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 3ah6_1_A DATA FIRST_RESID 9 DATA SEQUENCE TAVVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.692 174.700 -0.013 0.000 1.109 9 T CA 0.000 62.082 62.100 -0.029 0.000 1.349 9 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 10 A N 2.101 124.915 122.820 -0.010 0.000 2.488 10 A HA 0.604 4.923 4.320 -0.001 0.000 0.249 10 A C 0.442 178.032 177.584 0.010 0.000 1.083 10 A CA 0.093 52.134 52.037 0.007 0.000 0.768 10 A CB 0.158 19.162 19.000 0.007 0.000 1.017 10 A HN 0.275 nan 8.150 nan 0.000 0.496 11 V N 3.357 123.285 119.914 0.024 0.000 2.732 11 V HA 0.456 4.575 4.120 -0.001 0.000 0.297 11 V C 0.433 176.550 176.094 0.039 0.000 1.060 11 V CA 0.218 62.536 62.300 0.031 0.000 1.038 11 V CB 1.159 33.008 31.823 0.044 0.000 1.003 11 V HN 1.064 nan 8.190 nan 0.000 0.481 12 V N 2.754 122.691 119.914 0.039 0.000 3.007 12 V HA 0.776 4.896 4.120 -0.001 0.000 0.311 12 V C -0.804 175.318 176.094 0.046 0.000 1.120 12 V CA -0.750 61.574 62.300 0.039 0.000 0.980 12 V CB 1.988 33.828 31.823 0.028 0.000 1.033 12 V HN 0.444 nan 8.190 nan 0.000 0.429 13 V N 2.837 122.778 119.914 0.044 0.000 2.483 13 V HA 0.649 4.768 4.120 -0.001 0.000 0.295 13 V C -0.264 175.849 176.094 0.033 0.000 1.035 13 V CA -0.386 61.942 62.300 0.046 0.000 0.896 13 V CB 1.881 33.732 31.823 0.048 0.000 0.986 13 V HN 0.822 nan 8.190 nan 0.000 0.447 14 V N 6.270 126.202 119.914 0.031 0.000 2.448 14 V HA 0.486 4.606 4.120 -0.001 0.000 0.295 14 V C -0.287 175.817 176.094 0.017 0.000 1.025 14 V CA -0.552 61.760 62.300 0.021 0.000 0.859 14 V CB 1.762 33.597 31.823 0.020 0.000 0.988 14 V HN 0.597 nan 8.190 nan 0.000 0.431 15 L N 4.414 125.641 121.223 0.008 0.000 2.295 15 L HA 0.701 5.040 4.340 -0.001 0.000 0.285 15 L C -0.354 176.512 176.870 -0.008 0.000 1.035 15 L CA -0.178 54.663 54.840 0.003 0.000 0.806 15 L CB 1.575 43.634 42.059 -0.001 0.000 1.214 15 L HN 0.735 nan 8.230 nan 0.000 0.426 16 C N 1.973 121.271 119.300 -0.004 0.000 3.086 16 C HA 0.805 5.265 4.460 -0.001 0.000 0.311 16 C C -0.139 174.858 174.990 0.011 0.000 1.260 16 C CA -0.193 58.818 59.018 -0.012 0.000 1.426 16 C CB 2.092 29.832 27.740 0.000 0.000 1.826 16 C HN 0.933 nan 8.230 nan 0.000 0.474 17 T N 1.572 116.144 114.554 0.029 0.000 2.893 17 T HA 0.877 5.227 4.350 -0.001 0.000 0.291 17 T C -0.586 174.221 174.700 0.178 0.000 1.028 17 T CA -0.265 61.875 62.100 0.066 0.000 0.995 17 T CB 1.743 70.639 68.868 0.047 0.000 1.051 17 T HN 1.665 nan 8.240 nan 0.000 0.470 18 A N 2.841 125.723 122.820 0.104 0.000 2.413 18 A HA 0.854 5.174 4.320 -0.001 0.000 0.307 18 A C -2.075 175.508 177.584 -0.002 0.000 1.087 18 A CA -2.136 49.912 52.037 0.019 0.000 0.750 18 A CB 1.416 20.387 19.000 -0.048 0.000 1.296 18 A HN 0.619 nan 8.150 nan 0.000 0.423 19 P HA -0.014 nan 4.420 nan 0.000 0.223 19 P C -0.289 177.076 177.300 0.109 0.000 1.151 19 P CA 1.382 64.519 63.100 0.061 0.000 0.787 19 P CB 0.043 31.755 31.700 0.020 0.000 0.788 20 D N -2.147 118.284 120.400 0.051 0.000 2.671 20 D HA 0.062 4.702 4.640 -0.001 0.000 0.273 20 D C 0.351 176.680 176.300 0.048 0.000 1.264 20 D CA -0.603 53.461 54.000 0.107 0.000 0.788 20 D CB 0.783 41.627 40.800 0.073 0.000 1.324 20 D HN -0.203 nan 8.370 nan 0.000 0.424 21 E N 0.032 120.273 120.200 0.069 0.000 2.118 21 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 21 E C 1.947 178.549 176.600 0.003 0.000 0.992 21 E CA 1.683 58.104 56.400 0.035 0.000 0.804 21 E CB -0.096 29.631 29.700 0.046 0.000 0.741 21 E HN 0.538 nan 8.360 nan 0.000 0.458 22 A N 0.889 123.706 122.820 -0.005 0.000 