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 3jsr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KXQTYYYVLA SRRFLLQEEP IEEVLKERTR HYHEQEKEID FWLVPQPAFL DATA SEQUENCE EAPEFADIKA KCPQPAAAII STNSQFITWL KLRLEYVVTG EFSAPSETIP DATA SEQUENCE NPLASLA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.637 176.600 0.062 0.000 0.988 2 K CA 0.000 56.314 56.287 0.045 0.000 0.838 2 K CB 0.000 32.523 32.500 0.038 0.000 1.064 5 T N 1.897 116.318 114.554 -0.222 0.000 2.817 5 T HA 0.493 4.840 4.350 -0.004 0.000 0.293 5 T C -1.286 173.026 174.700 -0.646 0.000 0.964 5 T CA -0.015 61.872 62.100 -0.355 0.000 1.085 5 T CB 0.017 68.662 68.868 -0.371 0.000 0.921 5 T HN 0.307 nan 8.240 nan 0.000 0.502 6 Y N 1.777 121.648 120.300 -0.716 0.000 2.352 6 Y HA 0.502 5.050 4.550 -0.003 0.000 0.339 6 Y C -0.393 174.997 175.900 -0.851 0.000 0.992 6 Y CA -1.176 56.507 58.100 -0.696 0.000 1.100 6 Y CB 1.063 38.965 38.460 -0.929 0.000 1.192 6 Y HN 0.573 nan 8.280 nan 0.000 0.458 7 Y N 2.872 123.137 120.300 -0.058 0.000 2.420 7 Y HA 0.532 5.079 4.550 -0.004 0.000 0.334 7 Y C -0.510 175.437 175.900 0.079 0.000 1.094 7 Y CA -1.293 56.777 58.100 -0.049 0.000 1.126 7 Y CB 1.271 39.714 38.460 -0.028 0.000 1.217 7 Y HN 0.559 nan 8.280 nan 0.000 0.462 8 Y N -0.786 119.605 120.300 0.152 0.000 2.588 8 Y HA 0.795 5.342 4.550 -0.004 0.000 0.343 8 Y C -2.031 173.973 175.900 0.174 0.000 1.065 8 Y CA -1.666 56.534 58.100 0.166 0.000 1.038 8 Y CB 1.177 39.701 38.460 0.105 0.000 1.297 8 Y HN 0.447 nan 8.280 nan 0.000 0.467 9 V N 3.999 124.127 119.914 0.356 0.000 2.487 9 V HA 0.709 4.826 4.120 -0.004 0.000 0.298 9 V C -1.737 174.609 176.094 0.419 0.000 1.028 9 V CA -0.734 61.717 62.300 0.250 0.000 0.860 9 V CB 1.450 33.331 31.823 0.096 0.000 0.991 9 V HN 0.873 nan 8.190 nan 0.000 0.427 10 L N 6.734 128.212 121.223 0.425 0.000 2.362 10 L HA 1.058 5.395 4.340 -0.004 0.000 0.271 10 L C -0.240 176.768 176.870 0.229 0.000 1.002 10 L CA 0.488 55.546 54.840 0.364 0.000 0.818 10 L CB 1.682 44.007 42.059 0.442 0.000 1.298 10 L HN 0.995 nan 8.230 nan 0.000 0.420 11 A N 1.791 124.724 122.820 0.190 0.000 2.557 11 A HA 0.740 5.058 4.320 -0.004 0.000 0.292 11 A C -0.928 176.739 177.584 0.138 0.000 1.139 11 A CA -0.056 52.077 52.037 0.160 0.000 0.665 11 A CB 0.806 19.963 19.000 0.261 0.000 1.285 11 A HN 0.952 nan 8.150 nan 0.000 0.433 12 S N -0.321 115.460 115.700 0.135 0.000 2.592 12 S HA 0.327 4.795 4.470 -0.004 0.000 0.271 12 S C 1.049 175.730 174.600 0.135 0.000 1.326 12 S CA 0.310 58.575 58.200 0.107 0.000 1.024 12 S CB 1.015 64.269 63.200 0.090 0.000 0.921 12 S HN 0.963 nan 8.310 nan 0.000 0.527 13 R N 1.289 121.838 120.500 0.082 0.000 2.096 13 R HA -0.133 4.205 4.340 -0.004 0.000 0.235 13 R C 2.482 178.825 176.300 0.071 0.000 1.127 13 R CA 1.564 57.705 56.100 0.068 0.000 0.968 13 R CB -0.334 29.987 30.300 0.036 0.000 0.861 13 R HN 0.873 nan 8.270 nan 0.000 0.440 14 R N -0.508 120.036 120.500 0.074 0.000 2.091 14 R HA -0.197 4.141 4.340 -0.004 0.000 0.238 14 R C 2.077 178.428 176.300 0.085 0.000 1.136 14 R CA 1.888 58.026 56.100 0.064 0.000 0.959 14 R CB -0.457 29.878 30.300 0.059 0.000 0.856 14 R HN 0.273 nan 8.270 nan 0.000 0.437 15 F N 0.965 120.913 119.950 -0.004 0.000 2.084 15 F HA -0.101 4.423 4.527 -0.004 0.000 0.296 15 F C 1.810 177.619 175.800 0.015 0.000 1.111 15 F CA 1.454 59.451 58.000 -0.005 0.000 1.224 15 F CB -0.288 38.716 39.000 0.007 0.000 0.991 15 F HN -0.025 nan 8.300 nan 0.000 0.471 16 L N -0.542 120.692 121.223 0.019 0.000 2.093 16 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 16 L