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 2gx9_1_A DATA FIRST_RESID 80 DATA SEQUENCE TXASVPASRY LTDXTLEEXS RDWSXLIPKQ KVAGPLCIRX DQAIXDKNII DATA SEQUENCE LKANFSVIFD RLETLILLRA FTEEGAIVGE ISPLPSLPGH TAEDVKNAVG DATA SEQUENCE VLIGGLEWND NTVRVSETLQ RFAWRS 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 80 T HA 0.000 nan 4.350 nan 0.000 0.228 80 T C 0.000 174.721 174.700 0.034 0.000 1.109 80 T CA 0.000 62.117 62.100 0.028 0.000 1.349 80 T CB 0.000 68.881 68.868 0.022 0.000 0.612 83 S N 1.120 116.847 115.700 0.046 0.000 2.670 83 S HA 0.238 4.708 4.470 0.000 0.000 0.308 83 S C 0.310 174.940 174.600 0.050 0.000 1.232 83 S CA 0.654 58.881 58.200 0.044 0.000 1.126 83 S CB 0.695 63.925 63.200 0.050 0.000 0.897 83 S HN 1.101 nan 8.310 nan 0.000 0.508 84 V N 7.619 127.549 119.914 0.026 0.000 2.479 84 V HA 0.283 4.403 4.120 0.000 0.000 0.281 84 V C -1.668 174.409 176.094 -0.028 0.000 1.031 84 V CA -1.660 60.645 62.300 0.009 0.000 1.038 84 V CB 0.332 32.158 31.823 0.004 0.000 0.981 84 V HN 0.689 nan 8.190 nan 0.000 0.478 85 P HA 0.429 nan 4.420 nan 0.000 0.276 85 P C -0.634 176.557 177.300 -0.183 0.000 1.244 85 P CA -0.481 62.507 63.100 -0.187 0.000 0.801 85 P CB 1.246 32.657 31.700 -0.482 0.000 1.006 86 A N 1.857 124.576 122.820 -0.169 0.000 2.454 86 A HA 0.303 4.623 4.320 0.000 0.000 0.260 86 A C 0.536 177.997 177.584 -0.205 0.000 1.106 86 A CA -0.038 51.916 52.037 -0.139 0.000 0.780 86 A CB -0.519 18.423 19.000 -0.096 0.000 1.044 86 A HN 0.489 nan 8.150 nan 0.000 0.498 87 S N 2.179 117.753 115.700 -0.209 0.000 2.523 87 S HA 0.358 4.828 4.470 0.000 0.000 0.275 87 S C 0.606 174.921 174.600 -0.476 0.000 1.281 87 S CA -0.344 57.641 58.200 -0.359 0.000 1.050 87 S CB 0.519 63.483 63.200 -0.394 0.000 0.937 87 S HN 0.739 nan 8.310 nan 0.000 0.492 88 R N 1.124 121.329 120.500 -0.491 0.000 2.705 88 R HA 0.601 4.941 4.340 0.000 0.000 0.246 88 R C -1.306 174.549 176.300 -0.741 0.000 1.142 88 R CA -0.679 55.155 56.100 -0.442 0.000 1.114 88 R CB 0.748 30.946 30.300 -0.170 0.000 1.256 88 R HN 0.572 nan 8.270 nan 0.000 0.536 89 Y N 0.076 120.388 120.300 0.018 0.000 2.457 89 Y HA 0.402 4.952 4.550 0.000 0.000 0.343 89 Y C -0.937 174.988 175.900 0.042 0.000 0.994 89 Y CA -0.992 57.128 58.100 0.034 0.000 1.031 89 Y CB 1.775 40.245 38.460 0.017 0.000 1.246 89 Y HN 0.251 nan 8.280 nan 0.000 0.449 90 L N 2.690 124.034 121.223 0.201 0.000 2.333 90 L HA 0.834 5.174 4.340 0.000 0.000 0.280 90 L C -0.596 176.373 176.870 0.165 0.000 1.004 90 L CA 0.024 54.953 54.840 0.149 0.000 0.820 90 L CB 1.865 43.994 42.059 0.116 0.000 1.247 90 L HN 0.704 nan 8.230 nan 0.000 0.416 91 T N 2.879 117.500 114.554 0.111 0.000 2.909 91 T HA 0.488 4.838 4.350 0.000 0.000 0.299 91 T C -0.845 173.882 174.700 0.045 0.000 1.073 91 T CA -0.652 61.494 62.100 0.077 0.000 0.999 91 T CB 0.927 69.820 68.868 0.043 0.000 1.098 91 T HN 0.679 nan 8.240 nan 0.000 0.477 95 L N 0.813 122.025 121.223 -0.018 0.000 2.081 95 L HA 0.010 4.350 4.340 0.000 0.000 0.212 95 L C 2.448 179.318 176.870 0.001 0.000 1.080 95 L CA 2.367 57.200 54.840 -0.011 0.000 0.754 95 L CB -0.658 41.395 42.059 -0.010 0.000 0.893 95 L HN 0.870 nan 8.230 nan 0.000 0.433 96 E N 0.235 120.436 120.200 0.002 0.000 2.107 96 E HA -0.130 4.220 4.350 0.000 0.000 0.191 96 E C 0.817 177.445 176.600 0.047 0.000 0.982 96 E CA 0.468 56.879 56.400 0.018 0.000 0.809 96 E CB -0.048 29.659 29.700 0.011 0.000 0.756 96 E HN 0.695 nan 8.360 nan 0.000 0.459 100 R N 2.291 122.831 120.500 0.066 0.000 2.538 100 R HA 0.133 4.474 4.340 0.000 0.000 0.282 100 R C -1.057 175.316 176.300 0.122 0.000 1.009 100 R CA 0.388 56.537 56.100 0.083 0.000 1.063 100 R CB 0.078 30.433 30.300 0.093 0.000 0.945 100 R HN 0.313 nan 8.270 nan 0.000 0.414 101 D N 4.174 124.645 120.400 0.117 0.000 2.362 101 D HA 0.147 4.788 