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_A DATA FIRST_RESID 33 DATA SEQUENCE YLEQKMFAAM VADNQMAMVM LNXKNLKASN GEEELAGQTW YWKVAPVATT DATA SEQUENCE QPLXKAFDVS VAAEKQASPI ITVRSYVA 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 33 Y HA 0.000 nan 4.550 nan 0.000 0.000 33 Y C 0.000 175.916 175.900 0.027 0.000 0.000 33 Y CA 0.000 58.122 58.100 0.036 0.000 0.000 33 Y CB 0.000 38.480 38.460 0.033 0.000 0.000 34 L N 1.026 121.720 121.223 -0.882 0.000 2.622 34 L HA 0.288 4.634 4.340 0.010 0.000 0.233 34 L C 1.492 178.057 176.870 -0.508 0.000 1.156 34 L CA 0.943 55.221 54.840 -0.937 0.000 0.866 34 L CB -1.310 40.367 42.059 -0.637 0.000 0.980 34 L HN 0.381 nan 8.230 nan 0.000 0.448 35 E N 0.445 120.439 120.200 -0.344 0.000 2.038 35 E HA -0.303 4.053 4.350 0.010 0.000 0.195 35 E C 2.082 178.508 176.600 -0.291 0.000 1.000 35 E CA 1.700 57.876 56.400 -0.373 0.000 0.803 35 E CB -0.146 29.565 29.700 0.019 0.000 0.750 35 E HN 0.708 nan 8.360 nan 0.000 0.448 36 Q N 0.810 120.623 119.800 0.022 0.000 2.096 36 Q HA -0.235 4.111 4.340 0.010 0.000 0.204 36 Q C 2.183 178.217 176.000 0.056 0.000 0.982 36 Q CA 1.555 57.526 55.803 0.280 0.000 0.850 36 Q CB -0.002 28.922 28.738 0.310 0.000 0.901 36 Q HN 0.056 nan 8.270 nan 0.000 0.422 37 K N 0.033 120.345 120.400 -0.146 0.000 2.057 37 K HA -0.174 4.152 4.320 0.010 0.000 0.207 37 K C 2.085 178.553 176.600 -0.218 0.000 1.049 37 K CA 1.443 57.633 56.287 -0.162 0.000 0.931 37 K CB -0.129 32.231 32.500 -0.234 0.000 0.714 37 K HN 0.219 nan 8.250 nan 0.000 0.440 38 M N -0.221 119.172 119.600 -0.345 0.000 2.123 38 M HA -0.101 4.385 4.480 0.010 0.000 0.263 38 M C 1.450 177.554 176.300 -0.326 0.000 1.069 38 M CA 1.512 56.586 55.300 -0.377 0.000 1.133 38 M CB -0.004 32.267 32.600 -0.548 0.000 1.356 38 M HN 0.083 nan 8.290 nan 0.000 0.415 39 F N 0.457 120.262 119.950 -0.242 0.000 2.186 39 F HA -0.000 4.533 4.527 0.010 0.000 0.299 39 F C 2.670 177.953 175.800 -0.862 0.000 1.090 39 F CA 1.026 58.769 58.000 -0.429 0.000 1.307 39 F CB -1.585 37.275 39.000 -0.234 0.000 1.019 39 F HN 0.215 nan 8.300 nan 0.000 0.489 40 A N 0.109 122.499 122.820 -0.715 0.000 1.933 40 A HA -0.010 4.316 4.320 0.010 0.000 0.218 40 A C 2.465 179.857 177.584 -0.320 0.000 1.175 40 A CA 1.687 53.328 52.037 -0.658 0.000 0.628 40 A CB -1.220 17.630 19.000 -0.251 0.000 0.814 40 A HN 0.279 nan 8.150 nan 0.000 0.444 41 A N -0.567 122.118 122.820 -0.224 0.000 1.933 41 A HA -0.108 4.218 4.320 0.010 0.000 0.218 41 A C 