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 2wri_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 R N 0.359 120.757 120.500 -0.170 0.000 2.707 2 R HA 0.626 4.966 4.340 -0.000 0.000 0.272 2 R C -0.751 175.211 176.300 -0.563 0.000 1.011 2 R CA -1.032 54.849 56.100 -0.364 0.000 0.893 2 R CB 3.368 33.387 30.300 -0.468 0.000 1.233 2 R HN 0.648 nan 8.270 nan 0.000 0.464 3 R N 2.000 122.200 120.500 -0.501 0.000 2.357 3 R HA 0.314 4.654 4.340 -0.000 0.000 0.296 3 R C -1.166 174.817 176.300 -0.529 0.000 1.052 3 R CA 0.086 55.956 56.100 -0.383 0.000 0.988 3 R CB 0.530 30.716 30.300 -0.191 0.000 1.025 3 R HN 0.489 nan 8.270 nan 0.000 0.469 4 Y N 0.857 121.114 120.300 -0.071 0.000 2.638 4 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 4 Y C -0.502 175.301 175.900 -0.161 0.000 1.084 4 Y CA -1.035 57.014 58.100 -0.086 0.000 1.068 4 Y CB 2.160 40.572 38.460 -0.080 0.000 1.294 4 Y HN 0.518 nan 8.280 nan 0.000 0.480 5 E N 1.201 121.421 120.200 0.033 0.000 2.593 5 E HA 0.380 4.730 4.350 -0.000 0.000 0.232 5 E C -1.425 175.079 176.600 -0.160 0.000 1.026 5 E CA -0.424 55.843 56.400 -0.223 0.000 0.772 5 E CB 1.401 31.044 29.700 -0.094 0.000 1.310 5 E HN 0.258 nan 8.360 nan 0.000 0.413 6 V N 3.017 122.841 119.914 -0.149 0.000 2.585 6 V HA 0.036 4.156 4.120 -0.000 0.000 0.296 6 V C 0.352 176.475 176.094 0.049 0.000 1.035 6 V CA -0.060 62.219 62.300 -0.036 0.000 1.084 6 V CB 0.275 32.087 31.823 -0.018 0.000 0.953 6 V HN 0.573 nan 8.190 nan 0.000 0.483 7 N N 5.097 123.850 118.700 0.088 0.000 2.399 7 N HA 0.588 5.328 4.740 -0.000 0.000 0.280 7 N C -0.990 174.563 175.510 0.073 0.000 1.008 7 N CA -0.347 52.797 53.050 0.156 0.000 0.894 7 N CB 2.371 40.971 38.487 0.188 0.000 1.273 7 N HN 0.523 nan 8.380 nan 0.000 0.486 8 I N 1.548 122.153 120.570 0.058 0.000 2.509 8 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 8 I C -0.391 175.608 176.117 -0.196 0.000 1.020 8 I CA -1.032 60.252 61.300 -0.028 0.000 1.088 8 I CB 2.479 40.515 38.000 0.060 0.000 1.267 8 I HN -0.044 nan 8.210 nan 0.000 0.430 9 V N 6.945 126.697 119.914 -0.270 0.000 2.409 9 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 9 V C -0.142 175.842 176.094 -0.182 0.000 1.020 9 V CA -0.369 61.660 62.300 -0.452 0.000 0.848 9 V CB 1.871 33.334 31.823 -0.601 0.000 0.990 9 V HN 0.456 nan 8.190 nan 0.000 0.430 10 L N 3.493 124.674 121.223 -0.070 0.000 2.313 10 L HA 0.578 4.918 4.340 -0.000 0.000 0.268 10 L C 0.491 177.404 176.870 0.071 0.000 1.010 10 L CA -0.748 54.123 54.840 0.052 0.000 0.814 10 L CB 1.121 43.282 42.059 0.171 0.000 1.304 10 L HN 0.497 nan 8.230 nan 0.000 0.441 11 N N 2.383 121.111 118.700 0.046 0.000 2.411 11 N HA 0.002 4.742 4.740 -0.000 0.000 0.261 11 N C -1.766 173.764 175.510 0.033 0.000 1.248 11 N CA -1.044 52.024 53.050 0.030 0.000 0.885 11 N CB 1.091 39.585 38.487 0.012 0.000 1.062 11 N HN 0.360 nan 8.380 nan 0.000 0.471 12 P HA -0.065 nan 4.420 nan 0.000 0.217 12 P C -0.001 177.291 177.300 -0.013 0.000 1.154 12 P CA 0.851 63.973 63.100 0.036 0.000 0.841 12 P CB 0.273 32.010 31.700 0.062 0.000 0.788 13 N N 0.713 119.410 118.700 -0.006 0.000 2.926 13 N HA 0.110 4.850 4.740 -0.000 0.000 0.284 13 N C 0.187 175.679 175.510 -0.030 0.000 1.303 13 N CA 0.462 53.502 53.050 -0.016 0.000 1.062 13 N CB -0.495 37.989 38.487 -0.005 0.000 1.389 13 N HN 0.317 nan 8.380 nan 0.000 0.538 14 L N 0.332 121.520 121.223 -0.058 0.000 2.322 14 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 14 L C -0.382 