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 1ox8_1_B DATA FIRST_RESID 5 DATA SEQUENCE QLTPRRPYLL RAFYEWLLDN QLTPHLVVDV TLPGVQVPXE YARDGQIVLN DATA SEQUENCE IAPRAVGNLE LANDEVRFNA RFGGIPRQVS VPLAAVLAIY ARENGAGTXF DATA SEQUENCE EPEAAYD 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.976 176.000 -0.039 0.000 1.003 5 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 5 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 6 L N 3.439 124.633 121.223 -0.048 0.000 2.375 6 L HA 0.601 4.942 4.340 0.002 0.000 0.271 6 L C 0.500 177.330 176.870 -0.067 0.000 1.107 6 L CA -0.479 54.328 54.840 -0.055 0.000 0.806 6 L CB 1.102 43.125 42.059 -0.061 0.000 1.146 6 L HN 0.306 nan 8.230 nan 0.000 0.447 7 T N -0.023 114.496 114.554 -0.058 0.000 2.855 7 T HA 0.209 4.560 4.350 0.002 0.000 0.314 7 T C -1.991 172.661 174.700 -0.080 0.000 1.077 7 T CA -1.165 60.904 62.100 -0.051 0.000 1.095 7 T CB 0.273 69.144 68.868 0.005 0.000 0.987 7 T HN 0.452 nan 8.240 nan 0.000 0.546 8 P HA 0.234 nan 4.420 nan 0.000 0.274 8 P C 0.329 177.634 177.300 0.009 0.000 1.246 8 P CA -0.722 62.293 63.100 -0.143 0.000 0.795 8 P CB 0.853 32.307 31.700 -0.410 0.000 1.006 9 R N 1.182 121.699 120.500 0.028 0.000 2.308 9 R HA 0.149 4.490 4.340 0.002 0.000 0.202 9 R C 1.978 178.409 176.300 0.218 0.000 0.898 9 R CA -0.248 55.910 56.100 0.096 0.000 1.046 9 R CB -0.277 30.034 30.300 0.019 0.000 1.026 9 R HN 0.257 nan 8.270 nan 0.000 0.512 10 R N 2.069 122.660 120.500 0.151 0.000 2.113 10 R HA -0.097 4.244 4.340 0.002 0.000 0.244 10 R C -0.629 175.598 176.300 -0.121 0.000 1.142 10 R CA 2.275 58.360 56.100 -0.025 0.000 0.953 10 R CB -0.988 29.294 30.300 -0.029 0.000 0.860 10 R HN 0.261 nan 8.270 nan 0.000 0.438 11 P HA -0.168 nan 4.420 nan 0.000 0.218 11 P C 0.689 177.941 177.300 -0.081 0.000 1.149 11 P CA 1.506 64.542 63.100 -0.107 0.000 0.817 11 P CB -0.184 31.435 31.700 -0.135 0.000 0.785 12 Y N 0.067 120.380 120.300 0.021 0.000 2.200 12 Y HA -0.063 4.488 4.550 0.002 0.000 0.290 12 Y C 2.762 178.741 175.900 0.132 0.000 1.137 12 Y CA 0.886 59.025 58.100 0.065 0.000 1.163 12 Y CB -1.499 36.995 38.460 0.057 0.000 0.988 12 Y HN -0.203 nan 8.280 nan 0.000 0.518 13 L N -0.941 120.488 121.223 0.343 0.000 2.093 13 L HA -0.191 4.151 4.340 0.002 0.000 0.208 13 L C 2.345 179.560 176.870 0.575 0.000 1.085 13 L CA 0.743 55.864 54.840 0.468 0.000 0.755 13 L CB -0.581 41.802 42.059 0.541 0.000 0.904 13 L HN 0.264 nan 8.230 nan 0.000 0.435 14 L N 0.025 121.444 121.223 0.327 0.000 2.017 14 L HA -0.180 4.161 4.340 0.002 0.000 0.208 14 L C 2.714 179.781 176.870 0.329 0.000 1.073 14 L CA 1.705 56.745 54.840 0.333 0.000 0.745 14 L CB -0.507 41.528 42.059 -0.040 0.000 0.894 14 L HN 0.076 nan 8.230 nan 0.000 0.432 15 R N -0.546 120.074 120.500 0.200 0.000 2.096 15 R HA -0.096 4.246 4.340 0.002 0.000 0.235 15 R C 2.225 178.696 176.300 0.285 0.000 1.127 15 R CA 1.256 57.474 56.100 0.195 0.000 0.968 15 R CB -0.609 29.734 30.300 0.073 0.000 0.861 15 R HN 0.555 nan 8.270 nan 0.000 0.440 16 A N 0.537 123.519 122.820 0.270 0.000 1.873 16 A HA -0.129 4.193 4.320 0.002 0.000 0.215 16 A C 1.895 179.599 177.584 0.200 0.000 1.186 16 A CA 1.094 53.243 52.037 0.187 0.000 0.616 16 A CB -0.573 18.487 19.000 0.100 0.000 0.823 16 A HN 0.193 nan 8.150 nan 0.000 0.442 17 F N -1.824 118.276 119.950 0.249 0.000 2.186 17 F HA -0.116 4.413 4.527 0.004 0.000 0.299 17 F C 2.175 178.196 175.800 0.369 0.000 1.090 17 