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 3b6g_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 0.000 174.900 174.900 0.000 0.000 0.946 33 G CA 0.000 45.100 45.100 0.001 0.000 0.502 34 G N -1.483 107.316 108.800 -0.001 0.000 2.569 34 G HA2 0.532 4.492 3.960 -0.000 0.000 0.249 34 G HA3 0.532 4.492 3.960 -0.000 0.000 0.249 34 G C 0.333 175.232 174.900 -0.002 0.000 1.216 34 G CA 0.636 45.735 45.100 -0.002 0.000 0.845 34 G HN 1.423 nan 8.290 nan 0.000 0.568 35 V N -0.016 119.896 119.914 -0.003 0.000 3.392 35 V HA 0.285 4.405 4.120 -0.000 0.000 0.285 35 V C 0.684 176.775 176.094 -0.005 0.000 1.582 35 V CA 0.477 62.775 62.300 -0.003 0.000 1.034 35 V CB -0.465 31.358 31.823 -0.001 0.000 0.846 35 V HN 0.857 nan 8.190 nan 0.000 0.431 36 K N 2.218 122.614 120.400 -0.008 0.000 3.393 36 K HA -0.188 4.132 4.320 -0.000 0.000 0.272 36 K C 0.005 176.596 176.600 -0.016 0.000 1.004 36 K CA 0.830 57.111 56.287 -0.010 0.000 0.764 36 K CB -1.817 30.679 32.500 -0.008 0.000 1.373 36 K HN 0.518 nan 8.250 nan 0.000 0.458 37 K N -1.596 118.792 120.400 -0.020 0.000 5.294 37 K HA -0.188 4.132 4.320 -0.000 0.000 0.344 37 K C -1.537 175.042 176.600 -0.036 0.000 0.909 37 K CA 1.128 57.396 56.287 -0.033 0.000 1.081 37 K CB -0.810 31.666 32.500 -0.039 0.000 1.814 37 K HN 0.536 nan 8.250 nan 0.000 0.407 38 P HA 0.145 nan 4.420 nan 0.000 0.333 38 P C -0.299 176.983 177.300 -0.030 0.000 1.315 38 P CA -0.210 62.884 63.100 -0.011 0.000 0.746 38 P CB 0.515 32.218 31.700 0.006 0.000 1.575 39 H N 0.727 119.743 119.070 -0.090 0.000 2.519 39 H HA 0.343 4.899 4.556 -0.000 0.000 0.316 39 H C -0.369 174.875 175.328 -0.141 0.000 1.065 39 H CA -0.250 55.702 56.048 -0.160 0.000 1.264 39 H CB 0.468 30.090 29.762 -0.233 0.000 1.413 39 H HN 0.214 nan 8.280 nan 0.000 0.465 40 R N 5.621 126.048 120.500 -0.121 0.000 2.487 40 R HA 0.098 4.437 4.340 -0.000 0.000 0.288 40 R C -0.814 175.490 176.300 0.007 0.000 1.394 40 R CA -0.725 55.384 56.100 0.015 0.000 1.155 40 R CB 0.867 31.161 30.300 -0.010 0.000 1.156 40 R HN 0.547 nan 8.270 nan 0.000 0.553 41 Y N 2.567 122.995 120.300 0.213 0.000 2.881 41 Y HA -0.131 4.418 4.550 -0.000 0.000 0.335 41 Y C 1.130 177.068 175.900 0.063 0.000 1.263 41 Y CA 0.384 58.588 58.100 0.172 0.000 1.572 41 Y CB 0.370 38.929 38.460 0.166 0.000 1.237 41 Y HN 0.125 nan 8.280 nan 0.000 0.568 42 R N 4.989 125.598 120.500 0.181 0.000 2.583 42 R HA 0.003 4.343 4.340 -0.000 0.000 0.274 42 R C -2.330 174.031 176.300 0.103 0.000 0.998 42 R CA -1.354 54.805 56.100 0.097 0.000 1.081 42 R CB -0.406 29.933 30.300 0.066 0.000 0.940 42 R HN 0.393 nan 8.270 nan 0.000 0.413 43 P HA -0.019 nan 4.420 nan 0.000 0.268 43 P C 0.868 178.195 177.300 0.046 0.000 1.208 43 P CA 0.705 63.839 63.100 0.056 0.000 0.777 43 P CB 0.481 32.204 31.700 0.038 0.000 0.875 44 G N 1.007 109.828 108.800 0.036 0.000 2.328 44 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 44 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 44 G C 1.227 176.140 174.900 0.021 0.000 1.014 44 G CA 0.884 45.999 45.100 0.025 0.000 0.620 44 G HN 0.509 nan 8.290 nan 0.000 0.530 45 T N 0.534 115.108 114.554 0.033 0.000 2.851 45 T HA 0.077 4.426 4.350 -0.000 0.000 0.262 45 T C 2.469 177.147 174.700 -0.036 0.000 1.043 45 T CA 1.592 63.703 62.100 0.018 0.000 1.140 45 T CB -0.101 68.807 68.868 0.066 0.000 0.872 45 T HN 0.293 nan 8.240 nan 0.000 0.446 46 V N 1.717 121.611 119.914 -0.034 0.000 2.626 46 V HA -0.094 4.026 4.120 -0.000 0.000 0.252 46 V C 2.768 178.844 176.094 -0.031 0.000 1.067 46 V CA 1.456 63.712 62.300 -0.074 0.000 1.081 46 V CB -1.105 30.698 31.823 -0.035 0.000 0.686 46 V HN 0.498 nan 8.190 nan 0.000 0.468 47 A N -0.013 122.803 122.820 -0.007 0.000 1.854 47 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 47 A C 2.070 179.655 177.584 0.001 0.000 1.192 47 A CA 1.656 53.693 52.037 0.001 0.000 0.611 47 A CB -0.588 18.413 19.000 0.002 0.000 0.832 47 A HN 0.430 nan 8.150 nan 0.000 0.442 48 L N -0.625 120.597 121.223 -0.003 0.000 2.456 48 L HA 0.004 4.344 4.340 -0.000 0.000 0.224 48 L C 2.251 179.115 176.870 -0.011 0.000 1.148 48 L CA 1.500 56.339 54.840 -0.002 0.000 0.825 48 L CB -0.410 41.650 42.059 0.001 0.000 0.937 48 L HN 0.395 nan 8.230 nan 0.000 0.450 49 R N -1.131 119.352 120.500 -0.028 0.000 2.156 49 R HA -0.008 4.332 4.340 -0.000 0.000 0.207 49 R C 2.020 178.304 176.300 -0.027 0.000 1.040 49 R CA 0.729 56.799 56.100 -0.050 0.000 1.013 49 R CB 0.116 30.351 30.300 -0.109 0.000 0.931 49 R HN 0.393 nan 8.270 nan 0.000 0.465 50 E N 0.373 120.582 120.200 0.016 0.000 2.150 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 50 E C 1.802 178.515 176.600 0.188 0.000 0.985 50 E CA 1.082 57.553 56.400 0.118 0.000 0.814 50 E CB 0.026 29.841 29.700 0.192 0.000 0.752 50 E HN 0.314 nan 8.360 nan 0.000 0.466 51 I N 0.869 121.495 120.570 0.094 0.000 2.091 51 I HA -0.367 3.802 4.170 -0.000 0.000 0.239 51 I C 2.460 178.615 176.117 0.064 0.000 1.061 51 I CA 1.442 62.785 61.300 0.072 0.000 1.317 51 I CB -0.323 37.693 38.000 0.026 0.000 1.031 51 I HN 0.054 nan 8.210 nan 0.000 0.401 52 R N 0.076 120.590 120.500 0.022 0.000 2.091 52 R HA -0.201 4.138 4.340 -0.000 0.000 0.238 52 R C 2.488 178.771 176.300 -0.028 0.000 1.136 52 R CA 1.454 57.552 56.100 -0.005 0.000 0.959 52 R CB -0.431 29.856 30.300 -0.022 0.000 0.856 52 R HN 0.351 nan 8.270 nan 0.000 0.437 53 R N -0.055 120.408 120.500 -0.062 0.000 2.081 53 R HA -0.163 4.176 4.340 -0.000 0.000 0.235 53 R C 1.630 177.789 176.300 -0.235 0.000 1.131 53 R CA 1.665 57.652 56.100 -0.189 0.000 0.960 53 R CB -0.122 29.992 30.300 -0.310 0.000 0.856 53 R HN 0.282 nan 8.270 nan 0.000 0.436 54 Y N 0.170 120.441 120.300 -0.048 0.000 2.420 54 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 54 Y C 2.428 178.302 175.900 -0.045 0.000 1.119 54 Y CA 0.738 58.808 58.100 -0.051 0.000 1.229 54 Y CB 0.137 38.559 38.460 -0.064 0.000 1.026 54 Y HN 0.125 nan 8.280 nan 0.000 0.554 55 Q N 0.225 120.082 119.800 0.095 0.000 2.167 55 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 55 Q C 1.979 177.989 176.000 0.016 0.000 0.970 55 Q CA 1.331 57.160 55.803 0.045 0.000 0.855 55 Q CB -0.042 28.713 28.738 0.029 0.000 0.911 55 Q HN 0.378 nan 8.270 nan 0.000 0.438 56 K N 0.550 120.946 120.400 -0.007 0.000 2.186 56 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 56 K C 0.567 177.149 176.600 -0.030 0.000 1.052 56 K CA 0.521 56.794 56.287 -0.024 0.000 0.965 56 K CB 0.366 32.840 32.500 -0.043 0.000 0.746 56 K HN 0.111 nan 8.250 nan 0.000 0.457 57 S N -1.018 114.659 115.700 -0.039 0.000 2.693 57 S HA 0.168 4.638 4.470 -0.000 0.000 0.276 57 S C 0.676 175.279 174.600 0.004 0.000 1.192 57 S CA -0.240 57.939 58.200 -0.034 0.000 0.994 57 S CB 1.590 64.744 63.200 -0.078 0.000 1.012 57 S HN 0.274 nan 8.310 nan 0.000 0.550 58 T N -3.490 111.066 114.554 0.003 0.000 3.087 58 T HA 0.149 4.498 4.350 -0.000 0.000 0.283 58 T C 0.236 174.939 174.700 0.005 0.000 0.956 58 T CA -0.350 61.754 62.100 0.008 0.000 0.894 58 T CB -0.301 68.566 68.868 -0.002 0.000 1.160 58 T HN 0.767 nan 8.240 nan 0.000 0.532 59 E N 2.744 122.949 120.200 0.008 0.000 2.392 59 E HA 0.149 4.499 4.350 -0.000 0.000 0.264 59 E C -0.301 176.296 176.600 -0.005 0.000 1.024 