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 3gqs_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRFLLKVLAG ANIGAEFHLD SGKTYIVGSD PQVADIVLSD MSISRQHAKI DATA SEQUENCE IIGNDNSVLI EDLGSKNGVI VEGRKIEHQS TLSANQVVAL GTTLFLLVDY DATA SEQUENCE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.489 174.600 -0.184 0.000 1.055 3 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 3 S CB 0.000 63.108 63.200 -0.153 0.000 0.593 4 R N 3.651 124.004 120.500 -0.244 0.000 2.288 4 R HA 0.549 4.889 4.340 -0.000 0.000 0.326 4 R C -1.640 174.566 176.300 -0.157 0.000 0.959 4 R CA -0.354 55.673 56.100 -0.122 0.000 0.834 4 R CB 0.309 30.561 30.300 -0.080 0.000 1.157 4 R HN 0.468 nan 8.270 nan 0.000 0.470 5 F N 5.067 125.112 119.950 0.158 0.000 2.420 5 F HA 0.418 4.944 4.527 -0.000 0.000 0.342 5 F C -0.322 175.557 175.800 0.132 0.000 1.113 5 F CA -0.626 57.443 58.000 0.114 0.000 1.059 5 F CB 1.333 40.366 39.000 0.055 0.000 1.128 5 F HN 0.262 nan 8.300 nan 0.000 0.475 6 L N 3.809 125.208 121.223 0.293 0.000 2.341 6 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 6 L C -1.150 175.814 176.870 0.156 0.000 1.009 6 L CA -0.816 54.136 54.840 0.187 0.000 0.819 6 L CB 1.748 43.912 42.059 0.174 0.000 1.323 6 L HN 0.402 nan 8.230 nan 0.000 0.425 7 L N 2.335 123.630 121.223 0.120 0.000 2.296 7 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 7 L C -0.376 176.602 176.870 0.179 0.000 1.023 7 L CA -0.158 54.766 54.840 0.141 0.000 0.812 7 L CB 1.082 43.209 42.059 0.112 0.000 1.223 7 L HN 0.536 nan 8.230 nan 0.000 0.421 8 K N 4.003 124.503 120.400 0.167 0.000 2.213 8 K HA 0.527 4.847 4.320 -0.000 0.000 0.270 8 K C -1.344 175.326 176.600 0.116 0.000 1.002 8 K CA -0.698 55.667 56.287 0.130 0.000 0.868 8 K CB 1.295 33.849 32.500 0.090 0.000 1.093 8 K HN 0.458 nan 8.250 nan 0.000 0.454 9 V N 6.672 126.619 119.914 0.055 0.000 2.389 9 V HA 0.166 4.286 4.120 -0.000 0.000 0.264 9 V C 0.197 176.200 176.094 -0.151 0.000 1.049 9 V CA -0.639 61.583 62.300 -0.131 0.000 0.932 9 V CB 0.395 32.150 31.823 -0.113 0.000 1.011 9 V HN 0.687 nan 8.190 nan 0.000 0.475 10 L N 4.749 125.851 121.223 -0.203 0.000 2.380 10 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 10 L C 0.467 177.249 176.870 -0.145 0.000 1.138 10 L CA 0.185 54.948 54.840 -0.129 0.000 0.832 10 L CB 0.728 42.726 42.059 -0.101 0.000 1.124 10 L HN 0.725 nan 8.230 nan 0.000 0.454 11 A N 1.792 124.558 122.820 -0.090 0.000 2.398 11 A HA 0.610 4.930 4.320 -0.000 0.000 0.301 11 A C 0.595 178.149 177.584 -0.051 0.000 1.041 11 A CA -0.118 51.873 52.037 -0.077 0.000 0.711 11 A CB 1.558 20.518 19.000 -0.067 0.000 1.240 11 A HN 0.826 nan 8.150 nan 0.000 0.420 12 G N 0.790 109.563 108.800 -0.045 0.000 2.551 12 G HA2 0.265 4.225 3.960 -0.000 0.000 0.216 12 G HA3 0.265 4.225 3.960 -0.000 0.000 0.216 12 G C 0.969 175.854 174.900 -0.024 0.000 1.137 12 G CA 1.234 46.315 45.100 -0.031 0.000 0.798 12 G HN 1.411 nan 8.290 nan 0.000 0.536 13 A N 0.579 123.383 122.820 -0.026 0.000 2.379 13 A HA 0.408 4.728 4.320 -0.000 0.000 0.236 13 A C 0.647 178.221 177.584 -0.018 0.000 1.272 13 A CA 0.234 52.259 52.037 -0.020 0.000 0.886 13 A CB -0.298 18.690 19.000 -0.021 0.000 0.962 13 A HN 0.556 nan 8.150 nan 0.000 0.504 14 N N -1.375 117.313 118.700 -0.019 0.000 3.836 14 N HA 0.079 4.819 4.740 -0.000 0.000 0.229 14 N C -1.317 174.184 175.510 -0.014 0.000 1.375 14 N CA -0.732 52.309 53.050 -0.015 0.000 0.838 14 N CB 0.090 38.568 38.487 -0.016 0.000 1.447 14 N HN -0.049 nan 8.380 nan 0.000 0.458 15 I N 1.276 121.841 120.570 -0.008 0.000 2.471 15 I HA 