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 1yo3_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSVVKNVDMT EEMQIDAIDC ANQALQKYNV EKDIAAHIKK EFDRKYDPTW DATA SEQUENCE HCVVGRNFGS YVTHETKNFI YFYIGQVAIL LFKSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.929 174.900 0.048 0.000 0.946 -1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 0 S N -0.525 115.204 115.700 0.048 0.000 3.608 0 S HA -0.132 4.338 4.470 0.000 0.000 0.382 0 S C -0.218 174.443 174.600 0.102 0.000 0.945 0 S CA 0.815 59.050 58.200 0.058 0.000 1.256 0 S CB -1.366 61.834 63.200 0.001 0.000 0.913 0 S HN 1.225 nan 8.310 nan 0.000 0.518 1 V N 1.335 121.318 119.914 0.115 0.000 2.638 1 V HA 0.572 4.692 4.120 0.000 0.000 0.306 1 V C 0.094 176.309 176.094 0.202 0.000 1.052 1 V CA -0.753 61.637 62.300 0.151 0.000 0.885 1 V CB 2.332 34.221 31.823 0.110 0.000 0.999 1 V HN 0.241 nan 8.190 nan 0.000 0.424 2 V N 5.596 125.701 119.914 0.319 0.000 2.417 2 V HA 0.671 4.791 4.120 0.000 0.000 0.291 2 V C -0.159 176.188 176.094 0.421 0.000 1.024 2 V CA -0.596 61.922 62.300 0.363 0.000 0.861 2 V CB 1.653 33.757 31.823 0.468 0.000 0.985 2 V HN 1.023 nan 8.190 nan 0.000 0.436 3 K N 3.007 123.596 120.400 0.316 0.000 2.536 3 K HA 0.485 4.805 4.320 0.000 0.000 0.269 3 K C -0.809 175.940 176.600 0.249 0.000 0.965 3 K CA -0.849 55.651 56.287 0.353 0.000 0.860 3 K CB 2.082 34.715 32.500 0.222 0.000 1.423 3 K HN 0.480 nan 8.250 nan 0.000 0.438 4 N N 0.793 119.659 118.700 0.275 0.000 2.467 4 N HA -0.018 4.723 4.740 0.000 0.000 0.262 4 N C 1.281 176.860 175.510 0.116 0.000 1.234 4 N CA 0.081 53.224 53.050 0.155 0.000 0.952 4 N CB 1.345 39.940 38.487 0.180 0.000 1.158 4 N HN 0.572 nan 8.380 nan 0.000 0.463 5 V N -0.229 119.728 119.914 0.073 0.000 2.568 5 V HA -0.171 3.949 4.120 0.000 0.000 0.253 5 V C 1.081 177.212 176.094 0.063 0.000 1.072 5 V CA 1.664 63.999 62.300 0.058 0.000 1.084 5 V CB -0.444 31.402 31.823 0.038 0.000 0.676 5 V HN 0.576 nan 8.190 nan 0.000 0.469 6 D N -0.110 120.336 120.400 0.077 0.000 2.347 6 D HA 0.098 4.738 4.640 0.000 0.000 0.215 6 D C 1.172 177.522 176.300 0.084 0.000 0.976 6 D CA 0.601 54.647 54.000 0.075 0.000 0.884 6 D CB -0.054 40.794 40.800 0.080 0.000 0.915 6 D HN 0.539 nan 8.370 nan 0.000 0.526 7 M N 1.624 121.288 119.600 0.108 0.000 3.237 7 M HA 0.070 4.550 4.480 0.000 0.000 0.266 7 M C 0.240 176.567 176.300 0.046 0.000 1.456 7 M CA -0.068 55.291 55.300 0.098 0.000 1.593 7 M CB -0.272 32.419 32.600 0.150 0.000 1.129 7 M HN -0.302 nan 8.290 nan 0.000 0.547 8 T N 0.708 115.272 114.554 0.017 0.000 2.734 8 T HA 0.002 4.352 4.350 0.000 0.000 0.314 8 T C 1.148 175.847 174.700 -0.001 0.000 1.057 8 T CA 0.283 62.389 62.100 0.010 0.000 1.047 8 T CB 0.769 69.639 68.868 0.004 0.000 0.991 8 T HN 0.791 nan 8.240 nan 0.000 0.540 9 E N 1.059 121.261 120.200 0.003 0.000 2.070 9 E HA -0.176 4.174 4.350 0.000 0.000 0.197 9 E C 1.877 178.474 176.600 -0.005 0.000 1.004 9 E CA 2.164 58.562 