176.432 176.870 -0.093 0.000 1.012 14 L CA -1.080 53.716 54.840 -0.072 0.000 0.815 14 L CB 1.607 43.614 42.059 -0.087 0.000 1.295 14 L HN 0.128 nan 8.230 nan 0.000 0.438 15 D N -0.283 120.073 120.400 -0.073 0.000 2.256 15 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 15 D C 0.507 176.765 176.300 -0.070 0.000 1.042 15 D CA -0.736 53.224 54.000 -0.066 0.000 0.841 15 D CB 1.060 41.837 40.800 -0.040 0.000 1.223 15 D HN 0.341 nan 8.370 nan 0.000 0.470 16 Q N 1.702 121.458 119.800 -0.073 0.000 2.389 16 Q HA -0.213 4.127 4.340 -0.000 0.000 0.213 16 Q C 0.800 176.784 176.000 -0.028 0.000 0.989 16 Q CA 1.367 57.137 55.803 -0.056 0.000 0.891 16 Q CB -0.992 27.722 28.738 -0.041 0.000 0.923 16 Q HN 0.448 nan 8.270 nan 0.000 0.455 17 S N 1.841 117.526 115.700 -0.026 0.000 2.361 17 S HA -0.183 4.287 4.470 -0.000 0.000 0.214 17 S C 1.851 176.446 174.600 -0.009 0.000 1.034 17 S CA 1.617 59.808 58.200 -0.014 0.000 1.025 17 S CB -0.313 62.879 63.200 -0.014 0.000 0.996 17 S HN 0.579 nan 8.310 nan 0.000 0.422 18 Q N 0.646 120.438 119.800 -0.013 0.000 2.472 18 Q HA 0.231 4.570 4.340 -0.000 0.000 0.208 18 Q C 1.983 177.981 176.000 -0.003 0.000 0.958 18 Q CA 0.094 55.893 55.803 -0.006 0.000 0.932 18 Q CB -0.229 28.505 28.738 -0.008 0.000 1.007 18 Q HN 0.457 nan 8.270 nan 0.000 0.508 19 L N 0.018 121.232 121.223 -0.015 0.000 2.201 19 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 19 L C 2.071 178.959 176.870 0.031 0.000 1.105 19 L CA 0.762 55.598 54.840 -0.007 0.000 0.775 19 L CB -0.160 41.866 42.059 -0.056 0.000 0.913 19 L HN 0.211 nan 8.230 nan 0.000 0.440 20 A N 0.189 123.023 122.820 0.023 0.000 1.841 20 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 20 A C 2.045 179.651 177.584 0.038 0.000 1.195 20 A CA 1.388 53.447 52.037 0.035 0.000 0.611 20 A CB -0.804 18.211 19.000 0.024 0.000 0.835 20 A HN 0.339 nan 8.150 nan 0.000 0.443 21 L N -0.027 121.211 121.223 0.026 0.000 1.980 21 L HA -0.284 4.056 4.340 -0.000 0.000 0.232 21 L C 2.714 179.604 176.870 0.033 0.000 1.092 21 L CA 2.564 57.419 54.840 0.024 0.000 0.808 21 L CB -1.623 40.446 42.059 0.016 0.000 0.908 21 L HN 0.476 nan 8.230 nan 0.000 0.442 22 E N -0.187 120.036 120.200 0.037 0.000 2.070 22 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 22 E C 2.063 178.705 176.600 0.069 0.000 1.004 22 E CA 1.386 57.815 56.400 0.048 0.000 0.805 22 E CB -0.353 29.379 29.700 0.052 0.000 0.744 22 E HN 0.413 nan 8.360 nan 0.000 0.451 23 K N 0.864 121.319 120.400 0.092 0.000 2.515 23 K HA -0.131 4.189 4.320 -0.000 0.000 0.196 23 K C 1.905 178.563 176.600 0.097 0.000 1.038 23 K CA 0.898 57.260 56.287 0.126 0.000 0.967 23 K CB 0.191 32.781 32.500 0.149 0.000 0.780 23 K HN 0.132 nan 8.250 nan 0.000 0.483 24 E N 0.074 120.312 120.200 0.064 0.000 2.206 24 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 24 E C 1.599 178.216 176.600 0.029 0.000 0.935 24 E CA 0.129 56.556 56.400 0.045 0.000 0.875 24 E CB 0.209 29.930 29.700 0.035 0.000 0.841 24 E HN 0.149 nan 8.360 nan 0.000 0.477 25 I N 1.947 122.533 120.570 0.026 0.000 2.423 25 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 25 I C 2.358 178.478 176.117 0.006 0.000 1.151 25 I CA 1.109 62.419 61.300 0.017 0.000 1.421 25 I CB -0.884 37.127 38.000 0.018 0.000 1.079 25 I HN 0.270 nan 8.210 nan 0.000 0.431 26 I N 0.332 120.904 120.570 0.004 0.000 2.756 26 I HA -0.237 3.933 4.170 -0.000 0.000 0.262 26 I C 2.449 178.515 176.117 -0.084 0.000 1.225 26 I CA 0.759 62.032 61.300 -0.045 0.000 1.472 26 I CB -0.139 37.855 38.000 -0.011 0.000 1.094 26 I HN 0.305 nan 8.210 nan 0.000 0.454 27 Q N 0.361 120.145 119.800 -0.028 0.000 2.178 27 Q HA 0.020 4.360 4.340 -0.000 0.000 0.195 27 Q C 2.253 178.242 176.000 -0.018 0.000 0.960 27 Q CA 0.730 56.517 55.803 -0.025 0.000 0.843 27 Q CB -0.314 28.431 28.738 0.013 0.000 0.927 27 Q HN 0.416 nan 8.270 nan 0.000 0.487 28 R N 1.053 121.551 120.500 -0.005 0.000 2.133 28 R HA -0.204 4.136 4.340 -0.000 0.000 0.245 28 R C 2.281 178.582 176.300 0.002 0.000 1.137 28 R CA 1.732 57.829 56.100 -0.004 0.000 0.947 28 R CB -0.604 29.696 30.300 0.001 0.000 0.865 28 R HN 0.255 nan 8.270 nan 0.000 0.437 29 A N 1.294 124.127 122.820 0.021 0.000 1.827 29 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 29 A C 2.164 179.800 177.584 0.087 0.000 1.212 29 A CA 1.483 53.572 52.037 0.087 0.000 0.624 29 A CB -1.026 18.010 19.000 0.061 0.000 0.853 29 A HN 0.268 nan 8.150 nan 0.000 0.450 30 L N -0.714 120.506 121.223 -0.006 0.000 2.198 30 L HA -0.351 3.988 4.340 -0.000 0.000 0.218 30 L C 2.690 179.566 176.870 0.010 0.000 1.084 30 L CA 2.252 57.072 54.840 -0.032 0.000 0.779 30 L CB -0.403 41.578 42.059 -0.130 0.000 0.890 30 L HN 0.724 nan 8.230 nan 0.000 0.439 31 E N -0.198 120.002 120.200 0.001 0.000 2.042 31 E HA -0.178 4.172 4.350 -0.000 0.000 0.189 31 E C 1.893 178.479 176.600 -0.023 0.000 0.974 31 E CA 0.983 57.379 56.400 -0.008 0.000 0.806 31 E CB 0.009 29.700 29.700 -0.016 0.000 0.769 31 E HN 0.480 nan 8.360 nan 0.000 0.451 32 N N -0.771 117.897 118.700 -0.054 0.000 2.037 32 N HA -0.208 4.532 4.740 -0.000 0.000 0.196 32 N C 0.389 175.757 175.510 -0.237 0.000 1.034 32 N CA 1.286 54.230 53.050 -0.176 0.000 0.861 32 N CB -0.118 38.204 38.487 -0.274 0.000 1.039 32 N HN 0.172 nan 8.380 nan 0.000 0.427 33 Y N 0.956 121.236 120.300 -0.034 0.000 2.976 33 Y HA 0.216 4.766 4.550 -0.000 0.000 0.389 33 Y C 0.995 176.880 175.900 -0.025 0.000 1.072 33 Y CA -0.613 57.469 58.100 -0.030 0.000 1.809 33 Y CB -0.191 38.245 38.460 -0.040 0.000 1.736 33 Y HN 0.011 nan 8.280 nan 0.000 0.471 34 G N 1.713 110.541 108.800 0.047 0.000 2.530 34 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.305 34 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.305 34 G C 0.104 175.034 174.900 0.049 0.000 0.185 34 G CA 0.593 45.713 45.100 0.033 0.000 1.140 34 G HN 0.691 nan 8.290 nan 0.000 0.516 35 A N 4.511 127.352 122.820 0.035 0.000 2.984 35 A HA 0.600 4.920 4.320 -0.000 0.000 0.320 35 A C 0.640 178.230 177.584 0.010 0.000 1.142 35 A CA -0.560 51.495 52.037 0.030 0.000 0.772 35 A CB 0.485 19.500 19.000 0.026 0.000 1.195 35 A HN 0.812 nan 8.150 nan 0.000 0.459 36 R N 1.755 122.261 120.500 0.010 0.000 2.485 36 R HA 0.168 4.508 4.340 -0.000 0.000 0.304 36 R C 0.230 176.533 176.300 0.005 0.000 0.934 36 R CA 0.381 56.484 56.100 0.006 0.000 1.102 36 R CB 0.116 30.419 30.300 0.005 0.000 0.906 36 R HN 0.475 nan 8.270 nan 0.000 0.407 37 V N 3.765 123.685 119.914 0.009 0.000 3.766 37 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 37 V C 0.797 176.906 176.094 0.025 0.000 1.055 37 V CA 0.199 62.512 62.300 0.022 0.000 1.060 37 V CB 0.766 32.619 31.823 0.050 0.000 1.210 37 V HN 0.891 nan 8.190 nan 0.000 0.457 38 E N -1.926 118.297 120.200 0.039 0.000 2.000 38 E HA 0.295 4.645 4.350 -0.000 0.000 0.219 38 E C -1.020 175.616 176.600 0.060 0.000 1.483 38 E CA -1.100 55.322 56.400 0.036 0.000 0.979 38 E CB 0.853 30.561 29.700 0.013 0.000 1.735 38 E HN 0.520 nan 