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 3cfi_1_D DATA FIRST_RESID 28 DATA SEQUENCE INTVGYLEQK MFAAMVADNQ MAMVMLNPXN LKASNGEEEL AGQTWYWKVA DATA SEQUENCE PVATTXXLLK AFDVSVAAEK QASPIITVRS YVA 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.157 176.117 0.067 0.000 1.063 28 I CA 0.000 61.333 61.300 0.055 0.000 1.566 28 I CB 0.000 38.033 38.000 0.054 0.000 1.214 29 N N 0.911 119.674 118.700 0.105 0.000 2.537 29 N HA 0.137 4.897 4.740 0.034 0.000 0.281 29 N C 0.174 175.807 175.510 0.205 0.000 1.097 29 N CA 0.166 53.288 53.050 0.120 0.000 0.964 29 N CB 1.627 40.173 38.487 0.098 0.000 1.588 29 N HN -0.026 nan 8.380 nan 0.000 0.511 30 T N -1.595 113.048 114.554 0.149 0.000 2.951 30 T HA -0.063 4.308 4.350 0.034 0.000 0.268 30 T C 1.127 175.975 174.700 0.247 0.000 1.073 30 T CA 0.585 62.796 62.100 0.184 0.000 1.134 30 T CB -0.041 68.872 68.868 0.074 0.000 0.884 30 T HN 0.386 nan 8.240 nan 0.000 0.479 31 V N 1.702 121.705 119.914 0.148 0.000 2.763 31 V HA 0.462 4.602 4.120 0.034 0.000 0.306 31 V C 1.497 177.636 176.094 0.074 0.000 1.059 31 V CA 1.378 63.736 62.300 0.097 0.000 1.138 31 V CB 0.189 32.046 31.823 0.057 0.000 0.940 31 V HN 0.928 nan 8.190 nan 0.000 0.489 32 G N 4.723 113.532 108.800 0.016 0.000 2.349 32 G HA2 -0.316 3.664 3.960 0.034 0.000 0.213 32 G HA3 -0.316 3.664 3.960 0.034 0.000 0.213 32 G C 0.579 175.367 174.900 -0.186 0.000 1.044 32 G CA 0.657 45.692 45.100 -0.108 0.000 0.633 32 G HN 0.812 nan 8.290 nan 0.000 0.506 33 Y N 0.116 120.451 120.300 0.058 0.000 2.347 33 Y HA 0.465 5.034 4.550 0.032 0.000 0.294 33 Y C 2.680 178.598 175.900 0.029 0.000 1.117 33 Y CA 0.993 59.128 58.100 0.059 0.000 1.184 33 Y CB -0.345 38.142 38.460 0.044 0.000 1.047 33 Y HN 0.296 nan 8.280 nan 0.000 0.546 34 L N 0.683 121.994 121.223 0.147 0.000 2.131 34 L HA -0.160 4.200 4.340 0.034 0.000 0.210 34 L C 1.913 178.735 176.870 -0.079 0.000 1.092 34 L CA 1.712 56.572 54.840 0.032 0.000 0.759 34 L CB -0.424 41.645 42.059 0.018 0.000 0.903 34 L HN 0.194 nan 8.230 nan 0.000 0.435 35 E N -1.169 118.979 120.200 -0.087 0.000 2.031 35 E HA -0.262 4.108 4.350 0.034 0.000 0.193 35 E C 2.147 178.637 176.600 -0.182 0.000 0.994 35 E CA 1.297 57.543 56.400 -0.257 0.000 0.800 35 E CB -0.197 29.511 29.700 0.013 0.000 0.752 35 E HN 0.586 nan 8.360 nan 0.000 0.447 36 Q N 0.730 120.606 119.800 0.126 0.000 2.096 36 Q HA -0.224 4.137 4.340 0.034 0.000 0.204 36 Q C 2.231 178.317 176.000 0.143 0.000 0.982 36 Q CA 1.352 57.355 55.803 0.334 0.000 0.850 36 Q CB -0.124 28.813 28.738 0.331 0.000 0.901 36 Q HN 0.118 nan 8.270 nan 0.000 0.422 37 K N 0.461 120.889 120.400 0.047 