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 1i8n_1_C DATA FIRST_RESID 37 DATA SEQUENCE ETITAGNEDc WSKRPGWKLP DNLLTKTEFT SVDEcRKMcE ESAVEPScYI DATA SEQUENCE LQINTETNEc YRNNEGDVTW SSLQYDQPNV VQWHLHAcS 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.644 176.600 0.073 0.000 1.382 37 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 37 E CB 0.000 29.717 29.700 0.029 0.000 0.812 38 T N 2.528 117.170 114.554 0.147 0.000 2.991 38 T HA 0.595 4.945 4.350 0.000 0.000 0.303 38 T C -0.423 174.405 174.700 0.213 0.000 1.015 38 T CA -0.673 61.552 62.100 0.209 0.000 1.007 38 T CB 0.660 69.596 68.868 0.113 0.000 1.034 38 T HN 0.477 nan 8.240 nan 0.000 0.446 39 I N -0.371 120.367 120.570 0.280 0.000 3.042 39 I HA 0.962 5.132 4.170 0.000 0.000 0.310 39 I C -0.936 175.296 176.117 0.192 0.000 1.117 39 I CA -0.818 60.590 61.300 0.178 0.000 1.003 39 I CB 2.713 40.771 38.000 0.097 0.000 1.228 39 I HN 0.619 nan 8.210 nan 0.000 0.443 40 T N 1.576 116.204 114.554 0.123 0.000 2.840 40 T HA 0.647 4.997 4.350 0.000 0.000 0.317 40 T C -0.308 174.437 174.700 0.076 0.000 1.401 40 T CA 0.126 62.303 62.100 0.128 0.000 1.028 40 T CB 1.811 70.738 68.868 0.098 0.000 1.317 40 T HN 0.921 nan 8.240 nan 0.000 0.495 41 A N 1.079 123.945 122.820 0.077 0.000 2.460 41 A HA 0.591 4.911 4.320 0.000 0.000 0.258 41 A C 1.590 179.194 177.584 0.034 0.000 1.300 41 A CA 0.616 52.677 52.037 0.041 0.000 0.913 41 A CB -0.978 18.043 19.000 0.036 0.000 1.031 41 A HN 2.123 nan 8.150 nan 0.000 0.512 42 G N 1.066 109.889 108.800 0.038 0.000 2.225 42 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 42 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 42 G C 0.196 175.110 174.900 0.024 0.000 1.024 42 G CA 0.582 45.698 45.100 0.027 0.000 0.784 42 G HN 0.993 nan 8.290 nan 0.000 0.507 43 N N -1.261 117.457 118.700 0.030 0.000 2.275 43 N HA 0.478 5.218 4.740 0.000 0.000 0.236 43 N C 0.850 176.370 175.510 0.018 0.000 1.154 43 N CA 1.114 54.178 53.050 0.024 0.000 0.866 43 N CB -0.081 38.424 38.487 0.030 0.000 1.093 43 N HN 1.675 nan 8.380 nan 0.000 0.515 44 E N -1.170 119.040 120.200 0.016 0.000 4.129 44 E HA -0.182 4.168 4.350 0.000 0.000 0.354 44 E C -0.741 175.854 176.600 -0.008 0.000 0.673 44 E CA 1.292 57.694 56.400 0.005 0.000 1.347 44 E CB -2.660 nan 29.700 nan 0.000 1.722 44 E HN 0.522 nan 8.360 nan 0.000 0.410 45 D N -0.271 120.128 120.400 -0.002 0.000 2.349 45 D HA 0.587 5.227 4.640 0.000 0.000 0.232 45 D C -0.318 175.962 176.300 -0.034 0.000 1.071 45 D CA -0.142 53.825 54.000 -0.056 0.000 0.832 45 D CB 1.181 41.965 40.800 -0.027 0.000 1.086 45 D HN 0.536 nan 8.370 nan 0.000 0.504 46 c N 2.589 121.136 118.600 -0.087 0.000 2.435 46 c HA 0.527 5.097 4.570 0.000 0.000 0.333 46 c C -0.509 173.557 174.090 -0.041 0.000 1.202 46 c CA -0.799 55.545 56.329 0.025 0.000 1.830 46 c CB 0.514 43.064 42.510 0.067 0.000 2.326 46 c HN 0.603 nan 8.230 nan 0.000 0.507 47 W N 1.868 123.274 121.300 0.177 0.000 2.532 47 W HA 0.561 5.221 4.660 -0.000 0.000 0.321 47 W C 0.130 176.901 176.519 0.419 0.000 1.037 47 W CA -0.118 57.402 