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 1fwh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 6.458 127.018 120.570 -0.017 0.000 2.468 2 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 2 I C -2.190 173.917 176.117 -0.017 0.000 1.039 2 I CA -1.695 59.592 61.300 -0.021 0.000 1.074 2 I CB 2.544 40.527 38.000 -0.029 0.000 1.228 2 I HN 0.425 nan 8.210 nan 0.000 0.436 3 P HA 0.022 nan 4.420 nan 0.000 0.261 3 P C 0.846 178.138 177.300 -0.014 0.000 1.183 3 P CA 0.718 63.812 63.100 -0.010 0.000 0.761 3 P CB 0.460 32.153 31.700 -0.011 0.000 0.785 4 G N 1.897 110.701 108.800 0.007 0.000 2.203 4 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 4 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 4 G C 0.188 175.095 174.900 0.010 0.000 1.012 4 G CA 0.375 45.489 45.100 0.023 0.000 0.749 4 G HN 0.728 nan 8.290 nan 0.000 0.512 5 E N -0.258 119.947 120.200 0.009 0.000 2.404 5 E HA 0.398 4.748 4.350 -0.000 0.000 0.261 5 E C -0.088 176.618 176.600 0.176 0.000 1.074 5 E CA -0.611 55.790 56.400 0.000 0.000 0.917 5 E CB 0.694 30.395 29.700 0.002 0.000 0.965 5 E HN 0.486 nan 8.360 nan 0.000 0.433 6 Y N 0.225 120.551 120.300 0.043 0.000 2.354 6 Y HA 0.185 4.735 4.550 -0.000 0.000 0.322 6 Y C 0.411 176.386 175.900 0.126 0.000 1.253 6 Y CA -0.892 57.248 58.100 0.067 0.000 1.272 6 Y CB 1.379 39.868 38.460 0.049 0.000 1.255 6 Y HN 0.656 nan 8.280 nan 0.000 0.500 7 H N 1.670 120.838 119.070 0.163 0.000 2.488 7 H HA 0.330 4.886 4.556 -0.000 0.000 0.237 7 H C -1.652 173.704 175.328 0.047 0.000 1.395 7 H CA -0.566 55.532 56.048 0.084 0.000 1.491 7 H CB 0.408 30.201 29.762 0.052 0.000 1.567 7 H HN 0.378 nan 8.280 nan 0.000 0.508 8 V N 4.903 124.871 119.914 0.091 0.000 2.555 8 V HA -0.007 4.113 4.120 -0.000 0.000 0.286 8 V C 0.413 176.454 176.094 -0.089 0.000 1.044 8 V CA -0.204 62.084 62.300 -0.020 0.000 1.026 8 V CB 0.685 32.535 31.823 0.044 0.000 0.981 8 V HN 0.640 nan 8.190 nan 0.000 0.480 9 K N 7.075 127.392 120.400 -0.138 0.000 2.298 9 K HA 0.467 4.787 4.320 -0.000 0.000 0.280 9 K C -2.205 174.361 176.600 -0.057 0.000 1.032 9 K CA -1.217 54.990 56.287 -0.132 0.000 0.958 9 K CB 0.435 32.854 32.500 -0.136 0.000 0.978 9 K HN 0.504 nan 8.250 nan 0.000 0.472 10 P HA 0.229 nan 4.420 nan 0.000 0.269 10 P C 0.077 177.368 177.300 -0.014 0.000 1.215 10 P CA 0.039 63.133 63.100 -0.010 0.000 0.780 10 P CB 0.964 32.665 31.700 0.001 0.000 0.898 11 G N 0.841 109.636 108.800 -0.007 0.000 2.320 11 G HA2 0.164 4.124 3.960 -0.000 0.000 0.274 11 G HA3 0.164 4.124 3.960 -0.000 0.000 0.274 11 G C -2.011 172.886 174.900 -0.006 0.000 1.324 11 G CA -0.715 44.380 45.100 -0.008 0.000 0.957 11 G HN 0.610 nan 8.290 nan 0.000 0.481 12 Q N -1.004 118.792 119.800 -0.007 0.000 2.456 12 Q HA 0.656 4.996 4.340 -0.000 0.000 0.284 12 Q C -1.089 174.908 176.000 -0.006 0.000 1.061 12 Q CA -1.025 54.776 55.803 -0.005 0.000 0.799 12 Q CB 2.716 31.452 28.738 -0.004 0.000 1.445 12 Q HN 0.479 nan 8.270 nan 0.000 0.411 13 I N 1.192 121.759 120.570 -0.003 0.000 2.404 13 I HA 0.508 4.678 4.170 -0.000 0.000 0.293 13 I C -0.389 175.727 176.117 -0.001 0.000 0.992 13 I CA -0.592 60.707 61.300 -0.003 0.000 1.149 13 I CB 1.426 39.425 38.000 -0.001 0.000 1.315 13 I HN 0.670 nan 8.210 nan 0.000 0.446 14 A N 7.825 130.644 122.820 -0.001 0.000 2.276 14 A HA 0.689 5.009 4.320 -0.000 0.000 0.300 14 A C -0.281 177.305 177.584 0.004 0.000 1.235 14 A CA -0.442 51.595 52.037 -0.000 