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 3gsd_1_I DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.918 175.900 0.030 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 15 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 16 S N 0.849 116.621 115.700 0.120 0.000 2.633 16 S HA 0.145 4.615 4.470 -0.000 0.000 0.257 16 S C 0.847 175.516 174.600 0.116 0.000 1.265 16 S CA 0.252 58.510 58.200 0.097 0.000 0.980 16 S CB 0.625 63.868 63.200 0.072 0.000 1.017 16 S HN 0.754 nan 8.310 nan 0.000 0.577 17 N N 0.027 118.780 118.700 0.088 0.000 2.280 17 N HA 0.217 4.956 4.740 -0.000 0.000 0.192 17 N C 0.242 175.802 175.510 0.083 0.000 1.109 17 N CA 0.172 53.271 53.050 0.081 0.000 0.855 17 N CB -0.669 37.854 38.487 0.060 0.000 0.974 17 N HN 0.764 nan 8.380 nan 0.000 0.482 18 A N 1.084 123.959 122.820 0.091 0.000 2.386 18 A HA 0.576 4.896 4.320 -0.000 0.000 0.248 18 A C 0.407 178.056 177.584 0.108 0.000 1.082 18 A CA -0.524 51.572 52.037 0.098 0.000 0.789 18 A CB -0.023 19.050 19.000 0.121 0.000 1.025 18 A HN 0.501 nan 8.150 nan 0.000 0.490 19 I N -2.141 118.494 120.570 0.108 0.000 3.095 19 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 19 I C -1.278 174.913 176.117 0.124 0.000 1.196 19 I CA -1.159 60.208 61.300 0.110 0.000 0.985 19 I CB 2.269 40.325 38.000 0.094 0.000 1.250 19 I HN 0.259 nan 8.210 nan 0.000 0.446 20 V N 3.889 123.877 119.914 0.123 0.000 2.443 20 V HA 0.388 4.507 4.120 -0.000 0.000 0.293 20 V C -0.207 175.973 176.094 0.143 0.000 1.021 20 V CA -0.603 61.780 62.300 0.138 0.000 0.848 20 V CB 1.691 33.584 31.823 0.118 0.000 0.998 20 V HN 0.542 nan 8.190 nan 0.000 0.424 21 V N 6.454 126.484 119.914 0.192 0.000 2.383 21 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 21 V C 0.087 176.331 176.094 0.249 0.000 1.036 21 V CA -0.459 61.952 62.300 0.185 0.000 0.889 21 V CB 1.507 33.414 31.823 0.139 0.000 0.985 21 V HN 0.619 nan 8.190 nan 0.000 0.459 22 L N 4.560 125.886 121.223 0.172 0.000 2.312 22 L HA 0.644 4.983 4.340 -0.000 0.000 0.281 22 L C -0.131 176.848 176.870 0.181 0.000 1.070 22 L CA -0.040 54.901 54.840 0.168 0.000 0.805 22 L CB 1.365 43.490 42.059 0.110 0.000 1.174 22 L HN 0.761 nan 8.230 nan 0.000 0.434 23 C N 1.915 121.346 119.300 0.219 0.000 3.239 23 C HA 0.715 5.175 4.460 -0.000 0.000 0.329 23 C C -0.089 175.027 174.990 0.210 0.000 1.252 23 C CA -0.264 58.886 59.018 0.221 0.000 1.323 23 C CB 1.827 29.782 27.740 0.359 0.000 1.663 23 C HN 0.955 nan 8.230 nan 0.000 0.487 24 T N 1.814 116.491 114.554 0.205 0.000 2.924 24 T HA 0.905 5.255 4.350 -0.000 0.000 0.291 24 T C -0.449 174.393 174.700 0.236 0.000 1.045 24 T CA -0.151 62.070 62.100 0.202 0.000 1.015 24 T CB 1.813 70.791 68.868 0.183 0.000 1.103 24 T HN 1.834 nan 8.240 nan 0.000 0.496 25 A N 2.186 125.064 122.820 0.097 0.000 2.469 25 A HA 0.840 5.160 4.320 -0.000 0.000 0.299 25 A C -2.165 175.380 177.584 -0.064 0.000 1.098 25 A CA -2.081 49.877 52.037 -0.133 0.000 0.737 25 A CB 1.374 20.278 19.000 -0.160 0.000 1.312 25 A HN 0.607 nan 8.150 nan 0.000 0.414 26 P HA 0.016 nan 4.420 nan 0.000 0.223 26 P C -0.339 176.990 177.300 0.048 0.000 1.151 26 P CA 1.564 64.703 63.100 0.065 0.000 0.787 26 P CB -0.112 31.631 31.700 0.072 0.000 0.788 27 D N -3.154 117.236 120.400 -0.018 0.000 2.671 27 D HA 0.103 4.743 4.640 -0.000 0.000 0.273 27 D C 0.604 176.884 176.300 -0.034 0.000 1.264 27 D CA -0.811 53.183 54.000 -0.010 0.000 0.788 27 D CB 0.245 41.040 40.800 -0.008 0.000 1.324 27 D HN -0.261 nan 8.370 nan 0.000 0.424 28 E N -0.176 120.007 120.200 -0.028 0.000 2.077 28 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 28 E C 1.933 178.510 176.600 -0.038 0.000 0.989 