0.198 4.368 4.170 -0.000 0.000 0.294 15 I C 1.500 177.614 176.117 -0.005 0.000 1.123 15 I CA -0.144 61.154 61.300 -0.003 0.000 1.336 15 I CB -0.166 37.837 38.000 0.004 0.000 1.430 15 I HN 0.566 nan 8.210 nan 0.000 0.533 16 G N 5.032 113.826 108.800 -0.011 0.000 2.432 16 G HA2 0.390 4.350 3.960 -0.000 0.000 0.239 16 G HA3 0.390 4.350 3.960 -0.000 0.000 0.239 16 G C 0.215 175.121 174.900 0.010 0.000 1.291 16 G CA -0.404 44.687 45.100 -0.016 0.000 0.863 16 G HN 0.784 nan 8.290 nan 0.000 0.560 17 A N 1.705 124.535 122.820 0.017 0.000 2.322 17 A HA 0.623 4.943 4.320 -0.000 0.000 0.269 17 A C 0.295 177.931 177.584 0.086 0.000 1.094 17 A CA -0.347 51.720 52.037 0.049 0.000 0.807 17 A CB 0.752 19.778 19.000 0.043 0.000 1.047 17 A HN 0.702 nan 8.150 nan 0.000 0.487 18 E N 0.351 120.624 120.200 0.121 0.000 2.222 18 E HA 0.538 4.888 4.350 -0.000 0.000 0.267 18 E C -2.071 174.680 176.600 0.252 0.000 0.884 18 E CA -0.429 56.068 56.400 0.161 0.000 0.764 18 E CB 1.258 31.033 29.700 0.126 0.000 1.169 18 E HN 0.481 nan 8.360 nan 0.000 0.413 19 F N 4.021 124.007 119.950 0.059 0.000 2.477 19 F HA 0.233 4.760 4.527 0.000 0.000 0.335 19 F C -0.508 175.325 175.800 0.056 0.000 1.130 19 F CA -0.788 57.240 58.000 0.046 0.000 0.948 19 F CB 1.049 40.054 39.000 0.008 0.000 1.154 19 F HN 0.526 nan 8.300 nan 0.000 0.439 20 H N 6.788 125.554 119.070 -0.507 0.000 2.929 20 H HA 0.283 4.839 4.556 -0.000 0.000 0.317 20 H C -1.034 173.931 175.328 -0.606 0.000 1.031 20 H CA -0.178 55.619 56.048 -0.419 0.000 1.466 20 H CB 0.683 30.264 29.762 -0.302 0.000 1.482 20 H HN 0.602 nan 8.280 nan 0.000 0.561 21 L N 6.290 127.258 121.223 -0.426 0.000 2.264 21 L HA 0.155 4.495 4.340 -0.000 0.000 0.287 21 L C -0.147 176.566 176.870 -0.262 0.000 1.039 21 L CA -0.885 53.614 54.840 -0.568 0.000 0.829 21 L CB 1.058 42.879 42.059 -0.397 0.000 1.211 21 L HN 0.648 nan 8.230 nan 0.000 0.427 22 D N 1.526 121.821 120.400 -0.175 0.000 2.372 22 D HA 0.095 4.735 4.640 -0.000 0.000 0.243 22 D C 0.462 176.804 176.300 0.069 0.000 1.121 22 D CA 0.043 53.949 54.000 -0.156 0.000 0.898 22 D CB 1.293 42.026 40.800 -0.111 0.000 1.202 22 D HN 0.504 nan 8.370 nan 0.000 0.428 23 S N 0.105 115.860 115.700 0.092 0.000 2.562 23 S HA 0.387 4.857 4.470 -0.000 0.000 0.281 23 S C 1.358 176.001 174.600 0.072 0.000 1.333 23 S CA 0.034 58.306 58.200 0.119 0.000 1.052 23 S CB 1.086 64.368 63.200 0.136 0.000 0.884 23 S HN 0.823 nan 8.310 nan 0.000 0.506 24 G N 2.077 110.915 108.800 0.063 0.000 2.205 24 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 24 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 24 G C 0.002 174.907 174.900 0.008 0.000 0.980 24 G CA 0.565 45.683 45.100 0.030 0.000 0.632 24 G HN 0.826 nan 8.290 nan 0.000 0.533 25 K N 0.307 120.722 120.400 0.025 0.000 2.123 25 K HA 0.632 4.951 4.320 -0.000 0.000 0.248 25 K C -0.406 176.163 176.600 -0.052 0.000 0.969 25 K CA -0.322 55.927 56.287 -0.063 0.000 0.882 25 K CB 1.324 33.737 32.500 -0.145 0.000 1.080 25 K HN 0.071 nan 8.250 nan 0.000 0.441 26 T N 1.574 115.998 114.554 -0.218 0.000 2.823 26 T HA 0.446 4.796 4.350 -0.000 0.000 0.279 26 T C -1.286 173.212 174.700 -0.337 0.000 0.998 26 T CA -0.545 61.474 62.100 -0.135 0.000 0.994 26 T CB 0.352 69.163 68.868 -0.096 0.000 0.960 26 T HN 0.296 nan 8.240 nan 0.000 0.448 27 Y N 1.414 121.711 120.300 -0.005 0.000 2.442 27 Y HA 0.588 5.138 4.550 -0.000 0.000 0.344 27 Y C -0.172 175.723 175.900 -0.008 0.000 0.976 27 Y CA -1.105 57.004 58.100 0.014 0.000 1.040 27 Y CB 1.338 39.824 38.460 0.043 0.000 1.228 27 Y HN 0.482 nan 8.280 