115.700 0.018 0.000 2.552 103 S HA 0.582 5.052 4.470 -0.001 0.000 0.272 103 S C 0.131 174.714 174.600 -0.028 0.000 1.150 103 S CA 0.151 58.346 58.200 -0.007 0.000 0.849 103 S CB 0.836 64.040 63.200 0.006 0.000 1.113 103 S HN 0.963 nan 8.310 nan 0.000 0.458 104 c N 0.000 118.576 118.600 -0.040 0.000 2.653 104 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 104 c CA 0.000 56.302 56.329 -0.045 0.000 1.963 104 c CB 0.000 42.478 42.510 -0.053 0.000 2.134 104 c HN 0.000 nan 8.230 nan 0.000 0.568