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 3ifx_1_B DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAXLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRLVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.597 177.584 0.022 0.000 1.274 23 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 23 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 24 L N -1.880 119.362 121.223 0.032 0.000 2.603 24 L HA 0.270 4.610 4.340 0.000 0.000 0.189 24 L C 1.916 178.827 176.870 0.069 0.000 1.082 24 L CA 0.949 55.831 54.840 0.070 0.000 0.921 24 L CB -0.098 42.032 42.059 0.118 0.000 1.694 24 L HN 0.992 nan 8.230 nan 0.000 0.491 25 H N -1.222 117.913 119.070 0.109 0.000 2.518 25 H HA -0.207 4.349 4.556 -0.000 0.000 0.289 25 H C 1.566 176.986 175.328 0.153 0.000 1.051 25 H CA 1.388 57.501 56.048 0.109 0.000 1.280 25 H CB -0.478 29.356 29.762 0.120 0.000 1.380 25 H HN 0.627 nan 8.280 nan 0.000 0.566 26 W N 1.874 122.890 121.300 -0.473 0.000 2.735 26 W HA 0.066 4.726 4.660 0.000 0.000 0.264 26 W C 2.601 179.025 176.519 -0.158 0.000 1.233 26 W CA 1.396 58.557 57.345 -0.307 0.000 1.408 26 W CB 0.221 29.453 29.460 -0.381 0.000 1.038 26 W HN 0.343 nan 8.180 nan 0.000 0.603 27 R N 0.252 120.777 120.500 0.041 0.000 2.112 27 R HA 0.173 4.513 4.340 0.000 0.000 0.216 27 R C 2.015 178.294 176.300 -0.036 0.000 1.080 27 R CA 1.382 57.487 56.100 0.010 0.000 0.996 27 R CB -1.336 28.983 30.300 0.032 0.000 0.902 27 R HN 0.140 nan 8.270 nan 0.000 0.449 28 A N 1.017 123.822 122.820 -0.025 0.000 1.902 28 A HA 0.213 4.533 4.320 0.000 0.000 0.217 28 A C 2.736 180.279 177.584 -0.068 0.000 1.181 28 A CA 1.964 53.984 52.037 -0.029 0.000 0.623 28 A CB -0.707 18.294 19.000 0.002 0.000 0.818 28 A HN 0.852 nan 8.150 nan 0.000 0.443 29 A N -0.688 122.069 122.820 -0.105 0.000 1.898 29 A HA 0.271 4.591 4.320 0.000 0.000 0.214 29 A C 2.433 179.902 177.584 -0.191 0.000 1.183 29 A CA 1.545 53.489 52.037 -0.155 0.000 0.622 29 A CB -1.408 17.476 19.000 -0.193 0.000 0.824 29 A HN 0.749 nan 8.150 nan 0.000 0.444 30 G N 0.054 108.723 108.800 -0.218 0.000 2.556 30 G HA2 -0.155 3.805 3.960 0.000 0.000 0.220 30 G HA3 -0.155 3.805 3.960 0.000 0.000 0.220 30 G C 1.720 176.546 174.900 -0.123 0.000 1.156 30 G CA 1.846 46.838 45.100 -0.180 0.000 0.766 30 G HN 0.836 nan 8.290 nan 0.000 0.583 31 A N 0.826 123.588 122.820 -0.097 0.000 1.897 31 A HA 0.422 4.742 4.320 0.000 0.000 0.215 31 A C 2.790 180.325 177.584 -0.083 0.000 1.181 31 A CA 2.001 53.995 52.037 -0.073 0.000 0.620 31 A CB -0.679 18.291 19.000 -0.050 0.000 0.821 31 A HN 0.880 nan 8.150 nan 0.000 0.443 32 A N -0.230 122.532 122.820 -0.097 0.000 2.015 32 A HA -0.056 4.264 4.320 0.000 0.000 0.219 32 A C 2.386 179.885 177.584 -0.142 0.000 1.163 32 A CA 2.320 54.292 52.037 -0.107 0.000 0.646 32 A CB -1.216 17.720 19.000 -0.107 0.000 0.806 32 A HN 0.734 nan 8.150 nan 0.000 0.448 33 T N -1.644 112.810 114.554 -0.167 0.000 2.737 33 T HA -0.136 4.214 4.350 0.000 0.000 0.265 33 T C 1.721 176.337 174.700 -0.140 0.000 1.038 33 T CA 1.942 63.923 62.100 -0.197 0.000 1.144 33 T CB -1.023 67.724 68.868 -0.202 0.000 0.866 33 T HN 0.258 nan 8.240 nan 0.000 0.434 34 V N 3.000 122.851 119.914 -0.105 0.000 2.343 34 V HA -0.044 4.076 4.120 0.000 