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 2pkd_1_A DATA FIRST_RESID 5 DATA SEQUENCE EIFTVNGILG ESVTFPVNIQ EPRQVKIIAW TSKTSVAYVT PGDSETAPVV DATA SEQUENCE TVTHRNYYER IHALGPNYNL VISDLRMEDA GDYKADINTQ ADPYTTTKRY DATA SEQUENCE NLQIYRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.615 176.600 0.026 0.000 1.382 5 E CA 0.000 56.413 56.400 0.022 0.000 0.976 5 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 6 I N 3.327 123.920 120.570 0.039 0.000 2.406 6 I HA 0.136 4.304 4.170 -0.004 0.000 0.293 6 I C 0.148 176.328 176.117 0.104 0.000 1.101 6 I CA -0.221 61.115 61.300 0.059 0.000 1.334 6 I CB -0.171 37.867 38.000 0.062 0.000 1.421 6 I HN 0.012 nan 8.210 nan 0.000 0.513 7 F N 6.389 126.323 119.950 -0.027 0.000 2.445 7 F HA 0.169 4.695 4.527 -0.003 0.000 0.359 7 F C 0.756 176.631 175.800 0.125 0.000 1.101 7 F CA -0.156 57.866 58.000 0.036 0.000 1.177 7 F CB 0.681 39.691 39.000 0.017 0.000 1.110 7 F HN 0.340 nan 8.300 nan 0.000 0.522 8 T N 6.283 120.540 114.554 -0.494 0.000 2.761 8 T HA 0.367 4.715 4.350 -0.004 0.000 0.296 8 T C -0.315 174.130 174.700 -0.426 0.000 0.934 8 T CA -0.408 61.495 62.100 -0.329 0.000 1.091 8 T CB 0.784 69.533 68.868 -0.199 0.000 0.896 8 T HN 0.309 nan 8.240 nan 0.000 0.515 9 V N 5.092 124.930 119.914 -0.128 0.000 2.459 9 V HA 0.415 4.532 4.120 -0.004 0.000 0.295 9 V C -0.089 175.952 176.094 -0.088 0.000 1.029 9 V CA -1.104 61.125 62.300 -0.119 0.000 0.874 9 V CB 1.768 33.437 31.823 -0.257 0.000 0.985 9 V HN 0.791 nan 8.190 nan 0.000 0.438 10 N N 2.802 121.479 118.700 -0.037 0.000 2.399 10 N HA 0.673 5.411 4.740 -0.004 0.000 0.295 10 N C -0.054 175.475 175.510 0.032 0.000 1.048 10 N CA -0.160 52.932 53.050 0.071 0.000 0.886 10 N CB 2.534 41.118 38.487 0.162 0.000 1.185 10 N HN 0.872 nan 8.380 nan 0.000 0.487 11 G N 0.548 109.387 108.800 0.065 0.000 2.569 11 G HA2 0.598 4.556 3.960 -0.004 0.000 0.300 11 G HA3 0.598 4.556 3.960 -0.004 0.000 0.300 11 G C -0.837 174.126 174.900 0.106 0.000 1.269 11 G CA -0.392 44.732 45.100 0.040 0.000 0.959 11 G HN 0.341 nan 8.290 nan 0.000 0.478 12 I N 1.240 121.853 120.570 0.072 0.000 2.336 12 I HA 0.247 4.414 4.170 -0.004 0.000 0.292 12 I C 0.347 176.498 176.117 0.055 0.000 0.991 12 I CA -1.211 60.138 61.300 0.083 0.000 1.227 12 I CB 1.273 39.305 38.000 0.053 0.000 1.366 12 I HN 0.390 nan 8.210 nan 0.000 0.466 13 L N 6.828 128.084 121.223 0.055 0.000 2.706 13 L HA 0.156 4.494 4.340 -0.004 0.000 0.282 13 L C 1.241 178.129 176.870 0.031 0.000 1.219 13 L CA 1.691 56.553 54.840 0.036 0.000 0.935 13 L CB -0.226 41.852 42.059 0.032 0.000 1.204 13 L HN 0.970 nan 8.230 nan 0.000 0.491 14 G N 2.095 110.911 108.800 0.028 0.000 2.199 14 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.254 14 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.254 14 G C 0.466 175.381 174.900 0.026 0.000 0.982 14 G CA 0.353 45.468 45.100 0.025 0.000 0.632 14 G HN 0.622 nan 8.290 nan 0.000 0.529 15 E N -0.053 120.163 120.200 0.027 0.000 2.819 15 E HA 0.722 5.070 4.350 -0.004 0.000 0.241 15 E C -0.076 176.540 176.600 0.027 0.000 0.987 15 E CA -0.331 56.081 56.400 0.021 0.000 1.024 15 E CB 0.778 30.487 29.700 0.015 0.000 1.448 15 E HN 0.145 nan 8.360 nan 0.000 0.484 16 S N -0.238 115.472 115.700 0.017 0.000 2.607 16 S HA 0.582 5.050 4.470 -0.004 0.000 0.303 16 S C -0.889 173.709 174.600 -0.003 0.000 1.086 16 S CA -0.668 57.545 58.200 0.022 0.000 0.995 16 S CB 1.983 65.191 63.200 0.013 0.000 1.084 16 S HN 0.254 nan 8.310 nan 0.000 0.507 17 V N 1.826 121.732 119.914 -0.014 0.000 2.925 17 V HA 0.630 4.747 4.120 -0.004 0.000 0.311 17 V C -0.928 175.115 176.094 -0.084 0.000 1.104 17 V CA -0.314 61.937 62.300 -0.082 0.000 