F CA 1.579 59.763 58.000 0.305 0.000 1.307 17 F CB -0.615 38.525 39.000 0.234 0.000 1.019 17 F HN 0.427 nan 8.300 nan 0.000 0.489 18 Y N 1.367 121.887 120.300 0.367 0.000 2.070 18 Y HA -0.256 4.295 4.550 0.002 0.000 0.280 18 Y C 2.435 178.445 175.900 0.183 0.000 1.148 18 Y CA 1.875 60.117 58.100 0.236 0.000 1.125 18 Y CB -0.495 38.064 38.460 0.164 0.000 0.975 18 Y HN -0.074 nan 8.280 nan 0.000 0.492 19 E N -0.509 119.801 120.200 0.183 0.000 2.058 19 E HA -0.279 4.073 4.350 0.002 0.000 0.194 19 E C 1.968 178.600 176.600 0.053 0.000 0.997 19 E CA 1.519 57.949 56.400 0.050 0.000 0.801 19 E CB -1.225 28.554 29.700 0.133 0.000 0.746 19 E HN 0.748 nan 8.360 nan 0.000 0.450 20 W N 1.768 123.034 121.300 -0.058 0.000 2.318 20 W HA -0.194 4.467 4.660 0.002 0.000 0.313 20 W C 2.084 178.563 176.519 -0.066 0.000 1.221 20 W CA 1.620 58.915 57.345 -0.084 0.000 1.266 20 W CB -0.603 28.763 29.460 -0.156 0.000 1.150 20 W HN -0.000 nan 8.180 nan 0.000 0.496 21 L N -0.227 120.987 121.223 -0.015 0.000 2.017 21 L HA -0.258 4.083 4.340 0.002 0.000 0.208 21 L C 2.482 179.183 176.870 -0.281 0.000 1.073 21 L CA 1.075 55.777 54.840 -0.231 0.000 0.745 21 L CB -1.169 40.888 42.059 -0.003 0.000 0.894 21 L HN 0.037 nan 8.230 nan 0.000 0.432 22 L N -0.244 120.816 121.223 -0.272 0.000 2.079 22 L HA -0.243 4.099 4.340 0.002 0.000 0.210 22 L C 2.055 178.801 176.870 -0.206 0.000 1.081 22 L CA 1.696 56.375 54.840 -0.269 0.000 0.752 22 L CB -0.741 41.113 42.059 -0.342 0.000 0.896 22 L HN 0.237 nan 8.230 nan 0.000 0.433 23 D N -1.023 119.258 120.400 -0.198 0.000 2.269 23 D HA -0.084 4.558 4.640 0.002 0.000 0.208 23 D C 1.301 177.471 176.300 -0.217 0.000 0.963 23 D CA 0.675 54.576 54.000 -0.165 0.000 0.864 23 D CB -0.175 40.559 40.800 -0.109 0.000 0.936 23 D HN 0.356 nan 8.370 nan 0.000 0.505 24 N N 0.880 119.380 118.700 -0.333 0.000 2.313 24 N HA 0.002 4.743 4.740 0.002 0.000 0.207 24 N C -0.329 175.036 175.510 -0.241 0.000 1.141 24 N CA 0.058 52.902 53.050 -0.344 0.000 0.830 24 N CB 0.465 38.602 38.487 -0.583 0.000 1.008 24 N HN 0.171 nan 8.380 nan 0.000 0.481 25 Q N 0.204 119.888 119.800 -0.193 0.000 2.451 25 Q HA -0.168 4.174 4.340 0.002 0.000 0.305 25 Q C -0.792 175.125 176.000 -0.138 0.000 1.345 25 Q CA 0.644 56.362 55.803 -0.142 0.000 0.854 25 Q CB -1.462 27.210 28.738 -0.110 0.000 1.162 25 Q HN 0.442 nan 8.270 nan 0.000 0.440 26 L N -0.676 120.450 121.223 -0.161 0.000 2.313 26 L HA 0.581 4.922 4.340 0.002 0.000 0.268 26 L C 0.455 177.277 176.870 -0.080 0.000 1.010 26 L CA -1.021 53.744 54.840 -0.125 0.000 0.814 26 L CB 1.829 43.794 42.059 -0.157 0.000 1.304 26 L HN -0.064 nan 8.230 nan 0.000 0.441 27 T N 2.195 116.733 114.554 -0.027 0.000 2.832 27 T HA 0.285 4.636 4.350 0.002 0.000 0.313 27 T C -2.511 172.291 174.700 0.171 0.000 1.035 27 T CA -1.253 60.882 62.100 0.058 0.000 0.950 27 T CB 0.559 69.485 68.868 0.096 0.000 0.984 27 T HN 0.294 nan 8.240 nan 0.000 0.486 28 P HA 0.218 nan 4.420 nan 0.000 0.276 28 P C -0.872 176.674 177.300 0.410 0.000 1.243 28 P CA -0.343 62.919 63.100 0.271 0.000 0.768 28 P CB 0.535 32.379 31.700 0.239 0.000 0.856 29 H N 1.978 121.128 119.070 0.132 0.000 2.505 29 H HA 0.422 4.980 4.556 0.002 0.000 0.338 29 H C -0.313 175.091 175.328 0.127 0.000 1.057 29 H CA -0.773 55.349 56.048 0.122 0.000 1.202 29 H CB 1.129 30.968 29.762 0.129 0.000 1.466 29 H HN 0.268 nan 8.280 nan 0.000 0.499 30 L N 4.193 125.513 121.223 0.161 0.000 2.290 