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 1nfj_1_A DATA FIRST_RESID 3 DATA SEQUENCE EHVVYVGNKP VMNYVLATLT QLNEGADEVV IKARGRAISR AVDVAEIVRN DATA SEQUENCE RFMPGVKVKE IKIDTEELES EQGRRSNVST IEIVLAK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.461 176.600 -0.232 0.000 1.382 3 E CA 0.000 56.283 56.400 -0.195 0.000 0.976 3 E CB 0.000 29.655 29.700 -0.076 0.000 0.812 4 H N 1.911 120.985 119.070 0.007 0.000 2.489 4 H HA 0.433 4.989 4.556 0.001 0.000 0.322 4 H C -0.408 174.921 175.328 0.001 0.000 1.091 4 H CA -0.323 55.733 56.048 0.012 0.000 1.291 4 H CB 1.491 31.258 29.762 0.009 0.000 1.436 4 H HN 0.107 nan 8.280 nan 0.000 0.480 5 V N 4.022 124.014 119.914 0.130 0.000 2.604 5 V HA 0.225 4.347 4.120 0.003 0.000 0.305 5 V C -0.083 176.052 176.094 0.068 0.000 1.043 5 V CA -0.823 61.501 62.300 0.040 0.000 0.888 5 V CB 2.403 34.233 31.823 0.013 0.000 0.995 5 V HN 0.456 nan 8.190 nan 0.000 0.429 6 V N 4.822 124.721 119.914 -0.025 0.000 2.376 6 V HA 0.414 4.536 4.120 0.003 0.000 0.287 6 V C -1.073 174.988 176.094 -0.056 0.000 1.015 6 V CA -0.698 61.630 62.300 0.046 0.000 0.834 6 V CB 1.262 33.115 31.823 0.051 0.000 1.001 6 V HN 0.736 nan 8.190 nan 0.000 0.428 7 Y N 3.490 123.802 120.300 0.021 0.000 2.365 7 Y HA 0.409 4.961 4.550 0.002 0.000 0.340 7 Y C 0.413 176.226 175.900 -0.145 0.000 1.016 7 Y CA -0.310 57.768 58.100 -0.038 0.000 1.196 7 Y CB 1.446 39.902 38.460 -0.007 0.000 1.167 7 Y HN 0.374 nan 8.280 nan 0.000 0.509 8 V N 4.699 124.473 119.914 -0.234 0.000 2.383 8 V HA 0.567 4.689 4.120 0.003 0.000 0.275 8 V C 0.553 176.362 176.094 -0.475 0.000 1.036 8 V CA -0.068 61.779 62.300 -0.754 0.000 0.889 8 V CB 0.723 32.176 31.823 -0.616 0.000 0.985 8 V HN 1.006 nan 8.190 nan 0.000 0.459 9 G N 3.272 111.769 108.800 -0.505 0.000 3.194 9 G HA2 0.216 4.178 3.960 0.003 0.000 0.160 9 G HA3 0.216 4.178 3.960 0.003 0.000 0.160 9 G C 0.440 175.358 174.900 0.031 0.000 1.267 9 G CA -0.279 44.787 45.100 -0.057 0.000 0.962 9 G HN 0.617 nan 8.290 nan 0.000 0.612 10 N N 0.134 118.917 118.700 0.138 0.000 2.280 10 N HA 0.085 4.827 4.740 0.003 0.000 0.192 10 N C 0.124 175.742 175.510 0.180 0.000 1.109 10 N CA -0.036 53.090 53.050 0.127 0.000 0.855 10 N CB 0.803 39.335 38.487 0.074 0.000 0.974 10 N HN 0.243 nan 8.380 nan 0.000 0.482 11 K N 1.786 122.360 120.400 0.290 0.000 2.187 11 K HA 0.207 4.529 4.320 0.003 0.000 0.247 11 K C -2.376 174.315 176.600 0.152 0.000 1.019 11 K CA -1.394 54.976 56.287 0.139 0.000 0.893 11 K CB -0.063 32.414 32.500 -0.038 0.000 1.025 11 K HN -0.128 nan 8.250 nan 0.000 0.500 12 P HA -0.114 nan 4.420 nan 0.000 0.266 12 P C 0.643 177.979 177.300 0.060 0.000 1.193 12 P CA 0.014 63.133 63.100 0.030 0.000 0.770 12 P CB 0.459 32.147 31.700 -0.021 0.000 0.836 13 V N 1.857 121.845 119.914 0.123 0.000 2.392 13 V HA -0.269 3.853 4.120 0.003 0.000 0.249 13 V C 2.180 178.328 176.094 0.089 0.000 1.059 13 V CA 2.006 64.417 62.300 0.185 0.000 1.051 13 V CB -1.081 30.815 31.823 0.121 0.000 0.658 13 V HN 0.591 