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 1p84_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.340 176.300 0.066 0.000 2.045 1 D CA 0.000 54.049 54.000 0.081 0.000 0.868 1 D CB 0.000 40.856 40.800 0.093 0.000 0.688 2 I N 1.875 122.474 120.570 0.048 0.000 2.938 2 I HA 0.259 4.429 4.170 0.000 0.000 0.285 2 I C 0.747 176.896 176.117 0.054 0.000 1.182 2 I CA 0.325 61.599 61.300 -0.044 0.000 1.388 2 I CB 0.335 38.121 38.000 -0.357 0.000 1.390 2 I HN 0.345 nan 8.210 nan 0.000 0.600 3 E N 4.304 124.523 120.200 0.031 0.000 2.321 3 E HA 0.609 4.960 4.350 0.000 0.000 0.281 3 E C -1.796 174.849 176.600 0.075 0.000 0.910 3 E CA -0.898 55.559 56.400 0.094 0.000 0.770 3 E CB 1.146 30.899 29.700 0.088 0.000 1.225 3 E HN 0.183 nan 8.360 nan 0.000 0.417 4 L N 1.567 122.857 121.223 0.110 0.000 2.416 4 L HA 0.558 4.898 4.340 0.000 0.000 0.262 4 L C 0.089 177.011 176.870 0.086 0.000 1.093 4 L CA -0.246 54.648 54.840 0.090 0.000 0.801 4 L CB 1.750 43.861 42.059 0.088 0.000 1.191 4 L HN 0.721 nan 8.230 nan 0.000 0.459 5 T N 0.880 115.480 114.554 0.076 0.000 3.008 5 T HA 0.271 4.622 4.350 0.000 0.000 0.328 5 T C -0.548 174.198 174.700 0.076 0.000 1.020 5 T CA -0.562 61.580 62.100 0.071 0.000 1.043 5 T CB 0.624 69.528 68.868 0.059 0.000 1.010 5 T HN 0.407 nan 8.240 nan 0.000 0.466 6 Q N 2.213 122.058 119.800 0.074 0.000 2.324 6 Q HA 0.352 4.692 4.340 0.000 0.000 0.257 6 Q C 0.112 176.157 176.000 0.075 0.000 1.080 6 Q CA 0.013 55.868 55.803 0.086 0.000 0.907 6 Q CB 0.656 29.435 28.738 0.068 0.000 1.274 6 Q HN 0.506 nan 8.270 nan 0.000 0.434 7 T N 3.654 118.261 114.554 0.088 0.000 2.886 7 T HA 0.495 4.845 4.350 0.000 0.000 0.292 7 T C -2.590 172.148 174.700 0.065 0.000 1.012 7 T CA -2.254 59.884 62.100 0.063 0.000 0.982 7 T CB 1.423 70.322 68.868 0.050 0.000 1.018 7 T HN 0.276 nan 8.240 nan 0.000 0.451 8 P HA 0.245 nan 4.420 nan 0.000 0.272 8 P C -0.672 176.644 177.300 0.026 0.000 1.223 8 P CA -0.342 62.772 63.100 0.025 0.000 0.784 8 P CB 0.694 32.400 31.700 0.009 0.000 0.923 9 V N 2.030 121.956 119.914 0.020 0.000 2.368 9 V HA 0.055 4.175 4.120 0.000 0.000 0.266 9 V C 0.747 176.847 176.094 0.010 0.000 1.045 9 V CA -0.018 62.291 62.300 0.016 0.000 0.899 9 V CB -0.289 31.544 31.823 0.017 0.000 1.006 9 V HN 0.764 nan 8.190 nan 0.000 0.470 10 S N 3.557 119.262 115.700 0.007 0.000 3.484 10 S HA -0.175 4.295 4.470 0.000 0.000 0.384 10 S C -0.379 174.226 174.600 0.007 0.000 0.932 10 S CA 0.169 58.375 58.200 0.010 0.000 1.293 10 S CB -1.009 62.199 63.200 0.013 0.000 0.919 10 S HN 0.631 nan 8.310 nan 0.000 0.540 11 L N 1.531 122.754 121.223 -0.001 0.000 2.325 11 L HA 0.801 5.141 4.340 0.000 0.000 0.279 11 L C 0.378 177.241 176.870 -0.011 0.000 1.054 11 L CA 0.308 55.144 54.840 -0.007 0.000 0.804 11 L CB 1.057 43.107 42.059 -0.015 0.000 1.200 11 L HN 0.473 nan 8.230 nan 0.000 0.436 12 A N 3.477 126.292 122.820 -0.008 0.000 2.248 12 A HA 0.993 5.313 4.320 0.000 0.000 0.316 12 A C -0.425 177.148 177.584 -0.018 0.000 1.101 12 A CA 0.225 52.257 52.037 -0.008 0.000 0.875 12 A CB 1.064 20.065 19.000 0.001 0.000 1.207 12 A HN 1.177 nan 8.150 nan 0.000 0.504 13 A N -0.913 121.897 122.820 -0.017 0.000 2.594 13 A HA 0.753 5.073 4.320 0.000 0.000 0.307 13 A C 0.160 177.733 177.584 -0.018 0.000 1.203 13 A CA 0.179 52.201 52.037 -0.024 0.000 0.644 13 A CB -0.137 18.839 19.000 -0.041 0.000 1.349 13 A HN 1.021 nan 8.150 nan 0.000 0.510 14 S N -1.229 114.457 115.700 -0.022 0.000 2.552 14 S HA 0.462 4.932 4.470 0.000 0.000 0.271 14 S C 0.454 175.046 174.600 -0.015 0.000 1.168 14 S CA -0.176 58.014 58.200 -0.017 0.000 1.026 14 S CB -0.012 63.177 63.200 -0.019 0.000 