C 1.793 178.613 176.870 -0.084 0.000 1.085 16 L CA 0.962 55.768 54.840 -0.057 0.000 0.755 16 L CB -0.551 41.561 42.059 0.088 0.000 0.904 16 L HN 0.192 nan 8.230 nan 0.000 0.435 17 L N -1.624 119.575 121.223 -0.039 0.000 2.640 17 L HA 0.103 4.440 4.340 -0.004 0.000 0.230 17 L C 1.779 178.619 176.870 -0.049 0.000 1.123 17 L CA 0.752 55.574 54.840 -0.030 0.000 0.900 17 L CB 0.037 42.097 42.059 0.003 0.000 1.146 17 L HN 0.218 nan 8.230 nan 0.000 0.484 18 Q N -1.349 118.403 119.800 -0.079 0.000 2.534 18 Q HA 0.037 4.375 4.340 -0.004 0.000 0.207 18 Q C 1.456 177.389 176.000 -0.113 0.000 0.735 18 Q CA -0.127 55.634 55.803 -0.070 0.000 0.904 18 Q CB 0.504 29.221 28.738 -0.034 0.000 1.294 18 Q HN 0.165 nan 8.270 nan 0.000 0.553 19 E N 1.043 121.145 120.200 -0.163 0.000 2.015 19 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 19 E C 0.198 176.607 176.600 -0.318 0.000 0.991 19 E CA 1.160 57.440 56.400 -0.199 0.000 0.802 19 E CB 0.155 29.774 29.700 -0.134 0.000 0.759 19 E HN 0.145 nan 8.360 nan 0.000 0.447 20 E N 1.148 120.975 120.200 -0.621 0.000 2.916 20 E HA 0.169 4.517 4.350 -0.004 0.000 0.217 20 E C -2.591 173.789 176.600 -0.368 0.000 1.100 20 E CA -2.714 53.365 56.400 -0.535 0.000 0.891 20 E CB 0.769 29.967 29.700 -0.837 0.000 1.311 20 E HN -0.099 nan 8.360 nan 0.000 0.421 21 P HA -0.024 nan 4.420 nan 0.000 0.264 21 P C 0.234 177.497 177.300 -0.062 0.000 1.193 21 P CA -0.001 63.034 63.100 -0.108 0.000 0.763 21 P CB 0.756 32.417 31.700 -0.065 0.000 0.810 22 I N -0.132 120.426 120.570 -0.020 0.000 3.941 22 I HA 0.266 4.434 4.170 -0.004 0.000 0.335 22 I C 1.777 177.934 176.117 0.068 0.000 1.402 22 I CA -0.109 61.211 61.300 0.034 0.000 1.112 22 I CB -0.950 37.086 38.000 0.060 0.000 1.043 22 I HN 0.271 nan 8.210 nan 0.000 0.395 23 E N 1.787 122.016 120.200 0.048 0.000 2.038 23 E HA -0.240 4.108 4.350 -0.004 0.000 0.195 23 E C 1.642 178.281 176.600 0.064 0.000 1.000 23 E CA 1.681 58.116 56.400 0.058 0.000 0.803 23 E CB 0.160 29.883 29.700 0.038 0.000 0.750 23 E HN 0.484 nan 8.360 nan 0.000 0.448 24 E N 0.179 120.411 120.200 0.053 0.000 2.110 24 E HA -0.152 4.196 4.350 -0.004 0.000 0.193 24 E C 2.299 178.943 176.600 0.073 0.000 0.988 24 E CA 0.925 57.359 56.400 0.056 0.000 0.804 24 E CB -0.269 29.458 29.700 0.046 0.000 0.745 24 E HN 0.223 nan 8.360 nan 0.000 0.458 25 V N 1.698 121.672 119.914 0.099 0.000 2.261 25 V HA -0.250 3.867 4.120 -0.004 0.000 0.246 25 V C 2.551 178.702 176.094 0.095 0.000 1.047 25 V CA 1.521 63.905 62.300 0.140 0.000 1.015 25 V CB -0.586 31.374 31.823 0.227 0.000 0.642 25 V HN 0.209 nan 8.190 nan 0.000 0.446 26 L N -0.196 121.096 121.223 0.115 0.000 2.141 26 L HA -0.178 4.160 4.340 -0.004 0.000 0.209 26 L C 2.574 179.510 176.870 0.109 0.000 1.094 26 L CA 1.779 56.693 54.840 0.123 0.000 0.763 26 L CB -0.665 41.522 42.059 0.213 0.000 0.908 26 L HN 0.359 nan 8.230 nan 0.000 0.437 27 K N 0.649 121.101 120.400 0.087 0.000 2.026 27 K HA -0.260 4.057 4.320 -0.004 0.000 0.208 27 K C 2.089 178.727 176.600 0.064 0.000 1.048 27 K CA 1.757 58.087 56.287 0.072 0.000 0.929 27 K CB 0.061 32.595 32.500 0.056 0.000 0.713 27 K HN 0.075 nan 8.250 nan 0.000 0.439 28 E N 1.211 121.439 120.200 0.046 0.000 2.058 28 E HA -0.212 4.135 4.350 -0.004 0.000 0.194 28 E C 2.067 178.687 176.600 0.033 0.000 0.997 28 E CA 1.619 58.040 56.400 0.036 0.000 0.801 28 E CB -0.182 29.527 29.700 0.015 0.000 0.746 28 E HN 0.274 nan 8.360 nan 0.000 0.450 29 R N -0.723 119.744 120.500 -0.055 0.000 2.081 29 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 29 R C 2.134 178.473 176.300 0.066 