nan 8.190 nan 0.000 0.455 14 M N 0.973 120.574 119.600 0.001 0.000 2.267 14 M HA -0.155 4.327 4.480 0.003 0.000 0.263 14 M C 1.772 177.986 176.300 -0.143 0.000 1.063 14 M CA 1.616 56.880 55.300 -0.061 0.000 1.090 14 M CB -1.164 31.411 32.600 -0.042 0.000 1.392 14 M HN 0.455 nan 8.290 nan 0.000 0.422 15 N N -1.348 117.206 118.700 -0.243 0.000 2.120 15 N HA -0.193 4.549 4.740 0.003 0.000 0.188 15 N C 1.425 176.712 175.510 -0.371 0.000 1.024 15 N CA 1.727 54.552 53.050 -0.375 0.000 0.852 15 N CB -0.333 37.797 38.487 -0.595 0.000 1.003 15 N HN 0.502 nan 8.380 nan 0.000 0.424 16 Y N 0.758 121.032 120.300 -0.042 0.000 2.395 16 Y HA -0.019 4.532 4.550 0.002 0.000 0.293 16 Y C 2.442 178.297 175.900 -0.075 0.000 1.123 16 Y CA 0.104 58.179 58.100 -0.041 0.000 1.227 16 Y CB -0.201 38.246 38.460 -0.022 0.000 1.012 16 Y HN -0.148 nan 8.280 nan 0.000 0.552 17 V N 0.355 120.273 119.914 0.006 0.000 2.307 17 V HA -0.283 3.839 4.120 0.003 0.000 0.245 17 V C 2.205 178.178 176.094 -0.202 0.000 1.045 17 V CA 1.652 63.881 62.300 -0.119 0.000 1.024 17 V CB -0.657 31.035 31.823 -0.220 0.000 0.651 17 V HN 0.402 nan 8.190 nan 0.000 0.449 18 L N 0.073 121.172 121.223 -0.208 0.000 2.017 18 L HA -0.158 4.184 4.340 0.003 0.000 0.208 18 L C 2.770 179.568 176.870 -0.121 0.000 1.073 18 L CA 1.606 56.331 54.840 -0.193 0.000 0.745 18 L CB -0.874 41.087 42.059 -0.163 0.000 0.894 18 L HN 0.362 nan 8.230 nan 0.000 0.432 19 A N -0.310 122.460 122.820 -0.083 0.000 1.908 19 A HA -0.222 4.100 4.320 0.003 0.000 0.218 19 A C 2.369 179.930 177.584 -0.038 0.000 1.181 19 A CA 2.487 54.499 52.037 -0.040 0.000 0.627 19 A CB -0.955 18.053 19.000 0.014 0.000 0.818 19 A HN 0.406 nan 8.150 nan 0.000 0.445 20 T N 0.427 114.962 114.554 -0.032 0.000 2.674 20 T HA -0.077 4.275 4.350 0.003 0.000 0.265 20 T C 1.836 176.498 174.700 -0.064 0.000 1.039 20 T CA 1.474 63.552 62.100 -0.035 0.000 1.150 20 T CB -0.406 68.448 68.868 -0.022 0.000 0.864 20 T HN 0.364 nan 8.240 nan 0.000 0.427 21 L N 0.700 121.866 121.223 -0.094 0.000 2.083 21 L HA -0.140 4.202 4.340 0.003 0.000 0.209 21 L C 2.937 179.760 176.870 -0.077 0.000 1.083 21 L CA 1.181 55.968 54.840 -0.090 0.000 0.752 21 L CB -1.124 40.848 42.059 -0.145 0.000 0.899 21 L HN 0.297 nan 8.230 nan 0.000 0.433 22 T N -1.032 113.471 114.554 -0.085 0.000 2.635 22 T HA -0.225 4.127 4.350 0.003 0.000 0.267 22 T C 1.933 176.571 174.700 -0.104 0.000 1.040 22 T CA 1.282 63.334 62.100 -0.080 0.000 1.156 22 T CB -0.140 68.684 68.868 -0.073 0.000 0.863 22 T HN 0.303 nan 8.240 nan 0.000 0.430 23 Q N 0.753 120.470 119.800 -0.138 0.000 2.061 23 Q HA 0.011 4.353 4.340 0.003 0.000 0.204 23 Q C 2.542 178.422 176.000 -0.200 0.000 0.984 23 Q CA 1.230 56.880 55.803 -0.254 0.000 0.846 23 Q CB -0.834 27.730 28.738 -0.289 0.000 0.902 23 Q HN 0.502 nan 8.270 nan 0.000 0.421 24 L N 0.954 122.111 121.223 -0.110 0.000 2.127 24 L HA -0.168 4.174 4.340 0.003 0.000 0.211 24 L C 1.809 178.652 176.870 -0.045 0.000 1.089 24 L CA 0.862 55.667 54.840 -0.058 