28 E CA 1.418 57.798 56.400 -0.034 0.000 0.800 28 E CB -0.174 29.507 29.700 -0.031 0.000 0.746 28 E HN 0.517 nan 8.360 nan 0.000 0.452 29 A N 1.608 124.406 122.820 -0.036 0.000 1.865 29 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 29 A C 2.387 179.943 177.584 -0.047 0.000 1.191 29 A CA 2.353 54.369 52.037 -0.035 0.000 0.623 29 A CB -0.775 18.207 19.000 -0.029 0.000 0.826 29 A HN 0.359 nan 8.150 nan 0.000 0.444 30 S N -0.104 115.554 115.700 -0.070 0.000 2.406 30 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 30 S C 2.069 176.605 174.600 -0.107 0.000 1.020 30 S CA 1.213 59.349 58.200 -0.107 0.000 0.965 30 S CB -0.606 62.488 63.200 -0.177 0.000 0.798 30 S HN 0.905 nan 8.310 nan 0.000 0.488 31 A N 1.741 124.507 122.820 -0.089 0.000 1.902 31 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 31 A C 2.343 179.906 177.584 -0.036 0.000 1.181 31 A CA 1.503 53.504 52.037 -0.060 0.000 0.623 31 A CB -0.785 18.184 19.000 -0.051 0.000 0.818 31 A HN 0.639 nan 8.150 nan 0.000 0.443 32 Q N -0.405 119.373 119.800 -0.036 0.000 2.046 32 Q HA -0.150 4.189 4.340 -0.000 0.000 0.200 32 Q C 1.923 177.920 176.000 -0.005 0.000 0.975 32 Q CA 1.397 57.185 55.803 -0.025 0.000 0.836 32 Q CB -0.218 28.505 28.738 -0.025 0.000 0.896 32 Q HN 0.607 nan 8.270 nan 0.000 0.428 33 N N 0.811 119.508 118.700 -0.006 0.000 2.069 33 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 33 N C 1.697 177.234 175.510 0.044 0.000 1.031 33 N CA 0.896 53.953 53.050 0.011 0.000 0.852 33 N CB -0.368 38.120 38.487 0.000 0.000 1.018 33 N HN 0.133 nan 8.380 nan 0.000 0.423 34 L N 0.991 122.246 121.223 0.053 0.000 2.017 34 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 34 L C 2.072 179.057 176.870 0.192 0.000 1.073 34 L CA 1.711 56.634 54.840 0.138 0.000 0.745 34 L CB -1.026 41.118 42.059 0.142 0.000 0.894 34 L HN 0.143 nan 8.230 nan 0.000 0.432 35 A N -0.300 122.598 122.820 0.130 0.000 1.883 35 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 35 A C 2.478 180.100 177.584 0.063 0.000 1.186 35 A CA 2.173 54.265 52.037 0.092 0.000 0.624 35 A CB -1.355 17.622 19.000 -0.039 0.000 0.822 35 A HN 0.606 nan 8.150 nan 0.000 0.444 36 A N -0.893 121.946 122.820 0.033 0.000 1.908 36 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 36 A C 2.148 179.731 177.584 -0.001 0.000 1.181 36 A CA 1.809 53.853 52.037 0.012 0.000 0.627 36 A CB -0.607 18.398 19.000 0.009 0.000 0.818 36 A HN 0.682 nan 8.150 nan 0.000 0.445 37 Q N -0.713 119.100 119.800 0.021 0.000 2.046 37 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 37 Q C 2.184 178.067 176.000 -0.194 0.000 0.975 37 Q CA 1.608 57.401 55.803 -0.016 0.000 0.836 37 Q CB -0.360 28.446 28.738 0.113 0.000 0.896 37 Q HN 0.472 nan 8.270 nan 0.000 0.428 38 V N 1.220 121.054 119.914 -0.134 0.000 2.332 38 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 38 V C 2.183 178.173 176.094 -0.174 0.000 1.055 38 V CA 1.597 63.752 62.300 -0.242 0.000 1.038 38 V CB -0.457 31.413 31.823 0.077 0.000 0.651 38 V HN 0.334 nan 8.190 nan 0.000 0.450 39 L N 0.116 121.297 121.223 -0.069 0.000 2.093 39 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 39 L C 2.623 179.431 176.870 -0.104 0.000 1.085 39 L CA 1.663 56.461 54.840 -0.069 0.000 0.755 39 L CB -1.072 40.973 42.059 -0.024 0.000 0.904 39 L HN 0.455 nan 8.230 nan 0.000 0.435 40 G N -0.746 107.990 108.800 -0.106 0.000 2.432 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 40 G C 1.409 176.226 174.900 -0.139 0.000 1.135 40 G CA 0.291 45.331 45.100 -0.100 0.000 0.767 40 G HN 0.272 nan 8.290 nan 0.000 0.550 41 E N 0.441 120.504 120.200 -0.228 0.000 2.511 41 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 