56.400 -0.004 0.000 0.805 9 E CB -0.268 29.433 29.700 0.001 0.000 0.744 9 E HN 0.732 nan 8.360 nan 0.000 0.451 10 E N -0.193 120.012 120.200 0.008 0.000 2.110 10 E HA -0.162 4.188 4.350 0.000 0.000 0.193 10 E C 2.073 178.693 176.600 0.032 0.000 0.988 10 E CA 1.566 57.982 56.400 0.027 0.000 0.804 10 E CB -0.310 29.418 29.700 0.047 0.000 0.745 10 E HN 0.448 nan 8.360 nan 0.000 0.458 11 M N -0.163 119.420 119.600 -0.029 0.000 2.200 11 M HA -0.178 4.302 4.480 0.000 0.000 0.265 11 M C 2.363 178.670 176.300 0.012 0.000 1.066 11 M CA 1.685 56.914 55.300 -0.118 0.000 1.127 11 M CB -0.046 32.372 32.600 -0.303 0.000 1.379 11 M HN 0.186 nan 8.290 nan 0.000 0.420 12 Q N 0.607 120.388 119.800 -0.032 0.000 2.050 12 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 12 Q C 1.819 177.743 176.000 -0.127 0.000 0.980 12 Q CA 2.034 57.773 55.803 -0.105 0.000 0.840 12 Q CB -0.258 28.418 28.738 -0.103 0.000 0.898 12 Q HN 0.629 nan 8.270 nan 0.000 0.424 13 I N 1.213 121.748 120.570 -0.058 0.000 2.208 13 I HA -0.298 3.872 4.170 0.000 0.000 0.245 13 I C 1.757 177.874 176.117 -0.001 0.000 1.097 13 I CA 1.338 62.614 61.300 -0.041 0.000 1.363 13 I CB -0.291 37.702 38.000 -0.011 0.000 1.051 13 I HN 0.250 nan 8.210 nan 0.000 0.413 14 D N 0.833 121.275 120.400 0.070 0.000 2.144 14 D HA -0.132 4.508 4.640 0.000 0.000 0.199 14 D C 2.240 178.689 176.300 0.248 0.000 0.984 14 D CA 1.473 55.570 54.000 0.161 0.000 0.834 14 D CB -0.136 40.798 40.800 0.224 0.000 0.955 14 D HN 0.357 nan 8.370 nan 0.000 0.465 15 A N 0.576 123.505 122.820 0.181 0.000 1.877 15 A HA -0.131 4.189 4.320 0.000 0.000 0.216 15 A C 2.368 179.906 177.584 -0.078 0.000 1.186 15 A CA 0.910 52.904 52.037 -0.073 0.000 0.620 15 A CB -0.682 18.101 19.000 -0.362 0.000 0.822 15 A HN 0.194 nan 8.150 nan 0.000 0.443 16 I N -0.125 120.300 120.570 -0.242 0.000 2.179 16 I HA -0.243 3.927 4.170 0.000 0.000 0.242 16 I C 1.964 178.113 176.117 0.053 0.000 1.088 16 I CA 1.530 62.752 61.300 -0.131 0.000 1.357 16 I CB -0.516 37.361 38.000 -0.204 0.000 1.051 16 I HN 0.230 nan 8.210 nan 0.000 0.409 17 D N 0.230 120.654 120.400 0.041 0.000 2.104 17 D HA -0.220 4.420 4.640 0.000 0.000 0.194 17 D C 2.213 178.577 176.300 0.107 0.000 0.994 17 D CA 1.265 55.305 54.000 0.067 0.000 0.830 17 D CB -0.628 40.206 40.800 0.056 0.000 0.959 17 D HN 0.378 nan 8.370 nan 0.000 0.452 18 C N 0.763 120.148 119.300 0.141 0.000 2.429 18 C HA -0.012 4.448 4.460 0.000 0.000 0.277 18 C C 2.845 177.951 174.990 0.194 0.000 1.262 18 C CA 1.258 60.386 59.018 0.183 0.000 1.733 18 C CB -1.076 26.781 27.740 0.196 0.000 2.010 18 C HN 0.345 nan 8.230 nan 0.000 0.483 19 A N 0.668 123.593 122.820 0.175 0.000 1.877 19 A HA -0.152 4.168 4.320 0.000 0.000 0.216 19 A C 2.000 179.656 177.584 0.120 0.000 1.186 19 A CA 1.988 54.121 52.037 0.160 0.000 0.620 19 A CB -0.724 18.429 19.000 0.255 0.000 0.822 19 A HN 0.706 nan 8.150 nan 0.000 0.443 20 N N -0.378 118.393 118.700 0.118 0.000 