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 3aa8_1_B DATA FIRST_RESID 7 DATA SEQUENCE SNTAVVVVLC TAPDEATAQD LAAKVLAEKL AACATLIPGA TSLYYWEGKL DATA SEQUENCE EQEYVVQMIL KTTVSHQQAL LECLKSHHPY QTPELLVLPV THGDTDYLSW DATA SEQUENCE LNASL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.599 174.600 -0.002 0.000 1.055 7 S CA 0.000 58.202 58.200 0.003 0.000 1.107 7 S CB 0.000 63.201 63.200 0.002 0.000 0.593 8 N N 0.724 119.423 118.700 -0.002 0.000 2.417 8 N HA 0.637 5.380 4.740 0.005 0.000 0.300 8 N C -0.690 174.817 175.510 -0.005 0.000 1.102 8 N CA -0.779 52.266 53.050 -0.007 0.000 0.886 8 N CB 1.505 39.987 38.487 -0.009 0.000 1.203 8 N HN 0.657 nan 8.380 nan 0.000 0.496 9 T N 1.130 115.679 114.554 -0.009 0.000 2.910 9 T HA 0.315 4.668 4.350 0.005 0.000 0.293 9 T C 0.354 175.054 174.700 0.001 0.000 1.015 9 T CA -0.557 61.540 62.100 -0.005 0.000 1.094 9 T CB 0.889 69.753 68.868 -0.007 0.000 0.968 9 T HN 0.572 nan 8.240 nan 0.000 0.521 10 A N 2.646 125.470 122.820 0.006 0.000 2.565 10 A HA 0.375 4.697 4.320 0.005 0.000 0.237 10 A C 0.252 177.847 177.584 0.018 0.000 1.053 10 A CA -0.203 51.843 52.037 0.015 0.000 0.755 10 A CB -0.118 18.892 19.000 0.017 0.000 0.980 10 A HN 0.654 nan 8.150 nan 0.000 0.506 11 V N 2.949 122.878 119.914 0.025 0.000 2.850 11 V HA 0.627 4.750 4.120 0.005 0.000 0.315 11 V C 0.278 176.397 176.094 0.043 0.000 1.064 11 V CA 0.070 62.388 62.300 0.031 0.000 0.979 11 V CB 1.598 33.442 31.823 0.036 0.000 1.039 11 V HN 1.198 nan 8.190 nan 0.000 0.452 12 V N 1.308 121.249 119.914 0.045 0.000 3.159 12 V HA 0.783 4.906 4.120 0.005 0.000 0.308 12 V C -0.986 175.141 176.094 0.056 0.000 1.190 12 V CA -0.790 61.539 62.300 0.049 0.000 1.037 12 V CB 2.016 33.863 31.823 0.040 0.000 1.060 12 V HN 0.454 nan 8.190 nan 0.000 0.437 13 V N 2.265 122.213 119.914 0.056 0.000 2.417 13 V HA 0.587 4.710 4.120 0.005 0.000 0.291 13 V C -0.173 175.950 176.094 0.048 0.000 1.024 13 V CA -0.422 61.913 62.300 0.059 0.000 0.861 13 V CB 1.648 33.508 31.823 0.062 0.000 0.985 13 V HN 0.788 nan 8.190 nan 0.000 0.436 14 V N 6.604 126.546 119.914 0.047 0.000 2.435 14 V HA 0.494 4.617 4.120 0.005 0.000 0.290 14 V C -0.144 175.976 176.094 0.043 0.000 1.030 14 V CA -0.551 61.774 62.300 0.041 0.000 0.881 14 V CB 1.751 33.597 31.823 0.038 0.000 0.983 14 V HN 0.612 nan 8.190 nan 0.000 0.445 15 L N 4.455 125.701 121.223 0.039 0.000 2.307 15 L HA 0.725 5.068 4.340 0.005 0.000 0.284 15 L C -0.406 176.488 176.870 0.040 0.000 1.023 15 L CA -0.200 54.665 54.840 0.041 0.000 0.810 15 L CB 1.634 43.715 42.059 0.038 0.000 1.231 15 L HN 0.752 nan 8.230 nan 0.000 0.423 16 C N 1.603 120.934 119.300 0.052 0.000 3.170 16 C HA 0.720 5.183 4.460 0.005 0.000 0.319 16 C C -0.403 174.642 174.990 0.091 0.000 1.260 16 C CA -0.093 58.962 59.018 0.062 0.000 1.374 16 C CB 2.216 30.000 27.740 0.074 0.000 1.739 16 C HN 0.873 nan 8.230 nan 0.000 0.479 17 T N 3.275 117.905 114.554 0.127 0.000 2.841 17 T HA 0.788 5.141 4.350 0.005 0.000 0.283 17 T C -0.353 174.509 174.700 0.269 0.000 1.000 17 T CA -0.123 62.075 62.100 0.163 0.000 0.977 17 T CB 1.576 70.531 68.868 0.146 0.000 0.979 17 T HN 1.162 nan 8.240 nan 0.000 0.446 18 A N 3.880 126.808 122.820 0.181 0.000 2.356 18 A HA 0.792 5.115 4.320 0.005 0.000 0.323 18 A C -1.695 175.964 177.584 0.126 0.000 1.119 18 A CA -1.861 50.235 52.037 0.099 0.000 0.790 18 A CB 1.077 20.065 19.000 -0.021 0.000 1.273 18 A HN 0.545 nan 8.150 nan 0.000 0.452 19 P HA -0.046 nan 4.420 nan 0.000 0.219 19 P C -0.290 177.066 177.300 0.092 0.000 1.150 19 P CA 1.592 64.782 63.100 0.150 0.000 0.814 19 P CB -0.093 31.701 