nan 0.000 0.451 28 I N 3.748 124.388 120.570 0.117 0.000 2.336 28 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 28 I C -0.752 175.400 176.117 0.058 0.000 0.991 28 I CA -0.744 60.593 61.300 0.061 0.000 1.227 28 I CB 1.126 39.146 38.000 0.032 0.000 1.366 28 I HN 0.276 nan 8.210 nan 0.000 0.466 29 V N 5.737 125.657 119.914 0.010 0.000 2.439 29 V HA 0.894 5.013 4.120 -0.000 0.000 0.282 29 V C 0.548 176.652 176.094 0.016 0.000 1.039 29 V CA -0.206 62.072 62.300 -0.038 0.000 0.913 29 V CB 0.849 32.538 31.823 -0.223 0.000 0.983 29 V HN 0.984 nan 8.190 nan 0.000 0.460 30 G N 2.492 111.314 108.800 0.038 0.000 2.488 30 G HA2 0.435 4.395 3.960 -0.000 0.000 0.301 30 G HA3 0.435 4.395 3.960 -0.000 0.000 0.301 30 G C 0.134 175.073 174.900 0.064 0.000 1.339 30 G CA 0.220 45.364 45.100 0.073 0.000 0.803 30 G HN 0.732 nan 8.290 nan 0.000 0.482 31 S N -1.431 114.309 115.700 0.067 0.000 2.535 31 S HA 0.211 4.681 4.470 -0.000 0.000 0.214 31 S C 0.180 174.801 174.600 0.035 0.000 0.980 31 S CA 0.648 58.878 58.200 0.051 0.000 0.907 31 S CB 0.429 63.662 63.200 0.055 0.000 0.790 31 S HN 0.501 nan 8.310 nan 0.000 0.510 32 D N 2.969 123.388 120.400 0.032 0.000 2.412 32 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 32 D C -1.858 174.451 176.300 0.015 0.000 1.093 32 D CA -2.419 51.593 54.000 0.021 0.000 0.850 32 D CB 1.871 42.683 40.800 0.019 0.000 1.046 32 D HN -0.001 nan 8.370 nan 0.000 0.507 33 P HA -0.104 nan 4.420 nan 0.000 0.226 33 P C 0.906 178.208 177.300 0.003 0.000 1.153 33 P CA 0.854 63.956 63.100 0.003 0.000 0.777 33 P CB 0.444 32.143 31.700 -0.001 0.000 0.794 34 Q N -0.314 119.488 119.800 0.004 0.000 2.311 34 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 34 Q C 1.712 177.714 176.000 0.003 0.000 0.954 34 Q CA 1.349 57.154 55.803 0.003 0.000 0.885 34 Q CB 0.074 28.813 28.738 0.002 0.000 0.963 34 Q HN 0.285 nan 8.270 nan 0.000 0.471 35 V N -5.060 114.857 119.914 0.006 0.000 3.398 35 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 35 V C 0.276 176.377 176.094 0.011 0.000 1.496 35 V CA -0.039 62.265 62.300 0.006 0.000 1.044 35 V CB 0.538 32.364 31.823 0.005 0.000 0.880 35 V HN 0.054 nan 8.190 nan 0.000 0.443 36 A N 0.230 123.059 122.820 0.015 0.000 2.337 36 A HA 0.732 5.052 4.320 -0.000 0.000 0.331 36 A C 0.275 177.874 177.584 0.025 0.000 1.137 36 A CA -0.022 52.030 52.037 0.024 0.000 0.807 36 A CB 1.290 20.309 19.000 0.030 0.000 1.250 36 A HN 0.220 nan 8.150 nan 0.000 0.468 37 D N 0.310 120.740 120.400 0.050 0.000 2.394 37 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 37 D C -0.068 176.256 176.300 0.040 0.000 0.990 37 D CA 1.129 55.174 54.000 0.075 0.000 0.902 37 D CB 0.401 41.306 40.800 0.176 0.000 1.038 37 D HN 0.486 nan 8.370 nan 0.000 0.499 38 I N 2.039 122.644 120.570 0.058 0.000 2.354 38 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 38 I C -0.763 175.373 176.117 0.032 0.000 1.007 38 I CA -0.539 60.769 61.300 0.014 0.000 1.167 38 I CB 2.118 40.151 38.000 0.054 0.000 1.320 38 I HN -0.363 nan 8.210 nan 0.000 0.458 39 V N 7.226 127.149 119.914 0.015 0.000 2.407 39 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 39 V C -0.317 175.803 176.094 0.042 0.000 1.018 39 V CA -0.582 61.735 62.300 0.029 0.000 0.842 39 V CB 1.912 33.737 31.823 0.004 0.000 0.996 39 V HN 0.420 nan 8.190 nan 0.000 0.426 40 L N 3.618 124.883 121.223 0.070 0.000 2.316 40 L HA 0.438 4.778 4.340 -0.000 0.000 0.280 40 L C 0.666 177.558 176.870 0.037 0.000 1.006 40 L CA 0.147 55.019 54.840 0.054 0.000 0.836 40 L CB 1.891 44.005 42.059 0.091 0.000 1.221 