4.640 0.000 0.000 0.242 101 D C -0.100 176.348 176.300 0.247 0.000 1.132 101 D CA 0.427 54.516 54.000 0.149 0.000 0.907 101 D CB 0.589 41.425 40.800 0.059 0.000 1.195 101 D HN 0.492 nan 8.370 nan 0.000 0.429 102 W N -0.530 120.743 121.300 -0.046 0.000 3.075 102 W HA 0.540 5.200 4.660 -0.000 0.000 0.334 102 W C -1.146 175.344 176.519 -0.049 0.000 1.243 102 W CA -1.004 56.310 57.345 -0.053 0.000 1.170 102 W CB 0.218 29.628 29.460 -0.083 0.000 1.452 102 W HN 0.394 nan 8.180 nan 0.000 0.572 106 I N 1.941 122.501 120.570 -0.016 0.000 2.563 106 I HA 0.326 4.496 4.170 0.000 0.000 0.276 106 I C -2.502 173.597 176.117 -0.030 0.000 1.074 106 I CA -1.451 59.835 61.300 -0.023 0.000 1.124 106 I CB 1.526 39.518 38.000 -0.013 0.000 1.225 106 I HN -0.195 nan 8.210 nan 0.000 0.482 107 P HA 0.256 nan 4.420 nan 0.000 0.275 107 P C -0.834 176.437 177.300 -0.047 0.000 1.228 107 P CA -0.480 62.581 63.100 -0.065 0.000 0.786 107 P CB 0.811 32.454 31.700 -0.095 0.000 0.927 108 K N 1.931 122.312 120.400 -0.033 0.000 2.588 108 K HA 0.266 4.586 4.320 0.000 0.000 0.250 108 K C -1.289 175.301 176.600 -0.017 0.000 0.972 108 K CA -0.531 55.737 56.287 -0.032 0.000 0.821 108 K CB 1.223 33.704 32.500 -0.031 0.000 1.249 108 K HN 0.444 nan 8.250 nan 0.000 0.442 109 Q N 2.925 122.709 119.800 -0.026 0.000 2.451 109 Q HA 0.484 4.824 4.340 0.000 0.000 0.281 109 Q C -1.430 174.558 176.000 -0.020 0.000 1.099 109 Q CA -1.187 54.606 55.803 -0.017 0.000 0.806 109 Q CB 3.281 32.005 28.738 -0.025 0.000 1.419 109 Q HN 0.399 nan 8.270 nan 0.000 0.427 110 K N 0.801 121.193 120.400 -0.013 0.000 2.550 110 K HA 0.363 4.683 4.320 0.000 0.000 0.252 110 K C -1.560 175.034 176.600 -0.010 0.000 0.943 110 K CA -0.514 55.764 56.287 -0.014 0.000 0.806 110 K CB 2.318 34.810 32.500 -0.014 0.000 1.289 110 K HN 0.455 nan 8.250 nan 0.000 0.435 111 V N 3.021 122.930 119.914 -0.009 0.000 2.405 111 V HA 0.344 4.464 4.120 0.000 0.000 0.264 111 V C 0.108 176.201 176.094 -0.002 0.000 1.048 111 V CA -0.336 61.961 62.300 -0.005 0.000 0.966 111 V CB 0.790 32.611 31.823 -0.003 0.000 1.015 111 V HN 0.789 nan 8.190 nan 0.000 0.477 112 A N 4.971 127.789 122.820 -0.003 0.000 2.801 112 A HA 0.710 5.030 4.320 0.000 0.000 0.344 112 A C 1.051 178.639 177.584 0.007 0.000 1.322 112 A CA 0.252 52.289 52.037 0.000 0.000 0.913 112 A CB -0.232 18.765 19.000 -0.005 0.000 1.140 112 A HN 1.561 nan 8.150 nan 0.000 0.487 113 G N 2.976 111.785 108.800 0.015 0.000 2.596 113 G HA2 -0.294 3.666 3.960 0.000 0.000 0.304 113 G HA3 -0.294 3.666 3.960 0.000 0.000 0.304 113 G C -0.939 173.979 174.900 0.031 0.000 1.189 113 G CA 0.367 45.483 45.100 0.027 0.000 0.986 113 G HN 0.649 nan 8.290 nan 0.000 0.548 114 P HA 0.298 nan 4.420 nan 0.000 0.245 114 P C 0.355 177.679 177.300 0.040 0.000 1.212 114 P CA 0.650 63.791 63.100 0.067 0.000 0.774 114 P CB -0.043 31.736 31.700 0.132 0.000 0.999 115 L N -0.624 120.597 121.223 -0.003 0.000 2.354 115 L HA 0.468 4.808 4.340 0.000 0.000 0.269 115 L C -0.042 176.813 176.870 -0.025 0.000 1.005 115 L CA -1.155 53.660 54.840 -0.042 0.000 0.819 115 L CB 2.351 44.347 42.059 -0.105 0.000 1.311 115 L HN -0.181 nan 8.230 nan 0.000 0.423 116 C N 4.326 123.611 119.300 -0.025 0.000 2.295 116 C HA 0.647 5.107 4.460 0.000 0.000 0.331 116 C C -0.016 174.966 174.990 -0.013 0.000 1.280 116 C CA -0.510 58.501 59.018 -0.013 0.000 1.746 116 C CB -0.680 27.058 27.740 -0.004 0.000 2.328 116 C HN 0.626 nan 8.230 nan 0.000 0.521 117 I N 6.762 127.328 120.570 -0.006 0.000 2.378 117 I HA 0.569 4.739 4.170 0.000 0.000 0.291 117 I C 0.393 176.527 176.117 0.028 0.000 0.992 117 I CA -0.278 61.023 61.300 0.002 0.000 1.154 117 I CB 1.050 39.045 38.000 -0.007 0.000 1.315 117 I HN 0.685 nan 8.210 nan 0.000 0.448 121 Q N 2.572 122.393 119.800 0.036 0.000 2.437 121 Q HA 0.114 4.454 4.340 