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 2bwf_1_A DATA FIRST_RESID -1 DATA SEQUENCE LDMSLNIHIK SGQDKWEVNV APESTVLQFK EAINKANGIP VANQRLIYSG DATA SEQUENCE KILKDDQTVE SYHIQDGHSV HLVKSQP 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 L HA 0.000 nan 4.340 nan 0.000 0.000 -1 L C 0.000 176.862 176.870 -0.013 0.000 0.000 -1 L CA 0.000 54.834 54.840 -0.010 0.000 0.000 -1 L CB 0.000 42.053 42.059 -0.010 0.000 0.000 0 D N 2.493 122.884 120.400 -0.014 0.000 2.455 0 D HA 0.269 4.899 4.640 -0.016 0.000 0.241 0 D C -0.055 176.232 176.300 -0.021 0.000 1.138 0 D CA 0.502 54.491 54.000 -0.018 0.000 0.877 0 D CB 1.030 41.819 40.800 -0.017 0.000 1.187 0 D HN 0.312 nan 8.370 nan 0.000 0.451 1 M N 0.937 120.521 119.600 -0.027 0.000 2.288 1 M HA 0.231 4.702 4.480 -0.016 0.000 0.334 1 M C 0.414 176.690 176.300 -0.040 0.000 1.150 1 M CA -0.020 55.260 55.300 -0.033 0.000 1.118 1 M CB 1.446 34.025 32.600 -0.036 0.000 1.501 1 M HN 0.182 nan 8.290 nan 0.000 0.462 2 S N 1.776 117.449 115.700 -0.045 0.000 2.556 2 S HA 0.755 5.216 4.470 -0.016 0.000 0.271 2 S C -1.583 172.977 174.600 -0.067 0.000 1.135 2 S CA -0.804 57.364 58.200 -0.054 0.000 0.858 2 S CB 1.226 64.402 63.200 -0.040 0.000 1.114 2 S HN 0.638 nan 8.310 nan 0.000 0.468 3 L N 3.606 124.776 121.223 -0.088 0.000 2.356 3 L HA 0.548 4.878 4.340 -0.016 0.000 0.277 3 L C 0.106 176.923 176.870 -0.088 0.000 0.996 3 L CA -0.639 54.138 54.840 -0.104 0.000 0.822 3 L CB 1.820 43.781 42.059 -0.162 0.000 1.256 3 L HN 0.661 nan 8.230 nan 0.000 0.413 4 N N 4.906 123.563 118.700 -0.071 0.000 2.420 4 N HA 0.446 5.176 4.740 -0.016 0.000 0.249 4 N C -1.241 174.212 175.510 -0.094 0.000 1.033 4 N CA -0.337 52.664 53.050 -0.081 0.000 0.944 4 N CB 0.748 39.196 38.487 -0.064 0.000 1.113 4 N HN 0.506 nan 8.380 nan 0.000 0.502 5 I N 2.704 123.218 120.570 -0.092 0.000 2.465 5 I HA 0.207 4.367 4.170 -0.016 0.000 0.291 5 I C -0.555 175.531 176.117 -0.051 0.000 1.014 5 I CA -0.859 60.438 61.300 -0.004 0.000 1.093 5 I CB 1.586 39.628 38.000 0.070 0.000 1.267 5 I HN 0.490 nan 8.210 nan 0.000 0.431 6 H N 5.587 124.734 119.070 0.127 0.000 2.527 6 H HA 0.446 4.995 4.556 -0.012 0.000 0.321 6 H C -0.535 174.872 175.328 0.132 0.000 1.087 6 H CA -0.322 55.795 56.048 0.115 0.000 1.337 6 H CB 1.078 30.879 29.762 0.066 0.000 1.440 6 H HN 0.252 nan 8.280 nan 0.000 0.490 7 I N 3.403 124.137 120.570 0.274 0.000 2.362 7 I HA 0.266 4.426 4.170 -0.016 0.000 0.289 7 I C -0.073 176.212 176.117 0.280 0.000 0.994 7 I CA -0.666 60.800 61.300 0.276 0.000 1.158 7 I CB 1.082 39.278 38.000 0.327 0.000 1.315 7 I HN 0.505 nan 8.210 nan 0.000 0.451 8 K N 3.600 124.099 120.400 0.164 