40 L HN 0.642 nan 8.230 nan 0.000 0.418 41 S N 2.109 117.820 115.700 0.018 0.000 4.069 41 S HA 0.031 4.501 4.470 -0.000 0.000 0.192 41 S C 0.056 174.663 174.600 0.012 0.000 1.441 41 S CA -0.313 57.896 58.200 0.016 0.000 0.994 41 S CB -0.532 62.673 63.200 0.009 0.000 1.456 41 S HN 0.552 nan 8.310 nan 0.000 0.458 42 D N 1.069 121.480 120.400 0.018 0.000 2.233 42 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 42 D C 1.069 177.385 176.300 0.026 0.000 1.074 42 D CA -0.568 53.440 54.000 0.013 0.000 0.838 42 D CB 0.956 41.759 40.800 0.004 0.000 1.124 42 D HN 0.177 nan 8.370 nan 0.000 0.475 43 M N 2.545 122.159 119.600 0.023 0.000 2.279 43 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 43 M C 1.864 178.189 176.300 0.043 0.000 1.062 43 M CA 2.293 57.611 55.300 0.029 0.000 1.099 43 M CB -1.519 31.093 32.600 0.020 0.000 1.394 43 M HN 0.608 nan 8.290 nan 0.000 0.426 44 S N -0.991 114.735 115.700 0.045 0.000 2.607 44 S HA 0.306 4.776 4.470 -0.000 0.000 0.224 44 S C 0.582 175.251 174.600 0.115 0.000 0.969 44 S CA -0.062 58.178 58.200 0.066 0.000 0.927 44 S CB -0.785 62.444 63.200 0.049 0.000 0.772 44 S HN 0.733 nan 8.310 nan 0.000 0.533 45 I N 2.597 123.228 120.570 0.102 0.000 2.336 45 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 45 I C 0.057 176.312 176.117 0.231 0.000 0.991 45 I CA -0.569 60.827 61.300 0.161 0.000 1.227 45 I CB 1.638 39.660 38.000 0.035 0.000 1.366 45 I HN 0.087 nan 8.210 nan 0.000 0.466 46 S N 5.761 121.706 115.700 0.409 0.000 2.584 46 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 46 S C 1.370 176.042 174.600 0.120 0.000 1.346 46 S CA -0.580 57.713 58.200 0.155 0.000 1.018 46 S CB 0.913 64.106 63.200 -0.011 0.000 0.899 46 S HN 0.576 nan 8.310 nan 0.000 0.542 47 R N 0.739 121.273 120.500 0.057 0.000 2.083 47 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 47 R C 0.224 176.551 176.300 0.045 0.000 1.137 47 R CA 1.252 57.377 56.100 0.042 0.000 0.951 47 R CB -0.116 30.197 30.300 0.021 0.000 0.851 47 R HN 0.651 nan 8.270 nan 0.000 0.434 48 Q N -0.591 119.229 119.800 0.033 0.000 2.363 48 Q HA 0.121 4.461 4.340 -0.000 0.000 0.265 48 Q C -0.423 175.598 176.000 0.036 0.000 1.032 48 Q CA -0.153 55.671 55.803 0.035 0.000 0.746 48 Q CB 2.063 30.807 28.738 0.010 0.000 1.237 48 Q HN 0.293 nan 8.270 nan 0.000 0.475 49 H N 1.882 120.940 119.070 -0.020 0.000 2.379 49 H HA 0.401 4.957 4.556 -0.000 0.000 0.308 49 H C -0.212 175.090 175.328 -0.043 0.000 1.047 49 H CA 0.951 56.983 56.048 -0.027 0.000 1.371 49 H CB 0.772 30.521 29.762 -0.021 0.000 1.449 49 H HN 0.615 nan 8.280 nan 0.000 0.564 50 A N -0.008 122.893 122.820 0.135 0.000 2.498 50 A HA 0.519 4.839 4.320 -0.000 0.000 0.298 50 A C -1.391 176.200 177.584 0.013 0.000 1.075 50 A CA -0.815 51.254 52.037 0.053 0.000 0.714 50 A CB 1.664 20.680 19.000 0.027 0.000 1.299 50 A HN 0.280 nan 8.150 nan 0.000 0.407 51 K N 1.686 122.088 120.400 0.003 0.000 2.345 51 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 51 K C -1.697 174.906 176.600 0.005 0.000 0.934 51 K CA -0.427 55.866 56.287 0.009 0.000 0.801 51 K CB 1.048 33.551 32.500 0.005 0.000 1.137 51 K HN 0.645 nan 8.250 nan 0.000 0.424 52 I N 6.208 126.797 120.570 0.032 0.000 2.382 52 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 52 I C -0.397 175.758 176.117 0.063 0.000 1.002 52 I CA -0.798 60.515 61.300 0.022 0.000 1.135 52 I CB 1.472 39.476 38.000 0.007 0.000 1.288 52 I HN 0.480 nan 8.210 nan 0.000 0.448 53 I N 7.227 127.803 120.570 0.010 0.000 2.355 53 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 53 I C -0.411 175.692 176.117 -0.024 0.000 0.999 53 I CA -0.734 60.573 61.300 0.012 0.000 1.163 53 I CB 2.105 40.101 38.000 -0.006 0.000 1.316 53 I HN 0.470 nan 8.210 nan 0.000 0.454 54 I N 5.936 126.511 120.570 0.010 0.000 2.336 54 I HA 0.612 4.782 4.170 -0.000 0.000 0.292 54 I C 0.649 176.773 176.117 0.011 0.000 0.991 54 I CA 0.340 61.619 61.300 -0.036 0.000 1.227 54 I CB 1.300 39.300 38.000 0.001 0.000 1.366 54 I HN 0.548 nan 8.210 nan 0.000 0.466 55 G N 4.928 113.728 108.800 0.001 0.000 2.570 55 G HA2 0.089 4.049 3.960 -0.000 0.000 0.276 55 G HA3 0.089 4.049 3.960 -0.000 0.000 0.276 55 G C 0.112 175.059 174.900 0.078 0.000 1.346 55 G CA -0.546 44.576 45.100 0.037 0.000 1.034 55 G HN 0.769 nan 8.290 nan 0.000 0.512 56 N N 0.483 119.224 118.700 0.070 0.000 2.610 56 N HA 0.158 4.898 4.740 -0.000 0.000 0.309 56 N C -0.614 174.943 175.510 0.078 0.000 1.536 56 N CA 0.068 53.162 53.050 0.073 0.000 0.954 56 N CB 0.980 39.496 38.487 0.048 0.000 1.310 56 N HN 0.613 nan 8.380 nan 0.000 0.502 57 D N -1.979 118.486 120.400 0.108 0.000 2.559 57 D HA 0.004 4.644 4.640 -0.000 0.000 0.431 57 D C 0.142 176.519 176.300 0.129 0.000 1.221 57 D CA -0.310 53.747 54.000 0.095 0.000 1.007 57 D CB -0.714 40.127 40.800 0.068 0.000 1.539 57 D HN 0.054 nan 8.370 nan 0.000 0.407 58 N N -0.124 118.709 118.700 0.221 0.000 2.869 58 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 58 N C -1.268 174.464 175.510 0.370 0.000 1.104 58 N CA 1.084 54.326 53.050 0.320 0.000 0.760 58 N CB -1.248 37.323 38.487 0.139 0.000 1.108 58 N HN 0.557 nan 8.380 nan 0.000 0.555 59 S N -1.190 114.650 115.700 0.234 0.000 2.513 59 S HA 0.836 5.306 4.470 -0.000 0.000 0.299 59 S C -0.518 173.983 174.600 -0.166 0.000 1.087 59 S CA -0.287 57.938 58.200 0.041 0.000 1.012 59 S CB 2.578 65.798 63.200 0.033 0.000 1.044 59 S HN 0.260 nan 8.310 nan 0.000 0.485 60 V N 3.555 123.316 119.914 -0.254 0.000 2.686 60 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 60 V C -0.809 175.187 176.094 -0.165 0.000 1.065 60 V CA -0.667 61.439 62.300 -0.324 0.000 0.894 60 V CB 1.614 33.082 31.823 -0.591 0.000 1.004 60 V HN 0.955 nan 8.190 nan 0.000 0.424 61 L N 4.823 125.977 121.223 -0.115 0.000 2.342 61 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 61 L C -0.763 176.073 176.870 -0.057 0.000 1.008 61 L CA -0.621 54.180 54.840 -0.065 0.000 0.818 61 L CB 2.398 44.435 42.059 -0.037 0.000 1.296 61 L HN 0.574 nan 8.230 nan 0.000 0.427 62 I N 1.722 122.268 120.570 -0.039 0.000 2.478 62 I HA 0.346 4.515 4.170 -0.000 0.000 0.287 62 I C -0.943 175.166 176.117 -0.012 0.000 1.042 62 I CA -0.117 61.163 61.300 -0.033 0.000 1.067 62 I CB 1.966 39.939 38.000 -0.044 0.000 1.233 62 I HN 0.674 nan 8.210 nan 0.000 0.431 63 E N 5.599 125.795 120.200 -0.008 0.000 2.171 63 E HA 0.187 4.537 4.350 -0.000 0.000 0.271 63 E C -1.344 175.251 176.600 -0.007 0.000 0.916 63 E CA -0.791 55.609 56.400 0.001 0.000 0.774 63 E CB 1.465 31.169 29.700 0.005 0.000 1.128 63 E HN 0.522 nan 8.360 nan 0.000 0.403 64 D N 4.046 124.433 120.400 -0.021 0.000 2.343 64 D HA 0.067 4.707 4.640 -0.000 0.000 0.255 64 D C -0.049 176.201 176.300 -0.084 0.000 1.187 64 D CA 0.007 53.974 54.000 -0.054 0.000 0.875 64 D CB 0.650 41.402 40.800 -0.080 0.000 1.136 64 D HN 0.419 nan 8.370 nan 0.000 0.469 65 L N 3.745 124.914 121.223 -0.090 0.000 3.035 65 L HA 0.318 4.658 4.340 -0.000 0.000 0.232 65 L C 1.473 178.270 176.870 -0.120 0.000 1.341 65 L CA -0.342 54.446 54.840 -0.087 0.000 1.177 65 L CB -0.239 41.786 42.059 -0.057 0.000 1.555 65 L HN 0.742 nan 8.230 nan 0.000 0.473 66 G N 