8.360 nan 0.000 0.555 39 K N 0.475 120.918 120.400 0.071 0.000 2.471 39 K HA 0.070 4.390 4.320 -0.000 0.000 0.266 39 K C -0.618 176.065 176.600 0.138 0.000 0.979 39 K CA 0.981 57.344 56.287 0.127 0.000 0.920 39 K CB 0.198 32.829 32.500 0.219 0.000 0.908 39 K HN 0.235 nan 8.250 nan 0.000 0.525 40 V N 0.599 120.632 119.914 0.198 0.000 2.915 40 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 40 V C -2.038 174.146 176.094 0.150 0.000 1.445 40 V CA -0.583 61.800 62.300 0.137 0.000 0.953 40 V CB 1.938 33.768 31.823 0.012 0.000 1.140 40 V HN 0.813 nan 8.190 nan 0.000 0.440 41 E N 4.297 124.603 120.200 0.177 0.000 2.241 41 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 41 E C -1.119 175.446 176.600 -0.060 0.000 0.882 41 E CA -0.506 55.905 56.400 0.019 0.000 0.769 41 E CB 2.712 32.342 29.700 -0.117 0.000 1.185 41 E HN 0.744 nan 8.360 nan 0.000 0.415 42 E N 3.544 123.691 120.200 -0.088 0.000 2.282 42 E HA 0.081 4.431 4.350 -0.000 0.000 0.247 42 E C 0.250 176.761 176.600 -0.149 0.000 1.113 42 E CA -0.203 56.113 56.400 -0.140 0.000 1.095 42 E CB -0.019 29.633 29.700 -0.081 0.000 1.328 42 E HN 0.433 nan 8.360 nan 0.000 0.463 43 L N 1.907 123.042 121.223 -0.146 0.000 2.574 43 L HA -0.098 4.242 4.340 -0.000 0.000 0.230 43 L C 1.330 178.130 176.870 -0.117 0.000 1.160 43 L CA 1.382 56.142 54.840 -0.134 0.000 0.807 43 L CB -1.753 40.224 42.059 -0.137 0.000 0.931 43 L HN 0.599 nan 8.230 nan 0.000 0.450 44 G N -1.086 107.597 108.800 -0.196 0.000 2.752 44 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.234 44 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.234 44 G C -0.377 174.571 174.900 0.079 0.000 1.367 44 G CA -0.220 44.851 45.100 -0.048 0.000 0.879 44 G HN 0.216 nan 8.290 nan 0.000 0.563 45 L N 0.140 121.601 121.223 0.397 0.000 2.482 45 L HA 0.700 5.040 4.340 -0.000 0.000 0.273 45 L C 1.153 178.109 176.870 0.143 0.000 1.228 45 L CA 0.912 55.966 54.840 0.357 0.000 0.827 45 L CB 0.397 42.610 42.059 0.256 0.000 1.099 45 L HN 0.882 nan 8.230 nan 0.000 0.494 46 R N 1.666 122.237 120.500 0.119 0.000 2.765 46 R HA 0.316 4.656 4.340 -0.000 0.000 0.277 46 R C -1.314 174.985 176.300 -0.001 0.000 1.028 46 R CA -1.065 55.025 56.100 -0.016 0.000 0.860 46 R CB 1.174 31.347 30.300 -0.212 0.000 1.270 46 R HN 0.505 nan 8.270 nan 0.000 0.484 47 R N 1.737 122.207 120.500 -0.049 0.000 2.265 47 R HA 0.369 4.709 4.340 -0.000 0.000 0.314 47 R C -0.349 175.913 176.300 -0.063 0.000 1.053 47 R CA -0.316 55.764 56.100 -0.033 0.000 0.931 47 R CB 0.609 30.890 30.300 -0.031 0.000 1.024 47 R HN 0.350 nan 8.270 nan 0.000 0.457 48 L N 2.051 123.248 121.223 -0.044 0.000 2.375 48 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 48 L C 1.403 178.216 176.870 -0.096 0.000 1.107 48 L CA -0.288 54.492 54.840 -0.100 0.000 0.806 48 L CB 1.368 43.336 42.059 -0.152 0.000 1.146 48 L HN 0.740 nan 8.230 nan 0.000 0.447 49 A N 2.819 125.575 122.820 -0.106 0.000 2.216 49 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 49 A C 0.154 177.825 177.584 0.145 0.000 1.160 49 A CA 0.962 53.015 52.037 0.027 0.000 0.725 49 A CB -0.560 18.499 19.000 0.099 0.000 0.784 49 A HN 0.729 nan 8.150 nan 0.000 0.472 50 Y N -4.698 115.625 120.300 0.038 0.000 2.573 50 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 50 Y C -3.241 172.685 175.900 0.043 0.000 1.170 50 Y CA -2.695 55.426 58.100 0.035 0.000 1.078 50 Y CB 0.416 38.894 38.460 0.031 0.000 1.341 50 Y HN -0.095 nan 8.280 nan 0.000 0.459 51 P HA 0.094 