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 2ofz_1_A DATA FIRST_RESID -6 DATA SEQUENCE SDKIHHXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXNTASW FTALTQHGKE ELRFPRGQGV PINTNSGPDD QIGYYRRATR DATA SEQUENCE RVRGGDGKMK ELSPRWYFYY LGTGPEASLP YGANKEGIVW VATEGALNTP DATA SEQUENCE KDHIGTRNPN NNAATVLQLP QGTTLPKGFY A 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 -6 S HA 0.000 nan 4.470 nan 0.000 0.327 -6 S C 0.000 174.592 174.600 -0.013 0.000 1.055 -6 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 -6 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 -5 D N 1.871 122.262 120.400 -0.015 0.000 2.210 -5 D HA 0.344 4.985 4.640 0.001 0.000 0.249 -5 D C -0.462 175.816 176.300 -0.036 0.000 1.062 -5 D CA -0.193 53.793 54.000 -0.024 0.000 0.891 -5 D CB 1.018 41.805 40.800 -0.022 0.000 1.186 -5 D HN 0.207 nan 8.370 nan 0.000 0.432 -4 K N 1.149 121.526 120.400 -0.040 0.000 2.123 -4 K HA 0.334 4.655 4.320 0.001 0.000 0.259 -4 K C 0.008 176.563 176.600 -0.075 0.000 0.960 -4 K CA -1.003 55.253 56.287 -0.053 0.000 0.872 -4 K CB 1.729 34.207 32.500 -0.036 0.000 1.079 -4 K HN 0.384 nan 8.250 nan 0.000 0.440 -3 I N 3.035 123.526 120.570 -0.131 0.000 2.471 -3 I HA 0.025 4.196 4.170 0.001 0.000 0.286 -3 I C 0.107 176.106 176.117 -0.196 0.000 1.079 -3 I CA 0.129 61.294 61.300 -0.225 0.000 1.398 -3 I CB -0.160 37.622 38.000 -0.365 0.000 1.403 -3 I HN 0.606 nan 8.210 nan 0.000 0.530 -2 H N 6.496 125.400 119.070 -0.276 0.000 2.529 -2 H HA 0.461 5.017 4.556 0.001 0.000 0.348 -2 H C -0.517 174.668 175.328 -0.238 0.000 1.079 -2 H CA -0.374 55.544 56.048 -0.216 0.000 1.198 -2 H CB 0.951 30.658 29.762 -0.093 0.000 1.521 -2 H HN 0.473 nan 8.280 nan 0.000 0.514 50 T N -0.121 114.377 114.554 -0.093 0.000 2.916 50 T HA 0.931 5.281 4.350 0.001 0.000 0.298 50 T C -1.190 173.445 174.700 -0.108 0.000 1.031 50 T CA -0.052 61.983 62.100 -0.108 0.000 0.993 50 T CB 1.899 70.723 68.868 -0.073 0.000 1.045 50 T HN 0.785 nan 8.240 nan 0.000 0.454 51 A N 1.538 124.268 122.820 -0.150 0.000 2.609 51 A HA 0.859 5.179 4.320 0.001 0.000 0.291 51 A C -0.105 177.355 177.584 -0.206 0.000 1.096 51 A CA -0.834 51.112 52.037 -0.153 0.000 0.684 51 A CB 1.389 20.269 19.000 -0.201 0.000 1.282 51 A HN 0.742 nan 8.150 nan 0.000 0.412 52 S N -0.812 114.708 115.700 -0.300 0.000 2.568 52 S HA 0.119 4.590 4.470 0.001 0.000 0.282 52 S C 0.533 174.964 174.600 -0.282 0.000 1.338 52 S CA 0.252 58.165 58.200 -0.479 0.000 1.045 52 S CB -0.058 62.903 63.200 -0.398 0.000 0.873 52 S HN 0.570 nan 8.310 nan 0.000 0.516 53 W N 3.102 124.274 121.300 -0.212 0.000 2.525 53 W HA 0.140 4.800 4.660 0.001 0.000 0.259 53 W C 0.090 176.259 176.519 -0.583 0.000 1.253 53 W CA -0.306 56.791 57.345 -0.414 0.000 1.262 53 W CB -0.016 29.090 29.460 -0.591 0.000 1.122 53 W HN 0.483 nan 8.180 nan 0.000 0.607 54 F N -0.456 119.617 119.950 0.206 0.000 2.556 54 F HA 0.343 4.871 4.527 0.001 0.000 0.327 54 F C 1.056 176.946 175.800 0.151 0.000 1.059 54 F CA -1.642 56.454 58.000 0.159 0.000 0.953 54 F CB 0.312 39.376 39.000 0.106 0.000 1.227 54 F HN -0.466 nan 8.300 nan 0.000 0.478 55 T N -0.278 114.468 114.554 0.320 0.000 2.795 55 T HA 0.553 4.904 4.350 0.001 0.000 0.314 55 T C 0.106 174.892 174.700 0.145 0.000 1.069 55 T CA -0.678 61.553 62.100 0.218 0.000 1.071 55 T CB 0.782 69.748 68.868 0.164 0.000 0.988 55 T HN 0.815 nan 8.240 nan 0.000 0.543 56 A N 1.620 124.407 122.820 -0.056 0.000 2.286 56 A HA 0.634 4.955 4.320 0.001 0.000 0.286 56 A C 0.178 177.752 177.584 -0.016 0.000 1.097 56 A CA -0.975 50.884 52.037 -0.295 0.000 0.821 56 A CB 0.152 18.627 19.000 -0.874 0.000 1.076 56 A HN 0.891 nan 8.150 nan 0.000 0.490 57 L N 1.626 122.907 121.223 0.096 0.000 2.264 57 L HA 0.294 4.635 4.340 0.001 0.000 0.289 57 L C 0.069 177.080 176.870 0.235 0.000 1.044 57 L CA -0.257 54.709 54.840 0.209 0.000 0.807 57 L CB 1.252 43.449 42.059 0.229 0.000 1.192 57 L HN 0.690 nan 8.230 nan 0.000 0.425 58 T N 2.797 117.412 114.554 0.102 0.000 2.817 58 T HA 0.092 4.443 4.350 0.001 0.000 0.293 58 T C 0.017 174.478 174.700 -0.399 0.000 0.964 58 T CA -0.219 61.803 62.100 -0.131 0.000 1.085 58 T CB 1.125 69.804 68.868 -0.316 0.000 0.921 58 T HN 0.485 nan 8.240 nan 0.000 0.502 59 Q N 2.653 122.220 119.800 -0.389 0.000 2.406 59 Q HA 0.094 4.435 4.340 0.001 0.000 0.242 59 Q C 0.412 176.074 176.000 -0.563 0.000 1.036 59 Q CA -0.442 54.895 55.803 -0.777 0.000 0.904 59 Q CB 0.249 28.910 28.738 -0.128 0.000 1.244 59 Q HN 0.757 nan 8.270 nan 0.000 0.478 60 H