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_G DATA FIRST_RESID 28 DATA SEQUENCE INTVGYLEQK MFAAMVADNQ MAMVMLNPKN XKASNGEEEL AGQTWYWKVA DATA SEQUENCE PVAXXXXXLK AFDVSVAAEK QXSPIITVRS Y 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 0.000 176.131 176.117 0.024 0.000 1.063 28 I CA 0.000 61.315 61.300 0.024 0.000 1.566 28 I CB 0.000 38.015 38.000 0.025 0.000 1.214 29 N N 0.666 119.386 118.700 0.032 0.000 2.690 29 N HA 0.180 4.925 4.740 0.008 0.000 0.187 29 N C 1.312 176.847 175.510 0.041 0.000 1.295 29 N CA 1.131 54.200 53.050 0.032 0.000 1.100 29 N CB -0.912 37.597 38.487 0.036 0.000 1.336 29 N HN 0.295 nan 8.380 nan 0.000 0.458 30 T N -3.116 111.482 114.554 0.073 0.000 3.033 30 T HA 0.187 4.542 4.350 0.008 0.000 0.248 30 T C 0.618 175.402 174.700 0.140 0.000 1.040 30 T CA 0.794 62.969 62.100 0.124 0.000 1.133 30 T CB -0.634 68.385 68.868 0.253 0.000 0.895 30 T HN 0.339 nan 8.240 nan 0.000 0.465 31 V N 1.460 121.439 119.914 0.109 0.000 5.306 31 V HA -0.024 4.102 4.120 0.008 0.000 0.296 31 V C 1.019 177.168 176.094 0.091 0.000 0.463 31 V CA 0.750 63.101 62.300 0.084 0.000 0.715 31 V CB -2.869 28.995 31.823 0.069 0.000 0.548 31 V HN 1.552 nan 8.190 nan 0.000 1.307 32 G N -0.162 108.696 108.800 0.097 0.000 2.546 32 G HA2 -0.265 3.700 3.960 0.008 0.000 0.285 32 G HA3 -0.265 3.700 3.960 0.008 0.000 0.285 32 G C 0.006 174.945 174.900 0.065 0.000 1.105 32 G CA 0.287 45.408 45.100 0.036 0.000 1.189 32 G HN 2.075 nan 8.290 nan 0.000 0.534 33 Y N -1.124 119.197 120.300 0.035 0.000 2.439 33 Y HA 0.301 4.857 4.550 0.010 0.000 0.292 33 Y C 2.210 178.133 175.900 0.038 0.000 1.130 33 Y CA 0.995 59.122 58.100 0.045 0.000 1.254 33 Y CB -0.205 38.276 38.460 0.035 0.000 1.000 33 Y HN 0.336 nan 8.280 nan 0.000 0.554 34 L N 0.553 121.404 121.223 -0.621 0.000 2.275 34 L HA -0.120 4.225 4.340 0.008 0.000 0.215 34 L C 2.281 178.983 176.870 -0.280 0.000 1.119 34 L CA 1.218 55.730 54.840 -0.547 0.000 0.790 34 L CB -0.506 41.212 42.059 -0.568 0.000 0.919 34 L HN 0.335 nan 8.230 nan 0.000 0.443 35 E N -0.007 120.103 120.200 -0.151 0.000 2.023 35 E HA -0.279 4.076 4.350 0.008 0.000 0.196 35 E C 2.236 178.840 176.600 0.006 0.000 1.003 35 E CA 1.343 57.671 56.400 -0.120 0.000 0.809 35 E CB -0.092 29.739 29.700 0.218 0.000 0.755 35 E HN 0.517 nan 8.360 nan 0.000 0.449 36 Q N 0.472 120.418 119.800 0.243 0.000 2.096 36 Q HA -0.223 4.122 4.340 0.008 0.000 0.204 36 Q C 2.219 178.327 176.000 0.181 0.000 0.982 36 Q CA 1.304 57.358 55.803 0.417 0.000 0.850 36 Q CB -0.141 28.833 28.738 0.394 0.000 0.901 36 Q HN 0.119 nan 8.270 nan 0.000 0.422 37 K N 0.514 120.945 120.400 0.052 0.000 2.057 37 K HA -0.154 4.171 4.320 