nan 4.420 nan 0.000 0.257 51 P C -0.352 177.044 177.300 0.160 0.000 1.227 51 P CA 0.797 63.973 63.100 0.126 0.000 0.981 51 P CB 0.332 32.102 31.700 0.118 0.000 1.044 52 I N 3.062 123.661 120.570 0.050 0.000 2.281 52 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 52 I C 0.783 176.934 176.117 0.056 0.000 1.085 52 I CA -0.168 61.173 61.300 0.069 0.000 1.257 52 I CB 0.176 38.166 38.000 -0.017 0.000 1.430 52 I HN 0.474 nan 8.210 nan 0.000 0.489 53 A N 6.001 128.864 122.820 0.071 0.000 2.971 53 A HA -0.182 4.138 4.320 -0.000 0.000 0.280 53 A C 1.193 178.802 177.584 0.041 0.000 1.430 53 A CA 0.616 52.681 52.037 0.047 0.000 0.749 53 A CB -1.405 17.614 19.000 0.031 0.000 1.038 53 A HN 0.815 nan 8.150 nan 0.000 0.510 54 K N -1.763 118.667 120.400 0.051 0.000 3.596 54 K HA -0.228 4.092 4.320 -0.000 0.000 0.295 54 K C -0.019 176.604 176.600 0.039 0.000 1.230 54 K CA 1.870 58.183 56.287 0.042 0.000 1.029 54 K CB -1.710 30.809 32.500 0.031 0.000 1.303 54 K HN 0.988 nan 8.250 nan 0.000 0.442 55 D N 0.694 121.116 120.400 0.037 0.000 2.225 55 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 55 D C -1.709 174.610 176.300 0.031 0.000 1.052 55 D CA -1.624 52.395 54.000 0.031 0.000 0.909 55 D CB 1.621 42.438 40.800 0.028 0.000 1.186 55 D HN -0.057 nan 8.370 nan 0.000 0.431 56 P HA 0.151 nan 4.420 nan 0.000 0.275 56 P C -0.323 176.989 177.300 0.021 0.000 1.310 56 P CA 0.214 63.328 63.100 0.022 0.000 0.904 56 P CB 1.284 33.000 31.700 0.026 0.000 1.381 57 Q N -0.525 119.298 119.800 0.038 0.000 2.495 57 Q HA 0.748 5.088 4.340 -0.000 0.000 0.283 57 Q C -0.377 175.689 176.000 0.109 0.000 1.097 57 Q CA -0.974 54.868 55.803 0.066 0.000 0.836 57 Q CB 2.402 31.178 28.738 0.064 0.000 1.426 57 Q HN -0.042 nan 8.270 nan 0.000 0.459 58 G N 0.281 109.199 108.800 0.198 0.000 2.768 58 G HA2 0.332 4.292 3.960 -0.000 0.000 0.297 58 G HA3 0.332 4.292 3.960 -0.000 0.000 0.297 58 G C -2.373 172.776 174.900 0.415 0.000 1.430 58 G CA -0.425 44.832 45.100 0.261 0.000 1.030 58 G HN 0.392 nan 8.290 nan 0.000 0.553 59 Y N 2.352 122.726 120.300 0.124 0.000 2.425 59 Y HA 0.675 5.224 4.550 -0.000 0.000 0.347 59 Y C -0.822 175.135 175.900 0.095 0.000 0.976 59 Y CA -1.499 56.688 58.100 0.145 0.000 1.190 59 Y CB 0.346 38.841 38.460 0.058 0.000 1.136 59 Y HN 0.318 nan 8.280 nan 0.000 0.517 60 F N 5.863 125.615 119.950 -0.330 0.000 2.397 60 F HA 0.521 5.048 4.527 -0.000 0.000 0.331 60 F C -0.496 175.084 175.800 -0.367 0.000 1.090 60 F CA -0.480 57.361 58.000 -0.264 0.000 1.065 60 F CB 0.940 39.842 39.000 -0.164 0.000 1.184 60 F HN 0.320 nan 8.300 nan 0.000 0.499 61 L N 0.826 122.004 121.223 -0.075 0.000 2.161 61 L HA 0.668 5.008 4.340 -0.000 0.000 0.248 61 L C -1.454 175.478 176.870 0.103 0.000 1.088 61 L CA -0.805 53.986 54.840 -0.081 0.000 0.987 61 L CB 1.731 43.748 42.059 -0.070 0.000 1.563 61 L HN 0.717 nan 8.230 nan 0.000 0.472 62 W N -0.785 120.292 121.300 -0.371 0.000 3.002 62 W HA 0.534 5.194 4.660 -0.000 0.000 0.346 62 W C -2.206 174.007 176.519 -0.510 0.000 1.158 62 W CA -0.830 56.376 57.345 -0.232 0.000 1.150 62 W CB 0.741 30.117 29.460 -0.139 0.000 1.446 62 W HN 0.222 nan 8.180 nan 0.000 0.564 63 Y N 2.321 122.295 120.300 -0.544 0.000 2.314 63 Y HA 0.230 4.780 4.550 -0.000 0.000 0.317 63 Y C -0.509 174.949 175.900 -0.737 0.000 1.234 63 Y CA -0.901 56.931 58.100 -0.447 0.000 1.111 63 Y CB 1.676 40.006 38.460 -0.216 0.000 1.283 63 Y HN 0.259 nan 8.280 nan 0.000 0.418 64 Q N 3.479 123.011 119.800 -0.447 