1.877 22 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 22 A C 2.397 179.956 177.584 -0.042 0.000 1.186 22 A CA 2.003 54.028 52.037 -0.021 0.000 0.620 22 A CB -0.907 18.080 19.000 -0.022 0.000 0.822 22 A HN 0.187 nan 8.150 nan 0.000 0.443 23 T N 0.242 114.757 114.554 -0.064 0.000 2.777 23 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 23 T C 2.213 176.854 174.700 -0.098 0.000 1.040 23 T CA 1.541 63.575 62.100 -0.112 0.000 1.141 23 T CB -0.437 68.317 68.868 -0.190 0.000 0.868 23 T HN 0.592 nan 8.240 nan 0.000 0.444 24 A N 1.418 124.198 122.820 -0.067 0.000 1.898 24 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 24 A C 2.313 179.881 177.584 -0.027 0.000 1.181 24 A CA 1.334 53.349 52.037 -0.037 0.000 0.620 24 A CB -0.580 18.412 19.000 -0.013 0.000 0.819 24 A HN 0.527 nan 8.150 nan 0.000 0.442 25 Q N -0.279 119.506 119.800 -0.025 0.000 2.050 25 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 25 Q C 1.504 177.484 176.000 -0.032 0.000 0.980 25 Q CA 1.672 57.463 55.803 -0.020 0.000 0.840 25 Q CB -0.306 28.423 28.738 -0.014 0.000 0.898 25 Q HN 0.957 nan 8.270 nan 0.000 0.424 26 D N -0.490 119.884 120.400 -0.044 0.000 2.349 26 D HA -0.088 4.552 4.640 -0.001 0.000 0.215 26 D C 1.543 177.794 176.300 -0.082 0.000 1.016 26 D CA 0.120 54.086 54.000 -0.058 0.000 0.870 26 D CB 0.014 40.782 40.800 -0.054 0.000 0.917 26 D HN 0.051 nan 8.370 nan 0.000 0.524 27 L N 0.557 121.738 121.223 -0.070 0.000 2.095 27 L HA 0.249 4.589 4.340 -0.001 0.000 0.204 27 L C 2.298 179.130 176.870 -0.063 0.000 1.080 27 L CA 1.403 56.202 54.840 -0.069 0.000 0.759 27 L CB -0.856 41.183 42.059 -0.032 0.000 0.914 27 L HN 0.144 nan 8.230 nan 0.000 0.439 28 A N -0.627 122.169 122.820 -0.040 0.000 1.855 28 A HA -0.087 4.233 4.320 -0.001 0.000 0.215 28 A C 2.431 179.989 177.584 -0.044 0.000 1.191 28 A CA 1.680 53.700 52.037 -0.029 0.000 0.613 28 A CB -1.224 17.770 19.000 -0.009 0.000 0.829 28 A HN 0.452 nan 8.150 nan 0.000 0.442 29 A N -0.201 122.591 122.820 -0.046 0.000 1.986 29 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 29 A C 2.055 179.592 177.584 -0.078 0.000 1.171 29 A CA 2.593 54.600 52.037 -0.050 0.000 0.640 29 A CB -0.420 18.554 19.000 -0.043 0.000 0.811 29 A HN 0.505 nan 8.150 nan 0.000 0.451 30 K N 0.185 120.514 120.400 -0.118 0.000 2.025 30 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 30 K C 1.793 178.304 176.600 -0.148 0.000 1.049 30 K CA 1.979 58.159 56.287 -0.179 0.000 0.933 30 K CB -0.704 31.590 32.500 -0.344 0.000 0.714 30 K HN 0.489 nan 8.250 nan 0.000 0.438 31 V N -0.889 118.953 119.914 -0.120 0.000 2.667 31 V HA -0.036 4.084 4.120 -0.001 0.000 0.252 31 V C 2.071 178.116 176.094 -0.082 0.000 1.065 31 V CA 1.250 63.499 62.300 -0.085 0.000 1.083 31 V CB -0.592 31.198 31.823 -0.054 0.000 0.692 31 V HN 0.201 nan 8.190 nan 0.000 0.468 32 L N 0.742 121.921 121.223 -0.073 0.000 2.056 32 L HA 0.018 4.358 4.340 -0.001 0.000 0.207 32 L C 3.038 179.861 176.870 -0.079 0.000 1.078 32 L CA 1.612 56.410 54.840 -0.070 0.000 0.749 32 L CB -0.833 41.202 42.059 -0.041 0.000 0.901 32 L HN 0.414 nan 8.230 nan 0.000 0.433 33 A N -0.637 122.140 122.820 -0.071 0.000 1.972 33 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 33 A C 2.033 179.574 177.584 -0.072 0.000 1.169 33 A CA 1.265 53.263 52.037 -0.065 0.000 0.635 33 A CB -0.259 18.705 19.000 -0.059 0.000 0.810 33 A HN 0.313 nan 8.150 nan 0.000 0.446 34 E N -0.276 119.876 120.200 -0.079 0.000 2.502 34 E HA -0.004 4.346 4.350 -0.001 0.000 0.194 34 E C -0.205 176.330 176.600 -0.108 0.000 1.062 34 E CA 0.214 56.569 