2.120 20 N HA -0.198 4.542 4.740 0.000 0.000 0.188 20 N C 1.926 177.461 175.510 0.042 0.000 1.024 20 N CA 1.630 54.723 53.050 0.073 0.000 0.852 20 N CB -0.430 38.096 38.487 0.064 0.000 1.003 20 N HN 0.786 nan 8.380 nan 0.000 0.424 21 Q N 0.442 120.277 119.800 0.059 0.000 2.079 21 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 21 Q C 1.865 177.819 176.000 -0.077 0.000 0.974 21 Q CA 1.414 57.225 55.803 0.013 0.000 0.840 21 Q CB -0.033 28.759 28.738 0.090 0.000 0.898 21 Q HN 0.321 nan 8.270 nan 0.000 0.430 22 A N 0.825 123.649 122.820 0.008 0.000 1.902 22 A HA -0.138 4.182 4.320 0.000 0.000 0.217 22 A C 2.036 179.637 177.584 0.028 0.000 1.181 22 A CA 1.152 53.187 52.037 -0.004 0.000 0.623 22 A CB -0.668 18.455 19.000 0.205 0.000 0.818 22 A HN 0.444 nan 8.150 nan 0.000 0.443 23 L N -0.799 120.440 121.223 0.026 0.000 2.201 23 L HA -0.191 4.149 4.340 0.000 0.000 0.212 23 L C 2.794 179.649 176.870 -0.025 0.000 1.105 23 L CA 1.525 56.375 54.840 0.017 0.000 0.775 23 L CB -0.333 41.738 42.059 0.019 0.000 0.913 23 L HN 0.608 nan 8.230 nan 0.000 0.440 24 Q N 0.345 120.109 119.800 -0.060 0.000 2.119 24 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 24 Q C 1.964 177.863 176.000 -0.168 0.000 0.972 24 Q CA 1.429 57.178 55.803 -0.090 0.000 0.847 24 Q CB 0.228 28.917 28.738 -0.081 0.000 0.903 24 Q HN 0.436 nan 8.270 nan 0.000 0.433 25 K N -1.254 118.966 120.400 -0.299 0.000 2.202 25 K HA 0.052 4.372 4.320 0.000 0.000 0.201 25 K C -0.340 175.900 176.600 -0.600 0.000 1.051 25 K CA 0.336 56.280 56.287 -0.571 0.000 0.977 25 K CB 0.515 32.416 32.500 -0.998 0.000 0.792 25 K HN 0.045 nan 8.250 nan 0.000 0.469 26 Y N 0.053 120.300 120.300 -0.090 0.000 2.485 26 Y HA 0.242 4.792 4.550 0.000 0.000 0.345 26 Y C 0.691 176.569 175.900 -0.037 0.000 0.998 26 Y CA -1.222 56.842 58.100 -0.061 0.000 1.059 26 Y CB 1.274 39.694 38.460 -0.067 0.000 1.234 26 Y HN -0.160 nan 8.280 nan 0.000 0.461 27 N N 0.117 118.905 118.700 0.147 0.000 2.402 27 N HA 0.059 4.799 4.740 0.000 0.000 0.174 27 N C -0.380 175.170 175.510 0.067 0.000 1.027 27 N CA 0.473 53.569 53.050 0.077 0.000 0.891 27 N CB 0.401 38.919 38.487 0.052 0.000 1.016 27 N HN 0.263 nan 8.380 nan 0.000 0.439 28 V N 2.159 122.115 119.914 0.071 0.000 2.432 28 V HA 0.107 4.227 4.120 0.000 0.000 0.275 28 V C 1.217 177.327 176.094 0.026 0.000 1.043 28 V CA -0.295 62.028 62.300 0.038 0.000 0.925 28 V CB 1.615 33.451 31.823 0.022 0.000 0.985 28 V HN 0.147 nan 8.190 nan 0.000 0.466 29 E N 3.041 123.258 120.200 0.029 0.000 2.118 29 E HA -0.250 4.100 4.350 0.000 0.000 0.195 29 E C 1.964 178.570 176.600 0.010 0.000 0.992 29 E CA 1.314 57.729 56.400 0.026 0.000 0.804 29 E CB 0.079 29.805 29.700 0.044 0.000 0.741 29 E HN 0.650 nan 8.360 nan 0.000 0.458 30 K N 0.879 121.286 120.400 0.012 0.000 2.097 30 K HA -0.199 4.121 4.320 0.000 0.000 0.206 30 K C 1.404 177.971 176.600 -0.056 0.000 1.049 30 K CA 1.752 58.036 56.287 -0.004 0.000 0.933 30 K CB 