59 E CA -0.429 55.969 56.400 -0.002 0.000 0.903 59 E CB 0.833 30.533 29.700 -0.000 0.000 0.963 59 E HN 0.482 nan 8.360 nan 0.000 0.432 60 L N 3.084 124.284 121.223 -0.038 0.000 2.559 60 L HA -0.080 4.259 4.340 -0.000 0.000 0.274 60 L C 1.042 177.876 176.870 -0.061 0.000 1.205 60 L CA 0.069 54.866 54.840 -0.073 0.000 0.907 60 L CB -0.015 41.968 42.059 -0.127 0.000 1.153 60 L HN 0.499 nan 8.230 nan 0.000 0.490 61 L N 5.755 126.938 121.223 -0.067 0.000 2.728 61 L HA 0.324 4.664 4.340 -0.000 0.000 0.235 61 L C 0.055 176.885 176.870 -0.066 0.000 1.197 61 L CA 0.129 54.934 54.840 -0.059 0.000 0.992 61 L CB -0.294 41.704 42.059 -0.101 0.000 1.263 61 L HN 0.519 nan 8.230 nan 0.000 0.484 62 I N 0.197 120.722 120.570 -0.075 0.000 2.465 62 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 62 I C 0.110 176.212 176.117 -0.024 0.000 1.014 62 I CA -0.847 60.434 61.300 -0.032 0.000 1.093 62 I CB 1.763 39.766 38.000 0.005 0.000 1.267 62 I HN 0.151 nan 8.210 nan 0.000 0.431 63 R N 4.823 125.334 120.500 0.017 0.000 2.494 63 R HA -0.043 4.297 4.340 -0.000 0.000 0.291 63 R C 1.085 177.413 176.300 0.047 0.000 0.953 63 R CA -0.065 56.050 56.100 0.025 0.000 1.098 63 R CB 0.424 30.744 30.300 0.034 0.000 0.911 63 R HN 0.565 nan 8.270 nan 0.000 0.407 64 K N 2.507 122.922 120.400 0.024 0.000 2.148 64 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 64 K C 1.707 178.360 176.600 0.088 0.000 1.050 64 K CA 1.035 57.343 56.287 0.036 0.000 0.942 64 K CB 0.042 32.544 32.500 0.003 0.000 0.724 64 K HN 0.501 nan 8.250 nan 0.000 0.446 65 L N 1.583 122.845 121.223 0.066 0.000 1.988 65 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 65 L C -1.338 175.574 176.870 0.071 0.000 1.071 65 L CA 1.643 56.519 54.840 0.060 0.000 0.744 65 L CB -1.108 40.975 42.059 0.040 0.000 0.893 65 L HN 0.027 nan 8.230 nan 0.000 0.433 66 P HA -0.178 nan 4.420 nan 0.000 0.218 66 P C 1.571 178.906 177.300 0.059 0.000 1.148 66 P CA 1.466 64.598 63.100 0.054 0.000 0.822 66 P CB -0.206 31.528 31.700 0.056 0.000 0.784 67 F N 0.454 120.388 119.950 -0.026 0.000 2.060 67 F HA -0.165 4.362 4.527 -0.001 0.000 0.295 67 F C 2.484 178.244 175.800 -0.066 0.000 1.120 67 F CA 1.601 59.578 58.000 -0.039 0.000 1.205 67 F CB -0.725 38.253 39.000 -0.037 0.000 0.986 67 F HN -0.169 nan 8.300 nan 0.000 0.470 68 Q N -0.121 119.778 119.800 0.166 0.000 2.443 68 Q HA -0.199 4.141 4.340 -0.000 0.000 0.213 68 Q C 2.165 178.146 176.000 -0.031 0.000 0.982 68 Q CA 1.053 56.877 55.803 0.035 0.000 0.894 68 Q CB -0.009 28.764 28.738 0.059 0.000 0.947 68 Q HN 0.395 nan 8.270 nan 0.000 0.480 69 R N -0.782 119.701 120.500 -0.028 0.000 2.066 69 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 69 R C 2.063 178.311 176.300 -0.088 0.000 1.122 69 R CA 0.616 56.695 56.100 -0.035 0.000 0.974 69 R CB -0.088 30.202 30.300 -0.016 0.000 0.871 69 R HN 0.216 nan 8.270 nan 0.000 0.435 70 L N 0.867 121.992 121.223 -0.162 0.000 2.141 70 L HA -0.092 4.248 4.340 -0.000 0.000 0.209 70 L C 1.979 178.699 176.870 -0.249 0.000 1.094 70 L CA 1.353 56.065 54.840 -0.214 0.000 0.763 70 L CB -0.177 41.705 42.059 -0.296 0.000 0.908 70 L HN -0.086 nan 8.230 nan 0.000 0.437 71 V N -0.268 119.442 119.914 -0.339 0.000 2.295 71 V HA -0.285 3.834 4.120 -0.000 0.000 0.246 71 V C 2.650 178.625 176.094 -0.199 0.000 1.049 71 V CA 1.981 64.065 62.300 -0.360 0.000 1.024 71 V CB -0.625 30.873 31.823 -0.542 0.000 0.648 71 V HN 0.442 nan 8.190 nan 0.000 0.447 72 R N -0.459 119.987 120.500 -0.090 0.000 2.115 72 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 72 R C 2.349 178.711 176.300 0.104 0.000 1.100 72 