0.954 17 V CB 2.466 34.188 31.823 -0.168 0.000 1.022 17 V HN 0.923 nan 8.190 nan 0.000 0.427 18 T N 6.428 120.916 114.554 -0.110 0.000 2.795 18 T HA 0.580 4.927 4.350 -0.004 0.000 0.282 18 T C -0.739 173.866 174.700 -0.157 0.000 0.980 18 T CA 0.139 62.207 62.100 -0.055 0.000 1.012 18 T CB 0.677 69.539 68.868 -0.010 0.000 0.936 18 T HN 0.388 nan 8.240 nan 0.000 0.457 19 F N 5.064 124.902 119.950 -0.188 0.000 2.405 19 F HA 0.340 4.864 4.527 -0.005 0.000 0.355 19 F C -1.762 174.021 175.800 -0.028 0.000 1.121 19 F CA -2.584 55.284 58.000 -0.220 0.000 1.112 19 F CB 1.139 39.778 39.000 -0.601 0.000 1.126 19 F HN 0.291 nan 8.300 nan 0.000 0.481 20 P HA 0.091 nan 4.420 nan 0.000 0.276 20 P C 0.019 177.493 177.300 0.289 0.000 1.253 20 P CA 0.210 63.407 63.100 0.162 0.000 0.766 20 P CB 1.822 33.501 31.700 -0.035 0.000 0.845 21 V N 2.481 122.545 119.914 0.249 0.000 3.054 21 V HA 0.120 4.238 4.120 -0.004 0.000 0.227 21 V C 0.704 176.891 176.094 0.155 0.000 1.252 21 V CA 0.078 62.537 62.300 0.265 0.000 1.279 21 V CB -0.990 31.040 31.823 0.345 0.000 1.118 21 V HN 0.593 nan 8.190 nan 0.000 0.504 22 N N 1.885 120.676 118.700 0.152 0.000 2.681 22 N HA -0.140 4.598 4.740 -0.004 0.000 0.259 22 N C -0.423 175.147 175.510 0.101 0.000 1.066 22 N CA 0.305 53.420 53.050 0.108 0.000 0.717 22 N CB -0.546 37.978 38.487 0.061 0.000 0.885 22 N HN 0.267 nan 8.380 nan 0.000 0.547 23 I N 1.439 122.096 120.570 0.145 0.000 2.533 23 I HA -0.004 4.164 4.170 -0.004 0.000 0.284 23 I C 1.458 177.630 176.117 0.090 0.000 1.109 23 I CA 0.525 61.886 61.300 0.102 0.000 1.412 23 I CB 0.441 38.497 38.000 0.093 0.000 1.396 23 I HN 0.176 nan 8.210 nan 0.000 0.543 24 Q N 4.326 124.154 119.800 0.047 0.000 2.368 24 Q HA 0.080 4.418 4.340 -0.004 0.000 0.237 24 Q C 1.014 177.036 176.000 0.036 0.000 0.987 24 Q CA -0.382 55.443 55.803 0.036 0.000 0.896 24 Q CB 1.310 30.058 28.738 0.017 0.000 1.241 24 Q HN 0.491 nan 8.270 nan 0.000 0.485 25 E N 1.121 121.340 120.200 0.032 0.000 2.338 25 E HA -0.116 4.231 4.350 -0.004 0.000 0.197 25 E C -0.863 175.747 176.600 0.017 0.000 1.007 25 E CA 0.466 56.884 56.400 0.031 0.000 0.849 25 E CB -0.113 29.603 29.700 0.026 0.000 0.774 25 E HN 0.517 nan 8.360 nan 0.000 0.506 26 P HA -0.004 nan 4.420 nan 0.000 0.226 26 P C 0.074 177.366 177.300 -0.014 0.000 1.161 26 P CA 0.270 63.367 63.100 -0.005 0.000 0.804 26 P CB 0.091 31.784 31.700 -0.012 0.000 0.829 27 R N 1.301 121.791 120.500 -0.017 0.000 2.489 27 R HA 0.201 4.539 4.340 -0.004 0.000 0.287 27 R C 0.245 176.529 176.300 -0.027 0.000 1.053 27 R CA 0.160 56.239 56.100 -0.035 0.000 1.036 27 R CB 0.161 30.435 30.300 -0.044 0.000 0.966 27 R HN 0.212 nan 8.270 nan 0.000 0.432 28 Q N 2.107 121.882 119.800 -0.041 0.000 2.333 28 Q HA 0.232 4.570 4.340 -0.004 0.000 0.265 28 Q C -1.128 174.831 176.000 -0.068 0.000 0.989 28 Q CA -0.533 55.251 55.803 -0.031 0.000 0.842 28 Q CB 1.775 30.507 28.738 -0.010 0.000 1.262 28 Q HN 0.392 nan 8.270 nan 0.000 0.451 29 V N 5.765 125.609 119.914 -0.116 0.000 2.555 29 V HA 0.128 4.246 4.120 -0.004 0.000 0.286 29 V C 0.854 176.888 176.094 -0.099 0.000 1.044 29 V CA 0.169 62.346 62.300 -0.204 0.000 1.026 29 V CB 1.221 32.707 31.823 -0.561 0.000 0.981 29 V HN 0.891 nan 8.190 nan 0.000 0.480 30 K N 3.914 124.270 120.400 -0.073 0.000 2.108 30 K HA 0.404 4.721 4.320 -0.004 0.000 0.204 30 K C 0.208 176.795 176.600 -0.022 0.000 1.036 30 K CA 0.635 56.905 56.287 -0.029 0.000 0.965 30 K CB 0.605 33.098 32.500 -0.013 0.000 0.804 30 K HN 0.569 nan 8.250 nan 0.000 0.454 31 I N 0.678 121.227 120.570 -0.036 0.000 2.743 31 I HA 0.277 4.445 4.170 -0.004 0.000 0.292 31 I C -1.830 174.283 176.117 -0.007 0.000 1.343 31 I CA -0.737 