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 3df3_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 K N -0.522 119.884 120.400 0.010 0.000 7.314 2 K HA -0.171 4.149 4.320 0.000 0.000 0.694 2 K C 0.303 176.906 176.600 0.004 0.000 2.568 2 K CA 0.960 57.250 56.287 0.006 0.000 1.889 2 K CB -0.373 32.129 32.500 0.003 0.000 2.060 2 K HN 0.620 nan 8.250 nan 0.000 0.284 3 Q N 1.923 121.724 119.800 0.003 0.000 2.049 3 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 3 Q C 2.080 178.079 176.000 -0.001 0.000 0.971 3 Q CA 2.474 58.278 55.803 0.002 0.000 0.833 3 Q CB -0.087 28.652 28.738 0.002 0.000 0.896 3 Q HN 0.754 nan 8.270 nan 0.000 0.434 4 S N -0.735 114.963 115.700 -0.003 0.000 2.383 4 S HA -0.196 4.274 4.470 0.000 0.000 0.229 4 S C 1.922 176.516 174.600 -0.009 0.000 1.030 4 S CA 1.388 59.584 58.200 -0.006 0.000 1.002 4 S CB -0.303 62.893 63.200 -0.007 0.000 0.829 4 S HN 0.264 nan 8.310 nan 0.000 0.467 5 M N 1.728 121.323 119.600 -0.008 0.000 2.099 5 M HA 0.039 4.519 4.480 0.000 0.000 0.262 5 M C 2.194 178.486 176.300 -0.013 0.000 1.067 5 M CA 1.534 56.826 55.300 -0.013 0.000 1.124 5 M CB -1.175 31.419 32.600 -0.010 0.000 1.353 5 M HN 0.404 nan 8.290 nan 0.000 0.410 6 K N 0.019 120.414 120.400 -0.007 0.000 2.032 6 K HA -0.212 4.108 4.320 0.000 0.000 0.218 6 K C 1.957 178.552 176.600 -0.008 0.000 1.054 6 K CA 2.094 58.378 56.287 -0.005 0.000 0.941 6 K CB -0.448 32.053 32.500 0.003 0.000 0.720 6 K HN 0.354 nan 8.250 nan 0.000 0.449 7 A N 1.159 123.974 122.820 -0.008 0.000 1.969 7 A HA -0.161 4.159 4.320 0.000 0.000 0.218 7 A C 2.066 179.640 177.584 -0.016 0.000 1.169 7 A CA 1.385 53.417 52.037 -0.009 0.000 0.635 7 A CB -0.466 18.529 19.000 -0.007 0.000 0.810 7 A HN 0.257 nan 8.150 nan 0.000 0.445 8 R N -0.415 120.073 120.500 -0.019 0.000 2.154 8 R HA -0.252 4.088 4.340 0.000 0.000 0.248 8 R C 2.083 178.363 176.300 -0.033 0.000 1.155 8 R CA 1.986 58.070 56.100 -0.027 0.000 0.979 8 R CB -0.150 30.134 30.300 -0.027 0.000 0.869 8 R HN 0.647 nan 8.270 nan 0.000 0.452 9 E N -0.373 119.808 120.200 -0.032 0.000 2.016 9 E HA -0.116 4.234 4.350 0.000 0.000 0.190 9 E C 1.805 178.386 176.600 -0.032 0.000 0.985 9 E CA 1.629 58.005 56.400 -0.039 0.000 0.802 9 E CB -0.172 29.505 29.700 -0.039 0.000 0.762 9 E HN 0.111 nan 8.360 nan 0.000 0.448 10 V N 1.929 121.831 119.914 -0.021 0.000 2.313 10 V HA -0.384 3.736 4.120 0.000 0.000 0.253 10 V C 2.294 178.378 176.094 -0.016 0.000 1.070 10 V CA 2.314 64.606 62.300 -0.013 0.000 1.057 10 V CB -0.785 31.034 31.823 -0.006 0.000 0.653 10 V HN 0.253 nan 8.190 nan 0.000 0.450 11 K N 0.491 120.877 120.400 -0.023 0.000 1.978 11 K HA -0.191 4.129 4.320 0.000 0.000 0.214 11 K C 2.198 178.775 176.600 -0.038 0.000 1.049 11 K CA 1.761 58.030 56.287 -0.029 0.000 0.939 11 K CB -0.663 31.815 32.500 -0.036 0.000 0.721 11 K HN 0.408 nan 8.250 nan 0.000 0.441 12 R N 0.811 121.281 120.500 -0.051 0.000 2.139 12 R HA -0.103 4.237 4.340 0.000 0.000 0.243 12 R C 2.395 178.665 176.300 -0.051 0.000 1.145 12 R CA 0.984 57.043 56.100 -0.069 0.000 0.976 12 R CB -0.505 29.748 30.300 -0.078 0.000 0.866 12 R HN -0.003 nan 8.270 nan 0.000 0.449 13 V N 0.556 120.452 119.914 -0.030 0.000 