0.000 2.057 37 K HA -0.166 4.174 4.320 0.034 0.000 0.207 37 K C 2.066 178.603 176.600 -0.105 0.000 1.049 37 K CA 1.297 57.580 56.287 -0.006 0.000 0.931 37 K CB -0.088 32.414 32.500 0.002 0.000 0.714 37 K HN 0.152 nan 8.250 nan 0.000 0.440 38 M N -0.233 119.238 119.600 -0.215 0.000 2.123 38 M HA -0.088 4.412 4.480 0.034 0.000 0.263 38 M C 1.461 177.608 176.300 -0.256 0.000 1.069 38 M CA 1.430 56.562 55.300 -0.280 0.000 1.133 38 M CB 0.024 32.369 32.600 -0.425 0.000 1.356 38 M HN 0.077 nan 8.290 nan 0.000 0.415 39 F N 0.412 120.242 119.950 -0.200 0.000 2.186 39 F HA 0.007 4.553 4.527 0.032 0.000 0.299 39 F C 2.656 177.958 175.800 -0.830 0.000 1.090 39 F CA 0.999 58.748 58.000 -0.417 0.000 1.307 39 F CB -1.573 37.267 39.000 -0.267 0.000 1.019 39 F HN 0.206 nan 8.300 nan 0.000 0.489 40 A N 0.093 122.526 122.820 -0.646 0.000 1.933 40 A HA -0.013 4.328 4.320 0.034 0.000 0.218 40 A C 2.462 179.883 177.584 -0.272 0.000 1.175 40 A CA 1.701 53.397 52.037 -0.568 0.000 0.628 40 A CB -1.209 17.677 19.000 -0.190 0.000 0.814 40 A HN 0.277 nan 8.150 nan 0.000 0.444 41 A N -0.650 122.061 122.820 -0.181 0.000 1.930 41 A HA -0.086 4.254 4.320 0.034 0.000 0.217 41 A C 2.243 179.757 177.584 -0.116 0.000 1.175 41 A CA 1.696 53.666 52.037 -0.112 0.000 0.627 41 A CB -0.512 18.437 19.000 -0.086 0.000 0.815 41 A HN 0.529 nan 8.150 nan 0.000 0.443 42 M N -0.825 118.694 119.600 -0.134 0.000 2.117 42 M HA -0.135 4.365 4.480 0.034 0.000 0.262 42 M C 2.128 178.343 176.300 -0.142 0.000 1.065 42 M CA 1.417 56.654 55.300 -0.105 0.000 1.114 42 M CB -0.431 32.138 32.600 -0.052 0.000 1.361 42 M HN 0.267 nan 8.290 nan 0.000 0.408 43 V N 0.369 120.150 119.914 -0.221 0.000 2.343 43 V HA -0.256 3.885 4.120 0.034 0.000 0.247 43 V C 2.612 178.610 176.094 -0.159 0.000 1.051 43 V CA 2.004 64.184 62.300 -0.200 0.000 1.036 43 V CB -1.188 30.496 31.823 -0.232 0.000 0.654 43 V HN 0.523 nan 8.190 nan 0.000 0.451 44 A N -0.182 122.569 122.820 -0.116 0.000 1.902 44 A HA -0.258 4.083 4.320 0.034 0.000 0.217 44 A C 1.990 179.526 177.584 -0.080 0.000 1.181 44 A CA 2.063 54.057 52.037 -0.070 0.000 0.623 44 A CB -0.610 18.373 19.000 -0.029 0.000 0.818 44 A HN 0.539 nan 8.150 nan 0.000 0.443 45 D N 0.120 120.472 120.400 -0.080 0.000 2.117 45 D HA -0.122 4.538 4.640 0.034 0.000 0.197 45 D C 1.659 177.908 176.300 -0.084 0.000 0.987 45 D CA 1.244 55.206 54.000 -0.064 0.000 0.829 45 D CB -0.392 40.374 40.800 -0.056 0.000 0.961 45 D HN 0.362 nan 8.370 nan 0.000 0.460 46 N N 0.563 119.192 118.700 -0.120 0.000 2.120 46 N HA -0.118 4.642 4.740 0.034 0.000 0.188 46 N C 1.768 177.153 175.510 -0.208 0.000 1.024 46 