57.345 0.292 0.000 1.220 47 W CB 1.653 31.210 29.460 0.160 0.000 1.361 47 W HN 0.731 nan 8.180 nan 0.000 0.468 48 S N 2.441 118.535 115.700 0.656 0.000 2.536 48 S HA 0.626 5.096 4.470 0.000 0.000 0.298 48 S C -0.848 173.726 174.600 -0.044 0.000 1.083 48 S CA -1.152 57.237 58.200 0.315 0.000 0.995 48 S CB 2.161 65.434 63.200 0.122 0.000 1.058 48 S HN 0.462 nan 8.310 nan 0.000 0.488 49 K N 0.966 121.054 120.400 -0.521 0.000 2.130 49 K HA 0.423 4.744 4.320 0.000 0.000 0.268 49 K C -0.878 175.174 176.600 -0.914 0.000 0.983 49 K CA -0.745 54.853 56.287 -1.147 0.000 0.893 49 K CB 0.605 32.248 32.500 -1.429 0.000 1.066 49 K HN 0.558 nan 8.250 nan 0.000 0.450 50 R N 4.434 124.325 120.500 -1.016 0.000 2.513 50 R HA 0.288 4.628 4.340 0.000 0.000 0.283 50 R C -2.740 173.162 176.300 -0.663 0.000 1.535 50 R CA -2.262 53.201 56.100 -1.062 0.000 1.315 50 R CB 1.115 30.288 30.300 -1.878 0.000 1.163 50 R HN 0.537 nan 8.270 nan 0.000 0.573 51 P HA 0.068 nan 4.420 nan 0.000 0.268 51 P C 0.907 178.205 177.300 -0.004 0.000 1.204 51 P CA 0.771 63.756 63.100 -0.191 0.000 0.768 51 P CB 0.748 32.361 31.700 -0.144 0.000 0.842 52 G N 0.602 109.456 108.800 0.090 0.000 2.179 52 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 52 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 52 G C -0.465 174.669 174.900 0.390 0.000 0.977 52 G CA -0.536 44.690 45.100 0.210 0.000 0.641 52 G HN 0.347 nan 8.290 nan 0.000 0.533 53 W N 1.306 122.648 121.300 0.072 0.000 2.287 53 W HA 0.664 5.324 4.660 -0.000 0.000 0.313 53 W C 0.663 177.259 176.519 0.130 0.000 1.267 53 W CA -0.680 56.749 57.345 0.140 0.000 1.201 53 W CB 0.947 30.500 29.460 0.155 0.000 1.196 53 W HN 0.146 nan 8.180 nan 0.000 0.536 54 K N 4.970 125.552 120.400 0.304 0.000 2.637 54 K HA 0.390 4.710 4.320 0.000 0.000 0.248 54 K C -1.237 175.425 176.600 0.103 0.000 0.971 54 K CA -0.515 55.873 56.287 0.168 0.000 0.858 54 K CB 0.738 33.293 32.500 0.091 0.000 1.170 54 K HN 0.478 nan 8.250 nan 0.000 0.443 55 L N 5.106 126.377 121.223 0.080 0.000 2.439 55 L HA 0.442 4.782 4.340 0.000 0.000 0.261 55 L C -1.805 175.033 176.870 -0.054 0.000 1.153 55 L CA -1.964 52.872 54.840 -0.007 0.000 0.808 55 L CB 0.813 42.825 42.059 -0.078 0.000 1.126 55 L HN 0.565 nan 8.230 nan 0.000 0.460 56 P HA 0.039 nan 4.420 nan 0.000 0.274 56 P C -0.536 176.703 177.300 -0.102 0.000 1.231 56 P CA -0.367 62.688 63.100 -0.074 0.000 0.790 56 P CB 0.818 32.484 31.700 -0.056 0.000 0.951 57 D N 1.222 121.554 120.400 -0.113 0.000 2.228 57 D HA -0.166 4.474 4.640 0.000 0.000 0.203 57 D C 1.489 177.751 176.300 -0.062 0.000 0.988 57 D CA 1.270 55.196 54.000 -0.122 0.000 0.864 57 D CB -0.422 40.321 40.800 -0.094 0.000 0.928 57 D HN 0.543 nan 8.370 nan 0.000 0.469 58 N N 0.789 119.460 118.700 -0.049 0.000 2.550 58 N HA -0.117 4.623 4.740 0.000 0.000 0.186 58 N C 1.504 176.990 175.510 -0.039 0.000 1.110 58 N CA 0.253 53.285 53.050 -0.031 0.000 0.912 58 N CB -0.292 38.179 38.487 -0.027 0.000 0.968 58 N HN 0.282 nan 8.380 nan 0.000 0.448 59 L N 0.047 121.232 121.223 -0.063 0.000 2.640 59 L HA 0.369 4.709 