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 3b6f_1_A DATA FIRST_RESID 33 DATA SEQUENCE GGVKKPHRYR PGTVALREIR RYQKSTELLI RKLPFQRLVR EIAQDFKTDL DATA SEQUENCE RFQSSAVMAL QEASEAYLVA LFEDTNLCAI HAKRVTIMPK DIQLARRIRG DATA SEQUENCE ERA 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 33 G C 0.000 174.901 174.900 0.001 0.000 0.946 33 G CA 0.000 45.101 45.100 0.001 0.000 0.502 34 G N -1.014 107.786 108.800 0.001 0.000 3.247 34 G HA2 0.567 4.526 3.960 -0.000 0.000 0.199 34 G HA3 0.567 4.526 3.960 -0.000 0.000 0.199 34 G C -0.340 174.560 174.900 0.001 0.000 1.172 34 G CA 0.607 45.707 45.100 0.000 0.000 0.844 34 G HN 1.063 nan 8.290 nan 0.000 0.619 35 V N -1.466 118.448 119.914 -0.000 0.000 3.799 35 V HA 0.321 4.441 4.120 -0.000 0.000 0.274 35 V C -0.300 175.793 176.094 -0.002 0.000 1.719 35 V CA 1.000 63.300 62.300 0.000 0.000 1.171 35 V CB -0.197 31.628 31.823 0.003 0.000 0.963 35 V HN 0.910 nan 8.190 nan 0.000 0.383 36 K N 2.313 122.710 120.400 -0.005 0.000 4.854 36 K HA -0.153 4.166 4.320 -0.000 0.000 0.338 36 K C -0.213 176.380 176.600 -0.012 0.000 1.013 36 K CA 0.939 57.222 56.287 -0.008 0.000 1.072 36 K CB -1.350 31.146 32.500 -0.006 0.000 1.642 36 K HN 0.466 nan 8.250 nan 0.000 0.426 37 K N -0.579 119.812 120.400 -0.016 0.000 5.934 37 K HA -0.150 4.169 4.320 -0.000 0.000 0.500 37 K C -2.031 174.554 176.600 -0.026 0.000 1.231 37 K CA 1.029 57.300 56.287 -0.026 0.000 1.388 37 K CB -0.876 31.604 32.500 -0.034 0.000 1.841 37 K HN 0.576 nan 8.250 nan 0.000 0.357 38 P HA 0.172 nan 4.420 nan 0.000 0.278 38 P C -0.338 176.951 177.300 -0.018 0.000 1.258 38 P CA -0.360 62.738 63.100 -0.003 0.000 0.811 38 P CB 0.652 32.356 31.700 0.007 0.000 1.063 39 H N 2.411 121.428 119.070 -0.088 0.000 2.864 39 H HA 0.242 4.798 4.556 -0.000 0.000 0.281 39 H C -0.342 174.893 175.328 -0.156 0.000 1.093 39 H CA 0.117 56.067 56.048 -0.162 0.000 1.453 39 H CB 0.176 29.812 29.762 -0.210 0.000 1.462 39 H HN 0.258 nan 8.280 nan 0.000 0.480 40 R N 5.605 126.065 120.500 -0.066 0.000 2.412 40 R HA 0.081 4.421 4.340 -0.000 0.000 0.304 40 R C -0.773 175.528 176.300 0.002 0.000 1.066 40 R CA -0.802 55.316 56.100 0.030 0.000 0.923 40 R CB 0.899 31.205 30.300 0.010 0.000 1.156 40 R HN 0.562 nan 8.270 nan 0.000 0.513 41 Y N 3.379 123.791 120.300 0.187 0.000 2.854 41 Y HA -0.089 4.461 4.550 -0.000 0.000 0.372 41 Y C 0.892 176.825 175.900 0.055 0.000 1.330 41 Y CA 0.196 58.375 58.100 0.131 0.000 1.765 41 Y CB 0.090 38.627 38.460 0.130 0.000 1.277 41 Y HN 0.133 nan 8.280 nan 0.000 0.498 42 R N 4.418 124.993 120.500 0.125 0.000 2.481 42 R HA -0.061 4.279 4.340 -0.000 0.000 0.291 42 R C -2.279 174.074 176.300 0.089 0.000 0.934 42 R CA -1.108 55.036 56.100 0.073 0.000 1.116 42 R CB -0.402 29.919 30.300 0.035 0.000 0.895 42 R HN 0.396 nan 8.270 nan 0.000 0.410 43 P HA -0.100 nan 4.420 nan 0.000 0.266 43 P C 0.948 178.277 177.300 0.048 0.000 1.186 43 P CA 1.171 64.305 63.100 0.057 0.000 0.767 43 P CB 0.452 32.176 31.700 0.041 0.000 0.820 44 G N 1.064 109.889 108.800 0.041 0.000 2.317 44 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.227 44 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.227 44 G C 1.275 176.193 174.900 0.030 0.000 1.042 44 G CA 0.571 45.690 45.100 0.031 0.000 0.623 44 G HN 0.490 nan 8.290 nan 0.000 0.509 45 T N 1.340 115.920 114.554 0.045 0.000 2.737 45 T HA -0.017 4.332 4.350 -0.000 0.000 0.265 45 T C 2.462 177.158 174.700 -0.007 0.000 1.038 45 T CA 2.067 64.189 62.100 0.037 0.000 1.144 45 T CB -0.393 68.531 68.868 0.093 0.000 0.866 45 T HN 0.417 nan 8.240 nan 0.000 0.434 46 V N 1.945 121.852 119.914 -0.011 0.000 2.392 46 