2.221 13 V HA -0.241 3.879 4.120 0.000 0.000 0.242 13 V C 2.378 178.477 176.094 0.009 0.000 1.041 13 V CA 2.009 64.304 62.300 -0.009 0.000 0.995 13 V CB -0.960 30.861 31.823 -0.004 0.000 0.635 13 V HN 0.433 nan 8.190 nan 0.000 0.448 14 A N -0.297 122.529 122.820 0.010 0.000 1.927 14 A HA -0.237 4.083 4.320 0.000 0.000 0.220 14 A C 2.239 179.847 177.584 0.041 0.000 1.185 14 A CA 2.294 54.347 52.037 0.026 0.000 0.639 14 A CB -0.748 18.263 19.000 0.019 0.000 0.820 14 A HN 0.499 nan 8.150 nan 0.000 0.451 15 L N -0.933 120.300 121.223 0.016 0.000 1.955 15 L HA -0.246 4.094 4.340 0.000 0.000 0.213 15 L C 3.042 179.953 176.870 0.068 0.000 1.072 15 L CA 1.398 56.248 54.840 0.017 0.000 0.755 15 L CB -0.638 41.388 42.059 -0.055 0.000 0.888 15 L HN 0.432 nan 8.230 nan 0.000 0.432 16 A N -0.793 122.039 122.820 0.020 0.000 2.194 16 A HA -0.201 4.119 4.320 0.000 0.000 0.220 16 A C 1.643 179.352 177.584 0.208 0.000 1.162 16 A CA 1.860 53.952 52.037 0.091 0.000 0.674 16 A CB -0.512 18.497 19.000 0.015 0.000 0.789 16 A HN 0.481 nan 8.150 nan 0.000 0.470 17 D N 0.035 120.518 120.400 0.138 0.000 2.458 17 D HA -0.061 4.579 4.640 0.000 0.000 0.252 17 D C 2.032 178.408 176.300 0.127 0.000 1.221 17 D CA 1.317 55.388 54.000 0.119 0.000 0.985 17 D CB -0.631 40.214 40.800 0.075 0.000 1.050 17 D HN 0.595 nan 8.370 nan 0.000 0.411 18 K N 0.082 120.552 120.400 0.116 0.000 2.077 18 K HA -0.263 4.057 4.320 0.000 0.000 0.213 18 K C 2.072 178.755 176.600 0.139 0.000 1.051 18 K CA 1.553 57.909 56.287 0.114 0.000 0.929 18 K CB -0.572 32.004 32.500 0.126 0.000 0.715 18 K HN 0.182 nan 8.250 nan 0.000 0.451 19 Y N -0.328 120.021 120.300 0.083 0.000 2.226 19 Y HA 0.001 4.551 4.550 0.000 0.000 0.275 19 Y C 2.289 178.288 175.900 0.164 0.000 1.087 19 Y CA 0.770 58.934 58.100 0.108 0.000 1.086 19 Y CB -0.573 37.955 38.460 0.114 0.000 1.026 19 Y HN -0.085 nan 8.280 nan 0.000 0.484 20 F N 0.639 120.720 119.950 0.218 0.000 2.032 20 F HA -0.307 4.220 4.527 0.000 0.000 0.297 20 F C 2.282 178.112 175.800 0.049 0.000 1.125 20 F CA 1.810 59.880 58.000 0.116 0.000 1.202 20 F CB -1.117 37.935 39.000 0.088 0.000 0.958 20 F HN 0.082 nan 8.300 nan 0.000 0.491 21 A N -1.178 121.754 122.820 0.187 0.000 2.253 21 A HA -0.090 4.230 4.320 0.000 0.000 0.203 21 A C 1.957 179.539 177.584 -0.003 0.000 1.272 21 A CA 1.363 53.434 52.037 0.057 0.000 0.847 21 A CB -0.783 18.265 19.000 0.080 0.000 0.772 21 A HN 0.542 nan 8.150 nan 0.000 0.494 22 K N -1.686 118.697 120.400 -0.029 0.000 2.556 22 K HA 0.188 4.508 4.320 0.000 0.000 0.201 22 K C 1.597 178.128 176.600 -0.115 0.000 1.423 22 K CA -0.012 56.231 56.287 -0.074 0.000 1.010 22 K CB 0.438 32.883 32.500 -0.091 0.000 1.409 22 K HN 0.347 nan 8.250 nan 0.000 0.538 23 R N -0.503 119.919 120.500 -0.130 0.000 2.394 23 R HA 0.297 4.637 4.340 0.000 0.000 0.220 23 R C 1.081 177.282 176.300 -0.165 0.000 0.887 23 R CA 0.489 56.509 56.100 -0.133 0.000 1.034 23 R CB 1.006 31.223 30.300 -0.139 0.000 1.179 23 R HN -0.004 nan 8.270 nan 0.000 0.561 24 A N 2.043 124.681 122.820 -0.303 0.000 2.268 24 A HA -0.020 4.300 4.320 0.000 0.000 0.221 24 A C 1.165 178.530 177.584 -0.365 0.000 1.287 24 A CA 0.407 52.102 52.037 -0.571 