N CA 0.834 53.798 53.050 -0.143 0.000 0.852 46 N CB -0.192 38.207 38.487 -0.148 0.000 1.003 46 N HN 0.236 nan 8.380 nan 0.000 0.424 47 Q N 0.157 119.776 119.800 -0.302 0.000 2.172 47 Q HA 0.102 4.462 4.340 0.034 0.000 0.200 47 Q C 2.093 177.949 176.000 -0.240 0.000 0.964 47 Q CA 0.589 56.124 55.803 -0.447 0.000 0.855 47 Q CB -0.263 28.026 28.738 -0.748 0.000 0.918 47 Q HN 0.482 nan 8.270 nan 0.000 0.444 48 M N 0.090 119.638 119.600 -0.088 0.000 2.108 48 M HA -0.161 4.339 4.480 0.034 0.000 0.261 48 M C 2.152 178.469 176.300 0.028 0.000 1.066 48 M CA 1.686 57.031 55.300 0.076 0.000 1.107 48 M CB -0.309 32.351 32.600 0.101 0.000 1.356 48 M HN 0.185 nan 8.290 nan 0.000 0.406 49 A N -0.221 122.577 122.820 -0.036 0.000 1.930 49 A HA -0.128 4.212 4.320 0.034 0.000 0.217 49 A C 2.093 179.632 177.584 -0.074 0.000 1.175 49 A CA 1.205 53.218 52.037 -0.039 0.000 0.627 49 A CB -0.400 18.572 19.000 -0.048 0.000 0.815 49 A HN 0.371 nan 8.150 nan 0.000 0.443 50 M N 0.116 119.640 119.600 -0.128 0.000 2.175 50 M HA -0.100 4.401 4.480 0.034 0.000 0.264 50 M C 2.269 178.477 176.300 -0.153 0.000 1.063 50 M CA 1.778 56.992 55.300 -0.143 0.000 1.119 50 M CB -1.097 31.386 32.600 -0.196 0.000 1.377 50 M HN 0.486 nan 8.290 nan 0.000 0.415 51 V N -2.699 117.088 119.914 -0.212 0.000 2.667 51 V HA -0.143 3.998 4.120 0.034 0.000 0.252 51 V C 2.175 178.130 176.094 -0.232 0.000 1.065 51 V CA 0.979 63.099 62.300 -0.300 0.000 1.083 51 V CB -0.895 30.558 31.823 -0.617 0.000 0.692 51 V HN 0.300 nan 8.190 nan 0.000 0.468 52 M N -0.151 119.377 119.600 -0.120 0.000 2.476 52 M HA 0.128 4.629 4.480 0.034 0.000 0.262 52 M C 2.066 178.344 176.300 -0.037 0.000 1.079 52 M CA 1.266 56.546 55.300 -0.034 0.000 1.104 52 M CB -0.806 31.814 32.600 0.033 0.000 1.409 52 M HN 0.413 nan 8.290 nan 0.000 0.467 53 L N -0.068 121.121 121.223 -0.055 0.000 2.201 53 L HA -0.129 4.231 4.340 0.034 0.000 0.212 53 L C 0.868 177.714 176.870 -0.040 0.000 1.105 53 L CA 0.770 55.585 54.840 -0.042 0.000 0.775 53 L CB -0.302 41.730 42.059 -0.046 0.000 0.913 53 L HN 0.302 nan 8.230 nan 0.000 0.440 54 N N -0.070 118.595 118.700 -0.057 0.000 2.790 54 N HA 0.240 5.000 4.740 0.034 0.000 0.256 54 N C -2.638 172.836 175.510 -0.060 0.000 1.409 54 N CA -1.752 51.269 53.050 -0.049 0.000 0.799 54 N CB 0.937 39.396 38.487 -0.046 0.000 1.170 54 N HN -0.104 nan 8.380 nan 0.000 0.507 58 L N 2.654 123.852 121.223 -0.041 0.000 2.315 58 L HA 0.345 4.705 4.340 0.034 0.000 0.283 58 L C -0.120 176.719 176.870 -0.051 0.000 1.089 58 L CA 0.139 54.934 54.840 -0.074 0.000 0.833 58 L CB 0.440 42.482 42.059 -0.029 0.000 1.170 58 L HN 0.307 nan 