0.135 32.641 32.500 0.009 0.000 0.717 30 K HN -0.003 nan 8.250 nan 0.000 0.442 31 D N 0.647 120.993 120.400 -0.090 0.000 2.149 31 D HA -0.112 4.528 4.640 0.000 0.000 0.201 31 D C 1.945 178.104 176.300 -0.235 0.000 0.972 31 D CA 0.995 54.864 54.000 -0.219 0.000 0.835 31 D CB -0.104 40.520 40.800 -0.293 0.000 0.966 31 D HN 0.292 nan 8.370 nan 0.000 0.476 32 I N 1.428 121.948 120.570 -0.083 0.000 2.127 32 I HA -0.279 3.891 4.170 0.000 0.000 0.241 32 I C 2.533 178.655 176.117 0.009 0.000 1.075 32 I CA 1.205 62.517 61.300 0.021 0.000 1.334 32 I CB -0.263 37.764 38.000 0.044 0.000 1.040 32 I HN -0.076 nan 8.210 nan 0.000 0.405 33 A N 0.733 123.529 122.820 -0.040 0.000 1.883 33 A HA -0.224 4.096 4.320 0.000 0.000 0.217 33 A C 2.541 180.081 177.584 -0.074 0.000 1.186 33 A CA 2.089 54.082 52.037 -0.074 0.000 0.624 33 A CB -1.004 17.940 19.000 -0.093 0.000 0.822 33 A HN 0.453 nan 8.150 nan 0.000 0.444 34 A N -1.069 121.706 122.820 -0.075 0.000 1.940 34 A HA -0.203 4.117 4.320 0.000 0.000 0.219 34 A C 2.002 179.553 177.584 -0.054 0.000 1.176 34 A CA 2.192 54.181 52.037 -0.080 0.000 0.631 34 A CB -0.881 18.060 19.000 -0.097 0.000 0.814 34 A HN 0.816 nan 8.150 nan 0.000 0.446 35 H N -0.182 118.815 119.070 -0.122 0.000 2.353 35 H HA -0.035 4.521 4.556 0.000 0.000 0.300 35 H C 1.724 177.047 175.328 -0.009 0.000 1.090 35 H CA 2.044 58.066 56.048 -0.042 0.000 1.327 35 H CB -0.212 29.586 29.762 0.061 0.000 1.383 35 H HN 0.446 nan 8.280 nan 0.000 0.508 36 I N 0.378 120.952 120.570 0.007 0.000 2.202 36 I HA -0.246 3.924 4.170 0.000 0.000 0.242 36 I C 2.640 178.676 176.117 -0.136 0.000 1.091 36 I CA 1.554 62.812 61.300 -0.069 0.000 1.368 36 I CB -0.360 37.590 38.000 -0.082 0.000 1.058 36 I HN 0.288 nan 8.210 nan 0.000 0.410 37 K N 1.870 122.191 120.400 -0.132 0.000 2.032 37 K HA -0.288 4.032 4.320 0.000 0.000 0.209 37 K C 2.257 178.813 176.600 -0.073 0.000 1.048 37 K CA 1.989 58.210 56.287 -0.110 0.000 0.927 37 K CB -0.154 32.273 32.500 -0.122 0.000 0.712 37 K HN 0.149 nan 8.250 nan 0.000 0.441 38 K N 0.404 120.744 120.400 -0.101 0.000 2.032 38 K HA -0.179 4.142 4.320 0.000 0.000 0.209 38 K C 1.886 178.415 176.600 -0.118 0.000 1.048 38 K CA 1.761 57.989 56.287 -0.099 0.000 0.927 38 K CB 0.009 32.442 32.500 -0.111 0.000 0.712 38 K HN 0.169 nan 8.250 nan 0.000 0.441 39 E N 0.021 120.113 120.200 -0.180 0.000 2.077 39 E HA -0.168 4.182 4.350 0.000 0.000 0.193 39 E C 1.988 178.518 176.600 -0.117 0.000 0.989 39 E CA 1.035 57.337 56.400 -0.164 0.000 0.800 39 E CB -0.269 29.315 29.700 -0.194 0.000 0.746 39 E HN 0.318 nan 8.360 nan 0.000 0.452 40 F N 2.005 121.751 119.950 -0.339 0.000 2.186 40 F HA -0.141 4.386 4.527 0.000 0.000 0.299 40 F C 2.049 177.649 175.800 -0.333 0.000 1.090 40 F CA 1.094 58.776 58.000 -0.531 0.000 1.307 40 F CB -0.253 38.060 39.000 -1.145 0.000 1.019 40 F HN -0.057 nan 8.300 nan 0.000 0.489 41 D N -0.425 119.989 120.400 0.023 0.000 2.104 41 D HA -0.193 4.447 