R CA 1.037 57.242 56.100 0.175 0.000 0.980 72 R CB -0.227 30.172 30.300 0.165 0.000 0.875 72 R HN 0.560 nan 8.270 nan 0.000 0.445 73 E N 1.117 121.321 120.200 0.007 0.000 2.152 73 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 73 E C 1.840 178.411 176.600 -0.049 0.000 0.983 73 E CA 0.897 57.284 56.400 -0.022 0.000 0.818 73 E CB 0.152 29.824 29.700 -0.047 0.000 0.758 73 E HN 0.298 nan 8.360 nan 0.000 0.467 74 I N 0.648 121.192 120.570 -0.045 0.000 2.235 74 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 74 I C 2.578 178.624 176.117 -0.118 0.000 1.085 74 I CA 0.896 62.145 61.300 -0.086 0.000 1.378 74 I CB -0.316 37.676 38.000 -0.012 0.000 1.076 74 I HN 0.037 nan 8.210 nan 0.000 0.415 75 A N 0.135 123.028 122.820 0.122 0.000 2.070 75 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 75 A C 2.196 179.839 177.584 0.097 0.000 1.159 75 A CA 1.732 53.934 52.037 0.275 0.000 0.656 75 A CB -0.606 18.693 19.000 0.498 0.000 0.800 75 A HN 0.443 nan 8.150 nan 0.000 0.453 76 Q N 0.718 120.528 119.800 0.017 0.000 2.135 76 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 76 Q C 1.184 177.125 176.000 -0.097 0.000 0.981 76 Q CA 2.106 57.894 55.803 -0.025 0.000 0.856 76 Q CB -0.318 28.407 28.738 -0.022 0.000 0.902 76 Q HN 0.693 nan 8.270 nan 0.000 0.425 77 D N -1.167 119.082 120.400 -0.250 0.000 2.348 77 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 77 D C 0.973 177.056 176.300 -0.361 0.000 0.970 77 D CA 0.742 54.531 54.000 -0.352 0.000 0.889 77 D CB 0.057 40.556 40.800 -0.502 0.000 0.912 77 D HN 0.382 nan 8.370 nan 0.000 0.524 78 F N 0.354 120.313 119.950 0.015 0.000 2.453 78 F HA 0.194 4.721 4.527 -0.000 0.000 0.284 78 F C 1.248 177.048 175.800 0.000 0.000 1.065 78 F CA -0.038 57.968 58.000 0.010 0.000 1.411 78 F CB 0.727 39.737 39.000 0.018 0.000 1.131 78 F HN -0.341 nan 8.300 nan 0.000 0.582 79 K N 0.844 121.334 120.400 0.151 0.000 2.553 79 K HA 0.244 4.563 4.320 -0.000 0.000 0.250 79 K C -0.941 175.670 176.600 0.020 0.000 0.953 79 K CA -0.489 55.837 56.287 0.066 0.000 0.800 79 K CB 1.689 34.219 32.500 0.050 0.000 1.243 79 K HN 0.010 nan 8.250 nan 0.000 0.435 80 T N 0.677 115.233 114.554 0.003 0.000 2.897 80 T HA 0.203 4.553 4.350 -0.000 0.000 0.294 80 T C -0.078 174.612 174.700 -0.018 0.000 1.004 80 T CA -0.252 61.842 62.100 -0.009 0.000 1.106 80 T CB 0.871 69.733 68.868 -0.010 0.000 0.949 80 T HN 0.742 nan 8.240 nan 0.000 0.520 81 D N 0.614 121.002 120.400 -0.020 0.000 3.437 81 D HA -0.135 4.505 4.640 -0.000 0.000 0.243 81 D C -0.851 175.416 176.300 -0.055 0.000 1.104 81 D CA 0.508 54.491 54.000 -0.027 0.000 1.009 81 D CB -1.195 39.593 40.800 -0.020 0.000 0.937 81 D HN 0.687 nan 8.370 nan 0.000 0.417 82 L N 1.429 122.599 121.223 -0.088 0.000 2.211 82 L HA 0.731 5.071 4.340 -0.000 0.000 0.259 82 L C 0.673 177.412 176.870 -0.219 0.000 1.031 82 L CA -1.080 53.652 54.840 -0.179 0.000 0.877 82 L CB 1.675 43.565 42.059 -0.282 0.000 1.457 82 L HN 0.099 nan 8.230 nan 0.000 0.466 83 R N -0.200 120.098 120.500 -0.335 0.000 2.725 83 R HA 0.531 4.871 4.340 -0.000 0.000 0.277 83 R C -1.893 174.149 176.300 -0.430 0.000 0.987 83 R CA -0.547 55.395 56.100 -0.263 0.000 0.901 83 R CB 2.240 32.478 30.300 -0.104 0.000 1.207 83 R HN 0.270 nan 8.270 nan 0.000 0.463 84 F N 1.677 121.647 119.950 0.032 0.000 2.445 84 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 84 F C 0.308 176.129 175.800 0.035 0.000 1.125 84 F CA -0.808 57.215 58.000 0.038 0.000 0.983 84 F CB 1.990 41.019 39.000 0.048 0.000 1.198 84 F HN 0.164 nan 8.300 nan 0.000 0.436 85 Q N 1.998 121.915 119.800 0.196 0.000 2.255 85 Q