56.400 -0.075 0.000 0.867 34 E CB -0.164 29.500 29.700 -0.060 0.000 0.888 34 E HN 0.604 nan 8.360 nan 0.000 0.510 35 K N 0.066 120.386 120.400 -0.132 0.000 3.071 35 K HA -0.190 4.129 4.320 -0.001 0.000 0.265 35 K C 0.704 177.134 176.600 -0.282 0.000 1.060 35 K CA 0.186 56.355 56.287 -0.196 0.000 0.767 35 K CB -1.605 30.778 32.500 -0.195 0.000 1.241 35 K HN 0.177 nan 8.250 nan 0.000 0.486 36 L N -0.962 120.138 121.223 -0.205 0.000 2.554 36 L HA 0.236 4.575 4.340 -0.001 0.000 0.225 36 L C 0.728 177.508 176.870 -0.150 0.000 1.104 36 L CA 0.244 54.966 54.840 -0.197 0.000 0.866 36 L CB 0.508 42.520 42.059 -0.080 0.000 1.047 36 L HN 0.350 nan 8.230 nan 0.000 0.468 37 A N -1.121 121.613 122.820 -0.144 0.000 2.549 37 A HA 0.731 5.050 4.320 -0.001 0.000 0.297 37 A C 0.168 177.667 177.584 -0.141 0.000 1.061 37 A CA 0.102 52.078 52.037 -0.101 0.000 0.690 37 A CB 1.404 20.376 19.000 -0.047 0.000 1.287 37 A HN -0.006 nan 8.150 nan 0.000 0.402 38 A N -0.187 122.540 122.820 -0.154 0.000 2.044 38 A HA 0.479 4.798 4.320 -0.001 0.000 0.213 38 A C 0.817 178.350 177.584 -0.085 0.000 1.169 38 A CA 1.105 52.984 52.037 -0.262 0.000 0.724 38 A CB -0.497 18.225 19.000 -0.464 0.000 0.840 38 A HN 1.886 nan 8.150 nan 0.000 0.463 39 C N -2.096 117.231 119.300 0.045 0.000 3.239 39 C HA 0.740 5.199 4.460 -0.001 0.000 0.317 39 C C -1.214 173.838 174.990 0.103 0.000 1.310 39 C CA 0.074 59.190 59.018 0.162 0.000 1.371 39 C CB 1.114 29.055 27.740 0.334 0.000 1.714 39 C HN 1.011 nan 8.230 nan 0.000 0.473 40 A N 2.865 125.742 122.820 0.095 0.000 2.402 40 A HA 0.750 5.070 4.320 -0.001 0.000 0.291 40 A C -0.558 177.060 177.584 0.057 0.000 1.051 40 A CA -0.157 51.917 52.037 0.062 0.000 0.716 40 A CB 1.393 20.414 19.000 0.036 0.000 1.223 40 A HN 0.874 nan 8.150 nan 0.000 0.425 41 T N 3.046 117.629 114.554 0.049 0.000 2.771 41 T HA 0.564 4.913 4.350 -0.001 0.000 0.281 41 T C -0.683 174.032 174.700 0.023 0.000 0.982 41 T CA -0.175 61.946 62.100 0.036 0.000 0.978 41 T CB 0.539 69.427 68.868 0.033 0.000 0.930 41 T HN 0.365 nan 8.240 nan 0.000 0.447 42 L N 4.067 125.301 121.223 0.018 0.000 2.322 42 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 42 L C -0.281 176.594 176.870 0.008 0.000 1.014 42 L CA -0.390 54.457 54.840 0.012 0.000 0.815 42 L CB 1.332 43.399 42.059 0.013 0.000 1.247 42 L HN 0.640 nan 8.230 nan 0.000 0.421 43 I N 5.672 126.242 120.570 -0.001 0.000 2.495 43 I HA 0.332 4.501 4.170 -0.001 0.000 0.277 43 I C -2.150 173.955 176.117 -0.020 0.000 1.045 43 I CA -1.429 59.868 61.300 -0.005 0.000 1.135 43 I CB 1.721 39.715 38.000 -0.010 0.000 1.241 43 I HN 0.437 nan 8.210 nan 0.000 0.469 44 P HA 0.252 nan 4.420 nan 0.000 0.293 44 P C 0.672 177.974 177.300 0.003 0.000 1.304 44 P CA 0.046 63.151 63.100 0.008 0.000 0.767 44 P CB 0.961 32.723 31.700 0.104 0.000 1.247 45 G N -1.968 106.858 108.800 0.045 0.000 2.143 45 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.248 45 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.248 45 G C 0.353 175.218 174.900 -0.059 0.000 0.991 45 G CA 0.192 45.368 45.100 0.127 0.000 0.689 45 G HN 0.840 nan 8.290 nan 0.000 0.522 46 A N -1.035 121.603 122.820 -0.302 0.000 2.242 46 A HA 0.956 5.276 4.320 -0.001 0.000 0.304 46 A C 0.378 177.819 177.584 -0.238 0.000 1.100 46 A CA 0.560 52.468 52.037 -0.215 0.000 0.860 46 A CB 1.192 20.083 19.000 -0.182 0.000 1.168 46 A HN 0.936 nan 8.150 nan 0.000 0.503 47 T N 0.848 115.339 114.554 -0.104 0.000 3.032 47 T HA 0.553 4.903 4.350 -0.001 0.000 0.312 47 T C -0.727 173.969 174.700 -0.006 0.000 1.078 47 T CA -0.257 61.819 