0.000 0.867 14 A CB 0.343 19.341 19.000 -0.002 0.000 1.137 14 A HN 0.686 nan 8.150 nan 0.000 0.527 15 L N 1.904 123.129 121.223 0.005 0.000 2.357 15 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 15 L C 0.387 177.262 176.870 0.008 0.000 1.080 15 L CA -0.674 54.173 54.840 0.011 0.000 0.803 15 L CB 0.655 42.722 42.059 0.014 0.000 1.174 15 L HN 0.948 nan 8.230 nan 0.000 0.443 16 N N -0.357 118.352 118.700 0.015 0.000 2.707 16 N HA -0.193 4.547 4.740 -0.000 0.000 0.253 16 N C -0.169 175.345 175.510 0.006 0.000 0.998 16 N CA 0.696 53.753 53.050 0.012 0.000 0.751 16 N CB -1.154 37.334 38.487 0.002 0.000 0.920 16 N HN 0.863 nan 8.380 nan 0.000 0.539 17 T N -2.897 111.661 114.554 0.007 0.000 2.926 17 T HA 0.431 4.781 4.350 -0.000 0.000 0.307 17 T C 1.486 176.188 174.700 0.005 0.000 1.059 17 T CA 0.072 62.175 62.100 0.004 0.000 1.122 17 T CB 1.668 70.537 68.868 0.003 0.000 0.972 17 T HN 0.831 nan 8.240 nan 0.000 0.545 18 G N 2.037 110.839 108.800 0.004 0.000 2.147 18 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.244 18 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.244 18 G C 0.034 174.937 174.900 0.005 0.000 1.005 18 G CA 0.118 45.221 45.100 0.004 0.000 0.713 18 G HN 0.969 nan 8.290 nan 0.000 0.515 19 R N -0.308 120.195 120.500 0.006 0.000 2.740 19 R HA 0.727 5.067 4.340 -0.000 0.000 0.282 19 R C 0.484 176.795 176.300 0.017 0.000 0.969 19 R CA -0.242 55.861 56.100 0.004 0.000 0.918 19 R CB 1.585 31.883 30.300 -0.004 0.000 1.175 19 R HN 0.572 nan 8.270 nan 0.000 0.464 20 A N 1.402 124.236 122.820 0.024 0.000 2.511 20 A HA 0.310 4.630 4.320 -0.000 0.000 0.242 20 A C 0.239 177.917 177.584 0.157 0.000 1.069 20 A CA 0.251 52.334 52.037 0.077 0.000 0.763 20 A CB 0.019 19.071 19.000 0.086 0.000 1.001 20 A HN 0.760 nan 8.150 nan 0.000 0.498 21 T N -1.628 113.010 114.554 0.141 0.000 2.864 21 T HA 0.736 5.086 4.350 -0.000 0.000 0.289 21 T C -0.357 174.344 174.700 0.002 0.000 1.082 21 T CA -0.210 61.956 62.100 0.110 0.000 1.009 21 T CB 1.016 69.895 68.868 0.019 0.000 1.234 21 T HN 2.167 nan 8.240 nan 0.000 0.526 22 C N -0.072 119.146 119.300 -0.136 0.000 3.302 22 C HA 0.788 5.248 4.460 -0.000 0.000 0.347 22 C C -1.126 173.734 174.990 -0.216 0.000 1.218 22 C CA -1.140 57.753 59.018 -0.208 0.000 1.234 22 C CB 0.718 28.247 27.740 -0.352 0.000 1.551 22 C HN 1.241 nan 8.230 nan 0.000 0.501 23 R N 1.617 122.022 120.500 -0.158 0.000 2.532 23 R HA 0.881 5.221 4.340 -0.000 0.000 0.295 23 R C -1.218 175.007 176.300 -0.125 0.000 0.968 23 R CA -0.633 55.383 56.100 -0.140 0.000 0.916 23 R CB 2.035 32.280 30.300 -0.091 0.000 1.124 23 R HN 0.662 nan 8.270 nan 0.000 0.463 24 V N 2.553 122.394 119.914 -0.122 0.000 2.733 24 V HA 0.214 4.334 4.120 -0.000 0.000 0.306 24 V C -0.327 175.757 176.094 -0.015 0.000 1.084 24 V CA -0.957 61.307 62.300 -0.059 0.000 0.905 24 V CB 2.436 34.219 31.823 -0.068 0.000 1.010 24 V HN 0.468 nan 8.190 nan 0.000 0.424 25 V N 5.150 125.089 119.914 0.042 0.000 2.461 25 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 25 V C -0.082 176.091 176.094 0.131 0.000 1.047 25 V CA -0.187 62.158 62.300 0.074 0.000 0.955 25 V CB 1.500 33.365 31.823 0.070 0.000 0.988 25 V HN 0.614 nan 8.190 nan 0.000 0.471 26 V N 4.501 124.509 119.914 0.158 0.000 2.604 26 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 26 V C -0.311 175.907 176.094 0.207 0.000 1.043 26 V CA -0.684 61.720 62.300 0.174 0.000 0.888 26 V CB 1.937 33.807 