N 2.039 120.870 119.070 -0.399 0.000 2.551 60 H HA 0.145 4.701 4.556 0.001 0.000 0.266 60 H C 0.655 175.907 175.328 -0.127 0.000 0.964 60 H CA 0.852 56.807 56.048 -0.156 0.000 1.180 60 H CB 0.910 30.659 29.762 -0.021 0.000 1.408 60 H HN 0.660 nan 8.280 nan 0.000 0.563 61 G N -0.035 108.707 108.800 -0.097 0.000 3.217 61 G HA2 0.211 4.172 3.960 0.001 0.000 0.213 61 G HA3 0.211 4.172 3.960 0.001 0.000 0.213 61 G C 0.589 175.463 174.900 -0.043 0.000 1.294 61 G CA -0.429 44.642 45.100 -0.048 0.000 0.987 61 G HN -0.086 nan 8.290 nan 0.000 0.584 62 K N 0.250 120.642 120.400 -0.013 0.000 2.361 62 K HA 0.151 4.472 4.320 0.001 0.000 0.196 62 K C 0.666 177.286 176.600 0.033 0.000 1.039 62 K CA 0.254 56.548 56.287 0.012 0.000 1.001 62 K CB 0.225 32.732 32.500 0.011 0.000 0.795 62 K HN 0.514 nan 8.250 nan 0.000 0.495 63 E N 1.938 122.154 120.200 0.027 0.000 2.344 63 E HA 0.043 4.394 4.350 0.001 0.000 0.270 63 E C -0.286 176.404 176.600 0.149 0.000 1.021 63 E CA 0.076 56.510 56.400 0.057 0.000 0.887 63 E CB 0.761 30.483 29.700 0.036 0.000 0.997 63 E HN 0.138 nan 8.360 nan 0.000 0.429 64 E N 1.426 121.689 120.200 0.105 0.000 2.345 64 E HA 0.130 4.480 4.350 0.001 0.000 0.259 64 E C -0.330 176.123 176.600 -0.245 0.000 1.117 64 E CA -0.748 55.720 56.400 0.112 0.000 0.913 64 E CB 0.841 30.611 29.700 0.116 0.000 1.057 64 E HN 0.180 nan 8.360 nan 0.000 0.432 65 L N 1.935 122.643 121.223 -0.857 0.000 2.410 65 L HA 0.188 4.529 4.340 0.001 0.000 0.273 65 L C -0.513 175.733 176.870 -1.039 0.000 1.152 65 L CA 0.928 54.843 54.840 -1.541 0.000 0.855 65 L CB 0.031 40.649 42.059 -2.401 0.000 1.129 65 L HN 0.457 nan 8.230 nan 0.000 0.463 66 R N 3.247 123.143 120.500 -1.007 0.000 2.663 66 R HA 0.615 4.956 4.340 0.001 0.000 0.267 66 R C -1.762 174.046 176.300 -0.821 0.000 1.038 66 R CA -0.475 55.252 56.100 -0.623 0.000 0.886 66 R CB 1.516 31.597 30.300 -0.365 0.000 1.249 66 R HN 0.438 nan 8.270 nan 0.000 0.463 67 F N 1.230 121.038 119.950 -0.237 0.000 2.576 67 F HA 0.526 5.054 4.527 0.001 0.000 0.313 67 F C -1.871 173.853 175.800 -0.126 0.000 1.078 67 F CA -2.239 55.647 58.000 -0.191 0.000 0.921 67 F CB 1.688 40.593 39.000 -0.157 0.000 1.232 67 F HN 0.294 nan 8.300 nan 0.000 0.459 68 P HA 0.124 nan 4.420 nan 0.000 0.267 68 P C -0.613 176.666 177.300 -0.035 0.000 1.200 68 P CA -0.254 62.847 63.100 0.002 0.000 0.772 68 P CB 0.480 32.172 31.700 -0.014 0.000 0.855 69 R N 1.569 121.991 120.500 -0.129 0.000 2.538 69 R HA 0.258 4.599 4.340 0.001 0.000 0.282 69 R C 1.432 177.427 176.300 -0.509 0.000 1.009 69 R CA 1.326 57.201 56.100 -0.376 0.000 1.063 69 R CB -0.578 29.443 30.300 -0.465 0.000 0.945 69 R HN 0.897 nan 8.270 nan 0.000 0.414 70 G N 1.650 110.114 108.800 -0.560 0.000 2.213 70 G HA2 -0.272 3.688 3.960 0.001 0.000 0.236 70 G HA3 -0.272 3.688 3.960 0.001 0.000 0.236 70 G C 0.069 174.921 174.900 -0.080 0.000 0.991 70 G CA -0.214 44.773 45.100 -0.188 0.000 0.629 70 G HN 0.557 nan 8.290 nan 0.000 0.517 71 Q N -1.078 118.658 119.800 -0.107 0.000 2.241 71 Q HA 0.547 4.887 4.340 0.001 0.000 0.262 71 Q C 1.082 176.834 176.000 -0.412 0.000 1.014 71 Q CA -0.132 55.572 55.803 -0.165 0.000 0.885 71 Q CB 1.841 30.547 28.738 -0.053 0.000 1.311 71 Q HN 1.260 nan 8.270 nan 0.000 0.461 72 G N -0.306 108.053 108.800 -0.735 0.000 2.201 72 G HA2 -0.210 3.751 3.960 0.001 0.000 0.212 72 G HA3 -0.210 3.751 3.960 0.001 0.000 0.212 72 G C -0.104 174.351 174.900 -0.742 0.000 0.994 72 G CA -0.203 43.984 45.100 -1.521 0.000 0.644 72 G HN 0.420 nan 8.290 nan 0.000 0.508 73 V N 2.903 122.519 119.914 -0.496 0.000 2.508 73 V HA 0.395 4.515 4.120 0.001 0.000 0.281 73 V C -1.314 174.371 176.094 -0.682 0.000 1.041 73 V CA -1.071 60.866 62.300 -0.605 0.000 1.016 73 V CB 1.147 32.763 31.823 -0.346 0.000 0.984 73 V HN 0.145 nan 8.190 nan 0.000 0.478 74 P HA 0.167 nan 4.420 nan 0.000 0.269 74 P C -0.130 176.837 177.300 -0.556 0.000 1.215 74 P CA -0.144 62.429 63.100 -0.878 0.000 0.780 74 P CB 0.433 31.149 31.700 -1.640 0.000 0.898 75 I N 2.781 123.166 120.570 -0.309 0.000 2.556 75 I HA 0.077 4.248 4.170 0.001 0.000 0.284 75 I C 0.820 176.941 176.117 0.006 0.000 1.114 75 I CA 0.642 61.870 61.300 -0.121 0.000 1.418 75 I CB -0.005 37.959 38.000 -0.061 0.000 1.394 75 I HN 0.327 nan 8.210 nan 0.000 0.552 76 N N 4.198 122.936 118.700 0.064 0.000 2.621 76 N HA 0.082 4.822 4.740 0.001 0.000 0.271 76 N C 0.540 176.091 175.510 0.067 0.000 1.181 76 N CA -0.437 52.705 53.050 0.154 0.000 0.805 76 N CB 1.145 39.823 38.487 0.319 0.000 