4.340 0.000 0.000 0.230 59 L C 0.262 177.091 176.870 -0.067 0.000 1.123 59 L CA 0.019 54.809 54.840 -0.083 0.000 0.900 59 L CB 0.077 42.054 42.059 -0.135 0.000 1.146 59 L HN 0.012 nan 8.230 nan 0.000 0.484 60 L N -1.005 120.199 121.223 -0.031 0.000 2.323 60 L HA 0.525 4.865 4.340 0.000 0.000 0.265 60 L C -0.366 176.573 176.870 0.116 0.000 1.012 60 L CA -0.401 54.460 54.840 0.035 0.000 0.820 60 L CB 2.286 44.347 42.059 0.003 0.000 1.334 60 L HN -0.224 nan 8.230 nan 0.000 0.427 61 T N 1.013 115.669 114.554 0.170 0.000 2.815 61 T HA 0.221 4.571 4.350 0.000 0.000 0.289 61 T C -0.374 174.446 174.700 0.200 0.000 1.000 61 T CA -0.593 61.601 62.100 0.157 0.000 0.958 61 T CB 1.329 70.254 68.868 0.096 0.000 0.944 61 T HN 0.400 nan 8.240 nan 0.000 0.442 62 K N 3.033 123.539 120.400 0.177 0.000 2.401 62 K HA 0.264 4.584 4.320 0.000 0.000 0.278 62 K C 0.659 177.180 176.600 -0.130 0.000 1.018 62 K CA -0.158 56.037 56.287 -0.153 0.000 0.981 62 K CB 0.422 32.807 32.500 -0.193 0.000 0.933 62 K HN 0.729 nan 8.250 nan 0.000 0.477 63 T N -0.090 114.358 114.554 -0.177 0.000 2.910 63 T HA 0.160 4.510 4.350 0.000 0.000 0.279 63 T C 0.986 175.533 174.700 -0.255 0.000 0.989 63 T CA -0.545 61.490 62.100 -0.108 0.000 0.968 63 T CB 1.257 70.194 68.868 0.114 0.000 1.135 63 T HN 0.715 nan 8.240 nan 0.000 0.562 64 E N -0.410 119.508 120.200 -0.471 0.000 2.481 64 E HA 0.086 4.436 4.350 0.000 0.000 0.195 64 E C -0.546 175.697 176.600 -0.596 0.000 1.047 64 E CA -0.052 56.016 56.400 -0.553 0.000 0.867 64 E CB -0.337 28.965 29.700 -0.663 0.000 0.858 64 E HN 0.608 nan 8.360 nan 0.000 0.513 65 F N 1.997 121.900 119.950 -0.078 0.000 2.412 65 F HA 0.179 4.706 4.527 0.000 0.000 0.348 65 F C 1.399 177.151 175.800 -0.080 0.000 1.102 65 F CA -0.174 57.783 58.000 -0.073 0.000 1.196 65 F CB 1.441 40.400 39.000 -0.068 0.000 1.144 65 F HN -0.109 nan 8.300 nan 0.000 0.541 66 T N -2.811 111.810 114.554 0.112 0.000 3.040 66 T HA 0.115 4.465 4.350 0.000 0.000 0.266 66 T C 0.308 175.038 174.700 0.050 0.000 1.005 66 T CA -0.273 61.856 62.100 0.050 0.000 0.906 66 T CB 0.091 68.966 68.868 0.013 0.000 1.082 66 T HN 0.438 nan 8.240 nan 0.000 0.531 67 S N 1.214 116.956 115.700 0.070 0.000 2.442 67 S HA 0.429 4.899 4.470 0.000 0.000 0.297 67 S C 1.394 175.948 174.600 -0.075 0.000 1.131 67 S CA -0.712 57.484 58.200 -0.006 0.000 1.092 67 S CB 1.038 64.230 63.200 -0.014 0.000 0.998 67 S HN 0.143 nan 8.310 nan 0.000 0.478 68 V N 4.208 124.050 119.914 -0.120 0.000 2.392 68 V HA -0.121 3.999 4.120 0.000 0.000 0.249 68 V C 2.095 177.958 176.094 -0.386 0.000 1.059 68 V CA 1.890 64.047 62.300 -0.239 0.000 1.051 68 V CB -0.802 30.838 31.823 -0.305 0.000 0.658 68 V HN 0.747 nan 8.190 nan 0.000 0.455 69 D N 0.224 120.429 120.400 -0.326 0.000 2.097 69 D HA -0.147 4.493 4.640 0.000 0.000 0.195 69 D C 2.293 178.381 176.300 -0.354 0.000 0.989 69 D CA 1.475 55.263 54.000 -0.353 0.000 0.827 69 D CB -0.176 40.479 40.800 -0.242 0.000 0.966 69 D HN 0.574 nan 8.370 nan 0.000 0.456 70 E N -0.107 119.906 120.200 -0.311 0.000 2.110 70 E HA -0.140 4.210 4.350 0.000 