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 46 V C 2.888 178.970 176.094 -0.019 0.000 1.059 46 V CA 1.546 63.814 62.300 -0.053 0.000 1.051 46 V CB -1.394 30.411 31.823 -0.030 0.000 0.658 46 V HN 0.539 nan 8.190 nan 0.000 0.455 47 A N 0.205 123.028 122.820 0.005 0.000 1.841 47 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 47 A C 2.148 179.740 177.584 0.013 0.000 1.199 47 A CA 2.086 54.132 52.037 0.015 0.000 0.621 47 A CB -0.769 18.238 19.000 0.013 0.000 0.835 47 A HN 0.416 nan 8.150 nan 0.000 0.445 48 L N -0.667 120.560 121.223 0.006 0.000 2.081 48 L HA -0.196 4.143 4.340 -0.000 0.000 0.212 48 L C 2.676 179.540 176.870 -0.011 0.000 1.080 48 L CA 2.221 57.062 54.840 0.002 0.000 0.754 48 L CB -0.483 41.578 42.059 0.003 0.000 0.893 48 L HN 0.456 nan 8.230 nan 0.000 0.433 49 R N -0.465 120.016 120.500 -0.032 0.000 2.075 49 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 49 R C 2.211 178.471 176.300 -0.067 0.000 1.126 49 R CA 1.358 57.419 56.100 -0.065 0.000 0.963 49 R CB -0.052 30.178 30.300 -0.116 0.000 0.858 49 R HN 0.394 nan 8.270 nan 0.000 0.435 50 E N 0.057 120.241 120.200 -0.026 0.000 2.106 50 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 50 E C 1.922 178.597 176.600 0.124 0.000 0.984 50 E CA 1.293 57.712 56.400 0.031 0.000 0.806 50 E CB -0.035 29.782 29.700 0.195 0.000 0.750 50 E HN 0.368 nan 8.360 nan 0.000 0.458 51 I N 0.767 121.390 120.570 0.088 0.000 2.099 51 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 51 I C 2.533 178.672 176.117 0.036 0.000 1.066 51 I CA 1.315 62.658 61.300 0.072 0.000 1.324 51 I CB -0.303 37.715 38.000 0.030 0.000 1.037 51 I HN 0.039 nan 8.210 nan 0.000 0.401 52 R N 0.133 120.629 120.500 -0.005 0.000 2.103 52 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 52 R C 2.499 178.761 176.300 -0.064 0.000 1.142 52 R CA 1.764 57.845 56.100 -0.031 0.000 0.960 52 R CB -0.419 29.856 30.300 -0.042 0.000 0.858 52 R HN 0.363 nan 8.270 nan 0.000 0.439 53 R N -0.240 120.187 120.500 -0.122 0.000 2.066 53 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 53 R C 1.714 177.861 176.300 -0.255 0.000 1.131 53 R CA 1.628 57.578 56.100 -0.250 0.000 0.955 53 R CB -0.161 29.883 30.300 -0.427 0.000 0.851 53 R HN 0.290 nan 8.270 nan 0.000 0.432 54 Y N 0.258 120.527 120.300 -0.052 0.000 2.365 54 Y HA 0.017 4.566 4.550 -0.000 0.000 0.293 54 Y C 2.529 178.400 175.900 -0.049 0.000 1.119 54 Y CA 0.652 58.719 58.100 -0.054 0.000 1.203 54 Y CB 0.176 38.595 38.460 -0.067 0.000 1.026 54 Y HN 0.143 nan 8.280 nan 0.000 0.549 55 Q N 0.359 120.216 119.800 0.094 0.000 2.124 55 Q HA -0.216 4.123 4.340 -0.000 0.000 0.202 55 Q C 1.903 177.917 176.000 0.022 0.000 0.977 55 Q CA 1.336 57.166 55.803 0.045 0.000 0.850 55 Q CB -0.053 28.700 28.738 0.026 0.000 0.901 55 Q HN 0.366 nan 8.270 nan 0.000 0.429 56 K N 0.766 121.169 120.400 0.005 0.000 2.400 56 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 56 K C 0.383 176.978 176.600 -0.008 0.000 1.033 56 K CA 0.113 56.395 56.287 -0.008 0.000 1.021 56 K CB 0.396 32.883 32.500 -0.021 0.000 0.808 56 K HN 0.103 nan 8.250 nan 0.000 0.505 57 S N -0.514 115.186 115.700 -0.000 0.000 2.592 57 S HA 0.034 4.504 4.470 -0.000 0.000 0.271 57 S C 0.909 175.521 174.600 0.019 0.000 1.326 57 S CA -0.068 58.136 58.200 0.007 0.000 1.024 57 S CB 1.525 64.736 63.200 0.019 0.000 0.921 57 S HN 0.258 nan 8.310 nan 0.000 0.527 58 T N -2.392 112.168 114.554 0.009 0.000 2.955 58 T HA 0.130 4.480 4.350 -0.000 0.000 0.251 58 T C 0.525 175.224 174.700 -0.001 0.000 1.002 58 T CA 0.050 62.153 62.100 0.004 0.000 0.970 58 T CB -0.281 68.586 68.868 -0.002 0.000 1.091 58 T HN 