0.000 0.902 24 A CB -0.130 17.914 19.000 -1.593 0.000 0.877 24 A HN 0.190 nan 8.150 nan 0.000 0.487 25 E N 0.210 120.282 120.200 -0.213 0.000 2.340 25 E HA -0.092 4.258 4.350 0.000 0.000 0.194 25 E C 1.912 178.446 176.600 -0.110 0.000 0.996 25 E CA 0.691 57.005 56.400 -0.144 0.000 0.869 25 E CB -0.810 28.826 29.700 -0.107 0.000 0.835 25 E HN 0.816 nan 8.360 nan 0.000 0.493 26 L N 1.105 122.266 121.223 -0.103 0.000 2.189 26 L HA -0.197 4.143 4.340 0.000 0.000 0.214 26 L C 2.207 179.045 176.870 -0.054 0.000 1.097 26 L CA 1.973 56.772 54.840 -0.069 0.000 0.764 26 L CB -0.845 41.187 42.059 -0.046 0.000 0.900 26 L HN -0.054 nan 8.230 nan 0.000 0.436 27 K N 2.174 122.533 120.400 -0.068 0.000 2.000 27 K HA -0.154 4.166 4.320 0.000 0.000 0.218 27 K C 1.918 178.499 176.600 -0.032 0.000 1.053 27 K CA 1.865 58.126 56.287 -0.043 0.000 0.946 27 K CB -1.003 31.462 32.500 -0.059 0.000 0.723 27 K HN 0.329 nan 8.250 nan 0.000 0.446 28 A N 0.245 123.039 122.820 -0.043 0.000 2.252 28 A HA 0.189 4.509 4.320 0.000 0.000 0.207 28 A C 1.720 179.280 177.584 -0.041 0.000 1.194 28 A CA 0.361 52.377 52.037 -0.035 0.000 0.809 28 A CB -0.634 18.344 19.000 -0.036 0.000 0.814 28 A HN 0.391 nan 8.150 nan 0.000 0.482 29 I N -1.898 118.644 120.570 -0.048 0.000 2.900 29 I HA 0.063 4.233 4.170 0.000 0.000 0.251 29 I C 1.625 177.701 176.117 -0.068 0.000 1.102 29 I CA 0.672 61.937 61.300 -0.060 0.000 1.457 29 I CB 0.032 37.992 38.000 -0.067 0.000 1.285 29 I HN 0.215 nan 8.210 nan 0.000 0.459 30 I N -0.777 119.759 120.570 -0.056 0.000 3.565 30 I HA 0.073 4.243 4.170 0.000 0.000 0.287 30 I C 1.384 177.513 176.117 0.020 0.000 1.193 30 I CA 0.543 61.805 61.300 -0.062 0.000 1.402 30 I CB -0.104 37.844 38.000 -0.086 0.000 1.284 30 I HN -0.157 nan 8.210 nan 0.000 0.454 31 S N 2.814 118.537 115.700 0.039 0.000 3.593 31 S HA 0.063 4.533 4.470 0.000 0.000 0.224 31 S C -0.151 174.472 174.600 0.040 0.000 1.333 31 S CA 0.042 58.280 58.200 0.063 0.000 1.164 31 S CB -1.394 61.837 63.200 0.051 0.000 1.281 31 S HN 0.529 nan 8.310 nan 0.000 0.457 32 D N -1.388 119.034 120.400 0.036 0.000 3.831 32 D HA 0.068 4.708 4.640 0.000 0.000 0.327 32 D C -0.925 175.391 176.300 0.026 0.000 1.505 32 D CA -0.491 53.523 54.000 0.023 0.000 0.976 32 D CB 0.711 41.513 40.800 0.003 0.000 1.421 32 D HN -0.038 nan 8.370 nan 0.000 0.624 33 V N 1.957 121.878 119.914 0.012 0.000 2.356 33 V HA 0.424 4.544 4.120 0.000 0.000 0.258 33 V C -0.272 175.821 176.094 -0.002 0.000 1.065 33 V CA 0.090 62.397 62.300 0.011 0.000 0.935 33 V CB -1.269 30.557 31.823 0.006 0.000 1.061 33 V HN 0.676 nan 8.190 nan 0.000 0.484 34 N N 3.468 122.170 118.700 0.002 0.000 3.453 34 N HA 0.535 5.275 4.740 0.000 0.000 0.350 34 N C -0.297 175.202 175.510 -0.019 0.000 1.449 34 N CA -0.252 52.782 53.050 -0.028 0.000 0.863 34 N CB 0.711 39.157 38.487 -0.068 0.000 2.022 34 N HN 0.559 nan 8.380 nan 0.000 0.473 41 W N 0.878 122.176 121.300 -0.003 0.000 3.022 41 W HA 0.308 4.968 4.660 0.000 0.000 0.335 41 W C -0.077 176.443 176.519 0.001 0.000 1.133 41 W CA -0.752 56.592 57.345 -0.001 0.000 1.219 41 W CB 2.478 31.936 29.460 -0.003 0.000 1.409 41 W HN 0.711 nan 8.180 nan 0.000 0.507 42 N N 1.817 120.406 118.700 -0.186 0.000 2.173 42 N HA -0.108 4.632 4.740 0.000 0.000 0.184 42 N C 1.718 177.181 175.510 -0.077 0.000 1.025 42 N CA 1.579 54.546 53.050 -0.138 0.000 0.852 42 N CB 0.181 38.535 38.487 -0.222 0.000 0.998 42 N HN 0.536 nan 8.380 nan 0.000 0.427 43 A N 0.672 123.407 122.820 -0.141 0.000 1.978 43 A HA -0.065 4.255 4.320 0.000 0.000 0.220 43 A C 2.357 180.015 177.584 0.124 0.000 1.170 43 A CA 1.166 53.207 52.037 0.007 0.000 0.636 43 A CB -0.488 18.537 19.000 0.042 0.000 0.810 43 A HN 0.192 nan 8.150 nan 0.000 0.448 44 V N -0.928 119.123 119.914 0.227 0.000 2.535 44 V HA -0.060 4.060 4.120 0.000 0.000 0.246 44 V C 2.196 178.363 176.094 0.122 0.000 1.045 44 V CA 1.421 63.840 62.300 0.199 0.000 1.058 44 V CB -0.392 31.583 31.823 0.253 0.000 0.689 44 V HN 0.590 nan 8.190 nan 0.000 0.461 45 L N -0.491 120.797 121.223 0.108 0.000 2.610 45 L HA 0.081 4.421 4.340 0.000 0.000 0.232 45 L C 1.944 178.846 176.870 0.053 0.000 1.149 45 L CA 0.974 55.857 54.840 0.072 0.000 0.872 45 L CB -0.223 41.872 42.059 0.060 0.000 0.992 45 L HN 0.118 nan 8.230 nan 0.000 0.447 46 K N -1.444 118.988 120.400 0.053 0.000 2.436 46 K HA 0.155 4.475 4.320 0.000 0.000 0.198 46 K C 1.537 178.170 176.600 0.056 0.000 1.174 46 K CA 0.228 56.540 56.287 0.042 0.000 0.951 46 K CB -0.047 32.466 32.500 0.021 0.000 1.040 46 K HN 0.152 nan 8.250 nan 0.000 0.536 47 L N 2.608 123.872 121.223 0.069 0.000 2.027 47 L HA -0.187 4.153 4.340 0.000 0.000 0.206 47 L C 1.842 178.769 176.870 0.095 0.000 1.074 47 L CA 1.950 56.837 54.840 0.079 0.000 0.745 47 L CB -0.635 41.474 42.059 0.083 0.000 0.898 47 L HN 0.116 nan 8.230 nan 0.000 0.433 48 Q N -0.157 119.699 119.800 0.094 0.000 2.315 48 Q HA -0.172 4.168 4.340 0.000 0.000 0.213 48 Q C 0.586 176.687 176.000 0.168 0.000 0.994 48 Q CA 1.736 57.611 55.803 0.120 0.000 0.906 48 Q CB -2.300 26.492 28.738 0.090 0.000 0.918 48 Q HN 0.622 nan 8.270 nan 0.000 0.427 49 T N -0.710 113.915 114.554 0.118 0.000 2.723 49 T HA 0.540 4.890 4.350 0.000 0.000 0.297 49 T C 0.594 175.341 174.700 0.078 0.000 0.925 49 T CA -0.091 62.068 62.100 0.097 0.000 1.030 49 T CB 0.754 69.659 68.868 0.061 0.000 0.905 49 T HN 0.561 nan 8.240 nan 0.000 0.502 50 L N 0.609 121.875 121.223 0.071 0.000 2.203 50 L HA 0.279 4.619 4.340 0.000 0.000 0.254 50 L C -1.158 175.698 176.870 -0.023 0.000 1.162 50 L CA -0.725 54.133 54.840 0.031 0.000 1.407 50 L CB -1.067 41.026 42.059 0.056 0.000 2.645 50 L HN 0.399 nan 8.230 nan 0.000 0.525 51 P HA 0.033 nan 4.420 nan 0.000 0.219 51 P C 1.078 178.278 177.300 -0.168 0.000 1.154 51 P CA 1.293 64.323 63.100 -0.116 0.000 0.826 51 P CB 0.295 31.967 31.700 -0.047 0.000 0.795 52 R N 0.510 120.910 120.500 -0.167 0.000 3.864 52 R HA -0.281 4.059 4.340 0.000 0.000 0.295 52 R C 1.285 177.443 176.300 -0.236 0.000 0.444 52 R CA 2.685 58.684 56.100 -0.168 0.000 1.092 52 R CB -2.332 27.905 30.300 -0.105 0.000 0.912 52 R HN 0.056 nan 8.270 nan 0.000 0.587 53 D N -0.182 120.111 120.400 -0.178 0.000 2.280 53 D HA -0.071 4.569 4.640 0.000 0.000 0.206 53 D C 0.377 176.541 176.300 -0.226 0.000 0.988 53 D CA 1.717 55.616 54.000 -0.168 0.000 0.886 53 D CB -0.195 40.532 40.800 -0.121 0.000 0.914 53 D HN 0.328 nan 8.370 