0.000 0.247 34 V C 2.791 178.847 176.094 -0.064 0.000 1.051 34 V CA 1.535 63.791 62.300 -0.073 0.000 1.036 34 V CB -1.407 30.382 31.823 -0.056 0.000 0.654 34 V HN 0.518 nan 8.190 nan 0.000 0.451 35 L N 0.547 121.729 121.223 -0.068 0.000 2.093 35 L HA -0.083 4.257 4.340 0.000 0.000 0.208 35 L C 2.310 179.143 176.870 -0.061 0.000 1.085 35 L CA 2.224 57.030 54.840 -0.056 0.000 0.755 35 L CB -0.848 41.178 42.059 -0.054 0.000 0.904 35 L HN 0.420 nan 8.230 nan 0.000 0.435 36 L N -0.099 121.070 121.223 -0.090 0.000 2.056 36 L HA -0.112 4.228 4.340 0.000 0.000 0.207 36 L C 2.486 179.311 176.870 -0.075 0.000 1.078 36 L CA 1.593 56.373 54.840 -0.100 0.000 0.749 36 L CB -0.836 41.123 42.059 -0.167 0.000 0.901 36 L HN 0.010 nan 8.230 nan 0.000 0.433 37 V N 0.256 120.126 119.914 -0.073 0.000 2.324 37 V HA -0.323 3.797 4.120 0.000 0.000 0.250 37 V C 2.505 178.591 176.094 -0.013 0.000 1.060 37 V CA 2.203 64.478 62.300 -0.042 0.000 1.042 37 V CB -0.468 31.332 31.823 -0.038 0.000 0.650 37 V HN 0.628 nan 8.190 nan 0.000 0.450 38 I N -0.567 119.993 120.570 -0.016 0.000 2.394 38 I HA -0.157 4.013 4.170 0.000 0.000 0.251 38 I C 2.233 178.357 176.117 0.013 0.000 1.136 38 I CA 1.463 62.764 61.300 0.001 0.000 1.425 38 I CB -0.028 37.966 38.000 -0.009 0.000 1.079 38 I HN 0.167 nan 8.210 nan 0.000 0.425 39 V N 2.152 122.064 119.914 -0.003 0.000 2.233 39 V HA -0.335 3.785 4.120 0.000 0.000 0.247 39 V C 3.227 179.336 176.094 0.026 0.000 1.050 39 V CA 2.402 64.705 62.300 0.004 0.000 1.010 39 V CB -1.679 30.132 31.823 -0.020 0.000 0.637 39 V HN 0.591 nan 8.190 nan 0.000 0.444 40 L N -0.521 120.706 121.223 0.007 0.000 2.034 40 L HA -0.229 4.111 4.340 0.000 0.000 0.217 40 L C 2.524 179.447 176.870 0.088 0.000 1.077 40 L CA 2.912 57.759 54.840 0.012 0.000 0.769 40 L CB -1.623 40.426 42.059 -0.016 0.000 0.890 40 L HN 0.388 nan 8.230 nan 0.000 0.435 41 L N -0.744 120.553 121.223 0.124 0.000 2.012 41 L HA -0.216 4.124 4.340 0.000 0.000 0.210 41 L C 3.186 180.243 176.870 0.312 0.000 1.073 41 L CA 1.465 56.456 54.840 0.252 0.000 0.748 41 L CB -1.011 41.169 42.059 0.202 0.000 0.891 41 L HN 0.612 nan 8.230 nan 0.000 0.431 42 A N 0.639 123.564 122.820 0.175 0.000 1.849 42 A HA -0.222 4.098 4.320 0.000 0.000 0.217 42 A C 2.389 180.093 177.584 0.201 0.000 1.202 42 A CA 2.152 54.282 52.037 0.156 0.000 0.629 42 A CB -1.533 17.517 19.000 0.083 0.000 0.834 42 A HN 0.450 nan 8.150 nan 0.000 0.447 43 G N -1.222 107.676 108.800 0.164 0.000 2.475 43 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 43 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 43 G C 1.795 176.846 174.900 0.251 0.000 1.125 43 G CA 1.425 46.640 45.100 0.191 0.000 0.755 43 G HN 0.489 nan 8.290 nan 0.000 0.565 44 S N -0.307 115.537 115.700 0.241 0.000 2.368 44 S HA -0.086 4.384 4.470 0.000 0.000 0.225 44 S C 1.955 176.547 174.600 -0.013 0.000 1.030 44 S CA 1.238 59.522 58.200 0.139 0.000 0.999 44 S CB -0.324 62.878 63.200 0.003 0.000 0.844 44 S HN 0.621 nan 8.310 nan 0.000 0.459 45 Y N 0.194 120.557 120.300 0.104 0.000 2.497 45 Y HA 0.340 4.890 4.550 -0.000 0.000 0.265 45 Y C 1.938 177.881 175.900 0.072 0.000 1.111 45 Y CA -0.174 57.971 58.100 0.075 0.000 1.288 45 Y CB -0.001 38.495 38.460 0.059 0.000 1.082 45 Y