1.120 14 S HN 0.510 nan 8.310 nan 0.000 0.514 15 L N 0.996 122.212 121.223 -0.012 0.000 2.629 15 L HA 0.405 4.745 4.340 0.000 0.000 0.230 15 L C 0.946 177.808 176.870 -0.014 0.000 1.151 15 L CA 0.335 55.170 54.840 -0.008 0.000 0.924 15 L CB -0.281 41.776 42.059 -0.003 0.000 1.137 15 L HN 0.781 nan 8.230 nan 0.000 0.457 16 G N 0.056 108.841 108.800 -0.025 0.000 3.247 16 G HA2 0.374 4.334 3.960 0.000 0.000 0.243 16 G HA3 0.374 4.334 3.960 0.000 0.000 0.243 16 G C -1.631 173.243 174.900 -0.043 0.000 3.838 16 G CA -0.534 44.545 45.100 -0.034 0.000 0.438 16 G HN 0.075 nan 8.290 nan 0.000 0.304 17 D N 0.168 120.533 120.400 -0.059 0.000 2.706 17 D HA 0.370 5.010 4.640 0.000 0.000 0.227 17 D C 0.138 176.385 176.300 -0.088 0.000 1.233 17 D CA -1.061 52.900 54.000 -0.064 0.000 0.768 17 D CB 0.968 41.738 40.800 -0.050 0.000 1.490 17 D HN 0.479 nan 8.370 nan 0.000 0.458 18 R N -0.331 120.115 120.500 -0.091 0.000 2.638 18 R HA 0.450 4.790 4.340 0.000 0.000 0.268 18 R C -0.222 176.010 176.300 -0.113 0.000 1.006 18 R CA -0.660 55.372 56.100 -0.113 0.000 1.088 18 R CB 0.167 30.408 30.300 -0.099 0.000 0.950 18 R HN 0.342 nan 8.270 nan 0.000 0.419 19 V N 1.272 121.099 119.914 -0.144 0.000 2.808 19 V HA 0.546 4.666 4.120 0.000 0.000 0.308 19 V C -1.284 174.717 176.094 -0.156 0.000 1.099 19 V CA -0.365 61.851 62.300 -0.140 0.000 0.920 19 V CB 2.839 34.566 31.823 -0.159 0.000 1.014 19 V HN 0.968 nan 8.190 nan 0.000 0.425 20 T N 8.176 122.659 114.554 -0.120 0.000 2.815 20 T HA 0.639 4.989 4.350 0.000 0.000 0.289 20 T C -0.339 174.313 174.700 -0.079 0.000 1.000 20 T CA -0.082 61.952 62.100 -0.111 0.000 0.958 20 T CB 0.806 69.627 68.868 -0.078 0.000 0.944 20 T HN 0.559 nan 8.240 nan 0.000 0.442 21 I N 2.328 122.843 120.570 -0.091 0.000 2.822 21 I HA 0.720 4.890 4.170 0.000 0.000 0.312 21 I C 0.412 176.598 176.117 0.115 0.000 1.011 21 I CA -0.781 60.523 61.300 0.007 0.000 1.105 21 I CB 2.007 40.014 38.000 0.013 0.000 1.291 21 I HN 0.693 nan 8.210 nan 0.000 0.474 22 S N 1.688 117.532 115.700 0.240 0.000 2.638 22 S HA 0.715 5.185 4.470 0.000 0.000 0.274 22 S C -1.408 173.398 174.600 0.343 0.000 1.157 22 S CA -0.728 57.667 58.200 0.325 0.000 0.826 22 S CB 1.887 65.190 63.200 0.170 0.000 1.139 22 S HN 0.645 nan 8.310 nan 0.000 0.474 23 c N 1.039 119.835 118.600 0.328 0.000 2.516 23 c HA 0.760 5.330 4.570 0.000 0.000 0.338 23 c C -0.346 173.866 174.090 0.204 0.000 1.132 23 c CA -0.577 55.870 56.329 0.197 0.000 1.310 23 c CB 1.159 43.695 42.510 0.044 0.000 1.898 23 c HN 1.000 nan 8.230 nan 0.000 0.452 24 R N 2.156 122.733 120.500 0.129 0.000 2.439 24 R HA 0.726 5.066 4.340 0.000 0.000 0.310 24 R C -0.203 176.144 176.300 0.078 0.000 0.955 24 R CA -0.037 56.121 56.100 0.098 0.000 0.853 24 R CB 1.197 31.529 30.300 0.053 0.000 1.171 24 R HN 0.906 nan 8.270 nan 0.000 0.449 25 A N 1.992 124.858 122.820 0.077 0.000 2.271 25 A HA 0.282 4.602 4.320 0.000 0.000 0.288 25 A C 1.009 178.597 177.584 0.007 0.000 1.094 25 A CA -0.130 51.925 52.037 0.029 0.000 0.828 25 A CB 1.028 20.026 19.000 -0.003 0.000 1.091 25 A HN 0.951 nan 8.150 nan 0.000 0.493 26 S N -0.018 115.676 115.700 -0.011 0.000 2.377 26 S HA -0.037 4.433 4.470 0.000 0.000 0.223 26 S C 1.011 175.600 174.600 -0.019 0.000 1.030 26 S CA 1.134 59.329 58.200 -0.008 0.000 0.970 26 S CB -0.327 62.873 63.200 -0.001 0.000 0.830 26 S HN 0.814 nan 8.310 nan 0.000 0.473 27 Q N 0.745 120.520 119.800 -0.042 0.000 2.293 27 Q HA 0.385 4.725 4.340 0.000 0.000 0.216 27 Q C -1.586 174.394 176.000 -0.035 0.000 1.003 27 Q CA -0.759 55.021 55.803 -0.039 0.000 0.995 27 Q CB 1.046 29.753 28.738 -0.050 0.000 1.172 27 Q HN 0.304 nan 8.270 nan 