HA 0.014 4.354 4.340 -0.000 0.000 0.280 85 Q C 1.447 177.528 176.000 0.136 0.000 1.068 85 Q CA 0.349 56.228 55.803 0.128 0.000 0.911 85 Q CB 1.043 29.834 28.738 0.088 0.000 1.157 85 Q HN 0.931 nan 8.270 nan 0.000 0.380 86 S N 1.841 117.603 115.700 0.103 0.000 2.413 86 S HA -0.298 4.172 4.470 -0.000 0.000 0.237 86 S C 1.880 176.518 174.600 0.063 0.000 1.044 86 S CA 1.918 60.167 58.200 0.081 0.000 1.024 86 S CB -0.401 62.833 63.200 0.057 0.000 0.829 86 S HN 0.735 nan 8.310 nan 0.000 0.475 87 S N 3.271 119.006 115.700 0.059 0.000 2.348 87 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 87 S C 2.225 176.859 174.600 0.057 0.000 1.033 87 S CA 1.097 59.325 58.200 0.046 0.000 1.010 87 S CB -1.412 61.813 63.200 0.042 0.000 0.891 87 S HN 0.984 nan 8.310 nan 0.000 0.442 88 A N 1.857 124.730 122.820 0.089 0.000 1.903 88 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 88 A C 2.476 180.114 177.584 0.089 0.000 1.191 88 A CA 2.182 54.287 52.037 0.113 0.000 0.638 88 A CB -1.425 17.688 19.000 0.189 0.000 0.823 88 A HN 0.552 nan 8.150 nan 0.000 0.451 89 V N -0.292 119.663 119.914 0.067 0.000 2.343 89 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 89 V C 2.629 178.748 176.094 0.042 0.000 1.051 89 V CA 1.970 64.274 62.300 0.007 0.000 1.036 89 V CB -0.800 31.009 31.823 -0.023 0.000 0.654 89 V HN 0.503 nan 8.190 nan 0.000 0.451 90 M N 0.159 119.766 119.600 0.011 0.000 2.156 90 M HA 0.006 4.486 4.480 -0.000 0.000 0.264 90 M C 2.527 178.811 176.300 -0.027 0.000 1.067 90 M CA 1.936 57.213 55.300 -0.039 0.000 1.131 90 M CB -1.630 30.951 32.600 -0.032 0.000 1.368 90 M HN 0.384 nan 8.290 nan 0.000 0.416 91 A N 0.979 123.805 122.820 0.011 0.000 1.903 91 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 91 A C 2.338 179.942 177.584 0.035 0.000 1.191 91 A CA 1.735 53.785 52.037 0.023 0.000 0.638 91 A CB -1.145 17.878 19.000 0.040 0.000 0.823 91 A HN 0.487 nan 8.150 nan 0.000 0.451 92 L N -1.344 119.918 121.223 0.065 0.000 2.093 92 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 92 L C 2.887 179.841 176.870 0.140 0.000 1.085 92 L CA 1.775 56.690 54.840 0.124 0.000 0.755 92 L CB -0.500 41.657 42.059 0.163 0.000 0.904 92 L HN 0.611 nan 8.230 nan 0.000 0.435 93 Q N -0.287 119.498 119.800 -0.025 0.000 2.230 93 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 93 Q C 2.026 177.891 176.000 -0.225 0.000 0.963 93 Q CA 0.921 56.464 55.803 -0.433 0.000 0.866 93 Q CB 0.298 28.574 28.738 -0.770 0.000 0.931 93 Q HN 0.385 nan 8.270 nan 0.000 0.452 94 E N -0.010 120.130 120.200 -0.099 0.000 2.106 94 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 94 E C 1.747 178.354 176.600 0.012 0.000 0.984 94 E CA 1.022 57.395 56.400 -0.045 0.000 0.806 94 E CB -0.065 29.620 29.700 -0.024 0.000 0.750 94 E HN 0.434 nan 8.360 nan 0.000 0.458 95 A N 1.124 123.971 122.820 0.045 0.000 1.840 95 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 95 A C 2.515 180.189 177.584 0.151 0.000 1.198 95 A CA 1.672 53.760 52.037 0.084 0.000 0.608 95 A CB -0.614 18.430 19.000 0.074 0.000 0.839 95 A HN 0.190 nan 8.150 nan 0.000 0.443 96 S N 0.149 115.965 115.700 0.193 0.000 2.365 96 S HA -0.212 4.257 4.470 -0.000 0.000 0.225 96 S C 1.871 176.622 174.600 0.252 0.000 1.039 96 S CA 1.660 60.036 58.200 0.294 0.000 1.033 96 S CB -0.442 63.022 63.200 0.440 0.000 0.887 96 S HN 0.646 nan 8.310 nan 0.000 0.447 97 E N 1.184 121.462 120.200 0.130 0.000 2.031 97 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 97 E C 2.430 179.074 176.600 0.074 0.000 0.994 97 E CA 1.097 57.533 56.400 0.061 0.000 0.800 97 E CB -0.287 29.385 29.700 -0.046 