8.230 nan 0.000 0.442 59 K N 3.845 124.200 120.400 -0.074 0.000 2.385 59 K HA 0.703 5.043 4.320 0.034 0.000 0.248 59 K C -0.988 175.604 176.600 -0.013 0.000 0.955 59 K CA -0.715 55.554 56.287 -0.030 0.000 0.816 59 K CB 1.972 34.459 32.500 -0.022 0.000 1.250 59 K HN 0.595 nan 8.250 nan 0.000 0.434 60 A N 1.832 124.662 122.820 0.017 0.000 2.366 60 A HA 0.512 4.853 4.320 0.034 0.000 0.272 60 A C -0.602 177.015 177.584 0.054 0.000 1.135 60 A CA -0.045 52.017 52.037 0.042 0.000 0.804 60 A CB 0.134 19.157 19.000 0.039 0.000 1.064 60 A HN 0.758 nan 8.150 nan 0.000 0.499 61 S N 1.915 117.674 115.700 0.097 0.000 2.625 61 S HA 0.777 5.267 4.470 0.034 0.000 0.271 61 S C -1.206 173.459 174.600 0.109 0.000 1.161 61 S CA -0.725 57.542 58.200 0.113 0.000 0.820 61 S CB 1.707 65.015 63.200 0.180 0.000 1.137 61 S HN 1.334 nan 8.310 nan 0.000 0.470 62 N N -0.154 118.489 118.700 -0.095 0.000 2.494 62 N HA 0.774 5.535 4.740 0.034 0.000 0.270 62 N C -0.370 174.559 175.510 -0.967 0.000 1.285 62 N CA -0.181 52.593 53.050 -0.459 0.000 0.812 62 N CB 1.266 39.606 38.487 -0.244 0.000 1.557 62 N HN 1.242 nan 8.380 nan 0.000 0.487 63 G N 0.089 107.866 108.800 -1.704 0.000 2.428 63 G HA2 0.425 4.405 3.960 0.034 0.000 0.305 63 G HA3 0.425 4.405 3.960 0.034 0.000 0.305 63 G C -1.988 172.182 174.900 -1.216 0.000 1.260 63 G CA -0.649 43.647 45.100 -1.341 0.000 0.853 63 G HN 0.595 nan 8.290 nan 0.000 0.480 64 E N -0.396 119.511 120.200 -0.488 0.000 2.317 64 E HA 0.545 4.915 4.350 0.034 0.000 0.270 64 E C -1.364 175.371 176.600 0.224 0.000 0.885 64 E CA -0.666 55.610 56.400 -0.206 0.000 0.760 64 E CB 3.146 32.676 29.700 -0.283 0.000 1.227 64 E HN 0.435 nan 8.360 nan 0.000 0.434 65 E N 1.902 122.255 120.200 0.254 0.000 2.263 65 E HA 0.132 4.502 4.350 0.034 0.000 0.268 65 E C -1.155 175.564 176.600 0.198 0.000 0.884 65 E CA -0.607 55.947 56.400 0.256 0.000 0.766 65 E CB 1.310 31.179 29.700 0.282 0.000 1.196 65 E HN 0.277 nan 8.360 nan 0.000 0.416 66 E N 3.608 123.876 120.200 0.114 0.000 2.223 66 E HA 0.332 4.702 4.350 0.034 0.000 0.282 66 E C -0.793 175.880 176.600 0.121 0.000 1.046 66 E CA -0.221 56.233 56.400 0.091 0.000 0.857 66 E CB 1.183 30.896 29.700 0.021 0.000 1.055 66 E HN 0.453 nan 8.360 nan 0.000 0.409 67 L N 0.752 122.100 121.223 0.208 0.000 2.513 67 L HA 0.463 4.823 4.340 0.034 0.000 0.261 67 L C -0.392 176.496 176.870 0.030 0.000 0.945 67 L CA -0.221 54.677 54.840 0.097 0.000 0.848 67 L CB 1.584 43.660 42.059 0.027 0.000 1.334 67 L HN 0.596 nan 8.230 nan 0.000 0.407 68 A N 3.155 125.839 122.820 -0.226 0.000 2.783 68 A HA 0.025 4.366 4.320 0.034 0.000 0.292 68 A C 1.253 178.708 