0.800 nan 8.240 nan 0.000 0.495 59 E N 2.773 122.974 120.200 0.001 0.000 2.390 59 E HA 0.209 4.558 4.350 -0.000 0.000 0.261 59 E C -0.148 176.443 176.600 -0.015 0.000 1.076 59 E CA -0.433 55.961 56.400 -0.009 0.000 0.905 59 E CB 0.642 30.338 29.700 -0.006 0.000 0.984 59 E HN 0.548 nan 8.360 nan 0.000 0.427 60 L N 1.788 122.985 121.223 -0.044 0.000 2.479 60 L HA 0.021 4.361 4.340 -0.000 0.000 0.270 60 L C 0.985 177.813 176.870 -0.069 0.000 1.236 60 L CA -0.073 54.722 54.840 -0.076 0.000 0.823 60 L CB -0.064 41.918 42.059 -0.128 0.000 1.098 60 L HN 0.543 nan 8.230 nan 0.000 0.500 61 L N 2.853 124.016 121.223 -0.100 0.000 3.288 61 L HA 0.469 4.808 4.340 -0.000 0.000 0.293 61 L C -0.472 176.334 176.870 -0.108 0.000 1.294 61 L CA 0.149 54.925 54.840 -0.107 0.000 1.006 61 L CB 0.156 42.114 42.059 -0.169 0.000 1.407 61 L HN 0.426 nan 8.230 nan 0.000 0.592 62 I N -0.016 120.491 120.570 -0.105 0.000 2.656 62 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 62 I C -0.206 175.877 176.117 -0.057 0.000 1.144 62 I CA -0.811 60.446 61.300 -0.072 0.000 1.038 62 I CB 2.411 40.376 38.000 -0.059 0.000 1.244 62 I HN 0.174 nan 8.210 nan 0.000 0.420 63 R N 4.141 124.634 120.500 -0.012 0.000 2.538 63 R HA -0.004 4.336 4.340 -0.000 0.000 0.282 63 R C 1.026 177.345 176.300 0.031 0.000 1.009 63 R CA -0.142 55.962 56.100 0.006 0.000 1.063 63 R CB 0.509 30.820 30.300 0.019 0.000 0.945 63 R HN 0.559 nan 8.270 nan 0.000 0.414 64 K N 2.464 122.877 120.400 0.021 0.000 2.057 64 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 64 K C 1.739 178.400 176.600 0.102 0.000 1.049 64 K CA 1.194 57.511 56.287 0.051 0.000 0.931 64 K CB -0.024 32.489 32.500 0.022 0.000 0.714 64 K HN 0.531 nan 8.250 nan 0.000 0.440 65 L N 1.413 122.674 121.223 0.064 0.000 1.955 65 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 65 L C -1.295 175.611 176.870 0.060 0.000 1.072 65 L CA 1.784 56.655 54.840 0.052 0.000 0.755 65 L CB -1.091 40.987 42.059 0.033 0.000 0.888 65 L HN 0.082 nan 8.230 nan 0.000 0.432 66 P HA -0.236 nan 4.420 nan 0.000 0.216 66 P C 1.645 178.987 177.300 0.071 0.000 1.154 66 P CA 1.718 64.853 63.100 0.058 0.000 0.865 66 P CB -0.274 31.466 31.700 0.067 0.000 0.789 67 F N 0.374 120.303 119.950 -0.035 0.000 2.046 67 F HA -0.214 4.312 4.527 -0.000 0.000 0.297 67 F C 2.525 178.273 175.800 -0.086 0.000 1.123 67 F CA 1.773 59.742 58.000 -0.051 0.000 1.199 67 F CB -0.942 38.028 39.000 -0.049 0.000 0.972 67 F HN -0.131 nan 8.300 nan 0.000 0.474 68 Q N -0.134 119.695 119.800 0.048 0.000 2.226 68 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 68 Q C 2.357 178.272 176.000 -0.141 0.000 0.975 68 Q CA 1.225 56.967 55.803 -0.100 0.000 0.866 68 Q CB -0.047 28.684 28.738 -0.012 0.000 0.915 68 Q HN 0.419 nan 8.270 nan 0.000 0.440 69 R N -0.326 120.127 120.500 -0.079 0.000 2.070 69 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 69 R C 2.252 178.487 176.300 -0.108 0.000 1.137 69 R CA 1.183 57.244 56.100 -0.064 0.000 0.945 69 R CB -0.328 29.955 30.300 -0.027 0.000 0.845 69 R HN 0.223 nan 8.270 nan 0.000 0.430 70 L N 0.657 121.782 121.223 -0.163 0.000 2.109 70 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 70 L C 2.046 178.752 176.870 -0.272 0.000 1.086 70 L CA 1.328 56.052 54.840 -0.192 0.000 0.760 70 L CB -0.187 41.747 42.059 -0.208 0.000 0.910 70 L HN -0.088 nan 8.230 nan 0.000 0.437 71 V N -0.373 119.266 119.914 -0.457 0.000 2.720 71 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 71 V C 2.452 178.339 176.094 -0.345 0.000 1.082 71 V CA 1.759 63.735 62.300 -0.540 0.000 1.101 71 V CB -0.680 30.658 31.823 -0.808 0.000 0.693 71 V HN 0.468 