31.700 0.157 0.000 0.787 20 D N -2.937 117.487 120.400 0.039 0.000 2.615 20 D HA 0.130 4.773 4.640 0.005 0.000 0.267 20 D C 0.714 177.018 176.300 0.006 0.000 1.236 20 D CA -0.878 53.139 54.000 0.028 0.000 0.839 20 D CB 0.357 41.167 40.800 0.017 0.000 1.380 20 D HN -0.227 nan 8.370 nan 0.000 0.433 21 E N -0.086 120.117 120.200 0.005 0.000 2.110 21 E HA -0.179 4.174 4.350 0.005 0.000 0.193 21 E C 1.910 178.501 176.600 -0.015 0.000 0.988 21 E CA 1.360 57.759 56.400 -0.002 0.000 0.804 21 E CB -0.199 29.500 29.700 -0.002 0.000 0.745 21 E HN 0.532 nan 8.360 nan 0.000 0.458 22 A N 1.201 124.010 122.820 -0.020 0.000 1.883 22 A HA -0.207 4.116 4.320 0.005 0.000 0.217 22 A C 2.430 179.988 177.584 -0.044 0.000 1.186 22 A CA 2.117 54.137 52.037 -0.028 0.000 0.624 22 A CB -0.982 18.003 19.000 -0.025 0.000 0.822 22 A HN 0.186 nan 8.150 nan 0.000 0.444 23 T N 0.151 114.670 114.554 -0.059 0.000 2.777 23 T HA 0.045 4.398 4.350 0.005 0.000 0.266 23 T C 2.225 176.866 174.700 -0.098 0.000 1.040 23 T CA 1.464 63.503 62.100 -0.102 0.000 1.141 23 T CB -0.460 68.315 68.868 -0.154 0.000 0.868 23 T HN 0.607 nan 8.240 nan 0.000 0.444 24 A N 1.750 124.532 122.820 -0.064 0.000 1.865 24 A HA -0.208 4.115 4.320 0.005 0.000 0.217 24 A C 2.291 179.856 177.584 -0.032 0.000 1.191 24 A CA 1.692 53.706 52.037 -0.038 0.000 0.623 24 A CB -0.741 18.255 19.000 -0.006 0.000 0.826 24 A HN 0.570 nan 8.150 nan 0.000 0.444 25 Q N -0.744 119.040 119.800 -0.028 0.000 2.124 25 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 25 Q C 1.726 177.704 176.000 -0.037 0.000 0.977 25 Q CA 1.333 57.122 55.803 -0.024 0.000 0.850 25 Q CB -0.239 28.487 28.738 -0.019 0.000 0.901 25 Q HN 0.657 nan 8.270 nan 0.000 0.429 26 D N 0.741 121.111 120.400 -0.051 0.000 2.084 26 D HA -0.122 4.521 4.640 0.005 0.000 0.194 26 D C 1.992 178.243 176.300 -0.082 0.000 0.990 26 D CA 0.948 54.908 54.000 -0.066 0.000 0.826 26 D CB 0.059 40.816 40.800 -0.072 0.000 0.971 26 D HN 0.186 nan 8.370 nan 0.000 0.453 27 L N 0.733 121.906 121.223 -0.083 0.000 2.042 27 L HA -0.196 4.147 4.340 0.005 0.000 0.210 27 L C 2.735 179.572 176.870 -0.055 0.000 1.076 27 L CA 1.237 56.031 54.840 -0.075 0.000 0.749 27 L CB -0.427 41.594 42.059 -0.063 0.000 0.893 27 L HN -0.012 nan 8.230 nan 0.000 0.432 28 A N 0.072 122.870 122.820 -0.037 0.000 1.865 28 A HA -0.218 4.105 4.320 0.005 0.000 0.217 28 A C 2.540 180.104 177.584 -0.033 0.000 1.191 28 A CA 1.905 53.929 52.037 -0.022 0.000 0.623 28 A CB -0.877 18.119 19.000 -0.006 0.000 0.826 28 A HN 0.410 nan 8.150 nan 0.000 0.444 29 A N -0.336 122.460 122.820 -0.040 0.000 1.940 29 A HA -0.217 4.106 4.320 0.005 0.000 0.219 29 A C 2.137 179.683 177.584 -0.064 0.000 1.176 29 A CA 2.222 54.233 52.037 -0.044 0.000 0.631 29 A CB -0.466 18.508 19.000 -0.044 0.000 0.814 29 A HN 0.615 nan 8.150 nan 0.000 0.446 30 K N 0.021 120.365 120.400 -0.093 0.000 2.001 30 K HA -0.103 4.220 4.320 0.005 0.000 0.208 30 K C 1.903 178.443 176.600 -0.099 0.000 1.048 30 K CA 1.765 57.975 56.287 -0.129 0.000 0.932 30 K CB -0.378 31.983 32.500 -0.233 0.000 0.715 30 K HN 0.418 nan 8.250 nan 0.000 0.437 31 V N -0.395 119.473 119.914 -0.077 0.000 2.594 31 V HA -0.152 3.971 4.120 0.005 0.000 0.253 31 V C 2.013 178.069 176.094 -0.064 0.000 1.069 31 V CA 1.356 63.623 62.300 -0.055 0.000 1.082 31 V CB -0.596 31.209 31.823 -0.030 0.000 0.680 31 V HN 0.226 nan 8.190 nan 0.000 0.469 32 L N 0.420 121.609 121.223 -0.058 0.000 2.131 32 L HA 0.124 4.467 4.340 0.005 0.000 0.206 32 L C 2.979 179.809 176.870 -0.066 0.000 1.087 32 L CA 1.270 56.074 54.840 -0.061 0.000 0.767 32 L CB -0.742 41.297 