0.000 1.131 29 R CA 1.903 57.912 56.100 -0.152 0.000 0.960 29 R CB -0.445 29.431 30.300 -0.707 0.000 0.856 29 R HN 0.245 nan 8.270 nan 0.000 0.436 30 T N 0.349 114.990 114.554 0.145 0.000 2.788 30 T HA -0.144 4.203 4.350 -0.004 0.000 0.268 30 T C 1.714 176.532 174.700 0.196 0.000 1.044 30 T CA 1.323 63.542 62.100 0.197 0.000 1.139 30 T CB -0.206 68.741 68.868 0.131 0.000 0.867 30 T HN 0.320 nan 8.240 nan 0.000 0.454 31 R N -0.124 120.475 120.500 0.164 0.000 2.073 31 R HA -0.161 4.177 4.340 -0.004 0.000 0.234 31 R C 2.410 178.846 176.300 0.226 0.000 1.134 31 R CA 1.738 57.941 56.100 0.173 0.000 0.952 31 R CB -0.344 30.031 30.300 0.125 0.000 0.850 31 R HN 0.480 nan 8.270 nan 0.000 0.433 32 H N -0.690 118.463 119.070 0.139 0.000 2.353 32 H HA -0.157 4.396 4.556 -0.004 0.000 0.300 32 H C 1.493 176.918 175.328 0.162 0.000 1.090 32 H CA 2.177 58.294 56.048 0.115 0.000 1.327 32 H CB -0.278 29.528 29.762 0.074 0.000 1.383 32 H HN 0.236 nan 8.280 nan 0.000 0.508 33 Y N -0.514 119.806 120.300 0.034 0.000 2.274 33 Y HA -0.191 4.357 4.550 -0.003 0.000 0.290 33 Y C 2.785 178.671 175.900 -0.023 0.000 1.145 33 Y CA 1.768 59.861 58.100 -0.011 0.000 1.203 33 Y CB -0.772 37.742 38.460 0.090 0.000 0.984 33 Y HN 0.471 nan 8.280 nan 0.000 0.533 34 H N 0.560 119.688 119.070 0.096 0.000 2.293 34 H HA -0.151 4.403 4.556 -0.003 0.000 0.300 34 H C 2.074 177.379 175.328 -0.038 0.000 1.082 34 H CA 2.159 58.224 56.048 0.028 0.000 1.308 34 H CB -0.255 29.528 29.762 0.036 0.000 1.375 34 H HN 0.514 nan 8.280 nan 0.000 0.495 35 E N -0.445 119.648 120.200 -0.178 0.000 2.268 35 E HA -0.164 4.183 4.350 -0.004 0.000 0.195 35 E C 1.438 177.873 176.600 -0.274 0.000 0.995 35 E CA 0.981 57.225 56.400 -0.260 0.000 0.836 35 E CB -0.004 29.612 29.700 -0.140 0.000 0.763 35 E HN 0.486 nan 8.360 nan 0.000 0.491 36 Q N 0.562 120.177 119.800 -0.309 0.000 2.360 36 Q HA 0.039 4.376 4.340 -0.004 0.000 0.202 36 Q C -0.263 175.603 176.000 -0.222 0.000 0.915 36 Q CA 0.260 55.877 55.803 -0.310 0.000 0.943 36 Q CB 0.417 28.880 28.738 -0.457 0.000 1.064 36 Q HN 0.424 nan 8.270 nan 0.000 0.511 37 E N 0.994 121.081 120.200 -0.189 0.000 2.360 37 E HA -0.221 4.126 4.350 -0.004 0.000 0.238 37 E C -0.156 176.391 176.600 -0.088 0.000 1.186 37 E CA 0.566 56.894 56.400 -0.120 0.000 0.719 37 E CB -1.117 28.513 29.700 -0.117 0.000 1.236 37 E HN 0.158 nan 8.360 nan 0.000 0.386 38 K N 1.409 121.749 120.400 -0.100 0.000 2.159 38 K HA 0.243 4.560 4.320 -0.004 0.000 0.266 38 K C -0.102 176.540 176.600 0.070 0.000 0.975 38 K CA -0.524 55.689 56.287 -0.123 0.000 0.865 38 K CB 1.117 33.349 32.500 -0.446 0.000 1.087 38 K HN 0.123 nan 8.250 nan 0.000 0.446 39 E N 4.811 125.056 120.200 0.074 0.000 2.376 39 E HA -0.003 4.345 4.350 -0.004 0.000 0.266 39 E C -0.058 176.670 176.600 0.212 0.000 1.009 39 E CA -0.598 55.878 56.400 0.126 0.000 0.902 39 E CB 0.532 30.286 29.700 0.091 0.000 0.972 39 E HN 0.415 nan 8.360 nan 0.000 0.439 40 I N 4.881 125.491 120.570 0.066 0.000 2.752 40 I HA -0.124 4.043 4.170 -0.004 0.000 0.289 40 I C 0.525 176.404 176.117 -0.397 0.000 1.197 40 I CA 0.803 61.910 61.300 -0.322 0.000 1.432 40 I CB 0.039 37.715 38.000 -0.540 0.000 1.359 40 I HN 0.621 nan 8.210 nan 0.000 0.571 41 D N 5.609 125.647 120.400 -0.604 0.000 2.673 41 D HA 0.157 4.794 4.640 -0.004 0.000 0.278 41 D C -0.532 175.160 176.300 -1.014 0.000 1.393 41 D CA -0.283 53.347 54.000 -0.615 0.000 0.805 41 D CB -0.393 40.398 40.800 -0.015 0.000 1.110 41 D HN 0.247 nan 8.370 nan 0.000 0.476 42 F N -2.169 116.877 119.950 -1.506 0.000 2.591 42 F HA 0.813 5.337 4.527 -0.005 0.000 0.309 42 F C -1.651 173.565 175.800 -0.973 0.000 1.098 42 F CA -1.415 56.050 58.000 -0.892 0.000 0.937 42 F CB 1.458 40.215 39.000 -0.406 0.000 1.250 42 F HN -0.189 nan 8.300 nan 0.000 0.447 43 W N 3.834 125.291 121.300 0.261 0.000 3.274 43 W HA 0.469 5.127 4.660 -0.005 0.000 0.327 43 W C -1.807 174.853 176.519 0.234 0.000 1.172 43 W CA -1.040 56.397 57.345 0.154 0.000 1.217 43 W CB 2.304 31.822 29.460 0.096 0.000 1.376 43 W HN 0.648 nan 8.180 nan 0.000 0.507 44 L N 3.553 125.010 121.223 0.390 0.000 2.281 44 L HA 0.563 4.901 4.340 -0.004 0.000 0.285 44 L C -0.689 176.331 176.870 0.250 0.000 1.074 44 L CA -0.133 54.885 54.840 0.296 0.000 0.817 44 L CB 0.871 43.064 42.059 0.224 0.000 1.168 44 L HN 0.147 nan 8.230 nan 0.000 0.434 45 V N 7.376 127.428 119.914 0.229 0.000 2.357 45 V HA 0.402 4.519 4.120 -0.004 0.000 0.281 45 V C -2.242 173.909 176.094 0.094 0.000 1.015 45 V CA -1.381 61.013 62.300 0.157 0.000 0.827 45 V CB 1.269 33.199 31.823 0.178 0.000 1.018 45 V HN 0.709 nan 8.190 nan 0.000 0.432 46 P HA 0.178 nan 4.420 nan 0.000 0.271 46 P C -0.001 177.283 177.300 -0.027 0.000 1.216 46 P CA -0.034 63.081 63.100 0.024 0.000 0.776 46 P CB 0.371 32.085 31.700 0.023 0.000 0.881 47 Q N 1.389 121.155 119.800 -0.057 0.000 2.426 47 Q HA -0.176 4.162 4.340 -0.004 0.000 0.359 47 Q C -1.975 173.918 176.000 -0.178 0.000 1.381 47 Q CA 0.233 55.966 55.803 -0.118 0.000 1.060 47 Q CB -1.452 27.233 28.738 -0.089 0.000 1.253 47 Q HN 0.344 nan 8.270 nan 0.000 0.363 48 P HA -0.041 nan 4.420 nan 0.000 0.265 48 P C 0.165 177.179 177.300 -0.478 0.000 1.193 48 P CA 0.866 63.762 63.100 -0.340 0.000 0.765 48 P CB 1.163 32.596 31.700 -0.444 0.000 0.823 49 A N 4.415 127.048 122.820 -0.310 0.000 2.015 49 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 49 A C 1.783 179.135 177.584 -0.387 0.000 1.163 49 A CA 1.366 53.231 52.037 -0.287 0.000 0.646 49 A CB -1.581 17.313 19.000 -0.177 0.000 0.806 49 A HN 0.656 nan 8.150 nan 0.000 0.448 50 F N -0.578 119.078 119.950 -0.490 0.000 2.269 50 F HA -0.060 4.465 4.527 -0.004 0.000 0.301 50 F C 1.513 176.810 175.800 -0.839 0.000 1.082 50 F CA 1.023 58.545 58.000 -0.797 0.000 1.360 50 F CB -0.704 37.485 39.000 -1.351 0.000 1.041 50 F HN 0.110 nan 8.300 nan 0.000 0.512 51 L N 0.288 120.689 121.223 -1.371 0.000 2.362 51 L HA -0.081 4.256 4.340 -0.004 0.000 0.219 51 L C 1.924 178.572 176.870 -0.369 0.000 1.134 51 L CA 0.947 55.223 54.840 -0.939 0.000 0.807 51 L CB -0.434 41.098 42.059 -0.878 0.000 0.927 51 L HN 0.188 nan 8.230 nan 0.000 0.447 52 E N 0.109 120.121 120.200 -0.313 0.000 2.442 52 E HA 0.111 4.459 4.350 -0.004 0.000 0.195 52 E C 0.859 177.418 176.600 -0.068 0.000 1.030 52 E CA 0.174 56.481 56.400 -0.155 0.000 0.869 52 E CB 0.031 29.641 29.700 -0.151 0.000 0.857 52 E HN 0.307 nan 8.360 nan 0.000 0.505 53 A N 2.484 125.279 122.820 -0.042 0.000 2.531 53 A HA 0.105 4.423 4.320 -0.004 0.000 0.236 53 A C -1.403 176.232 177.584 0.085 0.000 1.062 53 A CA -0.776 51.288 52.037 0.045 0.000 0.760 53 A CB 0.096 19.175 19.000 0.131 0.000 0.995 53 A HN -0.108 nan 8.150 nan 0.000 0.501 54 P HA -0.222 nan 4.420 nan 0.000 0.216 54 P C 1.269 178.589 177.300 0.034 0.000 1.150 54 P CA 1.689 64.807 63.100 0.031 0.000 0.843 54 P CB 0.100 31.808 31.700 0.014 0.000 0.787 55 E N -1.060 119.158 120.200 0.031 0.000 2.409 55 E HA -0.129 4.219 4.350 -0.004 0.000 0.198 55 E C 0.949 177.461 176.600 -0.147 0.000 1.024 55 E CA 1.005 57.371 56.400 -0.056 0.000 0.861 55 E CB -0.939 28.706 29.700 -0.093 0.000 0.788 55 E HN 0.300 nan 8.360 nan 0.000 0.521 56 F N 