HN 0.152 nan 8.280 nan 0.000 0.536 46 L N -0.034 121.334 121.223 0.241 0.000 2.072 46 L HA 0.060 4.400 4.340 0.000 0.000 0.205 46 L C 1.635 178.589 176.870 0.139 0.000 1.079 46 L CA 0.493 55.435 54.840 0.169 0.000 0.752 46 L CB -0.482 41.669 42.059 0.153 0.000 0.906 46 L HN 0.227 nan 8.230 nan 0.000 0.436 50 A N -0.493 122.351 122.820 0.041 0.000 1.929 50 A HA 0.057 4.377 4.320 0.000 0.000 0.216 50 A C 1.494 179.079 177.584 0.002 0.000 1.176 50 A CA 1.825 53.892 52.037 0.050 0.000 0.628 50 A CB -0.082 18.991 19.000 0.123 0.000 0.816 50 A HN 0.823 nan 8.150 nan 0.000 0.444 51 E N -0.454 119.729 120.200 -0.029 0.000 3.105 51 E HA 0.242 4.592 4.350 0.000 0.000 0.219 51 E C -0.362 176.200 176.600 -0.063 0.000 1.064 51 E CA -0.400 55.964 56.400 -0.060 0.000 1.342 51 E CB 0.064 29.699 29.700 -0.108 0.000 1.295 51 E HN 0.365 nan 8.360 nan 0.000 0.438 52 R N -0.233 120.242 120.500 -0.041 0.000 2.564 52 R HA 0.421 4.761 4.340 0.000 0.000 0.282 52 R C -0.286 175.997 176.300 -0.029 0.000 1.573 52 R CA 0.071 56.150 56.100 -0.035 0.000 1.588 52 R CB 0.535 30.821 30.300 -0.024 0.000 1.154 52 R HN 0.137 nan 8.270 nan 0.000 0.606 53 G N 0.523 109.303 108.800 -0.033 0.000 2.761 53 G HA2 0.410 4.370 3.960 0.000 0.000 0.230 53 G HA3 0.410 4.370 3.960 0.000 0.000 0.230 53 G C -0.643 174.236 174.900 -0.034 0.000 1.659 53 G CA -0.117 44.965 45.100 -0.030 0.000 0.998 53 G HN 0.919 nan 8.290 nan 0.000 0.506 54 A N -0.379 122.420 122.820 -0.034 0.000 2.438 54 A HA 0.876 5.196 4.320 0.000 0.000 0.301 54 A C -2.275 175.290 177.584 -0.031 0.000 1.101 54 A CA -0.332 51.684 52.037 -0.033 0.000 0.621 54 A CB -0.146 18.831 19.000 -0.038 0.000 1.350 54 A HN 0.060 nan 8.150 nan 0.000 0.496 55 P HA 0.075 nan 4.420 nan 0.000 0.238 55 P C 0.807 178.089 177.300 -0.030 0.000 1.175 55 P CA 1.314 64.399 63.100 -0.024 0.000 0.757 55 P CB -0.497 31.192 31.700 -0.019 0.000 0.839 56 G N -0.024 108.752 108.800 -0.039 0.000 2.484 56 G HA2 0.251 4.211 3.960 0.000 0.000 0.235 56 G HA3 0.251 4.211 3.960 0.000 0.000 0.235 56 G C 0.917 175.786 174.900 -0.052 0.000 1.282 56 G CA 0.057 45.125 45.100 -0.053 0.000 0.857 56 G HN 0.276 nan 8.290 nan 0.000 0.571 57 A N 1.378 124.161 122.820 -0.061 0.000 3.488 57 A HA 0.174 4.494 4.320 0.000 0.000 0.147 57 A C 1.637 179.190 177.584 -0.053 0.000 1.216 57 A CA 1.234 53.242 52.037 -0.049 0.000 0.998 57 A CB -0.427 18.546 19.000 -0.045 0.000 1.066 57 A HN 0.647 nan 8.150 nan 0.000 0.548 58 Q N -0.933 118.834 119.800 -0.054 0.000 2.286 58 Q HA 0.372 4.712 4.340 0.000 0.000 0.281 58 Q C 0.322 176.279 176.000 -0.072 0.000 0.897 58 Q CA -0.123 55.653 55.803 -0.046 0.000 1.023 58 Q CB -0.020 28.707 28.738 -0.018 0.000 1.151 58 Q HN 0.510 nan 8.270 nan 0.000 0.445 59 L N -0.223 120.929 121.223 -0.118 0.000 2.592 59 L HA 0.107 4.447 4.340 0.000 0.000 0.227 59 L C 1.515 178.316 176.870 -0.116 0.000 1.127 59 L CA 0.521 55.258 54.840 -0.172 0.000 0.884 59 L CB 0.140 42.030 42.059 -0.281 0.000 1.065 59 L HN 0.477 nan 8.230 nan 0.000 0.457 60 I N -4.203 116.321 120.570 -0.077 0.000 2.353 60 I HA 0.067 4.237 4.170 0.000 0.000 0.248 60 I C 1.076 177.167 176.117 -0.044 0.000 1.119 60 I CA 0.748 62.016 61.300 -0.053 0.000 1.417 60 I CB -2.356 35.621 38.000 -0.040 0.000 