0.000 2.270 8 K HA 0.571 4.881 4.320 -0.016 0.000 0.255 8 K C -0.527 176.182 176.600 0.182 0.000 0.936 8 K CA -0.554 55.784 56.287 0.085 0.000 0.809 8 K CB 2.443 34.951 32.500 0.013 0.000 1.131 8 K HN 0.471 nan 8.250 nan 0.000 0.427 9 S N 1.554 117.319 115.700 0.110 0.000 2.673 9 S HA 0.471 4.932 4.470 -0.016 0.000 0.256 9 S C 0.232 174.865 174.600 0.056 0.000 1.141 9 S CA 0.369 58.666 58.200 0.162 0.000 1.109 9 S CB 0.530 63.922 63.200 0.320 0.000 1.101 9 S HN 0.987 nan 8.310 nan 0.000 0.471 10 G N 3.478 112.311 108.800 0.055 0.000 2.602 10 G HA2 -0.406 3.544 3.960 -0.016 0.000 0.310 10 G HA3 -0.406 3.544 3.960 -0.016 0.000 0.310 10 G C 0.905 175.789 174.900 -0.026 0.000 1.183 10 G CA 1.241 46.351 45.100 0.016 0.000 0.979 10 G HN 1.411 nan 8.290 nan 0.000 0.545 11 Q N -0.077 119.693 119.800 -0.050 0.000 2.424 11 Q HA 0.305 4.635 4.340 -0.016 0.000 0.204 11 Q C 1.190 177.090 176.000 -0.166 0.000 0.933 11 Q CA 1.700 57.453 55.803 -0.083 0.000 0.929 11 Q CB -0.091 28.610 28.738 -0.062 0.000 1.037 11 Q HN 0.767 nan 8.270 nan 0.000 0.511 12 D N 0.324 120.577 120.400 -0.245 0.000 2.264 12 D HA 0.487 5.118 4.640 -0.016 0.000 0.249 12 D C -0.661 175.196 176.300 -0.737 0.000 1.070 12 D CA 0.032 53.703 54.000 -0.549 0.000 0.912 12 D CB 1.485 41.888 40.800 -0.661 0.000 1.193 12 D HN 0.347 nan 8.370 nan 0.000 0.427 13 K N 1.482 121.327 120.400 -0.925 0.000 2.525 13 K HA 0.346 4.656 4.320 -0.016 0.000 0.254 13 K C -1.406 174.780 176.600 -0.691 0.000 0.934 13 K CA -0.774 55.131 56.287 -0.638 0.000 0.802 13 K CB 1.913 34.272 32.500 -0.236 0.000 1.295 13 K HN 0.369 nan 8.250 nan 0.000 0.433 14 W N 1.661 122.993 121.300 0.054 0.000 2.929 14 W HA 0.456 5.117 4.660 0.002 0.000 0.345 14 W C -0.434 176.103 176.519 0.029 0.000 1.151 14 W CA -0.703 56.662 57.345 0.034 0.000 1.111 14 W CB 1.772 31.236 29.460 0.007 0.000 1.449 14 W HN 0.547 nan 8.180 nan 0.000 0.572 15 E N 1.187 121.519 120.200 0.221 0.000 2.222 15 E HA 0.480 4.820 4.350 -0.016 0.000 0.267 15 E C -0.997 175.636 176.600 0.056 0.000 0.884 15 E CA -0.489 55.930 56.400 0.032 0.000 0.764 15 E CB 2.670 32.344 29.700 -0.044 0.000 1.169 15 E HN 0.305 nan 8.360 nan 0.000 0.413 16 V N 0.759 120.693 119.914 0.034 0.000 3.141 16 V HA 0.690 4.800 4.120 -0.016 0.000 0.312 16 V C -1.029 175.079 176.094 0.024 0.000 1.157 16 V CA -0.928 61.407 62.300 0.058 0.000 1.041 16 V CB 2.307 34.207 31.823 0.128 0.000 1.071 16 V HN 0.617 nan 8.190 nan 0.000 0.441 17 N N 0.647 119.362 118.700 0.025 0.000 2.461 17 N HA 0.730 5.460 4.740 -0.016 0.000 0.284 17 N C -1.495 174.012 175.510 -0.004 0.000 1.049 17 N CA -0.120 52.926 53.050 -0.007 0.000 0.889 17 N CB 