60.562 61.300 -0.001 0.000 1.038 31 I CB 1.724 39.712 38.000 -0.019 0.000 1.311 31 I HN -0.042 nan 8.210 nan 0.000 0.426 32 I N 7.036 127.632 120.570 0.042 0.000 2.354 32 I HA 0.588 4.755 4.170 -0.004 0.000 0.292 32 I C 0.175 176.360 176.117 0.114 0.000 0.989 32 I CA -0.627 60.669 61.300 -0.006 0.000 1.188 32 I CB 1.779 39.769 38.000 -0.016 0.000 1.342 32 I HN 0.636 nan 8.210 nan 0.000 0.457 33 A N 6.705 129.547 122.820 0.037 0.000 2.260 33 A HA 0.566 4.884 4.320 -0.004 0.000 0.314 33 A C -1.514 175.993 177.584 -0.127 0.000 1.257 33 A CA -0.326 51.789 52.037 0.129 0.000 0.871 33 A CB 0.231 19.388 19.000 0.261 0.000 1.166 33 A HN 0.721 nan 8.150 nan 0.000 0.522 34 W N 1.725 122.960 121.300 -0.108 0.000 2.478 34 W HA 0.572 5.229 4.660 -0.005 0.000 0.318 34 W C 0.487 176.892 176.519 -0.190 0.000 1.062 34 W CA 0.164 57.424 57.345 -0.141 0.000 1.210 34 W CB 2.257 31.591 29.460 -0.209 0.000 1.325 34 W HN 0.810 nan 8.180 nan 0.000 0.496 35 T N -0.555 114.042 114.554 0.071 0.000 2.896 35 T HA 0.805 5.153 4.350 -0.004 0.000 0.297 35 T C -0.582 174.038 174.700 -0.132 0.000 1.108 35 T CA -0.647 61.424 62.100 -0.049 0.000 1.004 35 T CB 2.228 71.068 68.868 -0.048 0.000 1.159 35 T HN 0.322 nan 8.240 nan 0.000 0.499 36 S N -0.441 115.107 115.700 -0.253 0.000 4.185 36 S HA 0.405 4.872 4.470 -0.004 0.000 0.278 36 S C 0.745 175.209 174.600 -0.227 0.000 1.080 36 S CA -0.575 57.368 58.200 -0.428 0.000 1.356 36 S CB 0.385 63.077 63.200 -0.847 0.000 1.483 36 S HN 0.770 nan 8.310 nan 0.000 0.715 37 K N 0.809 121.086 120.400 -0.206 0.000 2.280 37 K HA 0.013 4.331 4.320 -0.004 0.000 0.202 37 K C 0.542 177.068 176.600 -0.123 0.000 1.047 37 K CA 1.460 57.670 56.287 -0.129 0.000 0.942 37 K CB -0.273 32.160 32.500 -0.113 0.000 0.739 37 K HN 0.673 nan 8.250 nan 0.000 0.457 38 T N -2.703 111.771 114.554 -0.133 0.000 2.887 38 T HA 0.314 4.661 4.350 -0.004 0.000 0.292 38 T C -0.042 174.612 174.700 -0.077 0.000 1.087 38 T CA -1.054 60.964 62.100 -0.138 0.000 1.009 38 T CB 1.706 70.328 68.868 -0.409 0.000 1.203 38 T HN 0.056 nan 8.240 nan 0.000 0.518 39 S N 0.107 115.789 115.700 -0.030 0.000 2.573 39 S HA 0.316 4.783 4.470 -0.004 0.000 0.277 39 S C 0.673 175.237 174.600 -0.060 0.000 1.346 39 S CA -0.313 57.855 58.200 -0.053 0.000 1.034 39 S CB 0.504 63.681 63.200 -0.038 0.000 0.879 39 S HN 0.694 nan 8.310 nan 0.000 0.528 40 V N 1.501 121.303 119.914 -0.187 0.000 3.001 40 V HA 0.692 4.810 4.120 -0.004 0.000 0.228 40 V C 0.807 176.755 176.094 -0.243 0.000 1.204 40 V CA 0.811 62.875 62.300 -0.393 0.000 1.247 40 V CB -0.321 31.174 31.823 -0.547 0.000 1.093 40 V HN 1.305 nan 8.190 nan 0.000 0.504 41 A N -1.366 121.311 122.820 -0.239 0.000 2.583 41 A HA 0.710 5.028 4.320 -0.004 0.000 0.292 41 A C -2.256 175.191 177.584 -0.230 0.000 1.045 41 A CA -0.449 51.461 52.037 -0.213 0.000 0.672 41 A CB 0.622 19.544 19.000 -0.130 0.000 1.283 41 A HN 0.157 nan 8.150 nan 0.000 0.419 42 Y N -0.347 120.029 120.300 0.127 0.000 2.420 42 Y HA 0.631 5.178 4.550 -0.005 0.000 0.334 42 Y C 0.204 176.195 175.900 0.153 0.000 1.094 42 Y CA -0.913 57.271 58.100 0.141 0.000 1.126 42 Y CB 2.028 40.540 38.460 0.087 0.000 1.217 42 Y HN 0.450 nan 8.280 nan 0.000 0.462 43 V N 2.056 122.186 119.914 0.360 0.000 2.588 43 V HA 0.650 4.768 4.120 -0.004 0.000 0.304 43 V C -0.385 175.864 176.094 0.258 0.000 1.042 43 V CA -0.835 61.644 62.300 0.298 0.000 0.877 43 V CB 1.848 33.890 31.823 0.366 0.000 0.996 43 V HN 0.910 nan 8.190 nan 0.000 0.425 44 T N 2.771 117.463 114.554 0.229 0.000 2.907 44 T HA 0.696 5.044 4.350 -0.004 0.000 0.292 44 T C -3.095 171.752 174.700 0.246 0.000 1.043 44 T CA -2.591 59.624 62.100 0.192 0.000 1.003 44 T CB 2.151 