nan 8.190 nan 0.000 0.479 72 R N -1.071 119.321 120.500 -0.180 0.000 2.225 72 R HA 0.083 4.423 4.340 -0.000 0.000 0.194 72 R C 2.224 178.563 176.300 0.065 0.000 0.957 72 R CA 0.194 56.323 56.100 0.050 0.000 1.042 72 R CB -0.033 30.305 30.300 0.062 0.000 1.004 72 R HN 0.475 nan 8.270 nan 0.000 0.509 73 E N 1.568 121.769 120.200 0.002 0.000 2.051 73 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 73 E C 1.738 178.360 176.600 0.037 0.000 0.991 73 E CA 1.298 57.705 56.400 0.011 0.000 0.799 73 E CB 0.116 29.807 29.700 -0.015 0.000 0.748 73 E HN 0.245 nan 8.360 nan 0.000 0.449 74 I N 0.732 121.332 120.570 0.049 0.000 2.206 74 I HA -0.161 4.009 4.170 -0.000 0.000 0.239 74 I C 2.719 178.979 176.117 0.237 0.000 1.078 74 I CA 0.813 62.182 61.300 0.115 0.000 1.367 74 I CB -0.521 37.551 38.000 0.120 0.000 1.078 74 I HN 0.072 nan 8.210 nan 0.000 0.413 75 A N 0.632 123.614 122.820 0.271 0.000 1.971 75 A HA -0.380 3.939 4.320 -0.000 0.000 0.222 75 A C 2.250 180.042 177.584 0.346 0.000 1.182 75 A CA 2.547 54.809 52.037 0.375 0.000 0.649 75 A CB -0.929 18.327 19.000 0.427 0.000 0.818 75 A HN 0.528 nan 8.150 nan 0.000 0.458 76 Q N 0.394 120.311 119.800 0.195 0.000 2.133 76 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 76 Q C 0.878 176.899 176.000 0.035 0.000 0.991 76 Q CA 2.152 58.014 55.803 0.099 0.000 0.867 76 Q CB -0.410 28.360 28.738 0.052 0.000 0.911 76 Q HN 0.682 nan 8.270 nan 0.000 0.417 77 D N -1.030 119.332 120.400 -0.062 0.000 2.407 77 D HA -0.106 4.534 4.640 -0.000 0.000 0.234 77 D C 0.372 176.296 176.300 -0.628 0.000 1.029 77 D CA 0.672 54.460 54.000 -0.354 0.000 0.937 77 D CB -0.012 40.498 40.800 -0.483 0.000 0.882 77 D HN 0.380 nan 8.370 nan 0.000 0.531 78 F N -0.066 119.882 119.950 -0.002 0.000 2.581 78 F HA 0.274 4.801 4.527 -0.001 0.000 0.278 78 F C 0.984 176.774 175.800 -0.016 0.000 1.000 78 F CA -0.284 57.712 58.000 -0.008 0.000 1.230 78 F CB 0.795 39.792 39.000 -0.006 0.000 1.008 78 F HN -0.332 nan 8.300 nan 0.000 0.695 79 K N 0.719 121.216 120.400 0.161 0.000 2.525 79 K HA 0.367 4.687 4.320 -0.000 0.000 0.254 79 K C -0.860 175.763 176.600 0.039 0.000 0.934 79 K CA -0.502 55.824 56.287 0.064 0.000 0.802 79 K CB 1.843 34.366 32.500 0.038 0.000 1.295 79 K HN 0.050 nan 8.250 nan 0.000 0.433 80 T N 0.272 114.835 114.554 0.015 0.000 2.904 80 T HA 0.137 4.487 4.350 -0.000 0.000 0.290 80 T C -0.027 174.676 174.700 0.005 0.000 1.018 80 T CA -0.363 61.743 62.100 0.009 0.000 1.075 80 T CB 0.803 69.671 68.868 -0.001 0.000 0.986 80 T HN 0.768 nan 8.240 nan 0.000 0.523 81 D N 0.490 120.897 120.400 0.011 0.000 3.163 81 D HA -0.146 4.494 4.640 -0.000 0.000 0.207 81 D C -0.728 175.568 176.300 -0.007 0.000 1.209 81 D CA 0.597 54.603 54.000 0.010 0.000 0.905 81 D CB -0.974 39.830 40.800 0.007 0.000 0.832 81 D HN 0.570 nan 8.370 nan 0.000 0.387 82 L N 2.142 123.356 121.223 -0.015 0.000 2.260 82 L HA 0.697 5.036 4.340 -0.000 0.000 0.265 82 L C 0.789 177.615 176.870 -0.072 0.000 1.015 82 L CA -1.195 53.597 54.840 -0.079 0.000 0.826 82 L CB 1.564 43.520 42.059 -0.173 0.000 1.373 82 L HN 0.122 nan 8.230 nan 0.000 0.450 83 R N -0.133 120.279 120.500 -0.146 0.000 2.686 83 R HA 0.527 4.866 4.340 -0.000 0.000 0.286 83 R C -1.727 174.453 176.300 -0.201 0.000 0.969 83 R CA -0.514 55.540 56.100 -0.078 0.000 0.898 83 R CB 2.032 32.315 30.300 -0.028 0.000 1.183 83 R HN 0.244 nan 8.270 nan 0.000 0.456 84 F N 1.618 121.575 119.950 0.012 0.000 2.426 84 F HA 0.260 4.787 4.527 -0.000 0.000 0.348 84 F C 0.809 176.620 175.800 0.018 0.000 1.124 84 F CA -0.498 57.511 58.000 0.015 0.000 1.008 84 F CB 1.719 40.730 39.000 0.019 0.000 1.139 84 F