31.823 0.079 0.000 0.995 26 V HN 0.946 nan 8.190 nan 0.000 0.429 27 E N 2.990 123.302 120.200 0.186 0.000 2.246 27 E HA 0.337 4.686 4.350 -0.000 0.000 0.266 27 E C -1.049 175.686 176.600 0.225 0.000 0.880 27 E CA -0.746 55.786 56.400 0.220 0.000 0.762 27 E CB 1.480 31.340 29.700 0.268 0.000 1.180 27 E HN 0.684 nan 8.360 nan 0.000 0.416 28 N N 2.708 121.510 118.700 0.169 0.000 2.401 28 N HA 0.057 4.797 4.740 -0.000 0.000 0.255 28 N C -0.357 175.235 175.510 0.138 0.000 1.110 28 N CA 0.285 53.408 53.050 0.121 0.000 0.949 28 N CB 0.514 39.075 38.487 0.123 0.000 1.110 28 N HN 0.530 nan 8.380 nan 0.000 0.490 29 H N 0.851 119.920 119.070 -0.002 0.000 2.551 29 H HA 0.314 4.870 4.556 -0.000 0.000 0.271 29 H C 1.120 176.447 175.328 -0.002 0.000 0.984 29 H CA 0.250 56.298 56.048 0.000 0.000 1.164 29 H CB 0.276 30.032 29.762 -0.010 0.000 1.437 29 H HN 0.567 nan 8.280 nan 0.000 0.550 30 G N 0.086 108.944 108.800 0.096 0.000 2.580 30 G HA2 0.091 4.051 3.960 -0.000 0.000 0.278 30 G HA3 0.091 4.051 3.960 -0.000 0.000 0.278 30 G C 0.293 175.214 174.900 0.034 0.000 1.212 30 G CA -0.112 45.020 45.100 0.052 0.000 0.939 30 G HN 0.382 nan 8.290 nan 0.000 0.513 31 D N -1.698 118.717 120.400 0.025 0.000 2.363 31 D HA 0.084 4.724 4.640 -0.000 0.000 0.214 31 D C 0.750 177.062 176.300 0.021 0.000 1.093 31 D CA -0.092 53.919 54.000 0.019 0.000 0.837 31 D CB 0.390 41.198 40.800 0.014 0.000 0.948 31 D HN 0.232 nan 8.370 nan 0.000 0.507 32 R N 0.820 121.335 120.500 0.026 0.000 2.686 32 R HA 0.452 4.792 4.340 -0.000 0.000 0.283 32 R C -2.650 173.673 176.300 0.039 0.000 0.978 32 R CA -1.892 54.225 56.100 0.027 0.000 0.897 32 R CB 2.223 32.536 30.300 0.022 0.000 1.192 32 R HN -0.039 nan 8.270 nan 0.000 0.457 33 P HA 0.068 nan 4.420 nan 0.000 0.268 33 P C -0.686 176.656 177.300 0.069 0.000 1.205 33 P CA 0.378 63.518 63.100 0.066 0.000 0.771 33 P CB 0.868 32.601 31.700 0.055 0.000 0.858 34 I N 2.022 122.659 120.570 0.111 0.000 2.509 34 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 34 I C 0.153 176.381 176.117 0.185 0.000 1.020 34 I CA -0.687 60.670 61.300 0.095 0.000 1.088 34 I CB 2.348 40.366 38.000 0.029 0.000 1.267 34 I HN 0.316 nan 8.210 nan 0.000 0.430 35 Q N 4.987 124.860 119.800 0.122 0.000 2.292 35 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 35 Q C -1.868 174.195 176.000 0.105 0.000 1.024 35 Q CA -0.603 55.288 55.803 0.146 0.000 0.768 35 Q CB 2.567 31.357 28.738 0.087 0.000 1.250 35 Q HN 0.511 nan 8.270 nan 0.000 0.447 36 V N 2.707 122.726 119.914 0.177 0.000 2.483 36 V HA 0.671 4.790 4.120 -0.000 0.000 0.295 36 V C 0.635 176.834 176.094 0.174 0.000 1.035 36 V CA -0.554 61.827 62.300 0.135 0.000 0.896 36 V CB 1.539 33.506 31.823 0.240 0.000 0.986 36 V HN 0.866 nan 8.190 nan 0.000 0.447 37 G N 1.838 110.750 108.800 0.188 0.000 2.507 37 G HA2 0.371 4.331 3.960 -0.000 0.000 0.271 37 G HA3 0.371 4.331 3.960 -0.000 0.000 0.271 37 G C 1.132 176.200 174.900 0.280 0.000 1.189 37 G CA 0.308 45.547 45.100 0.232 0.000 0.859 37 G HN 0.954 nan 8.290 nan 0.000 0.542 38 S N -0.180 115.675 115.700 0.259 0.000 2.402 38 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 38 S C 1.504 176.223 174.600 0.199 0.000 1.030 38 S CA 1.780 60.116 58.200 0.226 0.000 1.003 38 S CB -0.322 63.043 63.200 0.274 0.000 0.813 38 S HN 0.631 nan 8.310 nan 0.000 0.477 39 H N -1.094 118.141 119.070 0.276 0.000 2.594 39 H HA 0.411 4.967 4.556 -0.000 0.000 0.279 39 H C -0.378 175.262 175.328 0.520 0.000 1.042 39 H CA -0.783 55.486 56.048 0.368 0.000 1.177 39 H CB -0.184 29.776 29.762 0.330 0.000 1.524 39 H HN 0.535 nan 8.280 nan 0.000 0.537 40 Y N 1.496 122.062 120.300 0.444 0.000 2.411 40 Y HA 0.012 4.562 4.550 -0.000 0.000 0.333 40 Y C 0.751 176.806 175.900 0.259 0.000 1.186 40 Y CA -0.268 58.120 58.100 0.481 0.000 1.381 40 Y CB 0.333 39.026 38.460 0.389 0.000 1.273 40 Y HN 0.278 nan 8.280 nan 0.000 0.546 41 H N 7.334 126.061 119.070 -0.572 0.000 3.215 41 H HA -0.077 4.478 4.556 -0.000 0.000 0.253 41 H C 0.576 175.901 175.328 -0.005 0.000 1.102 41 H CA -0.003 55.763 56.048 -0.469 0.000 1.482 41 H CB 0.075 29.160 29.762 -1.129 0.000 1.542 41 H HN 0.943 nan 8.280 nan 0.000 0.498 42 F N 4.364 124.246 119.950 -0.113 0.000 2.147 42 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 42 F C 2.341 178.134 175.800 -0.012 0.000 1.084 42 F CA 1.663 59.639 58.000 -0.041 0.000 1.268 42 F CB -0.308 38.617 39.000 -0.126 0.000 1.009 42 F HN 0.714 nan 8.300 nan 0.000 0.486 43 A N -0.786 121.864 122.820 -0.284 0.000 2.125 43 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 43 A C 1.629 179.089 177.584 -0.205 0.000 1.156 43 A CA 1.559 53.456 52.037 -0.232 0.000 0.671 43 A CB -0.602 18.176 19.000 -0.369 0.000 0.794 43 A HN 0.557 nan 8.150 nan 0.000 0.459 44 E N 0.029 120.126 120.200 -0.171 0.000 2.651 44 E HA 0.203 4.553 4.350 -0.000 0.000 0.208 44 E C 0.150 176.916 176.600 0.276 0.000 0.997 44 E CA -0.218 56.225 56.400 0.071 0.000 1.020 44 E CB 0.500 30.295 29.700 0.157 0.000 1.052 44 E HN 0.534 nan 8.360 nan 0.000 0.465 45 V N -0.908 119.079 119.914 0.123 0.000 3.546 45 V HA 0.123 4.243 4.120 -0.000 0.000 0.296 45 V C 0.721 176.775 176.094 -0.067 0.000 1.082 45 V CA -1.134 61.134 62.300 -0.053 0.000 1.086 45 V CB 0.524 32.119 31.823 -0.380 0.000 1.174 45 V HN 0.112 nan 8.190 nan 0.000 0.464 46 N N 1.975 120.600 118.700 -0.125 0.000 2.294 46 N HA 0.016 4.756 4.740 -0.000 0.000 0.263 46 N C -1.636 173.822 175.510 -0.088 0.000 1.281 46 N CA -0.729 52.272 53.050 -0.083 0.000 0.846 46 N CB 0.843 39.273 38.487 -0.094 0.000 1.061 46 N HN 0.510 nan 8.380 nan 0.000 0.478 47 P HA -0.117 nan 4.420 nan 0.000 0.222 47 P C 0.547 177.785 177.300 -0.104 0.000 1.142 47 P CA 1.250 64.293 63.100 -0.096 0.000 0.788 47 P CB 0.135 31.796 31.700 -0.066 0.000 0.767 48 A N -1.192 121.585 122.820 -0.072 0.000 2.119 48 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 48 A C 1.057 178.614 177.584 -0.045 0.000 1.153 48 A CA 0.464 52.475 52.037 -0.044 0.000 0.692 48 A CB -0.901 18.093 19.000 -0.009 0.000 0.799 48 A HN 0.140 nan 8.150 nan 0.000 0.458 49 L N 1.039 122.213 121.223 -0.082 0.000 2.315 49 L HA 0.173 4.513 4.340 -0.000 0.000 0.283 49 L C 0.379 177.250 176.870 0.001 0.000 1.089 49 L CA -0.154 54.651 54.840 -0.058 0.000 0.833 49 L CB 0.718 42.682 42.059 -0.158 0.000 1.170 49 L HN 0.197 nan 8.230 nan 0.000 0.442 50 K N 5.709 126.111 120.400 0.002 0.000 2.248 50 K HA 0.550 4.870 4.320 -0.000 0.000 0.281 50 K C -0.977 175.697 176.600 0.124 0.000 1.054 50 K CA -0.318 55.906 56.287 -0.105 0.000 0.903 50 K CB 0.681 32.986 32.500 -0.324 0.000 1.077 50 K HN 0.436 nan 8.250 nan 0.000 0.474 51 F N -0.131 119.757 119.950 -0.102 0.000 2.926 51 F HA 0.233 4.760 4.527 -0.000 0.000 0.321 51 F C -1.087 174.682 175.800 -0.051 0.000 1.168 51 F CA -1.395 56.577 58.000 -0.046 0.000 0.890 51 F CB 0.589 39.592 39.000 0.005 0.000 1.357 