0.000 2.349 64 Q HA 0.659 4.999 4.340 -0.000 0.000 0.254 64 Q C -1.082 174.843 176.000 -0.125 0.000 0.980 64 Q CA -0.492 55.095 55.803 -0.360 0.000 0.924 64 Q CB 0.869 29.488 28.738 -0.199 0.000 1.209 64 Q HN 0.534 nan 8.270 nan 0.000 0.445 65 V N 0.464 120.323 119.914 -0.091 0.000 3.126 65 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 65 V C -0.983 175.097 176.094 -0.023 0.000 1.138 65 V CA -1.063 61.220 62.300 -0.028 0.000 1.034 65 V CB 2.199 34.015 31.823 -0.010 0.000 1.075 65 V HN 0.784 nan 8.190 nan 0.000 0.442 66 E N 2.265 122.459 120.200 -0.010 0.000 2.244 66 E HA 0.736 5.086 4.350 -0.000 0.000 0.260 66 E C -0.908 175.700 176.600 0.015 0.000 0.884 66 E CA -0.673 55.709 56.400 -0.030 0.000 0.777 66 E CB 1.659 31.336 29.700 -0.038 0.000 1.197 66 E HN 0.955 nan 8.360 nan 0.000 0.416 67 M N 1.925 121.555 119.600 0.049 0.000 2.813 67 M HA 0.652 5.132 4.480 -0.000 0.000 0.270 67 M C -2.826 173.537 176.300 0.105 0.000 1.267 67 M CA -2.275 53.078 55.300 0.087 0.000 0.822 67 M CB 2.296 34.969 32.600 0.122 0.000 1.671 67 M HN 0.050 nan 8.290 nan 0.000 0.468 68 P HA 0.064 nan 4.420 nan 0.000 0.271 68 P C 0.037 177.413 177.300 0.127 0.000 1.233 68 P CA 0.209 63.360 63.100 0.085 0.000 0.764 68 P CB 0.546 32.285 31.700 0.064 0.000 0.825 69 E N 4.441 124.724 120.200 0.138 0.000 2.209 69 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 69 E C 0.812 177.464 176.600 0.087 0.000 0.993 69 E CA 1.611 58.120 56.400 0.180 0.000 0.819 69 E CB -0.891 28.897 29.700 0.147 0.000 0.745 69 E HN 0.528 nan 8.360 nan 0.000 0.477 70 D N 1.224 121.658 120.400 0.057 0.000 2.103 70 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 70 D C 1.675 177.984 176.300 0.014 0.000 0.978 70 D CA 0.540 54.557 54.000 0.030 0.000 0.829 70 D CB -0.518 40.300 40.800 0.030 0.000 0.981 70 D HN 0.076 nan 8.370 nan 0.000 0.464 71 R N 0.805 121.325 120.500 0.033 0.000 2.328 71 R HA 0.076 4.416 4.340 -0.000 0.000 0.200 71 R C 1.967 178.237 176.300 -0.050 0.000 0.983 71 R CA -0.073 56.047 56.100 0.033 0.000 1.062 71 R CB -0.211 30.157 30.300 0.113 0.000 0.956 71 R HN 0.201 nan 8.270 nan 0.000 0.479 72 V N 1.151 121.018 119.914 -0.079 0.000 2.323 72 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 72 V C 1.790 177.738 176.094 -0.242 0.000 1.041 72 V CA 1.559 63.742 62.300 -0.196 0.000 1.025 72 V CB -0.177 31.454 31.823 -0.319 0.000 0.656 72 V HN 0.317 nan 8.190 nan 0.000 0.451 73 N N 0.468 119.057 118.700 -0.185 0.000 2.094 73 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 73 N C 1.552 176.941 175.510 -0.202 0.000 1.023 73 N CA 2.072 55.020 53.050 -0.171 0.000 0.857 73 N CB -0.422 37.998 38.487 -0.110 0.000 1.013 73 N HN 0.611 nan 8.380 nan 0.000 0.426 74 D N 1.040 121.306 120.400 -0.224 0.000 2.097 74 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 74 D C 2.146 178.102 176.300 -0.573 0.000 0.989 74 D CA 0.431 54.249 54.000 -0.302 0.000 0.827 74 D CB -0.249 40.426 40.800 -0.209 0.000 0.966 74 D HN 0.102 nan 8.370 nan 0.000 0.456 75 L N 1.520 122.293 121.223 -0.751 0.000 1.997 75 L HA -0.260 4.080 4.340 -0.000 0.000 0.216 75 L C 2.318 178.930 176.870 -0.429 0.000 1.074 75 L CA 2.221 56.584 54.840 -0.794 0.000 0.763 75 L CB -0.787 40.997 42.059 -0.459 0.000 0.890 75 L HN -0.024 nan 8.230 nan 0.000 0.434 76 A N -0.661 121.976 122.820 -0.306 0.000 1.851 76 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 76 A C 2.512 179.995 177.584 -0.169 0.000 1.195 76 A CA 1.932 53.846 52.037 -0.205 0.000 0.622 76 A CB -0.834 18.060 19.000 -0.176 0.000 0.831 76 A HN 0.514 nan 8.150 nan 0.000 0.444 77 R N -0.598 119.800 120.500 -0.170 0.000 2.226 77 R HA -0.245 4.095 4.340 -0.000 0.000 0.246 77 R C 1.935 178.176 176.300 -0.099 0.000 1.161 77 R CA 2.010 58.040 56.100 -0.117 0.000 0.997 77 R CB -0.139 30.097 30.300 -0.107 0.000 0.870 77 R HN 0.613 nan 8.270 nan 0.000 0.465 78 E N 0.243 120.358 120.200 -0.141 0.000 2.042 78 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 78 E C 2.033 178.603 176.600 -0.050 0.000 0.974 78 E CA 0.929 57.288 56.400 -0.069 0.000 0.806 78 E CB -0.197 29.471 29.700 -0.052 0.000 0.769 78 E HN 0.289 nan 8.360 nan 0.000 0.451 79 L N 0.409 121.584 121.223 -0.081 0.000 1.997 79 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 79 L C 2.492 179.338 176.870 -0.040 0.000 1.074 79 L CA 1.689 56.494 54.840 -0.058 0.000 0.763 79 L CB -0.615 41.395 42.059 -0.081 0.000 0.890 79 L HN 0.103 nan 8.230 nan 0.000 0.434 80 R N 0.021 120.492 120.500 -0.049 0.000 2.377 80 R HA -0.064 4.276 4.340 -0.000 0.000 0.207 80 R C 2.031 178.318 176.300 -0.022 0.000 1.075 80 R CA 0.735 56.814 56.100 -0.035 0.000 1.035 80 R CB -0.271 30.005 30.300 -0.040 0.000 0.857 80 R HN 0.498 nan 8.270 nan 0.000 0.475 81 I N 0.605 121.164 120.570 -0.017 0.000 2.617 81 I HA -0.120 4.049 4.170 -0.000 0.000 0.256 81 I C 0.601 176.717 176.117 -0.002 0.000 1.167 81 I CA 0.472 61.768 61.300 -0.008 0.000 1.469 81 I CB -0.019 37.980 38.000 -0.002 0.000 1.098 81 I HN -0.012 nan 8.210 nan 0.000 0.436 82 R N 1.883 122.382 120.500 -0.001 0.000 2.537 82 R HA -0.010 4.330 4.340 -0.000 0.000 0.280 82 R C 0.432 176.733 176.300 0.002 0.000 1.058 82 R CA 0.088 56.190 56.100 0.003 0.000 1.057 82 R CB 0.115 30.419 30.300 0.007 0.000 0.973 82 R HN 0.114 nan 8.270 nan 0.000 0.438 83 D N 1.438 121.840 120.400 0.004 0.000 2.178 83 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 83 D C 1.165 177.467 176.300 0.004 0.000 0.974 83 D CA 1.025 55.027 54.000 0.003 0.000 0.841 83 D CB 0.096 40.898 40.800 0.004 0.000 0.953 83 D HN 0.437 nan 8.370 nan 0.000 0.478 84 N N 0.291 118.996 118.700 0.007 0.000 2.223 84 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 84 N C 0.156 175.672 175.510 0.010 0.000 1.016 84 N CA 0.333 53.390 53.050 0.011 0.000 0.863 84 N CB 0.184 38.681 38.487 0.016 0.000 0.983 84 N HN 0.081 nan 8.380 nan 0.000 0.429 85 V N 3.108 123.025 119.914 0.006 0.000 2.427 85 V HA 0.115 4.235 4.120 -0.000 0.000 0.268 85 V C 1.399 177.484 176.094 -0.015 0.000 1.046 85 V CA -0.118 62.179 62.300 -0.005 0.000 0.970 85 V CB 1.179 32.998 31.823 -0.006 0.000 1.001 85 V HN 0.239 nan 8.190 nan 0.000 0.476 86 R N 3.785 124.268 120.500 -0.029 0.000 2.237 86 R HA 0.336 4.676 4.340 -0.000 0.000 0.195 86 R C 0.278 176.558 176.300 -0.034 0.000 0.956 86 R CA -0.064 56.020 56.100 -0.026 0.000 1.029 86 R CB 0.474 30.759 30.300 -0.024 0.000 0.972 86 R HN 0.414 nan 8.270 nan 0.000 0.493 87 R N 0.971 121.433 120.500 -0.062 0.000 2.584 87 R HA 0.442 4.782 4.340 -0.000 0.000 0.276 87 R C -1.586 174.677 176.300 -0.063 0.000 1.046 87 R CA -0.649 55.416 56.100 -0.059 0.000 0.906 87 R CB 2.814 33.067 30.300 -0.078 0.000 1.215 87 R HN -0.138 nan 8.270 nan 0.000 0.449 88 V N 3.526 123.416 119.914 -0.040 0.000 2.686 88 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 88 V C -0.291 175.786 176.094 -0.027 0.000 1.065 88 V CA -0.697 61.581 62.300 -0.036 0.000 0.894 88 V CB 2.257 34.051 31.823 -0.048 0.000 