2.174 40.653 38.487 -0.013 0.000 1.365 17 N HN 0.662 nan 8.380 nan 0.000 0.499 18 V N 0.551 120.439 119.914 -0.043 0.000 3.007 18 V HA 0.633 4.743 4.120 -0.016 0.000 0.311 18 V C -0.107 175.931 176.094 -0.093 0.000 1.120 18 V CA -1.045 61.220 62.300 -0.058 0.000 0.980 18 V CB 2.065 33.837 31.823 -0.084 0.000 1.033 18 V HN 0.733 nan 8.190 nan 0.000 0.429 19 A N 4.052 126.828 122.820 -0.073 0.000 2.425 19 A HA 0.539 4.849 4.320 -0.016 0.000 0.249 19 A C -1.613 175.906 177.584 -0.107 0.000 1.084 19 A CA -0.889 51.103 52.037 -0.074 0.000 0.781 19 A CB 0.074 19.045 19.000 -0.049 0.000 1.019 19 A HN 0.710 nan 8.150 nan 0.000 0.490 20 P HA -0.193 nan 4.420 nan 0.000 0.216 20 P C 1.177 178.419 177.300 -0.097 0.000 1.150 20 P CA 1.612 64.644 63.100 -0.115 0.000 0.837 20 P CB 0.153 31.800 31.700 -0.088 0.000 0.786 21 E N -0.644 119.514 120.200 -0.070 0.000 2.482 21 E HA 0.009 4.349 4.350 -0.016 0.000 0.196 21 E C 0.166 176.740 176.600 -0.044 0.000 1.047 21 E CA 0.338 56.706 56.400 -0.053 0.000 0.869 21 E CB -0.606 29.070 29.700 -0.039 0.000 0.836 21 E HN 0.066 nan 8.360 nan 0.000 0.520 22 S N 2.188 117.858 115.700 -0.049 0.000 2.562 22 S HA 0.092 4.552 4.470 -0.016 0.000 0.281 22 S C 0.443 175.040 174.600 -0.005 0.000 1.333 22 S CA 0.219 58.405 58.200 -0.023 0.000 1.052 22 S CB 0.886 64.075 63.200 -0.018 0.000 0.884 22 S HN 0.501 nan 8.310 nan 0.000 0.506 23 T N 0.018 114.586 114.554 0.024 0.000 2.802 23 T HA 0.146 4.486 4.350 -0.016 0.000 0.305 23 T C 1.444 176.212 174.700 0.114 0.000 1.053 23 T CA -0.799 61.335 62.100 0.056 0.000 1.058 23 T CB 0.341 69.239 68.868 0.050 0.000 0.988 23 T HN 0.225 nan 8.240 nan 0.000 0.539 24 V N 1.852 121.861 119.914 0.158 0.000 2.490 24 V HA -0.103 4.007 4.120 -0.016 0.000 0.250 24 V C 2.458 178.649 176.094 0.161 0.000 1.061 24 V CA 1.675 64.116 62.300 0.235 0.000 1.064 24 V CB -1.102 30.854 31.823 0.222 0.000 0.670 24 V HN 0.834 nan 8.190 nan 0.000 0.461 25 L N -0.061 121.219 121.223 0.096 0.000 2.017 25 L HA -0.208 4.122 4.340 -0.016 0.000 0.208 25 L C 2.395 179.299 176.870 0.057 0.000 1.073 25 L CA 2.040 56.912 54.840 0.053 0.000 0.745 25 L CB -0.653 41.427 42.059 0.035 0.000 0.894 25 L HN 0.245 nan 8.230 nan 0.000 0.432 26 Q N -1.531 118.314 119.800 0.075 0.000 2.167 26 Q HA -0.172 4.159 4.340 -0.016 0.000 0.202 26 Q C 1.937 178.017 176.000 0.134 0.000 0.970 26 Q CA 1.556 57.403 55.803 0.073 0.000 0.855 26 Q CB -0.485 28.285 28.738 0.054 0.000 0.911 26 Q HN 0.567 nan 8.270 nan 0.000 0.438 27 F N 1.211 121.148 119.950 -0.021 0.000 2.102 27 F HA -0.157 4.359 4.527 -0.019 0.000 0.298 27 F C 1.475 177.252 175.800 -0.038 0.000 1.105 27 F CA 1.507 59.490 