51 F HN 0.229 nan 8.300 nan 0.000 0.468 52 D N 1.586 122.077 120.400 0.152 0.000 2.455 52 D HA 0.205 4.845 4.640 -0.000 0.000 0.234 52 D C 1.104 177.411 176.300 0.012 0.000 1.224 52 D CA -0.065 53.946 54.000 0.019 0.000 0.999 52 D CB 0.538 41.379 40.800 0.068 0.000 1.072 52 D HN 0.476 nan 8.370 nan 0.000 0.514 53 R N 2.429 122.741 120.500 -0.314 0.000 2.127 53 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 53 R C 1.779 178.057 176.300 -0.035 0.000 1.134 53 R CA 0.689 56.620 56.100 -0.281 0.000 0.975 53 R CB -0.460 29.591 30.300 -0.415 0.000 0.865 53 R HN 0.572 nan 8.270 nan 0.000 0.447 54 Q N 0.861 120.641 119.800 -0.033 0.000 2.119 54 Q HA -0.214 4.126 4.340 -0.000 0.000 0.201 54 Q C 2.046 178.078 176.000 0.054 0.000 0.972 54 Q CA 1.625 57.435 55.803 0.012 0.000 0.847 54 Q CB 0.109 28.845 28.738 -0.004 0.000 0.903 54 Q HN 0.220 nan 8.270 nan 0.000 0.433 55 Q N -0.178 119.652 119.800 0.050 0.000 2.172 55 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 55 Q C 1.433 177.432 176.000 -0.001 0.000 0.964 55 Q CA 1.493 57.306 55.803 0.017 0.000 0.855 55 Q CB -0.217 28.512 28.738 -0.015 0.000 0.918 55 Q HN 0.391 nan 8.270 nan 0.000 0.444 56 A N -0.028 122.861 122.820 0.115 0.000 2.238 56 A HA 0.460 4.780 4.320 -0.000 0.000 0.208 56 A C 0.983 178.735 177.584 0.279 0.000 1.177 56 A CA 0.442 52.584 52.037 0.175 0.000 0.804 56 A CB -0.730 18.520 19.000 0.417 0.000 0.823 56 A HN 0.429 nan 8.150 nan 0.000 0.482 57 A N -0.175 122.800 122.820 0.259 0.000 2.537 57 A HA 0.421 4.741 4.320 -0.000 0.000 0.260 57 A C 1.571 179.386 177.584 0.385 0.000 1.082 57 A CA 0.669 52.888 52.037 0.303 0.000 0.765 57 A CB -1.050 18.073 19.000 0.205 0.000 1.019 57 A HN 1.958 nan 8.150 nan 0.000 0.507 58 G N 1.236 110.329 108.800 0.487 0.000 2.141 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 58 G C -0.123 174.663 174.900 -0.190 0.000 0.982 58 G CA 0.631 45.849 45.100 0.196 0.000 0.662 58 G HN 0.806 nan 8.290 nan 0.000 0.527 59 Y N -0.017 120.200 120.300 -0.139 0.000 2.567 59 Y HA 0.794 5.344 4.550 -0.000 0.000 0.333 59 Y C 0.858 176.420 175.900 -0.563 0.000 1.106 59 Y CA -0.607 57.271 58.100 -0.371 0.000 1.157 59 Y CB 1.471 39.820 38.460 -0.185 0.000 1.277 59 Y HN 0.465 nan 8.280 nan 0.000 0.490 60 R N 0.264 120.527 120.500 -0.395 0.000 2.831 60 R HA 0.679 5.019 4.340 -0.000 0.000 0.266 60 R C -1.933 174.226 176.300 -0.235 0.000 1.051 60 R CA -1.071 54.839 56.100 -0.316 0.000 0.943 60 R CB 0.968 31.002 30.300 -0.443 0.000 1.228 60 R HN 0.570 nan 8.270 nan 0.000 0.467 61 L N 1.540 122.652 121.223 -0.185 0.000 2.453 61 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 61 L C 0.406 177.180 176.870 -0.160 0.000 1.182 61 L CA -0.303 54.407 54.840 -0.215 0.000 0.858 61 L CB 0.374 42.359 42.059 -0.123 0.000 1.120 61 L HN 0.643 nan 8.230 nan 0.000 0.474 62 N N 5.344 123.954 118.700 -0.149 0.000 3.331 62 N HA 0.242 4.982 4.740 -0.000 0.000 0.303 62 N C -0.831 174.638 175.510 -0.069 0.000 1.326 62 N CA -0.182 52.808 53.050 -0.099 0.000 1.207 62 N CB -0.303 38.133 38.487 -0.085 0.000 1.477 62 N HN 0.485 nan 8.380 nan 0.000 0.541 63 I N -2.405 118.136 120.570 -0.049 0.000 2.892 63 I HA 0.700 4.870 4.170 -0.000 0.000 0.306 63 I C -2.389 173.742 176.117 0.023 0.000 1.078 63 I CA -2.623 58.667 61.300 -0.016 0.000 1.032 63 I CB 1.947 39.940 38.000 -0.011 0.000 1.229 63 I HN -0.083 nan 8.210 nan 0.000 0.435 64 P HA 0.017 nan 4.420 nan 0.000 0.264 64 