1.078 60 I HN 0.419 nan 8.210 nan 0.000 0.421 61 T N -0.440 114.089 114.554 -0.041 0.000 2.851 61 T HA 0.461 4.811 4.350 0.000 0.000 0.298 61 T C 1.213 175.882 174.700 -0.052 0.000 0.977 61 T CA 0.411 62.492 62.100 -0.033 0.000 1.126 61 T CB 0.496 69.350 68.868 -0.023 0.000 0.916 61 T HN 0.693 nan 8.240 nan 0.000 0.529 62 Y N 3.892 124.155 120.300 -0.062 0.000 2.070 62 Y HA -0.028 4.522 4.550 0.000 0.000 0.280 62 Y C 0.184 176.001 175.900 -0.138 0.000 1.148 62 Y CA 1.605 59.611 58.100 -0.156 0.000 1.125 62 Y CB -2.903 35.485 38.460 -0.119 0.000 0.975 62 Y HN 0.705 nan 8.280 nan 0.000 0.492 63 P HA -0.148 nan 4.420 nan 0.000 0.222 63 P C 1.701 179.033 177.300 0.053 0.000 1.147 63 P CA 2.226 65.329 63.100 0.004 0.000 0.790 63 P CB -0.440 31.269 31.700 0.015 0.000 0.780 64 R N 0.910 121.435 120.500 0.042 0.000 2.061 64 R HA 0.069 4.409 4.340 0.000 0.000 0.230 64 R C 2.579 178.998 176.300 0.198 0.000 1.140 64 R CA 1.887 58.050 56.100 0.104 0.000 0.940 64 R CB -1.985 28.345 30.300 0.050 0.000 0.839 64 R HN 0.271 nan 8.270 nan 0.000 0.429 65 A N 1.174 124.067 122.820 0.121 0.000 1.997 65 A HA -0.103 4.217 4.320 0.000 0.000 0.221 65 A C 2.492 180.260 177.584 0.307 0.000 1.172 65 A CA 1.664 53.842 52.037 0.234 0.000 0.645 65 A CB -0.555 18.495 19.000 0.084 0.000 0.813 65 A HN 0.512 nan 8.150 nan 0.000 0.454 66 L N -1.859 119.461 121.223 0.163 0.000 1.990 66 L HA -0.239 4.101 4.340 0.000 0.000 0.213 66 L C 2.667 179.651 176.870 0.190 0.000 1.072 66 L CA 1.985 56.912 54.840 0.146 0.000 0.755 66 L CB -0.602 41.536 42.059 0.131 0.000 0.889 66 L HN 0.836 nan 8.230 nan 0.000 0.432 67 W N -0.184 121.161 121.300 0.074 0.000 2.465 67 W HA -0.226 4.434 4.660 0.000 0.000 0.268 67 W C 2.210 178.801 176.519 0.118 0.000 1.242 67 W CA 0.920 58.303 57.345 0.064 0.000 1.248 67 W CB -0.241 29.241 29.460 0.036 0.000 1.118 67 W HN 0.339 nan 8.180 nan 0.000 0.587 68 W N 1.943 123.289 121.300 0.075 0.000 2.418 68 W HA -0.115 4.546 4.660 0.001 0.000 0.319 68 W C 2.870 179.355 176.519 -0.057 0.000 1.183 68 W CA 3.738 61.087 57.345 0.008 0.000 1.327 68 W CB -0.874 28.616 29.460 0.049 0.000 1.163 68 W HN -0.098 nan 8.180 nan 0.000 0.479 69 S N 0.505 115.969 115.700 -0.393 0.000 2.392 69 S HA -0.246 4.224 4.470 0.000 0.000 0.232 69 S C 1.809 176.123 174.600 -0.478 0.000 1.041 69 S CA 2.998 60.776 58.200 -0.702 0.000 1.026 69 S CB -1.102 61.936 63.200 -0.271 0.000 0.845 69 S HN 0.218 nan 8.310 nan 0.000 0.465 70 V N 1.310 121.025 119.914 -0.331 0.000 2.379 70 V HA -0.035 4.085 4.120 0.000 0.000 0.245 70 V C 3.071 178.966 176.094 -0.330 0.000 1.044 70 V CA 2.099 64.227 62.300 -0.286 0.000 1.036 70 V CB -1.099 30.570 31.823 -0.257 0.000 0.664 70 V HN 0.799 nan 8.190 nan 0.000 0.453 71 E N -0.283 119.662 120.200 -0.425 0.000 2.208 71 E HA -0.216 4.134 4.350 0.000 0.000 0.193 71 E C 2.134 178.585 176.600 -0.248 0.000 0.988 71 E CA 1.744 57.987 56.400 -0.261 0.000 0.828 71 E CB -1.004 28.647 29.700 -0.082 0.000 0.763 71 E HN 0.682 nan 8.360 nan 0.000 0.478 72 T N 0.109 114.435 114.554 -0.381 0.000 2.732 72 T HA 0.161 4.511 4.350 0.000 0.000 0.261 72 T C 2.412 176.927 174.700 -0.307 0.000 1.040 72 T CA 1.365 63.208 62.100 -0.428 0.000 1.145 72 T CB -0.367 67.963 68.868 -0.898 0.000 