0.758 120.708 119.950 0.000 0.000 2.664 56 F HA 0.411 4.935 4.527 -0.004 0.000 0.303 56 F C 2.166 177.958 175.800 -0.013 0.000 1.092 56 F CA 0.069 58.075 58.000 0.010 0.000 1.305 56 F CB 0.384 39.377 39.000 -0.011 0.000 1.054 56 F HN 0.055 nan 8.300 nan 0.000 0.565 57 A N -0.014 122.868 122.820 0.102 0.000 1.917 57 A HA -0.218 4.099 4.320 -0.004 0.000 0.219 57 A C 2.095 179.708 177.584 0.050 0.000 1.182 57 A CA 2.308 54.379 52.037 0.056 0.000 0.633 57 A CB -0.518 18.497 19.000 0.025 0.000 0.819 57 A HN 0.227 nan 8.150 nan 0.000 0.448 58 D N -0.278 120.146 120.400 0.040 0.000 2.149 58 D HA -0.055 4.582 4.640 -0.004 0.000 0.201 58 D C 1.883 178.224 176.300 0.068 0.000 0.972 58 D CA 0.975 54.998 54.000 0.038 0.000 0.835 58 D CB -0.283 40.529 40.800 0.020 0.000 0.966 58 D HN 0.523 nan 8.370 nan 0.000 0.476 59 I N 0.822 121.461 120.570 0.114 0.000 2.315 59 I HA -0.220 3.948 4.170 -0.004 0.000 0.248 59 I C 2.445 178.645 176.117 0.138 0.000 1.117 59 I CA 0.913 62.319 61.300 0.177 0.000 1.404 59 I CB -0.074 38.136 38.000 0.350 0.000 1.071 59 I HN -0.061 nan 8.210 nan 0.000 0.419 60 K N 1.391 121.855 120.400 0.108 0.000 2.057 60 K HA -0.150 4.167 4.320 -0.004 0.000 0.206 60 K C 2.221 178.835 176.600 0.022 0.000 1.050 60 K CA 1.346 57.652 56.287 0.032 0.000 0.935 60 K CB -0.075 32.420 32.500 -0.008 0.000 0.715 60 K HN 0.261 nan 8.250 nan 0.000 0.439 61 A N 1.362 124.199 122.820 0.029 0.000 1.940 61 A HA -0.194 4.124 4.320 -0.004 0.000 0.219 61 A C 1.992 179.590 177.584 0.023 0.000 1.176 61 A CA 1.899 53.947 52.037 0.019 0.000 0.631 61 A CB -0.382 18.629 19.000 0.018 0.000 0.814 61 A HN 0.274 nan 8.150 nan 0.000 0.446 62 K N -0.699 119.723 120.400 0.037 0.000 2.296 62 K HA -0.019 4.299 4.320 -0.004 0.000 0.200 62 K C 0.509 177.132 176.600 0.038 0.000 1.048 62 K CA 0.620 56.931 56.287 0.039 0.000 0.966 62 K CB -0.607 31.925 32.500 0.053 0.000 0.754 62 K HN 0.426 nan 8.250 nan 0.000 0.466 63 C N 2.761 122.086 119.300 0.042 0.000 2.347 63 C HA 0.475 4.933 4.460 -0.004 0.000 0.353 63 C C -2.392 172.609 174.990 0.017 0.000 1.273 63 C CA -2.579 56.461 59.018 0.037 0.000 1.861 63 C CB -0.036 27.732 27.740 0.047 0.000 2.420 63 C HN 0.341 nan 8.230 nan 0.000 0.542 64 P HA 0.116 nan 4.420 nan 0.000 0.265 64 P C -0.819 176.485 177.300 0.007 0.000 1.193 64 P CA 0.584 63.690 63.100 0.009 0.000 0.765 64 P CB 0.398 32.104 31.700 0.010 0.000 0.823 65 Q N 3.073 122.872 119.800 -0.002 0.000 2.306 65 Q HA 0.483 4.820 4.340 -0.004 0.000 0.265 65 Q C -2.032 173.965 176.000 -0.005 0.000 1.022 65 Q CA -1.858 53.938 55.803 -0.011 0.000 0.853 65 Q CB 0.098 28.823 28.738 -0.022 0.000 1.327 65 Q HN 0.360 nan 8.270 nan 0.000 0.449 66 P HA 0.340 nan 4.420 nan 0.000 0.272 66 P C -1.228 176.068 177.300 -0.007 0.000 1.223 66 P CA -0.234 62.856 63.100 -0.016 0.000 0.784 66 P CB 0.620 32.311 31.700 -0.014 0.000 0.923 67 A N 0.795 123.599 122.820 -0.026 0.000 2.309 67 A HA 0.893 5.211 4.320 -0.004 0.000 0.317 67 A C -0.906 176.676 177.584 -0.005 0.000 1.134 67 A CA -0.267 51.764 52.037 -0.011 0.000 0.866 67 A CB 1.361 20.333 19.000 -0.047 0.000 1.329 67 A HN 0.644 nan 8.150 nan 0.000 0.477 68 A N -1.102 121.740 122.820 0.037 0.000 2.594 68 A HA 0.888 5.205 4.320 -0.004 0.000 0.295 68 A C -0.583 177.076 177.584 0.126 0.000 1.071 68 A CA 0.085 52.162 52.037 0.066 0.000 0.685 68 A CB 1.182 20.234 19.000 0.086 0.000 1.285 68 A HN 2.537 nan 8.150 nan 0.000 0.405 69 A N 0.749 123.671 122.820 0.171 0.000 2.539 69 A HA 0.807 5.125 4.320 -0.004 0.000 0.296 69 A C -1.258 176.512 177.584 0.310 0.000 1.073 69 A CA -0.398 