0.000 0.193 70 E C 2.202 178.329 176.600 -0.787 0.000 0.988 70 E CA 0.503 56.629 56.400 -0.456 0.000 0.804 70 E CB -0.107 29.415 29.700 -0.296 0.000 0.745 70 E HN 0.210 nan 8.360 nan 0.000 0.458 71 c N 0.751 118.997 118.600 -0.590 0.000 2.432 71 c HA -0.085 4.485 4.570 0.000 0.000 0.277 71 c C 2.616 176.468 174.090 -0.396 0.000 1.249 71 c CA 0.711 56.742 56.329 -0.497 0.000 1.725 71 c CB -0.760 41.657 42.510 -0.155 0.000 2.028 71 c HN 0.366 nan 8.230 nan 0.000 0.477 72 R N 0.229 120.426 120.500 -0.505 0.000 2.096 72 R HA -0.133 4.207 4.340 0.000 0.000 0.235 72 R C 2.534 178.740 176.300 -0.158 0.000 1.127 72 R CA 1.677 57.414 56.100 -0.604 0.000 0.968 72 R CB -0.379 29.152 30.300 -1.282 0.000 0.861 72 R HN 0.465 nan 8.270 nan 0.000 0.440 73 K N 0.985 121.233 120.400 -0.253 0.000 2.025 73 K HA -0.066 4.254 4.320 0.000 0.000 0.207 73 K C 2.043 178.581 176.600 -0.104 0.000 1.049 73 K CA 1.357 57.561 56.287 -0.138 0.000 0.933 73 K CB -0.400 31.981 32.500 -0.199 0.000 0.714 73 K HN 0.198 nan 8.250 nan 0.000 0.438 74 M N 0.383 119.831 119.600 -0.254 0.000 2.080 74 M HA -0.161 4.319 4.480 0.000 0.000 0.260 74 M C 2.418 178.731 176.300 0.021 0.000 1.068 74 M CA 2.326 57.537 55.300 -0.149 0.000 1.109 74 M CB -1.499 30.929 32.600 -0.287 0.000 1.342 74 M HN 0.526 nan 8.290 nan 0.000 0.405 75 c N 1.546 120.196 118.600 0.083 0.000 2.413 75 c HA -0.162 4.408 4.570 0.000 0.000 0.276 75 c C 2.361 176.576 174.090 0.209 0.000 1.248 75 c CA 1.595 58.056 56.329 0.220 0.000 1.742 75 c CB -1.130 41.643 42.510 0.438 0.000 2.017 75 c HN 0.658 nan 8.230 nan 0.000 0.481 76 E N -0.052 120.294 120.200 0.243 0.000 2.150 76 E HA -0.172 4.178 4.350 0.000 0.000 0.193 76 E C 1.926 178.574 176.600 0.080 0.000 0.985 76 E CA 1.254 57.747 56.400 0.155 0.000 0.814 76 E CB -0.162 29.649 29.700 0.185 0.000 0.752 76 E HN 0.744 nan 8.360 nan 0.000 0.466 77 E N 0.680 120.922 120.200 0.069 0.000 2.364 77 E HA 0.051 4.401 4.350 0.000 0.000 0.196 77 E C 0.653 177.282 176.600 0.048 0.000 0.990 77 E CA -0.202 56.225 56.400 0.045 0.000 0.886 77 E CB 0.429 30.147 29.700 0.030 0.000 0.866 77 E HN -0.091 nan 8.360 nan 0.000 0.493 78 S N 0.085 115.824 115.700 0.064 0.000 2.558 78 S HA 0.138 4.608 4.470 0.000 0.000 0.288 78 S C 0.545 175.176 174.600 0.053 0.000 1.318 78 S CA 0.326 58.566 58.200 0.066 0.000 1.056 78 S CB 0.896 64.148 63.200 0.087 0.000 0.853 78 S HN 0.284 nan 8.310 nan 0.000 0.505 79 A N 4.447 127.294 122.820 0.045 0.000 2.585 79 A HA 0.466 4.786 4.320 0.000 0.000 0.266 79 A C 0.123 177.729 177.584 0.036 0.000 1.178 79 A CA -0.307 51.750 52.037 0.034 0.000 0.966 79 A CB 0.243 19.259 19.000 0.026 0.000 1.170 79 A HN 0.612 nan 8.150 nan 0.000 0.558 80 V N -0.093 119.849 119.914 0.047 0.000 3.134 80 V HA 0.408 4.528 4.120 0.000 0.000 0.313 80 V C 0.793 176.918 176.094 0.051 0.000 1.069 80 V CA -0.733 61.595 62.300 0.047 0.000 1.048 80 V CB 0.724 32.579 31.823 0.053 0.000 1.119 80 V HN 0.721 nan 8.190 nan 0.000 0.461 81 E N 0.086 120.313 120.200 0.045 0.000 3.509 81 E HA -0.215 4.135 4.350 0.000 0.000 0.270 81 E C -2.327 