0.866 72 T HN 0.554 nan 8.240 nan 0.000 0.427 73 A N 1.733 124.377 122.820 -0.293 0.000 2.121 73 A HA -0.063 4.257 4.320 0.000 0.000 0.218 73 A C 2.430 179.977 177.584 -0.060 0.000 1.154 73 A CA 1.786 53.730 52.037 -0.154 0.000 0.679 73 A CB -0.964 17.963 19.000 -0.122 0.000 0.795 73 A HN 0.637 nan 8.150 nan 0.000 0.458 74 T N -3.640 110.843 114.554 -0.118 0.000 3.014 74 T HA 0.094 4.444 4.350 0.000 0.000 0.263 74 T C 1.145 175.725 174.700 -0.201 0.000 1.078 74 T CA 1.728 63.740 62.100 -0.147 0.000 1.135 74 T CB -0.466 68.300 68.868 -0.170 0.000 0.895 74 T HN 1.482 nan 8.240 nan 0.000 0.480 75 T N -2.596 111.851 114.554 -0.178 0.000 5.291 75 T HA -0.174 4.176 4.350 0.000 0.000 0.267 75 T C 1.141 175.726 174.700 -0.192 0.000 2.200 75 T CA 1.010 63.010 62.100 -0.166 0.000 3.771 75 T CB -2.408 66.364 68.868 -0.160 0.000 0.413 75 T HN 0.910 nan 8.240 nan 0.000 1.099 76 V N 1.322 121.095 119.914 -0.236 0.000 2.261 76 V HA 0.615 4.735 4.120 0.000 0.000 0.235 76 V C 2.569 178.479 176.094 -0.306 0.000 1.044 76 V CA 2.038 64.132 62.300 -0.343 0.000 1.007 76 V CB -1.308 30.198 31.823 -0.529 0.000 0.647 76 V HN 2.345 nan 8.190 nan 0.000 0.462 77 G N -1.470 107.188 108.800 -0.236 0.000 2.401 77 G HA2 -0.230 3.730 3.960 0.000 0.000 0.283 77 G HA3 -0.230 3.730 3.960 0.000 0.000 0.283 77 G C 0.095 174.962 174.900 -0.055 0.000 1.117 77 G CA 0.525 45.576 45.100 -0.081 0.000 1.051 77 G HN 0.750 nan 8.290 nan 0.000 0.510 78 Y N -0.349 119.965 120.300 0.023 0.000 2.081 78 Y HA 0.094 4.644 4.550 0.000 0.000 0.280 78 Y C 2.778 178.715 175.900 0.063 0.000 1.163 78 Y CA 2.451 60.581 58.100 0.051 0.000 1.135 78 Y CB -0.100 38.414 38.460 0.090 0.000 0.970 78 Y HN 1.368 nan 8.280 nan 0.000 0.498 79 G N -1.164 107.792 108.800 0.260 0.000 2.336 79 G HA2 -0.287 3.673 3.960 0.000 0.000 0.194 79 G HA3 -0.287 3.673 3.960 0.000 0.000 0.194 79 G C 0.950 175.949 174.900 0.164 0.000 0.999 79 G CA 0.355 45.558 45.100 0.172 0.000 0.669 79 G HN 0.450 nan 8.290 nan 0.000 0.482 80 D N 0.905 121.423 120.400 0.196 0.000 2.182 80 D HA 0.035 4.675 4.640 0.000 0.000 0.201 80 D C 1.192 177.573 176.300 0.135 0.000 0.986 80 D CA 1.758 55.845 54.000 0.146 0.000 0.847 80 D CB -0.192 40.693 40.800 0.141 0.000 0.942 80 D HN 1.059 nan 8.370 nan 0.000 0.467 81 L N -4.593 116.742 121.223 0.186 0.000 2.397 81 L HA 0.743 5.083 4.340 0.000 0.000 0.251 81 L C -0.944 176.003 176.870 0.128 0.000 1.064 81 L CA -1.431 53.481 54.840 0.119 0.000 0.859 81 L CB 1.410 43.527 42.059 0.096 0.000 1.468 81 L HN 0.039 nan 8.230 nan 0.000 0.411 82 Y N -1.125 119.183 120.300 0.013 0.000 2.194 82 Y HA 0.613 5.163 4.550 0.000 0.000 0.314 82 Y C -3.107 172.731 175.900 -0.103 0.000 1.323 82 Y CA -1.199 56.904 58.100 0.005 0.000 1.357 82 Y CB -0.465 38.053 38.460 0.096 0.000 1.300 82 Y HN 0.788 nan 8.280 nan 0.000 0.396 83 P HA 0.507 nan 4.420 nan 0.000 0.271 83 P C 0.521 177.779 177.300 -0.071 0.000 1.244 83 P CA 0.944 63.918 63.100 -0.210 0.000 0.793 83 P CB 1.910 33.401 31.700 -0.348 0.000 0.984 84 V N -4.621 115.266 119.914 -0.045 0.000 3.509 84 V HA 0.126 4.246 4.120 0.000 0.000 0.286 84 V C 0.439 176.547 176.094 0.025 0.000 1.618 84 V CA -0.152 62.149 62.300 0.001 0.000 1.088 84 V CB -0.701 31.122 31.823 -0.001 0.000 