71.088 68.868 0.114 0.000 1.084 44 T HN 0.368 nan 8.240 nan 0.000 0.483 45 P HA 0.216 nan 4.420 nan 0.000 0.266 45 P C 0.824 178.203 177.300 0.132 0.000 1.195 45 P CA 0.116 63.373 63.100 0.261 0.000 0.768 45 P CB 0.308 32.126 31.700 0.197 0.000 0.838 46 G N 1.782 110.628 108.800 0.077 0.000 3.056 46 G HA2 0.154 4.112 3.960 -0.004 0.000 0.175 46 G HA3 0.154 4.112 3.960 -0.004 0.000 0.175 46 G C -0.350 174.568 174.900 0.031 0.000 1.894 46 G CA 0.574 45.693 45.100 0.032 0.000 0.910 46 G HN 0.481 nan 8.290 nan 0.000 0.462 47 D N -3.452 116.956 120.400 0.014 0.000 3.557 47 D HA 0.365 5.003 4.640 -0.004 0.000 0.331 47 D C 1.731 178.036 176.300 0.008 0.000 1.442 47 D CA -0.214 53.795 54.000 0.015 0.000 0.971 47 D CB 0.259 41.067 40.800 0.012 0.000 1.423 47 D HN 0.071 nan 8.370 nan 0.000 0.604 48 S N -0.411 115.293 115.700 0.007 0.000 2.343 48 S HA -0.057 4.411 4.470 -0.004 0.000 0.219 48 S C 0.433 175.031 174.600 -0.003 0.000 1.033 48 S CA 1.255 59.457 58.200 0.003 0.000 1.014 48 S CB -0.028 63.175 63.200 0.004 0.000 0.915 48 S HN 0.263 nan 8.310 nan 0.000 0.435 49 E N 1.557 121.754 120.200 -0.005 0.000 3.626 49 E HA 0.236 4.584 4.350 -0.004 0.000 0.245 49 E C -1.409 175.185 176.600 -0.010 0.000 1.236 49 E CA -0.014 56.379 56.400 -0.011 0.000 1.072 49 E CB 1.005 30.698 29.700 -0.013 0.000 1.309 49 E HN 0.188 nan 8.360 nan 0.000 0.400 50 T N 0.523 115.072 114.554 -0.009 0.000 2.799 50 T HA 0.606 4.954 4.350 -0.004 0.000 0.286 50 T C 0.361 175.048 174.700 -0.021 0.000 0.973 50 T CA -0.399 61.697 62.100 -0.008 0.000 1.035 50 T CB 1.626 70.495 68.868 0.002 0.000 0.932 50 T HN 0.285 nan 8.240 nan 0.000 0.469 51 A N 4.701 127.504 122.820 -0.027 0.000 2.296 51 A HA 0.645 4.963 4.320 -0.004 0.000 0.264 51 A C -2.258 175.296 177.584 -0.051 0.000 1.097 51 A CA -1.614 50.389 52.037 -0.056 0.000 0.811 51 A CB -0.555 18.415 19.000 -0.050 0.000 1.072 51 A HN 0.532 nan 8.150 nan 0.000 0.495 52 P HA 0.144 nan 4.420 nan 0.000 0.266 52 P C -0.692 176.629 177.300 0.036 0.000 1.186 52 P CA 0.092 63.173 63.100 -0.030 0.000 0.767 52 P CB 0.237 31.888 31.700 -0.082 0.000 0.820 53 V N 4.073 124.031 119.914 0.074 0.000 2.498 53 V HA 0.163 4.281 4.120 -0.004 0.000 0.279 53 V C 0.435 176.584 176.094 0.092 0.000 1.048 53 V CA -0.214 62.127 62.300 0.069 0.000 0.967 53 V CB 1.416 33.279 31.823 0.066 0.000 0.988 53 V HN 0.216 nan 8.190 nan 0.000 0.473 54 V N 4.071 124.024 119.914 0.065 0.000 2.417 54 V HA 0.439 4.557 4.120 -0.004 0.000 0.291 54 V C 0.156 176.284 176.094 0.058 0.000 1.024 54 V CA -0.307 62.030 62.300 0.062 0.000 0.861 54 V CB 2.056 33.880 31.823 0.002 0.000 0.985 54 V HN 0.962 nan 8.190 nan 0.000 0.436 55 T N 4.480 119.095 114.554 0.101 0.000 2.791 55 T HA 0.454 4.802 4.350 -0.004 0.000 0.288 55 T C -0.209 174.542 174.700 0.084 0.000 0.999 55 T CA -0.334 61.829 62.100 0.105 0.000 0.952 55 T CB 1.357 70.338 68.868 0.188 0.000 0.938 55 T HN 0.328 nan 8.240 nan 0.000 0.444 56 V N 4.172 124.125 119.914 0.065 0.000 2.530 56 V HA 0.348 4.466 4.120 -0.004 0.000 0.282 56 V C 1.403 177.629 176.094 0.220 0.000 1.048 56 V CA -0.244 62.133 62.300 0.127 0.000 0.997 56 V CB 1.120 33.074 31.823 0.219 0.000 0.987 56 V HN 1.107 nan 8.190 nan 0.000 0.477 57 T N -0.400 114.256 114.554 0.171 0.000 3.145 57 T HA 0.247 4.595 4.350 -0.004 0.000 0.281 57 T C 0.079 174.894 174.700 0.192 0.000 1.003 57 T CA -0.097 62.097 62.100 0.156 0.000 0.901 57 T CB -0.256 68.607 68.868 -0.008 0.000 1.112 57 T HN 0.690 nan 8.240 nan 0.000 0.535 58 H N 1.298 120.438 119.070 0.117 0.000 2.954 58 H HA 0.336 4.889 4.556 -0.004 0.000 0.361 58 H C 1.010 176.126 175.328 -0.353 0.000 1.122 58 H CA -0.656 55.377 56.048 -0.026 0.000 