1.004 88 V HN 0.718 nan 8.190 nan 0.000 0.424 89 M N 5.657 125.249 119.600 -0.013 0.000 2.073 89 M HA 0.499 4.979 4.480 -0.000 0.000 0.261 89 M C -1.777 174.516 176.300 -0.011 0.000 0.928 89 M CA -0.318 54.979 55.300 -0.004 0.000 1.006 89 M CB 1.452 34.071 32.600 0.032 0.000 1.893 89 M HN 0.461 nan 8.290 nan 0.000 0.440 90 V N 4.915 124.792 119.914 -0.062 0.000 2.530 90 V HA 0.463 4.583 4.120 -0.000 0.000 0.282 90 V C 0.003 176.056 176.094 -0.069 0.000 1.048 90 V CA -0.342 61.896 62.300 -0.103 0.000 0.997 90 V CB 1.307 32.999 31.823 -0.218 0.000 0.987 90 V HN 0.642 nan 8.190 nan 0.000 0.477 91 V N 3.682 123.592 119.914 -0.007 0.000 3.074 91 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 91 V C -0.262 175.957 176.094 0.208 0.000 1.117 91 V CA -1.284 61.057 62.300 0.070 0.000 1.014 91 V CB 2.344 34.227 31.823 0.100 0.000 1.057 91 V HN 0.819 nan 8.190 nan 0.000 0.438 92 K N 1.377 121.914 120.400 0.228 0.000 2.276 92 K HA 0.374 4.694 4.320 -0.000 0.000 0.285 92 K C -0.082 176.606 176.600 0.148 0.000 1.062 92 K CA 0.196 56.662 56.287 0.299 0.000 0.918 92 K CB 0.853 33.472 32.500 0.198 0.000 1.055 92 K HN 0.722 nan 8.250 nan 0.000 0.477 93 S N 4.032 119.783 115.700 0.085 0.000 2.509 93 S HA 0.019 4.489 4.470 -0.000 0.000 0.287 93 S C -0.437 174.190 174.600 0.045 0.000 1.248 93 S CA -0.158 58.075 58.200 0.054 0.000 1.089 93 S CB 0.155 63.353 63.200 -0.003 0.000 0.900 93 S HN 0.517 nan 8.310 nan 0.000 0.496 94 Q N 2.075 121.919 119.800 0.073 0.000 2.316 94 Q HA 0.244 4.584 4.340 -0.000 0.000 0.264 94 Q C -0.373 175.672 176.000 0.074 0.000 0.987 94 Q CA -0.536 55.304 55.803 0.061 0.000 0.852 94 Q CB 1.701 30.477 28.738 0.063 0.000 1.287 94 Q HN 0.613 nan 8.270 nan 0.000 0.448 95 E N 3.179 123.417 120.200 0.062 0.000 2.415 95 E HA 0.074 4.424 4.350 -0.000 0.000 0.263 95 E C -2.108 174.555 176.600 0.106 0.000 0.995 95 E CA -1.410 55.035 56.400 0.075 0.000 0.915 95 E CB 0.341 30.079 29.700 0.062 0.000 0.951 95 E HN 0.301 nan 8.360 nan 0.000 0.449 96 P HA -0.094 nan 4.420 nan 0.000 0.264 96 P C -1.130 176.283 177.300 0.189 0.000 1.179 96 P CA 0.535 63.709 63.100 0.124 0.000 0.763 96 P CB 0.237 31.983 31.700 0.076 0.000 0.806 97 F N 4.563 124.524 119.950 0.018 0.000 2.553 97 F HA 0.452 4.979 4.527 -0.000 0.000 0.335 97 F C -1.493 174.313 175.800 0.010 0.000 1.148 97 F CA -1.069 56.940 58.000 0.014 0.000 0.963 97 F CB 0.704 39.713 39.000 0.015 0.000 1.217 97 F HN -0.002 nan 8.300 nan 0.000 0.441 98 L N 3.904 124.882 121.223 -0.408 0.000 2.323 98 L HA 1.043 5.383 4.340 -0.000 0.000 0.265 98 L C -0.601 176.004 176.870 -0.442 0.000 1.012 98 L CA -1.552 53.094 54.840 -0.323 0.000 0.820 98 L CB 0.784 42.749 42.059 -0.156 0.000 1.334 98 L HN 0.577 nan 8.230 nan 0.000 0.427 99 A N 0.298 122.959 122.820 -0.266 0.000 2.350 99 A HA 0.700 5.020 4.320 -0.000 0.000 0.318 99 A C 0.132 177.641 177.584 -0.123 0.000 1.132 99 A CA -0.373 51.540 52.037 -0.206 0.000 0.811 99 A CB 0.443 19.363 19.000 -0.134 0.000 1.313 99 A HN 0.967 nan 8.150 nan 0.000 0.454 100 N N -1.343 117.301 118.700 -0.094 0.000 2.776 100 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 100 N C 0.445 175.914 175.510 -0.068 0.000 1.111 100 N CA 0.058 53.069 53.050 -0.065 0.000 0.711 100 N CB -1.141 37.315 38.487 -0.051 0.000 1.065 100 N HN 1.139 nan 8.380 nan 0.000 0.556 101 A N 0.000 122.767 122.820 -0.088 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 101 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486