42.059 -0.033 0.000 0.917 32 L HN 0.393 nan 8.230 nan 0.000 0.441 33 A N -0.250 122.533 122.820 -0.060 0.000 1.898 33 A HA -0.146 4.177 4.320 0.005 0.000 0.216 33 A C 2.032 179.580 177.584 -0.060 0.000 1.181 33 A CA 1.231 53.234 52.037 -0.056 0.000 0.620 33 A CB -0.235 18.732 19.000 -0.056 0.000 0.819 33 A HN 0.303 nan 8.150 nan 0.000 0.442 34 E N -0.113 120.049 120.200 -0.063 0.000 2.511 34 E HA -0.019 4.334 4.350 0.005 0.000 0.196 34 E C -0.226 176.329 176.600 -0.074 0.000 1.066 34 E CA 0.402 56.770 56.400 -0.054 0.000 0.871 34 E CB -0.250 29.427 29.700 -0.039 0.000 0.863 34 E HN 0.640 nan 8.360 nan 0.000 0.520 35 K N 0.066 120.403 120.400 -0.105 0.000 3.125 35 K HA -0.182 4.141 4.320 0.005 0.000 0.268 35 K C 0.597 177.049 176.600 -0.247 0.000 1.078 35 K CA 0.227 56.412 56.287 -0.171 0.000 0.775 35 K CB -1.860 30.544 32.500 -0.161 0.000 1.253 35 K HN 0.164 nan 8.250 nan 0.000 0.486 36 L N -0.809 120.310 121.223 -0.174 0.000 2.585 36 L HA 0.259 4.602 4.340 0.005 0.000 0.226 36 L C 0.717 177.490 176.870 -0.160 0.000 1.113 36 L CA 0.211 54.959 54.840 -0.155 0.000 0.876 36 L CB 0.531 42.569 42.059 -0.036 0.000 1.072 36 L HN 0.360 nan 8.230 nan 0.000 0.468 37 A N -0.981 121.739 122.820 -0.167 0.000 2.549 37 A HA 0.734 5.057 4.320 0.005 0.000 0.297 37 A C 0.198 177.682 177.584 -0.167 0.000 1.061 37 A CA 0.080 52.040 52.037 -0.129 0.000 0.690 37 A CB 1.387 20.353 19.000 -0.056 0.000 1.287 37 A HN -0.007 nan 8.150 nan 0.000 0.402 38 A N -0.054 122.655 122.820 -0.184 0.000 2.044 38 A HA 0.476 4.799 4.320 0.005 0.000 0.213 38 A C 0.827 178.350 177.584 -0.101 0.000 1.169 38 A CA 1.121 52.988 52.037 -0.284 0.000 0.724 38 A CB -0.474 18.244 19.000 -0.470 0.000 0.840 38 A HN 1.949 nan 8.150 nan 0.000 0.463 39 C N -2.181 117.136 119.300 0.028 0.000 3.239 39 C HA 0.702 5.165 4.460 0.005 0.000 0.329 39 C C -1.230 173.823 174.990 0.104 0.000 1.252 39 C CA 0.036 59.145 59.018 0.152 0.000 1.323 39 C CB 1.008 28.946 27.740 0.330 0.000 1.663 39 C HN 1.020 nan 8.230 nan 0.000 0.487 40 A N 3.016 125.896 122.820 0.099 0.000 2.408 40 A HA 0.788 5.111 4.320 0.005 0.000 0.295 40 A C -0.521 177.104 177.584 0.068 0.000 1.040 40 A CA -0.184 51.895 52.037 0.070 0.000 0.707 40 A CB 1.453 20.480 19.000 0.044 0.000 1.235 40 A HN 0.890 nan 8.150 nan 0.000 0.418 41 T N 3.182 117.774 114.554 0.063 0.000 2.794 41 T HA 0.594 4.947 4.350 0.005 0.000 0.280 41 T C -0.417 174.309 174.700 0.042 0.000 0.987 41 T CA -0.144 61.987 62.100 0.051 0.000 0.993 41 T CB 0.492 69.391 68.868 0.051 0.000 0.939 41 T HN 0.459 nan 8.240 nan 0.000 0.449 42 L N 4.312 125.555 121.223 0.035 0.000 2.325 42 L HA 0.597 4.940 4.340 0.005 0.000 0.281 42 L C -0.475 176.413 176.870 0.030 0.000 1.004 42 L CA -0.783 54.076 54.840 0.032 0.000 0.823 42 L CB 1.420 43.493 42.059 0.025 0.000 1.236 42 L HN 0.541 nan 8.230 nan 0.000 0.415 43 I N 4.689 125.280 120.570 0.036 0.000 2.428 43 I HA 0.322 4.495 4.170 0.005 0.000 0.279 43 I C -2.260 173.882 176.117 0.042 0.000 1.040 43 I CA -1.742 59.579 61.300 0.035 0.000 1.171 43 I CB 1.469 39.491 38.000 0.037 0.000 1.312 43 I HN 0.294 nan 8.210 nan 0.000 0.470 44 P HA 0.226 nan 4.420 nan 0.000 0.274 44 P C 0.859 178.188 177.300 0.048 0.000 1.246 44 P CA 0.198 63.322 63.100 0.039 0.000 0.795 44 P CB 0.782 32.495 31.700 0.021 0.000 1.006 45 G N -0.981 107.856 108.800 0.062 0.000 2.148 45 G HA2 -0.123 3.840 3.960 0.005 0.000 0.254 45 G HA3 -0.123 3.840 3.960 0.005 0.000 0.254 45 G C 0.440 175.423 174.900 0.138 0.000 0.981 45 G CA 0.070 45.219 45.100 0.083 0.000 0.670 45 G HN 0.812 nan 8.290 nan 0.000 0.528 46 A N -0.727 122.169 