0.000 0.000 0.210 121 Q C 1.427 177.450 176.000 0.039 0.000 0.972 121 Q CA 1.853 57.670 55.803 0.022 0.000 0.903 121 Q CB 0.161 28.888 28.738 -0.018 0.000 0.967 121 Q HN 0.475 nan 8.270 nan 0.000 0.486 122 A N -0.353 122.490 122.820 0.040 0.000 2.119 122 A HA 0.095 4.415 4.320 0.000 0.000 0.216 122 A C 0.633 178.246 177.584 0.048 0.000 1.152 122 A CA 0.131 52.192 52.037 0.040 0.000 0.708 122 A CB -0.092 18.927 19.000 0.032 0.000 0.805 122 A HN 0.315 nan 8.150 nan 0.000 0.460 126 K N 0.914 121.327 120.400 0.021 0.000 2.156 126 K HA 0.440 4.760 4.320 0.000 0.000 0.250 126 K C 0.244 176.855 176.600 0.019 0.000 0.955 126 K CA -0.664 55.636 56.287 0.020 0.000 0.855 126 K CB 1.469 33.982 32.500 0.023 0.000 1.101 126 K HN -0.122 nan 8.250 nan 0.000 0.434 127 N N 1.924 120.635 118.700 0.019 0.000 2.444 127 N HA 0.329 5.069 4.740 0.000 0.000 0.271 127 N C -0.285 175.241 175.510 0.026 0.000 1.069 127 N CA -0.138 52.924 53.050 0.019 0.000 0.965 127 N CB 0.837 39.334 38.487 0.016 0.000 1.092 127 N HN 0.379 nan 8.380 nan 0.000 0.476 128 I N 2.063 122.649 120.570 0.026 0.000 2.509 128 I HA 0.440 4.610 4.170 0.000 0.000 0.293 128 I C -0.225 175.917 176.117 0.041 0.000 1.020 128 I CA -0.900 60.419 61.300 0.032 0.000 1.088 128 I CB 2.296 40.304 38.000 0.013 0.000 1.267 128 I HN 0.302 nan 8.210 nan 0.000 0.430 129 I N 6.490 127.102 120.570 0.071 0.000 2.474 129 I HA 0.434 4.604 4.170 0.000 0.000 0.294 129 I C -1.058 175.126 176.117 0.111 0.000 1.005 129 I CA -0.533 60.811 61.300 0.073 0.000 1.113 129 I CB 1.287 39.317 38.000 0.051 0.000 1.289 129 I HN 0.425 nan 8.210 nan 0.000 0.436 130 L N 7.700 128.964 121.223 0.069 0.000 2.276 130 L HA 0.487 4.828 4.340 0.000 0.000 0.286 130 L C -0.331 176.588 176.870 0.080 0.000 1.061 130 L CA -0.515 54.361 54.840 0.060 0.000 0.807 130 L CB 0.695 42.765 42.059 0.018 0.000 1.177 130 L HN 0.559 nan 8.230 nan 0.000 0.429 131 K N 2.472 122.943 120.400 0.118 0.000 2.375 131 K HA 0.859 5.179 4.320 0.000 0.000 0.249 131 K C -1.010 175.613 176.600 0.039 0.000 0.942 131 K CA -0.621 55.722 56.287 0.093 0.000 0.806 131 K CB 2.738 35.305 32.500 0.112 0.000 1.227 131 K HN 0.686 nan 8.250 nan 0.000 0.430 132 A N 1.750 124.572 122.820 0.003 0.000 2.515 132 A HA 0.510 4.831 4.320 0.000 0.000 0.296 132 A C -1.504 176.016 177.584 -0.107 0.000 1.094 132 A CA -0.814 51.145 52.037 -0.131 0.000 0.718 132 A CB 1.448 20.306 19.000 -0.237 0.000 1.307 132 A HN 0.844 nan 8.150 nan 0.000 0.408 133 N N 0.706 119.259 118.700 -0.244 0.000 2.399 133 N HA 0.633 5.373 4.740 0.000 0.000 0.284 133 N C -1.977 173.379 175.510 -0.256 0.000 1.025 133 N CA -0.175 52.803 53.050 -0.120 0.000 0.885 133 N CB 0.881 39.318 38.487 -0.083 0.000 1.339 133 N HN 0.420 nan 8.380 nan 0.000 0.487 134 F N 1.196 121.155 119.950 0.016 0.000 2.508 134 F HA 0.309 4.836 4.527 0.000 0.000 0.325 134 F C 0.862 176.718 175.800 0.093 0.000 1.090 134 F CA -0.671 57.327 58.000 -0.004 0.000 0.945 134 F CB 1.879 40.816 39.000 -0.106 0.000 1.156 134 F HN 0.360 nan 8.300 nan 0.000 0.463 135 S N 1.550 117.411 115.700 0.268 0.000 2.592 135 S HA 0.664 5.135 4.470 0.000 0.000 0.271 135 S C -0.780 173.826 174.600 0.009 0.000 1.326 135 S CA -0.678 57.538 58.200 0.027 0.000 1.024 135 S CB 1.310 64.492 63.200 -0.029 0.000 0.921 135 S HN 0.386 nan 8.310 nan 0.000 0.527 136 V N 3.228 123.061 119.914 -0.135 0.000 2.444 136 V HA 0.540 4.660 4.120 0.000 0.000 0.294 136 V C -0.483 175.527 176.094 -0.141 0.000 1.022 136 V CA -0.573 61.682 62.300 -0.074 0.000 0.850 136 V CB 1.040 32.828 31.823 -0.059 0.000 0.992 136 V HN 0.915 nan 8.190 nan 0.000 0.426 137 I N 4.491 125.009 120.570 -0.087 0.000 2.533 137 I HA 0.476 4.646 4.170 0.000 0.000 0.290 137 I C -0.334 175.751 176.117 -0.053 0.000 1.056 137 I CA -0.653 60.531 61.300 -0.195 0.000 1.057 137 I CB 1.736 