58.000 -0.029 0.000 1.239 27 F CB -0.214 38.771 39.000 -0.025 0.000 0.991 27 F HN -0.038 nan 8.300 nan 0.000 0.474 28 K N 0.121 120.471 120.400 -0.083 0.000 2.147 28 K HA -0.186 4.124 4.320 -0.016 0.000 0.205 28 K C 1.963 178.487 176.600 -0.127 0.000 1.049 28 K CA 1.768 57.934 56.287 -0.202 0.000 0.936 28 K CB -0.258 32.158 32.500 -0.139 0.000 0.722 28 K HN 0.395 nan 8.250 nan 0.000 0.446 29 E N 0.519 120.688 120.200 -0.051 0.000 2.077 29 E HA -0.174 4.166 4.350 -0.016 0.000 0.193 29 E C 2.069 178.643 176.600 -0.045 0.000 0.989 29 E CA 1.017 57.391 56.400 -0.043 0.000 0.800 29 E CB -0.097 29.595 29.700 -0.014 0.000 0.746 29 E HN 0.333 nan 8.360 nan 0.000 0.452 30 A N 1.151 123.965 122.820 -0.009 0.000 1.933 30 A HA -0.180 4.130 4.320 -0.016 0.000 0.218 30 A C 2.163 179.712 177.584 -0.059 0.000 1.175 30 A CA 1.096 53.133 52.037 0.001 0.000 0.628 30 A CB -0.578 18.471 19.000 0.082 0.000 0.814 30 A HN 0.145 nan 8.150 nan 0.000 0.444 31 I N 0.073 120.563 120.570 -0.133 0.000 2.226 31 I HA -0.269 3.891 4.170 -0.016 0.000 0.245 31 I C 2.534 178.498 176.117 -0.255 0.000 1.100 31 I CA 1.503 62.666 61.300 -0.228 0.000 1.374 31 I CB -0.477 37.313 38.000 -0.350 0.000 1.057 31 I HN 0.526 nan 8.210 nan 0.000 0.413 32 N N 1.689 120.266 118.700 -0.204 0.000 2.149 32 N HA -0.272 4.458 4.740 -0.016 0.000 0.188 32 N C 1.909 177.328 175.510 -0.152 0.000 1.019 32 N CA 1.543 54.482 53.050 -0.185 0.000 0.857 32 N CB -0.015 38.393 38.487 -0.132 0.000 0.997 32 N HN 0.331 nan 8.380 nan 0.000 0.426 33 K N 0.258 120.593 120.400 -0.109 0.000 2.148 33 K HA -0.026 4.284 4.320 -0.016 0.000 0.204 33 K C 1.887 178.437 176.600 -0.084 0.000 1.050 33 K CA 1.123 57.364 56.287 -0.076 0.000 0.942 33 K CB -0.088 32.385 32.500 -0.045 0.000 0.724 33 K HN 0.226 nan 8.250 nan 0.000 0.446 34 A N 1.307 124.057 122.820 -0.116 0.000 1.970 34 A HA -0.102 4.208 4.320 -0.016 0.000 0.216 34 A C 1.411 178.871 177.584 -0.207 0.000 1.170 34 A CA 1.538 53.512 52.037 -0.105 0.000 0.645 34 A CB -0.253 18.706 19.000 -0.068 0.000 0.816 34 A HN 0.662 nan 8.150 nan 0.000 0.447 35 N N -3.664 114.800 118.700 -0.394 0.000 2.118 35 N HA 0.241 4.971 4.740 -0.016 0.000 0.226 35 N C 0.890 176.199 175.510 -0.335 0.000 1.305 35 N CA 1.082 53.795 53.050 -0.562 0.000 0.890 35 N CB -0.097 37.459 38.487 -1.553 0.000 1.118 35 N HN 0.712 nan 8.380 nan 0.000 0.511 36 G N 0.717 109.374 108.800 -0.238 0.000 2.184 36 G HA2 -0.291 3.659 3.960 -0.016 0.000 0.264 36 G HA3 -0.291 3.659 3.960 -0.016 0.000 0.264 36 G C -0.155 174.652 174.900 -0.156 0.000 0.975 36 G CA 0.447 45.455 45.100 -0.154 0.000 0.642 36 G HN 0.409 nan 8.290 nan 0.000 0.536 37 I N 2.516 