122.820 0.127 0.000 2.296 46 A HA 0.795 5.118 4.320 0.005 0.000 0.264 46 A C 0.528 178.192 177.584 0.134 0.000 1.097 46 A CA 0.951 53.056 52.037 0.114 0.000 0.811 46 A CB 0.740 19.792 19.000 0.087 0.000 1.072 46 A HN 0.773 nan 8.150 nan 0.000 0.495 47 T N 0.911 115.509 114.554 0.073 0.000 2.841 47 T HA 0.479 4.832 4.350 0.005 0.000 0.285 47 T C -0.407 174.300 174.700 0.013 0.000 0.991 47 T CA -0.191 61.909 62.100 -0.000 0.000 0.966 47 T CB 1.204 70.038 68.868 -0.058 0.000 0.962 47 T HN 0.703 nan 8.240 nan 0.000 0.438 48 S N 3.893 119.605 115.700 0.020 0.000 2.429 48 S HA 0.689 5.162 4.470 0.005 0.000 0.302 48 S C -0.703 173.950 174.600 0.087 0.000 1.115 48 S CA -0.722 57.534 58.200 0.093 0.000 1.095 48 S CB -0.100 63.186 63.200 0.143 0.000 0.987 48 S HN 0.535 nan 8.310 nan 0.000 0.474 49 L N 6.378 127.654 121.223 0.088 0.000 2.333 49 L HA 0.702 5.045 4.340 0.005 0.000 0.280 49 L C -1.050 175.884 176.870 0.106 0.000 1.004 49 L CA -0.928 53.895 54.840 -0.028 0.000 0.820 49 L CB 1.379 43.410 42.059 -0.045 0.000 1.247 49 L HN 0.849 nan 8.230 nan 0.000 0.416 50 Y N 0.960 121.241 120.300 -0.032 0.000 2.641 50 Y HA 0.477 5.029 4.550 0.004 0.000 0.333 50 Y C -1.735 174.185 175.900 0.032 0.000 1.174 50 Y CA -1.489 56.640 58.100 0.048 0.000 1.057 50 Y CB 0.709 39.196 38.460 0.045 0.000 1.322 50 Y HN 0.259 nan 8.280 nan 0.000 0.457 51 Y N 2.479 122.893 120.300 0.190 0.000 2.304 51 Y HA 0.330 4.882 4.550 0.004 0.000 0.328 51 Y C -0.469 175.653 175.900 0.369 0.000 1.123 51 Y CA -0.236 57.954 58.100 0.149 0.000 1.218 51 Y CB 1.192 39.705 38.460 0.089 0.000 1.207 51 Y HN 0.749 nan 8.280 nan 0.000 0.495 52 W N 5.654 127.032 121.300 0.131 0.000 3.042 52 W HA 0.263 4.926 4.660 0.004 0.000 0.337 52 W C -0.899 175.672 176.519 0.087 0.000 1.086 52 W CA -0.933 56.500 57.345 0.147 0.000 1.236 52 W CB 1.446 31.017 29.460 0.185 0.000 1.381 52 W HN 0.777 nan 8.180 nan 0.000 0.472 53 E N 3.270 123.176 120.200 -0.490 0.000 2.297 53 E HA -0.227 4.126 4.350 0.005 0.000 0.228 53 E C 1.011 177.566 176.600 -0.077 0.000 1.213 53 E CA 1.130 57.327 56.400 -0.338 0.000 0.712 53 E CB -1.334 28.187 29.700 -0.298 0.000 1.202 53 E HN 1.006 nan 8.360 nan 0.000 0.376 54 G N 0.143 108.952 108.800 0.015 0.000 2.184 54 G HA2 -0.394 3.568 3.960 0.005 0.000 0.264 54 G HA3 -0.394 3.568 3.960 0.005 0.000 0.264 54 G C 0.168 175.202 174.900 0.223 0.000 0.975 54 G CA 1.068 46.235 45.100 0.112 0.000 0.642 54 G HN 0.498 nan 8.290 nan 0.000 0.536 55 K N -0.762 119.721 120.400 0.138 0.000 2.443 55 K HA 0.811 5.134 4.320 0.005 0.000 0.251 55 K C -0.625 175.694 176.600 -0.468 0.000 0.972 55 K CA -1.449 54.806 56.287 -0.053 0.000 0.833 55 K CB 2.365 34.838 32.500 -0.045 0.000 1.317 55 K HN 0.323 nan 8.250 nan 0.000 0.441 56 L N 2.092 122.859 121.223 -0.761 0.000 2.361 56 L HA 0.176 4.519 4.340 0.005 0.000 0.278 56 L C -0.588 175.961 176.870 -0.535 0.000 1.113 56 L CA 0.678 54.977 54.840 -0.902 0.000 0.849 56 L CB 0.141 41.781 42.059 -0.699 0.000 1.155 56 L HN 0.550 nan 8.230 nan 0.000 0.452 57 E N 4.543 124.354 120.200 -0.648 0.000 2.212 57 E HA 0.385 4.738 4.350 0.005 0.000 0.270 57 E C -1.199 175.019 176.600 -0.638 0.000 0.956 57 E CA -0.500 55.518 56.400 -0.637 0.000 0.825 57 E CB 1.913 31.090 29.700 -0.872 0.000 1.167 57 E HN 0.621 nan 8.360 nan 0.000 0.400 58 Q N 1.538 121.093 119.800 -0.409 0.000 2.271 58 Q HA 0.300 4.643 4.340 0.005 0.000 0.268 58 Q C -1.497 174.354 176.000 -0.249 0.000 1.021 58 Q CA -0.354 55.263 55.803 -0.310 0.000 0.802 58 Q CB 1.453 30.024 28.738 -0.278 0.000 1.282 58 Q HN 0.431 nan 8.270 nan 0.000 0.431 59 E N 2.446 122.539 