0.008 0.000 0.207 37 K C 2.089 178.611 176.600 -0.130 0.000 1.049 37 K CA 1.211 57.490 56.287 -0.013 0.000 0.931 37 K CB -0.067 32.425 32.500 -0.013 0.000 0.714 37 K HN 0.149 nan 8.250 nan 0.000 0.440 38 M N -0.261 119.184 119.600 -0.258 0.000 2.123 38 M HA -0.100 4.385 4.480 0.008 0.000 0.263 38 M C 1.458 177.545 176.300 -0.356 0.000 1.069 38 M CA 1.511 56.597 55.300 -0.358 0.000 1.133 38 M CB -0.009 32.267 32.600 -0.540 0.000 1.356 38 M HN 0.065 nan 8.290 nan 0.000 0.415 39 F N 0.511 120.322 119.950 -0.232 0.000 2.186 39 F HA -0.008 4.523 4.527 0.007 0.000 0.299 39 F C 2.664 177.962 175.800 -0.836 0.000 1.090 39 F CA 1.129 58.863 58.000 -0.444 0.000 1.307 39 F CB -1.462 37.347 39.000 -0.318 0.000 1.019 39 F HN 0.223 nan 8.300 nan 0.000 0.489 40 A N 0.095 122.521 122.820 -0.657 0.000 1.902 40 A HA -0.031 4.294 4.320 0.008 0.000 0.217 40 A C 2.452 179.867 177.584 -0.281 0.000 1.181 40 A CA 1.721 53.416 52.037 -0.570 0.000 0.623 40 A CB -1.240 17.650 19.000 -0.183 0.000 0.818 40 A HN 0.286 nan 8.150 nan 0.000 0.443 41 A N -0.631 122.069 122.820 -0.202 0.000 1.933 41 A HA -0.093 4.232 4.320 0.008 0.000 0.218 41 A C 2.244 179.742 177.584 -0.143 0.000 1.175 41 A CA 1.726 53.682 52.037 -0.136 0.000 0.628 41 A CB -0.517 18.415 19.000 -0.115 0.000 0.814 41 A HN 0.533 nan 8.150 nan 0.000 0.444 42 M N -0.766 118.733 119.600 -0.168 0.000 2.117 42 M HA -0.135 4.350 4.480 0.008 0.000 0.262 42 M C 2.108 178.315 176.300 -0.156 0.000 1.065 42 M CA 1.420 56.640 55.300 -0.133 0.000 1.114 42 M CB -0.434 32.115 32.600 -0.086 0.000 1.361 42 M HN 0.262 nan 8.290 nan 0.000 0.408 43 V N 0.385 120.161 119.914 -0.230 0.000 2.343 43 V HA -0.256 3.869 4.120 0.008 0.000 0.247 43 V C 2.629 178.622 176.094 -0.168 0.000 1.051 43 V CA 1.992 64.167 62.300 -0.208 0.000 1.036 43 V CB -1.284 30.393 31.823 -0.242 0.000 0.654 43 V HN 0.522 nan 8.190 nan 0.000 0.451 44 A N 0.024 122.768 122.820 -0.127 0.000 1.908 44 A HA -0.268 4.057 4.320 0.008 0.000 0.218 44 A C 1.968 179.496 177.584 -0.094 0.000 1.181 44 A CA 2.170 54.158 52.037 -0.082 0.000 0.627 44 A CB -0.658 18.314 19.000 -0.048 0.000 0.818 44 A HN 0.540 nan 8.150 nan 0.000 0.445 45 D N 0.084 120.427 120.400 -0.096 0.000 2.117 45 D HA -0.118 4.527 4.640 0.008 0.000 0.197 45 D C 1.712 177.956 176.300 -0.095 0.000 0.987 45 D CA 1.182 55.135 54.000 -0.079 0.000 0.829 45 D CB -0.373 40.383 40.800 -0.072 0.000 0.961 45 D HN 0.361 nan 8.370 nan 0.000 0.460 46 N N 0.466 119.089 118.700 -0.128 0.000 2.120 46 N HA -0.117 4.628 4.740 0.008 0.000 0.188 46 N C 1.753 177.139 175.510 -0.208 0.000 1.024 46 N CA 0.826 53.787 53.050 -0.148 0.000 0.852 46 N CB -0.151 38.243 38.487 -0.156 0.000 