0.000 0.518 28 D N 0.725 121.111 120.400 -0.022 0.000 2.274 28 D HA 0.324 4.964 4.640 0.000 0.000 0.239 28 D C -0.921 175.381 176.300 0.003 0.000 1.104 28 D CA -0.403 53.593 54.000 -0.007 0.000 0.840 28 D CB 0.531 41.328 40.800 -0.006 0.000 1.100 28 D HN 0.407 nan 8.370 nan 0.000 0.477 29 I N 1.270 121.857 120.570 0.029 0.000 2.382 29 I HA 0.444 4.614 4.170 0.000 0.000 0.286 29 I C 0.679 176.807 176.117 0.017 0.000 1.002 29 I CA -0.959 60.366 61.300 0.042 0.000 1.135 29 I CB 1.590 39.599 38.000 0.014 0.000 1.288 29 I HN 0.141 nan 8.210 nan 0.000 0.448 30 N N 5.003 123.667 118.700 -0.060 0.000 2.100 30 N HA -0.288 4.452 4.740 0.000 0.000 0.199 30 N C 0.655 175.987 175.510 -0.297 0.000 1.017 30 N CA 2.450 55.358 53.050 -0.237 0.000 0.890 30 N CB -0.412 37.779 38.487 -0.493 0.000 1.080 30 N HN 0.881 nan 8.380 nan 0.000 0.525 31 N N -3.718 114.652 118.700 -0.550 0.000 1.850 31 N HA 0.106 4.846 4.740 0.000 0.000 0.225 31 N C -1.218 173.885 175.510 -0.678 0.000 1.455 31 N CA -0.224 52.497 53.050 -0.547 0.000 0.689 31 N CB 0.260 38.235 38.487 -0.854 0.000 1.034 31 N HN -0.071 nan 8.380 nan 0.000 0.581 32 F N 2.192 121.905 119.950 -0.395 0.000 2.670 32 F HA 0.232 4.759 4.527 0.000 0.000 0.345 32 F C -0.056 175.344 175.800 -0.668 0.000 1.303 32 F CA 0.071 57.711 58.000 -0.600 0.000 1.172 32 F CB -0.380 38.132 39.000 -0.813 0.000 1.602 32 F HN 0.041 nan 8.300 nan 0.000 0.679 33 L N 3.008 124.059 121.223 -0.287 0.000 2.446 33 L HA 0.446 4.786 4.340 0.000 0.000 0.268 33 L C -0.859 175.938 176.870 -0.123 0.000 0.975 33 L CA -0.304 54.341 54.840 -0.325 0.000 0.848 33 L CB 1.048 42.634 42.059 -0.788 0.000 1.225 33 L HN 0.291 nan 8.230 nan 0.000 0.410 34 N N 3.227 121.867 118.700 -0.100 0.000 2.482 34 N HA 0.624 5.364 4.740 0.000 0.000 0.279 34 N C -1.777 173.544 175.510 -0.315 0.000 1.182 34 N CA -0.487 52.492 53.050 -0.118 0.000 0.969 34 N CB 0.984 39.322 38.487 -0.248 0.000 1.201 34 N HN 0.400 nan 8.380 nan 0.000 0.523 35 W N 1.053 122.209 121.300 -0.240 0.000 2.647 35 W HA 0.380 5.040 4.660 -0.000 0.000 0.328 35 W C -1.264 175.117 176.519 -0.230 0.000 1.018 35 W CA -0.511 56.788 57.345 -0.078 0.000 1.245 35 W CB 0.565 30.064 29.460 0.065 0.000 1.356 35 W HN 0.397 nan 8.180 nan 0.000 0.443 36 Y N 1.432 121.933 120.300 0.335 0.000 2.420 36 Y HA 0.412 4.962 4.550 0.000 0.000 0.334 36 Y C 0.297 176.299 175.900 0.170 0.000 1.094 36 Y CA -1.125 57.092 58.100 0.195 0.000 1.126 36 Y CB 1.727 40.276 38.460 0.147 0.000 1.217 36 Y HN 0.280 nan 8.280 nan 0.000 0.462 37 Q N 3.081 122.959 119.800 0.130 0.000 2.357 37 Q HA 0.187 4.527 4.340 0.000 0.000 0.266 37 Q C -1.153 174.827 176.000 -0.032 0.000 1.021 37 Q CA -0.749 54.970 55.803 -0.140 0.000 0.784 37 Q CB 1.213 29.765 28.738 -0.310 0.000 1.243 37 Q HN 0.687 nan 8.270 nan 0.000 0.465 38 Q N 5.022 124.849 119.800 0.044 0.000 2.421 38 Q HA 0.169 4.509 4.340 0.000 0.000 0.242 38 Q C -0.748 175.274 176.000 0.036 0.000 1.024 38 Q CA -0.397 55.446 55.803 0.068 0.000 0.891 38 Q CB 0.667 29.515 28.738 0.183 0.000 1.222 38 Q HN 0.471 nan 8.270 nan 0.000 0.483 39 K N 3.976 124.381 120.400 0.009 0.000 2.336 39 K HA 0.035 4.355 4.320 0.000 0.000 0.262 39 K C -1.822 174.800 176.600 0.037 0.000 0.992 39 K CA -1.336 54.962 56.287 0.019 0.000 0.927 39 K CB 0.194 32.702 32.500 0.013 0.000 0.956 39 K HN 0.433 nan 8.250 nan 0.000 0.495 40 P HA -0.122 nan 4.420 nan 0.000 0.225 40 P C 0.282 177.600 177.300 0.031 0.000 1.148 40 P CA 1.167 64.294 63.100 0.045 0.000 0.779 40 P CB 0.151 31.879 31.700 0.047 0.000 0.780 41 D N -2.468 117.946 120.400 0.023 0.000 2.342 41 D HA 0.097 4.737 4.640 0.000 0.000 0.221 41 D C 1.287 177.591 