1.351 76 N HN 0.625 nan 8.380 nan 0.000 0.539 77 T N -0.358 114.219 114.554 0.039 0.000 2.897 77 T HA -0.074 4.276 4.350 0.001 0.000 0.271 77 T C 0.926 175.624 174.700 -0.004 0.000 1.084 77 T CA 0.951 63.059 62.100 0.013 0.000 1.123 77 T CB -0.075 68.798 68.868 0.008 0.000 0.865 77 T HN 0.366 nan 8.240 nan 0.000 0.496 78 N N 1.920 120.608 118.700 -0.020 0.000 2.398 78 N HA 0.103 4.843 4.740 0.001 0.000 0.188 78 N C 0.370 175.846 175.510 -0.057 0.000 1.122 78 N CA 0.311 53.330 53.050 -0.052 0.000 0.866 78 N CB 0.270 38.699 38.487 -0.097 0.000 0.970 78 N HN 0.712 nan 8.380 nan 0.000 0.462 79 S N -1.340 114.343 115.700 -0.028 0.000 2.648 79 S HA 0.828 5.298 4.470 0.001 0.000 0.305 79 S C 0.278 174.882 174.600 0.007 0.000 1.094 79 S CA -0.826 57.359 58.200 -0.024 0.000 0.983 79 S CB 2.502 65.687 63.200 -0.025 0.000 1.101 79 S HN 0.047 nan 8.310 nan 0.000 0.514 80 G N -0.243 108.568 108.800 0.018 0.000 2.597 80 G HA2 0.599 4.559 3.960 0.001 0.000 0.317 80 G HA3 0.599 4.559 3.960 0.001 0.000 0.317 80 G C -2.355 172.564 174.900 0.033 0.000 1.230 80 G CA -2.162 42.949 45.100 0.018 0.000 0.996 80 G HN 0.498 nan 8.290 nan 0.000 0.490 81 P HA -0.073 nan 4.420 nan 0.000 0.217 81 P C 0.961 178.284 177.300 0.037 0.000 1.148 81 P CA 1.032 64.148 63.100 0.027 0.000 0.828 81 P CB 0.270 31.979 31.700 0.014 0.000 0.783 82 D N -0.793 119.628 120.400 0.034 0.000 2.218 82 D HA -0.128 4.513 4.640 0.001 0.000 0.204 82 D C 1.163 177.513 176.300 0.084 0.000 0.976 82 D CA 1.048 55.074 54.000 0.042 0.000 0.853 82 D CB -0.599 40.218 40.800 0.027 0.000 0.939 82 D HN 0.227 nan 8.370 nan 0.000 0.481 83 D N 0.268 120.731 120.400 0.105 0.000 2.349 83 D HA -0.038 4.603 4.640 0.001 0.000 0.215 83 D C 0.475 176.932 176.300 0.261 0.000 1.016 83 D CA 0.291 54.377 54.000 0.144 0.000 0.870 83 D CB 0.109 40.941 40.800 0.054 0.000 0.917 83 D HN 0.162 nan 8.370 nan 0.000 0.524 84 Q N 0.960 120.879 119.800 0.199 0.000 3.181 84 Q HA 0.325 4.665 4.340 0.001 0.000 0.293 84 Q C -0.002 176.125 176.000 0.213 0.000 1.406 84 Q CA -0.011 55.916 55.803 0.206 0.000 1.026 84 Q CB 0.474 29.268 28.738 0.093 0.000 1.630 84 Q HN 0.354 nan 8.270 nan 0.000 0.553 85 I N -1.310 119.476 120.570 0.360 0.000 2.753 85 I HA 0.654 4.824 4.170 0.001 0.000 0.291 85 I C -0.947 175.480 176.117 0.516 0.000 1.425 85 I CA -0.310 61.202 61.300 0.354 0.000 1.039 85 I CB 1.768 39.858 38.000 0.150 0.000 1.349 85 I HN 0.413 nan 8.210 nan 0.000 0.430 86 G N 4.803 113.960 108.800 0.595 0.000 2.356 86 G HA2 0.375 4.336 3.960 0.001 0.000 0.281 86 G HA3 0.375 4.336 3.960 0.001 0.000 0.281 86 G C -2.250 172.871 174.900 0.368 0.000 1.246 86 G CA -0.159 45.148 45.100 0.345 0.000 0.889 86 G HN 0.936 nan 8.290 nan 0.000 0.486 87 Y N -1.524 118.579 120.300 -0.328 0.000 2.553 87 Y HA 0.832 5.382 4.550 0.001 0.000 0.347 87 Y C -1.451 174.277 175.900 -0.286 0.000 1.019 87 Y CA -1.944 55.916 58.100 -0.399 0.000 1.032 87 Y CB 1.291 39.113 38.460 -1.064 0.000 1.284 87 Y HN 0.569 nan 8.280 nan 0.000 0.466 88 Y N 1.805 122.190 120.300 0.142 0.000 2.334 88 Y HA 0.575 5.126 4.550 0.002 0.000 0.328 88 Y C 0.192 176.368 175.900 0.461 0.000 1.130 88 Y CA -0.638 57.650 58.100 0.313 0.000 1.163 88 Y CB 1.650 40.361 38.460 0.418 0.000 1.207 88 Y HN 0.624 nan 8.280 nan 0.000 0.471 89 R N 3.344 124.209 120.500 0.609 0.000 2.480 89 R HA 0.422 4.762 4.340 0.001 0.000 0.306 89 R C -0.836 175.566 176.300 0.170 0.000 0.958 89 R CA -0.939 55.396 56.100 0.391 0.000 0.861 89 R CB 1.049 31.582 30.300 0.387 0.000 1.171 89 R HN 0.789 nan 8.270 nan 0.000 0.445 90 R N 2.736 123.030 120.500 -0.343 0.000 2.438 90 R HA 0.397 4.738 4.340 0.001 0.000 0.287 90 R C -1.359 174.756 176.300 -0.309 0.000 1.077 90 R CA 0.103 55.698 56.100 -0.842 0.000 1.034 90 R CB 1.037 30.497 30.300 -1.400 0.000 0.993 90 R HN 0.662 nan 8.270 nan 0.000 0.459 91 A N 3.232 125.946 122.820 -0.177 0.000 2.374 91 A HA 0.484 4.804 4.320 0.001 0.000 0.305 91 A C -1.124 176.427 177.584 -0.056 0.000 1.053 91 A CA -0.623 51.393 52.037 -0.034 0.000 0.726 91 A CB 2.032 21.114 19.000 0.137 0.000 1.229 91 A HN 0.686 nan 8.150 nan 0.000 0.431 92 T N 2.842 117.360 114.554 -0.060 0.000 2.809 92 T HA 0.502 4.852 4.350 0.001 0.000 0.284 92 T C -0.134 174.554 174.700 -0.020 0.000 0.992 92 T CA -0.472 61.599 62.100 -0.048 0.000 0.957 92 T CB 0.953 69.780 68.868 -0.068 0.000 0.942 92 T HN 0.677 nan 8.240 nan 0.000 0.439 93 R N 2.060 122.558 120.500 -0.004 0.000 2.720 93 R HA 0.721 5.062 4.340 0.001 0.000 0.272 93 R C -0.180 