41 E C 0.563 177.046 176.600 -0.195 0.000 1.066 41 E CA 0.110 56.357 56.400 -0.256 0.000 0.871 41 E CB -0.023 29.372 29.700 -0.509 0.000 0.863 41 E HN 0.445 nan 8.360 nan 0.000 0.520 42 K N 0.084 120.374 120.400 -0.183 0.000 3.071 42 K HA -0.183 4.137 4.320 -0.000 0.000 0.265 42 K C 0.640 177.107 176.600 -0.222 0.000 1.060 42 K CA 0.185 56.359 56.287 -0.189 0.000 0.767 42 K CB -1.720 30.679 32.500 -0.167 0.000 1.241 42 K HN 0.172 nan 8.250 nan 0.000 0.486 43 L N -0.845 120.259 121.223 -0.198 0.000 2.607 43 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 43 L C 0.716 177.517 176.870 -0.115 0.000 1.123 43 L CA 0.166 54.915 54.840 -0.151 0.000 0.890 43 L CB 0.473 42.442 42.059 -0.149 0.000 1.103 43 L HN 0.365 nan 8.230 nan 0.000 0.468 44 A N -1.135 121.621 122.820 -0.106 0.000 2.594 44 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 44 A C 0.199 177.716 177.584 -0.112 0.000 1.071 44 A CA 0.120 52.138 52.037 -0.031 0.000 0.685 44 A CB 1.250 20.363 19.000 0.188 0.000 1.285 44 A HN -0.031 nan 8.150 nan 0.000 0.405 45 A N -0.403 122.333 122.820 -0.140 0.000 1.943 45 A HA 0.447 4.767 4.320 -0.000 0.000 0.213 45 A C 0.908 178.484 177.584 -0.014 0.000 1.181 45 A CA 1.268 53.136 52.037 -0.281 0.000 0.653 45 A CB -0.497 18.164 19.000 -0.565 0.000 0.833 45 A HN 1.984 nan 8.150 nan 0.000 0.451 46 C N -0.699 118.669 119.300 0.112 0.000 2.891 46 C HA 0.624 5.084 4.460 -0.000 0.000 0.342 46 C C -1.590 173.439 174.990 0.064 0.000 1.126 46 C CA -0.630 58.495 59.018 0.178 0.000 1.322 46 C CB 0.981 28.924 27.740 0.339 0.000 1.763 46 C HN 0.292 nan 8.230 nan 0.000 0.491 47 V N 5.222 125.117 119.914 -0.032 0.000 2.444 47 V HA 0.558 4.678 4.120 -0.000 0.000 0.294 47 V C 0.178 176.165 176.094 -0.177 0.000 1.022 47 V CA -0.138 62.021 62.300 -0.236 0.000 0.850 47 V CB 1.864 33.446 31.823 -0.402 0.000 0.992 47 V HN 0.937 nan 8.190 nan 0.000 0.426 48 T N 6.352 120.800 114.554 -0.177 0.000 2.771 48 T HA 0.679 5.029 4.350 -0.000 0.000 0.281 48 T C -0.589 174.034 174.700 -0.128 0.000 0.982 48 T CA -0.352 61.683 62.100 -0.108 0.000 0.978 48 T CB 1.193 70.030 68.868 -0.053 0.000 0.930 48 T HN 0.225 nan 8.240 nan 0.000 0.447 49 L N 3.865 125.031 121.223 -0.094 0.000 2.307 49 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 49 L C -0.347 176.500 176.870 -0.039 0.000 1.023 49 L CA -0.303 54.493 54.840 -0.073 0.000 0.810 49 L CB 1.252 43.270 42.059 -0.068 0.000 1.231 49 L HN 0.554 nan 8.230 nan 0.000 0.423 50 L N 5.716 126.928 121.223 -0.019 0.000 2.387 50 L HA 0.451 4.791 4.340 -0.000 0.000 0.259 50 L C -2.199 174.676 176.870 0.010 0.000 1.050 50 L CA -1.546 53.292 54.840 -0.003 0.000 0.922 50 L CB 0.999 43.063 42.059 0.008 0.000 1.280 50 L HN 0.393 nan 8.230 nan 0.000 0.449 51 P HA 0.228 nan 4.420 nan 0.000 0.276 51 P C 0.809 178.117 177.300 0.013 0.000 1.261 51 P CA 0.129 63.232 63.100 0.005 0.000 0.800 51 P CB 1.179 32.869 31.700 -0.016 0.000 1.066 52 G N -1.270 107.539 108.800 0.015 0.000 2.143 52 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.248 52 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.248 52 G C 0.404 175.372 174.900 0.112 0.000 0.991 52 G CA 0.152 45.261 45.100 0.015 0.000 0.689 52 G HN 0.850 nan 8.290 nan 0.000 0.522 53 A N -0.722 122.176 122.820 0.130 0.000 2.287 53 A HA 0.805 5.125 4.320 -0.000 0.000 0.273 53 A C 0.529 178.240 177.584 0.211 0.000 1.091 53 A CA 0.857 52.980 52.037 0.142 0.000 0.817 53 A CB 0.800 19.863 19.000 0.105 0.000 1.069 53 A HN 0.760 nan 8.150 nan 0.000 0.492 54 T N 1.399 116.038 114.554 0.142 0.000 2.812 54 T HA 0.534 4.884 4.350 -0.000 0.000 0.282 54 T C -0.469 174.271 174.700 0.067 0.000 0.990 54 