176.300 0.006 0.000 1.101 41 D CA 0.488 54.496 54.000 0.014 0.000 0.837 41 D CB -0.153 40.654 40.800 0.013 0.000 0.938 41 D HN 0.178 nan 8.370 nan 0.000 0.508 42 G N 0.702 109.505 108.800 0.004 0.000 2.258 42 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 42 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 42 G C 0.514 175.401 174.900 -0.022 0.000 1.006 42 G CA 0.172 45.266 45.100 -0.011 0.000 0.620 42 G HN 0.387 nan 8.290 nan 0.000 0.511 43 T N 1.645 116.191 114.554 -0.013 0.000 2.799 43 T HA 0.472 4.822 4.350 0.000 0.000 0.296 43 T C 0.287 174.974 174.700 -0.021 0.000 0.947 43 T CA 0.551 62.641 62.100 -0.017 0.000 1.141 43 T CB 1.278 70.141 68.868 -0.007 0.000 0.891 43 T HN 0.634 nan 8.240 nan 0.000 0.533 44 I N 3.702 124.251 120.570 -0.035 0.000 2.378 44 I HA 0.511 4.681 4.170 0.000 0.000 0.291 44 I C -0.408 175.706 176.117 -0.006 0.000 0.992 44 I CA -0.739 60.541 61.300 -0.032 0.000 1.154 44 I CB 0.816 38.760 38.000 -0.095 0.000 1.315 44 I HN 0.453 nan 8.210 nan 0.000 0.448 45 K N 6.115 126.526 120.400 0.018 0.000 2.295 45 K HA 0.507 4.827 4.320 0.000 0.000 0.239 45 K C -1.398 175.227 176.600 0.040 0.000 0.991 45 K CA -0.947 55.339 56.287 -0.002 0.000 0.845 45 K CB 2.341 34.814 32.500 -0.045 0.000 1.197 45 K HN 0.444 nan 8.250 nan 0.000 0.441 46 L N 2.554 123.706 121.223 -0.118 0.000 2.307 46 L HA 0.296 4.636 4.340 0.000 0.000 0.282 46 L C -0.227 176.486 176.870 -0.262 0.000 1.051 46 L CA 0.355 55.037 54.840 -0.263 0.000 0.804 46 L CB 0.714 42.484 42.059 -0.482 0.000 1.197 46 L HN 0.734 nan 8.230 nan 0.000 0.431 47 L N 4.531 125.650 121.223 -0.174 0.000 2.600 47 L HA 0.388 4.728 4.340 0.000 0.000 0.213 47 L C -0.326 176.551 176.870 0.012 0.000 1.045 47 L CA 0.004 54.771 54.840 -0.122 0.000 0.863 47 L CB 0.467 42.416 42.059 -0.185 0.000 1.189 47 L HN 0.410 nan 8.230 nan 0.000 0.484 48 I N -0.275 120.349 120.570 0.091 0.000 2.722 48 I HA 0.306 4.476 4.170 0.000 0.000 0.295 48 I C -1.362 174.917 176.117 0.272 0.000 1.161 48 I CA -0.605 60.809 61.300 0.190 0.000 1.032 48 I CB 2.031 40.135 38.000 0.173 0.000 1.244 48 I HN -0.026 nan 8.210 nan 0.000 0.421 49 Y N 2.792 123.147 120.300 0.092 0.000 2.576 49 Y HA 0.558 5.108 4.550 0.000 0.000 0.346 49 Y C -0.079 175.959 175.900 0.230 0.000 1.018 49 Y CA -2.345 55.820 58.100 0.109 0.000 1.050 49 Y CB 0.476 38.972 38.460 0.061 0.000 1.280 49 Y HN 0.577 nan 8.280 nan 0.000 0.474 50 Y N 2.202 122.605 120.300 0.173 0.000 3.001 50 Y HA -0.333 4.217 4.550 -0.000 0.000 0.199 50 Y C 1.402 177.292 175.900 -0.018 0.000 1.320 50 Y CA 1.912 60.052 58.100 0.067 0.000 0.974 50 Y CB -1.170 37.321 38.460 0.052 0.000 1.291 50 Y HN 1.284 nan 8.280 nan 0.000 0.465 51 T N -1.620 112.888 114.554 -0.076 0.000 10.479 51 T HA -0.397 3.953 4.350 0.000 0.000 0.411 51 T C 0.973 175.704 174.700 0.052 0.000 1.504 51 T CA 3.081 65.171 62.100 -0.017 0.000 2.475 51 T CB -1.443 67.376 68.868 -0.082 0.000 2.895 51 T HN 1.591 nan 8.240 nan 0.000 1.096 52 S N -1.789 113.909 115.700 -0.003 0.000 2.760 52 S HA 0.362 4.832 4.470 0.000 0.000 0.263 52 S C 0.030 174.588 174.600 -0.070 0.000 1.007 52 S CA -0.562 57.628 58.200 -0.017 0.000 1.358 52 S CB 0.314 63.507 63.200 -0.012 0.000 1.228 52 S HN 0.584 nan 8.310 nan 0.000 0.684 53 R N 1.493 121.880 120.500 -0.188 0.000 2.248 53 R HA 0.443 4.783 4.340 0.000 0.000 0.328 53 R C -1.034 175.091 176.300 -0.292 0.000 1.067 53 R CA -0.498 55.382 56.100 -0.367 0.000 0.924 53 R CB 0.401 30.238 30.300 -0.772 0.000 1.013 53 R HN 0.203 nan 8.270 nan 0.000 0.454 54 L N 3.234 124.413 121.223 -0.074 0.000 2.456 54 L HA 0.046 4.386 4.340 0.000 0.000 0.272 54 L C 1.067 178.073 176.870 