0.000 0.757 24 L CB -0.348 41.695 42.059 -0.027 0.000 0.899 24 L HN 0.248 nan 8.230 nan 0.000 0.434 25 N N -0.492 118.178 118.700 -0.051 0.000 2.353 25 N HA -0.072 4.670 4.740 0.003 0.000 0.185 25 N C 0.780 176.266 175.510 -0.040 0.000 1.098 25 N CA 0.410 53.440 53.050 -0.033 0.000 0.872 25 N CB 0.491 38.963 38.487 -0.026 0.000 0.970 25 N HN 0.197 nan 8.380 nan 0.000 0.467 26 E N -0.196 119.963 120.200 -0.068 0.000 2.496 26 E HA 0.249 4.601 4.350 0.003 0.000 0.202 26 E C 0.406 176.978 176.600 -0.048 0.000 1.021 26 E CA -0.356 56.007 56.400 -0.063 0.000 1.015 26 E CB -0.257 29.390 29.700 -0.089 0.000 1.102 26 E HN 0.304 nan 8.360 nan 0.000 0.452 27 G N -0.433 108.350 108.800 -0.027 0.000 2.131 27 G HA2 -0.147 3.815 3.960 0.003 0.000 0.201 27 G HA3 -0.147 3.815 3.960 0.003 0.000 0.201 27 G C 0.140 175.074 174.900 0.057 0.000 1.000 27 G CA -0.100 45.010 45.100 0.017 0.000 0.680 27 G HN 0.507 nan 8.290 nan 0.000 0.514 28 A N -0.303 122.525 122.820 0.013 0.000 2.303 28 A HA 0.731 5.053 4.320 0.003 0.000 0.320 28 A C 0.533 178.157 177.584 0.067 0.000 1.192 28 A CA 0.221 52.318 52.037 0.100 0.000 0.821 28 A CB 0.904 19.907 19.000 0.004 0.000 1.188 28 A HN 0.061 nan 8.150 nan 0.000 0.492 29 D N 0.907 121.356 120.400 0.082 0.000 2.333 29 D HA 0.110 4.752 4.640 0.003 0.000 0.208 29 D C 0.185 176.513 176.300 0.047 0.000 0.984 29 D CA 1.286 55.315 54.000 0.049 0.000 0.873 29 D CB 0.429 41.252 40.800 0.039 0.000 0.935 29 D HN 0.735 nan 8.370 nan 0.000 0.521 30 E N -0.596 119.646 120.200 0.070 0.000 2.383 30 E HA 0.569 4.921 4.350 0.003 0.000 0.275 30 E C -1.463 175.188 176.600 0.084 0.000 0.918 30 E CA -0.800 55.634 56.400 0.056 0.000 0.764 30 E CB 3.271 32.993 29.700 0.038 0.000 1.252 30 E HN -0.287 nan 8.360 nan 0.000 0.449 31 V N 1.756 121.700 119.914 0.051 0.000 2.808 31 V HA 0.322 4.444 4.120 0.003 0.000 0.308 31 V C -0.902 175.200 176.094 0.014 0.000 1.099 31 V CA -0.855 61.478 62.300 0.055 0.000 0.920 31 V CB 2.121 33.964 31.823 0.032 0.000 1.014 31 V HN 0.427 nan 8.190 nan 0.000 0.425 32 V N 5.551 125.464 119.914 -0.002 0.000 2.370 32 V HA 0.511 4.633 4.120 0.003 0.000 0.283 32 V C -0.115 175.922 176.094 -0.095 0.000 1.023 32 V CA -0.387 61.883 62.300 -0.050 0.000 0.857 32 V CB 1.561 33.344 31.823 -0.068 0.000 0.985 32 V HN 0.656 nan 8.190 nan 0.000 0.443 33 I N 5.494 126.004 120.570 -0.100 0.000 2.331 33 I HA 0.468 4.640 4.170 0.003 0.000 0.292 33 I C 0.148 176.150 176.117 -0.191 0.000 0.998 33 I CA -0.335 60.886 61.300 -0.132 0.000 1.267 33 I CB 1.017 38.965 38.000 -0.086 0.000 1.386 33 I HN 0.533 nan 8.210 nan 0.000 0.476 34 K N 5.043 125.262 120.400 -0.302 0.000 2.385 34 K HA 0.940 5.262 4.320 0.003 0.000 0.248 34 K C -1.137 175.321 176.600 -0.237 0.000 0.955 34 K CA -0.859 55.233 56.287 -0.325 0.000 0.816 34 K CB 2.892 35.037 32.500 -0.592 0.000 1.250 34 K HN 0.710 nan 8.250 nan 0.000 0.434 35 A N 1.428 124.170 122.820 -0.130 0.000 2.586 35 A HA 0.619 4.941 4.320 0.003 0.000 0.291 35 A C -1.721 175.847 