0.000 0.752 97 E HN 0.525 nan 8.360 nan 0.000 0.447 98 A N 0.896 123.767 122.820 0.084 0.000 1.969 98 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 98 A C 1.977 179.654 177.584 0.154 0.000 1.169 98 A CA 1.198 53.289 52.037 0.090 0.000 0.635 98 A CB -0.635 18.407 19.000 0.071 0.000 0.810 98 A HN 0.382 nan 8.150 nan 0.000 0.445 99 Y N 0.917 121.252 120.300 0.058 0.000 2.034 99 Y HA -0.253 4.297 4.550 -0.000 0.000 0.269 99 Y C 1.901 177.856 175.900 0.092 0.000 1.125 99 Y CA 1.790 59.927 58.100 0.062 0.000 1.097 99 Y CB -1.119 37.376 38.460 0.059 0.000 0.978 99 Y HN 0.215 nan 8.280 nan 0.000 0.480 100 L N -0.455 120.600 121.223 -0.280 0.000 2.011 100 L HA -0.380 3.960 4.340 -0.000 0.000 0.225 100 L C 2.440 179.378 176.870 0.114 0.000 1.084 100 L CA 2.263 56.962 54.840 -0.234 0.000 0.791 100 L CB -1.371 40.735 42.059 0.078 0.000 0.898 100 L HN 0.224 nan 8.230 nan 0.000 0.440 101 V N -0.031 119.950 119.914 0.112 0.000 2.250 101 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 101 V C 2.769 178.938 176.094 0.124 0.000 1.060 101 V CA 2.178 64.542 62.300 0.107 0.000 1.030 101 V CB -1.360 30.483 31.823 0.033 0.000 0.643 101 V HN 0.565 nan 8.190 nan 0.000 0.445 102 A N 0.150 123.019 122.820 0.081 0.000 1.883 102 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 102 A C 2.203 179.814 177.584 0.045 0.000 1.186 102 A CA 2.265 54.346 52.037 0.073 0.000 0.624 102 A CB -0.703 18.355 19.000 0.097 0.000 0.822 102 A HN 0.536 nan 8.150 nan 0.000 0.444 103 L N -1.701 119.500 121.223 -0.037 0.000 2.187 103 L HA -0.075 4.264 4.340 -0.000 0.000 0.213 103 L C 2.008 178.760 176.870 -0.196 0.000 1.100 103 L CA 1.803 56.545 54.840 -0.163 0.000 0.765 103 L CB -0.603 41.177 42.059 -0.465 0.000 0.904 103 L HN 0.337 nan 8.230 nan 0.000 0.437 104 F N 0.127 120.013 119.950 -0.107 0.000 2.293 104 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 104 F C 2.285 178.059 175.800 -0.043 0.000 1.089 104 F CA 1.336 59.290 58.000 -0.076 0.000 1.377 104 F CB -0.171 38.779 39.000 -0.083 0.000 1.051 104 F HN 0.195 nan 8.300 nan 0.000 0.511 105 E N -0.105 120.175 120.200 0.134 0.000 2.106 105 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 105 E C 1.496 178.121 176.600 0.042 0.000 0.984 105 E CA 1.296 57.742 56.400 0.077 0.000 0.806 105 E CB -0.229 29.506 29.700 0.057 0.000 0.750 105 E HN 0.349 nan 8.360 nan 0.000 0.458 106 D N 0.620 121.031 120.400 0.019 0.000 2.117 106 D HA -0.092 4.547 4.640 -0.000 0.000 0.198 106 D C 1.981 178.275 176.300 -0.011 0.000 0.982 106 D CA 1.410 55.409 54.000 -0.001 0.000 0.828 106 D CB -0.258 40.536 40.800 -0.010 0.000 0.967 106 D HN 0.137 nan 8.370 nan 0.000 0.464 107 T N 1.095 115.628 114.554 -0.035 0.000 2.614 107 T HA -0.199 4.151 4.350 -0.000 0.000 0.263 107 T C 1.743 176.451 174.700 0.013 0.000 1.055 107 T CA 1.501 63.577 62.100 -0.040 0.000 1.162 107 T CB -0.578 68.221 68.868 -0.115 0.000 0.863 107 T HN 0.075 nan 8.240 nan 0.000 0.414 108 N N 1.073 119.799 118.700 0.044 0.000 2.091 108 N HA -0.120 4.620 4.740 -0.000 0.000 0.193 108 N C 1.715 177.252 175.510 0.046 0.000 1.021 108 N CA 1.300 54.383 53.050 0.054 0.000 0.862 108 N CB -0.654 37.873 38.487 0.067 0.000 1.018 108 N HN 0.300 nan 8.380 nan 0.000 0.429 109 L N -0.414 120.832 121.223 0.038 0.000 2.017 109 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 109 L C 2.540 179.442 176.870 0.054 0.000 1.073 109 L CA 1.296 56.157 54.840 0.035 0.000 0.745 109 L CB -0.470 41.599 42.059 0.016 0.000 0.894 109 L HN 0.351 nan 8.230 nan 0.000 0.432 110 C N -1.099 118.228 119.300 0.045 0.000 2.413 110 C HA -0.220 4.240 4.460 -0.000 0.000 0.276 110 C C 3.047 178.100 174.990 0.104 0.000 1.236 110 C CA 0.648 59.710 59.018 0.074 0.000 1.735 110 C CB -1.302 26.462 27.740 0.038 0.000 2.031 110 C HN 0.671 nan 8.230 nan 0.000 0.474 111 A N 0.761 123.618 122.820 0.062 0.000 1.851 111 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 111 A C 1.955 179.571 177.584 0.053 0.000 1.195 111 A CA 1.977 54.042 52.037 0.047 0.000 0.622 111 A CB -0.780 18.242 19.000 0.036 0.000 0.831 111 A HN 0.596 nan 8.150 nan 0.000 0.444 112 I N -0.857 119.750 120.570 0.062 0.000 2.502 112 I HA -0.299 3.871 4.170 -0.000 0.000 0.258 112 I C 2.372 178.541 176.117 0.087 0.000 1.172 112 I CA 1.748 63.085 61.300 0.060 0.000 1.430 112 I CB -0.468 37.567 38.000 0.058 0.000 1.086 112 I HN 0.569 nan 8.210 nan 0.000 0.440 113 H N 1.262 120.335 119.070 0.005 0.000 2.462 113 H HA 0.057 4.613 4.556 -0.000 0.000 0.292 113 H C 1.993 177.322 175.328 0.003 0.000 1.049 113 H CA 1.187 57.238 56.048 0.004 0.000 1.334 113 H CB 0.138 29.902 29.762 0.003 0.000 1.404 113 H HN 0.270 nan 8.280 nan 0.000 0.544 114 A N 0.191 122.940 122.820 -0.118 0.000 2.259 114 A HA 0.151 4.470 4.320 -0.000 0.000 0.208 114 A C 0.704 178.236 177.584 -0.088 0.000 1.201 114 A CA 0.408 52.355 52.037 -0.151 0.000 0.824 114 A CB -0.322 18.633 19.000 -0.075 0.000 0.838 114 A HN 0.511 nan 8.150 nan 0.000 0.485 115 K N -1.236 119.132 120.400 -0.053 0.000 3.251 115 K HA -0.150 4.170 4.320 -0.000 0.000 0.282 115 K C -0.238 176.357 176.600 -0.009 0.000 1.201 115 K CA 0.842 57.115 56.287 -0.023 0.000 0.827 115 K CB -1.233 31.248 32.500 -0.032 0.000 1.286 115 K HN 0.663 nan 8.250 nan 0.000 0.503 116 R N -0.485 120.015 120.500 -0.000 0.000 2.919 116 R HA 0.539 4.879 4.340 -0.000 0.000 0.260 116 R C 0.893 177.203 176.300 0.017 0.000 1.067 116 R CA -0.284 55.819 56.100 0.006 0.000 1.003 116 R CB 1.508 31.809 30.300 0.003 0.000 1.192 116 R HN 0.046 nan 8.270 nan 0.000 0.488 117 V N -3.435 116.489 119.914 0.017 0.000 3.337 117 V HA 0.267 4.386 4.120 -0.000 0.000 0.307 117 V C -0.252 175.856 176.094 0.024 0.000 1.505 117 V CA -0.249 62.065 62.300 0.022 0.000 1.072 117 V CB 1.043 32.878 31.823 0.019 0.000 0.929 117 V HN 0.602 nan 8.190 nan 0.000 0.455 118 T N 4.206 118.773 114.554 0.022 0.000 2.770 118 T HA 0.683 5.033 4.350 -0.000 0.000 0.283 118 T C -0.087 174.630 174.700 0.029 0.000 0.988 118 T CA -0.127 61.988 62.100 0.025 0.000 0.957 118 T CB 1.715 70.594 68.868 0.018 0.000 0.930 118 T HN 0.520 nan 8.240 nan 0.000 0.443 119 I N 1.509 122.104 120.570 0.042 0.000 2.421 119 I HA 0.446 4.615 4.170 -0.000 0.000 0.291 119 I C -0.006 176.130 176.117 0.032 0.000 1.089 119 I CA -0.301 61.025 61.300 0.043 0.000 1.354 119 I CB 0.055 38.101 38.000 0.077 0.000 1.413 119 I HN 0.443 nan 8.210 nan 0.000 0.513 120 M N 7.111 126.720 119.600 0.016 0.000 2.444 120 M HA 0.379 4.859 4.480 -0.000 0.000 0.319 120 M C -1.505 174.792 176.300 -0.005 0.000 1.183 120 M CA -1.613 53.692 55.300 0.008 0.000 1.032 120 M CB 1.531 34.134 32.600 0.005 0.000 1.569 120 M HN 0.313 nan 8.290 nan 0.000 0.468 121 P HA -0.183 nan 4.420 nan 0.000 0.221 121 P C 0.671 177.959 177.300 -0.021 0.000 1.145 121 P CA 1.268 64.355 63.100 -0.022 0.000 0.795 121 P CB -0.147 31.545 31.700 -0.013 0.000 0.775 122 K N -0.557 119.836 120.400 -0.011 0.000 2.209 122 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 122 K C 1.272 177.867 176.600 -0.009 0.000 1.048 122 K CA 1.558 57.840 56.287 -0.008 0.000 0.940 122 K CB -0.633 31.865 32.500 -0.004 0.000 0.729 122 K HN 0.057 nan 8.250 nan 0.000 0.451 123 D N 1.534 121.927 120.400 -0.012 0.000 2.085 123 