30 L HA 0.347 4.689 4.340 0.002 0.000 0.284 30 L C -0.803 176.150 176.870 0.137 0.000 1.078 30 L CA -0.376 54.548 54.840 0.139 0.000 0.815 30 L CB 0.717 42.849 42.059 0.121 0.000 1.162 30 L HN 0.414 nan 8.230 nan 0.000 0.435 31 V N 6.249 126.233 119.914 0.116 0.000 2.350 31 V HA 0.451 4.572 4.120 0.002 0.000 0.276 31 V C -0.137 176.010 176.094 0.089 0.000 1.028 31 V CA -0.561 61.811 62.300 0.120 0.000 0.860 31 V CB 1.383 33.288 31.823 0.137 0.000 0.990 31 V HN 0.524 nan 8.190 nan 0.000 0.453 32 V N 3.532 123.491 119.914 0.075 0.000 2.628 32 V HA 0.418 4.539 4.120 0.002 0.000 0.306 32 V C -0.447 175.667 176.094 0.033 0.000 1.045 32 V CA -0.694 61.631 62.300 0.042 0.000 0.905 32 V CB 2.289 34.129 31.823 0.028 0.000 0.997 32 V HN 0.945 nan 8.190 nan 0.000 0.436 33 D N 2.541 122.949 120.400 0.014 0.000 2.428 33 D HA 0.244 4.886 4.640 0.002 0.000 0.221 33 D C 0.823 177.120 176.300 -0.006 0.000 1.123 33 D CA -0.409 53.597 54.000 0.010 0.000 0.869 33 D CB 1.486 42.290 40.800 0.008 0.000 1.032 33 D HN 0.358 nan 8.370 nan 0.000 0.506 34 V N 1.482 121.394 119.914 -0.003 0.000 3.444 34 V HA -0.022 4.099 4.120 0.002 0.000 0.271 34 V C 1.591 177.675 176.094 -0.016 0.000 1.188 34 V CA 0.963 63.254 62.300 -0.015 0.000 1.168 34 V CB -0.863 30.951 31.823 -0.014 0.000 0.810 34 V HN 0.452 nan 8.190 nan 0.000 0.500 35 T N 1.350 115.898 114.554 -0.010 0.000 2.904 35 T HA 0.214 4.566 4.350 0.002 0.000 0.267 35 T C 0.916 175.608 174.700 -0.013 0.000 1.059 35 T CA 0.686 62.780 62.100 -0.009 0.000 1.137 35 T CB -0.286 68.581 68.868 -0.002 0.000 0.879 35 T HN 0.423 nan 8.240 nan 0.000 0.467 36 L N 2.598 123.811 121.223 -0.018 0.000 2.476 36 L HA 0.237 4.578 4.340 0.002 0.000 0.264 36 L C -1.698 175.156 176.870 -0.027 0.000 1.224 36 L CA -1.805 53.022 54.840 -0.022 0.000 0.821 36 L CB -0.366 41.673 42.059 -0.032 0.000 1.101 36 L HN 0.060 nan 8.230 nan 0.000 0.488 37 P HA 0.105 nan 4.420 nan 0.000 0.276 37 P C 0.562 177.841 177.300 -0.036 0.000 1.261 37 P CA 0.227 63.312 63.100 -0.026 0.000 0.800 37 P CB 1.047 32.736 31.700 -0.018 0.000 1.066 38 G N -0.448 108.331 108.800 -0.036 0.000 2.220 38 G HA2 -0.237 3.725 3.960 0.002 0.000 0.269 38 G HA3 -0.237 3.725 3.960 0.002 0.000 0.269 38 G C 0.098 174.963 174.900 -0.058 0.000 0.977 38 G CA 0.220 45.294 45.100 -0.045 0.000 0.634 38 G HN 0.540 nan 8.290 nan 0.000 0.539 39 V N 1.390 121.269 119.914 -0.058 0.000 2.446 39 V HA 0.333 4.454 4.120 0.002 0.000 0.276 39 V C 0.568 176.616 176.094 -0.077 0.000 1.030 39 V CA 0.634 62.893 62.300 -0.069 0.000 1.033 39 V CB 1.246 33.034 31.823 -0.059 0.000 0.993 39 V HN 0.458 nan 8.190 nan 0.000 0.477 40 Q N 4.258 123.998 119.800 -0.100 0.000 2.508 40 Q HA 0.575 4.917 4.340 0.002 0.000 0.247 40 Q C -0.635 175.273 176.000 -0.154 0.000 1.047 40 Q CA -0.305 55.431 55.803 -0.112 0.000 0.783 40 Q CB 1.954 30.627 28.738 -0.108 0.000 1.172 40 Q HN 0.784 nan 8.270 nan 0.000 0.515 41 V N -0.897 118.932 119.914 -0.141 0.000 3.160 41 V HA 0.747 4.868 4.120 0.002 0.000 0.310 41 V C -2.478 173.507 176.094 -0.181 0.000 1.181 41 V CA -2.036 60.152 62.300 -0.186 0.000 1.047 41 V CB 1.329 33.067 31.823 -0.141 0.000 1.068 41 V HN 0.456 nan 8.190 nan 0.000 0.441 45 Y N 0.768 121.045 120.300 -0.038 0.000 2.458 45 Y HA 0.579 5.130 4.550 0.002 0.000 0.254 45 Y C 1.018 176.916 175.900 -0.003 0.000 1.120 45 Y CA -0.029 58.067 58.100 -0.006 0.000 1.282 45 Y CB 0.580 39.041 38.460 0.002 0.000 1.109 