HN 0.211 nan 8.300 nan 0.000 0.452 85 Q N 1.504 121.405 119.800 0.168 0.000 2.386 85 Q HA -0.016 4.324 4.340 -0.000 0.000 0.282 85 Q C 1.454 177.532 176.000 0.130 0.000 1.050 85 Q CA 0.574 56.445 55.803 0.113 0.000 0.918 85 Q CB 1.048 29.831 28.738 0.075 0.000 1.266 85 Q HN 0.954 nan 8.270 nan 0.000 0.423 86 S N 0.791 116.544 115.700 0.087 0.000 2.378 86 S HA -0.289 4.180 4.470 -0.000 0.000 0.229 86 S C 1.883 176.525 174.600 0.071 0.000 1.052 86 S CA 2.050 60.293 58.200 0.072 0.000 1.084 86 S CB -0.591 62.638 63.200 0.049 0.000 0.950 86 S HN 0.761 nan 8.310 nan 0.000 0.440 87 S N 3.056 118.796 115.700 0.066 0.000 2.371 87 S HA 0.215 4.684 4.470 -0.000 0.000 0.224 87 S C 2.197 176.846 174.600 0.080 0.000 1.029 87 S CA 0.816 59.051 58.200 0.059 0.000 0.978 87 S CB -1.167 62.061 63.200 0.046 0.000 0.833 87 S HN 0.866 nan 8.310 nan 0.000 0.466 88 A N 2.091 124.979 122.820 0.114 0.000 1.896 88 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 88 A C 2.439 180.116 177.584 0.154 0.000 1.206 88 A CA 2.395 54.527 52.037 0.157 0.000 0.647 88 A CB -1.552 17.596 19.000 0.246 0.000 0.828 88 A HN 0.538 nan 8.150 nan 0.000 0.455 89 V N -0.289 119.701 119.914 0.127 0.000 2.407 89 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 89 V C 2.657 178.855 176.094 0.173 0.000 1.055 89 V CA 2.022 64.366 62.300 0.073 0.000 1.049 89 V CB -0.751 31.069 31.823 -0.005 0.000 0.662 89 V HN 0.522 nan 8.190 nan 0.000 0.455 90 M N 0.101 119.754 119.600 0.089 0.000 2.156 90 M HA -0.006 4.474 4.480 -0.000 0.000 0.264 90 M C 2.524 178.835 176.300 0.018 0.000 1.067 90 M CA 1.951 57.262 55.300 0.017 0.000 1.131 90 M CB -1.710 30.890 32.600 -0.001 0.000 1.368 90 M HN 0.372 nan 8.290 nan 0.000 0.416 91 A N 0.621 123.469 122.820 0.048 0.000 1.971 91 A HA -0.207 4.113 4.320 -0.000 0.000 0.222 91 A C 2.395 180.017 177.584 0.064 0.000 1.182 91 A CA 1.721 53.786 52.037 0.047 0.000 0.649 91 A CB -1.097 17.937 19.000 0.057 0.000 0.818 91 A HN 0.468 nan 8.150 nan 0.000 0.458 92 L N -1.573 119.720 121.223 0.116 0.000 2.005 92 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 92 L C 2.876 179.851 176.870 0.175 0.000 1.072 92 L CA 1.784 56.737 54.840 0.188 0.000 0.744 92 L CB -0.407 41.815 42.059 0.272 0.000 0.895 92 L HN 0.526 nan 8.230 nan 0.000 0.433 93 Q N -0.497 119.302 119.800 -0.002 0.000 2.368 93 Q HA -0.207 4.133 4.340 -0.000 0.000 0.210 93 Q C 1.892 177.752 176.000 -0.233 0.000 0.982 93 Q CA 1.054 56.540 55.803 -0.529 0.000 0.884 93 Q CB 0.250 28.456 28.738 -0.888 0.000 0.933 93 Q HN 0.452 nan 8.270 nan 0.000 0.460 94 E N -0.099 120.048 120.200 -0.088 0.000 2.005 94 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 94 E C 1.903 178.508 176.600 0.010 0.000 0.987 94 E CA 1.019 57.396 56.400 -0.037 0.000 0.814 94 E CB -0.374 29.319 29.700 -0.011 0.000 0.772 94 E HN 0.396 nan 8.360 nan 0.000 0.453 95 A N 1.662 124.508 122.820 0.043 0.000 1.851 95 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 95 A C 2.533 180.193 177.584 0.127 0.000 1.195 95 A CA 2.404 54.486 52.037 0.076 0.000 0.622 95 A CB -0.916 18.121 19.000 0.062 0.000 0.831 95 A HN 0.232 nan 8.150 nan 0.000 0.444 96 S N 0.062 115.851 115.700 0.148 0.000 2.380 96 S HA -0.288 4.182 4.470 -0.000 0.000 0.229 96 S C 1.849 176.584 174.600 0.226 0.000 1.050 96 S CA 1.951 60.285 58.200 0.222 0.000 1.100 96 S CB -0.567 62.839 63.200 0.343 0.000 0.984 96 S HN 0.706 nan 8.310 nan 0.000 0.434 97 E N 1.206 121.471 120.200 0.109 0.000 2.028 97 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 97 E C 2.525 179.179 176.600 0.090 0.000 0.988 97 E CA 0.894 57.335 56.400 0.069 0.000 0.799 97 E CB -0.362 29.317 29.700 -0.035 0.000 0.755 97 E HN 0.514 nan 8.360 nan 0.000 0.447 98 A N 1.245 124.113 122.820 0.081 0.000 1.927 98 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 98 A C 2.095 179.755 177.584 0.127 0.000 1.185 98 A CA 1.861 53.947 52.037 0.082 0.000 0.639 98 A CB -0.952 18.091 19.000 0.071 0.000 0.820 98 A HN 0.452 nan 8.150 nan 0.000 0.451 99 Y N 0.590 120.916 120.300 0.042 0.000 2.097 99 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 99 Y C 1.944 177.880 175.900 0.061 0.000 1.152 99 Y CA 1.993 60.118 58.100 0.042 0.000 1.136 99 Y CB -0.545 37.937 38.460 0.038 0.000 0.975 99 Y HN 0.234 nan 8.280 nan 0.000 0.498 100 L N -1.093 120.098 121.223 -0.053 0.000 1.976 100 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 100 L C 2.449 179.413 176.870 0.156 0.000 1.071 100 L CA 1.395 56.201 54.840 -0.058 0.000 0.746 100 L CB -1.189 40.992 42.059 0.203 0.000 0.890 100 L HN 0.091 nan 8.230 nan 0.000 0.432 101 V N 0.588 120.587 119.914 0.142 0.000 2.236 101 V HA -0.438 3.682 4.120 -0.000 0.000 0.255 101 V C 2.779 178.942 176.094 0.115 0.000 1.068 101 V CA 2.348 64.713 62.300 0.108 0.000 1.044 101 V CB -1.249 30.592 31.823 0.030 0.000 0.653 101 V HN 0.570 nan 8.190 nan 0.000 0.448 102 A N -0.285 122.557 122.820 0.036 0.000 1.858 102 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 102 A C 2.162 179.718 177.584 -0.046 0.000 1.190 102 A CA 2.034 54.073 52.037 0.002 0.000 0.617 102 A CB -0.690 18.306 19.000 -0.007 0.000 0.827 102 A HN 0.542 nan 8.150 nan 0.000 0.443 103 L N -1.377 119.733 121.223 -0.188 0.000 2.197 103 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 103 L C 1.978 178.661 176.870 -0.312 0.000 1.095 103 L CA 1.934 56.565 54.840 -0.348 0.000 0.764 103 L CB -0.657 40.983 42.059 -0.697 0.000 0.897 103 L HN 0.360 nan 8.230 nan 0.000 0.436 104 F N 0.030 119.898 119.950 -0.137 0.000 2.149 104 F HA -0.067 4.460 4.527 -0.000 0.000 0.294 104 F C 2.345 178.108 175.800 -0.062 0.000 1.095 104 F CA 1.429 59.376 58.000 -0.090 0.000 1.276 104 F CB -0.436 38.516 39.000 -0.080 0.000 1.023 104 F HN 0.104 nan 8.300 nan 0.000 0.480 105 E N 0.368 120.645 120.200 0.129 0.000 2.114 105 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 105 E C 1.619 178.235 176.600 0.027 0.000 1.008 105 E CA 1.668 58.105 56.400 0.063 0.000 0.810 105 E CB -0.359 29.364 29.700 0.038 0.000 0.739 105 E HN 0.472 nan 8.360 nan 0.000 0.456 106 D N 0.264 120.659 120.400 -0.009 0.000 2.117 106 D HA -0.096 4.543 4.640 -0.000 0.000 0.198 106 D C 2.046 178.324 176.300 -0.036 0.000 0.982 106 D CA 1.509 55.489 54.000 -0.033 0.000 0.828 106 D CB -0.376 40.387 40.800 -0.063 0.000 0.967 106 D HN 0.184 nan 8.370 nan 0.000 0.464 107 T N 1.444 115.965 114.554 -0.055 0.000 2.622 107 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 107 T C 1.751 176.455 174.700 0.007 0.000 1.047 107 T CA 1.464 63.535 62.100 -0.049 0.000 1.159 107 T CB -0.561 68.250 68.868 -0.096 0.000 0.863 107 T HN 0.053 nan 8.240 nan 0.000 0.422 108 N N 1.379 120.104 118.700 0.043 0.000 2.049 108 N HA -0.146 4.593 4.740 -0.000 0.000 0.198 108 N C 1.727 177.263 175.510 0.043 0.000 1.030 108 N CA 1.545 54.626 53.050 0.052 0.000 0.870 108 N CB -0.814 37.710 38.487 0.061 0.000 1.045 108 N HN 0.363 nan 8.380 nan 0.000 0.434 109 L N -0.119 121.125 121.223 0.035 0.000 1.997 109 L HA -0.345 3.995 4.340 -0.000 0.000 0.216 109 L C 2.687 179.595 176.870 0.064 0.000 1.074 109 L CA 1.906 56.770 54.840 0.040 0.000 0.763 109 L CB -0.664 41.406 42.059 0.018 0.000 0.890 109 L HN 0.386 nan 8.230 nan 0.000 0.434 110 C N -0.872 118.450 119.300 0.036 0.000 2.413 110 