0.400 109.113 108.800 -0.144 0.000 2.198 66 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 66 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 66 G C 0.381 175.181 174.900 -0.167 0.000 1.025 66 G CA 0.463 45.478 45.100 -0.142 0.000 0.769 66 G HN 0.591 nan 8.290 nan 0.000 0.507 67 S N -1.298 114.251 115.700 -0.251 0.000 2.564 67 S HA 0.643 5.113 4.470 -0.000 0.000 0.278 67 S C 1.646 176.105 174.600 -0.235 0.000 1.333 67 S CA 0.864 58.834 58.200 -0.383 0.000 1.048 67 S CB 1.675 64.326 63.200 -0.915 0.000 0.900 67 S HN 1.563 nan 8.310 nan 0.000 0.505 68 K N 2.743 123.043 120.400 -0.167 0.000 2.009 68 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 68 K C 1.586 178.164 176.600 -0.037 0.000 1.049 68 K CA 2.101 58.344 56.287 -0.072 0.000 0.929 68 K CB -1.420 31.061 32.500 -0.031 0.000 0.714 68 K HN 0.789 nan 8.250 nan 0.000 0.440 69 N N -0.288 118.414 118.700 0.003 0.000 2.412 69 N HA 0.187 4.927 4.740 -0.000 0.000 0.184 69 N C 0.974 176.534 175.510 0.082 0.000 1.101 69 N CA 0.891 53.984 53.050 0.072 0.000 0.881 69 N CB 0.435 39.014 38.487 0.152 0.000 0.969 69 N HN 0.780 nan 8.380 nan 0.000 0.459 70 G N -0.051 108.764 108.800 0.024 0.000 2.828 70 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.463 70 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.463 70 G C -0.890 174.108 174.900 0.164 0.000 1.394 70 G CA -0.516 44.604 45.100 0.033 0.000 0.862 70 G HN 0.050 nan 8.290 nan 0.000 0.540 71 V N 0.698 120.668 119.914 0.094 0.000 2.448 71 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 71 V C 0.520 176.649 176.094 0.058 0.000 1.025 71 V CA -0.523 61.837 62.300 0.100 0.000 0.859 71 V CB 1.568 33.431 31.823 0.067 0.000 0.988 71 V HN 0.665 nan 8.190 nan 0.000 0.431 72 I N 5.308 125.912 120.570 0.058 0.000 2.382 72 I HA 0.430 4.600 4.170 -0.000 0.000 0.285 72 I C -0.685 175.456 176.117 0.040 0.000 1.007 72 I CA -0.692 60.635 61.300 0.044 0.000 1.142 72 I CB 1.935 39.963 38.000 0.047 0.000 1.289 72 I HN 0.266 nan 8.210 nan 0.000 0.453 73 V N 5.870 125.802 119.914 0.030 0.000 2.347 73 V HA 0.232 4.352 4.120 -0.000 0.000 0.280 73 V C 0.398 176.507 176.094 0.025 0.000 1.021 73 V CA -0.412 61.903 62.300 0.026 0.000 0.847 73 V CB 1.040 32.872 31.823 0.016 0.000 0.990 73 V HN 0.843 nan 8.190 nan 0.000 0.444 74 E N 4.416 124.633 120.200 0.028 0.000 2.297 74 E HA -0.232 4.118 4.350 -0.000 0.000 0.228 74 E C 1.125 177.738 176.600 0.021 0.000 1.213 74 E CA 1.510 57.924 56.400 0.023 0.000 0.712 74 E CB -1.316 28.395 29.700 0.020 0.000 1.202 74 E HN 1.551 nan 8.360 nan 0.000 0.376 75 G N -2.511 106.303 108.800 0.023 0.000 2.225 75 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 75 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 75 G C 0.403 175.315 174.900 0.021 0.000 0.988 75 G CA 0.631 45.743 45.100 0.020 0.000 0.625 75 G HN 1.121 nan 8.290 nan 0.000 0.527 76 R N 0.371 120.884 120.500 0.021 0.000 2.393 76 R HA 0.819 5.159 4.340 -0.000 0.000 0.315 76 R C 0.110 176.424 176.300 0.023 0.000 0.952 76 R CA 0.221 56.334 56.100 0.020 0.000 0.842 76 R CB 0.653 30.964 30.300 0.018 0.000 1.163 76 R HN 0.994 nan 8.270 nan 0.000 0.450 77 K N 4.021 124.435 120.400 0.023 0.000 2.382 77 K HA 0.165 4.485 4.320 -0.000 0.000 0.286 77 K C 0.400 177.013 176.600 0.022 0.000 1.062 77 K CA -0.110 56.191 56.287 0.024 0.000 1.000 77 K CB -0.148 32.364 32.500 0.021 0.000 0.954 77 K HN 0.687 nan 8.250 nan 0.000 0.470 78 I N 0.124 120.708 120.570 0.022 0.000 2.720 78 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 78 I C -0.723 175.410 176.117 0.028 0.000 