P C -0.124 177.237 177.300 0.103 0.000 1.183 64 P CA 0.068 63.203 63.100 0.058 0.000 0.763 64 P CB 0.423 32.148 31.700 0.041 0.000 0.807 65 A N 2.937 125.844 122.820 0.146 0.000 2.567 65 A HA 0.354 4.674 4.320 -0.000 0.000 0.240 65 A C 1.600 179.262 177.584 0.130 0.000 1.053 65 A CA 0.894 53.057 52.037 0.210 0.000 0.755 65 A CB -1.300 17.806 19.000 0.178 0.000 0.978 65 A HN 0.936 nan 8.150 nan 0.000 0.507 66 G N 1.528 110.415 108.800 0.146 0.000 2.241 66 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 66 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 66 G C 0.719 175.678 174.900 0.099 0.000 0.998 66 G CA 1.052 46.212 45.100 0.101 0.000 0.621 66 G HN 2.112 nan 8.290 nan 0.000 0.519 67 T N -1.337 113.276 114.554 0.099 0.000 2.824 67 T HA 0.893 5.243 4.350 -0.000 0.000 0.277 67 T C 0.225 174.977 174.700 0.088 0.000 0.975 67 T CA 0.711 62.856 62.100 0.075 0.000 0.966 67 T CB 2.120 71.019 68.868 0.051 0.000 1.054 67 T HN 1.943 nan 8.240 nan 0.000 0.533 68 A N -0.033 122.825 122.820 0.063 0.000 2.569 68 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 68 A C -1.160 176.443 177.584 0.031 0.000 1.136 68 A CA -0.862 51.219 52.037 0.072 0.000 0.710 68 A CB 1.641 20.691 19.000 0.083 0.000 1.303 68 A HN 0.865 nan 8.150 nan 0.000 0.413 69 V N 1.103 121.043 119.914 0.043 0.000 2.495 69 V HA 0.591 4.711 4.120 -0.000 0.000 0.298 69 V C 0.185 176.242 176.094 -0.061 0.000 1.031 69 V CA -0.570 61.693 62.300 -0.061 0.000 0.871 69 V CB 1.544 33.313 31.823 -0.089 0.000 0.988 69 V HN 0.952 nan 8.190 nan 0.000 0.432 70 R N 3.598 123.988 120.500 -0.183 0.000 2.540 70 R HA 0.652 4.992 4.340 -0.000 0.000 0.287 70 R C -1.797 174.323 176.300 -0.301 0.000 0.980 70 R CA -0.411 55.633 56.100 -0.094 0.000 0.966 70 R CB 1.145 31.419 30.300 -0.043 0.000 1.106 70 R HN 0.535 nan 8.270 nan 0.000 0.480 71 F N 2.700 122.660 119.950 0.016 0.000 2.577 71 F HA 0.298 4.825 4.527 -0.000 0.000 0.344 71 F C 0.059 175.868 175.800 0.014 0.000 1.145 71 F CA -0.875 57.136 58.000 0.019 0.000 0.996 71 F CB 1.661 40.679 39.000 0.029 0.000 1.248 71 F HN 0.352 nan 8.300 nan 0.000 0.447 72 E N 3.124 123.405 120.200 0.135 0.000 2.371 72 E HA 0.231 4.581 4.350 -0.000 0.000 0.257 72 E C -2.403 174.255 176.600 0.096 0.000 1.134 72 E CA -1.943 54.509 56.400 0.088 0.000 0.919 72 E CB 0.417 30.141 29.700 0.041 0.000 1.025 72 E HN 0.195 nan 8.360 nan 0.000 0.438 73 P HA -0.030 nan 4.420 nan 0.000 0.262 73 P C 0.594 177.911 177.300 0.028 0.000 1.182 73 P CA 1.291 64.418 63.100 0.044 0.000 0.761 73 P CB 0.263 31.978 31.700 0.026 0.000 0.795 74 G N 1.851 110.658 108.800 0.011 0.000 2.179 74 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 74 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 74 G C 0.301 175.211 174.900 0.017 0.000 0.977 74 G CA -0.113 44.970 45.100 -0.029 0.000 0.641 74 G HN 0.628 nan 8.290 nan 0.000 0.533 75 Q N 0.535 120.383 119.800 0.080 0.000 2.313 75 Q HA 0.499 4.839 4.340 -0.000 0.000 0.266 75 Q C 0.137 176.244 176.000 0.178 0.000 0.989 75 Q CA 0.104 55.975 55.803 0.113 0.000 0.890 75 Q CB 0.379 29.192 28.738 0.125 0.000 1.200 75 Q HN 0.400 nan 8.270 nan 0.000 0.396 76 K N 3.430 123.908 120.400 0.129 0.000 2.324 76 K HA 0.532 4.852 4.320 -0.000 0.000 0.253 76 K C -1.380 175.293 176.600 0.122 0.000 0.932 76 K CA -0.707 55.668 56.287 0.148 0.000 0.799 76 K CB 1.031 33.586 32.500 0.093 0.000 1.154 76 K HN 0.774 nan 8.250 nan 0.000 0.425 77 R N 