0.226 0.000 1.189 54 L CA 0.629 55.509 54.840 0.067 0.000 0.846 54 L CB -0.006 42.084 42.059 0.052 0.000 1.111 54 L HN 0.458 nan 8.230 nan 0.000 0.475 55 H N 2.160 121.334 119.070 0.173 0.000 2.499 55 H HA 0.487 5.043 4.556 0.000 0.000 0.352 55 H C -0.522 174.850 175.328 0.073 0.000 1.237 55 H CA -0.680 55.476 56.048 0.179 0.000 1.343 55 H CB 1.484 31.293 29.762 0.079 0.000 1.578 55 H HN 0.694 nan 8.280 nan 0.000 0.577 56 A N 0.813 123.323 122.820 -0.517 0.000 2.515 56 A HA 0.362 4.682 4.320 0.000 0.000 0.263 56 A C 1.318 178.909 177.584 0.011 0.000 1.096 56 A CA 0.784 52.686 52.037 -0.225 0.000 0.769 56 A CB -0.924 17.888 19.000 -0.312 0.000 1.040 56 A HN 1.036 nan 8.150 nan 0.000 0.505 57 G N 1.164 109.980 108.800 0.026 0.000 2.313 57 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 57 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 57 G C 0.638 175.565 174.900 0.045 0.000 1.023 57 G CA 0.294 45.423 45.100 0.048 0.000 0.626 57 G HN 2.287 nan 8.290 nan 0.000 0.503 58 V N 1.006 120.941 119.914 0.034 0.000 2.540 58 V HA 0.570 4.690 4.120 0.000 0.000 0.297 58 V C -1.184 174.936 176.094 0.044 0.000 1.024 58 V CA -1.367 60.906 62.300 -0.044 0.000 1.105 58 V CB 0.294 32.012 31.823 -0.175 0.000 0.938 58 V HN 0.229 nan 8.190 nan 0.000 0.482 59 P HA 0.146 nan 4.420 nan 0.000 0.269 59 P C 1.087 178.539 177.300 0.254 0.000 1.217 59 P CA 0.469 63.693 63.100 0.207 0.000 0.783 59 P CB 0.615 32.478 31.700 0.270 0.000 0.898 60 S N 2.237 118.031 115.700 0.156 0.000 2.442 60 S HA -0.213 4.257 4.470 0.000 0.000 0.236 60 S C 1.288 175.958 174.600 0.118 0.000 1.007 60 S CA 0.687 58.958 58.200 0.119 0.000 0.965 60 S CB -0.769 62.471 63.200 0.065 0.000 0.773 60 S HN 0.545 nan 8.310 nan 0.000 0.504 61 R N 0.153 120.717 120.500 0.107 0.000 2.366 61 R HA 0.188 4.528 4.340 0.000 0.000 0.201 61 R C -0.734 175.467 176.300 -0.166 0.000 1.057 61 R CA 0.199 56.276 56.100 -0.038 0.000 1.086 61 R CB -0.798 29.438 30.300 -0.108 0.000 0.914 61 R HN 0.406 nan 8.270 nan 0.000 0.476 62 F N 0.386 120.325 119.950 -0.018 0.000 2.469 62 F HA 0.367 4.893 4.527 -0.000 0.000 0.332 62 F C 0.483 176.247 175.800 -0.061 0.000 1.103 62 F CA -0.582 57.393 58.000 -0.041 0.000 0.979 62 F CB 2.063 41.057 39.000 -0.011 0.000 1.137 62 F HN -0.111 nan 8.300 nan 0.000 0.463 63 S N 0.626 116.355 115.700 0.048 0.000 2.823 63 S HA 0.940 5.410 4.470 0.000 0.000 0.316 63 S C -0.495 174.068 174.600 -0.061 0.000 1.116 63 S CA -0.847 57.346 58.200 -0.011 0.000 0.911 63 S CB 1.979 65.148 63.200 -0.052 0.000 1.276 63 S HN 0.916 nan 8.310 nan 0.000 0.565 64 G N 0.992 109.753 108.800 -0.065 0.000 1.984 64 G HA2 0.479 4.439 3.960 0.000 0.000 0.313 64 G HA3 0.479 4.439 3.960 0.000 0.000 0.313 64 G C -0.851 174.051 174.900 0.003 0.000 1.632 64 G CA -0.231 44.824 45.100 -0.074 0.000 0.963 64 G HN 0.828 nan 8.290 nan 0.000 0.595 65 S N 0.649 116.369 115.700 0.033 0.000 2.851 65 S HA 1.027 5.497 4.470 0.000 0.000 0.317 65 S C 0.464 175.125 174.600 0.102 0.000 1.144 65 S CA -0.062 58.166 58.200 0.046 0.000 0.862 65 S CB 1.803 65.001 63.200 -0.004 0.000 1.259 65 S HN 2.681 nan 8.310 nan 0.000 0.564 66 G N -0.265 108.540 108.800 0.007 0.000 2.525 66 G HA2 0.433 4.393 3.960 0.000 0.000 0.685 66 G HA3 0.433 4.393 3.960 0.000 0.000 0.685 66 G C -0.469 174.313 174.900 -0.197 0.000 1.290 66 G CA 0.084 45.108 45.100 -0.127 0.000 0.915 66 G HN 2.356 nan 8.290 nan 0.000 0.548 67 S N -2.239 113.167 115.700 -0.489 0.000 2.643 67 S HA 0.851 5.321 4.470 0.000 0.000 0.266 67 S C 1.384 175.722 174.600 -0.436 0.000 1.130 67 S CA 0.683 58.668 58.200 -0.358 0.000 0.817 67 S CB 1.046 64.149 63.200 -0.162 0.000 1.107 