176.119 176.300 -0.002 0.000 0.991 93 R CA -0.977 55.124 56.100 0.002 0.000 1.010 93 R CB 1.836 32.148 30.300 0.018 0.000 1.141 93 R HN 0.447 nan 8.270 nan 0.000 0.494 94 R N 0.332 120.830 120.500 -0.003 0.000 2.750 94 R HA 0.654 4.995 4.340 0.001 0.000 0.281 94 R C -1.421 174.879 176.300 0.000 0.000 0.972 94 R CA -0.872 55.226 56.100 -0.003 0.000 0.912 94 R CB 2.487 32.783 30.300 -0.006 0.000 1.187 94 R HN 0.315 nan 8.270 nan 0.000 0.464 95 V N 1.797 121.711 119.914 0.001 0.000 3.098 95 V HA 0.379 4.500 4.120 0.001 0.000 0.294 95 V C -1.291 174.804 176.094 0.002 0.000 1.351 95 V CA -0.858 61.443 62.300 0.002 0.000 0.999 95 V CB 2.384 34.210 31.823 0.005 0.000 1.104 95 V HN 0.698 nan 8.190 nan 0.000 0.438 96 R N 3.381 123.882 120.500 0.001 0.000 2.389 96 R HA 0.524 4.865 4.340 0.001 0.000 0.295 96 R C 0.590 176.891 176.300 0.002 0.000 1.075 96 R CA 0.457 56.558 56.100 0.001 0.000 1.005 96 R CB 1.221 31.521 30.300 0.001 0.000 0.987 96 R HN 0.951 nan 8.270 nan 0.000 0.452 97 G N 0.594 109.395 108.800 0.002 0.000 2.588 97 G HA2 0.206 4.166 3.960 0.001 0.000 0.281 97 G HA3 0.206 4.166 3.960 0.001 0.000 0.281 97 G C 1.002 175.903 174.900 0.003 0.000 1.236 97 G CA -0.306 44.796 45.100 0.003 0.000 0.969 97 G HN 0.672 nan 8.290 nan 0.000 0.504 98 G N -0.177 108.625 108.800 0.003 0.000 2.462 98 G HA2 -0.204 3.756 3.960 0.001 0.000 0.220 98 G HA3 -0.204 3.756 3.960 0.001 0.000 0.220 98 G C 1.193 176.094 174.900 0.002 0.000 1.121 98 G CA 1.517 46.618 45.100 0.002 0.000 0.758 98 G HN 0.673 nan 8.290 nan 0.000 0.559 99 D N -0.547 119.854 120.400 0.002 0.000 2.363 99 D HA 0.186 4.827 4.640 0.001 0.000 0.226 99 D C 1.796 178.096 176.300 0.001 0.000 1.020 99 D CA 0.766 54.767 54.000 0.001 0.000 0.892 99 D CB -0.636 40.164 40.800 0.001 0.000 0.900 99 D HN 0.503 nan 8.370 nan 0.000 0.531 100 G N -0.103 108.698 108.800 0.001 0.000 2.179 100 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 100 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 100 G C 0.162 175.062 174.900 0.000 0.000 0.977 100 G CA 0.268 45.369 45.100 0.000 0.000 0.641 100 G HN 0.477 nan 8.290 nan 0.000 0.533 101 K N -0.250 120.151 120.400 0.000 0.000 2.143 101 K HA 0.594 4.914 4.320 0.001 0.000 0.272 101 K C 0.273 176.873 176.600 0.000 0.000 1.001 101 K CA -0.969 55.318 56.287 0.000 0.000 0.915 101 K CB 1.263 33.763 32.500 0.000 0.000 1.047 101 K HN 0.120 nan 8.250 nan 0.000 0.458 102 M N 3.394 122.993 119.600 -0.001 0.000 2.217 102 M HA 0.040 4.520 4.480 0.001 0.000 0.352 102 M C -0.752 175.547 176.300 -0.001 0.000 1.376 102 M CA 0.576 55.876 55.300 -0.001 0.000 1.107 102 M CB 0.221 32.820 32.600 -0.002 0.000 1.723 102 M HN 0.226 nan 8.290 nan 0.000 0.461 103 K N 3.729 124.129 120.400 -0.000 0.000 2.156 103 K HA 0.399 4.720 4.320 0.001 0.000 0.250 103 K C -1.018 175.581 176.600 -0.001 0.000 0.955 103 K CA -0.535 55.752 56.287 0.000 0.000 0.855 103 K CB 1.468 33.969 32.500 0.002 0.000 1.101 103 K HN 0.712 nan 8.250 nan 0.000 0.434 104 E N 2.517 122.716 120.200 -0.002 0.000 2.158 104 E HA 0.290 4.640 4.350 0.001 0.000 0.271 104 E C -0.544 176.053 176.600 -0.005 0.000 0.911 104 E CA -0.475 55.922 56.400 -0.005 0.000 0.767 104 E CB 0.837 30.532 29.700 -0.008 0.000 1.120 104 E HN 0.359 nan 8.360 nan 0.000 0.405 105 L N 2.000 123.219 121.223 -0.006 0.000 2.468 105 L HA 0.291 4.632 4.340 0.001 0.000 0.254 105 L C 0.571 177.428 176.870 -0.021 0.000 1.171 105 L CA -0.758 54.078 54.840 -0.007 0.000 0.809 105 L CB 1.074 43.133 42.059 -0.000 0.000 1.155 105 L HN 0.521 nan 8.230 nan 0.000 0.473 106 S N 0.961 116.642 115.700 -0.033 0.000 2.560 106 S HA 0.116 4.587 4.470 0.001 0.000 0.284 106 S C -2.192 172.366 174.600 -0.070 0.000 1.327 106 S CA -0.790 57.370 58.200 -0.066 0.000 1.055 106 S CB 0.363 63.485 63.200 -0.130 0.000 0.868 106 S HN 0.342 nan 8.310 nan 0.000 0.506 107 P HA 0.290 nan 4.420 nan 0.000 0.269 107 P C -0.367 176.897 177.300 -0.060 0.000 1.209 107 P CA -0.215 62.835 63.100 -0.084 0.000 0.776 107 P CB 0.534 32.183 31.700 -0.085 0.000 0.876 108 R N 1.514 121.959 120.500 -0.090 0.000 2.732 108 R HA 0.600 4.940 4.340 0.001 0.000 0.278 108 R C -1.272 174.969 176.300 -0.099 0.000 0.976 108 R CA -0.249 55.819 56.100 -0.053 0.000 0.963 108 R CB 0.823 31.053 30.300 -0.116 0.000 1.150 108 R HN 0.507 nan 8.270 nan 0.000 0.478 109 W N 2.392 123.675 121.300 -0.028 0.000 2.538 109 W HA 0.412 5.072 4.660 0.001 0.000 0.322 109 W C -0.929 175.665 176.519 0.126 0.000 1.028 109 W CA -0.262 57.171 57.345 