1.090 78 I CA -0.649 60.666 61.300 0.026 0.000 1.384 78 I CB 1.474 39.488 38.000 0.024 0.000 1.420 78 I HN 0.365 nan 8.210 nan 0.000 0.575 79 E N 3.036 123.271 120.200 0.058 0.000 2.073 79 E HA 0.289 4.639 4.350 -0.000 0.000 0.269 79 E C -0.302 176.420 176.600 0.204 0.000 0.917 79 E CA -0.248 56.221 56.400 0.115 0.000 0.757 79 E CB 0.553 30.343 29.700 0.149 0.000 1.111 79 E HN 1.020 nan 8.360 nan 0.000 0.410 80 H N 0.487 119.552 119.070 -0.009 0.000 4.642 80 H HA -0.262 4.294 4.556 -0.000 0.000 0.072 80 H C 0.638 175.959 175.328 -0.011 0.000 0.606 80 H CA 2.081 58.123 56.048 -0.011 0.000 1.026 80 H CB -0.607 29.149 29.762 -0.011 0.000 0.752 80 H HN 0.551 nan 8.280 nan 0.000 0.823 81 Q N 0.550 120.430 119.800 0.133 0.000 2.345 81 Q HA 0.609 4.949 4.340 -0.000 0.000 0.275 81 Q C -1.440 174.582 176.000 0.036 0.000 1.063 81 Q CA -0.084 55.755 55.803 0.059 0.000 0.819 81 Q CB 2.757 31.524 28.738 0.048 0.000 1.356 81 Q HN 0.379 nan 8.270 nan 0.000 0.418 82 S N 1.042 116.752 115.700 0.015 0.000 2.588 82 S HA 0.594 5.064 4.470 -0.000 0.000 0.275 82 S C -0.846 173.749 174.600 -0.009 0.000 1.130 82 S CA -0.201 58.003 58.200 0.007 0.000 0.855 82 S CB 1.609 64.815 63.200 0.010 0.000 1.116 82 S HN 0.732 nan 8.310 nan 0.000 0.472 83 T N 1.438 115.985 114.554 -0.010 0.000 2.900 83 T HA 0.510 4.860 4.350 -0.000 0.000 0.307 83 T C -0.353 174.330 174.700 -0.028 0.000 1.065 83 T CA -0.349 61.737 62.100 -0.022 0.000 1.105 83 T CB 0.497 69.358 68.868 -0.012 0.000 0.979 83 T HN 0.570 nan 8.240 nan 0.000 0.544 84 L N 2.551 123.743 121.223 -0.052 0.000 2.409 84 L HA 0.640 4.980 4.340 -0.000 0.000 0.272 84 L C -0.222 176.617 176.870 -0.051 0.000 0.980 84 L CA -0.157 54.652 54.840 -0.051 0.000 0.826 84 L CB 2.094 44.107 42.059 -0.077 0.000 1.268 84 L HN 1.122 nan 8.230 nan 0.000 0.407 85 S N 3.185 118.885 115.700 0.000 0.000 2.715 85 S HA 0.928 5.398 4.470 -0.000 0.000 0.307 85 S C -0.077 174.574 174.600 0.085 0.000 1.119 85 S CA -0.509 57.721 58.200 0.051 0.000 0.937 85 S CB 1.285 64.516 63.200 0.052 0.000 1.150 85 S HN 1.050 nan 8.310 nan 0.000 0.521 86 A N 1.480 124.383 122.820 0.137 0.000 2.584 86 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 86 A C 0.821 178.432 177.584 0.045 0.000 1.043 86 A CA 0.298 52.396 52.037 0.103 0.000 0.756 86 A CB -1.133 17.899 19.000 0.053 0.000 0.963 86 A HN 1.098 nan 8.150 nan 0.000 0.511 87 N N -0.514 118.206 118.700 0.033 0.000 2.965 87 N HA -0.146 4.594 4.740 -0.000 0.000 0.232 87 N C -0.152 175.373 175.510 0.025 0.000 0.913 87 N CA 1.711 54.770 53.050 0.015 0.000 0.981 87 N CB -1.336 37.150 38.487 -0.002 0.000 1.077 87 N HN 0.911 nan 8.380 nan 0.000 0.589 88 Q N 0.339 120.159 119.800 0.035 0.000 2.259 88 Q HA 0.545 4.885 4.340 -0.000 0.000 0.246 88 Q C -0.117 175.909 176.000 0.044 0.000 0.920 88 Q CA -0.303 55.520 55.803 0.033 0.000 0.895 88 Q CB 1.827 30.581 28.738 0.027 0.000 1.220 88 Q HN -0.009 nan 8.270 nan 0.000 0.439 89 V N 2.583 122.523 119.914 0.044 0.000 2.435 89 V HA 0.358 4.478 4.120 -0.000 0.000 0.290 89 V C -0.389 175.746 176.094 0.069 0.000 1.030 89 V CA -0.640 61.697 62.300 0.061 0.000 0.881 89 V CB 1.814 33.665 31.823 0.046 0.000 0.983 89 V HN 0.482 nan 8.190 nan 0.000 0.445 90 V N 3.747 123.726 119.914 0.110 0.000 2.448 90 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 90 V C 0.270 176.472 176.094 0.179 0.000 1.025 90 V CA -0.610 61.754 62.300 0.107 0.000 0.859 90 V CB 1.702 33.559 31.823 0.056 0.000 0.988 90 V HN 0.967 nan 8.190 nan 0.000 0.431 91 A N 6.376 129.267 122.820 0.118 0.000 2.271 91 