51.807 52.037 0.280 0.000 0.700 69 A CB 0.981 20.218 19.000 0.394 0.000 1.296 69 A HN 0.837 nan 8.150 nan 0.000 0.405 70 I N 1.977 122.748 120.570 0.334 0.000 2.362 70 I HA 0.398 4.565 4.170 -0.004 0.000 0.289 70 I C -0.809 175.563 176.117 0.426 0.000 0.994 70 I CA -0.255 61.258 61.300 0.354 0.000 1.158 70 I CB 1.307 39.468 38.000 0.268 0.000 1.315 70 I HN 0.472 nan 8.210 nan 0.000 0.451 71 I N 4.975 125.857 120.570 0.520 0.000 2.493 71 I HA 0.512 4.679 4.170 -0.004 0.000 0.298 71 I C -0.049 176.475 176.117 0.678 0.000 0.998 71 I CA -0.360 61.285 61.300 0.575 0.000 1.137 71 I CB 2.079 40.426 38.000 0.577 0.000 1.310 71 I HN 0.478 nan 8.210 nan 0.000 0.445 72 S N 1.414 117.469 115.700 0.592 0.000 2.547 72 S HA 0.322 4.790 4.470 -0.004 0.000 0.270 72 S C 0.311 175.189 174.600 0.463 0.000 1.150 72 S CA -0.371 58.139 58.200 0.518 0.000 0.850 72 S CB 1.641 65.149 63.200 0.514 0.000 1.118 72 S HN 0.762 nan 8.310 nan 0.000 0.461 73 T N 0.088 114.851 114.554 0.348 0.000 3.129 73 T HA 0.208 4.556 4.350 -0.004 0.000 0.251 73 T C 0.420 175.280 174.700 0.266 0.000 1.117 73 T CA -0.018 62.227 62.100 0.241 0.000 1.034 73 T CB -0.407 68.519 68.868 0.095 0.000 0.968 73 T HN 0.410 nan 8.240 nan 0.000 0.526 74 N N 1.682 120.518 118.700 0.226 0.000 2.527 74 N HA 0.212 4.949 4.740 -0.004 0.000 0.236 74 N C 0.932 176.422 175.510 -0.034 0.000 0.999 74 N CA -0.028 53.081 53.050 0.099 0.000 0.935 74 N CB 1.633 40.208 38.487 0.147 0.000 1.132 74 N HN 0.147 nan 8.380 nan 0.000 0.511 75 S N 3.364 118.788 115.700 -0.459 0.000 2.368 75 S HA -0.161 4.307 4.470 -0.004 0.000 0.225 75 S C 1.344 175.775 174.600 -0.282 0.000 1.030 75 S CA 1.446 59.161 58.200 -0.809 0.000 0.999 75 S CB 0.165 62.604 63.200 -1.268 0.000 0.844 75 S HN 0.611 nan 8.310 nan 0.000 0.459 76 Q N 0.183 119.900 119.800 -0.138 0.000 2.084 76 Q HA -0.001 4.337 4.340 -0.004 0.000 0.202 76 Q C 1.714 177.777 176.000 0.106 0.000 0.978 76 Q CA 1.610 57.401 55.803 -0.019 0.000 0.844 76 Q CB -0.695 28.039 28.738 -0.007 0.000 0.898 76 Q HN 0.698 nan 8.270 nan 0.000 0.426 77 F N 0.435 120.376 119.950 -0.015 0.000 2.134 77 F HA -0.181 4.344 4.527 -0.003 0.000 0.299 77 F C 1.541 177.431 175.800 0.150 0.000 1.097 77 F CA 0.976 59.009 58.000 0.056 0.000 1.264 77 F CB -0.167 38.828 39.000 -0.007 0.000 1.001 77 F HN 0.008 nan 8.300 nan 0.000 0.479 78 I N 0.207 120.732 120.570 -0.075 0.000 2.252 78 I HA -0.246 3.922 4.170 -0.004 0.000 0.245 78 I C 2.322 178.366 176.117 -0.122 0.000 1.102 78 I CA 1.677 62.878 61.300 -0.165 0.000 1.385 78 I CB -1.888 36.108 38.000 -0.007 0.000 1.064 78 I HN 0.154 nan 8.210 nan 0.000 0.414 79 T N -0.288 114.230 114.554 -0.060 0.000 2.788 79 T HA -0.239 4.108 4.350 -0.004 0.000 0.268 79 T C 1.558 176.248 174.700 -0.017 0.000 1.044 79 T CA 1.430 63.504 62.100 -0.044 0.000 1.139 79 T CB -0.436 68.415 68.868 -0.029 0.000 0.867 79 T HN 0.526 nan 8.240 nan 0.000 0.454 80 W N 1.667 122.886 121.300 -0.134 0.000 2.363 80 W HA 0.010 4.668 4.660 -0.003 0.000 0.296 80 W C 1.645 178.075 176.519 -0.149 0.000 1.212 80 W CA 0.646 57.925 57.345 -0.111 0.000 1.260 80 W CB -0.540 28.882 29.460 -0.063 0.000 1.131 80 W HN 0.155 nan 8.180 nan 0.000 0.530 81 L N 0.899 121.948 121.223 -0.290 0.000 2.083 81 L HA -0.235 4.102 4.340 -0.004 0.000 0.209 81 L C 2.670 179.316 176.870 -0.373 0.000 1.083 81 L CA 1.883 56.432 54.840 -0.486 0.000 0.752 81 L CB -0.866 40.956 42.059 -0.395 0.000 0.899 81 L HN -0.002 nan 8.230 nan 0.000 0.433 82 K N 0.628 120.880 120.400 -0.247 0.000 2.057 82 K HA -0.175 4.142 4.320 -0.004 0.000 0.207 82 K C 2.118 178.584 