2.247 179.744 177.584 -0.145 0.000 1.175 41 A CA 1.759 53.709 52.037 -0.145 0.000 0.628 41 A CB -0.524 18.403 19.000 -0.121 0.000 0.814 41 A HN 0.533 nan 8.150 nan 0.000 0.444 42 M N -0.773 118.728 119.600 -0.165 0.000 2.117 42 M HA -0.131 4.355 4.480 0.010 0.000 0.262 42 M C 2.096 178.301 176.300 -0.158 0.000 1.065 42 M CA 1.391 56.614 55.300 -0.128 0.000 1.114 42 M CB -0.415 32.142 32.600 -0.072 0.000 1.361 42 M HN 0.261 nan 8.290 nan 0.000 0.408 43 V N 0.339 120.109 119.914 -0.240 0.000 2.343 43 V HA -0.240 3.886 4.120 0.010 0.000 0.247 43 V C 2.625 178.618 176.094 -0.168 0.000 1.051 43 V CA 1.936 64.110 62.300 -0.210 0.000 1.036 43 V CB -1.261 30.415 31.823 -0.246 0.000 0.654 43 V HN 0.515 nan 8.190 nan 0.000 0.451 44 A N 0.063 122.804 122.820 -0.132 0.000 1.908 44 A HA -0.262 4.064 4.320 0.010 0.000 0.218 44 A C 1.973 179.500 177.584 -0.095 0.000 1.181 44 A CA 2.132 54.117 52.037 -0.086 0.000 0.627 44 A CB -0.626 18.345 19.000 -0.048 0.000 0.818 44 A HN 0.539 nan 8.150 nan 0.000 0.445 45 D N 0.051 120.394 120.400 -0.095 0.000 2.117 45 D HA -0.116 4.530 4.640 0.010 0.000 0.198 45 D C 1.665 177.907 176.300 -0.096 0.000 0.982 45 D CA 1.257 55.211 54.000 -0.077 0.000 0.828 45 D CB -0.428 40.331 40.800 -0.068 0.000 0.967 45 D HN 0.371 nan 8.370 nan 0.000 0.464 46 N N 0.524 119.147 118.700 -0.129 0.000 2.120 46 N HA -0.118 4.628 4.740 0.010 0.000 0.188 46 N C 1.751 177.132 175.510 -0.216 0.000 1.024 46 N CA 0.854 53.814 53.050 -0.150 0.000 0.852 46 N CB -0.188 38.208 38.487 -0.151 0.000 1.003 46 N HN 0.215 nan 8.380 nan 0.000 0.424 47 Q N 0.088 119.701 119.800 -0.311 0.000 2.123 47 Q HA 0.084 4.430 4.340 0.010 0.000 0.199 47 Q C 2.092 177.929 176.000 -0.271 0.000 0.966 47 Q CA 0.652 56.177 55.803 -0.464 0.000 0.845 47 Q CB -0.255 28.033 28.738 -0.751 0.000 0.907 47 Q HN 0.496 nan 8.270 nan 0.000 0.439 48 M N 0.060 119.589 119.600 -0.118 0.000 2.108 48 M HA -0.166 4.320 4.480 0.010 0.000 0.261 48 M C 2.179 178.481 176.300 0.002 0.000 1.066 48 M CA 1.658 56.983 55.300 0.042 0.000 1.107 48 M CB -0.347 32.302 32.600 0.081 0.000 1.356 48 M HN 0.174 nan 8.290 nan 0.000 0.406 49 A N -0.313 122.475 122.820 -0.055 0.000 1.930 49 A HA -0.181 4.145 4.320 0.010 0.000 0.217 49 A C 2.041 179.573 177.584 -0.086 0.000 1.175 49 A CA 1.527 53.532 52.037 -0.052 0.000 0.627 49 A CB -0.503 18.462 19.000 -0.058 0.000 0.815 49 A HN 0.464 nan 8.150 nan 0.000 0.443 50 M N -0.592 118.922 119.600 -0.143 0.000 2.175 50 M HA -0.023 4.463 