174.300 176.600 0.045 0.000 1.485 81 E CA 0.763 57.191 56.400 0.045 0.000 2.150 81 E CB -1.570 28.164 29.700 0.057 0.000 2.030 81 E HN 0.798 nan 8.360 nan 0.000 0.478 82 P HA 0.156 nan 4.420 nan 0.000 0.281 82 P C -1.006 176.339 177.300 0.076 0.000 1.249 82 P CA -0.267 62.865 63.100 0.053 0.000 0.810 82 P CB 0.993 32.729 31.700 0.059 0.000 1.008 83 S N 0.624 116.363 115.700 0.065 0.000 2.552 83 S HA 0.011 4.481 4.470 0.000 0.000 0.289 83 S C 0.675 175.379 174.600 0.173 0.000 1.304 83 S CA -0.403 57.845 58.200 0.080 0.000 1.063 83 S CB -0.259 62.953 63.200 0.020 0.000 0.848 83 S HN 0.620 nan 8.310 nan 0.000 0.499 84 c N 5.157 123.856 118.600 0.166 0.000 2.585 84 c HA 0.472 5.042 4.570 0.000 0.000 0.406 84 c C 0.774 175.035 174.090 0.284 0.000 1.312 84 c CA -0.270 56.184 56.329 0.208 0.000 1.924 84 c CB -1.648 40.969 42.510 0.178 0.000 2.578 84 c HN 1.035 nan 8.230 nan 0.000 0.580 85 Y N 4.407 124.731 120.300 0.040 0.000 2.772 85 Y HA 0.564 5.114 4.550 -0.000 0.000 0.287 85 Y C -0.374 175.546 175.900 0.034 0.000 0.985 85 Y CA -0.665 57.413 58.100 -0.036 0.000 1.207 85 Y CB -0.103 38.295 38.460 -0.104 0.000 1.425 85 Y HN 0.281 nan 8.280 nan 0.000 0.587 86 I N 3.673 124.125 120.570 -0.195 0.000 2.499 86 I HA 0.468 4.638 4.170 0.000 0.000 0.288 86 I C -0.857 175.368 176.117 0.180 0.000 1.048 86 I CA -1.262 60.000 61.300 -0.064 0.000 1.062 86 I CB 2.035 39.820 38.000 -0.359 0.000 1.238 86 I HN 0.177 nan 8.210 nan 0.000 0.426 87 L N 4.936 126.388 121.223 0.382 0.000 2.354 87 L HA 0.575 4.915 4.340 0.000 0.000 0.269 87 L C -0.370 176.705 176.870 0.342 0.000 1.005 87 L CA -0.630 54.414 54.840 0.341 0.000 0.819 87 L CB 2.499 44.759 42.059 0.335 0.000 1.311 87 L HN 0.557 nan 8.230 nan 0.000 0.423 88 Q N 2.828 122.813 119.800 0.307 0.000 2.337 88 Q HA 0.549 4.889 4.340 0.000 0.000 0.270 88 Q C -1.576 174.623 176.000 0.331 0.000 1.043 88 Q CA -0.675 55.296 55.803 0.280 0.000 0.794 88 Q CB 2.227 31.081 28.738 0.193 0.000 1.281 88 Q HN 0.425 nan 8.270 nan 0.000 0.446 89 I N 3.279 124.013 120.570 0.273 0.000 2.406 89 I HA 0.268 4.438 4.170 0.000 0.000 0.290 89 I C -0.215 176.033 176.117 0.218 0.000 0.999 89 I CA -0.798 60.659 61.300 0.263 0.000 1.124 89 I CB 1.373 39.512 38.000 0.231 0.000 1.289 89 I HN 0.682 nan 8.210 nan 0.000 0.441 90 N N 4.265 123.112 118.700 0.245 0.000 2.420 90 N HA 0.022 4.762 4.740 0.000 0.000 0.262 90 N C 1.017 176.605 175.510 0.130 0.000 1.144 90 N CA 0.111 53.269 53.050 0.181 0.000 0.952 90 N CB 1.135 39.751 38.487 0.215 0.000 1.081 90 N HN 0.722 nan 8.380 nan 0.000 0.480 91 T N 0.319 114.933 114.554 0.101 0.000 3.160 91 T HA -0.024 4.326 4.350 0.000 0.000 0.257 91 T C 0.997 175.736 174.700 0.066 0.000 1.147 91 T CA 0.678 62.828 62.100 0.083 0.000 1.064 91 T CB -0.105 68.806 68.868 0.072 0.000 0.949 91 T HN 0.724 nan 8.240 nan 0.000 0.526 92 E N 1.107 121.345 120.200 0.064 0.000 2.372 92 E HA 0.008 4.358 4.350 0.000 0.000 0.201 92 E C 1.896 178.525 176.600 0.048 0.000 0.938 92 E CA 0.823 57.252 56.400 0.049 0.000 0.944 92 E CB -0.222 29.503 29.700 0.042 0.000 0.937 92 