4.640 0.000 0.000 0.194 41 D C 2.401 178.717 176.300 0.028 0.000 0.994 41 D CA 1.109 55.200 54.000 0.152 0.000 0.830 41 D CB -0.379 40.475 40.800 0.089 0.000 0.959 41 D HN 0.179 nan 8.370 nan 0.000 0.452 42 R N 0.669 121.130 120.500 -0.066 0.000 2.066 42 R HA -0.102 4.238 4.340 0.000 0.000 0.232 42 R C 2.118 178.308 176.300 -0.183 0.000 1.131 42 R CA 1.437 57.474 56.100 -0.106 0.000 0.955 42 R CB 0.058 30.287 30.300 -0.119 0.000 0.851 42 R HN 0.026 nan 8.270 nan 0.000 0.432 43 K N -1.313 118.893 120.400 -0.323 0.000 2.137 43 K HA -0.079 4.241 4.320 0.000 0.000 0.202 43 K C 0.554 176.749 176.600 -0.675 0.000 1.052 43 K CA 0.964 56.900 56.287 -0.584 0.000 0.961 43 K CB 0.286 32.262 32.500 -0.874 0.000 0.741 43 K HN 0.180 nan 8.250 nan 0.000 0.452 44 Y N 1.265 121.422 120.300 -0.239 0.000 2.557 44 Y HA 0.242 4.792 4.550 0.000 0.000 0.247 44 Y C -0.985 175.038 175.900 0.205 0.000 1.164 44 Y CA -0.920 57.140 58.100 -0.067 0.000 1.218 44 Y CB 0.689 39.022 38.460 -0.211 0.000 1.210 44 Y HN 0.030 nan 8.280 nan 0.000 0.529 45 D N -0.347 120.204 120.400 0.253 0.000 10.707 45 D HA -0.117 4.523 4.640 0.000 0.000 0.329 45 D C -2.747 173.739 176.300 0.311 0.000 3.123 45 D CA 0.174 54.303 54.000 0.216 0.000 2.734 45 D CB -0.083 40.804 40.800 0.145 0.000 1.209 45 D HN 0.059 nan 8.370 nan 0.000 0.938 46 P HA 0.190 nan 4.420 nan 0.000 0.274 46 P C -0.517 176.752 177.300 -0.051 0.000 1.246 46 P CA -0.118 63.041 63.100 0.099 0.000 0.795 46 P CB 0.602 32.330 31.700 0.047 0.000 1.006 47 T N 1.583 116.036 114.554 -0.169 0.000 2.786 47 T HA 0.319 4.669 4.350 0.000 0.000 0.283 47 T C -0.604 173.805 174.700 -0.485 0.000 0.992 47 T CA -0.088 61.886 62.100 -0.211 0.000 0.954 47 T CB 0.214 68.989 68.868 -0.155 0.000 0.934 47 T HN 0.305 nan 8.240 nan 0.000 0.440 48 W N 1.648 122.697 121.300 -0.418 0.000 2.415 48 W HA 0.593 5.253 4.660 0.000 0.000 0.355 48 W C 0.436 176.356 176.519 -0.998 0.000 1.161 48 W CA -0.361 56.673 57.345 -0.517 0.000 1.315 48 W CB 0.717 30.055 29.460 -0.204 0.000 1.261 48 W HN 0.686 nan 8.180 nan 0.000 0.636 49 H N -0.011 118.805 119.070 -0.423 0.000 2.930 49 H HA 0.572 5.128 4.556 0.000 0.000 0.371 49 H C -1.211 173.656 175.328 -0.769 0.000 1.169 49 H CA -0.860 54.721 56.048 -0.778 0.000 1.157 49 H CB 2.026 30.962 29.762 -1.377 0.000 1.789 49 H HN 0.468 nan 8.280 nan 0.000 0.547 50 C N 2.964 122.033 119.300 -0.386 0.000 2.782 50 C HA 0.719 5.179 4.460 0.000 0.000 0.328 50 C C -1.307 173.539 174.990 -0.239 0.000 1.145 50 C CA -0.414 58.437 59.018 -0.278 0.000 1.358 50 C CB 0.136 27.742 27.740 -0.224 0.000 1.841 50 C HN 0.760 nan 8.230 nan 0.000 0.477 51 V N 4.001 123.750 119.914 -0.274 0.000 2.656 51 V HA 0.927 5.047 4.120 0.000 0.000 0.307 51 V C -0.884 175.004 176.094 -0.343 0.000 1.051 51 V CA -0.439 61.611 62.300 -0.418 0.000 0.893 51 V CB 1.426 32.637 31.823 -1.020 0.000 0.999 51 V HN 0.698 nan 8.190 nan 0.000 0.426 52 V N 4.361 124.157 119.914 -0.196 0.000 