177.584 -0.215 0.000 1.495 68 A CA 1.434 53.197 52.037 -0.457 0.000 0.787 68 A CB -2.390 15.741 19.000 -1.448 0.000 1.017 68 A HN 2.547 nan 8.150 nan 0.000 0.516 69 G N -2.185 106.552 108.800 -0.106 0.000 2.249 69 G HA2 -0.068 3.912 3.960 0.034 0.000 0.273 69 G HA3 -0.068 3.912 3.960 0.034 0.000 0.273 69 G C -0.152 174.696 174.900 -0.087 0.000 1.036 69 G CA 1.572 46.627 45.100 -0.075 0.000 0.824 69 G HN 2.143 nan 8.290 nan 0.000 0.504 70 Q N -0.845 118.899 119.800 -0.093 0.000 2.391 70 Q HA 0.574 4.934 4.340 0.034 0.000 0.279 70 Q C -0.526 175.263 176.000 -0.352 0.000 1.028 70 Q CA -0.555 55.101 55.803 -0.245 0.000 0.836 70 Q CB 1.299 29.827 28.738 -0.351 0.000 1.414 70 Q HN 0.182 nan 8.270 nan 0.000 0.397 71 T N 2.235 116.526 114.554 -0.438 0.000 2.817 71 T HA 0.427 4.797 4.350 0.034 0.000 0.293 71 T C -1.251 173.050 174.700 -0.665 0.000 0.964 71 T CA 0.023 61.864 62.100 -0.433 0.000 1.085 71 T CB 0.175 68.822 68.868 -0.369 0.000 0.921 71 T HN 0.343 nan 8.240 nan 0.000 0.502 72 W N 2.208 123.370 121.300 -0.231 0.000 2.600 72 W HA 0.498 5.175 4.660 0.029 0.000 0.325 72 W C -1.150 175.263 176.519 -0.178 0.000 1.034 72 W CA -1.069 56.234 57.345 -0.069 0.000 1.226 72 W CB 0.934 30.438 29.460 0.073 0.000 1.379 72 W HN 0.587 nan 8.180 nan 0.000 0.466 73 Y N 4.329 124.791 120.300 0.270 0.000 2.385 73 Y HA 0.320 4.888 4.550 0.030 0.000 0.341 73 Y C 0.258 176.256 175.900 0.165 0.000 0.965 73 Y CA -1.348 56.804 58.100 0.086 0.000 1.180 73 Y CB 0.520 38.982 38.460 0.003 0.000 1.139 73 Y HN 0.377 nan 8.280 nan 0.000 0.502 74 W N 3.058 124.479 121.300 0.201 0.000 2.647 74 W HA 0.766 5.436 4.660 0.017 0.000 0.353 74 W C -1.484 175.106 176.519 0.118 0.000 1.080 74 W CA -1.429 56.004 57.345 0.147 0.000 1.208 74 W CB 1.589 31.110 29.460 0.102 0.000 1.396 74 W HN 0.491 nan 8.180 nan 0.000 0.573 75 K N 1.066 121.732 120.400 0.443 0.000 2.482 75 K HA 0.600 4.940 4.320 0.034 0.000 0.251 75 K C -1.942 174.888 176.600 0.384 0.000 0.936 75 K CA -0.984 55.499 56.287 0.327 0.000 0.791 75 K CB 2.629 35.213 32.500 0.140 0.000 1.213 75 K HN 0.322 nan 8.250 nan 0.000 0.428 76 V N 1.870 122.015 119.914 0.385 0.000 2.394 76 V HA 0.763 4.903 4.120 0.034 0.000 0.282 76 V C -1.057 175.144 176.094 0.180 0.000 1.031 76 V CA -0.280 62.177 62.300 0.261 0.000 0.881 76 V CB 1.071 32.996 31.823 0.170 0.000 0.982 76 V HN 0.985 nan 8.190 nan 0.000 0.451 77 A N 8.345 131.270 122.820 0.175 0.000 2.375 77 A HA 0.849 5.190 4.320 0.034 0.000 0.291 77 A C -2.894 174.771 177.584 0.134 0.000 1.160 77 A CA -1.685 50.426 52.037 0.123 0.000 0.747 77 A CB 1.486 20.544 19.000 0.097 0.000 1.170 77 A