nan 0.000 0.473 54 S N -0.015 115.501 115.700 -0.306 0.000 3.483 54 S HA 0.394 4.864 4.470 0.000 0.000 0.274 54 S C -0.636 173.425 174.600 -0.898 0.000 1.289 54 S CA -0.445 57.531 58.200 -0.375 0.000 0.938 54 S CB -0.360 62.703 63.200 -0.229 0.000 1.453 54 S HN -0.020 nan 8.310 nan 0.000 0.494 55 S N 4.036 119.370 115.700 -0.609 0.000 2.565 55 S HA 0.484 4.954 4.470 0.000 0.000 0.269 55 S C -2.189 172.338 174.600 -0.122 0.000 1.153 55 S CA -0.924 56.903 58.200 -0.621 0.000 0.835 55 S CB 2.024 64.908 63.200 -0.527 0.000 1.122 55 S HN 0.421 nan 8.310 nan 0.000 0.462 56 P HA 0.005 nan 4.420 nan 0.000 0.214 56 P C 0.673 177.981 177.300 0.014 0.000 1.162 56 P CA 0.963 64.105 63.100 0.071 0.000 0.874 56 P CB -0.107 31.670 31.700 0.129 0.000 0.784 57 S N -0.082 115.628 115.700 0.016 0.000 2.954 57 S HA 0.096 4.566 4.470 0.000 0.000 0.234 57 S C 1.366 175.942 174.600 -0.041 0.000 0.978 57 S CA 0.244 58.439 58.200 -0.009 0.000 1.045 57 S CB -0.812 62.392 63.200 0.006 0.000 0.807 57 S HN 0.213 nan 8.310 nan 0.000 0.508 58 R N 0.035 120.500 120.500 -0.059 0.000 2.419 58 R HA 0.183 4.523 4.340 0.000 0.000 0.235 58 R C 0.082 176.335 176.300 -0.079 0.000 0.899 58 R CA -0.021 56.033 56.100 -0.077 0.000 1.048 58 R CB 0.431 30.669 30.300 -0.103 0.000 1.182 58 R HN 0.401 nan 8.270 nan 0.000 0.544 59 Q N 1.489 121.245 119.800 -0.074 0.000 2.296 59 Q HA 0.084 4.424 4.340 0.000 0.000 0.262 59 Q C 0.397 176.321 176.000 -0.127 0.000 0.981 59 Q CA 0.158 55.909 55.803 -0.087 0.000 0.905 59 Q CB 1.074 29.771 28.738 -0.069 0.000 1.186 59 Q HN 0.238 nan 8.270 nan 0.000 0.399 60 R N 2.347 122.756 120.500 -0.151 0.000 2.468 60 R HA 0.196 4.536 4.340 0.000 0.000 0.280 60 R C 0.283 176.388 176.300 -0.325 0.000 0.963 60 R CA 0.171 56.146 56.100 -0.208 0.000 1.083 60 R CB -0.053 30.148 30.300 -0.164 0.000 1.200 60 R HN 0.780 nan 8.270 nan 0.000 0.541 61 N N 0.997 119.502 118.700 -0.325 0.000 3.826 61 N HA -0.351 4.389 4.740 0.000 0.000 0.217 61 N C -1.027 174.325 175.510 -0.262 0.000 0.197 61 N CA 2.160 54.939 53.050 -0.452 0.000 2.951 61 N CB -0.797 36.900 38.487 -1.317 0.000 1.282 61 N HN 0.350 nan 8.380 nan 0.000 0.338 62 R N -1.166 119.158 120.500 -0.294 0.000 1.008 62 R HA -0.146 4.194 4.340 0.000 0.000 0.429 62 R C -0.487 175.894 176.300 0.135 0.000 1.364 62 R CA 0.416 56.484 56.100 -0.053 0.000 1.225 62 R CB -1.496 28.785 30.300 -0.032 0.000 3.501 62 R HN 0.668 nan 8.270 nan 0.000 0.510 63 C N 3.086 122.496 119.300 0.183 0.000 2.523 63 C HA 0.020 4.480 4.460 0.000 0.000 0.406 63 C C 2.214 177.299 174.990 0.158 0.000 1.449 63 C CA 0.302 59.449 59.018 0.215 0.000 1.588 63 C CB 0.050 27.873 27.740 0.140 0.000 2.514 63 C HN 0.883 nan 8.230 nan 0.000 0.606 64 R N 3.095 123.699 120.500 0.174 0.000 2.122 64 R HA -0.171 4.169 4.340 0.000 0.000 0.236 64 R C 2.258 178.606 176.300 0.079 0.000 1.129 64 R CA 2.821 58.994 56.100 0.121 0.000 0.925 64 R CB -0.611 29.753 30.300 0.106 0.000 0.850 64 R HN 0.947 nan 8.270 nan 0.000 0.431 65 Q N -1.192 118.648 119.800 0.066 0.000 1.956 65 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 65 Q C 1.899 177.925 176.000 0.043 0.000 0.998 65 Q CA 3.057 58.887 55.803 0.045 0.000 0.855 65 Q