0.147 0.000 1.228 109 W CB 0.990 30.545 29.460 0.158 0.000 1.356 109 W HN 0.408 nan 8.180 nan 0.000 0.452 110 Y N 2.863 123.439 120.300 0.460 0.000 2.377 110 Y HA 0.435 4.986 4.550 0.002 0.000 0.339 110 Y C -0.272 175.643 175.900 0.025 0.000 1.011 110 Y CA -1.316 56.920 58.100 0.228 0.000 1.093 110 Y CB 1.315 39.815 38.460 0.066 0.000 1.201 110 Y HN 0.277 nan 8.280 nan 0.000 0.455 111 F N 3.840 123.634 119.950 -0.260 0.000 2.394 111 F HA 0.512 5.040 4.527 0.001 0.000 0.340 111 F C -1.483 173.872 175.800 -0.743 0.000 1.105 111 F CA -0.931 56.630 58.000 -0.732 0.000 1.124 111 F CB 0.326 38.750 39.000 -0.960 0.000 1.145 111 F HN 0.361 nan 8.300 nan 0.000 0.505 112 Y N 4.697 124.025 120.300 -1.620 0.000 2.425 112 Y HA 0.366 4.917 4.550 0.001 0.000 0.344 112 Y C -0.878 174.088 175.900 -1.557 0.000 0.969 112 Y CA -0.995 56.346 58.100 -1.265 0.000 1.052 112 Y CB 0.977 38.763 38.460 -1.123 0.000 1.215 112 Y HN 0.455 nan 8.280 nan 0.000 0.451 113 Y N 2.230 122.262 120.300 -0.446 0.000 2.578 113 Y HA 0.061 4.612 4.550 0.001 0.000 0.339 113 Y C 0.398 176.327 175.900 0.049 0.000 1.231 113 Y CA -0.165 57.868 58.100 -0.111 0.000 1.461 113 Y CB 0.283 38.825 38.460 0.135 0.000 1.323 113 Y HN 0.483 nan 8.280 nan 0.000 0.590 114 L N 2.905 124.362 121.223 0.391 0.000 2.615 114 L HA 0.181 4.521 4.340 0.001 0.000 0.284 114 L C 1.155 178.248 176.870 0.372 0.000 1.237 114 L CA 1.379 56.513 54.840 0.490 0.000 0.905 114 L CB -0.335 41.989 42.059 0.443 0.000 1.149 114 L HN 0.876 nan 8.230 nan 0.000 0.499 115 G N 1.936 110.962 108.800 0.376 0.000 2.148 115 G HA2 -0.249 3.711 3.960 0.001 0.000 0.254 115 G HA3 -0.249 3.711 3.960 0.001 0.000 0.254 115 G C 0.278 175.306 174.900 0.214 0.000 0.981 115 G CA 0.602 45.852 45.100 0.250 0.000 0.670 115 G HN 1.240 nan 8.290 nan 0.000 0.528 116 T N -2.906 111.803 114.554 0.259 0.000 2.901 116 T HA 0.936 5.287 4.350 0.001 0.000 0.293 116 T C 0.899 175.692 174.700 0.154 0.000 1.084 116 T CA 0.618 62.837 62.100 0.199 0.000 1.008 116 T CB 2.340 71.356 68.868 0.247 0.000 1.170 116 T HN 2.301 nan 8.240 nan 0.000 0.509 117 G N 1.849 110.664 108.800 0.025 0.000 2.681 117 G HA2 -0.096 3.864 3.960 0.001 0.000 0.220 117 G HA3 -0.096 3.864 3.960 0.001 0.000 0.220 117 G C -2.087 172.664 174.900 -0.249 0.000 1.353 117 G CA -0.217 44.713 45.100 -0.283 0.000 0.872 117 G HN 0.754 nan 8.290 nan 0.000 0.557 118 P HA 0.065 nan 4.420 nan 0.000 0.218 118 P C 0.932 178.135 177.300 -0.162 0.000 1.148 118 P CA 1.512 64.472 63.100 -0.235 0.000 0.822 118 P CB 0.141 31.688 31.700 -0.256 0.000 0.784 119 E N -1.322 118.775 120.200 -0.172 0.000 2.651 119 E HA 0.292 4.642 4.350 0.001 0.000 0.213 119 E C 1.322 177.857 176.600 -0.109 0.000 1.028 119 E CA -0.319 55.926 56.400 -0.259 0.000 1.183 119 E CB -0.152 29.159 29.700 -0.649 0.000 1.188 119 E HN 0.082 nan 8.360 nan 0.000 0.444 120 A N 1.241 124.070 122.820 0.015 0.000 1.986 120 A HA -0.218 4.103 4.320 0.001 0.000 0.220 120 A C 2.256 179.894 177.584 0.089 0.000 1.171 120 A CA 2.173 54.270 52.037 0.099 0.000 0.640 120 A CB -0.296 18.746 19.000 0.070 0.000 0.811 120 A HN 0.318 nan 8.150 nan 0.000 0.451 121 S N -1.659 114.065 115.700 0.040 0.000 2.562 121 S HA 0.240 4.710 4.470 0.001 0.000 0.221 121 S C 0.403 175.034 174.600 0.051 0.000 0.975 121 S CA -0.122 58.103 58.200 0.041 0.000 0.918 121 S CB -0.432 62.778 63.200 0.017 0.000 0.772 121 S HN 0.268 nan 8.310 nan 0.000 0.531 122 L N 4.407 125.670 121.223 0.067 0.000 2.313 122 L HA 0.445 4.786 4.340 0.001 0.000 0.282 122 L C -2.291 174.661 176.870 0.136 0.000 1.092 122 L CA -2.054 52.852 54.840 0.110 0.000 0.831 122 L CB 0.292 42.434 42.059 0.138 0.000 1.159 122 L HN 0.037 nan 8.230 nan 0.000 0.442 123 P HA -0.011 nan 4.420 nan 0.000 0.272 123 P C -1.049 175.984 177.300 -0.444 0.000 1.223 123 P CA -0.227 62.818 63.100 -0.092 0.000 0.784 123 P CB 0.222 31.878 31.700 -0.073 0.000 0.923 124 Y N 1.517 121.432 120.300 -0.642 0.000 2.805 124 Y HA 0.193 4.744 4.550 0.001 0.000 0.331 124 Y C 1.706 176.940 175.900 -1.111 0.000 1.241 124 Y CA 2.160 59.551 58.100 -1.182 0.000 1.546 124 Y CB -0.485 37.676 38.460 -0.499 0.000 1.248 124 Y HN 0.852 nan 8.280 nan 0.000 0.559 125 G N 3.034 110.276 108.800 -2.595 0.000 2.195 125 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 125 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 125 G C 0.255 174.815 174.900 -0.566 0.000 0.984 125 G CA -0.063 44.246 45.100 -1.318 0.000 0.633 125 G HN 1.323 nan 8.290 nan 0.000 0.525 126 A N 0.318 