62.100 -0.041 0.000 1.028 47 T CB 1.311 70.182 68.868 0.005 0.000 1.091 47 T HN 1.116 nan 8.240 nan 0.000 0.457 48 S N 2.908 118.631 115.700 0.039 0.000 2.500 48 S HA 0.861 5.331 4.470 -0.001 0.000 0.301 48 S C -1.011 173.674 174.600 0.141 0.000 1.092 48 S CA -0.854 57.409 58.200 0.106 0.000 1.030 48 S CB 0.866 64.153 63.200 0.143 0.000 1.031 48 S HN 0.441 nan 8.310 nan 0.000 0.483 49 L N 3.407 124.704 121.223 0.122 0.000 2.346 49 L HA 0.813 5.153 4.340 -0.001 0.000 0.274 49 L C -0.877 176.060 176.870 0.113 0.000 1.007 49 L CA -0.529 54.303 54.840 -0.012 0.000 0.818 49 L CB 1.458 43.474 42.059 -0.072 0.000 1.284 49 L HN 0.927 nan 8.230 nan 0.000 0.424 50 Y N 0.287 120.510 120.300 -0.129 0.000 2.717 50 Y HA 0.507 5.057 4.550 -0.001 0.000 0.345 50 Y C -1.782 174.053 175.900 -0.108 0.000 1.187 50 Y CA -1.648 56.392 58.100 -0.100 0.000 1.128 50 Y CB 0.325 38.794 38.460 0.015 0.000 1.360 50 Y HN 0.308 nan 8.280 nan 0.000 0.467 51 Y N 2.057 122.493 120.300 0.227 0.000 2.309 51 Y HA 0.330 4.879 4.550 -0.001 0.000 0.327 51 Y C -0.323 175.794 175.900 0.361 0.000 1.172 51 Y CA -0.435 57.763 58.100 0.163 0.000 1.280 51 Y CB 1.178 39.699 38.460 0.101 0.000 1.234 51 Y HN 0.739 nan 8.280 nan 0.000 0.512 52 W N 5.137 126.556 121.300 0.198 0.000 2.934 52 W HA 0.269 4.929 4.660 -0.001 0.000 0.333 52 W C -0.934 175.644 176.519 0.098 0.000 1.035 52 W CA -0.883 56.559 57.345 0.161 0.000 1.256 52 W CB 1.204 30.759 29.460 0.159 0.000 1.306 52 W HN 0.820 nan 8.180 nan 0.000 0.430 53 E N 3.179 123.111 120.200 -0.447 0.000 2.389 53 E HA -0.219 4.131 4.350 -0.001 0.000 0.243 53 E C 1.028 177.577 176.600 -0.086 0.000 1.154 53 E CA 1.146 57.363 56.400 -0.305 0.000 0.723 53 E CB -1.311 28.220 29.700 -0.281 0.000 1.261 53 E HN 1.002 nan 8.360 nan 0.000 0.390 54 G N -0.289 108.488 108.800 -0.038 0.000 2.199 54 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.254 54 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.254 54 G C 0.144 175.108 174.900 0.106 0.000 0.982 54 G CA 0.768 45.870 45.100 0.003 0.000 0.632 54 G HN 0.273 nan 8.290 nan 0.000 0.529 55 K N -0.269 120.230 120.400 0.166 0.000 2.316 55 K HA 0.669 4.988 4.320 -0.001 0.000 0.251 55 K C -0.509 176.192 176.600 0.169 0.000 0.934 55 K CA -1.154 55.234 56.287 0.169 0.000 0.802 55 K CB 2.489 35.045 32.500 0.093 0.000 1.171 55 K HN 0.127 nan 8.250 nan 0.000 0.426 56 L N 3.150 124.414 121.223 0.068 0.000 2.433 56 L HA 0.102 4.442 4.340 -0.001 0.000 0.275 56 L C -0.447 176.288 176.870 -0.225 0.000 1.128 56 L CA 0.717 55.409 54.840 -0.246 0.000 0.875 56 L CB 0.044 41.937 42.059 -0.277 0.000 1.171 56 L HN 0.476 nan 8.230 nan 0.000 0.463 57 E N 4.460 124.431 120.200 -0.380 0.000 2.222 57 E HA 0.338 4.688 4.350 -0.001 0.000 0.272 57 E C -1.073 175.265 176.600 -0.437 0.000 0.982 57 E CA -0.437 55.710 56.400 -0.420 0.000 0.842 57 E CB 1.661 30.999 29.700 -0.603 0.000 1.144 57 E HN 0.593 nan 8.360 nan 0.000 0.397 58 Q N 1.824 121.472 119.800 -0.255 0.000 2.533 58 Q HA 0.179 4.519 4.340 -0.001 0.000 0.251 58 Q C -1.138 174.830 176.000 -0.054 0.000 0.966 58 Q CA -0.397 55.321 55.803 -0.142 0.000 0.714 58 Q CB 0.879 29.567 28.738 -0.083 0.000 1.284 58 Q HN 0.260 nan 8.270 nan 0.000 0.478 59 E N 1.857 122.055 120.200 -0.003 0.000 2.202 59 E HA 0.143 4.493 4.350 -0.001 0.000 0.272 59 E C -1.294 175.373 176.600 0.111 0.000 0.951 59 E CA -0.635 55.813 56.400 0.081 0.000 0.813 59 E CB 1.442 31.217 29.700 0.126 0.000 1.151 59 E HN 0.518 nan 8.360 nan 0.000 0.398 60 Y N 1.620 121.948 120.300 0.047 0.000 2.335 60 Y HA 0.200 4.750 4.550 -0.000 0.000 0.331 