120.200 -0.178 0.000 2.317 59 E HA 0.312 4.665 4.350 0.005 0.000 0.270 59 E C -1.485 175.022 176.600 -0.155 0.000 0.885 59 E CA -0.909 55.416 56.400 -0.126 0.000 0.760 59 E CB 1.720 31.437 29.700 0.028 0.000 1.227 59 E HN 0.427 nan 8.360 nan 0.000 0.434 60 Y N 1.121 121.443 120.300 0.036 0.000 2.365 60 Y HA 0.299 4.851 4.550 0.004 0.000 0.340 60 Y C 0.421 176.353 175.900 0.053 0.000 1.016 60 Y CA -0.448 57.673 58.100 0.036 0.000 1.196 60 Y CB 0.833 39.307 38.460 0.025 0.000 1.167 60 Y HN 0.312 nan 8.280 nan 0.000 0.509 61 V N 0.950 120.984 119.914 0.201 0.000 3.167 61 V HA 0.812 4.935 4.120 0.005 0.000 0.310 61 V C -1.155 175.014 176.094 0.125 0.000 1.207 61 V CA -1.169 61.223 62.300 0.153 0.000 1.059 61 V CB 1.916 33.824 31.823 0.141 0.000 1.079 61 V HN 0.244 nan 8.190 nan 0.000 0.446 62 V N 1.759 121.736 119.914 0.104 0.000 2.384 62 V HA 0.512 4.635 4.120 0.005 0.000 0.287 62 V C -0.250 175.891 176.094 0.080 0.000 1.020 62 V CA -0.258 62.088 62.300 0.078 0.000 0.850 62 V CB 1.251 33.107 31.823 0.056 0.000 0.987 62 V HN 1.068 nan 8.190 nan 0.000 0.436 63 Q N 4.967 124.809 119.800 0.070 0.000 2.279 63 Q HA 0.544 4.886 4.340 0.005 0.000 0.256 63 Q C -0.750 175.285 176.000 0.058 0.000 0.937 63 Q CA 0.290 56.133 55.803 0.067 0.000 0.933 63 Q CB 1.154 29.927 28.738 0.059 0.000 1.189 63 Q HN 0.708 nan 8.270 nan 0.000 0.417 64 M N 4.619 124.256 119.600 0.061 0.000 2.404 64 M HA 0.490 4.973 4.480 0.005 0.000 0.338 64 M C -0.718 175.614 176.300 0.053 0.000 1.150 64 M CA -0.526 54.806 55.300 0.054 0.000 1.016 64 M CB 1.551 34.185 32.600 0.057 0.000 1.672 64 M HN 0.537 nan 8.290 nan 0.000 0.448 65 I N 4.600 125.201 120.570 0.052 0.000 2.495 65 I HA 0.324 4.497 4.170 0.005 0.000 0.277 65 I C -1.290 174.863 176.117 0.060 0.000 1.045 65 I CA -0.579 60.754 61.300 0.055 0.000 1.135 65 I CB 0.945 38.978 38.000 0.055 0.000 1.241 65 I HN 0.504 nan 8.210 nan 0.000 0.469 66 L N 6.279 127.535 121.223 0.055 0.000 2.325 66 L HA 0.459 4.802 4.340 0.005 0.000 0.279 66 L C 0.013 176.917 176.870 0.057 0.000 1.054 66 L CA -0.215 54.657 54.840 0.052 0.000 0.804 66 L CB 0.933 43.014 42.059 0.037 0.000 1.200 66 L HN 0.393 nan 8.230 nan 0.000 0.436 67 K N 1.378 121.815 120.400 0.061 0.000 2.244 67 K HA 0.754 5.077 4.320 0.005 0.000 0.260 67 K C -0.400 176.204 176.600 0.007 0.000 0.951 67 K CA -0.511 55.813 56.287 0.062 0.000 0.826 67 K CB 2.104 34.680 32.500 0.126 0.000 1.108 67 K HN 0.653 nan 8.250 nan 0.000 0.433 68 T N -0.010 114.547 114.554 0.005 0.000 2.630 68 T HA 0.388 4.741 4.350 0.005 0.000 0.300 68 T C -1.287 173.423 174.700 0.017 0.000 1.261 68 T CA -0.508 61.579 62.100 -0.022 0.000 1.060 68 T CB 1.211 70.075 68.868 -0.006 0.000 1.670 68 T HN 0.682 nan 8.240 nan 0.000 0.473 69 T N -0.319 114.276 114.554 0.069 0.000 2.950 69 T HA 0.529 4.882 4.350 0.005 0.000 0.288 69 T C 1.751 176.491 174.700 0.066 0.000 1.035 69 T CA -0.024 62.121 62.100 0.074 0.000 1.028 69 T CB 1.020 69.948 68.868 0.101 0.000 1.109 69 T HN 0.906 nan 8.240 nan 0.000 0.514 70 V N -0.246 119.685 119.914 0.028 0.000 2.469 70 V HA -0.155 3.967 4.120 0.005 0.000 0.251 70 V C 2.612 178.692 176.094 -0.023 0.000 1.064 70 V CA 2.093 64.398 62.300 0.008 0.000 1.066 70 V CB -1.954 29.869 31.823 0.001 0.000 0.667 70 V HN 1.038 nan 8.190 nan 0.000 0.461 71 S N 0.170 115.830 115.700 -0.067 0.000 2.447 71 S HA -0.184 4.289 4.470 0.005 0.000 0.233 71 S C 1.664 176.093 174.600 -0.286 0.000 1.006 71 S CA 1.546 59.631 58.200 -0.191 0.000 0.957 71 S CB -0.773 62.262 63.200 -0.276 0.000 0.773 71 S HN 0.804 nan 8.310 nan 0.000 0.507 72 H N 1.277 120.333 119.070 -0.023 0.000 2.654 72 H HA 0.200 4.759 4.556 0.004 0.000 0.264 72 H C 2.281 177.601 175.328 -0.014 0.000 0.954 72 H CA 0.533 56.568 56.048 -0.023 0.000 1.199 72 H CB -0.023 29.718 29.762 -0.034 0.000 1.446 72 H HN 0.669 nan 8.280 nan 0.000 0.516 73 Q N 0.900 120.754 119.800 0.090 0.000 2.118 73 Q HA -0.358 3.985 4.340 0.005 0.000 0.211 73 Q C 1.940 177.966 176.000 0.043 0.000 0.998 73 Q CA 2.082 57.919 55.803 0.057 0.000 0.872 73 Q CB -0.171 28.588 28.738 0.036 0.000 0.925 73 Q HN 0.316 nan 8.270 nan 0.000 0.414 74 Q N 1.026 120.842 119.800 0.027 0.000 2.030 74 Q HA -0.134 4.209 4.340 0.005 0.000 0.204 74 Q C 2.179 178.196 176.000 0.029 0.000 0.986 74 Q CA 2.516 58.330 55.803 0.019 0.000 0.843 74 Q CB -0.806 27.934 28.738 0.003 0.000 0.904 74 Q HN 0.542 nan 8.270 nan 0.000 0.420 75 A N -0.062 122.782 122.820 0.040 0.000 1.969 75 A HA -0.108 4.215 4.320 0.005 0.000 0.218 75 A C 2.001 179.619 177.584 0.057 0.000 1.169 75 A CA 1.400 53.468 52.037 0.051 0.000 0.635 75 A CB -0.781 18.263 19.000 0.073 0.000 0.810 75 A HN 0.474 nan 8.150 nan 0.000 0.445 76 L N -0.035 121.225 121.223 0.062 0.000 1.994 76 L HA -0.096 4.247 4.340 0.005 0.000 0.208 76 L C 2.265 179.162 176.870 0.046 0.000 1.071 76 L CA 1.731 56.601 54.840 0.049 0.000 0.745 76 L CB -0.635 41.451 42.059 0.044 0.000 0.892 76 L HN 0.397 nan 8.230 nan 0.000 0.431 77 L N -0.399 120.848 121.223 0.039 0.000 2.042 77 L HA -0.248 4.095 4.340 0.005 0.000 0.210 77 L C 2.632 179.522 176.870 0.033 0.000 1.076 77 L CA 1.931 56.790 54.840 0.032 0.000 0.749 77 L CB -0.823 41.250 42.059 0.023 0.000 0.893 77 L HN 0.500 nan 8.230 nan 0.000 0.432 78 E N -0.287 119.932 120.200 0.032 0.000 2.085 78 E HA -0.301 4.052 4.350 0.005 0.000 0.194 78 E C 2.392 179.018 176.600 0.044 0.000 0.994 78 E CA 1.849 58.266 56.400 0.028 0.000 0.801 78 E CB -0.105 29.610 29.700 0.025 0.000 0.743 78 E HN 0.549 nan 8.360 nan 0.000 0.453 79 C N 0.293 119.635 119.300 0.071 0.000 2.453 79 C HA -0.041 4.422 4.460 0.005 0.000 0.277 79 C C 2.658 177.756 174.990 0.179 0.000 1.262 79 C CA 0.560 59.657 59.018 0.132 0.000 1.718 79 C CB -1.141 26.664 27.740 0.107 0.000 2.031 79 C HN 0.498 nan 8.230 nan 0.000 0.480 80 L N 0.753 122.045 121.223 0.115 0.000 2.046 80 L HA -0.164 4.179 4.340 0.005 0.000 0.208 80 L C 2.767 179.716 176.870 0.131 0.000 1.077 80 L CA 2.090 57.005 54.840 0.125 0.000 0.747 80 L CB -0.741 41.375 42.059 0.094 0.000 0.896 80 L HN 0.388 nan 8.230 nan 0.000 0.432 81 K N -0.547 119.895 120.400 0.069 0.000 2.097 81 K HA -0.182 4.141 4.320 0.005 0.000 0.205 81 K C 2.405 179.011 176.600 0.011 0.000 1.050 81 K CA 1.409 57.716 56.287 0.033 0.000 0.938 81 K CB -0.028 32.473 32.500 0.002 0.000 0.718 81 K HN 0.091 nan 8.250 nan 0.000 0.442 82 S N -0.224 115.458 115.700 -0.030 0.000 2.382 82 S HA -0.156 4.317 4.470 0.005 0.000 0.228 82 S C 1.269 175.667 174.600 -0.337 0.000 1.027 82 S CA 1.416 59.502 58.200 -0.190 0.000 0.991 82 S CB -0.191 62.854 63.200 -0.258 0.000 0.823 82 S HN 0.504 nan 8.310 nan 0.000 0.469 83 H N -1.428 117.644 119.070 0.003 0.000 2.586 83 H HA 0.341 4.899 4.556 0.005 0.000 0.273 83 H C 0.386 175.678 175.328 -0.060 0.000 0.997 83 H CA -0.040 55.992 56.048 -0.027 0.000 1.177 83 H CB -0.069 29.669 29.762 -0.040 0.000 1.471 83 H HN 0.454 nan 8.280 nan 0.000 0.538 84 H N 1.305 120.349 119.070 -0.044 0.000 2.848 84 H HA 0.014 4.572 4.556 0.004 0.000 0.341 84 H C -1.307 173.895 175.328 -0.209 0.000 1.060 84 H CA -1.543 54.408 56.048 -0.162 0.000 1.444 84 H CB 1.118 30.748 29.762 -0.220 0.000 1.446 84 H HN 0.030 nan 8.280 nan 0.000 0.583 85 P HA -0.163 nan 4.420 nan 