67 S HN 3.076 nan 8.310 nan 0.000 0.471 68 G N 1.044 109.725 108.800 -0.198 0.000 5.059 68 G HA2 -0.359 3.601 3.960 0.000 0.000 0.336 68 G HA3 -0.359 3.601 3.960 0.000 0.000 0.336 68 G C 0.806 175.641 174.900 -0.107 0.000 1.364 68 G CA 1.754 46.775 45.100 -0.132 0.000 1.020 68 G HN 2.014 nan 8.290 nan 0.000 0.807 69 T N 0.551 114.977 114.554 -0.212 0.000 3.186 69 T HA 0.316 4.666 4.350 0.000 0.000 0.292 69 T C -0.913 173.676 174.700 -0.186 0.000 0.915 69 T CA 0.825 62.863 62.100 -0.103 0.000 0.902 69 T CB 0.110 68.951 68.868 -0.045 0.000 1.192 69 T HN 0.489 nan 8.240 nan 0.000 0.563 70 D N 1.233 121.355 120.400 -0.463 0.000 2.492 70 D HA 0.437 5.077 4.640 0.000 0.000 0.248 70 D C -1.206 174.724 176.300 -0.618 0.000 1.101 70 D CA -0.157 53.638 54.000 -0.343 0.000 0.840 70 D CB 1.613 42.290 40.800 -0.205 0.000 1.209 70 D HN 0.316 nan 8.370 nan 0.000 0.524 71 Y N -0.096 120.258 120.300 0.090 0.000 2.634 71 Y HA 0.496 5.046 4.550 -0.000 0.000 0.340 71 Y C 0.477 176.514 175.900 0.228 0.000 1.058 71 Y CA -0.798 57.401 58.100 0.164 0.000 1.081 71 Y CB 2.232 40.834 38.460 0.236 0.000 1.295 71 Y HN 0.251 nan 8.280 nan 0.000 0.487 72 S N 0.708 116.639 115.700 0.385 0.000 2.697 72 S HA 0.753 5.223 4.470 0.000 0.000 0.289 72 S C -2.313 172.161 174.600 -0.210 0.000 1.149 72 S CA -0.565 57.716 58.200 0.135 0.000 0.850 72 S CB 1.635 64.848 63.200 0.021 0.000 1.151 72 S HN 0.591 nan 8.310 nan 0.000 0.491 73 L N 3.548 124.513 121.223 -0.429 0.000 2.487 73 L HA 0.375 4.716 4.340 0.000 0.000 0.261 73 L C -0.740 175.901 176.870 -0.382 0.000 1.223 73 L CA 0.033 54.453 54.840 -0.700 0.000 0.883 73 L CB 0.557 41.742 42.059 -1.458 0.000 1.065 73 L HN 0.840 nan 8.230 nan 0.000 0.488 74 T N 3.806 118.204 114.554 -0.259 0.000 2.874 74 T HA 0.697 5.047 4.350 0.000 0.000 0.281 74 T C 0.328 174.867 174.700 -0.270 0.000 0.994 74 T CA -0.156 61.813 62.100 -0.218 0.000 1.015 74 T CB 1.957 70.733 68.868 -0.153 0.000 1.028 74 T HN 0.407 nan 8.240 nan 0.000 0.523 75 I N 0.100 120.490 120.570 -0.299 0.000 2.969 75 I HA 0.313 4.483 4.170 0.000 0.000 0.307 75 I C 1.078 177.029 176.117 -0.276 0.000 1.149 75 I CA -0.679 60.368 61.300 -0.421 0.000 1.008 75 I CB 2.346 40.041 38.000 -0.508 0.000 1.232 75 I HN 0.642 nan 8.210 nan 0.000 0.435 76 S N 2.665 118.206 115.700 -0.266 0.000 2.371 76 S HA 0.132 4.602 4.470 0.000 0.000 0.219 76 S C 0.099 174.616 174.600 -0.137 0.000 1.040 76 S CA 0.750 58.853 58.200 -0.161 0.000 0.958 76 S CB -0.011 63.115 63.200 -0.122 0.000 0.860 76 S HN 0.827 nan 8.310 nan 0.000 0.487 77 N N -0.377 118.236 118.700 -0.146 0.000 2.452 77 N HA 0.321 5.061 4.740 0.000 0.000 0.277 77 N C -1.061 174.389 175.510 -0.100 0.000 1.078 77 N CA -0.610 52.378 53.050 -0.103 0.000 0.947 77 N CB 0.823 39.272 38.487 -0.064 0.000 1.655 77 N HN -0.037 nan 8.380 nan 0.000 0.490 78 L N -0.090 121.085 121.223 -0.080 0.000 2.821 78 L HA 0.117 4.457 4.340 0.000 0.000 0.254 78 L C 0.543 177.409 176.870 -0.007 0.000 1.151 78 L CA 0.811 55.623 54.840 -0.047 0.000 0.937 78 L CB -1.496 40.541 42.059 -0.036 0.000 1.141 78 L HN 0.718 nan 8.230 nan 0.000 0.425 79 E N 1.344 121.538 120.200 -0.011 0.000 2.052 79 E HA 0.187 4.538 4.350 0.000 0.000 0.283 79 E C -1.736 174.881 176.600 0.030 0.000 1.071 79 E CA -1.175 55.230 56.400 0.009 0.000 0.851 79 E CB 0.782 30.483 29.700 0.000 0.000 1.066 79 E HN 0.023 nan 8.360 nan 0.000 0.396 80 P HA 0.062 nan 4.420 nan 0.000 0.328 80 P C -0.068 177.268 177.300 0.060 0.000 1.148 80 P CA 0.087 63.212 63.100 0.042 0.000 1.138 80 P CB 0.458 32.179 31.700 0.035 0.000 1.381 81 E N 0.948 121.195 120.200 0.078 0.000 2.336 81 E HA 0.099 4.449 4.350 0.000 