60 Y C -0.021 175.918 175.900 0.065 0.000 1.094 60 Y CA 0.463 58.589 58.100 0.044 0.000 1.253 60 Y CB 0.645 39.122 38.460 0.029 0.000 1.203 60 Y HN 0.389 nan 8.280 nan 0.000 0.508 61 E N 3.379 123.221 120.200 -0.596 0.000 2.458 61 E HA 0.526 4.876 4.350 -0.001 0.000 0.278 61 E C -1.692 174.663 176.600 -0.409 0.000 1.004 61 E CA -1.209 55.002 56.400 -0.315 0.000 0.823 61 E CB 2.376 32.032 29.700 -0.073 0.000 1.396 61 E HN 0.367 nan 8.360 nan 0.000 0.463 62 V N 1.686 121.503 119.914 -0.162 0.000 2.417 62 V HA 0.226 4.346 4.120 -0.001 0.000 0.291 62 V C -0.399 175.663 176.094 -0.053 0.000 1.024 62 V CA -0.749 61.489 62.300 -0.104 0.000 0.861 62 V CB 1.453 33.260 31.823 -0.027 0.000 0.985 62 V HN 0.541 nan 8.190 nan 0.000 0.436 63 Q N 4.457 124.226 119.800 -0.051 0.000 2.267 63 Q HA 0.575 4.914 4.340 -0.001 0.000 0.255 63 Q C -0.834 175.162 176.000 -0.006 0.000 0.923 63 Q CA 0.257 56.046 55.803 -0.024 0.000 0.925 63 Q CB 1.223 29.945 28.738 -0.027 0.000 1.195 63 Q HN 0.718 nan 8.270 nan 0.000 0.417 64 M N 4.744 124.348 119.600 0.006 0.000 2.311 64 M HA 0.493 4.973 4.480 -0.001 0.000 0.325 64 M C -0.889 175.420 176.300 0.016 0.000 1.061 64 M CA -0.479 54.830 55.300 0.014 0.000 0.957 64 M CB 1.597 34.211 32.600 0.023 0.000 1.646 64 M HN 0.528 nan 8.290 nan 0.000 0.434 65 I N 4.883 125.466 120.570 0.022 0.000 2.420 65 I HA 0.392 4.562 4.170 -0.001 0.000 0.282 65 I C -1.262 174.880 176.117 0.042 0.000 1.019 65 I CA -0.638 60.679 61.300 0.029 0.000 1.130 65 I CB 1.169 39.187 38.000 0.030 0.000 1.262 65 I HN 0.506 nan 8.210 nan 0.000 0.454 66 L N 6.322 127.569 121.223 0.040 0.000 2.330 66 L HA 0.550 4.890 4.340 -0.001 0.000 0.271 66 L C -0.294 176.608 176.870 0.055 0.000 1.013 66 L CA -0.546 54.321 54.840 0.045 0.000 0.816 66 L CB 1.388 43.464 42.059 0.028 0.000 1.287 66 L HN 0.369 nan 8.230 nan 0.000 0.435 67 K N 0.318 120.756 120.400 0.065 0.000 2.292 67 K HA 0.803 5.123 4.320 -0.001 0.000 0.257 67 K C -0.442 176.172 176.600 0.023 0.000 0.940 67 K CA -0.394 55.935 56.287 0.069 0.000 0.811 67 K CB 2.087 34.667 32.500 0.132 0.000 1.120 67 K HN 0.676 nan 8.250 nan 0.000 0.428 68 T N -0.213 114.355 114.554 0.024 0.000 2.630 68 T HA 0.501 4.851 4.350 -0.001 0.000 0.300 68 T C -1.359 173.364 174.700 0.039 0.000 1.261 68 T CA -0.499 61.612 62.100 0.019 0.000 1.060 68 T CB 0.949 69.839 68.868 0.036 0.000 1.670 68 T HN 0.674 nan 8.240 nan 0.000 0.473 69 T N -0.645 113.957 114.554 0.081 0.000 2.924 69 T HA 0.583 4.932 4.350 -0.001 0.000 0.291 69 T C 1.358 176.061 174.700 0.006 0.000 1.045 69 T CA -0.302 61.821 62.100 0.039 0.000 1.015 69 T CB 1.115 70.001 68.868 0.030 0.000 1.103 69 T HN 0.303 nan 8.240 nan 0.000 0.496 70 V N 1.763 121.664 119.914 -0.022 0.000 2.324 70 V HA -0.231 3.888 4.120 -0.001 0.000 0.250 70 V C 3.065 179.112 176.094 -0.078 0.000 1.060 70 V CA 2.694 64.974 62.300 -0.034 0.000 1.042 70 V CB -1.384 30.420 31.823 -0.032 0.000 0.650 70 V HN 1.098 nan 8.190 nan 0.000 0.450 71 S N -0.692 114.909 115.700 -0.166 0.000 2.419 71 S HA -0.229 4.240 4.470 -0.001 0.000 0.233 71 S C 1.652 176.040 174.600 -0.352 0.000 1.016 71 S CA 1.546 59.569 58.200 -0.295 0.000 0.974 71 S CB -0.489 62.445 63.200 -0.444 0.000 0.786 71 S HN 0.774 nan 8.310 nan 0.000 0.492 72 H N 1.458 120.514 119.070 -0.024 0.000 2.652 72 H HA 0.206 4.762 4.556 -0.001 0.000 0.274 72 H C 2.239 177.557 175.328 -0.016 0.000 1.021 72 H CA 0.698 56.732 56.048 -0.024 0.000 1.187 72 H CB -0.098 29.642 29.762 -0.036 0.000 1.505 72 H HN 0.807 nan 8.280 nan 0.000 0.530 73 Q N 0.806 120.647 119.800 0.068 0.000 2.096 