4.480 0.010 0.000 0.264 50 M C 1.939 178.139 176.300 -0.168 0.000 1.063 50 M CA 1.570 56.777 55.300 -0.157 0.000 1.119 50 M CB -0.401 32.070 32.600 -0.215 0.000 1.377 50 M HN 0.176 nan 8.290 nan 0.000 0.415 51 V N 0.174 119.948 119.914 -0.234 0.000 2.667 51 V HA -0.176 3.950 4.120 0.010 0.000 0.252 51 V C 1.994 177.949 176.094 -0.231 0.000 1.065 51 V CA 1.288 63.398 62.300 -0.317 0.000 1.083 51 V CB -0.313 31.126 31.823 -0.640 0.000 0.692 51 V HN 0.484 nan 8.190 nan 0.000 0.468 52 M N -0.825 118.704 119.600 -0.118 0.000 2.476 52 M HA 0.006 4.492 4.480 0.010 0.000 0.262 52 M C 1.963 178.243 176.300 -0.033 0.000 1.079 52 M CA 1.388 56.672 55.300 -0.026 0.000 1.104 52 M CB -0.747 31.873 32.600 0.033 0.000 1.409 52 M HN 0.340 nan 8.290 nan 0.000 0.467 53 L N -0.537 120.653 121.223 -0.055 0.000 2.275 53 L HA -0.121 4.225 4.340 0.010 0.000 0.215 53 L C 1.376 178.223 176.870 -0.038 0.000 1.119 53 L CA 0.548 55.362 54.840 -0.042 0.000 0.790 53 L CB -0.421 41.610 42.059 -0.047 0.000 0.919 53 L HN 0.322 nan 8.230 nan 0.000 0.443 57 N N 1.503 120.197 118.700 -0.010 0.000 2.135 57 N HA -0.056 4.690 4.740 0.010 0.000 0.186 57 N C 0.341 175.845 175.510 -0.011 0.000 1.027 57 N CA 1.365 54.411 53.050 -0.007 0.000 0.849 57 N CB -0.180 38.303 38.487 -0.007 0.000 1.002 57 N HN 0.258 nan 8.380 nan 0.000 0.425 58 L N 1.282 122.484 121.223 -0.035 0.000 3.826 58 L HA -0.239 4.106 4.340 0.010 0.000 0.566 58 L C 0.107 176.961 176.870 -0.026 0.000 1.217 58 L CA 0.545 55.349 54.840 -0.059 0.000 0.823 58 L CB -1.248 40.785 42.059 -0.044 0.000 1.381 58 L HN 0.311 nan 8.230 nan 0.000 0.825 59 K N 1.533 121.921 120.400 -0.019 0.000 2.090 59 K HA 0.825 5.151 4.320 0.010 0.000 0.249 59 K C 0.302 176.911 176.600 0.015 0.000 0.995 59 K CA -0.312 55.978 56.287 0.004 0.000 0.914 59 K CB 1.036 33.542 32.500 0.009 0.000 1.057 59 K HN 0.483 nan 8.250 nan 0.000 0.462 60 A N 1.965 124.803 122.820 0.031 0.000 2.545 60 A HA 0.196 4.522 4.320 0.010 0.000 0.297 60 A C 0.059 177.678 177.584 0.057 0.000 1.340 60 A CA -0.386 51.681 52.037 0.049 0.000 1.016 60 A CB -0.958 18.070 19.000 0.047 0.000 1.122 60 A HN 0.744 nan 8.150 nan 0.000 0.537 61 S N 2.283 118.040 115.700 0.094 0.000 2.718 61 S HA 0.810 5.286 4.470 0.010 0.000 0.300 61 S C -0.406 174.272 174.600 0.130 0.000 1.117 61 S CA -0.445 57.825 58.200 0.117 0.000 1.002 61 S CB 1.311 64.621 63.200 0.182 0.000 1.092 61 S HN 1.008 nan 8.310 nan 0.000 0.542 62 N N -1.562 117.104 118.700 -0.057 0.000 2.591 62 