E HN 0.598 nan 8.360 nan 0.000 0.495 93 T N -1.769 112.821 114.554 0.060 0.000 3.001 93 T HA 0.116 4.466 4.350 0.000 0.000 0.251 93 T C 0.715 175.443 174.700 0.047 0.000 1.040 93 T CA 0.140 62.271 62.100 0.051 0.000 0.985 93 T CB -0.072 68.832 68.868 0.059 0.000 1.011 93 T HN 0.052 nan 8.240 nan 0.000 0.509 94 N N 0.681 119.418 118.700 0.063 0.000 2.863 94 N HA -0.153 4.587 4.740 0.000 0.000 0.245 94 N C -0.322 175.219 175.510 0.050 0.000 1.001 94 N CA 1.004 54.089 53.050 0.059 0.000 0.901 94 N CB -1.439 37.071 38.487 0.038 0.000 1.124 94 N HN 0.693 nan 8.380 nan 0.000 0.582 95 E N 0.310 120.538 120.200 0.046 0.000 2.413 95 E HA 0.187 4.537 4.350 0.000 0.000 0.263 95 E C -0.063 176.526 176.600 -0.017 0.000 1.015 95 E CA 0.205 56.578 56.400 -0.045 0.000 0.916 95 E CB 0.752 30.392 29.700 -0.100 0.000 0.947 95 E HN 0.338 nan 8.360 nan 0.000 0.440 96 c N 5.579 124.109 118.600 -0.117 0.000 2.345 96 c HA 0.548 5.119 4.570 0.000 0.000 0.323 96 c C -1.398 172.631 174.090 -0.102 0.000 1.276 96 c CA -0.576 55.764 56.329 0.019 0.000 1.543 96 c CB -0.744 41.818 42.510 0.087 0.000 2.211 96 c HN 0.628 nan 8.230 nan 0.000 0.493 97 Y N 4.094 124.460 120.300 0.110 0.000 2.509 97 Y HA 0.728 5.278 4.550 0.000 0.000 0.341 97 Y C 0.500 176.463 175.900 0.105 0.000 1.038 97 Y CA -0.735 57.421 58.100 0.094 0.000 1.089 97 Y CB 1.210 39.713 38.460 0.071 0.000 1.241 97 Y HN 0.709 nan 8.280 nan 0.000 0.468 98 R N 0.917 121.566 120.500 0.248 0.000 2.873 98 R HA 0.508 4.848 4.340 0.000 0.000 0.264 98 R C -0.831 175.531 176.300 0.103 0.000 1.026 98 R CA -1.163 55.041 56.100 0.172 0.000 1.002 98 R CB 0.917 31.312 30.300 0.159 0.000 1.174 98 R HN 0.708 nan 8.270 nan 0.000 0.488 99 N N 1.700 120.412 118.700 0.021 0.000 2.458 99 N HA -0.097 4.643 4.740 0.000 0.000 0.258 99 N C -0.598 174.914 175.510 0.004 0.000 1.219 99 N CA -0.155 52.858 53.050 -0.061 0.000 0.902 99 N CB 0.543 38.906 38.487 -0.206 0.000 1.076 99 N HN 0.852 nan 8.380 nan 0.000 0.455 100 N N 0.318 119.012 118.700 -0.010 0.000 2.236 100 N HA 0.002 4.742 4.740 0.000 0.000 0.196 100 N C -0.676 174.840 175.510 0.009 0.000 1.114 100 N CA -0.029 53.031 53.050 0.016 0.000 0.859 100 N CB 0.329 38.827 38.487 0.018 0.000 0.982 100 N HN 0.645 nan 8.380 nan 0.000 0.493 101 E N -1.120 119.075 120.200 -0.008 0.000 2.212 101 E HA 0.492 4.842 4.350 0.000 0.000 0.270 101 E C 0.676 177.319 176.600 0.071 0.000 0.956 101 E CA -0.784 55.620 56.400 0.007 0.000 0.825 101 E CB 1.337 31.014 29.700 -0.037 0.000 1.167 101 E HN 0.180 nan 8.360 nan 0.000 0.400 102 G N 1.250 110.088 108.800 0.062 0.000 2.422 102 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 102 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 102 G C 0.248 175.213 174.900 0.109 0.000 1.140 102 G CA 0.539 45.685 45.100 0.075 0.000 0.775 102 G HN 0.543 nan 8.290 nan 0.000 0.545 103 D N 0.503 120.956 120.400 0.089 0.000 2.473 103 D HA 0.299 4.939 4.640 0.000 0.000 0.253 103 D C -0.445 175.878 176.300 0.039 0.000 1.233 103 D CA -0.469 53.599 54.000 0.114 0.000 0.908 103 D CB 2.129 42.967 40.800 0.062 