CB -0.205 28.553 28.738 0.034 0.000 0.928 65 Q HN 0.671 nan 8.270 nan 0.000 0.418 66 T N -4.607 109.975 114.554 0.048 0.000 3.139 66 T HA 0.341 4.691 4.350 0.000 0.000 0.226 66 T C 1.222 175.951 174.700 0.047 0.000 1.010 66 T CA 0.533 62.658 62.100 0.042 0.000 1.487 66 T CB -0.053 68.839 68.868 0.041 0.000 1.204 66 T HN 0.422 nan 8.240 nan 0.000 0.437 67 G N 0.397 109.232 108.800 0.059 0.000 4.254 67 G HA2 0.055 4.015 3.960 0.000 0.000 0.221 67 G HA3 0.055 4.015 3.960 0.000 0.000 0.221 67 G C -0.002 174.930 174.900 0.053 0.000 0.838 67 G CA -0.488 44.644 45.100 0.053 0.000 1.093 67 G HN 0.612 nan 8.290 nan 0.000 0.761 68 R N 1.690 122.235 120.500 0.075 0.000 2.486 68 R HA 0.156 4.496 4.340 0.000 0.000 0.303 68 R C -0.396 175.953 176.300 0.082 0.000 0.958 68 R CA -0.253 55.898 56.100 0.084 0.000 1.077 68 R CB 0.832 31.193 30.300 0.102 0.000 0.921 68 R HN 0.114 nan 8.270 nan 0.000 0.406 69 P HA -0.215 nan 4.420 nan 0.000 0.211 69 P C 0.486 177.753 177.300 -0.055 0.000 1.179 69 P CA 1.411 64.480 63.100 -0.051 0.000 0.910 69 P CB -0.143 31.504 31.700 -0.089 0.000 0.785 70 H N 0.551 119.644 119.070 0.038 0.000 2.524 70 H HA -0.029 4.527 4.556 0.000 0.000 0.301 70 H C 1.243 176.645 175.328 0.123 0.000 1.033 70 H CA 1.653 57.738 56.048 0.062 0.000 1.179 70 H CB -1.319 28.471 29.762 0.048 0.000 1.446 70 H HN 0.160 nan 8.280 nan 0.000 0.617 71 G N 0.960 109.921 108.800 0.268 0.000 2.193 71 G HA2 0.062 4.022 3.960 0.000 0.000 0.275 71 G HA3 0.062 4.022 3.960 0.000 0.000 0.275 71 G C -0.823 174.243 174.900 0.276 0.000 0.882 71 G CA 0.408 45.632 45.100 0.207 0.000 1.135 71 G HN 0.250 nan 8.290 nan 0.000 0.349 72 F N 2.657 122.652 119.950 0.075 0.000 2.608 72 F HA 0.626 5.153 4.527 0.000 0.000 0.309 72 F C -1.002 174.845 175.800 0.078 0.000 1.103 72 F CA -1.260 56.779 58.000 0.066 0.000 0.954 72 F CB 1.684 40.709 39.000 0.041 0.000 1.267 72 F HN 0.213 nan 8.300 nan 0.000 0.444 73 L N 7.268 128.069 121.223 -0.703 0.000 2.457 73 L HA 0.435 4.775 4.340 0.000 0.000 0.266 73 L C 0.875 177.328 176.870 -0.696 0.000 0.979 73 L CA -0.711 53.873 54.840 -0.427 0.000 0.857 73 L CB 1.923 43.964 42.059 -0.031 0.000 1.213 73 L HN 0.772 nan 8.230 nan 0.000 0.418 74 R N 0.944 121.136 120.500 -0.513 0.000 2.119 74 R HA -0.271 4.069 4.340 0.000 0.000 0.246 74 R C 1.861 177.981 176.300 -0.299 0.000 1.146 74 R CA 1.911 57.828 56.100 -0.305 0.000 0.962 74 R CB -0.092 30.178 30.300 -0.050 0.000 0.863 74 R HN 0.398 nan 8.270 nan 0.000 0.442 75 K N 0.845 121.016 120.400 -0.382 0.000 2.000 75 K HA -0.179 4.141 4.320 0.000 0.000 0.218 75 K C 1.639 177.880 176.600 -0.598 0.000 1.053 75 K CA 1.997 57.934 56.287 -0.584 0.000 0.946 75 K CB -0.449 31.467 32.500 -0.974 0.000 0.723 75 K HN 0.171 nan 8.250 nan 0.000 0.446 76 F N -1.314 118.545 119.950 -0.151 0.000 2.698 76 F HA 0.287 4.814 4.527 0.000 0.000 0.295 76 F C 1.684 177.396 175.800 -0.145 0.000 1.124 76 F CA 0.333 58.260 58.000 -0.122 0.000 1.426 76 F CB 0.025 38.963 39.000 -0.104 0.000 1.120 76 F HN 0.330 nan 8.300 nan 0.000 0.583 77 G N 0.727 109.441 108.800 -0.145 0.000 2.162 77 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 77 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 