T CA -0.174 61.969 62.100 0.072 0.000 0.960 54 T CB 1.150 70.018 68.868 0.000 0.000 0.948 54 T HN 0.529 nan 8.240 nan 0.000 0.438 55 S N 2.926 118.679 115.700 0.088 0.000 2.454 55 S HA 0.665 5.135 4.470 -0.000 0.000 0.306 55 S C -0.809 173.892 174.600 0.168 0.000 1.100 55 S CA -0.687 57.606 58.200 0.155 0.000 1.087 55 S CB 0.672 63.993 63.200 0.202 0.000 1.019 55 S HN 0.403 nan 8.310 nan 0.000 0.480 56 L N 4.282 125.583 121.223 0.130 0.000 2.329 56 L HA 0.739 5.079 4.340 -0.000 0.000 0.279 56 L C -0.729 176.217 176.870 0.126 0.000 1.014 56 L CA -0.475 54.352 54.840 -0.021 0.000 0.814 56 L CB 0.759 42.773 42.059 -0.074 0.000 1.257 56 L HN 0.788 nan 8.230 nan 0.000 0.424 57 Y N 0.231 120.493 120.300 -0.062 0.000 2.702 57 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 57 Y C -1.723 174.161 175.900 -0.027 0.000 1.203 57 Y CA -1.614 56.498 58.100 0.020 0.000 1.072 57 Y CB 0.597 39.098 38.460 0.068 0.000 1.327 57 Y HN 0.313 nan 8.280 nan 0.000 0.456 58 Y N 2.119 122.544 120.300 0.209 0.000 2.313 58 Y HA 0.275 4.825 4.550 -0.000 0.000 0.332 58 Y C -0.503 175.617 175.900 0.367 0.000 1.071 58 Y CA -0.337 57.855 58.100 0.153 0.000 1.169 58 Y CB 1.213 39.721 38.460 0.080 0.000 1.192 58 Y HN 0.713 nan 8.280 nan 0.000 0.487 59 W N 5.997 127.408 121.300 0.184 0.000 2.587 59 W HA 0.295 4.955 4.660 0.000 0.000 0.324 59 W C -0.764 175.825 176.519 0.116 0.000 1.008 59 W CA -0.931 56.526 57.345 0.187 0.000 1.265 59 W CB 1.172 30.774 29.460 0.238 0.000 1.328 59 W HN 0.786 nan 8.180 nan 0.000 0.432 60 E N 3.245 123.199 120.200 -0.409 0.000 2.320 60 E HA -0.221 4.129 4.350 -0.000 0.000 0.234 60 E C 0.994 177.561 176.600 -0.055 0.000 1.183 60 E CA 1.020 57.248 56.400 -0.287 0.000 0.713 60 E CB -1.298 28.229 29.700 -0.289 0.000 1.226 60 E HN 0.980 nan 8.360 nan 0.000 0.382 61 G N -0.467 108.349 108.800 0.026 0.000 2.162 61 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 61 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 61 G C 0.043 175.085 174.900 0.236 0.000 0.976 61 G CA 0.804 45.965 45.100 0.101 0.000 0.655 61 G HN 0.122 nan 8.290 nan 0.000 0.533 62 K N -0.324 120.213 120.400 0.227 0.000 2.324 62 K HA 0.590 4.910 4.320 -0.000 0.000 0.253 62 K C -0.447 176.072 176.600 -0.134 0.000 0.932 62 K CA -1.252 55.100 56.287 0.108 0.000 0.799 62 K CB 2.184 34.712 32.500 0.047 0.000 1.154 62 K HN 0.233 nan 8.250 nan 0.000 0.425 63 L N 3.628 124.586 121.223 -0.442 0.000 2.385 63 L HA 0.138 4.478 4.340 -0.000 0.000 0.281 63 L C -0.107 176.456 176.870 -0.511 0.000 1.106 63 L CA 0.583 54.916 54.840 -0.844 0.000 0.856 63 L CB 0.097 41.647 42.059 -0.848 0.000 1.186 63 L HN 0.355 nan 8.230 nan 0.000 0.453 64 E N 4.471 124.294 120.200 -0.628 0.000 2.248 64 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 64 E C -1.013 175.214 176.600 -0.622 0.000 1.008 64 E CA -0.393 55.636 56.400 -0.617 0.000 0.856 64 E CB 1.671 30.878 29.700 -0.822 0.000 1.120 64 E HN 0.590 nan 8.360 nan 0.000 0.397 65 Q N 1.978 121.539 119.800 -0.398 0.000 2.414 65 Q HA 0.210 4.550 4.340 -0.000 0.000 0.256 65 Q C -1.205 174.641 176.000 -0.255 0.000 0.974 65 Q CA -0.381 55.246 55.803 -0.294 0.000 0.723 65 Q CB 0.936 29.529 28.738 -0.242 0.000 1.281 65 Q HN 0.280 nan 8.270 nan 0.000 0.470 66 E N 2.401 122.504 120.200 -0.163 0.000 2.288 66 E HA 0.266 4.616 4.350 -0.000 0.000 0.268 66 E C -1.219 175.330 176.600 -0.085 0.000 0.885 66 E CA -0.686 55.649 56.400 -0.108 0.000 0.767 66 E CB 1.452 31.195 29.700 0.071 0.000 1.220 66 E HN 0.521 nan 8.360 nan 0.000 0.427 67 Y N 0.884 121.222 120.300 0.063 0.000 2.359 67 Y HA 0.202 4.752 4.550 -0.000 0.000 0.330 67 Y C 1.089 177.039 175.900 0.083 0.000 1.143 