1.003 46 N HN 0.252 nan 8.380 nan 0.000 0.424 47 Q N 0.228 119.849 119.800 -0.298 0.000 2.123 47 Q HA 0.096 4.441 4.340 0.008 0.000 0.199 47 Q C 2.126 178.000 176.000 -0.210 0.000 0.966 47 Q CA 0.552 56.096 55.803 -0.432 0.000 0.845 47 Q CB -0.241 28.064 28.738 -0.722 0.000 0.907 47 Q HN 0.475 nan 8.270 nan 0.000 0.439 48 M N 0.081 119.637 119.600 -0.074 0.000 2.108 48 M HA -0.181 4.304 4.480 0.008 0.000 0.261 48 M C 2.169 178.496 176.300 0.045 0.000 1.066 48 M CA 1.689 57.040 55.300 0.085 0.000 1.107 48 M CB -0.331 32.307 32.600 0.063 0.000 1.356 48 M HN 0.183 nan 8.290 nan 0.000 0.406 49 A N -0.348 122.454 122.820 -0.030 0.000 1.930 49 A HA -0.159 4.166 4.320 0.008 0.000 0.217 49 A C 2.054 179.600 177.584 -0.063 0.000 1.175 49 A CA 1.486 53.502 52.037 -0.035 0.000 0.627 49 A CB -0.516 18.455 19.000 -0.049 0.000 0.815 49 A HN 0.461 nan 8.150 nan 0.000 0.443 50 M N -0.762 118.771 119.600 -0.112 0.000 2.254 50 M HA -0.080 4.406 4.480 0.008 0.000 0.265 50 M C 1.857 178.080 176.300 -0.128 0.000 1.066 50 M CA 0.971 56.197 55.300 -0.124 0.000 1.123 50 M CB -0.035 32.464 32.600 -0.168 0.000 1.388 50 M HN 0.239 nan 8.290 nan 0.000 0.425 51 V N -0.113 119.702 119.914 -0.165 0.000 2.667 51 V HA -0.221 3.904 4.120 0.008 0.000 0.252 51 V C 2.268 178.229 176.094 -0.222 0.000 1.065 51 V CA 1.112 63.261 62.300 -0.251 0.000 1.083 51 V CB -0.560 30.972 31.823 -0.484 0.000 0.692 51 V HN 0.495 nan 8.190 nan 0.000 0.468 52 M N -0.888 118.645 119.600 -0.112 0.000 2.476 52 M HA -0.031 4.454 4.480 0.008 0.000 0.262 52 M C 1.992 178.266 176.300 -0.044 0.000 1.079 52 M CA 1.247 56.521 55.300 -0.044 0.000 1.104 52 M CB -0.732 31.883 32.600 0.026 0.000 1.409 52 M HN 0.308 nan 8.290 nan 0.000 0.467 53 L N 1.081 122.270 121.223 -0.056 0.000 2.093 53 L HA -0.125 4.220 4.340 0.008 0.000 0.208 53 L C 0.712 177.556 176.870 -0.042 0.000 1.085 53 L CA 1.338 56.152 54.840 -0.042 0.000 0.755 53 L CB -0.500 41.533 42.059 -0.043 0.000 0.904 53 L HN 0.417 nan 8.230 nan 0.000 0.435 54 N N -2.029 116.635 118.700 -0.061 0.000 2.750 54 N HA 0.231 4.976 4.740 0.008 0.000 0.253 54 N C -2.209 173.253 175.510 -0.080 0.000 1.408 54 N CA -1.401 51.616 53.050 -0.055 0.000 0.780 54 N CB 0.245 38.706 38.487 -0.043 0.000 1.191 54 N HN -0.036 nan 8.380 nan 0.000 0.511 55 P HA -0.040 nan 4.420 nan 0.000 0.217 55 P C -0.100 177.161 177.300 -0.065 0.000 1.154 55 P CA 0.657 63.699 63.100 -0.097 0.000 0.841 55 P CB 0.356 32.026 31.700 -0.050 0.000 0.790 56 K N 2.439 122.819 120.400 -0.034 0.000 2.440 56 K HA -0.035 4.290 4.320 0.008 0.000 0.275 56 K C 0.389 176.975 176.600 -0.023 0.000 1.082 56 K CA 0.803 57.079 56.287 -0.018 0.000 1.135 56 K CB -0.765 31.729 32.500 -0.010 0.000 0.864 56 K HN 0.203 nan 8.250 nan 0.000 0.479 60 A N 2.277 125.111 122.820 0.024 0.000 2.309 60 A HA 0.775 5.100 4.320 0.008 0.000 0.298 60 A C -0.799 176.818 177.584 0.055 0.000 1.165 60 A CA -0.279 51.787 52.037 0.048 0.000 0.821 60 A CB 1.015 20.043 19.000 0.045 0.000 1.102 60 A HN 0.582 nan 8.150 nan 0.000 0.500 61 S N 0.759 116.517 115.700 0.097 0.000 2.588 61 S HA 0.695 5.170 4.470 0.008 0.000 0.275 61 S C -0.692 173.925 174.600 0.029 0.000 1.130 61 S CA -0.874 57.386 58.200 0.100 0.000 0.855 61 S CB 1.787 65.121 63.200 0.223 0.000 1.116 61 S HN 0.988 nan 8.310 nan 0.000 0.472 62 N N -0.544 118.016 118.700 -0.234 0.000 2.329 62 N HA 0.812 5.557 4.740 0.008 0.000 0.282 62 N C -0.450 174.428 175.510 -1.054 0.000 1.198 62 N CA -0.175 52.508 53.050 -0.612 0.000 0.790 62 N CB 1.713 40.025 38.487 -0.292 0.000 1.579 62 N HN 0.923 nan 8.380 nan 0.000 0.475 63 G N 0.514 108.299 108.800 -1.692 0.000 2.428 63 G HA2 0.415 4.381 3.960 0.008 0.000 0.305 63 G HA3 0.415 4.381 3.960 0.008 0.000 0.305 63 G C -1.877 172.425 174.900 -0.996 0.000 1.260 63 G CA -0.662 43.719 45.100 -1.197 0.000 0.853 63 G HN 0.591 nan 8.290 nan 0.000 0.480 64 E N -0.438 119.605 120.200 -0.261 0.000 2.317 64 E HA 0.544 4.899 4.350 0.008 0.000 0.270 64 E C -1.335 175.446 176.600 0.302 0.000 0.885 64 E CA -0.671 55.710 56.400 -0.032 0.000 0.760 64 E CB 3.104 32.712 29.700 -0.154 0.000 1.227 64 E HN 0.474 nan 8.360 nan 0.000 0.434 65 E N 1.982 122.348 120.200 0.277 0.000 2.263 65 E HA 0.188 4.543 4.350 0.008 0.000 0.268 65 E C -1.495 175.218 176.600 0.189 0.000 0.884 65 E CA -0.632 55.908 56.400 0.235 0.000 0.766 65 E CB 1.586 31.418 29.700 0.221 0.000 1.196 65 E HN 0.323 nan 8.360 nan 0.000 0.416 66 E N 4.260 124.527 120.200 0.112 0.000 2.152 66 E HA 0.429 4.784 4.350 0.008 0.000 0.285 66 E C -1.549 175.124 176.600 0.121 0.000 1.043 66 E CA -0.224 56.231 56.400 0.093 0.000 0.839 66 E CB 0.787 30.503 29.700 0.027 0.000 1.069 66 E HN 0.487 nan 8.360 nan 0.000 0.399 67 L N 3.341 124.688 121.223 0.206 0.000 2.513 67 L HA 0.584 4.929 4.340 0.008 0.000 0.261 67 L C -0.649 176.245 176.870 0.040 0.000 0.945 67 L CA -0.077 54.826 54.840 0.105 0.000 0.848 67 L CB 1.579 43.660 42.059 0.035 0.000 1.334 67 L HN 0.691 nan 8.230 nan 0.000 0.407 68 A N 3.164 125.878 122.820 -0.177 0.000 2.783 68 A HA 0.028 4.353 4.320 0.008 0.000 0.292 68 A C 1.264 178.709 177.584 -0.231 0.000 1.495 68 A CA 1.434 53.219 52.037 -0.421 0.000 0.787 68 A CB -2.401 15.746 19.000 -1.420 0.000 1.017 68 A HN 2.572 nan 8.150 nan 0.000 0.516 69 G N -2.165 106.572 108.800 -0.106 0.000 2.249 69 G HA2 -0.087 3.878 3.960 0.008 0.000 0.273 