39.633 38.000 -0.171 0.000 1.240 137 I HN 0.638 nan 8.210 nan 0.000 0.423 138 F N 4.787 124.732 119.950 -0.008 0.000 3.067 138 F HA -0.290 4.238 4.527 0.001 0.000 0.279 138 F C 0.684 176.488 175.800 0.007 0.000 0.945 138 F CA 0.654 58.654 58.000 0.000 0.000 0.948 138 F CB -1.327 37.675 39.000 0.004 0.000 0.898 138 F HN 0.717 nan 8.300 nan 0.000 0.746 139 D N -0.786 119.680 120.400 0.110 0.000 2.983 139 D HA -0.249 4.391 4.640 0.000 0.000 0.225 139 D C 0.588 176.943 176.300 0.091 0.000 1.174 139 D CA 1.463 55.512 54.000 0.082 0.000 0.831 139 D CB -0.416 40.434 40.800 0.082 0.000 1.104 139 D HN 0.688 nan 8.370 nan 0.000 0.421 140 R N 0.201 120.764 120.500 0.105 0.000 2.686 140 R HA 0.535 4.875 4.340 0.000 0.000 0.286 140 R C -0.113 176.250 176.300 0.105 0.000 0.969 140 R CA -0.729 55.441 56.100 0.117 0.000 0.898 140 R CB 1.175 31.562 30.300 0.146 0.000 1.183 140 R HN -0.051 nan 8.270 nan 0.000 0.456 141 L N 3.750 125.038 121.223 0.108 0.000 2.477 141 L HA 0.060 4.400 4.340 0.000 0.000 0.272 141 L C 0.914 177.921 176.870 0.227 0.000 1.157 141 L CA 0.276 55.182 54.840 0.110 0.000 0.889 141 L CB 1.032 43.077 42.059 -0.024 0.000 1.158 141 L HN 0.816 nan 8.230 nan 0.000 0.473 142 E N 2.096 122.431 120.200 0.225 0.000 2.176 142 E HA 0.063 4.413 4.350 0.000 0.000 0.194 142 E C 0.231 176.996 176.600 0.275 0.000 0.947 142 E CA 0.576 57.103 56.400 0.213 0.000 0.960 142 E CB 0.643 30.408 29.700 0.108 0.000 1.002 142 E HN 0.669 nan 8.360 nan 0.000 0.479 143 T N -0.945 113.762 114.554 0.255 0.000 2.903 143 T HA 0.492 4.842 4.350 0.000 0.000 0.299 143 T C -0.801 174.091 174.700 0.320 0.000 1.093 143 T CA -0.921 61.334 62.100 0.257 0.000 1.002 143 T CB 1.148 69.977 68.868 -0.065 0.000 1.127 143 T HN 0.180 nan 8.240 nan 0.000 0.488 144 L N 3.386 124.799 121.223 0.317 0.000 2.410 144 L HA 0.337 4.677 4.340 0.000 0.000 0.273 144 L C 0.624 177.428 176.870 -0.110 0.000 1.144 144 L CA -0.338 54.306 54.840 -0.326 0.000 0.863 144 L CB -0.254 41.519 42.059 -0.477 0.000 1.140 144 L HN 0.736 nan 8.230 nan 0.000 0.463 145 I N 4.771 125.220 120.570 -0.202 0.000 2.628 145 I HA 0.183 4.353 4.170 0.000 0.000 0.255 145 I C 0.077 176.108 176.117 -0.143 0.000 1.119 145 I CA 0.544 61.794 61.300 -0.084 0.000 1.448 145 I CB -0.360 37.617 38.000 -0.037 0.000 1.133 145 I HN 0.530 nan 8.210 nan 0.000 0.438 146 L N 0.296 121.381 121.223 -0.230 0.000 2.611 146 L HA 0.509 4.849 4.340 0.000 0.000 0.260 146 L C -1.576 175.149 176.870 -0.242 0.000 0.924 146 L CA -0.289 54.437 54.840 -0.190 0.000 0.901 146 L CB 2.130 44.113 42.059 -0.126 0.000 1.369 146 L HN -0.014 nan 8.230 nan 0.000 0.415 147 L N 4.545 125.638 121.223 -0.215 0.000 2.365 147 L HA 0.772 5.112 4.340 0.000 0.000 0.273 147 L C -1.018 175.740 176.870 -0.187 0.000 1.000 147 L CA -0.369 54.355 54.840 -0.193 0.000 0.819 147 L CB 1.472 43.411 42.059 -0.199 0.000 1.284 147 L HN 0.763 nan 8.230 nan 0.000 0.418 148 R N 3.321 123.718 120.500 -0.173 0.000 2.744 148 R HA 0.758 5.098 4.340 0.000 0.000 0.279 148 R C -1.285 174.797 176.300 -0.363 0.000 0.977 148 R CA -0.866 54.998 56.100 -0.394 0.000 0.906 148 R CB 2.138 32.072 30.300 -0.609 0.000 1.197 148 R HN 0.702 nan 8.270 nan 0.000 0.463 149 A N 2.816 125.315 122.820 -0.536 0.000 2.276 149 A HA 0.688 5.008 4.320 0.000 0.000 0.316 149 A C -1.122 176.154 177.584 -0.514 0.000 1.229 149 A CA -0.334 51.502 52.037 -0.336 0.000 0.851 149 A CB 0.222 19.074 19.000 -0.246 0.000 1.165 149 A HN 0.516 nan 8.150 nan 0.000 0.513 150 F N 1.242 121.109 119.950 -0.138 0.000 2.482 150 F HA 0.471 4.998 4.527 -0.000 0.000 0.331 150 F C 1.219 176.975 175.800 -0.073 0.000 1.115 150 F CA -0.303 57.629 58.000 -0.114 0.000 0.955 150 F CB 2.204 41.146 39.000 -0.096 0.000 1.136 150 F HN 0.674 nan 8.300 nan 0.000 0.452 151 T N -1.623 112.993 114.554 0.103 