1.084 121.679 120.500 0.159 0.000 2.690 77 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 77 R C -1.684 174.670 176.300 0.091 0.000 1.037 77 R CA -1.083 55.066 56.100 0.083 0.000 0.877 77 R CB 1.113 31.413 30.300 -0.000 0.000 1.255 77 R HN 0.518 nan 8.270 nan 0.000 0.467 78 E N 1.997 122.212 120.200 0.025 0.000 2.156 78 E HA 0.419 4.769 4.350 -0.000 0.000 0.279 78 E C -0.672 175.902 176.600 -0.042 0.000 0.965 78 E CA -0.962 55.437 56.400 -0.000 0.000 0.789 78 E CB 1.727 31.418 29.700 -0.016 0.000 1.098 78 E HN 0.498 nan 8.360 nan 0.000 0.397 79 V N 1.011 120.878 119.914 -0.079 0.000 2.919 79 V HA 0.580 4.700 4.120 -0.000 0.000 0.316 79 V C -0.453 175.518 176.094 -0.204 0.000 1.077 79 V CA -0.946 61.262 62.300 -0.154 0.000 0.977 79 V CB 1.721 33.409 31.823 -0.224 0.000 1.039 79 V HN 0.799 nan 8.190 nan 0.000 0.441 80 E N 1.787 121.865 120.200 -0.203 0.000 2.166 80 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 80 E C -1.743 174.713 176.600 -0.240 0.000 0.941 80 E CA -0.780 55.506 56.400 -0.191 0.000 0.784 80 E CB 1.706 31.331 29.700 -0.124 0.000 1.115 80 E HN 0.647 nan 8.360 nan 0.000 0.399 81 L N 3.803 124.876 121.223 -0.249 0.000 2.330 81 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 81 L C -0.633 176.237 176.870 -0.000 0.000 1.013 81 L CA -0.904 53.809 54.840 -0.211 0.000 0.816 81 L CB 1.640 43.504 42.059 -0.326 0.000 1.287 81 L HN 0.434 nan 8.230 nan 0.000 0.435 82 V N 1.671 121.623 119.914 0.064 0.000 2.735 82 V HA 0.861 4.981 4.120 -0.000 0.000 0.310 82 V C -0.176 175.900 176.094 -0.030 0.000 1.061 82 V CA -0.728 61.620 62.300 0.080 0.000 0.913 82 V CB 1.909 33.714 31.823 -0.031 0.000 1.005 82 V HN 0.941 nan 8.190 nan 0.000 0.428 83 A N 5.568 128.249 122.820 -0.231 0.000 2.462 83 A HA 0.560 4.880 4.320 -0.000 0.000 0.243 83 A C -0.258 177.167 177.584 -0.265 0.000 1.076 83 A CA -0.062 51.596 52.037 -0.632 0.000 0.773 83 A CB -0.110 18.507 19.000 -0.639 0.000 1.010 83 A HN 0.697 nan 8.150 nan 0.000 0.493 84 F N 0.573 120.374 119.950 -0.248 0.000 2.539 84 F HA 0.384 4.911 4.527 -0.000 0.000 0.340 84 F C 1.027 176.761 175.800 -0.110 0.000 1.185 84 F CA 0.797 58.721 58.000 -0.127 0.000 1.333 84 F CB 0.664 39.599 39.000 -0.108 0.000 1.152 84 F HN 0.784 nan 8.300 nan 0.000 0.602 85 A N 1.048 123.970 122.820 0.170 0.000 3.978 85 A HA 0.836 5.156 4.320 -0.000 0.000 0.159 85 A C 0.855 178.441 177.584 0.002 0.000 0.922 85 A CA -0.072 51.997 52.037 0.054 0.000 0.937 85 A CB -0.253 18.769 19.000 0.037 0.000 1.509 85 A HN 1.450 nan 8.150 nan 0.000 0.739 86 G N -0.753 108.018 108.800 -0.049 0.000 2.583 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.292 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.292 86 G C 0.489 175.306 174.900 -0.139 0.000 1.203 86 G CA 1.178 46.181 45.100 -0.162 0.000 0.987 86 G HN 1.152 nan 8.290 nan 0.000 0.554 87 H N 1.421 120.488 119.070 -0.004 0.000 2.548 87 H HA 0.321 4.877 4.556 -0.000 0.000 0.265 87 H C 1.285 176.607 175.328 -0.009 0.000 0.969 87 H CA 0.282 56.331 56.048 0.002 0.000 1.155 87 H CB 0.123 29.895 29.762 0.017 0.000 1.394 87 H HN 0.522 nan 8.280 nan 0.000 0.570 88 R N 0.152 120.689 120.500 0.062 0.000 3.264 88 R HA -0.148 4.192 4.340 -0.000 0.000 0.251 88 R C -0.992 175.302 176.300 -0.010 0.000 0.971 88 R CA 0.291 56.400 56.100 0.015 0.000 0.658 88 R CB -1.577 28.741 30.300 0.029 0.000 1.095 88 R HN 0.343 nan 8.270 nan 0.000 0.443 89 A N 0.512 123.321 122.820 -0.019 0.000 2.319 89 A HA 0.592 4.912 4.320 -0.000 0.000 0.310 89 A C -0.002 177.485 177.584 -0.161 0.000 1.152 89 A CA -0.551 51.453 52.037 -0.054 0.000 0.783 89 A CB 1.487 20.591 19.000 0.173 0.000 1.184 89 A HN 0.081 nan 8.150 nan 0.000 0.474 90 V N 2.994 122.692 119.914 -0.361 0.000 2.350 90 V HA 0.511 4.631 4.120 -0.000 0.000 0.276 90 V C -0.922 174.914 176.094 -0.431 0.000 1.028 90 V CA -0.029 62.079 62.300 -0.320 0.000 0.860 90 V CB 0.168 31.737 31.823 -0.422 0.000 0.990 90 V HN 0.696 nan 8.190 nan 0.000 0.453 91 F N 2.990 122.973 119.950 0.055 0.000 2.529 91 F HA 0.848 5.375 4.527 -0.000 0.000 0.320 91 F C 0.773 176.544 175.800 -0.048 0.000 1.118 91 F CA 0.502 58.512 58.000 0.017 0.000 0.915 91 F CB 2.168 41.147 39.000 -0.035 0.000 1.161 91 F HN 0.848 nan 8.300 nan 0.000 0.445 92 G N 2.027 110.897 108.800 0.116 0.000 2.443 92 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.209 92 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.209 92 G C -0.090 174.798 174.900 -0.021 0.000 1.176 92 G CA -0.239 44.792 45.100 -0.115 0.000 1.074 92 G HN 0.822 nan 8.290 nan 0.000 0.577 93 F N -1.145 118.806 119.950 0.003 0.000 2.271 93 F HA -0.289 4.238 4.527 -0.000 0.000 0.306 93 F C 2.247 178.102 175.800 0.092 0.000 1.484 93 F CA 2.159 60.155 58.000 -0.006 0.000 1.166 93 F CB -0.970 37.950 39.000 -0.134 0.000 3.762 93 F HN 0.549 nan 8.300 nan 0.000 0.149 94 R N 1.547 122.247 120.500 0.332 0.000 2.334 94 R HA 0.360 4.700 4.340 -0.000 0.000 0.220 94 R C 1.124 177.511 176.300 0.145 0.000 0.917 94 R CA 0.625 56.847 56.100 0.203 0.000 1.073 94 R CB 0.100 30.508 30.300 0.180 0.000 1.056 94 R HN 0.912 nan 8.270 nan 0.000 0.506 95 G N 1.608 110.503 108.800 0.158 0.000 2.176 95 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 95 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 95 G C 0.445 175.396 174.900 0.084 0.000 1.024 95 G CA 0.425 45.590 45.100 0.108 0.000 0.755 95 G HN 0.452 nan 8.290 nan 0.000 0.507 96 E N -1.356 118.905 120.200 0.103 0.000 2.230 96 E HA 0.177 4.527 4.350 -0.000 0.000 0.192 96 E C 2.423 179.048 176.600 0.042 0.000 0.987 96 E CA 1.031 57.474 56.400 0.071 0.000 0.841 96 E CB 0.320 30.069 29.700 0.082 0.000 0.783 96 E HN 0.645 nan 8.360 nan 0.000 0.481 97 V N -0.682 119.246 119.914 0.023 0.000 2.840 97 V HA 0.013 4.133 4.120 -0.000 0.000 0.234 97 V C 0.243 176.247 176.094 -0.150 0.000 1.159 97 V CA 0.234 62.500 62.300 -0.057 0.000 1.194 97 V CB 0.348 32.120 31.823 -0.084 0.000 0.971 97 V HN 0.199 nan 8.190 nan 0.000 0.494 98 M N 0.992 120.450 119.600 -0.236 0.000 2.253 98 M HA -0.099 4.381 4.480 -0.000 0.000 0.195 98 M C 0.293 176.179 176.300 -0.689 0.000 0.512 98 M CA 1.295 56.363 55.300 -0.387 0.000 0.442 98 M CB -2.853 29.726 32.600 -0.036 0.000 1.189 98 M HN 0.961 nan 8.290 nan 0.000 0.923 99 G N -0.591 107.607 108.800 -1.003 0.000 2.317 99 G HA2 0.512 4.472 3.960 -0.000 0.000 0.293 99 G HA3 0.512 4.472 3.960 -0.000 0.000 0.293 99 G C -3.347 171.297 174.900 -0.426 0.000 1.287 99 G CA -0.795 43.905 45.100 -0.667 0.000 0.850 99 G HN 0.112 nan 8.290 nan 0.000 0.515 100 P HA 0.533 nan 4.420 nan 0.000 0.271 100 P C -0.182 177.066 177.300 -0.086 0.000 1.218 100 P CA 0.456 63.500 63.100 -0.094 0.000 0.780 100 P CB 1.884 33.566 31.700 -0.029 0.000 0.901 101 L N 0.000 121.188 121.223 -0.058 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 101 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502