45 Y HN 0.034 nan 8.280 nan 0.000 0.526 46 A N 2.331 125.200 122.820 0.081 0.000 2.477 46 A HA 0.543 4.864 4.320 0.002 0.000 0.246 46 A C 0.259 177.863 177.584 0.033 0.000 1.078 46 A CA -0.276 51.793 52.037 0.053 0.000 0.770 46 A CB -0.103 18.908 19.000 0.019 0.000 1.011 46 A HN 0.505 nan 8.150 nan 0.000 0.494 47 R N 1.331 121.856 120.500 0.041 0.000 2.548 47 R HA 0.570 4.911 4.340 0.002 0.000 0.280 47 R C -1.396 174.922 176.300 0.030 0.000 1.061 47 R CA -0.663 55.455 56.100 0.030 0.000 0.915 47 R CB 1.082 31.403 30.300 0.036 0.000 1.210 47 R HN 0.457 nan 8.270 nan 0.000 0.442 48 D N 1.728 122.140 120.400 0.020 0.000 3.017 48 D HA -0.144 4.498 4.640 0.002 0.000 0.220 48 D C 0.914 177.227 176.300 0.021 0.000 1.141 48 D CA 2.129 56.141 54.000 0.020 0.000 0.848 48 D CB -1.221 39.594 40.800 0.024 0.000 1.102 48 D HN 1.205 nan 8.370 nan 0.000 0.427 49 G N -0.165 108.645 108.800 0.017 0.000 2.159 49 G HA2 -0.311 3.650 3.960 0.002 0.000 0.256 49 G HA3 -0.311 3.650 3.960 0.002 0.000 0.256 49 G C 0.104 175.017 174.900 0.022 0.000 0.977 49 G CA 1.067 46.176 45.100 0.015 0.000 0.652 49 G HN 0.844 nan 8.290 nan 0.000 0.531 50 Q N -0.894 118.926 119.800 0.033 0.000 2.421 50 Q HA 0.832 5.173 4.340 0.002 0.000 0.280 50 Q C -1.170 174.864 176.000 0.057 0.000 1.085 50 Q CA -1.295 54.535 55.803 0.044 0.000 0.807 50 Q CB 2.399 31.170 28.738 0.055 0.000 1.405 50 Q HN 0.631 nan 8.270 nan 0.000 0.419 51 I N 1.694 122.301 120.570 0.063 0.000 2.730 51 I HA 0.535 4.707 4.170 0.002 0.000 0.298 51 I C -1.541 174.635 176.117 0.098 0.000 1.089 51 I CA -1.300 60.048 61.300 0.080 0.000 1.041 51 I CB 2.417 40.453 38.000 0.060 0.000 1.235 51 I HN 0.617 nan 8.210 nan 0.000 0.423 52 V N 7.804 127.790 119.914 0.120 0.000 2.334 52 V HA 0.402 4.523 4.120 0.002 0.000 0.281 52 V C -0.195 175.958 176.094 0.098 0.000 1.016 52 V CA -0.460 61.926 62.300 0.144 0.000 0.832 52 V CB 1.238 33.180 31.823 0.199 0.000 0.999 52 V HN 0.473 nan 8.190 nan 0.000 0.439 53 L N 4.465 125.731 121.223 0.071 0.000 2.282 53 L HA 0.515 4.857 4.340 0.002 0.000 0.288 53 L C 0.358 177.109 176.870 -0.198 0.000 1.033 53 L CA -0.471 54.386 54.840 0.028 0.000 0.807 53 L CB 1.538 43.716 42.059 0.198 0.000 1.209 53 L HN 0.556 nan 8.230 nan 0.000 0.423 54 N N 4.422 122.876 118.700 -0.410 0.000 2.470 54 N HA 0.139 4.881 4.740 0.002 0.000 0.268 54 N C 0.080 175.370 175.510 -0.367 0.000 1.136 54 N CA -0.087 52.540 53.050 -0.705 0.000 0.961 54 N CB 0.972 39.124 38.487 -0.559 0.000 1.067 54 N HN 0.642 nan 8.380 nan 0.000 0.468 55 I N 0.394 120.819 120.570 -0.241 0.000 3.833 55 I HA 0.480 4.651 4.170 0.002 0.000 0.328 55 I C 0.470 176.569 176.117 -0.031 0.000 1.554 55 I CA -0.879 60.266 61.300 -0.258 0.000 1.116 55 I CB 0.352 38.225 38.000 -0.212 0.000 1.182 55 I HN 0.291 nan 8.210 nan 0.000 0.459 56 A N 2.291 125.100 122.820 -0.018 0.000 2.483 56 A HA 0.345 4.667 4.320 0.002 0.000 0.238 56 A C -1.292 176.292 177.584 -0.000 0.000 1.070 56 A CA -0.693 51.361 52.037 0.028 0.000 0.770 56 A CB -0.204 18.796 19.000 -0.000 0.000 1.008 56 A HN 0.222 nan 8.150 nan 0.000 0.497 57 P HA -0.213 nan 4.420 nan 0.000 0.216 57 P C 1.757 179.043 177.300 -0.023 0.000 1.154 57 P CA 1.203 64.316 63.100 0.022 0.000 0.865 57 P CB 0.065 31.780 31.700 0.024 0.000 0.789 58 R N 0.186 120.666 120.500 -0.033 0.000 2.061 58 R HA -0.024 4.318 4.340 0.002 0.000 0.230 58 R C 2.040 178.299 176.300 -0.069 0.000 1.140 58 R CA 2.111 58.185 