0.000 2.766 151 T HA 0.143 4.493 4.350 0.000 0.000 0.295 151 T C 1.050 175.799 174.700 0.081 0.000 1.024 151 T CA -0.480 61.661 62.100 0.069 0.000 1.018 151 T CB 0.806 69.699 68.868 0.042 0.000 1.002 151 T HN 0.745 nan 8.240 nan 0.000 0.532 152 E N 0.429 120.657 120.200 0.047 0.000 2.171 152 E HA -0.175 4.175 4.350 0.000 0.000 0.197 152 E C 1.806 178.424 176.600 0.030 0.000 0.997 152 E CA 1.501 57.920 56.400 0.031 0.000 0.810 152 E CB -0.063 29.649 29.700 0.020 0.000 0.738 152 E HN 0.737 nan 8.360 nan 0.000 0.467 153 E N -1.090 119.133 120.200 0.038 0.000 2.482 153 E HA 0.036 4.386 4.350 0.000 0.000 0.196 153 E C 1.041 177.672 176.600 0.052 0.000 1.047 153 E CA 0.620 57.041 56.400 0.035 0.000 0.869 153 E CB 0.479 30.198 29.700 0.032 0.000 0.836 153 E HN 0.364 nan 8.360 nan 0.000 0.520 154 G N -0.286 108.565 108.800 0.085 0.000 2.176 154 G HA2 -0.245 3.716 3.960 0.000 0.000 0.232 154 G HA3 -0.245 3.716 3.960 0.000 0.000 0.232 154 G C 0.397 175.423 174.900 0.210 0.000 0.986 154 G CA -0.153 45.034 45.100 0.144 0.000 0.643 154 G HN 0.520 nan 8.290 nan 0.000 0.522 155 A N -0.015 122.874 122.820 0.115 0.000 2.388 155 A HA 0.717 5.037 4.320 0.000 0.000 0.257 155 A C 0.492 178.021 177.584 -0.092 0.000 1.095 155 A CA -0.091 51.974 52.037 0.046 0.000 0.791 155 A CB 0.305 19.325 19.000 0.034 0.000 1.029 155 A HN 0.789 nan 8.150 nan 0.000 0.489 156 I N 2.370 122.792 120.570 -0.248 0.000 2.352 156 I HA 0.221 4.391 4.170 0.000 0.000 0.290 156 I C 0.965 176.776 176.117 -0.509 0.000 1.036 156 I CA 0.040 60.937 61.300 -0.672 0.000 1.336 156 I CB 1.398 38.812 38.000 -0.978 0.000 1.407 156 I HN 0.523 nan 8.210 nan 0.000 0.497 157 V N 2.316 121.901 119.914 -0.549 0.000 3.432 157 V HA 0.684 4.804 4.120 0.000 0.000 0.298 157 V C 0.430 176.349 176.094 -0.291 0.000 1.464 157 V CA 0.132 62.287 62.300 -0.242 0.000 1.046 157 V CB 0.031 31.798 31.823 -0.094 0.000 0.887 157 V HN 0.801 nan 8.190 nan 0.000 0.441 158 G N -0.377 108.003 108.800 -0.700 0.000 2.632 158 G HA2 0.627 4.587 3.960 0.000 0.000 0.292 158 G HA3 0.627 4.587 3.960 0.000 0.000 0.292 158 G C -1.986 172.574 174.900 -0.567 0.000 1.465 158 G CA -0.365 44.476 45.100 -0.431 0.000 0.824 158 G HN 0.270 nan 8.290 nan 0.000 0.509 159 E N -0.374 119.692 120.200 -0.223 0.000 2.363 159 E HA 0.573 4.923 4.350 0.000 0.000 0.281 159 E C -1.513 175.051 176.600 -0.059 0.000 0.953 159 E CA -0.681 55.622 56.400 -0.161 0.000 0.778 159 E CB 2.366 32.075 29.700 0.015 0.000 1.220 159 E HN 0.440 nan 8.360 nan 0.000 0.431 160 I N 3.010 123.523 120.570 -0.096 0.000 2.466 160 I HA 0.414 4.584 4.170 0.000 0.000 0.289 160 I C -0.700 175.354 176.117 -0.105 0.000 1.026 160 I CA -0.434 60.813 61.300 -0.088 0.000 1.078 160 I CB 1.858 39.790 38.000 -0.112 0.000 1.249 160 I HN 0.508 nan 8.210 nan 0.000 0.429 161 S N 5.486 121.142 115.700 -0.074 0.000 2.588 161 S HA 0.719 5.190 4.470 0.000 0.000 0.275 161 S C -3.054 171.515 174.600 -0.051 0.000 1.130 161 S CA -1.782 56.377 58.200 -0.068 0.000 0.855 161 S CB 2.136 65.317 63.200 -0.032 0.000 1.116 161 S HN 0.151 nan 8.310 nan 0.000 0.472 162 P HA 0.237 nan 4.420 nan 0.000 0.271 162 P C -0.385 176.932 177.300 0.027 0.000 1.218 162 P CA -0.453 62.668 63.100 0.035 0.000 0.780 162 P CB 0.259 32.023 31.700 0.108 0.000 0.901 163 L N 5.232 126.476 121.223 0.034 0.000 2.514 163 L HA -0.037 4.304 4.340 0.000 0.000 0.280 163 L C -0.948 175.937 176.870 0.025 0.000 1.223 163 L CA -0.954 53.900 54.840 0.024 0.000 0.864 163 L CB -0.096 41.979 42.059 0.027 0.000 1.118 163 L HN 0.380 nan 8.230 nan 0.000 0.494 164 P HA -0.219 nan 4.420 nan 0.000 0.217 164 P C 1.464 178.774 177.300 0.016 0.000 1.151 164 P CA 1.569 64.676 63.100 0.012 0.000 0.849 164 P CB 0.086 31.789 31.700 0.004 0.000 0.787 165 S N -0.824 114.887 115.700 0.019 0.000 2.507 165 S HA -0.078 