67 Y CA 0.471 58.607 58.100 0.060 0.000 1.318 67 Y CB 0.927 39.411 38.460 0.039 0.000 1.234 67 Y HN 0.265 nan 8.280 nan 0.000 0.522 68 E N 0.759 121.109 120.200 0.250 0.000 2.449 68 E HA 0.512 4.862 4.350 -0.000 0.000 0.278 68 E C -1.648 175.030 176.600 0.130 0.000 0.992 68 E CA -1.044 55.464 56.400 0.181 0.000 0.807 68 E CB 2.623 32.431 29.700 0.179 0.000 1.350 68 E HN 0.216 nan 8.360 nan 0.000 0.462 69 V N 1.801 121.771 119.914 0.093 0.000 2.398 69 V HA 0.207 4.326 4.120 -0.000 0.000 0.286 69 V C -0.404 175.730 176.094 0.067 0.000 1.026 69 V CA -0.609 61.725 62.300 0.057 0.000 0.868 69 V CB 1.441 33.275 31.823 0.019 0.000 0.982 69 V HN 0.535 nan 8.190 nan 0.000 0.443 70 Q N 4.147 123.981 119.800 0.057 0.000 2.296 70 Q HA 0.574 4.914 4.340 -0.000 0.000 0.257 70 Q C -1.352 174.668 176.000 0.032 0.000 0.942 70 Q CA -0.026 55.814 55.803 0.061 0.000 0.939 70 Q CB 1.199 29.972 28.738 0.058 0.000 1.198 70 Q HN 0.618 nan 8.270 nan 0.000 0.429 71 L N 4.283 125.535 121.223 0.048 0.000 2.334 71 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 71 L C -0.778 176.089 176.870 -0.005 0.000 1.036 71 L CA -0.361 54.458 54.840 -0.034 0.000 0.807 71 L CB 1.436 43.450 42.059 -0.075 0.000 1.231 71 L HN 0.623 nan 8.230 nan 0.000 0.438 72 L N 2.959 124.117 121.223 -0.109 0.000 2.345 72 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 72 L C -1.120 175.688 176.870 -0.102 0.000 0.999 72 L CA -0.248 54.584 54.840 -0.015 0.000 0.849 72 L CB 0.843 42.904 42.059 0.003 0.000 1.220 72 L HN 0.366 nan 8.230 nan 0.000 0.422 73 F N 2.357 122.344 119.950 0.062 0.000 2.391 73 F HA 0.346 4.873 4.527 -0.000 0.000 0.359 73 F C 0.529 176.368 175.800 0.065 0.000 1.122 73 F CA -0.506 57.529 58.000 0.058 0.000 1.120 73 F CB 1.165 40.196 39.000 0.051 0.000 1.142 73 F HN 0.289 nan 8.300 nan 0.000 0.483 74 K N 2.869 123.392 120.400 0.206 0.000 2.264 74 K HA 0.530 4.849 4.320 -0.000 0.000 0.277 74 K C -0.177 176.500 176.600 0.129 0.000 1.067 74 K CA -0.300 56.097 56.287 0.183 0.000 0.900 74 K CB 1.639 34.276 32.500 0.228 0.000 1.124 74 K HN 0.610 nan 8.250 nan 0.000 0.469 75 S N 2.067 117.830 115.700 0.106 0.000 3.121 75 S HA 0.468 4.938 4.470 -0.000 0.000 0.324 75 S C -1.691 172.937 174.600 0.047 0.000 1.192 75 S CA -0.750 57.472 58.200 0.038 0.000 0.937 75 S CB 0.727 63.958 63.200 0.053 0.000 1.336 75 S HN 0.777 nan 8.310 nan 0.000 0.664 76 N N -0.948 117.787 118.700 0.058 0.000 2.571 76 N HA 0.313 5.053 4.740 -0.000 0.000 0.273 76 N C 0.500 176.071 175.510 0.101 0.000 1.340 76 N CA 0.103 53.203 53.050 0.083 0.000 0.789 76 N CB 0.253 38.784 38.487 0.073 0.000 1.514 76 N HN 0.549 nan 8.380 nan 0.000 0.499 77 T N -3.492 111.108 114.554 0.076 0.000 2.833 77 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 77 T C 0.698 175.412 174.700 0.024 0.000 1.054 77 T CA 1.455 63.584 62.100 0.049 0.000 1.135 77 T CB -0.519 68.371 68.868 0.037 0.000 0.869 77 T HN 0.426 nan 8.240 nan 0.000 0.466 78 D N 1.331 121.746 120.400 0.024 0.000 2.221 78 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 78 D C 1.219 177.355 176.300 -0.273 0.000 0.982 78 D CA 1.163 55.103 54.000 -0.101 0.000 0.857 78 D CB -0.275 40.463 40.800 -0.103 0.000 0.934 78 D HN 0.670 nan 8.370 nan 0.000 0.475 79 H N -1.064 117.993 119.070 -0.023 0.000 2.592 79 H HA 0.215 4.771 4.556 -0.000 0.000 0.279 79 H C 1.493 176.807 175.328 -0.023 0.000 1.089 79 H CA -0.168 55.862 56.048 -0.029 0.000 1.150 79 H CB 0.431 30.166 29.762 -0.046 0.000 1.575 79 H HN 0.055 nan 8.280 nan 0.000 0.547 80 Q N 0.759 120.595 119.800 0.061 0.000 2.061 80 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 80 Q C 1.367 177.377 176.000 0.017 0.000 