176.600 -0.224 0.000 1.049 82 K CA 1.260 57.440 56.287 -0.177 0.000 0.931 82 K CB -0.054 32.373 32.500 -0.122 0.000 0.714 82 K HN 0.243 nan 8.250 nan 0.000 0.440 83 L N 0.397 121.454 121.223 -0.277 0.000 2.083 83 L HA -0.144 4.194 4.340 -0.004 0.000 0.209 83 L C 2.713 179.365 176.870 -0.363 0.000 1.083 83 L CA 1.104 55.779 54.840 -0.276 0.000 0.752 83 L CB -0.352 41.566 42.059 -0.236 0.000 0.899 83 L HN 0.198 nan 8.230 nan 0.000 0.433 84 R N 0.612 120.751 120.500 -0.603 0.000 2.093 84 R HA -0.049 4.289 4.340 -0.004 0.000 0.224 84 R C 1.987 178.112 176.300 -0.292 0.000 1.101 84 R CA 1.436 57.171 56.100 -0.609 0.000 0.979 84 R CB -0.224 29.360 30.300 -1.193 0.000 0.877 84 R HN 0.257 nan 8.270 nan 0.000 0.441 85 L N -0.683 120.418 121.223 -0.202 0.000 2.253 85 L HA 0.211 4.549 4.340 -0.004 0.000 0.205 85 L C 1.001 177.934 176.870 0.104 0.000 1.078 85 L CA 0.854 55.729 54.840 0.058 0.000 0.805 85 L CB -0.169 41.980 42.059 0.151 0.000 0.963 85 L HN 0.234 nan 8.230 nan 0.000 0.459 86 E N -1.652 118.492 120.200 -0.094 0.000 4.609 86 E HA -0.350 3.997 4.350 -0.004 0.000 0.178 86 E C 0.348 176.740 176.600 -0.348 0.000 1.274 86 E CA 2.113 58.361 56.400 -0.254 0.000 2.344 86 E CB -1.324 28.145 29.700 -0.384 0.000 1.833 86 E HN 0.382 nan 8.360 nan 0.000 0.404 87 Y N 1.405 121.556 120.300 -0.249 0.000 3.028 87 Y HA 0.253 4.801 4.550 -0.004 0.000 0.381 87 Y C 0.506 176.149 175.900 -0.428 0.000 1.139 87 Y CA 0.353 58.169 58.100 -0.474 0.000 2.013 87 Y CB -0.054 37.826 38.460 -0.968 0.000 2.146 87 Y HN 0.142 nan 8.280 nan 0.000 0.412 88 V N -2.519 117.330 119.914 -0.108 0.000 3.202 88 V HA 0.897 5.015 4.120 -0.004 0.000 0.306 88 V C -0.674 175.428 176.094 0.013 0.000 1.283 88 V CA -1.345 60.948 62.300 -0.011 0.000 1.065 88 V CB 1.851 33.708 31.823 0.056 0.000 1.079 88 V HN -0.087 nan 8.190 nan 0.000 0.448 89 V N -1.321 118.643 119.914 0.085 0.000 3.001 89 V HA 1.033 5.151 4.120 -0.004 0.000 0.314 89 V C -0.106 176.050 176.094 0.103 0.000 1.099 89 V CA 0.189 62.546 62.300 0.094 0.000 0.989 89 V CB 1.432 33.347 31.823 0.154 0.000 1.040 89 V HN 1.711 nan 8.190 nan 0.000 0.434 90 T N -0.575 113.977 114.554 -0.003 0.000 2.916 90 T HA 1.012 5.360 4.350 -0.004 0.000 0.292 90 T C 0.007 174.482 174.700 -0.375 0.000 1.064 90 T CA -0.148 61.830 62.100 -0.204 0.000 1.011 90 T CB 1.671 70.451 68.868 -0.148 0.000 1.152 90 T HN 2.051 nan 8.240 nan 0.000 0.510 91 G N 0.167 108.430 108.800 -0.895 0.000 2.427 91 G HA2 0.634 4.591 3.960 -0.004 0.000 0.306 91 G HA3 0.634 4.591 3.960 -0.004 0.000 0.306 91 G C -1.960 172.647 174.900 -0.488 0.000 1.280 91 G CA -0.574 44.188 45.100 -0.563 0.000 0.837 91 G HN 1.143 nan 8.290 nan 0.000 0.482 92 E N -1.687 118.531 120.200 0.030 0.000 2.430 92 E HA 0.763 5.111 4.350 -0.004 0.000 0.279 92 E C -1.485 175.279 176.600 0.273 0.000 1.003 92 E CA -1.169 55.221 56.400 -0.018 0.000 0.801 92 E CB 2.507 32.036 29.700 -0.284 0.000 1.313 92 E HN 1.218 nan 8.360 nan 0.000 0.459 93 F N -1.648 118.360 119.950 0.097 0.000 2.693 93 F HA 0.677 5.202 4.527 -0.004 0.000 0.309 93 F C -1.339 174.523 175.800 0.104 0.000 1.129 93 F CA -1.020 57.065 58.000 0.141 0.000 0.948 93 F CB 1.652 40.805 39.000 0.256 0.000 1.315 93 F HN 0.322 nan 8.300 nan 0.000 0.447 94 S N 1.237 117.146 115.700 0.350 0.000 2.541 94 S HA 0.933 5.401 4.470 -0.004 0.000 0.283 94 S C -0.454 174.369 174.600 0.371 0.000 1.196 94 S CA -0.137 58.218 58.200 0.258 0.000 1.062 94 S CB 1.352 64.645 63.200 0.154 0.000 1.009 94 S HN 1.130 nan 8.310 nan 0.000 0.502 95 A N 3.260 126.296 122.820 0.360 0.000 2.601 95 A HA 