69 G HA3 -0.087 3.878 3.960 0.008 0.000 0.273 69 G C -0.150 174.695 174.900 -0.091 0.000 1.036 69 G CA 1.521 46.575 45.100 -0.077 0.000 0.824 69 G HN 2.109 nan 8.290 nan 0.000 0.504 70 Q N -0.791 118.954 119.800 -0.091 0.000 2.391 70 Q HA 0.559 4.904 4.340 0.008 0.000 0.279 70 Q C -0.586 175.215 176.000 -0.331 0.000 1.028 70 Q CA -0.557 55.104 55.803 -0.236 0.000 0.836 70 Q CB 1.344 29.877 28.738 -0.342 0.000 1.414 70 Q HN 0.185 nan 8.270 nan 0.000 0.397 71 T N 2.186 116.475 114.554 -0.441 0.000 2.817 71 T HA 0.421 4.776 4.350 0.008 0.000 0.293 71 T C -1.232 173.030 174.700 -0.730 0.000 0.964 71 T CA 0.017 61.844 62.100 -0.455 0.000 1.085 71 T CB 0.173 68.801 68.868 -0.400 0.000 0.921 71 T HN 0.337 nan 8.240 nan 0.000 0.502 72 W N 2.261 123.388 121.300 -0.287 0.000 2.600 72 W HA 0.497 5.159 4.660 0.003 0.000 0.325 72 W C -1.153 175.246 176.519 -0.200 0.000 1.034 72 W CA -1.073 56.199 57.345 -0.122 0.000 1.226 72 W CB 0.944 30.429 29.460 0.042 0.000 1.379 72 W HN 0.593 nan 8.180 nan 0.000 0.466 73 Y N 4.343 124.818 120.300 0.292 0.000 2.353 73 Y HA 0.325 4.880 4.550 0.008 0.000 0.340 73 Y C 0.259 176.281 175.900 0.204 0.000 0.972 73 Y CA -1.363 56.816 58.100 0.132 0.000 1.157 73 Y CB 0.517 38.994 38.460 0.028 0.000 1.157 73 Y HN 0.376 nan 8.280 nan 0.000 0.495 74 W N 2.318 123.743 121.300 0.208 0.000 2.647 74 W HA 0.806 5.469 4.660 0.005 0.000 0.353 74 W C -1.622 174.970 176.519 0.122 0.000 1.080 74 W CA -1.366 56.070 57.345 0.151 0.000 1.208 74 W CB 1.332 30.857 29.460 0.108 0.000 1.396 74 W HN 0.365 nan 8.180 nan 0.000 0.573 75 K N 2.250 122.895 120.400 0.409 0.000 2.482 75 K HA 0.410 4.735 4.320 0.008 0.000 0.251 75 K C -0.789 176.047 176.600 0.394 0.000 0.936 75 K CA -0.889 55.563 56.287 0.275 0.000 0.791 75 K CB 3.003 35.580 32.500 0.128 0.000 1.213 75 K HN 0.412 nan 8.250 nan 0.000 0.428 76 V N -0.531 119.632 119.914 0.416 0.000 2.394 76 V HA 0.889 5.014 4.120 0.008 0.000 0.282 76 V C -0.531 175.688 176.094 0.208 0.000 1.031 76 V CA -0.509 61.982 62.300 0.318 0.000 0.881 76 V CB 1.183 33.180 31.823 0.290 0.000 0.982 76 V HN 0.808 nan 8.190 nan 0.000 0.451 77 A N 5.972 128.908 122.820 0.193 0.000 2.375 77 A HA 0.880 5.205 4.320 0.008 0.000 0.291 77 A C -2.848 174.824 177.584 0.146 0.000 1.160 77 A CA -1.819 50.297 52.037 0.133 0.000 0.747 77 A CB 1.370 20.429 19.000 0.098 0.000 1.170 77 A HN 0.749 nan 8.150 nan 0.000 0.458 78 P HA 0.136 nan 4.420 nan 0.000 0.266 78 P C 0.643 177.993 177.300 0.083 0.000 1.195 78 P CA 0.191 63.364 63.100 0.122 0.000 0.768 78 P CB 1.220 32.966 31.700 0.077 0.000 0.838 79 V N 2.227 122.182 119.914 0.069 0.000 3.240 79 V HA 0.744 4.869 4.120 0.008 0.000 0.218 