77 G C -0.028 174.823 174.900 -0.082 0.000 0.976 77 G CA 0.137 45.125 45.100 -0.186 0.000 0.655 77 G HN 0.185 nan 8.290 nan 0.000 0.533 78 L N 0.901 122.091 121.223 -0.056 0.000 2.335 78 L HA 0.782 5.122 4.340 0.000 0.000 0.268 78 L C 1.288 178.168 176.870 0.017 0.000 1.016 78 L CA -0.048 54.806 54.840 0.023 0.000 0.805 78 L CB 1.430 43.504 42.059 0.024 0.000 1.311 78 L HN 0.405 nan 8.230 nan 0.000 0.456 79 S N -0.441 115.304 115.700 0.075 0.000 2.617 79 S HA 0.256 4.726 4.470 0.000 0.000 0.269 79 S C 1.103 175.730 174.600 0.045 0.000 1.292 79 S CA -0.278 57.981 58.200 0.098 0.000 1.010 79 S CB 0.627 63.890 63.200 0.105 0.000 0.944 79 S HN 0.672 nan 8.310 nan 0.000 0.536 80 R N 0.699 121.235 120.500 0.059 0.000 2.154 80 R HA -0.152 4.188 4.340 0.000 0.000 0.248 80 R C 1.478 177.779 176.300 0.002 0.000 1.155 80 R CA 1.918 58.036 56.100 0.031 0.000 0.979 80 R CB -0.793 29.536 30.300 0.048 0.000 0.869 80 R HN 0.769 nan 8.270 nan 0.000 0.452 81 I N 0.868 121.445 120.570 0.011 0.000 2.188 81 I HA -0.177 3.993 4.170 0.000 0.000 0.237 81 I C 1.994 178.096 176.117 -0.023 0.000 1.073 81 I CA 0.895 62.194 61.300 -0.003 0.000 1.359 81 I CB -0.332 37.675 38.000 0.010 0.000 1.083 81 I HN 0.038 nan 8.210 nan 0.000 0.412 82 K N 0.960 121.351 120.400 -0.014 0.000 2.127 82 K HA -0.165 4.155 4.320 0.000 0.000 0.208 82 K C 2.068 178.623 176.600 -0.075 0.000 1.047 82 K CA 1.172 57.442 56.287 -0.028 0.000 0.927 82 K CB -1.209 31.288 32.500 -0.005 0.000 0.716 82 K HN 0.229 nan 8.250 nan 0.000 0.450 83 V N 1.314 121.162 119.914 -0.110 0.000 2.255 83 V HA -0.275 3.845 4.120 0.000 0.000 0.247 83 V C 2.698 178.668 176.094 -0.207 0.000 1.051 83 V CA 2.183 64.341 62.300 -0.238 0.000 1.018 83 V CB -0.519 31.126 31.823 -0.296 0.000 0.641 83 V HN 0.367 nan 8.190 nan 0.000 0.445 84 R N -0.048 120.374 120.500 -0.130 0.000 2.082 84 R HA -0.234 4.106 4.340 0.000 0.000 0.234 84 R C 2.374 178.626 176.300 -0.079 0.000 1.136 84 R CA 2.312 58.356 56.100 -0.095 0.000 0.935 84 R CB -0.370 29.896 30.300 -0.055 0.000 0.842 84 R HN 0.621 nan 8.270 nan 0.000 0.430 85 E N -0.368 119.796 120.200 -0.061 0.000 2.048 85 E HA -0.264 4.086 4.350 0.000 0.000 0.202 85 E C 1.944 178.511 176.600 -0.054 0.000 1.021 85 E CA 1.698 58.070 56.400 -0.046 0.000 0.825 85 E CB -0.199 29.481 29.700 -0.033 0.000 0.756 85 E HN 0.534 nan 8.360 nan 0.000 0.454 86 A N 1.149 123.927 122.820 -0.070 0.000 1.858 86 A HA -0.085 4.235 4.320 0.000 0.000 0.216 86 A C 2.349 179.882 177.584 -0.086 0.000 1.190 86 A CA 1.718 53.712 52.037 -0.071 0.000 0.617 86 A CB -0.768 18.186 19.000 -0.078 0.000 0.827 86 A HN 0.328 nan 8.150 nan 0.000 0.443 87 A N -1.620 121.119 122.820 -0.135 0.000 2.234 87 A HA -0.058 4.262 4.320 0.000 0.000 0.216 87 A C 1.926 179.461 177.584 -0.081 0.000 1.167 87 A CA 1.699 53.653 52.037 -0.138 0.000 0.698 87 A CB -0.425 18.444 19.000 -0.219 0.000 0.779 87 A HN 0.430 nan 8.150 nan 0.000 0.475 88 M N -1.649 117.913 119.600 -0.064 0.000 2.501 88 M HA 0.137 4.617 4.480 0.000 0.000 0.261 88 M C 1.900 178.182 176.300 -0.029 0.000 1.129 88 M CA 0.879 56.155 55.300 -0.041 0.000 1.126 88 M CB -0.537 32.041 32.600 -0.035 0.000 1.359 88 M HN 0.425 