4.392 4.470 0.000 0.000 0.235 165 S C 0.950 175.567 174.600 0.028 0.000 0.988 165 S CA 0.207 58.419 58.200 0.021 0.000 0.944 165 S CB -1.439 61.773 63.200 0.019 0.000 0.762 165 S HN 0.119 nan 8.310 nan 0.000 0.526 166 L N 0.566 121.811 121.223 0.037 0.000 3.795 166 L HA -0.110 4.230 4.340 0.000 0.000 0.489 166 L C -1.427 175.470 176.870 0.046 0.000 1.259 166 L CA -0.112 54.757 54.840 0.049 0.000 0.765 166 L CB -1.807 40.276 42.059 0.040 0.000 1.519 166 L HN 0.324 nan 8.230 nan 0.000 0.842 167 P HA 0.041 nan 4.420 nan 0.000 0.230 167 P C 0.974 178.300 177.300 0.043 0.000 1.158 167 P CA 1.578 64.706 63.100 0.047 0.000 0.769 167 P CB 0.400 32.131 31.700 0.051 0.000 0.807 168 G N 0.930 109.757 108.800 0.045 0.000 2.788 168 G HA2 0.004 3.965 3.960 0.000 0.000 0.686 168 G HA3 0.004 3.965 3.960 0.000 0.000 0.686 168 G C -0.840 174.097 174.900 0.062 0.000 1.147 168 G CA -0.436 44.658 45.100 -0.011 0.000 0.755 168 G HN 0.714 nan 8.290 nan 0.000 0.634 169 H N -1.216 117.900 119.070 0.077 0.000 3.008 169 H HA 0.856 5.412 4.556 0.000 0.000 0.354 169 H C 0.145 175.546 175.328 0.122 0.000 1.252 169 H CA -0.260 55.841 56.048 0.088 0.000 1.117 169 H CB 1.638 31.450 29.762 0.083 0.000 1.857 169 H HN 1.145 nan 8.280 nan 0.000 0.547 170 T N -2.590 112.159 114.554 0.325 0.000 2.937 170 T HA 0.553 4.903 4.350 0.000 0.000 0.283 170 T C 1.454 176.371 174.700 0.361 0.000 1.012 170 T CA -0.271 61.987 62.100 0.264 0.000 0.997 170 T CB 1.571 70.537 68.868 0.164 0.000 1.136 170 T HN 0.772 nan 8.240 nan 0.000 0.551 171 A N 0.306 123.278 122.820 0.254 0.000 1.940 171 A HA -0.077 4.244 4.320 0.000 0.000 0.219 171 A C 2.238 179.913 177.584 0.152 0.000 1.176 171 A CA 1.292 53.425 52.037 0.160 0.000 0.631 171 A CB -0.902 17.917 19.000 -0.302 0.000 0.814 171 A HN 0.850 nan 8.150 nan 0.000 0.446 172 E N 0.611 120.882 120.200 0.119 0.000 2.077 172 E HA -0.160 4.191 4.350 0.000 0.000 0.193 172 E C 1.487 178.149 176.600 0.104 0.000 0.989 172 E CA 1.242 57.700 56.400 0.097 0.000 0.800 172 E CB -0.464 29.286 29.700 0.083 0.000 0.746 172 E HN 0.604 nan 8.360 nan 0.000 0.452 173 D N 0.392 120.868 120.400 0.127 0.000 2.123 173 D HA -0.116 4.524 4.640 0.000 0.000 0.196 173 D C 2.118 178.450 176.300 0.054 0.000 0.992 173 D CA 0.789 54.843 54.000 0.091 0.000 0.833 173 D CB -0.107 40.761 40.800 0.114 0.000 0.954 173 D HN 0.039 nan 8.370 nan 0.000 0.455 174 V N 1.200 121.176 119.914 0.102 0.000 2.307 174 V HA -0.213 3.907 4.120 0.000 0.000 0.245 174 V C 2.514 178.667 176.094 0.098 0.000 1.045 174 V CA 1.479 63.828 62.300 0.081 0.000 1.024 174 V CB -0.437 31.532 31.823 0.242 0.000 0.651 174 V HN 0.158 nan 8.190 nan 0.000 0.449 175 K N 0.610 121.087 120.400 0.129 0.000 2.032 175 K HA -0.266 4.054 4.320 0.000 0.000 0.209 175 K C 2.188 178.822 176.600 0.056 0.000 1.048 175 K CA 1.974 58.312 56.287 0.087 0.000 0.927 175 K CB -0.375 32.164 32.500 0.065 0.000 0.712 175 K HN 0.537 nan 8.250 nan 0.000 0.441 176 N N 0.551 119.281 118.700 0.050 0.000 2.084 176 N HA -0.183 4.557 4.740 0.000 0.000 0.190 176 N C 1.708 177.231 175.510 0.023 0.000 1.030 176 N CA 1.621 54.692 53.050 0.036 0.000 0.849 176 N CB -0.140 38.368 38.487 0.036 0.000 1.012 176 N HN 0.294 nan 8.380 nan 0.000 0.423 177 A N 0.963 123.789 122.820 0.011 0.000 1.902 177 A HA -0.038 4.282 4.320 0.000 0.000 0.217 177 A C 2.603 180.184 177.584 -0.005 0.000 1.181 177 A CA 1.343 53.375 52.037 -0.008 0.000 0.623 177 A CB -0.813 18.165 19.000 -0.037 0.000 0.818 177 A HN 0.203 nan 8.150 nan 0.000 0.443 178 V N 0.017 119.934 119.914 0.004 0.000 2.287 178 V HA -0.216 3.905 4.120 0.000 0.000 0.248 178 V C 2.839 178.943 176.094 0.017 0.000 1.053 178 V CA 2.049 64.354 62.300 0.009 0.000 1.027 178 V CB -1.491 30.349 31.823 0.028 0.000 0.646 178 V HN 0.616 nan 8.190 nan 0.000 0.447 179 G N -0.319 