79 V C 0.015 176.134 176.094 0.042 0.000 1.190 79 V CA 1.159 63.480 62.300 0.036 0.000 1.280 79 V CB 0.256 32.075 31.823 -0.006 0.000 1.244 79 V HN 0.687 nan 8.190 nan 0.000 0.512 87 K N 1.090 121.590 120.400 0.168 0.000 2.572 87 K HA 0.836 5.161 4.320 0.008 0.000 0.244 87 K C -0.841 175.875 176.600 0.194 0.000 0.965 87 K CA -0.320 56.059 56.287 0.153 0.000 0.943 87 K CB 2.593 35.162 32.500 0.115 0.000 1.154 87 K HN 0.086 nan 8.250 nan 0.000 0.447 88 A N 3.375 126.277 122.820 0.136 0.000 2.322 88 A HA 0.910 5.235 4.320 0.008 0.000 0.327 88 A C -1.011 176.627 177.584 0.090 0.000 1.134 88 A CA -0.906 51.107 52.037 -0.040 0.000 0.831 88 A CB 0.629 19.378 19.000 -0.419 0.000 1.288 88 A HN 0.770 nan 8.150 nan 0.000 0.472 89 F N -1.142 118.693 119.950 -0.193 0.000 2.654 89 F HA 0.689 5.222 4.527 0.010 0.000 0.308 89 F C -1.534 174.195 175.800 -0.118 0.000 1.108 89 F CA -1.115 56.821 58.000 -0.108 0.000 0.957 89 F CB 1.472 40.438 39.000 -0.055 0.000 1.309 89 F HN 0.309 nan 8.300 nan 0.000 0.446 90 D N 2.221 122.639 120.400 0.029 0.000 2.344 90 D HA 0.450 5.095 4.640 0.008 0.000 0.239 90 D C -0.820 175.547 176.300 0.111 0.000 1.064 90 D CA -0.232 53.750 54.000 -0.030 0.000 0.829 90 D CB 2.504 43.300 40.800 -0.007 0.000 1.129 90 D HN 0.446 nan 8.370 nan 0.000 0.506 91 V N 2.555 122.513 119.914 0.074 0.000 2.364 91 V HA 0.383 4.508 4.120 0.008 0.000 0.272 91 V C 0.331 176.491 176.094 0.111 0.000 1.036 91 V CA -0.420 61.967 62.300 0.145 0.000 0.880 91 V CB 1.079 32.971 31.823 0.115 0.000 0.991 91 V HN 0.626 nan 8.190 nan 0.000 0.460 92 S N 4.650 120.450 115.700 0.167 0.000 2.513 92 S HA 0.876 5.351 4.470 0.008 0.000 0.299 92 S C -0.978 173.756 174.600 0.224 0.000 1.087 92 S CA -0.729 57.563 58.200 0.153 0.000 1.012 92 S CB 2.100 65.377 63.200 0.130 0.000 1.044 92 S HN 0.354 nan 8.310 nan 0.000 0.485 93 V N 1.318 121.357 119.914 0.209 0.000 2.656 93 V HA 0.904 5.029 4.120 0.008 0.000 0.307 93 V C 0.052 176.331 176.094 0.307 0.000 1.051 93 V CA -0.489 61.985 62.300 0.290 0.000 0.893 93 V CB 1.502 33.465 31.823 0.234 0.000 0.999 93 V HN 1.313 nan 8.190 nan 0.000 0.426 94 A N 2.521 125.571 122.820 0.384 0.000 2.423 94 A HA 0.921 5.246 4.320 0.008 0.000 0.304 94 A C 0.672 178.517 177.584 0.434 0.000 1.104 94 A CA 0.109 52.350 52.037 0.340 0.000 0.757 94 A CB 1.882 21.009 19.000 0.212 0.000 1.313 94 A HN 1.189 nan 8.150 nan 0.000 0.423 95 A N 0.446 123.434 122.820 0.280 0.000 1.903 95 A HA 0.221 4.546 4.320 0.008 0.000 0.213 95 A C 0.838 178.478 177.584 0.092 0.000 1.185 95 A CA 0.920 53.010 52.037 0.088 0.000 0.628 95 A CB -0.344 18.672 19.000 0.027 0.000 0.830 95 A HN 0.828 nan 8.150 nan 0.000 0.446 96 E