122.952 120.570 -0.224 0.000 2.452 37 I HA 0.211 4.371 4.170 -0.016 0.000 0.287 37 I C -1.686 174.342 176.117 -0.148 0.000 1.079 37 I CA -1.950 59.241 61.300 -0.181 0.000 1.387 37 I CB 0.912 38.772 38.000 -0.233 0.000 1.404 37 I HN -0.105 nan 8.210 nan 0.000 0.522 38 P HA -0.028 nan 4.420 nan 0.000 0.266 38 P C 1.051 178.297 177.300 -0.090 0.000 1.195 38 P CA -0.075 62.974 63.100 -0.084 0.000 0.768 38 P CB 0.673 32.337 31.700 -0.059 0.000 0.838 39 V N 3.199 123.063 119.914 -0.083 0.000 2.324 39 V HA -0.332 3.778 4.120 -0.016 0.000 0.250 39 V C 2.306 178.361 176.094 -0.064 0.000 1.060 39 V CA 2.771 65.022 62.300 -0.081 0.000 1.042 39 V CB -1.554 30.231 31.823 -0.062 0.000 0.650 39 V HN 0.700 nan 8.190 nan 0.000 0.450 40 A N -0.135 122.656 122.820 -0.049 0.000 2.070 40 A HA -0.187 4.123 4.320 -0.016 0.000 0.220 40 A C 1.882 179.444 177.584 -0.037 0.000 1.159 40 A CA 1.771 53.787 52.037 -0.036 0.000 0.656 40 A CB -0.478 18.505 19.000 -0.028 0.000 0.800 40 A HN 0.635 nan 8.150 nan 0.000 0.453 41 N N -0.129 118.543 118.700 -0.047 0.000 2.280 41 N HA 0.029 4.759 4.740 -0.016 0.000 0.192 41 N C -0.250 175.229 175.510 -0.051 0.000 1.109 41 N CA 0.162 53.186 53.050 -0.043 0.000 0.855 41 N CB 0.279 38.740 38.487 -0.044 0.000 0.974 41 N HN 0.639 nan 8.380 nan 0.000 0.482 42 Q N 0.995 120.754 119.800 -0.068 0.000 2.322 42 Q HA 0.242 4.572 4.340 -0.016 0.000 0.256 42 Q C -0.133 175.832 176.000 -0.058 0.000 0.960 42 Q CA -0.169 55.585 55.803 -0.081 0.000 0.934 42 Q CB 1.863 30.523 28.738 -0.131 0.000 1.200 42 Q HN 0.023 nan 8.270 nan 0.000 0.435 43 R N 4.168 124.646 120.500 -0.038 0.000 2.295 43 R HA 0.413 4.743 4.340 -0.016 0.000 0.324 43 R C -1.237 175.053 176.300 -0.017 0.000 0.968 43 R CA -0.348 55.739 56.100 -0.021 0.000 0.837 43 R CB 0.533 30.830 30.300 -0.005 0.000 1.133 43 R HN 0.585 nan 8.270 nan 0.000 0.450 44 L N 5.965 127.172 121.223 -0.027 0.000 2.317 44 L HA 0.546 4.876 4.340 -0.016 0.000 0.281 44 L C -0.655 176.231 176.870 0.027 0.000 1.024 44 L CA -1.097 53.737 54.840 -0.010 0.000 0.810 44 L CB 1.804 43.822 42.059 -0.069 0.000 1.240 44 L HN 0.573 nan 8.230 nan 0.000 0.427 45 I N 2.889 123.520 120.570 0.101 0.000 2.533 45 I HA 0.402 4.562 4.170 -0.016 0.000 0.290 45 I C -1.106 175.157 176.117 0.243 0.000 1.056 45 I CA -0.395 60.979 61.300 0.124 0.000 1.057 45 I CB 1.890 39.954 38.000 0.107 0.000 1.240 45 I HN 0.320 nan 8.210 nan 0.000 0.423 46 Y N 4.550 124.872 120.300 0.036 0.000 2.457 46 Y HA 0.442 4.981 4.550 -0.019 0.000 0.343 46 Y C 0.740 176.690 175.900 0.083 0.000 0.994 46 Y CA -0.830 57.315 58.100 0.074 0.000 1.031 46 Y CB 2.118 40.599 38.460 0.035 0.000 1.246 46 Y