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 110 C C 3.070 178.119 174.990 0.098 0.000 1.228 110 C CA 0.400 59.450 59.018 0.052 0.000 1.731 110 C CB -1.559 26.182 27.740 0.002 0.000 2.042 110 C HN 0.664 nan 8.230 nan 0.000 0.468 111 A N 1.096 123.952 122.820 0.060 0.000 1.869 111 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 111 A C 2.053 179.672 177.584 0.058 0.000 1.203 111 A CA 2.227 54.296 52.037 0.053 0.000 0.638 111 A CB -0.814 18.211 19.000 0.041 0.000 0.831 111 A HN 0.634 nan 8.150 nan 0.000 0.450 112 I N -1.352 119.254 120.570 0.060 0.000 2.264 112 I HA -0.314 3.855 4.170 -0.000 0.000 0.248 112 I C 2.490 178.642 176.117 0.058 0.000 1.111 112 I CA 1.996 63.326 61.300 0.051 0.000 1.382 112 I CB -0.551 37.479 38.000 0.050 0.000 1.060 112 I HN 0.628 nan 8.210 nan 0.000 0.418 113 H N 1.245 120.317 119.070 0.004 0.000 2.389 113 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 113 H C 1.949 177.278 175.328 0.002 0.000 1.081 113 H CA 1.439 57.489 56.048 0.002 0.000 1.345 113 H CB 0.109 29.871 29.762 0.000 0.000 1.393 113 H HN 0.288 nan 8.280 nan 0.000 0.520 114 A N 0.146 122.986 122.820 0.032 0.000 2.291 114 A HA 0.139 4.458 4.320 -0.000 0.000 0.220 114 A C 0.620 178.179 177.584 -0.042 0.000 1.262 114 A CA 0.437 52.463 52.037 -0.018 0.000 0.867 114 A CB -0.482 18.546 19.000 0.047 0.000 0.888 114 A HN 0.600 nan 8.150 nan 0.000 0.487 115 K N -1.427 118.939 120.400 -0.056 0.000 3.230 115 K HA -0.181 4.138 4.320 -0.000 0.000 0.285 115 K C 0.179 176.771 176.600 -0.012 0.000 1.196 115 K CA 1.236 57.498 56.287 -0.040 0.000 0.838 115 K CB -1.333 31.136 32.500 -0.051 0.000 1.262 115 K HN 0.708 nan 8.250 nan 0.000 0.492 116 R N -0.763 119.739 120.500 0.003 0.000 2.944 116 R HA 0.595 4.935 4.340 -0.000 0.000 0.233 116 R C 1.138 177.448 176.300 0.018 0.000 1.346 116 R CA -0.198 55.908 56.100 0.011 0.000 1.082 116 R CB 1.053 31.362 30.300 0.016 0.000 1.434 116 R HN 0.026 nan 8.270 nan 0.000 0.510 117 V N -4.181 115.745 119.914 0.020 0.000 3.309 117 V HA 0.180 4.300 4.120 -0.000 0.000 0.268 117 V C 0.165 176.275 176.094 0.028 0.000 1.631 117 V CA -0.181 62.133 62.300 0.023 0.000 1.018 117 V CB 1.072 32.906 31.823 0.018 0.000 0.841 117 V HN 0.582 nan 8.190 nan 0.000 0.418 118 T N 4.597 119.167 114.554 0.027 0.000 2.799 118 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 118 T C 0.090 174.812 174.700 0.036 0.000 0.973 118 T CA -0.016 62.102 62.100 0.030 0.000 1.035 118 T CB 1.503 70.386 68.868 0.025 0.000 0.932 118 T HN 0.528 nan 8.240 nan 0.000 0.469 119 I N 1.272 121.871 120.570 0.048 0.000 2.311 119 I HA 0.349 4.519 4.170 -0.000 0.000 0.297 119 I C 0.163 176.304 176.117 0.039 0.000 1.131 119 I CA -0.300 61.030 61.300 0.051 0.000 1.289 119 I CB -0.252 37.799 38.000 0.085 0.000 1.446 119 I HN 0.433 nan 8.210 nan 0.000 0.524 120 M N 7.488 127.103 119.600 0.025 0.000 2.211 120 M HA 0.267 4.747 4.480 -0.000 0.000 0.356 120 M C -1.310 174.993 176.300 0.006 0.000 1.216 120 M CA -1.410 53.901 55.300 0.018 0.000 1.134 120 M CB 1.193 33.802 32.600 0.015 0.000 1.564 120 M HN 0.305 nan 8.290 nan 0.000 0.463 121 P HA -0.214 nan 4.420 nan 0.000 0.222 121 P C 0.692 177.981 177.300 -0.018 0.000 1.142 121 P CA 1.278 64.370 63.100 -0.012 0.000 0.788 121 P CB -0.166 31.532 31.700 -0.004 0.000 0.767 122 K N -0.417 119.978 120.400 -0.008 0.000 2.063 122 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 122 K C 1.321 177.911 176.600 -0.016 0.000 1.048 122 K CA 1.782 58.064 56.287 -0.008 0.000 0.928 122 K CB -0.979 31.522 32.500 0.002 0.000 0.713 122 K HN 0.048 nan 8.250 nan 0.000 0.442 123 D N 1.844 122.235 120.400 -0.016 0.000 2.103 