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 123 D C 2.134 178.412 176.300 -0.035 0.000 0.981 123 D CA 1.219 55.211 54.000 -0.013 0.000 0.834 123 D CB -0.277 40.518 40.800 -0.008 0.000 0.992 123 D HN 0.206 nan 8.370 nan 0.000 0.457 124 I N 1.214 121.743 120.570 -0.068 0.000 2.143 124 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 124 I C 2.491 178.571 176.117 -0.062 0.000 1.068 124 I CA 1.421 62.658 61.300 -0.105 0.000 1.326 124 I CB -0.197 37.711 38.000 -0.153 0.000 1.028 124 I HN 0.057 nan 8.210 nan 0.000 0.412 125 Q N -0.320 119.457 119.800 -0.039 0.000 2.226 125 Q HA -0.239 4.100 4.340 -0.000 0.000 0.204 125 Q C 2.133 178.127 176.000 -0.011 0.000 0.975 125 Q CA 1.311 57.102 55.803 -0.021 0.000 0.866 125 Q CB -0.092 28.638 28.738 -0.014 0.000 0.915 125 Q HN 0.465 nan 8.270 nan 0.000 0.440 126 L N -0.176 121.041 121.223 -0.009 0.000 2.127 126 L HA 0.056 4.395 4.340 -0.000 0.000 0.203 126 L C 2.098 178.966 176.870 -0.003 0.000 1.080 126 L CA 1.666 56.506 54.840 0.001 0.000 0.768 126 L CB -0.580 41.487 42.059 0.013 0.000 0.924 126 L HN 0.044 nan 8.230 nan 0.000 0.444 127 A N 0.080 122.892 122.820 -0.014 0.000 1.877 127 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 127 A C 2.406 179.989 177.584 -0.002 0.000 1.186 127 A CA 1.861 53.889 52.037 -0.016 0.000 0.620 127 A CB -0.568 18.408 19.000 -0.040 0.000 0.822 127 A HN 0.513 nan 8.150 nan 0.000 0.443 128 R N -0.900 119.598 120.500 -0.003 0.000 2.073 128 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 128 R C 2.469 178.777 176.300 0.013 0.000 1.134 128 R CA 1.639 57.750 56.100 0.018 0.000 0.952 128 R CB -0.388 29.922 30.300 0.017 0.000 0.850 128 R HN 0.571 nan 8.270 nan 0.000 0.433 129 R N 1.754 122.258 120.500 0.006 0.000 2.097 129 R HA -0.124 4.215 4.340 -0.000 0.000 0.236 129 R C 1.991 178.294 176.300 0.004 0.000 1.135 129 R CA 1.800 57.903 56.100 0.005 0.000 0.934 129 R CB -0.973 29.329 30.300 0.003 0.000 0.846 129 R HN 0.215 nan 8.270 nan 0.000 0.431 130 I N 0.407 120.979 120.570 0.003 0.000 2.151 130 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 130 I C 2.627 178.746 176.117 0.003 0.000 1.080 130 I CA 1.916 63.217 61.300 0.001 0.000 1.339 130 I CB -0.322 37.677 38.000 -0.002 0.000 1.039 130 I HN 0.263 nan 8.210 nan 0.000 0.409 131 R N 0.582 121.087 120.500 0.008 0.000 2.152 131 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 131 R C 0.936 177.239 176.300 0.005 0.000 1.117 131 R CA 0.927 57.033 56.100 0.011 0.000 0.981 131 R CB -0.229 30.087 30.300 0.027 0.000 0.870 131 R HN 0.561 nan 8.270 nan 0.000 0.451 132 G N 0.451 109.253 108.800 0.004 0.000 2.683 132 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 132 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 132 G C -0.096 174.802 174.900 -0.003 0.000 1.135 132 G CA -0.011 45.089 45.100 -0.001 0.000 0.975 132 G HN 0.390 nan 8.290 nan 0.000 0.511 133 E N -0.797 119.404 120.200 0.002 0.000 2.419 133 E HA 0.127 4.476 4.350 -0.000 0.000 0.197 133 E C 2.381 178.983 176.600 0.004 0.000 0.920 133 E CA -0.265 56.136 56.400 0.002 0.000 1.085 133 E CB 0.269 29.979 29.700 0.015 0.000 1.084 133 E HN 0.362 nan 8.360 nan 0.000 0.490 134 R N 1.260 121.765 120.500 0.007 0.000 2.237 134 R HA 0.135 4.475 4.340 -0.000 0.000 0.219 134 R C 0.975 177.277 176.300 0.003 0.000 1.080 134 R CA 0.540 56.644 56.100 0.005 0.000 0.995 134 R CB -0.045 30.258 30.300 0.005 0.000 0.875 134 R HN 0.012 nan 8.270 nan 0.000 0.462 135 A N 0.000 122.821 122.820 0.002 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 135 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486