0.909 84 V HN 0.415 nan 8.190 nan 0.000 0.429 85 T N 3.313 117.879 114.554 0.020 0.000 2.853 85 T HA 0.281 4.631 4.350 0.000 0.000 0.298 85 T C 1.134 175.928 174.700 0.158 0.000 0.978 85 T CA 0.090 62.225 62.100 0.059 0.000 1.152 85 T CB 1.643 70.533 68.868 0.036 0.000 0.914 85 T HN 0.164 nan 8.240 nan 0.000 0.539 86 L N 3.008 124.368 121.223 0.228 0.000 2.103 86 L HA -0.135 4.205 4.340 0.000 0.000 0.215 86 L C 1.909 179.064 176.870 0.476 0.000 1.080 86 L CA 1.753 56.823 54.840 0.383 0.000 0.764 86 L CB -0.824 41.576 42.059 0.568 0.000 0.890 86 L HN 0.782 nan 8.230 nan 0.000 0.435 87 W N -1.207 120.097 121.300 0.006 0.000 2.444 87 W HA -0.028 4.632 4.660 0.000 0.000 0.308 87 W C 2.238 178.769 176.519 0.021 0.000 1.183 87 W CA 0.535 57.889 57.345 0.014 0.000 1.340 87 W CB -0.611 28.856 29.460 0.010 0.000 1.138 87 W HN 0.326 nan 8.180 nan 0.000 0.510 88 G N 0.814 109.752 108.800 0.229 0.000 2.469 88 G HA2 -0.370 3.590 3.960 0.000 0.000 0.220 88 G HA3 -0.370 3.590 3.960 0.000 0.000 0.220 88 G C 1.609 176.566 174.900 0.095 0.000 1.136 88 G CA 2.211 47.368 45.100 0.095 0.000 0.759 88 G HN 0.277 nan 8.290 nan 0.000 0.562 89 R N 1.069 121.631 120.500 0.103 0.000 2.061 89 R HA 0.091 4.431 4.340 0.000 0.000 0.230 89 R C 2.519 178.871 176.300 0.087 0.000 1.140 89 R CA 1.757 57.921 56.100 0.107 0.000 0.940 89 R CB -1.445 28.911 30.300 0.093 0.000 0.839 89 R HN 0.664 nan 8.270 nan 0.000 0.429 90 L N 0.929 122.165 121.223 0.022 0.000 2.021 90 L HA -0.136 4.204 4.340 0.000 0.000 0.215 90 L C 2.225 179.089 176.870 -0.010 0.000 1.074 90 L CA 2.448 57.254 54.840 -0.057 0.000 0.760 90 L CB -1.661 40.259 42.059 -0.232 0.000 0.889 90 L HN 0.167 nan 8.230 nan 0.000 0.433 91 V N 1.316 121.248 119.914 0.031 0.000 2.282 91 V HA -0.339 3.781 4.120 0.000 0.000 0.249 91 V C 3.231 179.411 176.094 0.144 0.000 1.057 91 V CA 2.253 64.606 62.300 0.088 0.000 1.032 91 V CB -1.487 30.429 31.823 0.154 0.000 0.645 91 V HN 0.741 nan 8.190 nan 0.000 0.447 92 A N 0.404 123.370 122.820 0.242 0.000 1.859 92 A HA -0.220 4.100 4.320 0.000 0.000 0.217 92 A C 2.355 179.996 177.584 0.095 0.000 1.198 92 A CA 2.775 54.983 52.037 0.284 0.000 0.629 92 A CB -1.044 18.227 19.000 0.452 0.000 0.830 92 A HN 0.541 nan 8.150 nan 0.000 0.446 93 V N -1.141 118.817 119.914 0.073 0.000 2.428 93 V HA -0.289 3.831 4.120 0.000 0.000 0.255 93 V C 2.286 178.381 176.094 0.001 0.000 1.080 93 V CA 2.178 64.492 62.300 0.023 0.000 1.083 93 V CB -1.607 30.221 31.823 0.009 0.000 0.665 93 V HN 0.274 nan 8.190 nan 0.000 0.461 94 V N -0.774 119.143 119.914 0.006 0.000 2.427 94 V HA -0.163 3.957 4.120 0.000 0.000 0.248 94 V C 2.477 178.561 176.094 -0.017 0.000 1.051 94 V CA 1.958 64.255 62.300 -0.006 0.000 1.048 94 V CB 0.213 32.037 31.823 0.002 0.000 0.666 94 V HN 0.451 nan 8.190 nan 0.000 0.456 95 V N -0.229 119.671 119.914 -0.023 0.000 2.323 95 V HA -0.275 3.845 4.120 0.000 0.000 0.244 95 V C 2.301 178.335 176.094 -0.099 0.000 1.041 95 V CA 2.375 64.629 62.300 -0.078 0.000 1.025 95 V CB -0.162 31.569 31.823 -0.154 0.000 0.656 95 V HN 0.528 nan 8.190 nan 0.000 0.451 96 M N 0.301 119.842 119.600 -0.098 0.000 2.082 96 M HA -0.194 4.286 4.480 0.000 0.000 0.258 96 M C 2.186 178.461 176.300 -0.041 0.000 1.071 96 M CA 2.806 