N HA 0.810 5.556 4.740 0.010 0.000 0.263 62 N C -0.448 174.482 175.510 -0.968 0.000 1.308 62 N CA -0.554 52.247 53.050 -0.415 0.000 0.837 62 N CB 1.184 39.539 38.487 -0.220 0.000 1.548 62 N HN 1.034 nan 8.380 nan 0.000 0.493 63 G N -0.457 107.310 108.800 -1.722 0.000 2.428 63 G HA2 0.502 4.468 3.960 0.010 0.000 0.305 63 G HA3 0.502 4.468 3.960 0.010 0.000 0.305 63 G C -1.975 172.178 174.900 -1.245 0.000 1.260 63 G CA -0.738 43.524 45.100 -1.396 0.000 0.853 63 G HN 0.655 nan 8.290 nan 0.000 0.480 64 E N -0.434 119.446 120.200 -0.533 0.000 2.317 64 E HA 0.547 4.903 4.350 0.010 0.000 0.270 64 E C -1.390 175.334 176.600 0.205 0.000 0.885 64 E CA -0.644 55.635 56.400 -0.203 0.000 0.760 64 E CB 3.125 32.697 29.700 -0.214 0.000 1.227 64 E HN 0.433 nan 8.360 nan 0.000 0.434 65 E N 1.827 122.172 120.200 0.241 0.000 2.278 65 E HA 0.174 4.530 4.350 0.010 0.000 0.272 65 E C -1.519 175.197 176.600 0.193 0.000 0.890 65 E CA -0.604 55.950 56.400 0.258 0.000 0.770 65 E CB 1.645 31.528 29.700 0.306 0.000 1.212 65 E HN 0.284 nan 8.360 nan 0.000 0.415 66 E N 3.975 124.242 120.200 0.113 0.000 2.152 66 E HA 0.423 4.779 4.350 0.010 0.000 0.285 66 E C -1.513 175.156 176.600 0.116 0.000 1.043 66 E CA -0.171 56.281 56.400 0.085 0.000 0.839 66 E CB 0.740 30.453 29.700 0.021 0.000 1.069 66 E HN 0.461 nan 8.360 nan 0.000 0.399 67 L N 3.100 124.442 121.223 0.198 0.000 2.513 67 L HA 0.571 4.917 4.340 0.010 0.000 0.261 67 L C -0.625 176.262 176.870 0.028 0.000 0.945 67 L CA -0.148 54.751 54.840 0.097 0.000 0.848 67 L CB 1.543 43.625 42.059 0.039 0.000 1.334 67 L HN 0.672 nan 8.230 nan 0.000 0.407 68 A N 3.164 125.857 122.820 -0.211 0.000 2.783 68 A HA 0.016 4.342 4.320 0.010 0.000 0.292 68 A C 1.247 178.699 177.584 -0.220 0.000 1.495 68 A CA 1.428 53.200 52.037 -0.441 0.000 0.787 68 A CB -2.375 15.797 19.000 -1.381 0.000 1.017 68 A HN 2.529 nan 8.150 nan 0.000 0.516 69 G N -2.275 106.460 108.800 -0.108 0.000 2.249 69 G HA2 -0.122 3.844 3.960 0.010 0.000 0.273 69 G HA3 -0.122 3.844 3.960 0.010 0.000 0.273 69 G C -0.177 174.671 174.900 -0.086 0.000 1.036 69 G CA 1.159 46.214 45.100 -0.075 0.000 0.824 69 G HN 1.680 nan 8.290 nan 0.000 0.504 70 Q N -1.048 118.695 119.800 -0.095 0.000 2.435 70 Q HA 0.529 4.875 4.340 0.010 0.000 0.282 70 Q C -0.718 175.079 176.000 -0.339 0.000 1.020 70 Q CA -0.778 54.882 55.803 -0.239 0.000 0.820 70 Q CB 1.756 30.278 28.738 -0.360 0.000 1.436 70 Q HN 0.179 nan 8.270 nan 0.000 0.395 71 T N 0.966 115.252 114.554 -0.447 0.000 2.817 71 T HA 0.428 4.784 4.350 0.010 0.000 0.293 71 T C -1.123 173.115 174.700 -0.770 0.000 0.964 71 T CA -0.224 61.589 62.100 -0.478 0.000 1.085 71 T CB 0.285 68.895 68.868 -0.431 0.000 0.921 71 T HN 0.284 nan 8.240 nan 0.000 0.502 72 W N 2.278 123.376 121.300 -0.336 0.000 2.600 72 W HA 0.497 5.163 4.660 0.010 0.000 0.325 72 W C -1.138 175.214 176.519 -0.278 0.000 1.034 72 W CA -1.071 56.166 57.345 -0.179 0.000 1.226 72 W CB 0.952 30.428 29.460 0.027 0.000 1.379 72 W HN 0.599 nan 8.180 nan 0.000 0.466 73 Y N 4.287 124.744 120.300 0.262 0.000 2.385 73 Y HA 0.325 4.880 4.550 0.009 0.000 0.341 73 Y C 0.269 176.267 175.900 0.163 0.000 0.965 73 Y CA -1.395 56.752 58.100 0.078 0.000 1.180 73 Y CB 0.473 38.933 38.460 0.001 0.000 1.139 73 Y HN 0.370 nan 8.280 nan 0.000 0.502 74 W N 2.068 123.489 121.300 0.202 0.000 2.647 74 W HA 0.816 5.481 4.660 0.008 0.000 0.353 74 W C -1.593 174.993 176.519 0.112 0.000 1.080 74 W CA -1.368 56.063 57.345 0.143 0.000 1.208 74 W CB 1.342 30.859 29.460 0.095 0.000 1.396 74 W HN 0.357 nan 8.180 nan 0.000 0.573 75 K N 2.086 122.763 120.400 0.463 0.000 2.482 75 K HA 0.405 4.731 4.320 0.010 0.000 0.251 75 K C -0.817 176.010 176.600 0.378 0.000 0.936 75 K CA -0.879 55.613 56.287 0.341 0.000 0.791 75 K CB 2.995 35.596 32.500 0.168 0.000 1.213 75 K HN 0.412 nan 8.250 nan 0.000 0.428 76 V N -0.190 119.947 119.914 0.370 0.000 2.394 76 V HA 0.895 5.021 4.120 0.010 0.000 0.282 76 V C -0.714 175.478 176.094 0.163 0.000 1.031 76 V CA -0.377 62.059 62.300 0.227 0.000 0.881 76 V CB 1.179 33.065 31.823 0.105 0.000 0.982 76 V HN 0.808 nan 8.190 nan 0.000 0.451 77 A N 6.291 129.207 122.820 0.161 0.000 2.375 77 A HA 0.872 5.198 4.320 0.010 0.000 0.291 77 A C -2.848 174.817 177.584 0.136 0.000 1.160 77 A CA -1.830 50.280 52.037 0.120 0.000 0.747 77 A CB 1.343 20.402 19.000 0.098 0.000 1.170 77 A HN 0.758 nan 8.150 nan 0.000 0.458 78 P HA 0.189 nan 4.420 nan 0.000 0.265 78 P C -0.539 176.812 177.300 0.084 0.000 1.187 78 P CA 0.239 63.411 63.100 0.120 0.000 0.766 78 P CB 0.751 32.498 31.700 0.079 0.000 0.820 79 V N 3.045 123.001 119.914 0.071 0.000 2.407 79 V HA 0.505 4.631 4.120 0.010 0.000 0.291 79 V C 0.402 176.524 176.094 0.046 0.000 1.018 79 V CA -0.985 61.336 62.300 0.036 0.000 0.842 79 V CB 1.245 33.060 31.823 -0.014 0.000 0.996 79 V HN 0.655 nan 8.190 nan 0.000 0.426 80 A N 4.126 126.974 122.820 0.047 0.000 2.462 80 A HA 0.597 4.923 4.320 0.010 0.000 0.243 80 A C 0.731 178.350 177.584 