0.984 80 Q CA 1.482 57.307 55.803 0.037 0.000 0.846 80 Q CB 0.320 29.075 28.738 0.028 0.000 0.902 80 Q HN 0.396 nan 8.270 nan 0.000 0.421 81 Q N -0.156 119.647 119.800 0.005 0.000 2.084 81 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 81 Q C 2.026 178.036 176.000 0.017 0.000 0.978 81 Q CA 1.509 57.314 55.803 0.004 0.000 0.844 81 Q CB -0.508 28.226 28.738 -0.007 0.000 0.898 81 Q HN 0.496 nan 8.270 nan 0.000 0.426 82 A N 0.933 123.767 122.820 0.023 0.000 1.902 82 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 82 A C 2.158 179.784 177.584 0.070 0.000 1.181 82 A CA 1.353 53.421 52.037 0.051 0.000 0.623 82 A CB -0.656 18.373 19.000 0.048 0.000 0.818 82 A HN 0.323 nan 8.150 nan 0.000 0.443 83 L N -0.101 121.145 121.223 0.037 0.000 2.017 83 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 83 L C 2.292 179.148 176.870 -0.023 0.000 1.073 83 L CA 1.763 56.596 54.840 -0.012 0.000 0.745 83 L CB -0.553 41.477 42.059 -0.049 0.000 0.894 83 L HN 0.401 nan 8.230 nan 0.000 0.432 84 L N -1.083 120.127 121.223 -0.021 0.000 2.042 84 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 84 L C 2.351 179.225 176.870 0.007 0.000 1.076 84 L CA 1.848 56.671 54.840 -0.028 0.000 0.749 84 L CB -1.150 40.899 42.059 -0.017 0.000 0.893 84 L HN 0.309 nan 8.230 nan 0.000 0.432 85 T N -1.518 113.059 114.554 0.039 0.000 2.777 85 T HA -0.235 4.114 4.350 -0.000 0.000 0.266 85 T C 1.689 176.442 174.700 0.087 0.000 1.040 85 T CA 1.284 63.413 62.100 0.049 0.000 1.141 85 T CB -0.366 68.534 68.868 0.052 0.000 0.868 85 T HN 0.286 nan 8.240 nan 0.000 0.444 86 Y N 1.557 121.877 120.300 0.034 0.000 2.114 86 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 86 Y C 2.077 178.074 175.900 0.163 0.000 1.143 86 Y CA 1.139 59.303 58.100 0.108 0.000 1.135 86 Y CB -0.390 38.070 38.460 0.000 0.000 0.980 86 Y HN 0.132 nan 8.280 nan 0.000 0.499 87 I N 0.098 120.784 120.570 0.192 0.000 2.163 87 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 87 I C 2.399 178.562 176.117 0.077 0.000 1.085 87 I CA 1.678 63.047 61.300 0.115 0.000 1.347 87 I CB -0.469 37.496 38.000 -0.058 0.000 1.044 87 I HN 0.112 nan 8.210 nan 0.000 0.408 88 K N 1.321 121.730 120.400 0.015 0.000 2.074 88 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 88 K C 2.011 178.585 176.600 -0.042 0.000 1.048 88 K CA 1.795 58.073 56.287 -0.014 0.000 0.926 88 K CB -0.260 32.227 32.500 -0.022 0.000 0.713 88 K HN 0.395 nan 8.250 nan 0.000 0.444 89 Q N -1.434 118.301 119.800 -0.109 0.000 2.378 89 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 89 Q C 0.277 175.939 176.000 -0.564 0.000 0.954 89 Q CA 0.879 56.496 55.803 -0.309 0.000 0.901 89 Q CB 0.213 28.716 28.738 -0.391 0.000 0.981 89 Q HN 0.510 nan 8.270 nan 0.000 0.483 90 H N -0.973 117.975 119.070 -0.203 0.000 2.505 90 H HA 0.224 4.780 4.556 -0.000 0.000 0.260 90 H C -0.850 174.457 175.328 -0.035 0.000 1.168 90 H CA -0.218 55.729 56.048 -0.169 0.000 0.945 90 H CB 0.279 29.851 29.762 -0.316 0.000 1.800 90 H HN 0.072 nan 8.280 nan 0.000 0.586 91 H N 0.886 119.937 119.070 -0.033 0.000 2.529 91 H HA 0.164 4.720 4.556 -0.000 0.000 0.348 91 H C -1.641 173.647 175.328 -0.066 0.000 1.152 91 H CA -2.245 53.779 56.048 -0.041 0.000 1.202 91 H CB 2.408 32.151 29.762 -0.033 0.000 1.562 91 H HN 0.117 nan 8.280 nan 0.000 0.515 92 P HA -0.093 nan 4.420 nan 0.000 0.220 92 P C -0.174 177.223 177.300 0.162 0.000 1.148 92 P CA 1.030 64.074 63.100 -0.094 0.000 0.803 92 P CB 0.138 31.675 31.700 -0.272 0.000 0.782 93 Y N -0.027 120.485 120.300 0.352 0.000 2.307 93 Y HA 0.203 4.753 4.550 0.000 0.000 0.324 93 Y C 2.167 178.107 175.900 0.065 0.000 1.238 93 Y CA -1.222 56.961 58.100 0.140 