56.100 -0.044 0.000 0.940 58 R CB -1.405 28.872 30.300 -0.039 0.000 0.839 58 R HN 0.084 nan 8.270 nan 0.000 0.429 59 A N 0.426 123.191 122.820 -0.092 0.000 2.225 59 A HA 0.065 4.387 4.320 0.002 0.000 0.215 59 A C 0.735 178.208 177.584 -0.185 0.000 1.164 59 A CA 0.668 52.621 52.037 -0.140 0.000 0.710 59 A CB 0.093 18.999 19.000 -0.156 0.000 0.780 59 A HN 0.125 nan 8.150 nan 0.000 0.473 60 V N -2.669 117.142 119.914 -0.171 0.000 3.181 60 V HA 0.708 4.830 4.120 0.002 0.000 0.308 60 V C 0.218 176.271 176.094 -0.069 0.000 1.214 60 V CA -0.187 62.002 62.300 -0.184 0.000 1.053 60 V CB 2.176 33.705 31.823 -0.490 0.000 1.069 60 V HN 0.382 nan 8.190 nan 0.000 0.441 61 G N 0.221 109.033 108.800 0.020 0.000 2.563 61 G HA2 0.523 4.484 3.960 0.002 0.000 0.302 61 G HA3 0.523 4.484 3.960 0.002 0.000 0.302 61 G C -0.073 174.879 174.900 0.086 0.000 1.301 61 G CA -0.196 44.928 45.100 0.041 0.000 0.965 61 G HN 0.970 nan 8.290 nan 0.000 0.480 62 N N -1.643 117.090 118.700 0.056 0.000 2.708 62 N HA -0.185 4.556 4.740 0.002 0.000 0.251 62 N C 0.307 175.862 175.510 0.074 0.000 1.123 62 N CA 0.645 53.730 53.050 0.059 0.000 0.739 62 N CB -1.189 37.335 38.487 0.061 0.000 1.113 62 N HN 0.719 nan 8.380 nan 0.000 0.561 63 L N 1.242 122.505 121.223 0.067 0.000 2.640 63 L HA 0.063 4.405 4.340 0.002 0.000 0.280 63 L C 0.063 176.939 176.870 0.009 0.000 1.229 63 L CA 1.063 55.934 54.840 0.051 0.000 0.919 63 L CB 0.127 42.154 42.059 -0.053 0.000 1.168 63 L HN 0.175 nan 8.230 nan 0.000 0.496 64 E N 6.133 126.342 120.200 0.015 0.000 2.325 64 E HA 0.253 4.605 4.350 0.002 0.000 0.248 64 E C -0.944 175.624 176.600 -0.054 0.000 0.912 64 E CA -0.327 56.059 56.400 -0.023 0.000 0.782 64 E CB 0.987 30.681 29.700 -0.009 0.000 1.264 64 E HN 0.572 nan 8.360 nan 0.000 0.417 65 L N 3.156 124.315 121.223 -0.106 0.000 2.422 65 L HA 0.372 4.714 4.340 0.002 0.000 0.256 65 L C 0.495 177.292 176.870 -0.121 0.000 1.202 65 L CA -0.330 54.429 54.840 -0.134 0.000 1.119 65 L CB -0.082 41.856 42.059 -0.202 0.000 1.383 65 L HN 0.461 nan 8.230 nan 0.000 0.411 66 A N 1.113 123.874 122.820 -0.099 0.000 2.249 66 A HA 0.328 4.650 4.320 0.002 0.000 0.281 66 A C 0.946 178.458 177.584 -0.120 0.000 1.127 66 A CA -0.451 51.525 52.037 -0.103 0.000 0.833 66 A CB 0.434 19.394 19.000 -0.068 0.000 1.140 66 A HN 0.541 nan 8.150 nan 0.000 0.502 67 N N 0.230 118.863 118.700 -0.112 0.000 2.300 67 N HA -0.102 4.640 4.740 0.002 0.000 0.179 67 N C 1.078 176.577 175.510 -0.019 0.000 1.016 67 N CA 1.501 54.502 53.050 -0.081 0.000 0.876 67 N CB -0.153 38.304 38.487 -0.050 0.000 0.979 67 N HN 0.791 nan 8.380 nan 0.000 0.432 68 D N -0.347 120.039 120.400 -0.024 0.000 2.149 68 D HA 0.013 4.654 4.640 0.002 0.000 0.206 68 D C 0.299 176.575 176.300 -0.041 0.000 0.967 68 D CA 0.928 54.922 54.000 -0.010 0.000 0.848 68 D CB 0.152 40.947 40.800 -0.008 0.000 0.998 68 D HN 0.162 nan 8.370 nan 0.000 0.474 69 E N -0.874 119.293 120.200 -0.056 0.000 2.413 69 E HA 0.486 4.838 4.350 0.002 0.000 0.277 69 E C -1.582 174.978 176.600 -0.067 0.000 0.958 69 E CA -0.883 55.476 56.400 -0.069 0.000 0.779 69 E CB 3.384 33.047 29.700 -0.062 0.000 1.278 69 E HN -0.206 nan 8.360 nan 0.000 0.456 70 V N 2.477 122.353 119.914 -0.062 0.000 2.350 70 V HA 0.436 4.557 4.120 0.002 0.000 0.276 70 V C -0.311 175.778 176.094 -0.009 0.000 1.028 70 V CA -0.241 62.046 62.300 -0.022 0.000 0.860 70 V CB 0.891 32.717 31.823 0.006 0.000 0.990 70 V HN 0.500 nan 