108.497 108.800 0.026 0.000 2.446 179 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 179 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 179 G C 1.683 176.600 174.900 0.028 0.000 1.168 179 G CA 1.312 46.429 45.100 0.029 0.000 0.771 179 G HN 0.382 nan 8.290 nan 0.000 0.551 180 V N 0.671 120.599 119.914 0.023 0.000 2.295 180 V HA -0.143 3.977 4.120 0.000 0.000 0.246 180 V C 2.693 178.799 176.094 0.020 0.000 1.049 180 V CA 1.709 64.021 62.300 0.021 0.000 1.024 180 V CB -0.502 31.329 31.823 0.012 0.000 0.648 180 V HN 0.359 nan 8.190 nan 0.000 0.447 181 L N -0.107 121.121 121.223 0.010 0.000 2.046 181 L HA -0.150 4.190 4.340 0.000 0.000 0.208 181 L C 2.163 179.043 176.870 0.018 0.000 1.077 181 L CA 1.902 56.746 54.840 0.006 0.000 0.747 181 L CB -0.512 41.539 42.059 -0.015 0.000 0.896 181 L HN 0.223 nan 8.230 nan 0.000 0.432 182 I N -0.656 119.927 120.570 0.022 0.000 2.179 182 I HA -0.236 3.934 4.170 0.000 0.000 0.242 182 I C 2.486 178.633 176.117 0.050 0.000 1.088 182 I CA 1.351 62.669 61.300 0.030 0.000 1.357 182 I CB -1.139 36.878 38.000 0.028 0.000 1.051 182 I HN 0.432 nan 8.210 nan 0.000 0.409 183 G N 0.513 109.348 108.800 0.058 0.000 2.446 183 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 183 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 183 G C 1.716 176.692 174.900 0.127 0.000 1.168 183 G CA 0.895 46.048 45.100 0.089 0.000 0.771 183 G HN 0.505 nan 8.290 nan 0.000 0.551 184 G N 0.798 109.653 108.800 0.092 0.000 2.440 184 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 184 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 184 G C 1.795 176.766 174.900 0.118 0.000 1.154 184 G CA 0.805 45.957 45.100 0.087 0.000 0.767 184 G HN 0.435 nan 8.290 nan 0.000 0.552 185 L N -0.097 121.178 121.223 0.087 0.000 2.217 185 L HA 0.064 4.404 4.340 0.000 0.000 0.211 185 L C 2.706 179.637 176.870 0.101 0.000 1.107 185 L CA 0.720 55.608 54.840 0.080 0.000 0.783 185 L CB -0.227 41.856 42.059 0.040 0.000 0.919 185 L HN 0.260 nan 8.230 nan 0.000 0.442 186 E N -0.677 119.586 120.200 0.105 0.000 2.274 186 E HA -0.216 4.134 4.350 0.000 0.000 0.194 186 E C 1.833 178.495 176.600 0.103 0.000 0.996 186 E CA 0.411 56.860 56.400 0.082 0.000 0.840 186 E CB -0.088 29.646 29.700 0.057 0.000 0.772 186 E HN 0.536 nan 8.360 nan 0.000 0.491 187 W N 2.205 123.508 121.300 0.004 0.000 2.321 187 W HA -0.164 4.496 4.660 0.000 0.000 0.306 187 W C 0.670 177.193 176.519 0.005 0.000 1.217 187 W CA 1.249 58.597 57.345 0.005 0.000 1.257 187 W CB -0.089 29.374 29.460 0.005 0.000 1.145 187 W HN 0.008 nan 8.180 nan 0.000 0.509 188 N N 1.576 120.424 118.700 0.246 0.000 2.346 188 N HA -0.027 4.713 4.740 0.000 0.000 0.225 188 N C -0.558 174.984 175.510 0.053 0.000 1.144 188 N CA 0.789 53.928 53.050 0.148 0.000 0.837 188 N CB -0.721 37.864 38.487 0.163 0.000 1.069 188 N HN 0.045 nan 8.380 nan 0.000 0.487 189 D N -0.258 120.147 120.400 0.009 0.000 2.837 189 D HA -0.172 4.469 4.640 0.000 0.000 0.230 189 D C -0.585 175.722 176.300 0.012 0.000 1.152 189 D CA 0.732 54.727 54.000 -0.008 0.000 0.736 189 D CB -1.450 39.336 40.800 -0.023 0.000 1.084 189 D HN 0.343 nan 8.370 nan 0.000 0.429 190 N N 0.305 119.022 118.700 0.029 0.000 2.529 190 N HA 0.222 4.963 4.740 0.000 0.000 0.278 190 N C 0.083 175.605 175.510 0.020 0.000 1.146 190 N CA 0.279 53.345 53.050 0.027 0.000 0.980 190 N CB 0.923 39.431 38.487 0.035 0.000 1.124 190 N HN -0.084 nan 8.380 nan 0.000 0.458 191 T N 1.090 115.654 114.554 0.016 0.000 2.749 191 T HA 0.363 4.713 4.350 0.000 0.000 0.287 191 T C 0.125 174.836 174.700 0.017 0.000 0.970 191 T CA -0.539 61.569 62.100 0.014 0.000 0.980 191 T CB 0.851 69.725 68.868 0.010 0.000 0.924 191 T HN 0.071 nan 8.240 nan 0.000 0.456 192 V N 5.510 125.435 119.914 0.019 0.000 2.417 192 V HA 0.617 4.737 4.120 0.000 