0.000 0.214 81 E C -0.627 176.056 176.600 0.138 0.000 1.144 81 E CA 0.059 56.515 56.400 0.093 0.000 1.294 81 E CB -0.780 28.968 29.700 0.080 0.000 1.263 81 E HN 0.057 nan 8.360 nan 0.000 0.439 82 D N 1.036 121.531 120.400 0.158 0.000 2.319 82 D HA 0.102 4.742 4.640 0.000 0.000 0.230 82 D C 0.608 177.082 176.300 0.289 0.000 1.094 82 D CA -0.010 54.145 54.000 0.258 0.000 0.856 82 D CB -0.075 40.843 40.800 0.196 0.000 0.915 82 D HN 0.524 nan 8.370 nan 0.000 0.517 83 I N -1.273 119.412 120.570 0.192 0.000 2.347 83 I HA 0.605 4.775 4.170 0.000 0.000 0.294 83 I C 0.135 176.362 176.117 0.183 0.000 1.090 83 I CA -0.462 60.944 61.300 0.177 0.000 1.314 83 I CB 0.340 38.405 38.000 0.108 0.000 1.423 83 I HN -0.176 nan 8.210 nan 0.000 0.503 84 A N 4.241 127.219 122.820 0.263 0.000 2.438 84 A HA 0.688 5.008 4.320 0.000 0.000 0.301 84 A C -0.517 177.225 177.584 0.263 0.000 1.101 84 A CA -0.742 51.400 52.037 0.174 0.000 0.621 84 A CB 0.991 20.008 19.000 0.029 0.000 1.350 84 A HN 0.552 nan 8.150 nan 0.000 0.496 85 T N 1.333 115.990 114.554 0.171 0.000 2.767 85 T HA 0.592 4.942 4.350 0.000 0.000 0.288 85 T C -1.236 173.580 174.700 0.193 0.000 0.963 85 T CA 0.341 62.557 62.100 0.193 0.000 1.019 85 T CB 0.026 68.979 68.868 0.142 0.000 0.923 85 T HN 0.331 nan 8.240 nan 0.000 0.468 86 Y N 2.205 122.543 120.300 0.063 0.000 2.342 86 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 86 Y C -0.118 175.829 175.900 0.078 0.000 1.067 86 Y CA -1.419 56.823 58.100 0.237 0.000 1.128 86 Y CB 0.741 39.383 38.460 0.302 0.000 1.200 86 Y HN 0.545 nan 8.280 nan 0.000 0.464 87 F N 0.640 120.852 119.950 0.436 0.000 2.712 87 F HA 0.757 5.284 4.527 -0.000 0.000 0.367 87 F C -0.315 175.576 175.800 0.152 0.000 1.132 87 F CA -1.253 56.938 58.000 0.319 0.000 1.066 87 F CB 1.551 40.754 39.000 0.339 0.000 1.416 87 F HN 0.552 nan 8.300 nan 0.000 0.515 88 c N 0.565 119.281 118.600 0.193 0.000 3.046 88 c HA 0.727 5.297 4.570 0.000 0.000 0.388 88 c C -1.233 172.759 174.090 -0.162 0.000 1.041 88 c CA -0.801 55.309 56.329 -0.365 0.000 1.241 88 c CB 0.631 42.471 42.510 -1.115 0.000 1.638 88 c HN 0.973 nan 8.230 nan 0.000 0.539 89 Q N 2.872 122.520 119.800 -0.253 0.000 2.552 89 Q HA 0.857 5.197 4.340 0.000 0.000 0.289 89 Q C -0.897 174.973 176.000 -0.216 0.000 1.097 89 Q CA -0.504 55.097 55.803 -0.336 0.000 0.812 89 Q CB 1.772 30.077 28.738 -0.721 0.000 1.460 89 Q HN 0.982 nan 8.270 nan 0.000 0.452 90 H N -1.045 117.908 119.070 -0.194 0.000 2.855 90 H HA 0.466 5.022 4.556 -0.000 0.000 0.363 90 H C -0.834 174.406 175.328 -0.147 0.000 1.185 90 H CA -0.850 55.097 56.048 -0.167 0.000 1.174 90 H CB 1.753 31.437 29.762 -0.131 0.000 1.857 90 H HN 1.045 nan 8.280 nan 0.000 0.565 91 H N 2.360 121.304 119.070 -0.209 0.000 3.204 91 H HA 0.088 4.644 4.556 0.000 0.000 0.240 91 H C 0.915 176.055 175.328 -0.314 0.000 1.259 91 H CA -0.195 55.575 56.048 -0.463 0.000 0.991 91 H CB -0.229 28.957 29.762 -0.961 0.000 2.583 91 H HN 0.549 nan 8.280 nan 0.000 0.638 92 I N -1.253 119.284 120.570 -0.055 0.000 2.761 92 I HA 0.235 4.405 4.170 0.000 0.000 0.261 92 I C 0.187 176.257 176.117 -0.080 0.000 1.198 92 I CA 1.007 62.268 61.300 -0.065 0.000 1.482 92 I CB -0.072 38.023 38.000 0.159 0.000 1.100 92 I HN 0.102 nan 8.210 nan 0.000 0.445 93 K N 0.280 120.677 120.400 -0.005 0.000 2.578 93 K HA 0.364 4.684 4.320 0.000 0.000 0.269 93 K C -1.653 174.965 176.600 0.030 0.000 0.941 93 K CA -0.673 55.583 56.287 -0.051 0.000 0.847 93 K CB 1.929 34.458 32.500 0.049 0.000 1.397 93 K HN -0.117 nan 8.250 nan 0.000 0.422 94 F N 3.081 123.120 119.950 0.147 0.000 2.418 94 F HA 0.301 4.829 4.527 0.000 0.000 0.341 94 F C -1.256 