58.057 55.300 -0.081 0.000 1.103 96 M CB -1.286 31.276 32.600 -0.064 0.000 1.307 96 M HN 0.392 nan 8.290 nan 0.000 0.409 97 V N -0.480 119.416 119.914 -0.031 0.000 2.363 97 V HA -0.311 3.809 4.120 0.000 0.000 0.254 97 V C 2.396 178.480 176.094 -0.016 0.000 1.074 97 V CA 2.076 64.365 62.300 -0.019 0.000 1.069 97 V CB -1.770 30.042 31.823 -0.019 0.000 0.659 97 V HN 0.461 nan 8.190 nan 0.000 0.455 98 A N 1.332 124.136 122.820 -0.028 0.000 1.851 98 A HA 0.029 4.350 4.320 0.000 0.000 0.216 98 A C 2.536 180.105 177.584 -0.024 0.000 1.195 98 A CA 2.499 54.514 52.037 -0.036 0.000 0.622 98 A CB -1.774 17.197 19.000 -0.048 0.000 0.831 98 A HN 0.853 nan 8.150 nan 0.000 0.444 99 G N 0.720 109.526 108.800 0.009 0.000 2.553 99 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 99 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 99 G C 1.476 176.562 174.900 0.309 0.000 1.195 99 G CA 1.973 47.159 45.100 0.144 0.000 0.779 99 G HN 0.781 nan 8.290 nan 0.000 0.577 100 I N -0.654 120.014 120.570 0.164 0.000 2.127 100 I HA -0.076 4.094 4.170 0.000 0.000 0.241 100 I C 2.685 178.875 176.117 0.121 0.000 1.075 100 I CA 2.133 63.519 61.300 0.143 0.000 1.334 100 I CB -1.444 36.579 38.000 0.038 0.000 1.040 100 I HN 0.039 nan 8.210 nan 0.000 0.405 101 T N 0.851 115.433 114.554 0.047 0.000 2.580 101 T HA -0.287 4.063 4.350 0.000 0.000 0.265 101 T C 2.155 176.844 174.700 -0.019 0.000 1.063 101 T CA 2.940 65.046 62.100 0.009 0.000 1.170 101 T CB -0.668 68.191 68.868 -0.015 0.000 0.863 101 T HN 0.680 nan 8.240 nan 0.000 0.418 102 S N 0.785 116.438 115.700 -0.078 0.000 2.389 102 S HA -0.216 4.254 4.470 0.000 0.000 0.231 102 S C 1.812 176.244 174.600 -0.279 0.000 1.052 102 S CA 1.693 59.761 58.200 -0.221 0.000 1.053 102 S CB -0.840 62.145 63.200 -0.358 0.000 0.886 102 S HN 0.438 nan 8.310 nan 0.000 0.456 103 F N 1.958 121.872 119.950 -0.061 0.000 2.149 103 F HA 0.266 4.793 4.527 -0.000 0.000 0.294 103 F C 2.956 178.724 175.800 -0.054 0.000 1.095 103 F CA 0.733 58.696 58.000 -0.062 0.000 1.276 103 F CB -1.280 37.682 39.000 -0.063 0.000 1.023 103 F HN 0.358 nan 8.300 nan 0.000 0.480 104 G N 0.359 109.240 108.800 0.136 0.000 2.562 104 G HA2 -0.281 3.679 3.960 0.000 0.000 0.223 104 G HA3 -0.281 3.679 3.960 0.000 0.000 0.223 104 G C 1.660 176.575 174.900 0.026 0.000 1.102 104 G CA 1.116 46.253 45.100 0.061 0.000 0.742 104 G HN 0.191 nan 8.290 nan 0.000 0.587 105 L N 0.184 121.405 121.223 -0.004 0.000 1.943 105 L HA -0.092 4.248 4.340 0.000 0.000 0.215 105 L C 3.121 179.972 176.870 -0.032 0.000 1.074 105 L CA 1.314 56.136 54.840 -0.030 0.000 0.759 105 L CB -0.871 41.145 42.059 -0.072 0.000 0.888 105 L HN 0.099 nan 8.230 nan 0.000 0.433 106 V N -0.596 119.285 119.914 -0.056 0.000 2.439 106 V HA -0.371 3.749 4.120 0.000 0.000 0.253 106 V C 2.381 178.465 176.094 -0.018 0.000 1.074 106 V CA 2.241 64.500 62.300 -0.067 0.000 1.076 106 V CB -1.269 30.522 31.823 -0.053 0.000 0.664 106 V HN 0.613 nan 8.190 nan 0.000 0.461 107 T N 0.332 114.899 114.554 0.022 0.000 2.701 107 T HA -0.108 4.242 4.350 0.000 0.000 0.263 107 T C 2.113 176.829 174.700 0.027 0.000 1.040 107 T CA 1.485 63.602 62.100 0.028 0.000 1.147 107 T CB -0.480 68.408 68.868 0.034 0.000 0.865 107 T HN 0.585 nan 8.240 nan 