2.604 52 V HA 0.955 5.075 4.120 0.000 0.000 0.305 52 V C 0.973 177.083 176.094 0.027 0.000 1.043 52 V CA 0.753 62.980 62.300 -0.122 0.000 0.888 52 V CB 0.933 32.702 31.823 -0.090 0.000 0.995 52 V HN 1.926 nan 8.190 nan 0.000 0.429 53 G N 4.911 113.723 108.800 0.020 0.000 2.562 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.250 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.250 53 G C 0.210 175.284 174.900 0.290 0.000 1.269 53 G CA 0.518 45.689 45.100 0.119 0.000 0.919 53 G HN 1.265 nan 8.290 nan 0.000 0.574 54 R N -0.590 120.040 120.500 0.217 0.000 2.600 54 R HA 0.409 4.749 4.340 0.000 0.000 0.392 54 R C 0.420 176.646 176.300 -0.123 0.000 1.032 54 R CA 0.151 56.327 56.100 0.126 0.000 1.139 54 R CB 0.304 30.655 30.300 0.086 0.000 1.400 54 R HN 0.366 nan 8.270 nan 0.000 0.566 55 N N 1.318 119.997 118.700 -0.035 0.000 2.642 55 N HA 0.160 4.901 4.740 0.000 0.000 0.308 55 N C -1.351 174.139 175.510 -0.035 0.000 1.914 55 N CA -0.841 52.146 53.050 -0.106 0.000 0.893 55 N CB 0.303 38.776 38.487 -0.022 0.000 1.322 55 N HN 0.267 nan 8.380 nan 0.000 0.490 56 F N -1.442 118.518 119.950 0.017 0.000 2.541 56 F HA 0.873 5.400 4.527 0.000 0.000 0.331 56 F C 0.954 176.774 175.800 0.033 0.000 1.057 56 F CA -1.572 56.440 58.000 0.021 0.000 0.975 56 F CB 0.127 39.140 39.000 0.021 0.000 1.246 56 F HN -0.057 nan 8.300 nan 0.000 0.484 57 G N 0.984 109.969 108.800 0.308 0.000 2.403 57 G HA2 0.382 4.342 3.960 0.000 0.000 0.259 57 G HA3 0.382 4.342 3.960 0.000 0.000 0.259 57 G C -0.527 174.586 174.900 0.356 0.000 1.244 57 G CA -0.526 44.705 45.100 0.218 0.000 0.849 57 G HN 0.776 nan 8.290 nan 0.000 0.532 58 S N 0.368 116.205 115.700 0.228 0.000 2.573 58 S HA 0.251 4.721 4.470 0.000 0.000 0.277 58 S C -0.685 174.099 174.600 0.307 0.000 1.346 58 S CA 0.331 58.689 58.200 0.263 0.000 1.034 58 S CB 0.629 63.900 63.200 0.119 0.000 0.879 58 S HN 0.565 nan 8.310 nan 0.000 0.528 59 Y N 1.001 121.387 120.300 0.143 0.000 2.470 59 Y HA 0.480 5.030 4.550 0.000 0.000 0.341 59 Y C -1.247 174.676 175.900 0.039 0.000 1.021 59 Y CA -0.834 57.320 58.100 0.090 0.000 1.025 59 Y CB 1.044 39.577 38.460 0.122 0.000 1.266 59 Y HN 0.378 nan 8.280 nan 0.000 0.448 60 V N 5.259 124.811 119.914 -0.603 0.000 2.370 60 V HA 0.420 4.540 4.120 0.000 0.000 0.283 60 V C 0.039 175.671 176.094 -0.770 0.000 1.023 60 V CA -0.389 61.612 62.300 -0.497 0.000 0.857 60 V CB 1.359 32.979 31.823 -0.339 0.000 0.985 60 V HN 0.844 nan 8.190 nan 0.000 0.443 61 T N 2.525 116.868 114.554 -0.353 0.000 2.907 61 T HA 0.477 4.827 4.350 0.000 0.000 0.284 61 T C -0.006 174.604 174.700 -0.149 0.000 1.004 61 T CA -0.568 61.489 62.100 -0.072 0.000 1.063 61 T CB 0.910 69.859 68.868 0.135 0.000 0.992 61 T HN 0.632 nan 8.240 nan 0.000 0.483 62 H N 0.868 119.946 119.070 0.013 0.000 2.509 62 H HA 0.228 4.784 4.556 0.000 0.000 0.360 62 H C 0.470 175.829 175.328 0.051 0.000 1.398 62 H CA -0.487 55.572 56.048 0.019 0.000 1.429 62 H CB 