0.000 0.216 85 P C -0.885 176.415 177.300 0.000 0.000 1.150 85 P CA 1.448 64.444 63.100 -0.174 0.000 0.843 85 P CB 0.086 31.632 31.700 -0.256 0.000 0.787 86 Y N -3.789 116.655 120.300 0.241 0.000 2.602 86 Y HA 0.584 5.136 4.550 0.004 0.000 0.330 86 Y C 1.820 177.729 175.900 0.015 0.000 1.114 86 Y CA -1.451 56.693 58.100 0.073 0.000 1.182 86 Y CB -0.396 38.060 38.460 -0.008 0.000 1.305 86 Y HN -0.411 nan 8.280 nan 0.000 0.502 87 Q N 0.824 120.747 119.800 0.204 0.000 2.014 87 Q HA -0.044 4.299 4.340 0.005 0.000 0.207 87 Q C 0.005 176.047 176.000 0.071 0.000 0.993 87 Q CA 2.375 58.236 55.803 0.097 0.000 0.850 87 Q CB -0.523 28.253 28.738 0.063 0.000 0.916 87 Q HN 0.872 nan 8.270 nan 0.000 0.417 88 T N 2.945 117.538 114.554 0.065 0.000 3.331 88 T HA 0.372 4.725 4.350 0.005 0.000 0.381 88 T C -2.481 172.217 174.700 -0.003 0.000 1.656 88 T CA -1.226 60.879 62.100 0.008 0.000 1.453 88 T CB 1.124 69.982 68.868 -0.017 0.000 1.066 88 T HN 0.252 nan 8.240 nan 0.000 0.655 89 P HA 0.203 nan 4.420 nan 0.000 0.274 89 P C -0.181 177.052 177.300 -0.113 0.000 1.246 89 P CA -0.507 62.514 63.100 -0.131 0.000 0.795 89 P CB 1.117 32.290 31.700 -0.878 0.000 1.006 90 E N 1.583 121.739 120.200 -0.073 0.000 2.351 90 E HA 0.157 4.510 4.350 0.005 0.000 0.266 90 E C -1.003 175.576 176.600 -0.035 0.000 1.031 90 E CA -0.087 56.289 56.400 -0.040 0.000 0.911 90 E CB -0.148 29.549 29.700 -0.006 0.000 0.986 90 E HN 0.369 nan 8.360 nan 0.000 0.446 91 L N 6.891 128.102 121.223 -0.022 0.000 2.514 91 L HA 0.355 4.698 4.340 0.005 0.000 0.257 91 L C -1.003 175.871 176.870 0.005 0.000 1.101 91 L CA -0.326 54.510 54.840 -0.006 0.000 0.911 91 L CB 0.679 42.730 42.059 -0.013 0.000 1.162 91 L HN 0.514 nan 8.230 nan 0.000 0.477 92 L N 2.639 123.870 121.223 0.014 0.000 2.362 92 L HA 0.697 5.040 4.340 0.005 0.000 0.271 92 L C -0.545 176.339 176.870 0.024 0.000 1.002 92 L CA -1.058 53.793 54.840 0.018 0.000 0.818 92 L CB 2.738 44.809 42.059 0.020 0.000 1.298 92 L HN 0.060 nan 8.230 nan 0.000 0.420 93 V N 4.107 124.035 119.914 0.024 0.000 2.378 93 V HA 0.451 4.574 4.120 0.005 0.000 0.288 93 V C -0.103 176.008 176.094 0.029 0.000 1.016 93 V CA -0.392 61.925 62.300 0.028 0.000 0.840 93 V CB 1.707 33.545 31.823 0.026 0.000 0.994 93 V HN 0.493 nan 8.190 nan 0.000 0.431 94 L N 7.571 128.815 121.223 0.034 0.000 2.317 94 L HA 0.593 4.936 4.340 0.005 0.000 0.281 94 L C -2.238 174.655 176.870 0.039 0.000 1.024 94 L CA -1.788 53.073 54.840 0.035 0.000 0.810 94 L CB 2.471 44.553 42.059 0.038 0.000 1.240 94 L HN 0.407 nan 8.230 nan 0.000 0.427 95 P HA 0.141 nan 4.420 nan 0.000 0.278 95 P C -0.927 176.403 177.300 0.051 0.000 1.238 95 P CA -0.328 62.796 63.100 0.041 0.000 0.794 95 P CB 1.932 33.654 31.700 0.036 0.000 0.955 96 V N 3.279 123.227 119.914 0.057 0.000 2.293 96 V HA 0.118 4.240 4.120 0.005 0.000 0.275 96 V C 1.657 177.796 176.094 0.075 0.000 1.021 96 V CA -0.063 62.278 62.300 0.069 0.000 0.815 96 V CB 0.541 32.410 31.823 0.076 0.000 1.025 96 V HN 0.699 nan 8.190 nan 0.000 0.448 97 T N 0.419 115.026 114.554 0.088 0.000 3.088 97 T HA 0.090 4.442 4.350 0.005 0.000 0.259 97 T C 0.440 175.247 174.700 0.179 0.000 1.122 97 T CA 0.675 62.837 62.100 0.104 0.000 1.095 97 T CB -0.054 68.864 68.868 0.084 0.000 0.930 97 T HN 0.679 nan 8.240 nan 0.000 0.508 98 H N -1.142 117.953 119.070 0.043 0.000 3.037 98 H HA 0.593 5.151 4.556 0.004 0.000 0.336 98 H C -0.523 174.842 175.328 0.061 0.000 1.323 98 H CA 0.041 56.117 56.048 0.046 0.000 1.159 98 H CB 1.534 31.317 29.762 0.035 0.000 1.882 98 H HN 0.376 nan 8.280 nan 0.000 0.535 99 G N 1.285 109.801 108.800 -0.473 