174.576 175.800 0.054 0.000 1.120 94 F CA -1.386 56.633 58.000 0.032 0.000 1.232 94 F CB 0.127 39.063 39.000 -0.106 0.000 1.175 94 F HN 0.299 nan 8.300 nan 0.000 0.569 95 P HA 0.108 nan 4.420 nan 0.000 0.282 95 P C -1.069 176.364 177.300 0.221 0.000 1.249 95 P CA -0.539 62.666 63.100 0.177 0.000 0.806 95 P CB 0.721 32.476 31.700 0.090 0.000 0.984 96 W N 1.158 122.470 121.300 0.019 0.000 2.181 96 W HA 0.260 4.920 4.660 0.000 0.000 0.335 96 W C 0.252 176.621 176.519 -0.250 0.000 1.310 96 W CA 0.105 57.251 57.345 -0.332 0.000 1.226 96 W CB -0.388 28.896 29.460 -0.294 0.000 1.155 96 W HN 0.193 nan 8.180 nan 0.000 0.565 97 T N 4.052 118.486 114.554 -0.201 0.000 2.881 97 T HA 0.481 4.831 4.350 0.000 0.000 0.290 97 T C -0.351 174.376 174.700 0.045 0.000 1.000 97 T CA -0.521 61.652 62.100 0.122 0.000 0.978 97 T CB 1.047 70.104 68.868 0.315 0.000 0.997 97 T HN -0.007 nan 8.240 nan 0.000 0.443 98 F N 0.739 120.751 119.950 0.103 0.000 2.291 98 F HA 0.647 5.174 4.527 0.000 0.000 0.305 98 F C 1.592 177.486 175.800 0.156 0.000 1.171 98 F CA -0.560 57.514 58.000 0.124 0.000 1.090 98 F CB 0.480 39.555 39.000 0.125 0.000 1.436 98 F HN 0.663 nan 8.300 nan 0.000 0.509 99 G N -0.654 108.389 108.800 0.406 0.000 2.543 99 G HA2 0.435 4.395 3.960 0.000 0.000 0.290 99 G HA3 0.435 4.395 3.960 0.000 0.000 0.290 99 G C 0.529 175.573 174.900 0.240 0.000 1.310 99 G CA -0.194 45.048 45.100 0.238 0.000 1.025 99 G HN 0.777 nan 8.290 nan 0.000 0.502 100 A N -1.522 121.375 122.820 0.129 0.000 1.897 100 A HA 0.509 4.829 4.320 0.000 0.000 0.215 100 A C 1.432 179.027 177.584 0.018 0.000 1.181 100 A CA 1.841 53.933 52.037 0.091 0.000 0.620 100 A CB -0.761 18.275 19.000 0.060 0.000 0.821 100 A HN 2.473 nan 8.150 nan 0.000 0.443 101 G N -3.297 105.434 108.800 -0.116 0.000 2.535 101 G HA2 0.349 4.309 3.960 0.000 0.000 0.662 101 G HA3 0.349 4.309 3.960 0.000 0.000 0.662 101 G C -0.687 174.090 174.900 -0.205 0.000 1.417 101 G CA -0.296 44.556 45.100 -0.414 0.000 0.866 101 G HN 0.649 nan 8.290 nan 0.000 0.647 102 T N 1.427 115.859 114.554 -0.204 0.000 3.103 102 T HA 0.410 4.760 4.350 0.000 0.000 0.352 102 T C 0.068 174.788 174.700 0.034 0.000 1.048 102 T CA -0.631 61.453 62.100 -0.027 0.000 1.175 102 T CB 1.203 70.106 68.868 0.058 0.000 1.029 102 T HN 0.752 nan 8.240 nan 0.000 0.498 103 K N 2.671 123.086 120.400 0.024 0.000 2.298 103 K HA 0.494 4.814 4.320 0.000 0.000 0.280 103 K C -0.653 175.993 176.600 0.077 0.000 1.032 103 K CA -0.630 55.703 56.287 0.075 0.000 0.958 103 K CB 0.439 32.969 32.500 0.051 0.000 0.978 103 K HN 0.297 nan 8.250 nan 0.000 0.472 104 L N 4.270 125.568 121.223 0.124 0.000 2.280 104 L HA 0.346 4.687 4.340 0.000 0.000 0.287 104 L C -1.078 175.836 176.870 0.073 0.000 1.023 104 L CA 0.244 55.129 54.840 0.075 0.000 0.819 104 L CB 1.186 43.296 42.059 0.085 0.000 1.212 104 L HN 0.751 nan 8.230 nan 0.000 0.420 105 E N 5.032 125.255 120.200 0.039 0.000 2.244 105 E HA 0.551 4.901 4.350 0.000 0.000 0.266 105 E C -1.008 175.605 176.600 0.022 0.000 0.914 105 E CA -0.834 55.588 56.400 0.035 0.000 0.794 105 E CB 2.601 32.318 29.700 0.029 0.000 1.210 105 E HN 0.580 nan 8.360 nan 0.000 0.414 106 I N -0.753 119.830 120.570 0.023 0.000 2.355 106 I HA 0.514 4.684 4.170 0.000 0.000 0.288 106 I C -0.102 176.022 176.117 0.011 0.000 0.999 106 I CA -0.990 60.319 61.300 0.015 0.000 1.163 106 I CB 0.967 38.978 38.000 0.019 0.000 1.316 106 I HN 0.090 nan 8.210 nan 0.000 0.454 107 K N 0.000 120.403 120.400 0.006 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.290 56.287 0.005 0.000 0.838 107 K CB 0.000 32.501 32.500 0.001 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543