73 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 73 Q C 1.959 177.981 176.000 0.036 0.000 0.982 73 Q CA 1.606 57.436 55.803 0.045 0.000 0.850 73 Q CB -0.043 28.708 28.738 0.022 0.000 0.901 73 Q HN 0.137 nan 8.270 nan 0.000 0.422 74 Q N 1.016 120.832 119.800 0.027 0.000 2.050 74 Q HA -0.066 4.274 4.340 -0.001 0.000 0.202 74 Q C 2.130 178.150 176.000 0.032 0.000 0.980 74 Q CA 2.165 57.981 55.803 0.022 0.000 0.840 74 Q CB -0.598 28.147 28.738 0.012 0.000 0.898 74 Q HN 0.529 nan 8.270 nan 0.000 0.424 75 A N -0.050 122.799 122.820 0.047 0.000 1.930 75 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 75 A C 1.994 179.606 177.584 0.048 0.000 1.175 75 A CA 1.409 53.477 52.037 0.052 0.000 0.627 75 A CB -0.798 18.247 19.000 0.074 0.000 0.815 75 A HN 0.465 nan 8.150 nan 0.000 0.443 76 L N -0.814 120.439 121.223 0.049 0.000 2.017 76 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 76 L C 2.146 179.037 176.870 0.035 0.000 1.073 76 L CA 1.703 56.563 54.840 0.034 0.000 0.745 76 L CB -0.565 41.512 42.059 0.030 0.000 0.894 76 L HN 0.256 nan 8.230 nan 0.000 0.432 77 L N -0.238 121.003 121.223 0.031 0.000 2.083 77 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 77 L C 2.516 179.403 176.870 0.029 0.000 1.083 77 L CA 1.662 56.516 54.840 0.023 0.000 0.752 77 L CB -0.841 41.227 42.059 0.014 0.000 0.899 77 L HN 0.366 nan 8.230 nan 0.000 0.433 78 E N -1.632 118.588 120.200 0.033 0.000 2.031 78 E HA -0.282 4.068 4.350 -0.001 0.000 0.193 78 E C 2.368 179.002 176.600 0.056 0.000 0.994 78 E CA 1.606 58.027 56.400 0.035 0.000 0.800 78 E CB -0.474 29.244 29.700 0.030 0.000 0.752 78 E HN 0.552 nan 8.360 nan 0.000 0.447 79 C N 0.941 120.288 119.300 0.079 0.000 2.413 79 C HA -0.152 4.307 4.460 -0.001 0.000 0.276 79 C C 2.654 177.771 174.990 0.212 0.000 1.236 79 C CA 0.777 59.888 59.018 0.155 0.000 1.735 79 C CB -1.059 26.754 27.740 0.120 0.000 2.031 79 C HN 0.363 nan 8.230 nan 0.000 0.474 80 L N 0.515 121.812 121.223 0.124 0.000 2.042 80 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 80 L C 2.737 179.690 176.870 0.138 0.000 1.076 80 L CA 2.068 56.982 54.840 0.124 0.000 0.749 80 L CB -0.715 41.383 42.059 0.065 0.000 0.893 80 L HN 0.413 nan 8.230 nan 0.000 0.432 81 K N -0.233 120.214 120.400 0.079 0.000 2.002 81 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 81 K C 2.274 178.920 176.600 0.076 0.000 1.048 81 K CA 1.726 58.049 56.287 0.059 0.000 0.930 81 K CB 0.008 32.523 32.500 0.024 0.000 0.714 81 K HN 0.143 nan 8.250 nan 0.000 0.438 82 S N 0.127 115.846 115.700 0.031 0.000 2.374 82 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 82 S C 1.679 176.205 174.600 -0.124 0.000 1.037 82 S CA 1.145 59.302 58.200 -0.072 0.000 1.024 82 S CB -0.444 62.656 63.200 -0.166 0.000 0.861 82 S HN 0.423 nan 8.310 nan 0.000 0.456 83 H N -0.662 118.430 119.070 0.037 0.000 2.535 83 H HA 0.137 4.692 4.556 -0.001 0.000 0.273 83 H C 0.646 175.976 175.328 0.003 0.000 0.983 83 H CA 0.408 56.464 56.048 0.014 0.000 1.238 83 H CB -0.221 29.542 29.762 0.002 0.000 1.412 83 H HN 0.424 nan 8.280 nan 0.000 0.562 84 H N 2.946 122.044 119.070 0.047 0.000 2.848 84 H HA 0.004 4.560 4.556 -0.000 0.000 0.341 84 H C -1.044 174.241 175.328 -0.072 0.000 1.060 84 H CA -1.336 54.686 56.048 -0.043 0.000 1.444 84 H CB 1.230 30.967 29.762 -0.042 0.000 1.446 84 H HN 0.046 nan 8.280 nan 0.000 0.583 85 P HA -0.177 nan 4.420 nan 0.000 0.218 85 P C -0.316 177.026 177.300 0.069 0.000 1.149 85 P CA 1.082 64.078 63.100 -0.173 0.000 0.817 85 P CB 0.283 31.791 31.700 -0.320 0.000 0.785 86 Y N 0.205 120.634 120.300 