177.584 -0.026 0.000 1.062 35 A CA -1.038 50.959 52.037 -0.067 0.000 0.666 35 A CB 1.364 20.299 19.000 -0.108 0.000 1.281 35 A HN 0.848 nan 8.150 nan 0.000 0.421 36 R N 0.280 120.776 120.500 -0.006 0.000 2.837 36 R HA 0.818 5.160 4.340 0.003 0.000 0.271 36 R C 0.634 176.931 176.300 -0.005 0.000 0.993 36 R CA -0.224 55.877 56.100 0.002 0.000 0.931 36 R CB 0.976 31.290 30.300 0.023 0.000 1.206 36 R HN 2.566 nan 8.270 nan 0.000 0.474 37 G N 1.621 110.419 108.800 -0.004 0.000 2.614 37 G HA2 -0.408 3.554 3.960 0.003 0.000 0.303 37 G HA3 -0.408 3.554 3.960 0.003 0.000 0.303 37 G C 0.512 175.407 174.900 -0.009 0.000 1.270 37 G CA 0.620 45.717 45.100 -0.004 0.000 0.988 37 G HN 0.732 nan 8.290 nan 0.000 0.551 38 R N 0.709 121.205 120.500 -0.006 0.000 2.241 38 R HA 0.147 4.489 4.340 0.003 0.000 0.224 38 R C 2.969 179.260 176.300 -0.015 0.000 1.101 38 R CA 1.416 57.511 56.100 -0.007 0.000 0.995 38 R CB -0.410 29.890 30.300 -0.001 0.000 0.870 38 R HN 0.635 nan 8.270 nan 0.000 0.463 39 A N 0.788 123.593 122.820 -0.025 0.000 2.119 39 A HA -0.048 4.274 4.320 0.003 0.000 0.217 39 A C 1.940 179.485 177.584 -0.064 0.000 1.153 39 A CA 0.634 52.641 52.037 -0.051 0.000 0.692 39 A CB -0.293 18.667 19.000 -0.066 0.000 0.799 39 A HN 0.183 nan 8.150 nan 0.000 0.458 40 I N -0.328 120.216 120.570 -0.045 0.000 2.151 40 I HA -0.288 3.884 4.170 0.003 0.000 0.243 40 I C 2.689 178.782 176.117 -0.040 0.000 1.080 40 I CA 1.551 62.825 61.300 -0.045 0.000 1.339 40 I CB -0.307 37.675 38.000 -0.030 0.000 1.039 40 I HN 0.251 nan 8.210 nan 0.000 0.409 41 S N 0.091 115.775 115.700 -0.027 0.000 2.359 41 S HA -0.268 4.203 4.470 0.003 0.000 0.224 41 S C 2.073 176.661 174.600 -0.020 0.000 1.035 41 S CA 1.668 59.858 58.200 -0.017 0.000 1.018 41 S CB -0.358 62.838 63.200 -0.008 0.000 0.876 41 S HN 0.359 nan 8.310 nan 0.000 0.448 42 R N 1.119 121.600 120.500 -0.031 0.000 2.096 42 R HA -0.029 4.313 4.340 0.003 0.000 0.235 42 R C 2.302 178.568 176.300 -0.056 0.000 1.127 42 R CA 1.256 57.337 56.100 -0.031 0.000 0.968 42 R CB -0.494 29.778 30.300 -0.047 0.000 0.861 42 R HN 0.360 nan 8.270 nan 0.000 0.440 43 A N 0.080 122.845 122.820 -0.091 0.000 1.908 43 A HA -0.135 4.187 4.320 0.003 0.000 0.218 43 A C 2.234 179.788 177.584 -0.050 0.000 1.181 43 A CA 1.802 53.781 52.037 -0.098 0.000 0.627 43 A CB -0.648 18.288 19.000 -0.107 0.000 0.818 43 A HN 0.225 nan 8.150 nan 0.000 0.445 44 V N 0.512 120.406 119.914 -0.034 0.000 2.407 44 V HA -0.234 3.888 4.120 0.003 0.000 0.248 44 V C 2.151 178.245 176.094 0.001 0.000 1.055 44 V CA 2.254 64.545 62.300 -0.016 0.000 1.049 44 V CB -0.865 30.951 31.823 -0.012 0.000 0.662 44 V HN 0.481 nan 8.190 nan 0.000 0.455 45 D N 0.101 120.504 120.400 0.006 0.000 2.117 45 D HA -0.135 4.507 4.640 0.003 0.000 0.197 45 D C 2.189 178.512 176.300 0.039 0.000 0.987 45 D CA 1.258 55.274 54.000 0.027 0.000 0.829 45 D CB -0.399 40.422 40.800 0.034 0.000 0.961 45 D HN 0.290 nan 8.370 nan 0.000 0.460 46 V N 1.344 121.277 119.914 0.031 0.000 2.255 