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 91 A C -0.745 176.891 177.584 0.087 0.000 1.245 91 A CA -0.422 51.685 52.037 0.117 0.000 0.857 91 A CB 0.384 19.424 19.000 0.066 0.000 1.175 91 A HN 0.819 nan 8.150 nan 0.000 0.512 92 L N 3.783 125.059 121.223 0.089 0.000 2.316 92 L HA 0.580 4.920 4.340 -0.000 0.000 0.280 92 L C 1.149 177.959 176.870 -0.100 0.000 1.006 92 L CA 0.049 54.798 54.840 -0.151 0.000 0.836 92 L CB 0.943 42.759 42.059 -0.404 0.000 1.221 92 L HN 1.186 nan 8.230 nan 0.000 0.418 93 G N 2.766 111.557 108.800 -0.014 0.000 2.583 93 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.292 93 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.292 93 G C 0.754 175.667 174.900 0.022 0.000 1.203 93 G CA 0.607 45.729 45.100 0.036 0.000 0.987 93 G HN 0.731 nan 8.290 nan 0.000 0.554 94 T N -1.855 112.703 114.554 0.008 0.000 3.107 94 T HA 0.454 4.804 4.350 -0.000 0.000 0.249 94 T C 0.912 175.589 174.700 -0.039 0.000 1.096 94 T CA 1.483 63.578 62.100 -0.008 0.000 1.012 94 T CB -0.007 68.855 68.868 -0.011 0.000 0.977 94 T HN 0.750 nan 8.240 nan 0.000 0.527 95 T N 2.571 117.098 114.554 -0.045 0.000 2.875 95 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 95 T C -0.424 174.180 174.700 -0.160 0.000 0.995 95 T CA -0.594 61.408 62.100 -0.164 0.000 1.060 95 T CB 1.284 70.003 68.868 -0.250 0.000 0.967 95 T HN 0.235 nan 8.240 nan 0.000 0.476 96 L N 3.066 124.101 121.223 -0.312 0.000 2.334 96 L HA 0.679 5.019 4.340 -0.000 0.000 0.276 96 L C -1.030 175.629 176.870 -0.352 0.000 1.014 96 L CA -0.834 53.910 54.840 -0.159 0.000 0.815 96 L CB 1.234 43.243 42.059 -0.083 0.000 1.268 96 L HN 0.601 nan 8.230 nan 0.000 0.428 97 F N 2.604 122.545 119.950 -0.015 0.000 2.588 97 F HA 0.613 5.140 4.527 0.000 0.000 0.314 97 F C -0.577 175.225 175.800 0.003 0.000 1.069 97 F CA -0.930 57.067 58.000 -0.005 0.000 0.931 97 F CB 2.126 41.120 39.000 -0.009 0.000 1.260 97 F HN 0.151 nan 8.300 nan 0.000 0.465 98 L N 2.957 124.296 121.223 0.194 0.000 2.356 98 L HA 0.616 4.956 4.340 -0.000 0.000 0.277 98 L C -1.483 175.458 176.870 0.119 0.000 0.996 98 L CA -0.807 54.104 54.840 0.118 0.000 0.822 98 L CB 1.556 43.660 42.059 0.075 0.000 1.256 98 L HN 0.577 nan 8.230 nan 0.000 0.413 99 L N 6.244 127.524 121.223 0.095 0.000 2.315 99 L HA 0.494 4.834 4.340 -0.000 0.000 0.283 99 L C -0.790 176.149 176.870 0.115 0.000 1.089 99 L CA 0.290 55.194 54.840 0.106 0.000 0.833 99 L CB 0.963 43.070 42.059 0.079 0.000 1.170 99 L HN 0.452 nan 8.230 nan 0.000 0.442 100 V N 4.545 124.540 119.914 0.135 0.000 2.472 100 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 100 V C -0.589 175.550 176.094 0.074 0.000 1.037 100 V CA -0.613 61.723 62.300 0.060 0.000 0.908 100 V CB 1.712 33.580 31.823 0.075 0.000 0.985 100 V HN 0.758 nan 8.190 nan 0.000 0.454 101 D N 2.784 123.097 120.400 -0.146 0.000 2.620 101 D HA 0.328 4.968 4.640 -0.000 0.000 0.252 101 D C -1.463 174.552 176.300 -0.474 0.000 1.207 101 D CA -0.430 53.385 54.000 -0.309 0.000 0.884 101 D CB 1.179 41.826 40.800 -0.255 0.000 1.262 101 D HN 0.386 nan 8.370 nan 0.000 0.552 102 Y N 1.959 122.123 120.300 -0.225 0.000 2.454 102 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 102 Y C 0.881 176.659 175.900 -0.204 0.000 0.970 102 Y CA -0.630 57.368 58.100 -0.170 0.000 1.204 102 Y CB 1.225 39.603 38.460 -0.136 0.000 1.122 102 Y HN 0.416 nan 8.280 nan 0.000 0.514 103 A N 0.000 122.766 122.820 -0.089 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 103 A CB 0.000 18.940 19.000 -0.101 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486