0.215 0.000 2.314 86 Y HA 0.146 4.695 4.550 -0.001 0.000 0.334 86 Y C 2.206 178.172 175.900 0.111 0.000 1.266 86 Y CA -0.834 57.362 58.100 0.160 0.000 1.391 86 Y CB -0.277 38.281 38.460 0.164 0.000 1.306 86 Y HN -0.124 nan 8.280 nan 0.000 0.558 87 Q N 0.648 120.585 119.800 0.228 0.000 2.049 87 Q HA -0.014 4.326 4.340 -0.001 0.000 0.198 87 Q C -0.182 175.883 176.000 0.108 0.000 0.971 87 Q CA 1.669 57.556 55.803 0.141 0.000 0.833 87 Q CB 0.074 28.889 28.738 0.128 0.000 0.896 87 Q HN 0.726 nan 8.270 nan 0.000 0.434 88 T N 3.396 118.002 114.554 0.087 0.000 3.226 88 T HA 0.377 4.727 4.350 -0.001 0.000 0.378 88 T C -2.594 172.087 174.700 -0.031 0.000 1.380 88 T CA -1.189 60.930 62.100 0.032 0.000 1.396 88 T CB 1.308 70.210 68.868 0.058 0.000 1.044 88 T HN 0.293 nan 8.240 nan 0.000 0.586 89 P HA 0.246 nan 4.420 nan 0.000 0.275 89 P C -0.243 176.951 177.300 -0.178 0.000 1.266 89 P CA -0.552 62.422 63.100 -0.210 0.000 0.793 89 P CB 1.083 32.258 31.700 -0.875 0.000 1.074 90 E N 0.597 120.701 120.200 -0.160 0.000 2.324 90 E HA 0.246 4.595 4.350 -0.001 0.000 0.271 90 E C -1.056 175.484 176.600 -0.100 0.000 1.028 90 E CA -0.183 56.152 56.400 -0.110 0.000 0.890 90 E CB -0.109 29.540 29.700 -0.086 0.000 1.004 90 E HN 0.322 nan 8.360 nan 0.000 0.431 91 L N 6.603 127.786 121.223 -0.067 0.000 2.573 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.260 91 L C -1.062 175.793 176.870 -0.024 0.000 0.997 91 L CA -0.349 54.463 54.840 -0.046 0.000 0.890 91 L CB 0.843 42.874 42.059 -0.046 0.000 1.179 91 L HN 0.543 nan 8.230 nan 0.000 0.439 92 L N 3.252 124.466 121.223 -0.016 0.000 2.381 92 L HA 0.723 5.063 4.340 -0.001 0.000 0.268 92 L C -0.698 176.174 176.870 0.002 0.000 0.997 92 L CA -1.069 53.767 54.840 -0.006 0.000 0.818 92 L CB 2.852 44.907 42.059 -0.006 0.000 1.310 92 L HN 0.115 nan 8.230 nan 0.000 0.416 93 V N 3.569 123.487 119.914 0.006 0.000 2.448 93 V HA 0.471 4.591 4.120 -0.001 0.000 0.295 93 V C -0.436 175.666 176.094 0.014 0.000 1.025 93 V CA -0.512 61.794 62.300 0.012 0.000 0.859 93 V CB 1.870 33.700 31.823 0.012 0.000 0.988 93 V HN 0.381 nan 8.190 nan 0.000 0.431 94 L N 7.768 129.002 121.223 0.019 0.000 2.334 94 L HA 0.671 5.010 4.340 -0.001 0.000 0.276 94 L C -2.215 174.671 176.870 0.026 0.000 1.014 94 L CA -1.648 53.205 54.840 0.021 0.000 0.815 94 L CB 2.122 44.194 42.059 0.022 0.000 1.268 94 L HN 0.436 nan 8.230 nan 0.000 0.428 95 P HA 0.252 nan 4.420 nan 0.000 0.282 95 P C -1.122 176.202 177.300 0.039 0.000 1.249 95 P CA -0.343 62.775 63.100 0.030 0.000 0.806 95 P CB 1.701 33.416 31.700 0.025 0.000 0.984 96 V N 2.660 122.603 119.914 0.047 0.000 2.417 96 V HA 0.244 4.364 4.120 -0.001 0.000 0.291 96 V C 1.532 177.668 176.094 0.070 0.000 1.024 96 V CA -0.057 62.280 62.300 0.061 0.000 0.861 96 V CB 1.277 33.142 31.823 0.070 0.000 0.985 96 V HN 0.758 nan 8.190 nan 0.000 0.436 97 T N -0.112 114.494 114.554 0.086 0.000 3.022 97 T HA 0.238 4.587 4.350 -0.001 0.000 0.250 97 T C 0.273 175.079 174.700 0.177 0.000 1.060 97 T CA 0.383 62.541 62.100 0.097 0.000 1.013 97 T CB -0.038 68.873 68.868 0.071 0.000 0.982 97 T HN 0.706 nan 8.240 nan 0.000 0.508 98 H N -0.939 118.153 119.070 0.038 0.000 3.060 98 H HA 0.607 5.164 4.556 0.002 0.000 0.330 98 H C -0.674 174.690 175.328 0.060 0.000 1.305 98 H CA -0.086 55.988 56.048 0.042 0.000 1.209 98 H CB 1.475 31.256 29.762 0.032 0.000 1.913 98 H HN 0.418 nan 8.280 nan 0.000 0.534 99 G N 1.488 110.018 108.800 -0.450 0.000 2.523 99 G HA2 0.342 4.302 3.960 -0.001 0.000 0.291 99 G HA3 0.342 4.302 3.960 -0.001 0.000 0.291 99 G C -1.481 173.238 