46 V HA -0.278 3.844 4.120 0.003 0.000 0.247 46 V C 2.519 178.632 176.094 0.032 0.000 1.051 46 V CA 1.974 64.298 62.300 0.040 0.000 1.018 46 V CB -0.890 30.953 31.823 0.034 0.000 0.641 46 V HN 0.210 nan 8.190 nan 0.000 0.445 47 A N -0.642 122.187 122.820 0.015 0.000 1.908 47 A HA -0.223 4.099 4.320 0.003 0.000 0.218 47 A C 2.207 179.811 177.584 0.033 0.000 1.181 47 A CA 1.802 53.849 52.037 0.016 0.000 0.627 47 A CB -0.428 18.572 19.000 0.001 0.000 0.818 47 A HN 0.540 nan 8.150 nan 0.000 0.445 48 E N -0.095 120.126 120.200 0.036 0.000 2.072 48 E HA -0.105 4.247 4.350 0.003 0.000 0.191 48 E C 2.026 178.671 176.600 0.074 0.000 0.985 48 E CA 0.970 57.396 56.400 0.045 0.000 0.801 48 E CB -0.396 29.325 29.700 0.035 0.000 0.750 48 E HN 0.733 nan 8.360 nan 0.000 0.452 49 I N 0.536 121.165 120.570 0.098 0.000 2.226 49 I HA -0.238 3.934 4.170 0.003 0.000 0.245 49 I C 2.449 178.721 176.117 0.260 0.000 1.100 49 I CA 0.687 62.093 61.300 0.176 0.000 1.374 49 I CB -0.294 37.819 38.000 0.190 0.000 1.057 49 I HN -0.065 nan 8.210 nan 0.000 0.413 50 V N 1.924 121.937 119.914 0.165 0.000 2.255 50 V HA -0.289 3.833 4.120 0.003 0.000 0.247 50 V C 2.592 178.780 176.094 0.157 0.000 1.051 50 V CA 2.494 64.887 62.300 0.155 0.000 1.018 50 V CB -0.801 31.053 31.823 0.052 0.000 0.641 50 V HN 0.545 nan 8.190 nan 0.000 0.445 51 R N 0.141 120.699 120.500 0.096 0.000 2.236 51 R HA 0.006 4.348 4.340 0.003 0.000 0.208 51 R C 1.622 177.957 176.300 0.058 0.000 1.036 51 R CA 1.668 57.809 56.100 0.068 0.000 1.001 51 R CB -0.522 29.803 30.300 0.042 0.000 0.896 51 R HN 0.597 nan 8.270 nan 0.000 0.464 52 N N 0.911 119.651 118.700 0.067 0.000 2.333 52 N HA -0.036 4.706 4.740 0.003 0.000 0.183 52 N C 1.518 177.029 175.510 0.002 0.000 1.030 52 N CA 0.814 53.884 53.050 0.034 0.000 0.867 52 N CB 0.174 38.680 38.487 0.032 0.000 1.027 52 N HN 0.277 nan 8.380 nan 0.000 0.435 53 R N -1.002 119.493 120.500 -0.008 0.000 2.404 53 R HA 0.262 4.604 4.340 0.003 0.000 0.237 53 R C 0.495 176.590 176.300 -0.342 0.000 0.907 53 R CA 0.255 56.246 56.100 -0.182 0.000 1.063 53 R CB -0.035 30.092 30.300 -0.288 0.000 1.134 53 R HN 0.113 nan 8.270 nan 0.000 0.529 54 F N 0.041 119.992 119.950 0.003 0.000 2.553 54 F HA 0.448 4.978 4.527 0.005 0.000 0.282 54 F C 1.118 176.919 175.800 0.000 0.000 1.089 54 F CA 0.036 58.037 58.000 0.001 0.000 1.411 54 F CB 0.713 39.714 39.000 0.002 0.000 1.125 54 F HN -0.123 nan 8.300 nan 0.000 0.610 55 M N 1.599 121.305 119.600 0.175 0.000 3.269 55 M HA 0.264 4.746 4.480 0.003 0.000 0.340 55 M C -2.658 173.678 176.300 0.059 0.000 1.662 55 M CA -1.849 53.511 55.300 0.100 0.000 0.547 55 M CB 1.024 33.680 32.600 0.094 0.000 1.449 55 M HN -0.311 nan 8.290 nan 0.000 0.459 56 P HA 0.160 nan 4.420 nan 0.000 0.267 56 P C 0.744 178.057 177.300 0.022 0.000 1.200 56 P CA 1.318 64.432 63.100 0.023 0.000 0.772 56 P CB 1.049 32.754 31.700 0.008 0.000 0.855 57 G N 0.819 109.630 108.800 0.018 0.000 2.339 57 G HA2 -0.203 3.759 3.960 0.003 0.000 0.209 57 G HA3 -0.203 3.759 3.960 0.003 0.000 0.209 57 G C -0.066 174.844 174.900 0.018 0.000 1.015 57 G CA -0.110 44.999 45.100 0.016 0.000 0.635 57 G HN 0.557 nan 8.290 nan 0.000 0.499 58 V N 2.730 122.658 119.914 0.023 0.000 2.585 58 V HA 0.413 4.535 4.120 0.003 0.000 0.296 58 V C 0.634 176.739 176.094 0.019 0.000 1.035 58 V CA 0.562 62.875 62.300 0.022 0.000 1.084 58 V CB 1.195 33.035 31.823 0.029 0.000 0.953 58 V HN 0.430 nan 8.190 nan 0.000 0.483 59 K N 3.212 123.620 120.400 0.014 0.000 2.221 59 K HA 0.649 4.971 4.320 0.003 0.000 0.243 59 K C -1.144 175.461 176.600 0.008 0.000 0.968 59 K CA -0.930 55.364 56.287 0.011 0.000 0.846 59 K CB 2.214 34.719 32.500 0.008 0.000 1.141 59 K HN 0.357 nan 8.250 nan 0.000 0.434 60 V N 3.125 123.042 119.914 0.006 0.000 2.372 60 V HA 0.051 4.173 4.120 0.003 0.000 0.261 60 V C 1.279 177.374 176.094 0.000 0.000 1.055 60 V CA 0.039 62.340 62.300 0.002 0.000 0.930 60 V CB 0.686 32.510 31.823 0.001 0.000 1.031 60 V HN 0.759 nan 8.190 nan 0.000 0.479 61 K N 3.648 124.048 120.400 -0.001 0.000 2.116 61 K HA 0.066 4.388 4.320 0.003 0.000 0.203 61 K C 0.687 177.284 176.600 -0.004 0.000 1.052 61 K CA 1.022 57.308 56.287 -0.001 0.000 0.952 61 K CB 0.440 32.939 32.500 -0.001 0.000 0.729 61 K HN 0.801 nan 8.250 nan 0.000 0.446 62 E N -0.332 119.864 120.200 -0.008 0.000 2.388 62 E HA 0.252 4.604 4.350 0.003 0.000 0.282 62 E C -1.743 174.848 176.600 -0.015 0.000 1.026 62 E CA -0.578 55.816 56.400 -0.010 0.000 0.820 62 E CB 1.252 30.945 29.700 -0.011 0.000 1.226 62 E HN 0.051 nan 8.360 nan 0.000 0.432 63 I N 2.924 123.486 120.570 -0.015 0.000 2.533 63 I HA 0.443 4.615 4.170 0.003 0.000 0.290 63 I C -0.696 175.410 176.117 -0.019 0.000 1.056 63 I CA -0.753 60.536 61.300 -0.019 0.000 1.057 63 I CB 2.083 40.073 38.000 -0.016 0.000 1.240 63 I HN 0.332 nan 8.210 nan 0.000 0.423 64 K N 7.595 127.981 120.400 -0.023 0.000 2.443 64 K HA 0.687 5.009 4.320 0.003 0.000 0.252 64 K C -1.411 175.176 176.600 -0.022 0.000 0.933 64 K CA -0.581 55.694 56.287 -0.020 0.000 0.792 64 K CB 2.363 34.851 32.500 -0.020 0.000 1.185 64 K HN 0.688 nan 8.250 nan 0.000 0.425 65 I N -0.376 120.184 120.570 -0.016 0.000 2.693 65 I HA 0.654 4.826 4.170 0.003 0.000 0.303 65 I C -0.773 175.337 176.117 -0.011 0.000 1.025 65 I CA -0.562 60.729 61.300 -0.015 0.000 1.086 65 I CB 2.067 40.060 38.000 -0.013 0.000 1.268 65 I HN 0.586 nan 8.210 nan 0.000 0.440 66 D N 1.458 121.852 120.400 -0.009 0.000 2.970 66 D HA 0.461 5.103 4.640 0.003 0.000 0.344 66 D C -1.501 174.797 176.300 -0.003 0.000 1.365 66 D CA -0.127 53.870 54.000 -0.005 0.000 0.910 66 D CB 2.716 43.514 40.800 -0.004 0.000 1.445 66 D HN 0.699 nan 8.370 nan 0.000 0.532 67 T N 0.564 115.118 114.554 0.000 0.000 2.921 67 T HA 0.412 4.764 4.350 0.003 0.000 0.297 67 T C -0.978 173.725 174.700 0.005 0.000 1.013 67 T CA -0.596 61.506 62.100 0.002 0.000 0.990 67 T CB 1.697 70.566 68.868 0.001 0.000 1.023 67 T HN 0.314 nan 8.240 nan 0.000 0.447 68 E N 2.372 122.577 120.200 0.008 0.000 2.171 68 