8.190 nan 0.000 0.453 71 R N 4.693 125.205 120.500 0.020 0.000 2.807 71 R HA 0.888 5.229 4.340 0.002 0.000 0.276 71 R C -1.192 175.187 176.300 0.132 0.000 0.979 71 R CA -0.544 55.539 56.100 -0.029 0.000 0.928 71 R CB 2.547 32.821 30.300 -0.045 0.000 1.191 71 R HN 0.689 nan 8.270 nan 0.000 0.471 72 F N -1.217 118.723 119.950 -0.015 0.000 2.878 72 F HA 0.358 4.887 4.527 0.002 0.000 0.322 72 F C -2.150 173.667 175.800 0.027 0.000 1.154 72 F CA -1.302 56.697 58.000 -0.002 0.000 0.896 72 F CB 1.075 40.070 39.000 -0.007 0.000 1.313 72 F HN 0.549 nan 8.300 nan 0.000 0.451 73 N N 1.768 120.685 118.700 0.361 0.000 2.284 73 N HA 0.855 5.596 4.740 0.002 0.000 0.289 73 N C -1.688 174.015 175.510 0.322 0.000 1.179 73 N CA -0.507 52.682 53.050 0.231 0.000 0.774 73 N CB 2.718 41.269 38.487 0.106 0.000 1.548 73 N HN 1.489 nan 8.380 nan 0.000 0.473 74 A N 1.071 124.047 122.820 0.259 0.000 2.566 74 A HA 0.556 4.878 4.320 0.002 0.000 0.290 74 A C -1.358 176.211 177.584 -0.026 0.000 1.071 74 A CA -0.828 51.250 52.037 0.067 0.000 0.658 74 A CB 1.276 20.261 19.000 -0.025 0.000 1.285 74 A HN 0.679 nan 8.150 nan 0.000 0.427 75 R N -0.133 120.255 120.500 -0.187 0.000 2.254 75 R HA 0.618 4.960 4.340 0.002 0.000 0.318 75 R C -1.688 174.406 176.300 -0.343 0.000 1.031 75 R CA 0.218 56.240 56.100 -0.129 0.000 0.905 75 R CB 0.535 30.791 30.300 -0.073 0.000 1.050 75 R HN 0.493 nan 8.270 nan 0.000 0.456 76 F N 0.696 120.681 119.950 0.058 0.000 2.507 76 F HA 0.326 4.854 4.527 0.003 0.000 0.325 76 F C 1.147 177.026 175.800 0.132 0.000 1.116 76 F CA -0.645 57.408 58.000 0.090 0.000 0.930 76 F CB 2.376 41.459 39.000 0.138 0.000 1.146 76 F HN 0.762 nan 8.300 nan 0.000 0.447 77 G N 1.785 110.765 108.800 0.301 0.000 2.321 77 G HA2 0.012 3.973 3.960 0.002 0.000 0.287 77 G HA3 0.012 3.973 3.960 0.002 0.000 0.287 77 G C 1.173 176.150 174.900 0.128 0.000 1.018 77 G CA 0.713 45.938 45.100 0.209 0.000 0.855 77 G HN 1.890 nan 8.290 nan 0.000 0.507 78 G N -1.853 107.001 108.800 0.090 0.000 2.184 78 G HA2 -0.262 3.699 3.960 0.002 0.000 0.264 78 G HA3 -0.262 3.699 3.960 0.002 0.000 0.264 78 G C 0.349 175.287 174.900 0.064 0.000 0.975 78 G CA 0.617 45.750 45.100 0.056 0.000 0.642 78 G HN 1.196 nan 8.290 nan 0.000 0.536 79 I N 1.458 122.089 120.570 0.102 0.000 2.359 79 I HA 0.348 4.519 4.170 0.002 0.000 0.294 79 I C -2.182 174.006 176.117 0.118 0.000 0.987 79 I CA -3.097 58.263 61.300 0.099 0.000 1.225 79 I CB 1.184 39.249 38.000 0.108 0.000 1.366 79 I HN -0.188 nan 8.210 nan 0.000 0.466 80 P HA 0.208 nan 4.420 nan 0.000 0.267 80 P C -0.535 176.835 177.300 0.116 0.000 1.205 80 P CA -0.081 63.070 63.100 0.086 0.000 0.765 80 P CB 0.568 32.300 31.700 0.053 0.000 0.828 81 R N 2.736 123.336 120.500 0.166 0.000 2.686 81 R HA 0.350 4.692 4.340 0.002 0.000 0.283 81 R C -0.429 175.924 176.300 0.087 0.000 0.978 81 R CA -0.730 55.460 56.100 0.150 0.000 0.897 81 R CB 1.989 32.444 30.300 0.259 0.000 1.192 81 R HN 0.525 nan 8.270 nan 0.000 0.457 82 Q N 1.616 121.414 119.800 -0.003 0.000 2.325 82 Q HA 0.426 4.768 4.340 0.002 0.000 0.262 82 Q C -0.482 175.410 176.000 -0.182 0.000 0.968 82 Q CA -0.708 55.051 55.803 -0.072 0.000 0.877 82 Q CB 2.483 31.190 28.738 -0.051 0.000 1.253 82 Q HN 0.210 nan 8.270 nan 0.000 0.448 83 V N 1.968 121.655 119.914 -0.378 0.000 2.472 83 V HA 0.450 4.572 4.120 0.002 0.000 0.290 83 V C -0.241 175.586 176.094 -0.445 0.000 1.037 83 V CA -0.397 61.575 62.300 -0.547 0.000 