0.598 30.376 29.762 0.028 0.000 1.611 62 H HN 0.808 nan 8.280 nan 0.000 0.606 63 E N 1.092 121.377 120.200 0.141 0.000 2.694 63 E HA -0.066 4.285 4.350 0.000 0.000 0.250 63 E C -0.565 176.101 176.600 0.111 0.000 0.963 63 E CA -0.029 56.419 56.400 0.079 0.000 0.949 63 E CB 0.362 30.095 29.700 0.055 0.000 0.911 63 E HN 0.363 nan 8.360 nan 0.000 0.500 64 T N 5.439 120.055 114.554 0.104 0.000 2.940 64 T HA 0.037 4.387 4.350 0.000 0.000 0.309 64 T C 0.825 175.585 174.700 0.100 0.000 1.056 64 T CA -0.273 61.925 62.100 0.164 0.000 1.137 64 T CB 0.750 69.735 68.868 0.196 0.000 0.976 64 T HN 0.424 nan 8.240 nan 0.000 0.547 65 K N 1.636 122.088 120.400 0.087 0.000 2.424 65 K HA 0.263 4.583 4.320 0.000 0.000 0.198 65 K C 0.453 177.083 176.600 0.051 0.000 1.190 65 K CA 0.196 56.505 56.287 0.036 0.000 0.935 65 K CB 0.337 32.831 32.500 -0.010 0.000 1.087 65 K HN 0.364 nan 8.250 nan 0.000 0.524 66 N N -0.416 118.316 118.700 0.052 0.000 2.321 66 N HA 0.434 5.174 4.740 0.000 0.000 0.290 66 N C -1.821 173.893 175.510 0.340 0.000 1.212 66 N CA -0.566 52.572 53.050 0.146 0.000 0.767 66 N CB 1.732 40.261 38.487 0.070 0.000 1.494 66 N HN -0.113 nan 8.380 nan 0.000 0.479 67 F N 1.489 121.575 119.950 0.227 0.000 2.669 67 F HA 0.585 5.112 4.527 0.000 0.000 0.315 67 F C -1.815 174.137 175.800 0.252 0.000 1.109 67 F CA -0.692 57.462 58.000 0.255 0.000 1.028 67 F CB 0.965 40.058 39.000 0.154 0.000 1.287 67 F HN 0.371 nan 8.300 nan 0.000 0.452 68 I N 5.929 126.484 120.570 -0.026 0.000 2.722 68 I HA 0.421 4.591 4.170 0.000 0.000 0.292 68 I C -2.376 173.766 176.117 0.042 0.000 1.267 68 I CA -0.710 60.662 61.300 0.121 0.000 1.036 68 I CB 1.902 39.981 38.000 0.131 0.000 1.281 68 I HN 0.633 nan 8.210 nan 0.000 0.423 69 Y N 9.069 129.423 120.300 0.091 0.000 2.338 69 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 69 Y C -1.656 174.386 175.900 0.237 0.000 0.968 69 Y CA -1.291 56.839 58.100 0.049 0.000 1.123 69 Y CB 1.178 39.706 38.460 0.112 0.000 1.165 69 Y HN 0.477 nan 8.280 nan 0.000 0.452 70 F N 3.128 122.835 119.950 -0.404 0.000 2.779 70 F HA 0.739 5.266 4.527 0.000 0.000 0.316 70 F C -2.575 172.950 175.800 -0.459 0.000 1.164 70 F CA -1.940 55.865 58.000 -0.325 0.000 0.924 70 F CB 1.129 40.055 39.000 -0.123 0.000 1.348 70 F HN 0.231 nan 8.300 nan 0.000 0.467 71 Y N 1.609 121.827 120.300 -0.137 0.000 2.446 71 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 71 Y C -0.524 175.364 175.900 -0.019 0.000 0.984 71 Y CA -1.200 56.791 58.100 -0.180 0.000 1.058 71 Y CB 2.048 40.435 38.460 -0.122 0.000 1.220 71 Y HN 0.405 nan 8.280 nan 0.000 0.455 72 I N 3.548 124.139 120.570 0.035 0.000 2.371 72 I HA 0.346 4.516 4.170 0.000 0.000 0.282 72 I C 0.863 177.037 176.117 0.094 0.000 1.031 72 I CA -0.185 61.170 61.300 0.092 0.000 1.180 72 I CB 0.335 38.368 38.000 0.054 0.000 1.336 72 I HN 0.907 nan 8.210 nan 0.000 0.467 73 G N 6.955 115.818 108.800 0.104 0.000 2.622 73 G HA2 -0.336 3.624 3.960 