E HA 0.336 4.688 4.350 0.003 0.000 0.271 68 E C -0.764 175.841 176.600 0.008 0.000 0.916 68 E CA -0.629 55.778 56.400 0.011 0.000 0.774 68 E CB 1.256 30.966 29.700 0.017 0.000 1.128 68 E HN 0.591 nan 8.360 nan 0.000 0.403 69 E N 5.525 125.729 120.200 0.007 0.000 2.130 69 E HA 0.192 4.543 4.350 0.003 0.000 0.284 69 E C -0.508 176.095 176.600 0.005 0.000 1.018 69 E CA -0.454 55.949 56.400 0.005 0.000 0.817 69 E CB 0.621 30.323 29.700 0.004 0.000 1.078 69 E HN 0.504 nan 8.360 nan 0.000 0.396 70 L N 3.120 124.346 121.223 0.005 0.000 2.466 70 L HA 0.237 4.579 4.340 0.003 0.000 0.257 70 L C 0.573 177.444 176.870 0.002 0.000 1.189 70 L CA -0.611 54.231 54.840 0.004 0.000 0.813 70 L CB 0.456 42.517 42.059 0.003 0.000 1.118 70 L HN 0.562 nan 8.230 nan 0.000 0.471 71 E N 0.681 120.881 120.200 0.000 0.000 2.442 71 E HA 0.021 4.373 4.350 0.003 0.000 0.262 71 E C -0.070 176.529 176.600 -0.000 0.000 1.004 71 E CA 0.085 56.484 56.400 -0.001 0.000 0.928 71 E CB 0.593 30.291 29.700 -0.003 0.000 0.937 71 E HN 0.562 nan 8.360 nan 0.000 0.446 72 S N 3.343 119.043 115.700 -0.000 0.000 2.573 72 S HA 0.109 4.581 4.470 0.003 0.000 0.277 72 S C -0.156 174.444 174.600 -0.001 0.000 1.346 72 S CA -0.475 57.725 58.200 -0.000 0.000 1.034 72 S CB 0.697 63.897 63.200 -0.000 0.000 0.879 72 S HN 0.364 nan 8.310 nan 0.000 0.528 73 E N 1.158 121.358 120.200 -0.000 0.000 2.263 73 E HA 0.229 4.581 4.350 0.003 0.000 0.268 73 E C -0.435 176.165 176.600 -0.000 0.000 0.884 73 E CA -0.465 55.934 56.400 -0.000 0.000 0.766 73 E CB 1.515 31.215 29.700 -0.000 0.000 1.196 73 E HN 0.804 nan 8.360 nan 0.000 0.416 74 Q N 0.747 120.547 119.800 -0.000 0.000 2.457 74 Q HA -0.278 4.064 4.340 0.003 0.000 0.283 74 Q C 0.526 176.526 176.000 0.000 0.000 1.234 74 Q CA 0.911 56.714 55.803 -0.000 0.000 0.877 74 Q CB -1.602 27.136 28.738 0.000 0.000 1.250 74 Q HN 1.079 nan 8.270 nan 0.000 0.481 75 G N 0.115 108.915 108.800 -0.000 0.000 2.160 75 G HA2 -0.324 3.638 3.960 0.003 0.000 0.244 75 G HA3 -0.324 3.638 3.960 0.003 0.000 0.244 75 G C -0.194 174.706 174.900 0.000 0.000 1.022 75 G CA 0.392 45.492 45.100 -0.000 0.000 0.741 75 G HN 0.316 nan 8.290 nan 0.000 0.508 76 R N -0.342 120.158 120.500 0.000 0.000 2.510 76 R HA 0.375 4.717 4.340 0.003 0.000 0.287 76 R C -0.504 175.797 176.300 0.001 0.000 1.084 76 R CA -0.843 55.257 56.100 0.001 0.000 0.934 76 R CB 0.975 31.275 30.300 0.001 0.000 1.201 76 R HN 0.248 nan 8.270 nan 0.000 0.431 77 R N 1.915 122.416 120.500 0.001 0.000 2.196 77 R HA 0.185 4.527 4.340 0.003 0.000 0.340 77 R C 0.037 176.338 176.300 0.001 0.000 1.043 77 R CA -0.184 55.917 56.100 0.001 0.000 0.883 77 R CB 1.330 31.631 30.300 0.001 0.000 1.078 77 R HN 0.613 nan 8.270 nan 0.000 0.462 78 S N 2.817 118.518 115.700 0.002 0.000 2.586 78 S HA 0.317 4.789 4.470 0.003 0.000 0.274 78 S C -0.021 174.581 174.600 0.003 0.000 1.281 78 S CA -1.018 57.183 58.200 0.002 0.000 1.035 78 S CB 1.334 64.535 63.200 0.002 0.000 0.962 78 S HN 0.431 nan 8.310 nan 0.000 0.512 79 