HN 0.643 nan 8.280 nan 0.000 0.449 47 S N 3.960 119.311 115.700 -0.581 0.000 3.549 47 S HA -0.204 4.256 4.470 -0.016 0.000 0.366 47 S C 1.076 175.622 174.600 -0.090 0.000 1.012 47 S CA 2.003 59.992 58.200 -0.352 0.000 1.141 47 S CB -1.714 61.305 63.200 -0.301 0.000 0.910 47 S HN 2.393 nan 8.310 nan 0.000 0.471 48 G N -0.371 108.397 108.800 -0.052 0.000 2.162 48 G HA2 -0.287 3.663 3.960 -0.016 0.000 0.260 48 G HA3 -0.287 3.663 3.960 -0.016 0.000 0.260 48 G C -0.173 174.737 174.900 0.017 0.000 0.976 48 G CA 0.814 45.905 45.100 -0.016 0.000 0.655 48 G HN 0.748 nan 8.290 nan 0.000 0.533 49 K N -0.116 120.309 120.400 0.041 0.000 2.270 49 K HA 0.610 4.920 4.320 -0.016 0.000 0.255 49 K C 0.306 176.919 176.600 0.022 0.000 0.936 49 K CA -1.025 55.297 56.287 0.059 0.000 0.809 49 K CB 1.966 34.543 32.500 0.129 0.000 1.131 49 K HN 0.173 nan 8.250 nan 0.000 0.427 50 I N 4.073 124.657 120.570 0.022 0.000 2.533 50 I HA 0.004 4.164 4.170 -0.016 0.000 0.284 50 I C 0.259 176.350 176.117 -0.044 0.000 1.109 50 I CA -0.187 61.112 61.300 -0.001 0.000 1.412 50 I CB 0.253 38.263 38.000 0.017 0.000 1.396 50 I HN 0.313 nan 8.210 nan 0.000 0.543 51 L N 7.543 128.687 121.223 -0.131 0.000 2.380 51 L HA 0.285 4.615 4.340 -0.016 0.000 0.273 51 L C 0.237 177.117 176.870 0.016 0.000 1.138 51 L CA -0.379 54.318 54.840 -0.239 0.000 0.832 51 L CB 0.124 42.007 42.059 -0.293 0.000 1.124 51 L HN 0.533 nan 8.230 nan 0.000 0.454 52 K N 1.964 122.471 120.400 0.178 0.000 2.159 52 K HA 0.154 4.464 4.320 -0.016 0.000 0.266 52 K C -0.003 176.688 176.600 0.152 0.000 0.975 52 K CA -0.836 55.545 56.287 0.157 0.000 0.865 52 K CB 1.780 34.383 32.500 0.173 0.000 1.087 52 K HN 0.452 nan 8.250 nan 0.000 0.446 53 D N 1.616 122.072 120.400 0.093 0.000 2.221 53 D HA -0.168 4.463 4.640 -0.016 0.000 0.204 53 D C 0.992 177.338 176.300 0.078 0.000 0.982 53 D CA 1.449 55.496 54.000 0.078 0.000 0.857 53 D CB 0.115 40.942 40.800 0.046 0.000 0.934 53 D HN 0.606 nan 8.370 nan 0.000 0.475 54 D N -0.531 119.911 120.400 0.071 0.000 2.340 54 D HA -0.044 4.586 4.640 -0.016 0.000 0.217 54 D C 0.372 176.698 176.300 0.044 0.000 1.081 54 D CA 0.023 54.051 54.000 0.048 0.000 0.842 54 D CB 0.033 40.852 40.800 0.032 0.000 0.934 54 D HN -0.015 nan 8.370 nan 0.000 0.511 55 Q N 0.599 120.446 119.800 0.079 0.000 2.215 55 Q HA 0.355 4.685 4.340 -0.016 0.000 0.256 55 Q C 0.365 176.402 176.000 0.062 0.000 0.972 55 Q CA -0.317 55.507 55.803 0.035 0.000 0.889 55 Q CB 1.765 30.522 28.738 0.031 0.000 1.281 55 Q HN 0.290 nan 8.270 nan 0.000 0.456 56 T N -3.111 111.426 114.554 -0.027 0.000 2.874 56 T HA 0.292 4.632 4.350 -0.016 0.000 0.281 56 T C 1.426 176.137 