0.802 5.119 4.320 -0.004 0.000 0.291 95 A C -3.314 174.426 177.584 0.259 0.000 1.075 95 A CA -1.547 50.651 52.037 0.268 0.000 0.671 95 A CB 0.614 19.729 19.000 0.192 0.000 1.277 95 A HN 0.525 nan 8.150 nan 0.000 0.417 96 P HA 0.466 nan 4.420 nan 0.000 0.278 96 P C -0.217 177.127 177.300 0.073 0.000 1.238 96 P CA 0.030 63.173 63.100 0.072 0.000 0.794 96 P CB 1.346 33.069 31.700 0.038 0.000 0.955 97 S N -0.304 115.427 115.700 0.053 0.000 2.806 97 S HA 0.308 4.776 4.470 -0.004 0.000 0.306 97 S C 1.057 175.671 174.600 0.024 0.000 1.167 97 S CA -0.620 57.610 58.200 0.049 0.000 0.847 97 S CB 1.285 64.527 63.200 0.070 0.000 1.216 97 S HN 0.446 nan 8.310 nan 0.000 0.532 98 E N 0.253 120.467 120.200 0.022 0.000 2.110 98 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 98 E C 1.604 178.205 176.600 0.002 0.000 0.988 98 E CA 1.974 58.380 56.400 0.010 0.000 0.804 98 E CB -0.402 29.305 29.700 0.012 0.000 0.745 98 E HN 0.838 nan 8.360 nan 0.000 0.458 99 T N -1.683 112.876 114.554 0.009 0.000 3.054 99 T HA 0.133 4.480 4.350 -0.004 0.000 0.259 99 T C 1.158 175.843 174.700 -0.025 0.000 1.092 99 T CA 0.165 62.265 62.100 0.000 0.000 1.121 99 T CB 0.094 68.976 68.868 0.023 0.000 0.912 99 T HN 0.087 nan 8.240 nan 0.000 0.489 100 I N 2.736 123.290 120.570 -0.028 0.000 2.862 100 I HA 0.273 4.441 4.170 -0.004 0.000 0.285 100 I C -1.944 174.141 176.117 -0.054 0.000 1.339 100 I CA -2.264 58.987 61.300 -0.081 0.000 1.002 100 I CB 1.990 39.905 38.000 -0.142 0.000 1.618 100 I HN -0.059 nan 8.210 nan 0.000 0.593 101 P HA -0.041 nan 4.420 nan 0.000 0.225 101 P C -0.099 177.166 177.300 -0.057 0.000 1.156 101 P CA 1.041 64.118 63.100 -0.038 0.000 0.787 101 P CB 0.158 31.838 31.700 -0.034 0.000 0.802 102 N N 0.650 119.298 118.700 -0.087 0.000 2.762 102 N HA 0.155 4.893 4.740 -0.004 0.000 0.252 102 N C -1.922 173.498 175.510 -0.150 0.000 1.269 102 N CA -1.588 51.397 53.050 -0.110 0.000 0.799 102 N CB 0.942 39.372 38.487 -0.095 0.000 1.173 102 N HN 0.028 nan 8.380 nan 0.000 0.516 103 P HA -0.185 nan 4.420 nan 0.000 0.217 103 P C 0.474 177.666 177.300 -0.180 0.000 1.148 103 P CA 1.195 64.139 63.100 -0.259 0.000 0.828 103 P CB 0.507 31.780 31.700 -0.710 0.000 0.783 104 L N -1.862 119.219 121.223 -0.236 0.000 2.667 104 L HA 0.331 4.669 4.340 -0.004 0.000 0.232 104 L C 1.204 178.003 176.870 -0.119 0.000 1.138 104 L CA -0.583 54.139 54.840 -0.197 0.000 0.921 104 L CB -0.254 41.536 42.059 -0.447 0.000 1.180 104 L HN -0.159 nan 8.230 nan 0.000 0.487 105 A N 0.382 123.137 122.820 -0.108 0.000 2.462 105 A HA 0.355 4.672 4.320 -0.004 0.000 0.243 105 A C 0.346 177.885 177.584 -0.074 0.000 1.076 105 A CA 0.175 52.159 52.037 -0.089 0.000 0.773 105 A CB 0.550 19.494 19.000 -0.095 0.000 1.010 105 A HN 0.163 nan 8.150 nan 0.000 0.493 106 S N 1.501 117.165 115.700 -0.060 0.000 2.472 106 S HA 0.562 5.030 4.470 -0.004 0.000 0.303 106 S C -0.326 174.234 174.600 -0.067 0.000 1.099 106 S CA -0.679 57.487 58.200 -0.057 0.000 1.077 106 S CB 0.360 63.546 63.200 -0.024 0.000 1.031 106 S HN 0.567 nan 8.310 nan 0.000 0.487 107 L N 4.474 125.646 121.223 -0.084 0.000 2.783 107 L HA 0.571 4.909 4.340 -0.004 0.000 0.235 107 L C 0.696 177.530 176.870 -0.060 0.000 1.260 107 L CA -0.151 54.643 54.840 -0.078 0.000 1.184 107 L CB -0.978 41.020 42.059 -0.101 0.000 1.472 107 L HN 1.039 nan 8.230 nan 0.000 0.426 108 A N 0.000 122.794 122.820 -0.044 0.000 2.254 108 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 108 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 108 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486