HN 0.687 nan 8.150 nan 0.000 0.458 78 P HA 0.275 nan 4.420 nan 0.000 0.266 78 P C -0.446 176.893 177.300 0.065 0.000 1.193 78 P CA 0.164 63.328 63.100 0.107 0.000 0.770 78 P CB 0.765 32.505 31.700 0.067 0.000 0.836 79 V N 1.224 121.164 119.914 0.042 0.000 3.007 79 V HA 0.602 4.742 4.120 0.034 0.000 0.311 79 V C 0.115 176.215 176.094 0.009 0.000 1.120 79 V CA -1.140 61.166 62.300 0.009 0.000 0.980 79 V CB 1.985 33.788 31.823 -0.032 0.000 1.033 79 V HN 0.693 nan 8.190 nan 0.000 0.429 80 A N 1.496 124.326 122.820 0.017 0.000 2.507 80 A HA 0.337 4.677 4.320 0.034 0.000 0.235 80 A C 1.531 179.138 177.584 0.039 0.000 1.070 80 A CA 1.074 53.127 52.037 0.028 0.000 0.768 80 A CB 0.284 19.300 19.000 0.027 0.000 1.011 80 A HN 1.082 nan 8.150 nan 0.000 0.502 81 T N 1.020 115.605 114.554 0.051 0.000 2.612 81 T HA 0.085 4.455 4.350 0.034 0.000 0.259 81 T C 0.955 175.711 174.700 0.094 0.000 1.065 81 T CA 2.184 64.330 62.100 0.076 0.000 1.167 81 T CB -0.845 68.061 68.868 0.064 0.000 0.863 81 T HN 1.527 nan 8.240 nan 0.000 0.407 86 L N 0.821 122.091 121.223 0.078 0.000 2.508 86 L HA 0.227 4.588 4.340 0.034 0.000 0.410 86 L C -0.586 176.351 176.870 0.112 0.000 1.005 86 L CA 0.870 55.758 54.840 0.080 0.000 1.100 86 L CB -0.075 42.022 42.059 0.062 0.000 1.363 86 L HN 1.132 nan 8.230 nan 0.000 0.744 87 K N 1.492 121.949 120.400 0.097 0.000 1.857 87 K HA 0.301 4.642 4.320 0.034 0.000 0.673 87 K C -0.490 176.155 176.600 0.075 0.000 2.567 87 K CA 1.033 57.382 56.287 0.103 0.000 1.857 87 K CB -1.085 31.491 32.500 0.125 0.000 2.792 87 K HN 2.287 nan 8.250 nan 0.000 0.151 88 A N 0.428 123.269 122.820 0.036 0.000 2.448 88 A HA 0.496 4.837 4.320 0.034 0.000 0.288 88 A C -1.568 175.994 177.584 -0.038 0.000 0.931 88 A CA -0.448 51.460 52.037 -0.215 0.000 0.739 88 A CB 0.122 18.914 19.000 -0.346 0.000 1.037 88 A HN 1.322 nan 8.150 nan 0.000 0.361 89 F N 0.047 119.869 119.950 -0.214 0.000 2.631 89 F HA 0.855 5.388 4.527 0.009 0.000 0.308 89 F C -1.177 174.555 175.800 -0.112 0.000 1.097 89 F CA -0.950 56.979 58.000 -0.118 0.000 0.952 89 F CB 1.442 40.403 39.000 -0.065 0.000 1.307 89 F HN 0.324 nan 8.300 nan 0.000 0.450 90 D N 2.374 122.830 120.400 0.094 0.000 2.303 90 D HA 0.436 5.096 4.640 0.034 0.000 0.236 90 D C -0.873 175.532 176.300 0.175 0.000 1.068 90 D CA -0.177 53.845 54.000 0.036 0.000 0.830 90 D CB 2.620 43.435 40.800 0.026 0.000 1.109 90 D HN 0.437 nan 8.370 nan 0.000 0.496 91 V N 2.591 122.596 119.914 0.151 0.000 2.364 91 V HA 0.337 4.477 4.120 0.034 0.000 0.272 91 V C 0.398 176.573 176.094 0.134 0.000 1.036 91 V CA -0.385 62.023 62.300 0.180 0.000 0.880 91 V CB 1.181 