0.000 1.280 93 Y CB 0.027 38.508 38.460 0.035 0.000 1.248 93 Y HN -0.070 nan 8.280 nan 0.000 0.508 94 Q N 0.464 120.377 119.800 0.188 0.000 2.123 94 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 94 Q C -0.392 175.656 176.000 0.080 0.000 0.966 94 Q CA 1.383 57.253 55.803 0.111 0.000 0.845 94 Q CB 0.243 29.046 28.738 0.108 0.000 0.907 94 Q HN 0.783 nan 8.270 nan 0.000 0.439 95 T N 3.689 118.283 114.554 0.067 0.000 3.327 95 T HA 0.364 4.714 4.350 -0.000 0.000 0.373 95 T C -2.616 172.064 174.700 -0.034 0.000 1.589 95 T CA -1.244 60.875 62.100 0.032 0.000 1.497 95 T CB 1.374 70.303 68.868 0.103 0.000 1.032 95 T HN 0.251 nan 8.240 nan 0.000 0.640 96 P HA 0.217 nan 4.420 nan 0.000 0.277 96 P C -0.128 177.093 177.300 -0.131 0.000 1.240 96 P CA -0.494 62.472 63.100 -0.224 0.000 0.798 96 P CB 1.079 32.291 31.700 -0.813 0.000 0.979 97 E N 1.983 122.138 120.200 -0.075 0.000 2.366 97 E HA 0.193 4.543 4.350 -0.000 0.000 0.266 97 E C -1.092 175.498 176.600 -0.016 0.000 1.015 97 E CA -0.101 56.285 56.400 -0.024 0.000 0.906 97 E CB -0.026 29.682 29.700 0.015 0.000 0.979 97 E HN 0.379 nan 8.360 nan 0.000 0.443 98 L N 6.443 127.663 121.223 -0.005 0.000 2.568 98 L HA 0.358 4.698 4.340 -0.000 0.000 0.262 98 L C -1.167 175.714 176.870 0.019 0.000 0.980 98 L CA -0.338 54.503 54.840 0.002 0.000 0.882 98 L CB 1.005 43.046 42.059 -0.030 0.000 1.198 98 L HN 0.532 nan 8.230 nan 0.000 0.425 99 L N 3.902 125.150 121.223 0.042 0.000 2.376 99 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 99 L C -0.544 176.361 176.870 0.058 0.000 0.987 99 L CA -0.875 53.993 54.840 0.045 0.000 0.828 99 L CB 2.576 44.665 42.059 0.051 0.000 1.249 99 L HN 0.150 nan 8.230 nan 0.000 0.409 100 V N 4.861 124.804 119.914 0.049 0.000 2.364 100 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 100 V C 0.243 176.376 176.094 0.064 0.000 1.036 100 V CA -0.344 61.991 62.300 0.059 0.000 0.880 100 V CB 1.311 33.161 31.823 0.046 0.000 0.991 100 V HN 0.501 nan 8.190 nan 0.000 0.460 101 L N 8.351 129.622 121.223 0.080 0.000 2.292 101 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 101 L C -2.035 174.894 176.870 0.098 0.000 1.065 101 L CA -1.683 53.208 54.840 0.084 0.000 0.806 101 L CB 1.661 43.771 42.059 0.086 0.000 1.175 101 L HN 0.412 nan 8.230 nan 0.000 0.431 102 P HA 0.149 nan 4.420 nan 0.000 0.277 102 P C -0.832 176.571 177.300 0.172 0.000 1.240 102 P CA -0.316 62.876 63.100 0.153 0.000 0.798 102 P CB 1.630 33.440 31.700 0.182 0.000 0.979 103 V N 4.471 124.486 119.914 0.169 0.000 2.384 103 V HA 0.254 4.374 4.120 -0.000 0.000 0.287 103 V C 1.929 178.075 176.094 0.085 0.000 1.020 103 V CA -0.462 61.906 62.300 0.113 0.000 0.850 103 V CB 1.111 32.997 31.823 0.104 0.000 0.987 103 V HN 0.613 nan 8.190 nan 0.000 0.436 104 R N 2.224 122.673 120.500 -0.085 0.000 2.200 104 R HA 0.182 4.522 4.340 -0.000 0.000 0.208 104 R C 0.056 176.229 176.300 -0.212 0.000 1.033 104 R CA 0.644 56.495 56.100 -0.414 0.000 1.000 104 R CB 0.345 30.173 30.300 -0.787 0.000 0.906 104 R HN 0.632 nan 8.270 nan 0.000 0.462 105 D N -1.932 118.416 120.400 -0.087 0.000 2.764 105 D HA 0.493 5.133 4.640 -0.000 0.000 0.293 105 D C -1.496 174.812 176.300 0.014 0.000 1.287 105 D CA 0.259 54.240 54.000 -0.032 0.000 0.768 105 D CB 1.569 42.334 40.800 -0.058 0.000 1.288 105 D HN 0.167 nan 8.370 nan 0.000 0.426 106 G N 0.053 108.878 108.800 0.041 0.000 2.495 106 G HA2 0.435 4.395 3.960 -0.000 0.000 0.294 106 G HA3 0.435 4.395 3.960 -0.000 0.000 0.294 106 G C -1.573 173.377 174.900 0.084 0.000 1.397 106 G CA -0.630 44.514 45.100 0.074 0.000 0.790 106 G HN 0.505 nan 8.290 nan 0.000 0.486 107 D N -0.251 120.211 120.400 0.103 0.000 2.455 