0.000 0.291 192 V C 0.287 176.393 176.094 0.020 0.000 1.024 192 V CA -1.032 61.280 62.300 0.020 0.000 0.861 192 V CB 1.299 33.134 31.823 0.020 0.000 0.985 192 V HN 0.853 nan 8.190 nan 0.000 0.436 193 R N 3.531 124.044 120.500 0.022 0.000 2.892 193 R HA 0.926 5.266 4.340 0.000 0.000 0.265 193 R C -1.117 175.199 176.300 0.027 0.000 1.025 193 R CA -0.706 55.408 56.100 0.023 0.000 0.982 193 R CB 2.228 32.540 30.300 0.020 0.000 1.185 193 R HN 0.539 nan 8.270 nan 0.000 0.484 194 V N -1.131 118.801 119.914 0.029 0.000 2.815 194 V HA 0.549 4.670 4.120 0.000 0.000 0.314 194 V C 0.314 176.429 176.094 0.035 0.000 1.064 194 V CA -0.786 61.535 62.300 0.035 0.000 0.952 194 V CB 1.655 33.502 31.823 0.040 0.000 1.020 194 V HN 1.033 nan 8.190 nan 0.000 0.439 195 S N 1.206 116.931 115.700 0.041 0.000 2.580 195 S HA 0.134 4.604 4.470 0.000 0.000 0.266 195 S C 0.931 175.555 174.600 0.039 0.000 1.354 195 S CA 0.776 58.997 58.200 0.035 0.000 1.008 195 S CB 0.841 64.065 63.200 0.041 0.000 0.898 195 S HN 1.028 nan 8.310 nan 0.000 0.555 196 E N 1.478 121.697 120.200 0.031 0.000 2.097 196 E HA -0.119 4.232 4.350 0.000 0.000 0.196 196 E C 1.931 178.552 176.600 0.034 0.000 1.000 196 E CA 2.316 58.734 56.400 0.030 0.000 0.804 196 E CB -1.058 28.657 29.700 0.024 0.000 0.740 196 E HN 0.843 nan 8.360 nan 0.000 0.454 197 T N 0.756 115.337 114.554 0.045 0.000 2.652 197 T HA -0.175 4.175 4.350 0.000 0.000 0.267 197 T C 1.951 176.676 174.700 0.041 0.000 1.039 197 T CA 1.477 63.604 62.100 0.044 0.000 1.153 197 T CB -0.441 68.488 68.868 0.101 0.000 0.863 197 T HN 0.118 nan 8.240 nan 0.000 0.428 198 L N 1.225 122.514 121.223 0.110 0.000 2.012 198 L HA -0.213 4.127 4.340 0.000 0.000 0.210 198 L C 3.111 180.029 176.870 0.081 0.000 1.073 198 L CA 1.643 56.568 54.840 0.143 0.000 0.748 198 L CB -0.606 41.533 42.059 0.134 0.000 0.891 198 L HN 0.492 nan 8.230 nan 0.000 0.431 199 Q N -0.862 118.965 119.800 0.045 0.000 2.172 199 Q HA -0.228 4.112 4.340 0.000 0.000 0.200 199 Q C 2.171 178.162 176.000 -0.015 0.000 0.964 199 Q CA 0.922 56.737 55.803 0.021 0.000 0.855 199 Q CB -0.317 28.439 28.738 0.030 0.000 0.918 199 Q HN 0.221 nan 8.270 nan 0.000 0.444 200 R N 0.566 121.058 120.500 -0.013 0.000 2.081 200 R HA -0.092 4.248 4.340 0.000 0.000 0.235 200 R C 1.790 177.947 176.300 -0.237 0.000 1.131 200 R CA 1.444 57.525 56.100 -0.030 0.000 0.960 200 R CB -0.678 29.626 30.300 0.006 0.000 0.856 200 R HN 0.404 nan 8.270 nan 0.000 0.436 201 F N 0.122 119.783 119.950 -0.481 0.000 2.216 201 F HA -0.027 4.500 4.527 0.001 0.000 0.300 201 F C 1.642 176.827 175.800 -1.025 0.000 1.085 201 F CA 1.349 58.865 58.000 -0.806 0.000 1.326 201 F CB -0.167 38.392 39.000 -0.736 0.000 1.027 201 F HN 0.079 nan 8.300 nan 0.000 0.497 202 A N -1.082 121.416 122.820 -0.538 0.000 2.278 202 A HA 0.240 4.560 4.320 0.000 0.000 0.212 202 A C -0.215 177.140 177.584 -0.382 0.000 1.213 202 A CA 0.198 51.931 52.037 -0.507 0.000 0.840 202 A CB -1.161 17.763 19.000 -0.127 0.000 0.866 202 A HN 0.654 nan 8.150 nan 0.000 0.489 203 W N -2.822 118.441 121.300 -0.062 0.000 3.238 203 W HA -0.230 4.430 4.660 0.000 0.000 0.320 203 W C 0.898 177.404 176.519 -0.021 0.000 0.077 203 W CA -0.106 57.206 57.345 -0.054 0.000 0.457 203 W CB -0.647 28.771 29.460 -0.071 0.000 2.521 203 W HN 0.187 nan 8.180 nan 0.000 0.421 204 R N 0.013 120.668 120.500 0.259 0.000 2.569 204 R HA 0.311 4.651 4.340 0.000 0.000 0.422 204 R C 0.267 176.635 176.300 0.114 0.000 0.980 204 R CA 0.232 56.475 56.100 0.237 0.000 1.164 204 R CB 0.320 30.700 30.300 0.134 0.000 1.520 204 R HN 0.297 nan 8.270 nan 0.000 0.567 205 S N 0.000 115.769 115.700 0.114 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.241 58.200 0.068 0.000 1.107 205 S CB 0.000 63.237 63.200 0.062 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517