174.700 0.019 0.000 0.994 56 T CA -0.717 61.374 62.100 -0.016 0.000 1.015 56 T CB 0.613 69.442 68.868 -0.066 0.000 1.028 56 T HN 0.225 nan 8.240 nan 0.000 0.523 57 V N 1.045 120.938 119.914 -0.035 0.000 2.287 57 V HA -0.156 3.955 4.120 -0.016 0.000 0.248 57 V C 2.835 178.862 176.094 -0.112 0.000 1.053 57 V CA 2.382 64.613 62.300 -0.116 0.000 1.027 57 V CB -1.045 30.561 31.823 -0.361 0.000 0.646 57 V HN 1.089 nan 8.190 nan 0.000 0.447 58 E N 0.692 120.810 120.200 -0.136 0.000 2.118 58 E HA -0.245 4.095 4.350 -0.016 0.000 0.195 58 E C 2.277 178.739 176.600 -0.230 0.000 0.992 58 E CA 1.516 57.833 56.400 -0.138 0.000 0.804 58 E CB -0.165 29.475 29.700 -0.100 0.000 0.741 58 E HN 0.746 nan 8.360 nan 0.000 0.458 59 S N -0.681 114.845 115.700 -0.290 0.000 2.442 59 S HA -0.166 4.294 4.470 -0.016 0.000 0.236 59 S C 1.395 175.523 174.600 -0.786 0.000 1.007 59 S CA 0.771 58.674 58.200 -0.494 0.000 0.965 59 S CB -0.403 62.518 63.200 -0.465 0.000 0.773 59 S HN 0.393 nan 8.310 nan 0.000 0.504 60 Y N 1.037 121.128 120.300 -0.349 0.000 2.466 60 Y HA 0.289 4.830 4.550 -0.016 0.000 0.272 60 Y C 0.487 176.308 175.900 -0.131 0.000 1.169 60 Y CA -0.117 57.854 58.100 -0.215 0.000 1.285 60 Y CB -0.698 37.738 38.460 -0.040 0.000 1.078 60 Y HN 0.468 nan 8.280 nan 0.000 0.523 61 H N -1.899 117.235 119.070 0.108 0.000 2.936 61 H HA -0.174 4.372 4.556 -0.017 0.000 0.276 61 H C -0.187 175.173 175.328 0.053 0.000 1.216 61 H CA 0.340 56.441 56.048 0.087 0.000 1.132 61 H CB -2.321 27.532 29.762 0.151 0.000 1.303 61 H HN 0.224 nan 8.280 nan 0.000 0.370 62 I N 1.952 122.456 120.570 -0.110 0.000 2.598 62 I HA -0.018 4.143 4.170 -0.016 0.000 0.284 62 I C 0.760 176.724 176.117 -0.255 0.000 1.140 62 I CA 0.356 61.445 61.300 -0.351 0.000 1.420 62 I CB 0.430 38.072 38.000 -0.598 0.000 1.387 62 I HN 0.212 nan 8.210 nan 0.000 0.553 63 Q N 4.155 123.690 119.800 -0.440 0.000 2.204 63 Q HA 0.264 4.594 4.340 -0.016 0.000 0.254 63 Q C -0.755 174.992 176.000 -0.421 0.000 0.981 63 Q CA -0.929 54.569 55.803 -0.509 0.000 0.897 63 Q CB 1.143 29.457 28.738 -0.707 0.000 1.273 63 Q HN 0.466 nan 8.270 nan 0.000 0.464 64 D N -0.513 119.744 120.400 -0.237 0.000 2.487 64 D HA 0.233 4.863 4.640 -0.016 0.000 0.243 64 D C 0.930 177.206 176.300 -0.040 0.000 1.154 64 D CA 1.956 55.887 54.000 -0.114 0.000 0.876 64 D CB 0.164 40.922 40.800 -0.069 0.000 1.161 64 D HN 0.699 nan 8.370 nan 0.000 0.478 65 G N 2.626 111.462 108.800 0.061 0.000 2.179 65 G HA2 -0.281 3.669 3.960 -0.016 0.000 0.260 65 G HA3 -0.281 3.669 3.960 -0.016 0.000 0.260 65 G C 0.435 175.562 174.900 0.377 0.000 0.977 65 G CA 0.414 45.649 45.100 0.225 0.000 0.641 65 G HN 0.734 