0.908 83 V CB 1.817 32.946 31.823 -1.156 0.000 0.985 83 V HN 0.722 nan 8.190 nan 0.000 0.454 84 S N 3.142 118.669 115.700 -0.289 0.000 2.672 84 S HA 0.633 5.104 4.470 0.002 0.000 0.291 84 S C -0.817 173.693 174.600 -0.149 0.000 1.145 84 S CA -0.530 57.556 58.200 -0.190 0.000 1.013 84 S CB 1.831 64.952 63.200 -0.132 0.000 1.017 84 S HN 0.433 nan 8.310 nan 0.000 0.487 85 V N 4.654 124.496 119.914 -0.121 0.000 2.409 85 V HA 0.399 4.520 4.120 0.002 0.000 0.290 85 V C -2.588 173.446 176.094 -0.100 0.000 1.017 85 V CA -2.165 60.077 62.300 -0.096 0.000 0.841 85 V CB 1.491 33.273 31.823 -0.067 0.000 1.003 85 V HN 0.550 nan 8.190 nan 0.000 0.426 86 P HA 0.095 nan 4.420 nan 0.000 0.267 86 P C 0.978 178.162 177.300 -0.194 0.000 1.200 86 P CA -0.154 62.872 63.100 -0.122 0.000 0.772 86 P CB 0.695 32.331 31.700 -0.107 0.000 0.855 87 L N 2.504 123.585 121.223 -0.237 0.000 2.127 87 L HA -0.213 4.129 4.340 0.002 0.000 0.211 87 L C 2.172 178.632 176.870 -0.683 0.000 1.089 87 L CA 2.249 56.862 54.840 -0.378 0.000 0.757 87 L CB -1.861 40.024 42.059 -0.289 0.000 0.899 87 L HN 0.424 nan 8.230 nan 0.000 0.434 88 A N -0.220 122.123 122.820 -0.795 0.000 1.948 88 A HA -0.177 4.144 4.320 0.002 0.000 0.220 88 A C 2.226 179.572 177.584 -0.396 0.000 1.177 88 A CA 1.781 53.319 52.037 -0.831 0.000 0.636 88 A CB -0.507 18.283 19.000 -0.349 0.000 0.815 88 A HN 0.421 nan 8.150 nan 0.000 0.449 89 A N -0.818 121.846 122.820 -0.259 0.000 2.278 89 A HA 0.441 4.762 4.320 0.002 0.000 0.212 89 A C 0.521 178.042 177.584 -0.105 0.000 1.213 89 A CA 0.103 52.056 52.037 -0.139 0.000 0.840 89 A CB -0.315 18.626 19.000 -0.098 0.000 0.866 89 A HN 0.245 nan 8.150 nan 0.000 0.489 90 V N 1.302 121.122 119.914 -0.155 0.000 2.389 90 V HA 0.090 4.211 4.120 0.002 0.000 0.264 90 V C 1.216 177.346 176.094 0.060 0.000 1.049 90 V CA -0.245 62.017 62.300 -0.064 0.000 0.932 90 V CB 0.839 32.568 31.823 -0.157 0.000 1.011 90 V HN 0.388 nan 8.190 nan 0.000 0.475 91 L N 4.571 125.856 121.223 0.104 0.000 2.102 91 L HA 0.458 4.799 4.340 0.002 0.000 0.202 91 L C 0.984 177.933 176.870 0.132 0.000 1.076 91 L CA 1.722 56.635 54.840 0.122 0.000 0.761 91 L CB -0.415 41.688 42.059 0.073 0.000 0.921 91 L HN 0.837 nan 8.230 nan 0.000 0.444 92 A N -1.591 121.257 122.820 0.046 0.000 2.566 92 A HA 0.571 4.893 4.320 0.002 0.000 0.290 92 A C -1.652 175.750 177.584 -0.303 0.000 1.071 92 A CA -0.399 51.428 52.037 -0.351 0.000 0.658 92 A CB 0.754 19.369 19.000 -0.642 0.000 1.285 92 A HN -0.046 nan 8.150 nan 0.000 0.427 93 I N 0.806 121.036 120.570 -0.567 0.000 2.439 93 I HA 0.710 4.882 4.170 0.002 0.000 0.285 93 I C -1.911 174.001 176.117 -0.341 0.000 1.021 93 I CA -0.499 60.663 61.300 -0.231 0.000 1.091 93 I CB 0.865 38.913 38.000 0.079 0.000 1.242 93 I HN 0.618 nan 8.210 nan 0.000 0.439 94 Y N 5.247 125.608 120.300 0.102 0.000 2.562 94 Y HA 0.750 5.301 4.550 0.002 0.000 0.343 94 Y C 0.369 176.322 175.900 0.089 0.000 1.025 94 Y CA -0.968 57.182 58.100 0.083 0.000 1.082 94 Y CB 1.837 40.318 38.460 0.035 0.000 1.264 94 Y HN 0.563 nan 8.280 nan 0.000 0.478 95 A N 1.824 124.783 122.820 0.231 0.000 2.331 95 A HA 0.384 4.705 4.320 0.002 0.000 0.283 95 A C 1.395 178.947 177.584 -0.052 0.000 1.142 95 A CA -0.549 51.533 52.037 0.075 0.000 0.812 95 A CB 0.483 19.503 19.000 0.034 0.000 1.074 95 A HN 1.002 nan 8.150 nan 0.000 0.497 96 R N 1.079 121.438 120.500 -0.235 0.000 2.081 96 R HA -0.157 4.185 4.340 0.002 0.000 