174.900 -0.301 0.000 1.450 99 G CA -0.733 44.202 45.100 -0.275 0.000 0.790 99 G HN 0.717 nan 8.290 nan 0.000 0.496 100 D N -0.370 119.965 120.400 -0.109 0.000 2.493 100 D HA 0.319 4.959 4.640 -0.001 0.000 0.240 100 D C 1.744 178.068 176.300 0.041 0.000 1.142 100 D CA 0.757 54.736 54.000 -0.035 0.000 0.872 100 D CB 0.956 41.772 40.800 0.025 0.000 1.173 100 D HN 0.208 nan 8.370 nan 0.000 0.467 101 T N 2.623 117.196 114.554 0.032 0.000 2.684 101 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 101 T C 1.078 175.825 174.700 0.079 0.000 1.036 101 T CA 1.354 63.487 62.100 0.056 0.000 1.148 101 T CB -0.190 68.711 68.868 0.054 0.000 0.863 101 T HN 0.509 nan 8.240 nan 0.000 0.436 102 D N -0.099 120.354 120.400 0.089 0.000 2.144 102 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 102 D C 1.773 178.175 176.300 0.171 0.000 0.984 102 D CA 0.995 55.059 54.000 0.108 0.000 0.834 102 D CB -0.358 40.492 40.800 0.083 0.000 0.955 102 D HN 0.422 nan 8.370 nan 0.000 0.465 103 Y N 1.438 121.777 120.300 0.065 0.000 2.242 103 Y HA -0.066 4.483 4.550 -0.001 0.000 0.291 103 Y C 2.201 178.221 175.900 0.200 0.000 1.137 103 Y CA 0.916 59.090 58.100 0.123 0.000 1.181 103 Y CB -0.325 38.164 38.460 0.048 0.000 0.989 103 Y HN -0.106 nan 8.280 nan 0.000 0.527 104 L N -0.492 120.772 121.223 0.068 0.000 2.093 104 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 104 L C 2.677 179.524 176.870 -0.039 0.000 1.085 104 L CA 1.620 56.448 54.840 -0.020 0.000 0.755 104 L CB -0.772 41.309 42.059 0.037 0.000 0.904 104 L HN 0.346 nan 8.230 nan 0.000 0.435 105 S N -1.121 114.590 115.700 0.019 0.000 2.395 105 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 105 S C 1.699 176.303 174.600 0.006 0.000 1.027 105 S CA 0.402 58.609 58.200 0.011 0.000 0.965 105 S CB -0.820 62.403 63.200 0.038 0.000 0.812 105 S HN 0.585 nan 8.310 nan 0.000 0.482 106 W N 2.292 123.518 121.300 -0.124 0.000 2.335 106 W HA -0.017 4.642 4.660 -0.001 0.000 0.311 106 W C 1.938 178.351 176.519 -0.176 0.000 1.213 106 W CA 1.221 58.490 57.345 -0.127 0.000 1.274 106 W CB -0.618 28.768 29.460 -0.123 0.000 1.148 106 W HN 0.340 nan 8.180 nan 0.000 0.498 107 L N 1.217 122.230 121.223 -0.350 0.000 2.017 107 L HA -0.270 4.069 4.340 -0.001 0.000 0.208 107 L C 2.369 178.981 176.870 -0.429 0.000 1.073 107 L CA 2.131 56.616 54.840 -0.592 0.000 0.745 107 L CB -0.874 40.940 42.059 -0.409 0.000 0.894 107 L HN 0.029 nan 8.230 nan 0.000 0.432 108 N N 0.106 118.659 118.700 -0.245 0.000 2.142 108 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 108 N C 1.737 177.140 175.510 -0.177 0.000 1.023 108 N CA 1.426 54.386 53.050 -0.151 0.000 0.852 108 N CB -0.196 38.244 38.487 -0.078 0.000 0.998 108 N HN 0.469 nan 8.380 nan 0.000 0.424 109 A N 0.218 122.913 122.820 -0.208 0.000 2.178 109 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 109 A C 2.165 179.585 177.584 -0.273 0.000 1.157 109 A CA 1.088 53.012 52.037 -0.188 0.000 0.689 109 A CB -0.169 18.750 19.000 -0.135 0.000 0.787 109 A HN 0.186 nan 8.150 nan 0.000 0.465 110 S N -0.877 114.564 115.700 -0.432 0.000 2.524 110 S HA 0.321 4.790 4.470 -0.001 0.000 0.216 110 S C 0.659 175.060 174.600 -0.331 0.000 0.987 110 S CA -0.161 57.761 58.200 -0.463 0.000 0.909 110 S CB -0.122 62.599 63.200 -0.799 0.000 0.781 110 S HN 0.464 nan 8.310 nan 0.000 0.521 111 L N 0.000 121.054 121.223 -0.281 0.000 2.949 111 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 111 L CA 0.000 54.656 54.840 -0.307 0.000 0.813 111 L CB 0.000 41.877 42.059 -0.303 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502