0.059 0.000 1.076 80 A CA 0.397 52.465 52.037 0.051 0.000 0.773 80 A CB 0.243 19.268 19.000 0.041 0.000 1.010 80 A HN 1.003 nan 8.150 nan 0.000 0.493 81 T N -1.555 113.040 114.554 0.068 0.000 2.937 81 T HA 0.455 4.811 4.350 0.010 0.000 0.283 81 T C 0.683 175.415 174.700 0.053 0.000 1.012 81 T CA 0.230 62.378 62.100 0.079 0.000 0.997 81 T CB 1.410 70.341 68.868 0.104 0.000 1.136 81 T HN 0.505 nan 8.240 nan 0.000 0.551 82 T N 0.955 115.536 114.554 0.046 0.000 3.272 82 T HA 0.219 4.575 4.350 0.010 0.000 0.250 82 T C 0.027 174.740 174.700 0.022 0.000 1.082 82 T CA -0.260 61.857 62.100 0.029 0.000 0.968 82 T CB -1.012 67.868 68.868 0.021 0.000 1.015 82 T HN 0.734 nan 8.240 nan 0.000 0.563 83 Q N 0.131 119.948 119.800 0.028 0.000 2.578 83 Q HA 0.531 4.877 4.340 0.010 0.000 0.284 83 Q C -3.214 172.803 176.000 0.028 0.000 0.960 83 Q CA -1.874 53.942 55.803 0.021 0.000 0.809 83 Q CB 0.982 29.726 28.738 0.011 0.000 1.462 83 Q HN -0.019 nan 8.270 nan 0.000 0.392 84 P HA 0.498 nan 4.420 nan 0.000 0.293 84 P C -0.479 176.838 177.300 0.029 0.000 1.304 84 P CA -0.265 62.851 63.100 0.027 0.000 0.767 84 P CB 0.495 32.207 31.700 0.020 0.000 1.247 88 A N 2.680 125.559 122.820 0.099 0.000 2.612 88 A HA 0.912 5.238 4.320 0.010 0.000 0.293 88 A C -1.853 175.747 177.584 0.027 0.000 1.075 88 A CA -0.887 51.096 52.037 -0.091 0.000 0.680 88 A CB 1.182 20.065 19.000 -0.196 0.000 1.279 88 A HN 0.619 nan 8.150 nan 0.000 0.411 89 F N -0.752 119.086 119.950 -0.187 0.000 2.678 89 F HA 0.743 5.280 4.527 0.016 0.000 0.308 89 F C -1.548 174.176 175.800 -0.127 0.000 1.118 89 F CA -0.956 56.976 58.000 -0.113 0.000 0.959 89 F CB 1.330 40.291 39.000 -0.065 0.000 1.305 89 F HN 0.333 nan 8.300 nan 0.000 0.443 90 D N 2.241 122.715 120.400 0.122 0.000 2.303 90 D HA 0.447 5.093 4.640 0.010 0.000 0.236 90 D C -0.905 175.505 176.300 0.183 0.000 1.068 90 D CA -0.184 53.850 54.000 0.057 0.000 0.830 90 D CB 2.658 43.478 40.800 0.033 0.000 1.109 90 D HN 0.443 nan 8.370 nan 0.000 0.496 91 V N 2.737 122.748 119.914 0.161 0.000 2.364 91 V HA 0.311 4.437 4.120 0.010 0.000 0.272 91 V C 0.315 176.485 176.094 0.126 0.000 1.036 91 V CA -0.367 62.034 62.300 0.169 0.000 0.880 91 V CB 1.156 33.062 31.823 0.139 0.000 0.991 91 V HN 0.603 nan 8.190 nan 0.000 0.460 92 S N 4.714 120.515 115.700 0.168 0.000 2.513 92 S HA 0.878 5.354 4.470 0.010 0.000 0.299 92 S C -0.717 174.017 174.600 0.223 0.000 1.087 92 S CA -0.740 57.554 58.200 0.157 0.000 1.012 92 S CB 1.979 65.261 63.200 