33.099 31.823 0.157 0.000 0.991 91 V HN 0.605 nan 8.190 nan 0.000 0.460 92 S N 4.962 120.768 115.700 0.177 0.000 2.513 92 S HA 0.880 5.370 4.470 0.034 0.000 0.299 92 S C -0.771 173.966 174.600 0.229 0.000 1.087 92 S CA -0.662 57.635 58.200 0.162 0.000 1.012 92 S CB 2.023 65.304 63.200 0.134 0.000 1.044 92 S HN 1.116 nan 8.310 nan 0.000 0.485 93 V N -0.337 119.706 119.914 0.215 0.000 2.656 93 V HA 1.018 5.159 4.120 0.034 0.000 0.307 93 V C -0.210 176.068 176.094 0.308 0.000 1.051 93 V CA -0.669 61.808 62.300 0.294 0.000 0.893 93 V CB 0.863 32.837 31.823 0.252 0.000 0.999 93 V HN 1.476 nan 8.190 nan 0.000 0.426 94 A N 3.133 126.181 122.820 0.381 0.000 2.423 94 A HA 0.973 5.313 4.320 0.034 0.000 0.304 94 A C 0.803 178.646 177.584 0.432 0.000 1.104 94 A CA -0.266 51.973 52.037 0.337 0.000 0.757 94 A CB 1.882 21.009 19.000 0.212 0.000 1.313 94 A HN 2.022 nan 8.150 nan 0.000 0.423 95 A N 0.150 123.145 122.820 0.291 0.000 1.975 95 A HA 0.312 4.652 4.320 0.034 0.000 0.215 95 A C 0.754 178.375 177.584 0.062 0.000 1.170 95 A CA 0.878 52.978 52.037 0.105 0.000 0.656 95 A CB -0.137 18.897 19.000 0.057 0.000 0.821 95 A HN 0.714 nan 8.150 nan 0.000 0.449 96 E N -1.110 119.101 120.200 0.020 0.000 2.259 96 E HA 0.309 4.679 4.350 0.034 0.000 0.257 96 E C 0.070 176.353 176.600 -0.529 0.000 0.998 96 E CA -0.613 55.692 56.400 -0.159 0.000 0.866 96 E CB 1.005 30.630 29.700 -0.125 0.000 1.220 96 E HN 0.203 nan 8.360 nan 0.000 0.415 97 K N 0.105 119.989 120.400 -0.859 0.000 2.103 97 K HA -0.119 4.221 4.320 0.034 0.000 0.204 97 K C 1.231 177.542 176.600 -0.481 0.000 1.052 97 K CA 1.400 56.998 56.287 -1.148 0.000 0.945 97 K CB 0.239 32.248 32.500 -0.820 0.000 0.722 97 K HN 0.163 nan 8.250 nan 0.000 0.443 98 Q N -0.563 119.064 119.800 -0.287 0.000 2.217 98 Q HA 0.326 4.687 4.340 0.034 0.000 0.217 98 Q C -0.844 175.102 176.000 -0.091 0.000 0.844 98 Q CA -0.176 55.536 55.803 -0.152 0.000 0.957 98 Q CB 1.528 30.196 28.738 -0.116 0.000 1.127 98 Q HN 0.279 nan 8.270 nan 0.000 0.503 99 A N 0.644 123.412 122.820 -0.088 0.000 2.371 99 A HA 0.484 4.825 4.320 0.034 0.000 0.257 99 A C 0.243 177.835 177.584 0.013 0.000 1.089 99 A CA -0.422 51.601 52.037 -0.024 0.000 0.794 99 A CB 0.330 19.328 19.000 -0.004 0.000 1.029 99 A HN 0.337 nan 8.150 nan 0.000 0.488 100 S N 2.514 118.231 115.700 0.029 0.000 2.576 100 S HA 0.448 4.938 4.470 0.034 0.000 0.276 100 S C -2.324 172.322 174.600 0.077 0.000 1.339 100 S CA -1.000 57.228 58.200 0.046 0.000 1.039 100 S CB -0.038 63.184 63.200 0.038 0.000 0.902 100 S HN 0.644 nan 8.310 nan 0.000 0.516 101 P HA 0.164 nan 4.420 nan 0.000 0.271 101 P C 0.894 