1.217 58 H CB 2.223 32.029 29.762 0.075 0.000 1.776 58 H HN 0.043 nan 8.280 nan 0.000 0.533 59 R N 3.193 123.095 120.500 -0.997 0.000 2.159 59 R HA -0.145 4.193 4.340 -0.004 0.000 0.237 59 R C 0.005 175.938 176.300 -0.611 0.000 1.131 59 R CA 1.327 56.597 56.100 -1.382 0.000 0.982 59 R CB -0.267 29.509 30.300 -0.872 0.000 0.868 59 R HN 0.429 nan 8.270 nan 0.000 0.453 60 N N 0.557 119.171 118.700 -0.142 0.000 2.272 60 N HA -0.168 4.570 4.740 -0.004 0.000 0.185 60 N C 0.894 176.213 175.510 -0.319 0.000 1.014 60 N CA 1.313 54.233 53.050 -0.216 0.000 0.870 60 N CB -0.304 37.982 38.487 -0.334 0.000 0.975 60 N HN 0.482 nan 8.380 nan 0.000 0.433 61 Y N -1.125 119.160 120.300 -0.026 0.000 2.449 61 Y HA 0.206 4.754 4.550 -0.004 0.000 0.254 61 Y C 0.247 176.213 175.900 0.111 0.000 1.140 61 Y CA -0.543 57.573 58.100 0.027 0.000 1.272 61 Y CB -0.016 38.461 38.460 0.029 0.000 1.114 61 Y HN -0.026 nan 8.280 nan 0.000 0.525 62 Y N 2.184 122.539 120.300 0.092 0.000 2.712 62 Y HA -0.145 4.403 4.550 -0.003 0.000 0.333 62 Y C 0.854 176.768 175.900 0.025 0.000 1.225 62 Y CA -0.286 57.839 58.100 0.042 0.000 1.499 62 Y CB 0.416 38.889 38.460 0.021 0.000 1.288 62 Y HN 0.279 nan 8.280 nan 0.000 0.575 63 E N 1.138 121.433 120.200 0.157 0.000 3.496 63 E HA -0.262 4.086 4.350 -0.004 0.000 0.300 63 E C 0.249 176.892 176.600 0.071 0.000 0.877 63 E CA 0.898 57.352 56.400 0.090 0.000 1.050 63 E CB -0.982 28.781 29.700 0.106 0.000 1.532 63 E HN 0.789 nan 8.360 nan 0.000 0.447 64 R N -0.260 120.239 120.500 -0.002 0.000 2.549 64 R HA 0.267 4.605 4.340 -0.004 0.000 0.344 64 R C 0.248 176.374 176.300 -0.289 0.000 0.979 64 R CA -0.237 55.856 56.100 -0.011 0.000 1.140 64 R CB 1.117 31.477 30.300 0.100 0.000 1.377 64 R HN -0.083 nan 8.270 nan 0.000 0.541 65 I N 1.810 122.030 120.570 -0.583 0.000 2.466 65 I HA 0.351 4.519 4.170 -0.004 0.000 0.289 65 I C -0.214 175.399 176.117 -0.840 0.000 1.026 65 I CA -0.785 60.168 61.300 -0.580 0.000 1.078 65 I CB 1.340 39.158 38.000 -0.302 0.000 1.249 65 I HN 0.059 nan 8.210 nan 0.000 0.429 66 H N 3.960 122.982 119.070 -0.081 0.000 2.821 66 H HA 0.837 5.391 4.556 -0.004 0.000 0.373 66 H C -0.770 174.509 175.328 -0.082 0.000 1.165 66 H CA -0.958 55.054 56.048 -0.059 0.000 1.154 66 H CB 2.558 32.296 29.762 -0.040 0.000 1.765 66 H HN 0.669 nan 8.280 nan 0.000 0.549 67 A N 1.906 124.751 122.820 0.043 0.000 2.413 67 A HA 0.588 4.906 4.320 -0.004 0.000 0.307 67 A C -1.243 176.334 177.584 -0.012 0.000 1.087 67 A CA -0.605 51.437 52.037 0.008 0.000 0.750 67 A CB 1.458 20.479 19.000 0.034 0.000 1.296 67 A HN 0.329 nan 8.150 nan 0.000 0.423 68 L N 0.884 122.089 121.223 -0.029 0.000 2.334 68 L HA 0.758 5.096 4.340 -0.004 0.000 0.273 68 L C 0.740 177.520 176.870 -0.151 0.000 1.013 68 L CA 0.018 54.825 54.840 -0.056 0.000 0.816 68 L CB 1.817 43.867 42.059 -0.016 0.000 1.278 68 L HN 0.889 nan 8.230 nan 0.000 0.431 69 G N 1.358 110.063 108.800 -0.158 0.000 2.448 69 G HA2 0.670 4.627 3.960 -0.004 0.000 0.324 69 G HA3 0.670 4.627 3.960 -0.004 0.000 0.324 69 G C -2.101 172.736 174.900 -0.106 0.000 1.203 69 G CA -0.808 44.158 45.100 -0.223 0.000 0.954 69 G HN 0.564 nan 8.290 nan 0.000 0.480 70 P HA 0.034 nan 4.420 nan 0.000 0.261 70 P C 0.619 177.923 177.300 0.006 0.000 1.268 70 P CA -0.018 63.030 63.100 -0.087 0.000 0.833 70 P CB 0.337 32.042 31.700 0.009 0.000 1.231 71 N N -0.132 118.586 118.700 0.030 0.000 2.309 71 N HA -0.206 4.532 4.740 -0.004 0.000 0.182 71 N C 0.064 175.757 175.510 0.304 0.000 1.018 71 N CA 0.526 53.662 53.050 0.143 0.000 0.876 71 N CB -1.260 37.285 38.487 0.097 0.000 0.972 71 N HN 0.006 nan 8.380 nan 0.000 0.434 72 Y N -1.732 118.618 120.300 0.084 0.000 4.366 72 