0.136 0.000 1.044 92 S HN 1.047 nan 8.310 nan 0.000 0.485 93 V N -0.733 119.307 119.914 0.210 0.000 2.735 93 V HA 1.019 5.145 4.120 0.010 0.000 0.310 93 V C -0.255 176.028 176.094 0.314 0.000 1.061 93 V CA -0.774 61.701 62.300 0.292 0.000 0.913 93 V CB 0.906 32.875 31.823 0.244 0.000 1.005 93 V HN 1.466 nan 8.190 nan 0.000 0.428 94 A N 3.171 126.228 122.820 0.395 0.000 2.413 94 A HA 0.959 5.285 4.320 0.010 0.000 0.307 94 A C 0.808 178.671 177.584 0.466 0.000 1.087 94 A CA -0.286 51.965 52.037 0.358 0.000 0.750 94 A CB 1.895 21.032 19.000 0.228 0.000 1.296 94 A HN 2.066 nan 8.150 nan 0.000 0.423 95 A N 0.232 123.241 122.820 0.315 0.000 2.072 95 A HA 0.324 4.650 4.320 0.010 0.000 0.216 95 A C 0.696 178.354 177.584 0.125 0.000 1.156 95 A CA 0.909 53.008 52.037 0.102 0.000 0.701 95 A CB -0.080 18.942 19.000 0.037 0.000 0.816 95 A HN 0.707 nan 8.150 nan 0.000 0.458 96 E N -1.139 119.107 120.200 0.077 0.000 2.339 96 E HA 0.347 4.703 4.350 0.010 0.000 0.262 96 E C -0.064 176.173 176.600 -0.605 0.000 0.934 96 E CA -0.696 55.611 56.400 -0.156 0.000 0.802 96 E CB 0.884 30.515 29.700 -0.115 0.000 1.275 96 E HN 0.153 nan 8.360 nan 0.000 0.427 97 K N 0.450 120.315 120.400 -0.891 0.000 1.978 97 K HA -0.181 4.145 4.320 0.010 0.000 0.214 97 K C 1.352 177.668 176.600 -0.473 0.000 1.049 97 K CA 1.690 57.354 56.287 -1.038 0.000 0.939 97 K CB 0.001 32.135 32.500 -0.610 0.000 0.721 97 K HN 0.263 nan 8.250 nan 0.000 0.441 98 Q N -0.353 119.283 119.800 -0.274 0.000 2.220 98 Q HA 0.269 4.615 4.340 0.010 0.000 0.205 98 Q C -0.404 175.540 176.000 -0.094 0.000 0.865 98 Q CA -0.272 55.442 55.803 -0.148 0.000 0.960 98 Q CB 1.338 30.010 28.738 -0.109 0.000 1.097 98 Q HN 0.229 nan 8.270 nan 0.000 0.493 99 A N 0.392 123.154 122.820 -0.097 0.000 2.257 99 A HA 0.549 4.875 4.320 0.010 0.000 0.289 99 A C 0.113 177.701 177.584 0.007 0.000 1.095 99 A CA -0.542 51.473 52.037 -0.037 0.000 0.836 99 A CB 0.772 19.755 19.000 -0.029 0.000 1.111 99 A HN 0.169 nan 8.150 nan 0.000 0.497 100 S N 1.018 116.734 115.700 0.026 0.000 2.564 100 S HA 0.419 4.895 4.470 0.010 0.000 0.278 100 S C -2.141 172.507 174.600 0.080 0.000 1.333 100 S CA -1.131 57.097 58.200 0.047 0.000 1.048 100 S CB 0.051 63.275 63.200 0.041 0.000 0.900 100 S HN 0.550 nan 8.310 nan 0.000 0.505 101 P HA 0.173 nan 4.420 nan 0.000 0.275 101 P C 0.885 178.262 177.300 0.127 0.000 1.227 101 P CA -0.348 62.829 63.100 0.129 0.000 0.781 101 P CB 0.416 32.188 31.700 0.120 0.000 0.906 102 I N 0.421 