178.266 177.300 0.120 0.000 1.216 101 P CA -0.486 62.688 63.100 0.123 0.000 0.771 101 P CB 0.392 32.161 31.700 0.115 0.000 0.864 102 I N 0.595 121.258 120.570 0.155 0.000 3.059 102 I HA 0.266 4.456 4.170 0.034 0.000 0.270 102 I C 0.886 177.066 176.117 0.106 0.000 1.238 102 I CA 0.625 62.011 61.300 0.142 0.000 1.478 102 I CB 0.111 38.229 38.000 0.197 0.000 1.097 102 I HN 0.141 nan 8.210 nan 0.000 0.455 103 I N 0.511 121.142 120.570 0.101 0.000 2.752 103 I HA 0.437 4.628 4.170 0.034 0.000 0.295 103 I C -1.406 174.752 176.117 0.068 0.000 1.219 103 I CA -0.232 61.108 61.300 0.066 0.000 1.030 103 I CB 2.447 40.470 38.000 0.039 0.000 1.259 103 I HN -0.094 nan 8.210 nan 0.000 0.423 104 T N 5.930 120.513 114.554 0.048 0.000 2.937 104 T HA 0.523 4.894 4.350 0.034 0.000 0.297 104 T C -1.120 173.589 174.700 0.015 0.000 0.991 104 T CA -0.427 61.699 62.100 0.043 0.000 0.990 104 T CB 1.812 70.707 68.868 0.044 0.000 0.991 104 T HN 0.234 nan 8.240 nan 0.000 0.440 105 V N 3.295 123.211 119.914 0.002 0.000 2.531 105 V HA 0.557 4.698 4.120 0.034 0.000 0.301 105 V C 0.114 176.150 176.094 -0.098 0.000 1.034 105 V CA -1.048 61.232 62.300 -0.034 0.000 0.865 105 V CB 1.962 33.767 31.823 -0.031 0.000 0.995 105 V HN 0.739 nan 8.190 nan 0.000 0.424 106 R N 2.512 122.933 120.500 -0.132 0.000 2.404 106 R HA 0.683 5.043 4.340 0.034 0.000 0.291 106 R C -0.344 175.732 176.300 -0.373 0.000 1.025 106 R CA 0.009 55.945 56.100 -0.275 0.000 0.991 106 R CB 1.341 31.515 30.300 -0.211 0.000 1.053 106 R HN 0.768 nan 8.270 nan 0.000 0.479 107 S N 2.924 118.172 115.700 -0.754 0.000 2.547 107 S HA 0.433 4.923 4.470 0.034 0.000 0.281 107 S C -1.772 172.338 174.600 -0.816 0.000 1.118 107 S CA -0.608 57.163 58.200 -0.716 0.000 0.947 107 S CB 0.724 63.391 63.200 -0.888 0.000 1.053 107 S HN 0.520 nan 8.310 nan 0.000 0.482 108 Y N 2.399 122.544 120.300 -0.258 0.000 2.331 108 Y HA 0.538 5.120 4.550 0.054 0.000 0.338 108 Y C 0.434 176.336 175.900 0.003 0.000 0.976 108 Y CA -0.630 57.407 58.100 -0.105 0.000 1.137 108 Y CB 1.852 40.272 38.460 -0.066 0.000 1.172 108 Y HN 0.418 nan 8.280 nan 0.000 0.478 109 V N 4.206 124.240 119.914 0.200 0.000 2.802 109 V HA 0.590 4.731 4.120 0.034 0.000 0.350 109 V C 0.471 176.652 176.094 0.144 0.000 1.233 109 V CA -0.346 62.071 62.300 0.194 0.000 1.337 109 V CB -1.064 30.914 31.823 0.258 0.000 1.497 109 V HN 0.888 nan 8.190 nan 0.000 0.616 110 A N 0.000 122.904 122.820 0.140 0.000 2.254 110 A HA 0.000 4.340 4.320 0.034 0.000 0.244 110 A CA 0.000 52.099 52.037 0.103 0.000 0.836 110 A CB 0.000 19.056 19.000 0.094 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486