0.000 1.170 103 D HN -0.138 nan 8.370 nan 0.000 0.558 104 V N 3.387 123.297 119.914 -0.007 0.000 2.599 104 V HA -0.011 4.109 4.120 0.000 0.000 0.300 104 V C 1.141 176.922 176.094 -0.523 0.000 1.034 104 V CA 0.493 62.517 62.300 -0.460 0.000 1.115 104 V CB 1.027 32.191 31.823 -1.098 0.000 0.934 104 V HN 0.557 nan 8.190 nan 0.000 0.485 105 T N 6.480 120.803 114.554 -0.385 0.000 3.842 105 T HA 0.045 4.395 4.350 0.000 0.000 0.267 105 T C 0.806 175.381 174.700 -0.208 0.000 1.173 105 T CA 0.167 62.142 62.100 -0.209 0.000 1.142 105 T CB -0.475 68.319 68.868 -0.123 0.000 1.191 105 T HN 0.742 nan 8.240 nan 0.000 0.895 106 W N 1.392 122.689 121.300 -0.006 0.000 2.538 106 W HA -0.138 4.522 4.660 0.000 0.000 0.254 106 W C 2.452 178.934 176.519 -0.061 0.000 1.249 106 W CA 0.387 57.706 57.345 -0.042 0.000 1.253 106 W CB -0.372 29.066 29.460 -0.037 0.000 1.130 106 W HN 0.561 nan 8.180 nan 0.000 0.618 107 S N -1.692 114.089 115.700 0.135 0.000 2.515 107 S HA -0.070 4.400 4.470 0.000 0.000 0.231 107 S C 1.389 176.015 174.600 0.043 0.000 0.987 107 S CA 1.061 59.308 58.200 0.077 0.000 0.936 107 S CB -0.356 62.873 63.200 0.050 0.000 0.766 107 S HN 0.072 nan 8.310 nan 0.000 0.528 108 S N 1.092 116.805 115.700 0.022 0.000 2.577 108 S HA 0.359 4.829 4.470 0.000 0.000 0.219 108 S C 0.184 174.791 174.600 0.012 0.000 0.962 108 S CA -0.545 57.654 58.200 -0.001 0.000 0.921 108 S CB -0.273 62.905 63.200 -0.036 0.000 0.789 108 S HN 0.510 nan 8.310 nan 0.000 0.497 109 L N 2.732 123.986 121.223 0.051 0.000 2.456 109 L HA 0.239 4.579 4.340 0.000 0.000 0.272 109 L C -0.116 176.779 176.870 0.041 0.000 1.189 109 L CA 0.757 55.630 54.840 0.056 0.000 0.846 109 L CB 0.486 42.576 42.059 0.052 0.000 1.111 109 L HN 0.126 nan 8.230 nan 0.000 0.475 110 Q N 3.882 123.706 119.800 0.040 0.000 2.377 110 Q HA 0.522 4.862 4.340 0.000 0.000 0.271 110 Q C -1.652 174.390 176.000 0.071 0.000 1.077 110 Q CA -0.650 55.164 55.803 0.018 0.000 0.820 110 Q CB 2.521 31.245 28.738 -0.024 0.000 1.347 110 Q HN 0.698 nan 8.270 nan 0.000 0.444 111 Y N -2.569 117.673 120.300 -0.097 0.000 2.715 111 Y HA 0.464 5.014 4.550 0.000 0.000 0.331 111 Y C -0.545 175.375 175.900 0.035 0.000 1.197 111 Y CA -1.313 56.758 58.100 -0.048 0.000 1.079 111 Y CB 0.789 39.112 38.460 -0.228 0.000 1.298 111 Y HN 0.558 nan 8.280 nan 0.000 0.477 112 D N 0.193 120.757 120.400 0.273 0.000 2.751 112 D HA -0.166 4.474 4.640 0.000 0.000 0.233 112 D C -0.733 175.588 176.300 0.034 0.000 1.149 112 D CA 1.003 55.085 54.000 0.137 0.000 0.682 112 D CB -0.534 40.307 40.800 0.068 0.000 1.068 112 D HN 0.521 nan 8.370 nan 0.000 0.429 113 Q N -0.051 119.789 119.800 0.067 0.000 2.260 113 Q HA 0.447 4.787 4.340 0.000 0.000 0.242 113 Q C -1.893 174.136 176.000 0.048 0.000 0.932 113 Q CA -1.247 54.577 55.803 0.035 0.000 0.891 113 Q CB 0.542 29.308 28.738 0.046 0.000 1.222 113 Q HN 0.212 nan 8.270 nan 0.000 0.453 114 P HA 0.158 nan 4.420 nan 0.000 0.281 114 P C -0.535 176.788 177.300 0.039 0.000 1.249 114 P CA -0.261 62.857 63.100 0.030 0.000 0.810 114 P CB 0.661 32.372 31.700 0.018 0.000 