107 D HA 0.146 4.785 4.640 -0.000 0.000 0.241 107 D C 1.538 177.920 176.300 0.138 0.000 1.138 107 D CA 0.000 54.062 54.000 0.102 0.000 0.877 107 D CB 1.210 42.069 40.800 0.099 0.000 1.187 107 D HN 0.455 nan 8.370 nan 0.000 0.451 108 K N 2.673 123.129 120.400 0.093 0.000 2.063 108 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 108 K C 0.810 177.468 176.600 0.098 0.000 1.048 108 K CA 1.486 57.823 56.287 0.082 0.000 0.928 108 K CB 0.106 32.639 32.500 0.055 0.000 0.713 108 K HN 0.527 nan 8.250 nan 0.000 0.442 109 D N -0.384 120.079 120.400 0.105 0.000 2.117 109 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 109 D C 1.733 178.133 176.300 0.168 0.000 0.982 109 D CA 1.010 55.077 54.000 0.111 0.000 0.828 109 D CB -0.323 40.529 40.800 0.087 0.000 0.967 109 D HN 0.296 nan 8.370 nan 0.000 0.464 110 Y N 1.439 121.792 120.300 0.088 0.000 2.200 110 Y HA -0.100 4.449 4.550 -0.000 0.000 0.290 110 Y C 2.210 178.244 175.900 0.224 0.000 1.137 110 Y CA 1.187 59.373 58.100 0.144 0.000 1.163 110 Y CB -0.366 38.144 38.460 0.084 0.000 0.988 110 Y HN -0.115 nan 8.280 nan 0.000 0.518 111 L N -0.956 120.345 121.223 0.131 0.000 2.131 111 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 111 L C 2.466 179.326 176.870 -0.017 0.000 1.092 111 L CA 1.399 56.260 54.840 0.034 0.000 0.759 111 L CB -0.681 41.434 42.059 0.093 0.000 0.903 111 L HN 0.141 nan 8.230 nan 0.000 0.435 112 S N -0.850 114.870 115.700 0.033 0.000 2.368 112 S HA -0.232 4.238 4.470 -0.000 0.000 0.225 112 S C 1.525 176.128 174.600 0.006 0.000 1.030 112 S CA 1.433 59.647 58.200 0.022 0.000 0.999 112 S CB -0.440 62.791 63.200 0.052 0.000 0.844 112 S HN 0.592 nan 8.310 nan 0.000 0.459 113 W N 2.386 123.593 121.300 -0.154 0.000 2.358 113 W HA -0.051 4.608 4.660 -0.000 0.000 0.303 113 W C 1.916 178.293 176.519 -0.236 0.000 1.208 113 W CA 1.043 58.280 57.345 -0.180 0.000 1.274 113 W CB -0.583 28.761 29.460 -0.194 0.000 1.138 113 W HN 0.267 nan 8.180 nan 0.000 0.515 114 L N 1.305 122.283 121.223 -0.409 0.000 1.994 114 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 114 L C 2.199 178.784 176.870 -0.476 0.000 1.071 114 L CA 2.242 56.703 54.840 -0.631 0.000 0.745 114 L CB -0.925 40.891 42.059 -0.405 0.000 0.892 114 L HN -0.042 nan 8.230 nan 0.000 0.431 115 N N 0.534 119.070 118.700 -0.274 0.000 2.120 115 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 115 N C 1.763 177.139 175.510 -0.223 0.000 1.024 115 N CA 1.570 54.507 53.050 -0.189 0.000 0.852 115 N CB -0.435 38.001 38.487 -0.085 0.000 1.003 115 N HN 0.533 nan 8.380 nan 0.000 0.424 116 A N 0.151 122.821 122.820 -0.251 0.000 2.119 116 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 116 A C 2.200 179.600 177.584 -0.306 0.000 1.153 116 A CA 0.993 52.897 52.037 -0.223 0.000 0.692 116 A CB -0.240 18.665 19.000 -0.160 0.000 0.799 116 A HN 0.213 nan 8.150 nan 0.000 0.458 117 S N -0.486 114.916 115.700 -0.496 0.000 2.562 117 S HA 0.245 4.714 4.470 -0.000 0.000 0.221 117 S C 0.549 174.907 174.600 -0.403 0.000 0.975 117 S CA 0.006 57.893 58.200 -0.521 0.000 0.918 117 S CB -0.271 62.409 63.200 -0.867 0.000 0.772 117 S HN 0.462 nan 8.310 nan 0.000 0.531 118 L N 1.300 122.278 121.223 -0.408 0.000 2.399 118 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 118 L C 0.413 177.100 176.870 -0.305 0.000 1.089 118 L CA -1.000 53.532 54.840 -0.513 0.000 0.802 118 L CB 0.314 41.820 42.059 -0.922 0.000 1.180 118 L HN 0.096 nan 8.230 nan 0.000 0.454 119 L N 0.000 121.088 121.223 -0.224 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.869 54.840 0.048 0.000 0.813 119 L CB 0.000 42.119 42.059 0.100 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502