N N 1.113 119.815 118.700 0.003 0.000 2.456 79 N HA 0.544 5.286 4.740 0.003 0.000 0.288 79 N C -0.609 174.903 175.510 0.003 0.000 1.059 79 N CA -0.502 52.550 53.050 0.003 0.000 0.946 79 N CB 1.746 40.234 38.487 0.002 0.000 1.150 79 N HN 0.737 nan 8.380 nan 0.000 0.479 80 V N -1.207 118.709 119.914 0.004 0.000 2.789 80 V HA 0.599 4.721 4.120 0.003 0.000 0.311 80 V C 0.225 176.321 176.094 0.004 0.000 1.073 80 V CA -0.847 61.456 62.300 0.004 0.000 0.921 80 V CB 1.721 33.548 31.823 0.007 0.000 1.009 80 V HN 0.488 nan 8.190 nan 0.000 0.426 81 S N 2.601 118.301 115.700 0.001 0.000 2.601 81 S HA 0.748 5.220 4.470 0.003 0.000 0.271 81 S C 0.312 174.910 174.600 -0.003 0.000 1.305 81 S CA 0.089 58.288 58.200 -0.002 0.000 1.022 81 S CB 1.144 64.342 63.200 -0.005 0.000 0.940 81 S HN 1.351 nan 8.310 nan 0.000 0.525 82 T N -0.327 114.223 114.554 -0.006 0.000 2.903 82 T HA 0.767 5.119 4.350 0.003 0.000 0.299 82 T C -0.736 173.951 174.700 -0.022 0.000 1.093 82 T CA -0.725 61.369 62.100 -0.010 0.000 1.002 82 T CB 1.117 69.984 68.868 -0.002 0.000 1.127 82 T HN 0.548 nan 8.240 nan 0.000 0.488 83 I N 0.277 120.825 120.570 -0.037 0.000 2.769 83 I HA 0.591 4.763 4.170 0.003 0.000 0.298 83 I C -1.443 174.634 176.117 -0.067 0.000 1.128 83 I CA -0.821 60.453 61.300 -0.044 0.000 1.031 83 I CB 2.185 40.160 38.000 -0.043 0.000 1.235 83 I HN 0.836 nan 8.210 nan 0.000 0.423 84 E N 7.331 127.494 120.200 -0.063 0.000 2.246 84 E HA 0.511 4.863 4.350 0.003 0.000 0.266 84 E C -1.394 175.169 176.600 -0.062 0.000 0.880 84 E CA -0.555 55.797 56.400 -0.080 0.000 0.762 84 E CB 2.753 32.411 29.700 -0.071 0.000 1.180 84 E HN 0.420 nan 8.360 nan 0.000 0.416 85 I N 2.971 123.501 120.570 -0.067 0.000 2.410 85 I HA 0.263 4.435 4.170 0.003 0.000 0.286 85 I C -0.564 175.529 176.117 -0.040 0.000 1.009 85 I CA -1.033 60.239 61.300 -0.046 0.000 1.111 85 I CB 1.730 39.705 38.000 -0.041 0.000 1.262 85 I HN 0.187 nan 8.210 nan 0.000 0.443 86 V N 7.376 127.274 119.914 -0.028 0.000 2.383 86 V HA 0.369 4.491 4.120 0.003 0.000 0.275 86 V C 0.180 176.269 176.094 -0.008 0.000 1.036 86 V CA -0.415 61.874 62.300 -0.018 0.000 0.889 86 V CB 1.272 33.086 31.823 -0.015 0.000 0.985 86 V HN 0.483 nan 8.190 nan 0.000 0.459 87 L N 4.605 125.826 121.223 -0.003 0.000 2.309 87 L HA 0.859 5.201 4.340 0.003 0.000 0.282 87 L C 0.241 177.118 176.870 0.011 0.000 1.036 87 L CA -0.357 54.486 54.840 0.004 0.000 0.806 87 L CB 1.685 43.748 42.059 0.006 0.000 1.220 87 L HN 0.735 nan 8.230 nan 0.000 0.429 88 A N 3.027 125.854 122.820 0.012 0.000 2.386 88 A HA 0.663 4.985 4.320 0.003 0.000 0.311 88 A C -0.484 177.109 177.584 0.015 0.000 1.068 88 A CA -0.743 51.302 52.037 0.014 0.000 0.743 88 A CB 1.608 20.615 19.000 0.011 0.000 1.258 88 A HN 0.608 nan 8.150 nan 0.000 0.429 89 K N 0.000 120.410 120.400 0.017 0.000 2.780 89 K HA 0.000 4.322 4.320 0.003 0.000 0.191 89 K CA 0.000 56.297 56.287 0.017 0.000 0.838 89 K CB 0.000 32.510 32.500 0.017 0.000 1.064 89 K HN 0.000 nan 8.250 nan 0.000 0.543