121.089 120.570 0.163 0.000 3.226 102 I HA 0.301 4.477 4.170 0.010 0.000 0.277 102 I C 0.754 176.939 176.117 0.114 0.000 1.243 102 I CA 0.523 61.915 61.300 0.152 0.000 1.459 102 I CB 0.182 38.306 38.000 0.207 0.000 1.093 102 I HN 0.134 nan 8.210 nan 0.000 0.453 103 I N 0.656 121.289 120.570 0.103 0.000 2.722 103 I HA 0.457 4.633 4.170 0.010 0.000 0.295 103 I C -1.425 174.732 176.117 0.067 0.000 1.161 103 I CA -0.222 61.117 61.300 0.065 0.000 1.032 103 I CB 2.434 40.453 38.000 0.031 0.000 1.244 103 I HN -0.088 nan 8.210 nan 0.000 0.421 104 T N 5.972 120.554 114.554 0.046 0.000 2.937 104 T HA 0.527 4.883 4.350 0.010 0.000 0.297 104 T C -1.129 173.578 174.700 0.012 0.000 0.991 104 T CA -0.440 61.684 62.100 0.041 0.000 0.990 104 T CB 1.758 70.652 68.868 0.043 0.000 0.991 104 T HN 0.247 nan 8.240 nan 0.000 0.440 105 V N 3.251 123.164 119.914 -0.003 0.000 2.531 105 V HA 0.559 4.685 4.120 0.010 0.000 0.301 105 V C 0.108 176.137 176.094 -0.108 0.000 1.034 105 V CA -1.042 61.232 62.300 -0.043 0.000 0.865 105 V CB 1.977 33.776 31.823 -0.040 0.000 0.995 105 V HN 0.733 nan 8.190 nan 0.000 0.424 106 R N 2.432 122.834 120.500 -0.163 0.000 2.404 106 R HA 0.700 5.046 4.340 0.010 0.000 0.291 106 R C -0.555 175.446 176.300 -0.498 0.000 1.025 106 R CA -0.016 55.878 56.100 -0.343 0.000 0.991 106 R CB 1.255 31.372 30.300 -0.305 0.000 1.053 106 R HN 0.784 nan 8.270 nan 0.000 0.479 107 S N 2.277 117.438 115.700 -0.899 0.000 2.547 107 S HA 0.418 4.894 4.470 0.010 0.000 0.281 107 S C -1.730 172.237 174.600 -1.055 0.000 1.118 107 S CA -0.563 57.100 58.200 -0.895 0.000 0.947 107 S CB 1.042 63.654 63.200 -0.980 0.000 1.053 107 S HN 0.449 nan 8.310 nan 0.000 0.482 108 Y N 0.883 120.998 120.300 -0.308 0.000 2.377 108 Y HA 0.765 5.314 4.550 -0.001 0.000 0.339 108 Y C 0.236 176.110 175.900 -0.045 0.000 1.011 108 Y CA -0.705 57.302 58.100 -0.155 0.000 1.093 108 Y CB 1.472 39.875 38.460 -0.094 0.000 1.201 108 Y HN 0.450 nan 8.280 nan 0.000 0.455 109 V N 1.795 121.812 119.914 0.170 0.000 3.167 109 V HA 0.904 5.030 4.120 0.010 0.000 0.310 109 V C -0.462 175.708 176.094 0.127 0.000 1.207 109 V CA -0.383 62.014 62.300 0.160 0.000 1.059 109 V CB 1.670 33.630 31.823 0.227 0.000 1.079 109 V HN 1.298 nan 8.190 nan 0.000 0.446 110 A N 0.000 122.877 122.820 0.094 0.000 2.254 110 A HA 0.000 4.326 4.320 0.010 0.000 0.244 110 A CA 0.000 52.078 52.037 0.069 0.000 0.836 110 A CB 0.000 19.043 19.000 0.072 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486