Y HA -0.239 4.313 4.550 0.004 0.000 0.236 72 Y C -0.553 175.441 175.900 0.157 0.000 1.142 72 Y CA -0.062 58.110 58.100 0.120 0.000 2.024 72 Y CB -2.700 35.840 38.460 0.134 0.000 1.621 72 Y HN 0.141 nan 8.280 nan 0.000 0.694 73 N N 1.291 120.109 118.700 0.198 0.000 2.454 73 N HA 0.242 4.980 4.740 -0.004 0.000 0.260 73 N C -0.155 175.404 175.510 0.081 0.000 1.218 73 N CA -0.149 52.998 53.050 0.162 0.000 0.904 73 N CB 0.653 39.201 38.487 0.101 0.000 1.065 73 N HN 0.277 nan 8.380 nan 0.000 0.462 74 L N 3.026 124.243 121.223 -0.010 0.000 2.305 74 L HA 0.366 4.704 4.340 -0.004 0.000 0.281 74 L C -0.773 176.022 176.870 -0.125 0.000 1.085 74 L CA -0.395 54.272 54.840 -0.289 0.000 0.813 74 L CB 1.139 42.549 42.059 -1.082 0.000 1.157 74 L HN 0.229 nan 8.230 nan 0.000 0.436 75 V N 6.590 126.452 119.914 -0.087 0.000 2.448 75 V HA 0.463 4.581 4.120 -0.004 0.000 0.295 75 V C 0.027 176.140 176.094 0.033 0.000 1.025 75 V CA -0.506 61.816 62.300 0.035 0.000 0.859 75 V CB 1.497 33.386 31.823 0.110 0.000 0.988 75 V HN 0.559 nan 8.190 nan 0.000 0.431 76 I N 4.414 125.017 120.570 0.054 0.000 2.404 76 I HA 0.595 4.763 4.170 -0.004 0.000 0.293 76 I C 0.407 176.600 176.117 0.127 0.000 0.992 76 I CA -0.085 61.250 61.300 0.059 0.000 1.149 76 I CB 2.097 40.132 38.000 0.059 0.000 1.315 76 I HN 0.748 nan 8.210 nan 0.000 0.446 77 S N 2.188 117.993 115.700 0.176 0.000 2.759 77 S HA 0.438 4.906 4.470 -0.004 0.000 0.310 77 S C -0.180 174.494 174.600 0.123 0.000 1.123 77 S CA -0.642 57.659 58.200 0.168 0.000 0.959 77 S CB 1.605 64.966 63.200 0.268 0.000 1.172 77 S HN 0.793 nan 8.310 nan 0.000 0.539 78 D N -0.240 120.213 120.400 0.088 0.000 2.704 78 D HA -0.150 4.488 4.640 -0.004 0.000 0.232 78 D C -0.607 175.725 176.300 0.054 0.000 1.183 78 D CA 0.460 54.497 54.000 0.063 0.000 0.647 78 D CB -1.625 39.214 40.800 0.065 0.000 1.013 78 D HN 0.592 nan 8.370 nan 0.000 0.415 79 L N 0.419 121.674 121.223 0.053 0.000 2.525 79 L HA 0.167 4.505 4.340 -0.004 0.000 0.278 79 L C 1.381 178.270 176.870 0.031 0.000 1.218 79 L CA 0.562 55.432 54.840 0.051 0.000 0.878 79 L CB 0.395 42.483 42.059 0.048 0.000 1.127 79 L HN 0.142 nan 8.230 nan 0.000 0.492 80 R N 2.682 123.195 120.500 0.023 0.000 2.778 80 R HA 0.391 4.729 4.340 -0.004 0.000 0.277 80 R C 0.630 176.931 176.300 0.003 0.000 0.977 80 R CA -1.021 55.080 56.100 0.001 0.000 0.950 80 R CB 1.303 31.587 30.300 -0.026 0.000 1.165 80 R HN 0.490 nan 8.270 nan 0.000 0.474 81 M N 0.884 120.478 119.600 -0.011 0.000 2.108 81 M HA -0.150 4.328 4.480 -0.004 0.000 0.261 81 M C 1.157 177.450 176.300 -0.013 0.000 1.066 81 M CA 1.840 57.128 55.300 -0.021 0.000 1.107 81 M CB -0.760 31.823 32.600 -0.028 0.000 1.356 81 M HN 0.606 nan 8.290 nan 0.000 0.406 82 E N 0.638 120.826 120.200 -0.020 0.000 2.331 82 E HA -0.160 4.188 4.350 -0.004 0.000 0.199 82 E C 1.416 178.019 176.600 0.006 0.000 1.008 82 E CA 0.825 57.208 56.400 -0.028 0.000 0.843 82 E CB -0.348 29.313 29.700 -0.065 0.000 0.761 82 E HN 0.442 nan 8.360 nan 0.000 0.507 83 D N 0.396 120.830 120.400 0.056 0.000 2.312 83 D HA -0.020 4.618 4.640 -0.004 0.000 0.211 83 D C 0.467 176.957 176.300 0.318 0.000 0.964 83 D CA 0.655 54.783 54.000 0.215 0.000 0.877 83 D CB -0.235 40.705 40.800 0.234 0.000 0.924 83 D HN 0.170 nan 8.370 nan 0.000 0.515 84 A N 0.122 123.044 122.820 0.170 0.000 2.498 84 A HA 0.498 4.815 4.320 -0.004 0.000 0.239 84 A C 1.073 178.772 177.584 0.191 0.000 1.068 84 A CA 0.856 52.987 52.037 0.158 0.000 0.766 84 A CB 0.237 19.251 19.000 0.023 0.000 1.003 84 A HN 0.325 nan 8.150 nan 0.000 0.497 85 G N 1.191 110.136 108.800 0.240 0.000 2.302 85 G HA2 0.267 4.225 3.960 -0.004 0.000 0.276 85 G HA3 0.267 4.225 3.960 -0.004 0.000 0.276 85 G C -1.559 173.493 174.900 0.252 0.000 1.316 85 G CA -0.433 44.760 45.100 0.156 0.000 0.988 85 G HN 0.726 nan 8.290 nan 0.000 0.479 86 D N 0.234 120.710 120.400 0.126 0.000 2.256 86 D HA 0.637 5.275 4.640 -0.004 0.000 0.250 86 D C -0.735 175.599 176.300 0.056 0.000 1.093 86 D CA 0.612 54.723 54.000 0.184 0.000 0.882 86 D CB 1.065 41.924 40.800 0.098 0.000 1.185 86 D HN 0.285 nan 8.370 nan 0.000 0.437 87 Y N 0.500 120.966 120.300 0.277 0.000 2.536 87 Y HA 0.416 4.964 4.550 -0.003 0.000 0.347 87 Y C 0.361 176.453 175.900 0.320 0.000 1.000 87 Y CA -0.850 57.413 58.100 0.271 0.000 1.051 87 Y CB 2.127 40.746 38.460 0.265 0.000 1.259 87 Y HN 0.066 nan 8.280 nan 0.000 0.468 88 K N 1.353 121.948 120.400 0.326 0.000 2.535 88 K HA 0.836 5.154 4.320 -0.004 0.000 0.250 88 K C -1.793 174.735 176.600 -0.119 0.000 0.948 88 K CA -0.669 55.695 56.287 0.129 0.000 0.796 88 K CB 1.430 33.952 32.500 0.037 0.000 1.216 88 K HN 0.751 nan 8.250 nan 0.000 0.432 89 A N 3.673 126.259 122.820 -0.390 0.000 2.258 89 A HA 0.355 4.673 4.320 -0.004 0.000 0.316 89 A C -1.162 176.172 177.584 -0.417 0.000 1.279 89 A CA -0.683 50.833 52.037 -0.868 0.000 0.876 89 A CB 0.535 18.706 19.000 -1.383 0.000 1.170 89 A HN 0.689 nan 8.150 nan 0.000 0.520 90 D N 3.148 123.361 120.400 -0.310 0.000 2.411 90 D HA 0.302 4.940 4.640 -0.004 0.000 0.225 90 D C -0.271 175.929 176.300 -0.166 0.000 1.156 90 D CA 0.424 54.322 54.000 -0.170 0.000 0.874 90 D CB 0.905 41.654 40.800 -0.086 0.000 1.034 90 D HN 0.449 nan 8.370 nan 0.000 0.502 91 I N 2.659 123.134 120.570 -0.159 0.000 2.337 91 I HA 0.076 4.243 4.170 -0.004 0.000 0.291 91 I C 0.581 176.645 176.117 -0.089 0.000 1.046 91 I CA -0.295 60.920 61.300 -0.142 0.000 1.324 91 I CB 0.440 38.355 38.000 -0.141 0.000 1.409 91 I HN -0.021 nan 8.210 nan 0.000 0.494 92 N N 5.481 124.135 118.700 -0.076 0.000 2.408 92 N HA 0.465 5.203 4.740 -0.004 0.000 0.280 92 N C -0.445 175.037 175.510 -0.046 0.000 1.002 92 N CA -0.344 52.686 53.050 -0.033 0.000 0.907 92 N CB 2.310 40.788 38.487 -0.016 0.000 1.161 92 N HN 0.612 nan 8.380 nan 0.000 0.488 93 T N -2.028 112.513 114.554 -0.022 0.000 2.916 93 T HA 0.221 4.569 4.350 -0.004 0.000 0.292 93 T C 0.964 175.658 174.700 -0.010 0.000 1.064 93 T CA -0.688 61.383 62.100 -0.049 0.000 1.011 93 T CB 2.576 71.391 68.868 -0.088 0.000 1.152 93 T HN 0.394 nan 8.240 nan 0.000 0.510 94 Q N 0.378 120.161 119.800 -0.028 0.000 1.993 94 Q HA 0.069 4.407 4.340 -0.004 0.000 0.202 94 Q C 1.081 177.034 176.000 -0.078 0.000 0.984 94 Q CA 1.534 57.334 55.803 -0.003 0.000 0.837 94 Q CB -0.407 28.325 28.738 -0.011 0.000 0.902 94 Q HN 0.915 nan 8.270 nan 0.000 0.423 95 A N 0.805 123.501 122.820 -0.205 0.000 2.242 95 A HA 0.281 4.599 4.320 -0.004 0.000 0.304 95 A C -0.745 176.382 177.584 -0.761 0.000 1.100 95 A CA -0.577 51.206 52.037 -0.424 0.000 0.860 95 A CB 0.321 19.173 19.000 -0.248 0.000 1.168 95 A HN 0.395 nan 8.150 nan 0.000 0.503 96 D N 0.780 120.589 120.400 -0.985 0.000 2.378 96 D HA 0.254 4.892 4.640 -0.004 0.000 0.238 96 D C -1.624 174.481 176.300 -0.325 0.000 1.180 96 D CA -0.586 52.940 54.000 -0.791 0.000 0.895 96 D CB -0.108 40.444 40.800 -0.414 0.000 1.192 96 D HN 0.316 nan 8.370 nan 0.000 0.438 97 P HA -0.156 nan 4.420 nan 0.000 0.234 97 P C -0.199 177.157 177.300 0.093 0.000 1.162 97 P CA 0.794 63.868 63.100 -0.043 0.000 0.759 97 P CB -0.114 31.579 31.700 -0.011 0.000 0.813 98 Y N -2.613 117.667 120.300 -0.034 0.000 2.818 98 Y HA -0.274 4.274 4.550 -0.004 0.000 0.487 98 Y C 0.535 176.407 175.900 -0.046 0.000 1.146 98 Y CA 1.955 60.032 58.100 -0.038 0.000 2.839 98 Y CB -2.428 36.013 38.460 -0.032 0.000 0.893 98 Y HN -0.001 nan 8.280 