N -0.638 119.571 120.200 0.015 0.000 2.322 96 E HA 0.256 4.611 4.350 0.008 0.000 0.257 96 E C 0.207 176.483 176.600 -0.541 0.000 1.155 96 E CA -0.530 55.772 56.400 -0.164 0.000 0.936 96 E CB 0.599 30.222 29.700 -0.128 0.000 1.130 96 E HN 0.231 nan 8.360 nan 0.000 0.465 97 K N 0.225 120.115 120.400 -0.848 0.000 2.209 97 K HA -0.148 4.177 4.320 0.008 0.000 0.204 97 K C 0.858 177.159 176.600 -0.498 0.000 1.048 97 K CA 1.079 56.685 56.287 -1.134 0.000 0.940 97 K CB 0.108 32.193 32.500 -0.691 0.000 0.729 97 K HN 0.257 nan 8.250 nan 0.000 0.451 101 P HA 0.416 nan 4.420 nan 0.000 0.274 101 P C 0.693 178.063 177.300 0.117 0.000 1.231 101 P CA -0.649 62.523 63.100 0.120 0.000 0.790 101 P CB 0.338 32.105 31.700 0.112 0.000 0.951 102 I N -0.543 120.119 120.570 0.153 0.000 3.427 102 I HA 0.334 4.509 4.170 0.008 0.000 0.288 102 I C 0.749 176.931 176.117 0.108 0.000 1.249 102 I CA 0.583 61.968 61.300 0.141 0.000 1.421 102 I CB -0.054 38.064 38.000 0.196 0.000 1.086 102 I HN 0.219 nan 8.210 nan 0.000 0.448 103 I N 1.103 121.733 120.570 0.101 0.000 2.752 103 I HA 0.463 4.638 4.170 0.008 0.000 0.295 103 I C -1.536 174.618 176.117 0.061 0.000 1.219 103 I CA -0.077 61.261 61.300 0.063 0.000 1.030 103 I CB 2.418 40.440 38.000 0.037 0.000 1.259 103 I HN -0.093 nan 8.210 nan 0.000 0.423 104 T N 6.160 120.736 114.554 0.038 0.000 2.937 104 T HA 0.530 4.885 4.350 0.008 0.000 0.297 104 T C -1.092 173.604 174.700 -0.006 0.000 0.991 104 T CA -0.444 61.673 62.100 0.028 0.000 0.990 104 T CB 1.798 70.685 68.868 0.031 0.000 0.991 104 T HN 0.270 nan 8.240 nan 0.000 0.440 105 V N 3.132 123.029 119.914 -0.029 0.000 2.531 105 V HA 0.565 4.690 4.120 0.008 0.000 0.301 105 V C 0.115 176.114 176.094 -0.159 0.000 1.034 105 V CA -1.086 61.169 62.300 -0.075 0.000 0.865 105 V CB 1.933 33.714 31.823 -0.070 0.000 0.995 105 V HN 0.747 nan 8.190 nan 0.000 0.424 106 R N 2.346 122.728 120.500 -0.198 0.000 2.404 106 R HA 0.701 5.046 4.340 0.008 0.000 0.291 106 R C -0.507 175.489 176.300 -0.506 0.000 1.025 106 R CA 0.007 55.885 56.100 -0.371 0.000 0.991 106 R CB 1.231 31.346 30.300 -0.308 0.000 1.053 106 R HN 0.797 nan 8.270 nan 0.000 0.479 107 S N 1.976 117.138 115.700 -0.895 0.000 2.547 107 S HA 0.436 4.912 4.470 0.008 0.000 0.281 107 S C -1.601 172.471 174.600 -0.880 0.000 1.118 107 S CA -0.574 57.127 58.200 -0.832 0.000 0.947 107 S CB 0.952 63.577 63.200 -0.957 0.000 1.053 107 S HN 0.461 nan 8.310 nan 0.000 0.482 108 Y N 0.000 120.190 120.300 -0.184 0.000 0.000 108 Y HA 0.000 4.555 4.550 0.008 0.000 0.000 108 Y CA 0.000 58.082 58.100 -0.031 0.000 0.000 108 Y CB 0.000 38.444 38.460 -0.027 0.000 0.000 108 Y HN 0.000 nan 8.280 nan 0.000 0.000