nan 8.290 nan 0.000 0.471 89 R N -0.804 119.678 120.500 -0.030 0.000 2.206 89 R HA 0.225 4.565 4.340 0.000 0.000 0.198 89 R C 1.065 177.354 176.300 -0.017 0.000 0.986 89 R CA 0.829 56.917 56.100 -0.020 0.000 1.029 89 R CB 0.429 30.718 30.300 -0.019 0.000 0.966 89 R HN 0.464 nan 8.270 nan 0.000 0.487 90 G N 0.673 109.459 108.800 -0.023 0.000 2.151 90 G HA2 -0.143 3.817 3.960 0.000 0.000 0.140 90 G HA3 -0.143 3.817 3.960 0.000 0.000 0.140 90 G C 0.470 175.363 174.900 -0.013 0.000 1.020 90 G CA -0.234 44.857 45.100 -0.015 0.000 0.688 90 G HN 0.172 nan 8.290 nan 0.000 0.500 91 E N -0.122 120.065 120.200 -0.021 0.000 2.204 91 E HA 0.032 4.382 4.350 0.000 0.000 0.194 91 E C 1.161 177.757 176.600 -0.007 0.000 0.989 91 E CA 0.705 57.096 56.400 -0.015 0.000 0.824 91 E CB 0.397 30.083 29.700 -0.024 0.000 0.756 91 E HN 0.684 nan 8.360 nan 0.000 0.477 92 I N 3.752 124.309 120.570 -0.022 0.000 2.355 92 I HA 0.183 4.353 4.170 0.000 0.000 0.288 92 I C -2.202 173.930 176.117 0.025 0.000 0.999 92 I CA -2.272 59.030 61.300 0.004 0.000 1.163 92 I CB 1.608 39.562 38.000 -0.077 0.000 1.316 92 I HN -0.211 nan 8.210 nan 0.000 0.454 93 P HA 0.158 nan 4.420 nan 0.000 0.275 93 P C 0.771 178.106 177.300 0.057 0.000 1.227 93 P CA 0.274 63.400 63.100 0.043 0.000 0.781 93 P CB 1.431 33.154 31.700 0.038 0.000 0.906 94 G N 1.545 110.369 108.800 0.039 0.000 2.328 94 G HA2 -0.288 3.672 3.960 0.000 0.000 0.256 94 G HA3 -0.288 3.672 3.960 0.000 0.000 0.256 94 G C -0.089 174.839 174.900 0.048 0.000 1.014 94 G CA 0.202 45.326 45.100 0.040 0.000 0.620 94 G HN 0.593 nan 8.290 nan 0.000 0.530 95 L N 1.694 122.951 121.223 0.055 0.000 2.313 95 L HA 0.688 5.028 4.340 0.000 0.000 0.282 95 L C 0.433 177.309 176.870 0.010 0.000 1.092 95 L CA 0.361 55.226 54.840 0.043 0.000 0.831 95 L CB 0.651 42.718 42.059 0.014 0.000 1.159 95 L HN 0.611 nan 8.230 nan 0.000 0.442 96 K N 2.925 123.336 120.400 0.019 0.000 2.499 96 K HA 0.503 4.823 4.320 0.000 0.000 0.277 96 K C -0.977 175.640 176.600 0.028 0.000 1.025 96 K CA -1.115 55.181 56.287 0.015 0.000 0.900 96 K CB 0.864 33.376 32.500 0.020 0.000 1.494 96 K HN 0.000 nan 8.250 nan 0.000 0.442 97 K N 1.399 121.816 120.400 0.029 0.000 2.366 97 K HA 0.088 4.408 4.320 0.000 0.000 0.279 97 K C -0.028 176.619 176.600 0.078 0.000 1.098 97 K CA 0.348 56.662 56.287 0.045 0.000 1.087 97 K CB 0.075 32.594 32.500 0.033 0.000 0.901 97 K HN 0.690 nan 8.250 nan 0.000 0.463 98 A N 2.885 125.773 122.820 0.114 0.000 2.406 98 A HA 0.365 4.685 4.320 0.000 0.000 0.243 98 A C 0.019 177.760 177.584 0.262 0.000 1.082 98 A CA -0.025 52.126 52.037 0.190 0.000 0.786 98 A CB 0.255 19.389 19.000 0.222 0.000 1.029 98 A HN 0.767 nan 8.150 nan 0.000 0.495 99 S N -0.485 115.449 115.700 0.389 0.000 2.602 99 S HA 0.576 5.046 4.470 0.000 0.000 0.301 99 S C -0.966 173.906 174.600 0.452 0.000 1.091 99 S CA -0.250 58.137 58.200 0.311 0.000 0.895 99 S CB -0.408 62.860 63.200 0.114 0.000 1.090 99 S HN 2.128 nan 8.310 nan 0.000 0.449 100 W N 0.000 121.303 121.300 0.004 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.347 57.345 0.004 0.000 1.226 100 W CB 0.000 29.463 29.460 0.005 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535