122.887 122.820 -0.419 0.000 2.462 126 A HA 0.523 4.844 4.320 0.001 0.000 0.243 126 A C 0.517 178.236 177.584 0.225 0.000 1.076 126 A CA -0.005 52.029 52.037 -0.005 0.000 0.773 126 A CB 0.181 19.201 19.000 0.034 0.000 1.010 126 A HN 0.392 nan 8.150 nan 0.000 0.493 127 N N 1.919 120.692 118.700 0.122 0.000 2.430 127 N HA 0.273 5.014 4.740 0.001 0.000 0.265 127 N C -0.460 175.109 175.510 0.099 0.000 1.100 127 N CA 0.312 53.436 53.050 0.124 0.000 0.961 127 N CB 1.129 39.658 38.487 0.071 0.000 1.075 127 N HN 0.663 nan 8.380 nan 0.000 0.478 128 K N 1.445 121.901 120.400 0.094 0.000 2.543 128 K HA 0.092 4.413 4.320 0.001 0.000 0.255 128 K C -0.978 175.644 176.600 0.036 0.000 0.934 128 K CA -0.620 55.692 56.287 0.042 0.000 0.810 128 K CB 2.086 34.590 32.500 0.007 0.000 1.315 128 K HN 0.436 nan 8.250 nan 0.000 0.433 129 E N 1.886 122.102 120.200 0.027 0.000 2.529 129 E HA 0.046 4.396 4.350 0.001 0.000 0.259 129 E C 0.572 177.184 176.600 0.019 0.000 0.966 129 E CA 1.726 58.146 56.400 0.033 0.000 0.937 129 E CB 0.160 29.871 29.700 0.017 0.000 0.923 129 E HN 0.823 nan 8.360 nan 0.000 0.468 130 G N 4.219 113.054 108.800 0.059 0.000 2.159 130 G HA2 -0.202 3.758 3.960 0.001 0.000 0.256 130 G HA3 -0.202 3.758 3.960 0.001 0.000 0.256 130 G C -0.009 174.953 174.900 0.104 0.000 0.977 130 G CA 0.204 45.307 45.100 0.005 0.000 0.652 130 G HN 0.458 nan 8.290 nan 0.000 0.531 131 I N 0.713 121.353 120.570 0.118 0.000 2.433 131 I HA 0.627 4.798 4.170 0.001 0.000 0.292 131 I C 0.042 176.180 176.117 0.034 0.000 1.001 131 I CA -1.246 60.073 61.300 0.032 0.000 1.119 131 I CB 1.685 39.549 38.000 -0.227 0.000 1.289 131 I HN -0.119 nan 8.210 nan 0.000 0.438 132 V N 5.592 125.541 119.914 0.059 0.000 2.588 132 V HA 0.412 4.533 4.120 0.001 0.000 0.304 132 V C -0.981 175.109 176.094 -0.007 0.000 1.042 132 V CA -0.675 61.665 62.300 0.067 0.000 0.877 132 V CB 2.139 34.023 31.823 0.102 0.000 0.996 132 V HN 0.644 nan 8.190 nan 0.000 0.425 133 W N 3.988 125.405 121.300 0.195 0.000 2.438 133 W HA 0.734 5.395 4.660 0.000 0.000 0.324 133 W C -0.234 176.473 176.519 0.314 0.000 1.119 133 W CA -0.666 56.793 57.345 0.190 0.000 1.221 133 W CB 1.870 31.182 29.460 -0.247 0.000 1.253 133 W HN 0.519 nan 8.180 nan 0.000 0.555 134 V N 0.177 120.519 119.914 0.715 0.000 2.925 134 V HA 0.985 5.105 4.120 0.001 0.000 0.311 134 V C -0.777 175.648 176.094 0.551 0.000 1.104 134 V CA -1.419 61.191 62.300 0.516 0.000 0.954 134 V CB 1.301 33.301 31.823 0.295 0.000 1.022 134 V HN 0.847 nan 8.190 nan 0.000 0.427 135 A N 1.876 124.926 122.820 0.383 0.000 2.513 135 A HA 0.784 5.105 4.320 0.001 0.000 0.296 135 A C -0.288 177.450 177.584 0.256 0.000 1.052 135 A CA -0.445 51.748 52.037 0.260 0.000 0.714 135 A CB 1.546 20.593 19.000 0.080 0.000 1.279 135 A HN 1.019 nan 8.150 nan 0.000 0.397 136 T N 1.549 116.182 114.554 0.133 0.000 2.907 136 T HA 0.356 4.707 4.350 0.001 0.000 0.298 136 T C 0.398 175.160 174.700 0.103 0.000 1.017 136 T CA 0.151 62.314 62.100 0.106 0.000 1.118 136 T CB 0.752 69.644 68.868 0.040 0.000 0.948 136 T HN 0.774 nan 8.240 nan 0.000 0.531 137 E N 1.170 121.449 120.200 0.132 0.000 2.652 137 E HA 0.216 4.567 4.350 0.001 0.000 0.255 137 E C 1.333 177.942 176.600 0.016 0.000 0.952 137 E CA 1.472 57.907 56.400 0.059 0.000 0.947 137 E CB -0.567 29.194 29.700 0.102 0.000 0.912 137 E HN 0.880 nan 8.360 nan 0.000 0.489 138 G N 2.446 111.233 108.800 -0.022 0.000 2.176 138 G HA2 -0.265 3.696 3.960 0.001 0.000 0.253 138 G HA3 -0.265 3.696 3.960 0.001 0.000 0.253 138 G C 0.434 175.322 174.900 -0.019 0.000 0.979 138 G CA 0.152 45.245 45.100 -0.012 0.000 0.641 138 G HN 1.016 nan 8.290 nan 0.000 0.530 139 A N 0.258 123.061 122.820 -0.028 0.000 2.483 139 A HA 0.599 4.919 4.320 0.001 0.000 0.238 139 A C 0.736 178.297 177.584 -0.039 0.000 1.070 139 A CA 0.248 52.276 52.037 -0.014 0.000 0.770 139 A CB 0.290 19.287 19.000 -0.006 0.000 1.008 139 A HN 0.899 nan 8.150 nan 0.000 0.497 140 L N 1.800 123.021 121.223 -0.005 0.000 2.349 140 L HA 0.140 4.480 4.340 0.001 0.000 0.275 140 L C 0.626 177.488 176.870 -0.014 0.000 1.115 140 L CA -0.472 54.362 54.840 -0.009 0.000 0.820 140 L CB 0.763 42.831 42.059 0.015 0.000 1.135 140 L HN 0.805 nan 8.230 nan 0.000 0.445 141 N N 2.577 121.254 118.700 -0.038 0.000 3.124 141 N HA 0.089 4.830 4.740 0.001 0.000 0.284 141 N C -0.902 174.620 175.510 0.020 0.000 1.209 141 N CA -0.133 52.897 53.050 -0.034 0.000 1.149 141 N CB -0.047 38.401 38.487 -0.065 0.000 1.434 141 N HN 0.681 nan 8.380 nan 0.000 