1.008 115 N N -2.208 116.516 118.700 0.040 0.000 2.725 115 N HA -0.132 4.608 4.740 0.000 0.000 0.249 115 N C -0.379 175.168 175.510 0.063 0.000 1.103 115 N CA 0.733 53.812 53.050 0.048 0.000 0.707 115 N CB -1.718 36.795 38.487 0.044 0.000 1.043 115 N HN 0.404 nan 8.380 nan 0.000 0.553 116 V N -1.044 118.910 119.914 0.067 0.000 3.012 116 V HA 0.796 4.916 4.120 0.000 0.000 0.307 116 V C -1.321 174.817 176.094 0.072 0.000 1.166 116 V CA -0.697 61.654 62.300 0.085 0.000 0.974 116 V CB 2.745 34.623 31.823 0.091 0.000 1.040 116 V HN -0.052 nan 8.190 nan 0.000 0.428 117 V N 5.464 125.421 119.914 0.072 0.000 3.012 117 V HA 0.640 4.760 4.120 0.000 0.000 0.307 117 V C -1.022 175.065 176.094 -0.012 0.000 1.166 117 V CA -0.251 62.033 62.300 -0.026 0.000 0.974 117 V CB 2.384 34.161 31.823 -0.078 0.000 1.040 117 V HN 1.029 nan 8.190 nan 0.000 0.428 118 Q N 3.516 123.224 119.800 -0.152 0.000 2.301 118 Q HA 0.529 4.869 4.340 0.000 0.000 0.267 118 Q C -1.897 173.937 176.000 -0.278 0.000 1.035 118 Q CA -0.449 55.350 55.803 -0.005 0.000 0.856 118 Q CB 2.997 31.875 28.738 0.234 0.000 1.337 118 Q HN 0.750 nan 8.270 nan 0.000 0.450 119 W N 0.860 122.285 121.300 0.208 0.000 2.739 119 W HA 0.377 5.037 4.660 0.000 0.000 0.331 119 W C -0.544 176.375 176.519 0.668 0.000 1.049 119 W CA -0.374 57.140 57.345 0.282 0.000 1.234 119 W CB 1.480 31.019 29.460 0.133 0.000 1.404 119 W HN 0.535 nan 8.180 nan 0.000 0.477 120 H N 3.536 122.999 119.070 0.655 0.000 2.539 120 H HA 0.354 4.910 4.556 0.000 0.000 0.332 120 H C -0.759 174.566 175.328 -0.004 0.000 1.031 120 H CA -1.353 54.877 56.048 0.303 0.000 1.206 120 H CB 2.162 32.017 29.762 0.154 0.000 1.446 120 H HN 0.147 nan 8.280 nan 0.000 0.496 121 L N 5.006 125.958 121.223 -0.452 0.000 2.319 121 L HA 0.191 4.531 4.340 0.000 0.000 0.280 121 L C -0.709 175.787 176.870 -0.622 0.000 1.099 121 L CA 0.007 54.211 54.840 -1.059 0.000 0.828 121 L CB 0.022 41.346 42.059 -1.225 0.000 1.150 121 L HN 0.665 nan 8.230 nan 0.000 0.442 122 H N 4.341 123.229 119.070 -0.303 0.000 2.667 122 H HA 0.527 5.083 4.556 0.000 0.000 0.353 122 H C -0.515 174.725 175.328 -0.147 0.000 1.072 122 H CA -0.576 55.391 56.048 -0.134 0.000 1.214 122 H CB 1.858 31.592 29.762 -0.048 0.000 1.600 122 H HN 0.856 nan 8.280 nan 0.000 0.527 123 A N 2.222 125.045 122.820 0.006 0.000 2.477 123 A HA 0.424 4.744 4.320 0.000 0.000 0.246 123 A C 0.665 178.255 177.584 0.010 0.000 1.078 123 A CA -0.034 51.992 52.037 -0.020 0.000 0.770 123 A CB -0.412 18.574 19.000 -0.022 0.000 1.011 123 A HN 0.856 nan 8.150 nan 0.000 0.494 124 c N 0.657 119.257 118.600 -0.001 0.000 3.340 124 c HA 0.915 5.485 4.570 0.000 0.000 0.333 124 c C 0.418 174.509 174.090 0.002 0.000 1.464 124 c CA -0.087 56.245 56.329 0.005 0.000 1.337 124 c CB 1.016 43.533 42.510 0.012 0.000 1.740 124 c HN 1.243 nan 8.230 nan 0.000 0.450 125 S N 0.000 115.702 115.700 0.003 0.000 2.498 125 S HA 0.000 4.470 4.470 0.000 0.000 0.327 125 S CA 0.000 58.202 58.200 0.003 0.000 1.107 125 S CB 0.000 63.200 63.200 0.000 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517