nan 0.000 0.545 99 T N 1.499 116.124 114.554 0.119 0.000 2.840 99 T HA 0.611 4.959 4.350 -0.004 0.000 0.287 99 T C -0.415 174.284 174.700 -0.002 0.000 0.991 99 T CA -0.411 61.708 62.100 0.032 0.000 0.964 99 T CB 2.195 71.076 68.868 0.020 0.000 0.954 99 T HN 0.099 nan 8.240 nan 0.000 0.438 100 T N 2.768 117.301 114.554 -0.035 0.000 2.841 100 T HA 0.620 4.967 4.350 -0.004 0.000 0.283 100 T C -0.246 174.411 174.700 -0.073 0.000 1.000 100 T CA -0.577 61.493 62.100 -0.049 0.000 0.977 100 T CB 1.588 70.422 68.868 -0.057 0.000 0.979 100 T HN 0.491 nan 8.240 nan 0.000 0.446 101 T N 3.822 118.334 114.554 -0.070 0.000 2.807 101 T HA 0.516 4.864 4.350 -0.004 0.000 0.279 101 T C -0.456 174.187 174.700 -0.095 0.000 0.993 101 T CA -0.807 61.241 62.100 -0.087 0.000 0.970 101 T CB 1.046 69.877 68.868 -0.062 0.000 0.950 101 T HN 0.364 nan 8.240 nan 0.000 0.441 102 K N 2.434 122.762 120.400 -0.121 0.000 2.324 102 K HA 0.585 4.903 4.320 -0.004 0.000 0.253 102 K C -0.372 176.129 176.600 -0.165 0.000 0.932 102 K CA -0.936 55.248 56.287 -0.172 0.000 0.799 102 K CB 2.215 34.617 32.500 -0.162 0.000 1.154 102 K HN 0.344 nan 8.250 nan 0.000 0.425 103 R N 2.210 122.559 120.500 -0.252 0.000 2.637 103 R HA 0.481 4.819 4.340 -0.004 0.000 0.291 103 R C -1.081 175.106 176.300 -0.188 0.000 0.963 103 R CA -0.851 55.201 56.100 -0.080 0.000 0.901 103 R CB 1.265 31.562 30.300 -0.005 0.000 1.160 103 R HN 0.546 nan 8.270 nan 0.000 0.457 104 Y N 0.070 120.570 120.300 0.333 0.000 2.562 104 Y HA 0.260 4.808 4.550 -0.004 0.000 0.345 104 Y C -0.358 175.770 175.900 0.379 0.000 1.045 104 Y CA -1.115 57.243 58.100 0.430 0.000 1.028 104 Y CB 2.226 41.089 38.460 0.672 0.000 1.297 104 Y HN 0.538 nan 8.280 nan 0.000 0.463 105 N N 1.878 120.845 118.700 0.445 0.000 2.491 105 N HA 0.409 5.146 4.740 -0.004 0.000 0.274 105 N C -2.252 173.413 175.510 0.258 0.000 1.023 105 N CA -0.487 52.750 53.050 0.312 0.000 0.902 105 N CB 1.143 39.729 38.487 0.165 0.000 1.267 105 N HN 0.599 nan 8.380 nan 0.000 0.503 106 L N 2.642 124.052 121.223 0.312 0.000 2.276 106 L HA 0.538 4.876 4.340 -0.004 0.000 0.286 106 L C -0.794 176.132 176.870 0.094 0.000 1.061 106 L CA 0.068 54.998 54.840 0.151 0.000 0.807 106 L CB 0.948 43.128 42.059 0.202 0.000 1.177 106 L HN 0.551 nan 8.230 nan 0.000 0.429 107 Q N 5.390 125.196 119.800 0.010 0.000 2.365 107 Q HA 0.535 4.873 4.340 -0.004 0.000 0.269 107 Q C -1.151 174.738 176.000 -0.185 0.000 1.061 107 Q CA -0.618 55.127 55.803 -0.097 0.000 0.816 107 Q CB 2.958 31.640 28.738 -0.093 0.000 1.325 107 Q HN 0.496 nan 8.270 nan 0.000 0.446 108 I N 2.269 122.649 120.570 -0.317 0.000 2.474 108 I HA 0.424 4.592 4.170 -0.004 0.000 0.294 108 I C -0.781 175.087 176.117 -0.415 0.000 1.005 108 I CA -0.758 60.409 61.300 -0.222 0.000 1.113 108 I CB 1.101 39.052 38.000 -0.082 0.000 1.289 108 I HN 0.529 nan 8.210 nan 0.000 0.436 109 Y N 3.620 123.921 120.300 0.002 0.000 2.406 109 Y HA 0.445 4.992 4.550 -0.004 0.000 0.340 109 Y C 0.382 176.281 175.900 -0.001 0.000 0.975 109 Y CA -0.798 57.302 58.100 -0.001 0.000 1.056 109 Y CB 1.858 40.314 38.460 -0.007 0.000 1.210 109 Y HN 0.439 nan 8.280 nan 0.000 0.448 110 R N 4.422 125.008 120.500 0.143 0.000 2.216 110 R HA 0.511 4.848 4.340 -0.004 0.000 0.332 110 R C -0.714 175.636 176.300 0.083 0.000 1.056 110 R CA -0.298 55.853 56.100 0.086 0.000 0.901 110 R CB 0.231 30.561 30.300 0.050 0.000 1.039 110 R HN 0.725 nan 8.270 nan 0.000 0.456 111 R N 0.000 120.537 120.500 0.062 0.000 2.786 111 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 111 R CA 0.000 56.122 56.100 0.037 0.000 0.921 111 R CB 0.000 30.316 30.300 0.026 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535