0.000 0.000 0.307 73 G HA3 -0.336 3.624 3.960 0.000 0.000 0.307 73 G C 0.592 175.565 174.900 0.121 0.000 1.226 73 G CA 0.255 45.404 45.100 0.082 0.000 0.997 73 G HN 0.601 nan 8.290 nan 0.000 0.551 74 Q N -0.329 119.533 119.800 0.103 0.000 2.444 74 Q HA 0.295 4.635 4.340 0.000 0.000 0.206 74 Q C 0.594 176.741 176.000 0.246 0.000 0.948 74 Q CA 0.357 56.240 55.803 0.134 0.000 0.946 74 Q CB 0.572 29.355 28.738 0.074 0.000 1.027 74 Q HN 0.317 nan 8.270 nan 0.000 0.513 75 V N 1.659 121.683 119.914 0.184 0.000 2.364 75 V HA 0.356 4.476 4.120 0.000 0.000 0.272 75 V C 0.123 176.112 176.094 -0.175 0.000 1.036 75 V CA -0.670 61.662 62.300 0.054 0.000 0.880 75 V CB 0.951 32.771 31.823 -0.006 0.000 0.991 75 V HN 0.155 nan 8.190 nan 0.000 0.460 76 A N 6.828 129.435 122.820 -0.356 0.000 2.388 76 A HA 0.751 5.071 4.320 0.000 0.000 0.257 76 A C -0.361 176.855 177.584 -0.613 0.000 1.095 76 A CA -0.144 51.326 52.037 -0.945 0.000 0.791 76 A CB 0.140 18.797 19.000 -0.572 0.000 1.029 76 A HN 0.784 nan 8.150 nan 0.000 0.489 77 I N 2.092 122.174 120.570 -0.814 0.000 2.466 77 I HA 0.328 4.498 4.170 0.000 0.000 0.289 77 I C -1.034 174.810 176.117 -0.456 0.000 1.026 77 I CA -0.553 60.334 61.300 -0.689 0.000 1.078 77 I CB 1.859 39.176 38.000 -1.139 0.000 1.249 77 I HN 0.545 nan 8.210 nan 0.000 0.429 78 L N 7.991 129.062 121.223 -0.254 0.000 2.325 78 L HA 0.682 5.023 4.340 0.000 0.000 0.281 78 L C -1.576 175.254 176.870 -0.067 0.000 1.004 78 L CA -0.513 54.255 54.840 -0.120 0.000 0.823 78 L CB 1.581 43.566 42.059 -0.123 0.000 1.236 78 L HN 0.543 nan 8.230 nan 0.000 0.415 79 L N 6.883 128.081 121.223 -0.042 0.000 2.406 79 L HA 0.812 5.152 4.340 0.000 0.000 0.272 79 L C -1.531 175.447 176.870 0.181 0.000 0.980 79 L CA -0.278 54.543 54.840 -0.033 0.000 0.831 79 L CB 1.453 43.398 42.059 -0.190 0.000 1.253 79 L HN 0.565 nan 8.230 nan 0.000 0.406 80 F N 2.057 122.106 119.950 0.165 0.000 2.631 80 F HA 0.653 5.180 4.527 0.000 0.000 0.308 80 F C -1.150 174.672 175.800 0.037 0.000 1.097 80 F CA -1.067 57.013 58.000 0.133 0.000 0.952 80 F CB 1.460 40.483 39.000 0.039 0.000 1.307 80 F HN 0.474 nan 8.300 nan 0.000 0.450 81 K N 2.077 122.350 120.400 -0.211 0.000 2.274 81 K HA 0.772 5.092 4.320 0.000 0.000 0.262 81 K C -1.031 175.545 176.600 -0.039 0.000 0.961 81 K CA -0.225 55.706 56.287 -0.595 0.000 0.833 81 K CB 1.532 33.271 32.500 -1.268 0.000 1.102 81 K HN 1.104 nan 8.250 nan 0.000 0.436 82 S N 1.523 117.285 115.700 0.104 0.000 2.643 82 S HA 0.513 4.983 4.470 0.000 0.000 0.266 82 S C -0.345 174.451 174.600 0.327 0.000 1.130 82 S CA -0.876 57.485 58.200 0.268 0.000 0.817 82 S CB 0.582 64.059 63.200 0.461 0.000 1.107 82 S HN 0.659 nan 8.310 nan 0.000 0.471 83 G N 0.000 108.957 108.800 0.261 0.000 5.446 83 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 83 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 83 G CA 0.000 45.235 45.100 0.225 0.000 0.502 83 G HN 0.000 nan 8.290 nan 0.000 0.925