0.529 142 T N -0.863 113.727 114.554 0.059 0.000 2.900 142 T HA 0.551 4.902 4.350 0.001 0.000 0.303 142 T C -3.158 171.619 174.700 0.127 0.000 1.142 142 T CA -1.783 60.366 62.100 0.081 0.000 1.007 142 T CB 2.314 71.226 68.868 0.074 0.000 1.156 142 T HN 0.020 nan 8.240 nan 0.000 0.490 143 P HA 0.246 nan 4.420 nan 0.000 0.271 143 P C -0.600 176.796 177.300 0.161 0.000 1.216 143 P CA -0.492 62.700 63.100 0.154 0.000 0.776 143 P CB 0.541 32.319 31.700 0.129 0.000 0.881 144 K N 2.823 123.301 120.400 0.131 0.000 2.765 144 K HA 0.113 4.434 4.320 0.001 0.000 0.246 144 K C 0.463 177.005 176.600 -0.096 0.000 1.254 144 K CA -0.245 56.019 56.287 -0.039 0.000 1.219 144 K CB -0.548 31.873 32.500 -0.131 0.000 1.747 144 K HN 0.305 nan 8.250 nan 0.000 0.372 145 D N 0.805 121.252 120.400 0.079 0.000 2.158 145 D HA -0.187 4.454 4.640 0.001 0.000 0.197 145 D C 1.654 177.998 176.300 0.073 0.000 0.995 145 D CA 1.369 55.427 54.000 0.096 0.000 0.846 145 D CB 0.099 40.980 40.800 0.135 0.000 0.941 145 D HN 0.557 nan 8.370 nan 0.000 0.456 146 H N -0.520 118.563 119.070 0.022 0.000 2.524 146 H HA 0.086 4.642 4.556 0.001 0.000 0.282 146 H C 2.029 177.346 175.328 -0.018 0.000 1.016 146 H CA 0.439 56.486 56.048 -0.001 0.000 1.270 146 H CB -0.234 29.512 29.762 -0.027 0.000 1.394 146 H HN 0.224 nan 8.280 nan 0.000 0.568 147 I N 0.292 120.604 120.570 -0.429 0.000 2.729 147 I HA 0.164 4.334 4.170 0.001 0.000 0.256 147 I C 1.674 177.868 176.117 0.128 0.000 1.115 147 I CA 0.560 61.689 61.300 -0.286 0.000 1.446 147 I CB -0.088 37.550 38.000 -0.603 0.000 1.176 147 I HN 0.460 nan 8.210 nan 0.000 0.446 148 G N 1.591 110.477 108.800 0.143 0.000 2.575 148 G HA2 -0.279 3.682 3.960 0.001 0.000 0.267 148 G HA3 -0.279 3.682 3.960 0.001 0.000 0.267 148 G C 0.161 175.311 174.900 0.417 0.000 1.264 148 G CA 0.245 45.493 45.100 0.247 0.000 0.935 148 G HN 0.503 nan 8.290 nan 0.000 0.568 149 T N -2.495 112.171 114.554 0.187 0.000 2.940 149 T HA 0.709 5.059 4.350 0.001 0.000 0.288 149 T C 0.179 174.435 174.700 -0.740 0.000 1.045 149 T CA -0.011 61.984 62.100 -0.175 0.000 1.018 149 T CB 2.207 71.035 68.868 -0.067 0.000 1.151 149 T HN 0.895 nan 8.240 nan 0.000 0.529 150 R N 1.021 120.710 120.500 -1.352 0.000 2.390 150 R HA 0.298 4.638 4.340 0.001 0.000 0.291 150 R C -0.447 175.490 176.300 -0.606 0.000 1.070 150 R CA -0.573 54.644 56.100 -1.472 0.000 1.014 150 R CB 0.380 29.868 30.300 -1.354 0.000 1.007 150 R HN 0.677 nan 8.270 nan 0.000 0.466 151 N N 4.987 123.443 118.700 -0.407 0.000 2.462 151 N HA 0.177 4.918 4.740 0.001 0.000 0.242 151 N C -2.120 173.289 175.510 -0.168 0.000 1.010 151 N CA -2.314 50.611 53.050 -0.207 0.000 0.939 151 N CB 1.695 40.115 38.487 -0.112 0.000 1.127 151 N HN 0.407 nan 8.380 nan 0.000 0.509 152 P HA -0.042 nan 4.420 nan 0.000 0.221 152 P C 0.706 177.973 177.300 -0.054 0.000 1.145 152 P CA 0.858 63.900 63.100 -0.096 0.000 0.795 152 P CB 0.357 32.009 31.700 -0.080 0.000 0.775 153 N N -0.735 117.935 118.700 -0.050 0.000 2.381 153 N HA -0.071 4.670 4.740 0.001 0.000 0.182 153 N C 0.927 176.428 175.510 -0.015 0.000 1.025 153 N CA 0.945 53.979 53.050 -0.027 0.000 0.888 153 N CB -0.253 38.219 38.487 -0.025 0.000 0.965 153 N HN 0.267 nan 8.380 nan 0.000 0.438 154 N N -0.142 118.547 118.700 -0.018 0.000 2.317 154 N HA 0.086 4.827 4.740 0.001 0.000 0.199 154 N C -0.468 175.059 175.510 0.029 0.000 1.145 154 N CA 0.119 53.173 53.050 0.007 0.000 0.882 154 N CB 0.677 39.173 38.487 0.015 0.000 1.113 154 N HN 0.082 nan 8.380 nan 0.000 0.486 155 N N 0.160 118.869 118.700 0.015 0.000 2.324 155 N HA 0.375 5.116 4.740 0.001 0.000 0.285 155 N C -1.161 174.368 175.510 0.031 0.000 1.076 155 N CA -0.329 52.758 53.050 0.062 0.000 0.864 155 N CB 2.919 41.507 38.487 0.169 0.000 1.632 155 N HN -0.006 nan 8.380 nan 0.000 0.478 156 A N 1.034 123.886 122.820 0.054 0.000 2.366 156 A HA 0.656 4.977 4.320 0.001 0.000 0.249 156 A C 0.511 178.136 177.584 0.068 0.000 1.084 156 A CA -0.328 51.737 52.037 0.047 0.000 0.794 156 A CB 0.142 19.172 19.000 0.050 0.000 1.034 156 A HN 0.703 nan 8.150 nan 0.000 0.491 157 A N 1.210 124.064 122.820 0.056 0.000 2.445 157 A HA 0.494 4.814 4.320 0.001 0.000 0.242 157 A C 0.696 178.332 177.584 0.088 0.000 1.075 157 A CA 0.239 52.319 52.037 0.072 0.000 0.777 157 A CB -0.373 18.681 19.000 0.089 0.000 1.013 157 A HN 0.843 nan 8.150 nan 0.000 0.493 158 T N 1.963 116.557 114.554 0.067 0.000 2.869 158 T HA 0.343 4.694 4.350 0.001 0.000 0.295 158 T C 0.311 175.142 174.700 0.218 0.000 