0.000 2.451 99 G HA2 0.304 4.267 3.960 0.005 0.000 0.292 99 G HA3 0.304 4.267 3.960 0.005 0.000 0.292 99 G C -1.590 173.173 174.900 -0.228 0.000 1.427 99 G CA -0.755 44.235 45.100 -0.183 0.000 0.792 99 G HN 0.692 nan 8.290 nan 0.000 0.498 100 D N -0.270 120.110 120.400 -0.032 0.000 2.450 100 D HA 0.368 5.011 4.640 0.005 0.000 0.247 100 D C 1.785 178.108 176.300 0.039 0.000 1.162 100 D CA 0.729 54.734 54.000 0.009 0.000 0.879 100 D CB 0.999 41.834 40.800 0.058 0.000 1.163 100 D HN 0.234 nan 8.370 nan 0.000 0.472 101 T N 2.699 117.256 114.554 0.006 0.000 2.665 101 T HA -0.185 4.168 4.350 0.005 0.000 0.268 101 T C 1.050 175.786 174.700 0.059 0.000 1.035 101 T CA 1.426 63.537 62.100 0.018 0.000 1.151 101 T CB -0.190 68.688 68.868 0.017 0.000 0.862 101 T HN 0.505 nan 8.240 nan 0.000 0.438 102 D N -0.118 120.330 120.400 0.080 0.000 2.117 102 D HA -0.074 4.569 4.640 0.005 0.000 0.197 102 D C 1.778 178.176 176.300 0.163 0.000 0.987 102 D CA 0.961 55.023 54.000 0.102 0.000 0.829 102 D CB -0.472 40.380 40.800 0.087 0.000 0.961 102 D HN 0.412 nan 8.370 nan 0.000 0.460 103 Y N 1.504 121.844 120.300 0.068 0.000 2.181 103 Y HA -0.125 4.430 4.550 0.008 0.000 0.288 103 Y C 2.219 178.230 175.900 0.184 0.000 1.146 103 Y CA 1.177 59.351 58.100 0.124 0.000 1.164 103 Y CB -0.410 38.088 38.460 0.063 0.000 0.982 103 Y HN -0.095 nan 8.280 nan 0.000 0.515 104 L N -1.130 120.144 121.223 0.085 0.000 2.131 104 L HA -0.214 4.129 4.340 0.005 0.000 0.210 104 L C 2.416 179.262 176.870 -0.040 0.000 1.092 104 L CA 1.361 56.195 54.840 -0.011 0.000 0.759 104 L CB -0.640 41.431 42.059 0.021 0.000 0.903 104 L HN 0.117 nan 8.230 nan 0.000 0.435 105 S N -0.932 114.776 115.700 0.013 0.000 2.371 105 S HA -0.203 4.270 4.470 0.005 0.000 0.224 105 S C 1.529 176.128 174.600 -0.000 0.000 1.029 105 S CA 1.120 59.326 58.200 0.010 0.000 0.978 105 S CB -0.390 62.835 63.200 0.043 0.000 0.833 105 S HN 0.597 nan 8.310 nan 0.000 0.466 106 W N 2.056 123.270 121.300 -0.142 0.000 2.388 106 W HA -0.024 4.638 4.660 0.004 0.000 0.294 106 W C 1.650 178.042 176.519 -0.212 0.000 1.212 106 W CA 0.540 57.791 57.345 -0.157 0.000 1.271 106 W CB -0.458 28.906 29.460 -0.160 0.000 1.126 106 W HN 0.152 nan 8.180 nan 0.000 0.535 107 L N 1.635 122.652 121.223 -0.344 0.000 1.989 107 L HA -0.264 4.079 4.340 0.005 0.000 0.211 107 L C 2.306 178.910 176.870 -0.443 0.000 1.071 107 L CA 2.128 56.648 54.840 -0.534 0.000 0.749 107 L CB -1.528 40.327 42.059 -0.341 0.000 0.890 107 L HN 0.078 nan 8.230 nan 0.000 0.431 108 N N -0.545 117.999 118.700 -0.259 0.000 2.039 108 N HA -0.176 4.567 4.740 0.005 0.000 0.193 108 N C 1.706 177.094 175.510 -0.204 0.000 1.044 108 N CA 1.663 54.608 53.050 -0.175 0.000 0.847 108 N CB -0.206 38.226 38.487 -0.093 0.000 1.030 108 N HN 0.411 nan 8.380 nan 0.000 0.422 109 A N 0.539 123.232 122.820 -0.211 0.000 2.024 109 A HA -0.134 4.189 4.320 0.005 0.000 0.220 109 A C 2.385 179.800 177.584 -0.281 0.000 1.164 109 A CA 1.712 53.635 52.037 -0.189 0.000 0.643 109 A CB -0.645 18.276 19.000 -0.131 0.000 0.806 109 A HN 0.333 nan 8.150 nan 0.000 0.451 110 S N -1.376 114.030 115.700 -0.490 0.000 2.399 110 S HA 0.008 4.481 4.470 0.005 0.000 0.231 110 S C 0.782 175.155 174.600 -0.378 0.000 1.022 110 S CA 0.579 58.435 58.200 -0.573 0.000 0.983 110 S CB -0.457 62.123 63.200 -1.033 0.000 0.803 110 S HN 0.259 nan 8.310 nan 0.000 0.480 111 L N 0.000 121.023 121.223 -0.334 0.000 2.949 111 L HA 0.000 4.343 4.340 0.005 0.000 0.249 111 L CA 0.000 54.653 54.840 -0.312 0.000 0.813 111 L CB 0.000 41.797 42.059 -0.437 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502