0.000 0.426 108 A N 1.616 124.451 122.820 0.024 0.000 1.902 108 A HA 0.171 4.491 4.320 0.000 0.000 0.217 108 A C 2.655 180.275 177.584 0.059 0.000 1.181 108 A CA 1.829 53.885 52.037 0.032 0.000 0.623 108 A CB -1.135 17.881 19.000 0.026 0.000 0.818 108 A HN 0.521 nan 8.150 nan 0.000 0.443 109 A N -0.545 122.315 122.820 0.066 0.000 1.898 109 A HA 0.191 4.511 4.320 0.000 0.000 0.216 109 A C 2.435 180.129 177.584 0.183 0.000 1.181 109 A CA 2.222 54.346 52.037 0.146 0.000 0.620 109 A CB -1.137 17.871 19.000 0.012 0.000 0.819 109 A HN 1.236 nan 8.150 nan 0.000 0.442 110 L N -1.196 120.079 121.223 0.086 0.000 2.093 110 L HA 0.267 4.607 4.340 0.000 0.000 0.208 110 L C 2.883 179.823 176.870 0.118 0.000 1.085 110 L CA 2.474 57.381 54.840 0.112 0.000 0.755 110 L CB -2.097 39.994 42.059 0.053 0.000 0.904 110 L HN 0.646 nan 8.230 nan 0.000 0.435 111 A N 0.067 122.934 122.820 0.079 0.000 1.897 111 A HA -0.131 4.189 4.320 0.000 0.000 0.215 111 A C 2.658 180.272 177.584 0.050 0.000 1.181 111 A CA 2.478 54.548 52.037 0.054 0.000 0.620 111 A CB -1.157 17.862 19.000 0.031 0.000 0.821 111 A HN 0.833 nan 8.150 nan 0.000 0.443 112 T N -4.217 110.366 114.554 0.049 0.000 2.777 112 T HA -0.196 4.154 4.350 0.000 0.000 0.266 112 T C 2.065 176.780 174.700 0.026 0.000 1.040 112 T CA 2.007 64.095 62.100 -0.021 0.000 1.141 112 T CB -1.192 67.586 68.868 -0.151 0.000 0.868 112 T HN 0.914 nan 8.240 nan 0.000 0.444 113 W N 0.798 122.213 121.300 0.191 0.000 2.374 113 W HA 0.293 4.953 4.660 0.000 0.000 0.288 113 W C 2.870 179.468 176.519 0.133 0.000 1.218 113 W CA 1.114 58.611 57.345 0.254 0.000 1.245 113 W CB -1.310 28.470 29.460 0.533 0.000 1.126 113 W HN 0.524 nan 8.180 nan 0.000 0.545 114 F N 0.176 120.195 119.950 0.114 0.000 2.615 114 F HA 0.361 4.888 4.527 0.000 0.000 0.297 114 F C 2.252 178.075 175.800 0.038 0.000 1.124 114 F CA 1.940 59.983 58.000 0.071 0.000 1.451 114 F CB -0.999 38.042 39.000 0.069 0.000 1.103 114 F HN 0.500 nan 8.300 nan 0.000 0.569 115 V N 0.111 120.041 119.914 0.027 0.000 2.599 115 V HA 0.245 4.365 4.120 0.000 0.000 0.245 115 V C 2.421 178.512 176.094 -0.005 0.000 1.046 115 V CA 1.587 63.890 62.300 0.005 0.000 1.065 115 V CB -1.310 30.509 31.823 -0.007 0.000 0.703 115 V HN 0.424 nan 8.190 nan 0.000 0.464 116 G N -0.530 108.265 108.800 -0.010 0.000 2.843 116 G HA2 -0.087 3.873 3.960 0.000 0.000 0.205 116 G HA3 -0.087 3.873 3.960 0.000 0.000 0.205 116 G C 1.357 176.252 174.900 -0.009 0.000 1.160 116 G CA 0.219 45.308 45.100 -0.017 0.000 0.819 116 G HN 0.348 nan 8.290 nan 0.000 0.516 117 R N 0.218 120.716 120.500 -0.003 0.000 2.432 117 R HA 0.188 4.529 4.340 0.000 0.000 0.260 117 R C 1.792 178.090 176.300 -0.004 0.000 0.935 117 R CA -0.227 55.870 56.100 -0.004 0.000 1.080 117 R CB -0.058 30.243 30.300 0.002 0.000 1.155 117 R HN 0.487 nan 8.270 nan 0.000 0.531 118 E N 0.945 121.143 120.200 -0.005 0.000 2.076 118 E HA -0.105 4.245 4.350 0.000 0.000 0.190 118 E C 0.388 176.984 176.600 -0.006 0.000 0.979 118 E CA 0.191 56.589 56.400 -0.004 0.000 0.807 118 E CB -0.026 29.671 29.700 -0.005 0.000 0.761 118 E HN 0.427 nan 8.360 nan 0.000 0.454 119 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 119 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481