0.987 158 T CA -0.309 61.852 62.100 0.102 0.000 1.109 158 T CB 0.738 69.615 68.868 0.014 0.000 0.932 158 T HN 0.434 nan 8.240 nan 0.000 0.518 159 V N 4.915 124.940 119.914 0.186 0.000 2.540 159 V HA 0.049 4.170 4.120 0.001 0.000 0.297 159 V C 0.728 176.963 176.094 0.235 0.000 1.024 159 V CA -0.237 62.173 62.300 0.183 0.000 1.105 159 V CB 0.234 32.130 31.823 0.122 0.000 0.938 159 V HN 0.703 nan 8.190 nan 0.000 0.482 160 L N 5.668 127.025 121.223 0.223 0.000 2.477 160 L HA 0.234 4.574 4.340 0.001 0.000 0.272 160 L C 0.215 177.114 176.870 0.048 0.000 1.157 160 L CA 0.579 55.489 54.840 0.117 0.000 0.889 160 L CB 0.424 42.539 42.059 0.095 0.000 1.158 160 L HN 0.776 nan 8.230 nan 0.000 0.473 161 Q N 4.153 123.941 119.800 -0.021 0.000 2.372 161 Q HA 0.591 4.931 4.340 0.001 0.000 0.273 161 Q C -1.655 174.290 176.000 -0.092 0.000 1.078 161 Q CA -0.758 55.032 55.803 -0.022 0.000 0.806 161 Q CB 2.114 30.856 28.738 0.007 0.000 1.332 161 Q HN 0.623 nan 8.270 nan 0.000 0.435 162 L N 3.563 124.746 121.223 -0.067 0.000 2.330 162 L HA 0.624 4.964 4.340 0.001 0.000 0.271 162 L C -2.148 174.680 176.870 -0.070 0.000 1.013 162 L CA -2.303 52.475 54.840 -0.104 0.000 0.816 162 L CB 1.579 43.590 42.059 -0.079 0.000 1.287 162 L HN 0.574 nan 8.230 nan 0.000 0.435 163 P HA -0.055 nan 4.420 nan 0.000 0.265 163 P C -0.899 176.382 177.300 -0.032 0.000 1.187 163 P CA -0.113 62.954 63.100 -0.054 0.000 0.766 163 P CB 0.366 32.028 31.700 -0.063 0.000 0.820 164 Q N 1.554 121.343 119.800 -0.018 0.000 2.286 164 Q HA 0.247 4.588 4.340 0.001 0.000 0.290 164 Q C 1.114 177.110 176.000 -0.008 0.000 1.049 164 Q CA 1.200 56.999 55.803 -0.007 0.000 0.923 164 Q CB -0.408 28.328 28.738 -0.003 0.000 1.183 164 Q HN 0.809 nan 8.270 nan 0.000 0.383 165 G N 2.582 111.382 108.800 -0.002 0.000 2.175 165 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 165 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 165 G C 0.063 174.963 174.900 -0.001 0.000 0.982 165 G CA 0.104 45.203 45.100 -0.002 0.000 0.641 165 G HN 0.645 nan 8.290 nan 0.000 0.527 166 T N 2.604 117.158 114.554 0.001 0.000 2.888 166 T HA 0.447 4.798 4.350 0.001 0.000 0.301 166 T C 0.818 175.540 174.700 0.036 0.000 1.001 166 T CA 0.905 63.016 62.100 0.019 0.000 1.147 166 T CB 0.986 69.861 68.868 0.012 0.000 0.931 166 T HN 0.272 nan 8.240 nan 0.000 0.541 167 T N 4.914 119.491 114.554 0.038 0.000 2.901 167 T HA 0.399 4.750 4.350 0.001 0.000 0.301 167 T C 0.138 174.798 174.700 -0.067 0.000 1.012 167 T CA -0.259 61.832 62.100 -0.014 0.000 1.135 167 T CB 0.151 68.999 68.868 -0.033 0.000 0.936 167 T HN 0.317 nan 8.240 nan 0.000 0.539 168 L N 4.121 125.254 121.223 -0.150 0.000 2.370 168 L HA 0.493 4.834 4.340 0.001 0.000 0.266 168 L C -2.108 174.596 176.870 -0.277 0.000 1.002 168 L CA -2.439 52.216 54.840 -0.308 0.000 0.818 168 L CB 2.037 43.969 42.059 -0.212 0.000 1.325 168 L HN 0.436 nan 8.230 nan 0.000 0.418 169 P HA 0.091 nan 4.420 nan 0.000 0.273 169 P C -0.939 176.340 177.300 -0.034 0.000 1.250 169 P CA -0.594 62.403 63.100 -0.172 0.000 0.793 169 P CB 0.465 32.052 31.700 -0.189 0.000 1.011 170 K N 0.432 120.806 120.400 -0.042 0.000 2.489 170 K HA 0.229 4.550 4.320 0.001 0.000 0.278 170 K C 1.084 177.630 176.600 -0.091 0.000 1.000 170 K CA 1.196 57.442 56.287 -0.068 0.000 1.012 170 K CB -0.599 31.874 32.500 -0.045 0.000 0.903 170 K HN 0.764 nan 8.250 nan 0.000 0.485 171 G N 2.757 111.421 108.800 -0.226 0.000 2.175 171 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 171 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 171 G C -0.376 174.197 174.900 -0.545 0.000 0.982 171 G CA -0.167 44.765 45.100 -0.280 0.000 0.641 171 G HN 0.475 nan 8.290 nan 0.000 0.527 172 F N -0.270 119.351 119.950 -0.548 0.000 2.522 172 F HA 0.797 5.324 4.527 0.001 0.000 0.324 172 F C -0.047 175.280 175.800 -0.787 0.000 1.077 172 F CA -1.100 56.627 58.000 -0.456 0.000 0.944 172 F CB 1.739 40.522 39.000 -0.361 0.000 1.175 172 F HN 0.024 nan 8.300 nan 0.000 0.468 173 Y N 1.121 121.559 120.300 0.230 0.000 2.396 173 Y HA 0.685 5.236 4.550 0.001 0.000 0.332 173 Y C -0.095 175.882 175.900 0.128 0.000 1.034 173 Y CA -1.192 56.985 58.100 0.129 0.000 1.057 173 Y CB 1.497 40.001 38.460 0.074 0.000 1.220 173 Y HN 0.721 nan 8.280 nan 0.000 0.440 174 A N 0.000 122.944 122.820 0.207 0.000 2.254 174 A HA 0.000 4.321 4.320 0.001 0.000 0.244 174 A CA 0.000 52.126 52.037 0.149 0.000 0.836 174 A CB 0.000 19.058 19.000 0.096 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486