123 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 123 D C 2.171 178.438 176.300 -0.054 0.000 0.997 123 D CA 1.766 55.751 54.000 -0.026 0.000 0.833 123 D CB -0.476 40.313 40.800 -0.018 0.000 0.961 123 D HN 0.328 nan 8.370 nan 0.000 0.447 124 I N 0.876 121.399 120.570 -0.079 0.000 2.113 124 I HA -0.369 3.801 4.170 -0.000 0.000 0.242 124 I C 2.593 178.662 176.117 -0.080 0.000 1.064 124 I CA 1.508 62.736 61.300 -0.120 0.000 1.320 124 I CB -0.581 37.328 38.000 -0.152 0.000 1.028 124 I HN 0.014 nan 8.210 nan 0.000 0.406 125 Q N 0.405 120.174 119.800 -0.052 0.000 2.077 125 Q HA -0.260 4.079 4.340 -0.000 0.000 0.206 125 Q C 2.325 178.307 176.000 -0.030 0.000 0.989 125 Q CA 2.006 57.789 55.803 -0.032 0.000 0.853 125 Q CB -0.367 28.358 28.738 -0.020 0.000 0.907 125 Q HN 0.484 nan 8.270 nan 0.000 0.418 126 L N 0.148 121.352 121.223 -0.032 0.000 2.046 126 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 126 L C 2.041 178.887 176.870 -0.040 0.000 1.077 126 L CA 2.076 56.897 54.840 -0.032 0.000 0.747 126 L CB -0.500 41.541 42.059 -0.031 0.000 0.896 126 L HN 0.128 nan 8.230 nan 0.000 0.432 127 A N -0.820 121.968 122.820 -0.053 0.000 2.168 127 A HA -0.045 4.274 4.320 -0.000 0.000 0.215 127 A C 2.312 179.867 177.584 -0.048 0.000 1.152 127 A CA 0.864 52.865 52.037 -0.060 0.000 0.716 127 A CB -0.460 18.489 19.000 -0.085 0.000 0.794 127 A HN 0.519 nan 8.150 nan 0.000 0.465 128 R N -0.716 119.761 120.500 -0.037 0.000 2.052 128 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 128 R C 2.368 178.667 176.300 -0.001 0.000 1.149 128 R CA 1.196 57.291 56.100 -0.008 0.000 0.962 128 R CB -0.414 29.886 30.300 -0.000 0.000 0.856 128 R HN 0.479 nan 8.270 nan 0.000 0.433 129 R N 1.793 122.288 120.500 -0.008 0.000 2.159 129 R HA -0.197 4.143 4.340 -0.000 0.000 0.252 129 R C 1.875 178.171 176.300 -0.007 0.000 1.144 129 R CA 1.917 58.012 56.100 -0.007 0.000 0.961 129 R CB -0.971 29.322 30.300 -0.012 0.000 0.877 129 R HN 0.297 nan 8.270 nan 0.000 0.444 130 I N -0.183 120.379 120.570 -0.014 0.000 2.202 130 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 130 I C 2.593 178.707 176.117 -0.006 0.000 1.091 130 I CA 1.625 62.916 61.300 -0.015 0.000 1.368 130 I CB -0.318 37.666 38.000 -0.027 0.000 1.058 130 I HN 0.210 nan 8.210 nan 0.000 0.410 131 R N 0.821 121.322 120.500 0.001 0.000 2.127 131 R HA -0.072 4.268 4.340 -0.000 0.000 0.238 131 R C 0.805 177.113 176.300 0.014 0.000 1.134 131 R CA 1.076 57.184 56.100 0.014 0.000 0.975 131 R CB -0.304 30.017 30.300 0.035 0.000 0.865 131 R HN 0.546 nan 8.270 nan 0.000 0.447 132 G N 0.189 108.995 108.800 0.011 0.000 3.035 132 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 132 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 132 G C -0.184 174.724 174.900 0.013 0.000 1.063 132 G CA -0.210 44.896 45.100 0.009 0.000 1.109 132 G HN 0.336 nan 8.290 nan 0.000 0.563 133 E N -0.660 119.550 120.200 0.015 0.000 3.249 133 E HA 0.127 4.476 4.350 -0.000 0.000 0.184 133 E C 2.213 178.821 176.600 0.013 0.000 1.163 133 E CA -0.289 56.123 56.400 0.020 0.000 1.353 133 E CB 0.469 30.194 29.700 0.042 0.000 1.466 133 E HN 0.348 nan 8.360 nan 0.000 0.502 134 R N 0.992 121.498 120.500 0.010 0.000 2.275 134 R HA 0.272 4.612 4.340 -0.000 0.000 0.199 134 R C 0.783 177.085 176.300 0.003 0.000 0.989 134 R CA 0.392 56.496 56.100 0.006 0.000 1.016 134 R CB 0.494 30.796 30.300 0.004 0.000 0.918 134 R HN -0.003 nan 8.270 nan 0.000 0.473 135 A N 0.000 122.822 122.820 0.003 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.038 52.037 0.001 0.000 0.836 135 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486