nan 8.290 nan 0.000 0.533 66 H N 0.577 119.739 119.070 0.153 0.000 2.581 66 H HA 0.524 5.070 4.556 -0.017 0.000 0.369 66 H C 0.763 176.218 175.328 0.212 0.000 1.351 66 H CA 0.178 56.334 56.048 0.179 0.000 1.434 66 H CB 0.962 30.844 29.762 0.199 0.000 1.558 66 H HN 0.441 nan 8.280 nan 0.000 0.608 67 S N 0.367 116.249 115.700 0.304 0.000 2.532 67 S HA 0.545 5.005 4.470 -0.016 0.000 0.301 67 S C -0.787 173.927 174.600 0.189 0.000 1.083 67 S CA -0.924 57.389 58.200 0.187 0.000 1.025 67 S CB 1.954 65.161 63.200 0.012 0.000 1.056 67 S HN 0.281 nan 8.310 nan 0.000 0.494 68 V N 2.302 122.298 119.914 0.135 0.000 2.540 68 V HA 0.405 4.516 4.120 -0.016 0.000 0.302 68 V C -0.892 175.205 176.094 0.005 0.000 1.035 68 V CA -0.786 61.608 62.300 0.158 0.000 0.873 68 V CB 1.472 33.461 31.823 0.276 0.000 0.992 68 V HN 0.990 nan 8.190 nan 0.000 0.428 69 H N 3.689 122.853 119.070 0.156 0.000 2.548 69 H HA 0.571 5.117 4.556 -0.017 0.000 0.331 69 H C -0.395 174.981 175.328 0.080 0.000 1.093 69 H CA -0.316 55.797 56.048 0.108 0.000 1.367 69 H CB 1.299 31.104 29.762 0.072 0.000 1.455 69 H HN 0.460 nan 8.280 nan 0.000 0.519 70 L N 3.989 125.337 121.223 0.208 0.000 2.341 70 L HA 0.496 4.826 4.340 -0.016 0.000 0.278 70 L C -1.355 175.587 176.870 0.119 0.000 1.005 70 L CA -0.628 54.285 54.840 0.122 0.000 0.818 70 L CB 1.460 43.583 42.059 0.108 0.000 1.259 70 L HN 0.451 nan 8.230 nan 0.000 0.418 71 V N 5.047 124.999 119.914 0.064 0.000 2.444 71 V HA 0.416 4.526 4.120 -0.016 0.000 0.294 71 V C -0.135 175.971 176.094 0.021 0.000 1.022 71 V CA -0.916 61.412 62.300 0.047 0.000 0.850 71 V CB 1.567 33.409 31.823 0.031 0.000 0.992 71 V HN 0.675 nan 8.190 nan 0.000 0.426 72 K N 3.473 123.887 120.400 0.023 0.000 2.379 72 K HA 0.479 4.789 4.320 -0.016 0.000 0.284 72 K C 0.145 176.745 176.600 0.001 0.000 1.044 72 K CA 0.071 56.359 56.287 0.003 0.000 0.974 72 K CB 0.703 33.209 32.500 0.009 0.000 0.962 72 K HN 0.862 nan 8.250 nan 0.000 0.474 73 S N 1.872 117.567 115.700 -0.008 0.000 2.588 73 S HA 0.286 4.746 4.470 -0.016 0.000 0.275 73 S C -0.923 173.672 174.600 -0.010 0.000 1.130 73 S CA -1.312 56.885 58.200 -0.006 0.000 0.855 73 S CB 1.623 64.820 63.200 -0.005 0.000 1.116 73 S HN 0.308 nan 8.310 nan 0.000 0.472 74 Q N 1.367 121.163 119.800 -0.007 0.000 2.352 74 Q HA 0.439 4.769 4.340 -0.016 0.000 0.260 74 Q C -2.098 173.897 176.000 -0.009 0.000 0.976 74 Q CA -1.252 54.546 55.803 -0.008 0.000 0.881 74 Q CB -0.417 28.319 28.738 -0.005 0.000 1.235 74 Q HN 0.513 nan 8.270 nan 0.000 0.419 75 P HA 0.000 nan 4.420 nan 0.000 0.000 75 P CA 0.000 63.093 63.100 -0.011 0.000 0.000 75 P CB 0.000 31.692 31.700 -0.013 0.000 0.000