0.235 96 R C 1.761 177.953 176.300 -0.180 0.000 1.131 96 R CA 2.028 57.894 56.100 -0.390 0.000 0.960 96 R CB -0.071 29.866 30.300 -0.606 0.000 0.856 96 R HN 0.930 nan 8.270 nan 0.000 0.436 97 E N 1.287 121.416 120.200 -0.118 0.000 1.999 97 E HA -0.204 4.148 4.350 0.002 0.000 0.194 97 E C 1.472 178.034 176.600 -0.062 0.000 0.995 97 E CA 1.807 58.160 56.400 -0.079 0.000 0.825 97 E CB -0.902 28.758 29.700 -0.067 0.000 0.777 97 E HN 0.544 nan 8.360 nan 0.000 0.459 98 N N 0.377 119.048 118.700 -0.049 0.000 2.207 98 N HA 0.038 4.779 4.740 0.002 0.000 0.182 98 N C 1.533 177.029 175.510 -0.023 0.000 1.020 98 N CA 1.719 54.752 53.050 -0.030 0.000 0.858 98 N CB -0.168 38.308 38.487 -0.018 0.000 0.991 98 N HN 0.514 nan 8.380 nan 0.000 0.427 99 G N -1.246 107.551 108.800 -0.004 0.000 2.211 99 G HA2 -0.071 3.890 3.960 0.002 0.000 0.201 99 G HA3 -0.071 3.890 3.960 0.002 0.000 0.201 99 G C 0.226 175.202 174.900 0.127 0.000 0.997 99 G CA -0.019 45.075 45.100 -0.010 0.000 0.652 99 G HN 0.733 nan 8.290 nan 0.000 0.500 100 A N 0.115 123.037 122.820 0.169 0.000 2.555 100 A HA 0.697 5.018 4.320 0.002 0.000 0.233 100 A C 1.402 179.260 177.584 0.456 0.000 1.060 100 A CA 2.198 54.424 52.037 0.316 0.000 0.759 100 A CB 0.208 19.390 19.000 0.303 0.000 0.995 100 A HN 2.424 nan 8.150 nan 0.000 0.506 101 G N -0.955 108.150 108.800 0.509 0.000 2.439 101 G HA2 0.549 4.510 3.960 0.002 0.000 0.186 101 G HA3 0.549 4.510 3.960 0.002 0.000 0.186 101 G C -0.290 174.586 174.900 -0.040 0.000 1.260 101 G CA 0.734 46.044 45.100 0.351 0.000 1.020 101 G HN 2.038 nan 8.290 nan 0.000 0.470 105 E N 3.643 123.947 120.200 0.173 0.000 2.398 105 E HA 0.225 4.576 4.350 0.002 0.000 0.263 105 E C -2.250 174.441 176.600 0.151 0.000 1.046 105 E CA -1.484 54.987 56.400 0.119 0.000 0.908 105 E CB 0.164 29.916 29.700 0.087 0.000 0.963 105 E HN 0.174 nan 8.360 nan 0.000 0.431 106 P HA 0.143 nan 4.420 nan 0.000 0.271 106 P C -0.678 176.685 177.300 0.105 0.000 1.218 106 P CA 0.035 63.214 63.100 0.132 0.000 0.780 106 P CB 0.951 32.707 31.700 0.092 0.000 0.901 107 E N 0.254 120.520 120.200 0.110 0.000 2.293 107 E HA 0.414 4.765 4.350 0.002 0.000 0.270 107 E C 0.753 177.303 176.600 -0.083 0.000 0.879 107 E CA -0.905 55.478 56.400 -0.027 0.000 0.756 107 E CB 2.009 31.622 29.700 -0.144 0.000 1.208 107 E HN 0.337 nan 8.360 nan 0.000 0.428 108 A N 2.282 125.047 122.820 -0.091 0.000 1.903 108 A HA -0.282 4.039 4.320 0.002 0.000 0.219 108 A C 2.125 179.639 177.584 -0.117 0.000 1.191 108 A CA 2.498 54.489 52.037 -0.077 0.000 0.638 108 A CB -0.845 18.115 19.000 -0.067 0.000 0.823 108 A HN 0.699 nan 8.150 nan 0.000 0.451 109 A N -1.813 120.860 122.820 -0.246 0.000 2.076 109 A HA -0.111 4.211 4.320 0.002 0.000 0.220 109 A C 1.598 179.069 177.584 -0.189 0.000 1.160 109 A CA 1.250 53.118 52.037 -0.281 0.000 0.653 109 A CB -0.755 17.982 19.000 -0.439 0.000 0.801 109 A HN 0.709 nan 8.150 nan 0.000 0.455 110 Y N 0.357 120.655 120.300 -0.002 0.000 2.645 110 Y HA 0.121 4.672 4.550 0.002 0.000 0.307 110 Y C 0.065 175.964 175.900 -0.001 0.000 1.151 110 Y CA -1.189 56.909 58.100 -0.005 0.000 1.291 110 Y CB 0.066 38.522 38.460 -0.006 0.000 1.135 110 Y HN 0.242 nan 8.280 nan 0.000 0.523 111 D N 0.000 120.463 120.400 0.105 0.000 6.856 111 D HA 0.000 4.641 4.640 0.002 0.000 0.175 111 D CA 0.000 54.040 54.000 0.067 0.000 0.868 111 D CB 0.000 40.820 40.800 0.033 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683