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 1osc_1_C DATA FIRST_RESID 6 DATA SEQUENCE YVPGSVSAAF VTCPNEKVAK EIARAVVEKR LAACVNLIPQ ITSIYEWKGK DATA SEQUENCE IEEDSEVLMM IKTQSSLVPA LTEFVRSVHP YEVAEVIALP VEQGNPPYLH DATA SEQUENCE WVHQVTES 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.903 175.900 0.006 0.000 1.272 6 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 6 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 7 V N 8.571 128.102 119.914 -0.638 0.000 2.415 7 V HA 0.222 4.342 4.120 -0.000 0.000 0.267 7 V C -2.038 173.473 176.094 -0.970 0.000 1.042 7 V CA -1.379 60.558 62.300 -0.605 0.000 1.000 7 V CB 0.416 32.036 31.823 -0.339 0.000 1.015 7 V HN 0.562 nan 8.190 nan 0.000 0.478 8 P HA 0.165 nan 4.420 nan 0.000 0.265 8 P C 1.027 178.217 177.300 -0.184 0.000 1.193 8 P CA 1.339 64.291 63.100 -0.247 0.000 0.765 8 P CB 0.643 32.310 31.700 -0.054 0.000 0.823 9 G N 2.446 111.236 108.800 -0.018 0.000 2.168 9 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.263 9 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.263 9 G C 1.152 176.067 174.900 0.026 0.000 0.977 9 G CA 0.693 45.822 45.100 0.049 0.000 0.659 9 G HN 0.592 nan 8.290 nan 0.000 0.533 10 S N -1.603 114.059 115.700 -0.062 0.000 2.489 10 S HA 0.439 4.909 4.470 -0.000 0.000 0.228 10 S C 0.936 175.620 174.600 0.140 0.000 0.995 10 S CA 0.888 59.088 58.200 0.000 0.000 0.934 10 S CB 0.531 63.677 63.200 -0.090 0.000 0.771 10 S HN 0.823 nan 8.310 nan 0.000 0.522 11 V N 1.568 121.650 119.914 0.279 0.000 2.630 11 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 11 V C -0.143 176.055 176.094 0.173 0.000 1.046 11 V CA -0.570 61.866 62.300 0.226 0.000 0.934 11 V CB 1.852 33.828 31.823 0.255 0.000 1.003 11 V HN 0.365 nan 8.190 nan 0.000 0.451 12 S N 1.780 117.545 115.700 0.108 0.000 2.568 12 S HA 0.840 5.310 4.470 -0.000 0.000 0.293 12 S C -0.437 174.196 174.600 0.056 0.000 1.089 12 S CA -0.513 57.738 58.200 0.086 0.000 0.945 12 S CB 1.918 65.157 63.200 0.066 0.000 1.077 12 S HN 1.051 nan 8.310 nan 0.000 0.485 13 A N 1.386 124.238 122.820 0.052 0.000 2.273 13 A HA 0.797 5.117 4.320 -0.000 0.000 0.315 13 A C -0.213 177.336 177.584 -0.058 0.000 1.256 13 A CA -0.666 51.351 52.037 -0.034 0.000 0.851 13 A CB 0.398 19.397 19.000 -0.002 0.000 1.172 13 A HN 0.986 nan 8.150 nan 0.000 0.508 14 A N 2.253 124.975 122.820 -0.163 0.000 2.305 14 A HA 0.814 5.134 4.320 -0.000 0.000 0.322 14 A C -0.984 176.440 177.584 -0.267 0.000 1.187 14 A CA -0.311 51.679 52.037 -0.079 0.000 0.825 14 A CB 0.232 19.213 19.000 -0.031 0.000 1.164 14 A HN 0.654 nan 8.150 nan 0.000 0.498 15 F N 1.397 121.359 119.950 0.019 0.000 2.469 15 F HA 0.574 5.101 4.527 -0.000 0.000 0.332 15 F C -0.021 175.782 175.800 0.005 0.000 1.103 15 F CA -0.600 57.410 58.000 0.017 0.000 0.979 15 F CB 2.344 41.354 39.000 0.017 0.000 1.137 15 F HN 0.270 nan 8.300 nan 0.000 0.463 16 V N 1.657 121.658 119.914 0.145 0.000 2.577 16 V HA 0.492 4.611 4.120 -0.000 0.000 0.303 16 V C -0.298 175.852 176.094 0.094 0.000 1.042 16 V CA -0.797 61.552 62.300 0.082 0.000 0.872 16 V CB 1.957 33.806 31.823 0.044 0.000 0.998 16 V HN 0.790 nan 8.190 nan 0.000 0.423 17 T N 3.921 118.521 114.554 0.076 0.000 2.829 17 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 17 T C -0.515 174.216 174.700 0.052 0.000 0.990 17 T CA -0.130 62.020 62.100 0.083 0.000 1.028 17 T CB 0.676 69.604 68.868 0.100 0.000 0.951 17 T HN 0.779 nan 8.240 nan 0.000 0.460 18 C N 6.513 125.805 119.300 -0.013 0.000 2.707 18 C HA 0.610 5.070 4.460 -0.000 0.000 0.313 18 C C -1.275 173.631 174.990 -0.140 0.000 1.209 18 C CA -1.314 57.585 59.018 -0.199 0.000 1.635 18 C CB 2.313 29.951 27.740 -0.170 0.000 2.206 18 C HN 0.700 nan 8.230 nan 0.000 0.485 19 P HA -0.042 nan 4.420 nan 0.000 0.225 19 P C -0.296 177.015 177.300 0.018 0.000 1.156 19 P CA 1.390 64.515 63.100 0.042 0.000 0.787 19 P CB 0.029 31.796 31.700 0.111 0.000 0.802 20 N N -2.718 115.961 118.700 -0.034 0.000 3.261 20 N HA 0.050 4.790 4.740 -0.000 0.000 0.248 20 N C 0.396 175.890 175.510 -0.026 0.000 1.498 20 N CA -0.776 52.266 53.050 -0.013 0.000 0.884 20 N CB 0.137 38.620 38.487 -0.006 0.000 1.428 20 N HN -0.331 nan 8.380 nan 0.000 0.517 21 E N -0.502 119.691 120.200 -0.012 0.000 2.150 21 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 21 E C 1.097 177.685 176.600 -0.021 0.000 0.985 21 E CA 1.133 57.526 56.400 -0.011 0.000 0.814 21 E CB 0.122 29.821 29.700 -0.001 0.000 0.752 21 E HN 0.458 nan 8.360 nan 0.000 0.466 22 K N -0.228 120.157 120.400 -0.025 0.000 2.076 22 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 22 K C 1.843 178.417 176.600 -0.044 0.000 1.051 22 K CA 0.970 57.241 56.287 -0.026 0.000 0.949 22 K CB -0.181 32.306 32.500 -0.022 0.000 0.726 22 K HN 0.000 nan 8.250 nan 0.000 0.443 23 V N 1.065 120.936 119.914 -0.071 0.000 2.261 23 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 23 V C 2.298 178.330 176.094 -0.103 0.000 1.047 23 V CA 2.052 64.283 62.300 -0.115 0.000 1.015 23 V CB -0.994 30.710 31.823 -0.199 0.000 0.642 23 V HN 0.443 nan 8.190 nan 0.000 0.446 24 A N -0.509 122.257 122.820 -0.089 0.000 1.948 24 A HA -0.322 3.998 4.320 -0.000 0.000 0.220 24 A C 2.320 179.889 177.584 -0.025 0.000 1.177 24 A CA 2.463 54.468 52.037 -0.055 0.000 0.636 24 A CB -0.518 18.463 19.000 -0.031 0.000 0.815 24 A HN 0.544 nan 8.150 nan 0.000 0.449 25 K N -0.510 119.877 120.400 -0.021 0.000 2.062 25 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 25 K C 1.969 178.571 176.600 0.003 0.000 1.051 25 K CA 1.472 57.757 56.287 -0.005 0.000 0.941 25 K CB -0.088 32.410 32.500 -0.004 0.000 0.719 25 K HN 0.682 nan 8.250 nan 0.000 0.440 26 E N 0.500 120.696 120.200 -0.005 0.000 2.028 26 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 26 E C 1.986 178.610 176.600 0.041 0.000 0.988 26 E CA 1.383 57.789 56.400 0.011 0.000 0.799 26 E CB -0.160 29.539 29.700 -0.002 0.000 0.755 26 E HN 0.259 nan 8.360 nan 0.000 0.447 27 I N 1.639 122.225 120.570 0.027 0.000 2.194 27 I HA -0.322 3.848 4.170 -0.000 0.000 0.246 27 I C 2.618 178.793 176.117 0.098 0.000 1.093 27 I CA 1.143 62.494 61.300 0.086 0.000 1.355 27 I CB -0.482 37.536 38.000 0.030 0.000 1.046 27 I HN 0.107 nan 8.210 nan 0.000 0.413 28 A N 0.864 123.713 122.820 0.048 0.000 1.883 28 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 28 A C 2.440 180.046 177.584 0.036 0.000 1.186 28 A CA 1.633 53.693 52.037 0.038 0.000 0.624 28 A CB -0.592 18.421 19.000 0.022 0.000 0.822 28 A HN 0.324 nan 8.150 nan 0.000 0.444 29 R N -0.738 119.782 120.500 0.034 0.000 2.073 29 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 29 R C 2.529 178.839 176.300 0.016 0.000 1.134 29 R CA 1.205 57.318 56.100 0.022 0.000 0.952 29 R CB -0.469 29.843 30.300 0.020 0.000 0.850 29 R HN 0.518 nan 8.270 nan 0.000 0.433 30 A N 0.968 123.818 122.820 0.050 0.000 1.902 30 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 30 A C 2.344 179.881 177.584 -0.078 0.000 1.181 30 A CA 1.820 53.874 52.037 0.028 0.000 0.623 30 A CB -0.751 18.375 19.000 0.209 0.000 0.818 30 A HN 0.294 nan 8.150 nan 0.000 0.443 31 V N -2.646 117.264 119.914 -0.007 0.000 2.515 31 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 31 V C 2.099 178.130 176.094 -0.105 0.000 1.058 31 V CA 2.065 64.313 62.300 -0.088 0.000 1.064 31 V CB -0.968 30.865 31.823 0.016 0.000 0.675 31 V HN 0.184 nan 8.190 nan 0.000 0.461 32 V N 0.437 120.314 119.914 -0.062 0.000 2.323 32 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 32 V C 2.761 178.804 176.094 -0.085 0.000 1.041 32 V CA 2.439 64.702 62.300 -0.062 0.000 1.025 32 V CB -0.604 31.209 31.823 -0.017 0.000 0.656 32 V HN 0.597 nan 8.190 nan 0.000 0.451 33 E N 0.237 120.392 120.200 -0.076 0.000 2.049 33 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 33 E C 2.019 178.546 176.600 -0.122 0.000 1.007 33 E CA 1.475 57.824 56.400 -0.084 0.000 0.809 33 E CB -0.119 29.540 29.700 -0.068 0.000 0.749 33 E HN 0.574 nan 8.360 nan 0.000 0.450 34 K N 0.367 120.661 120.400 -0.177 0.000 2.574 34 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 34 K C 0.062 176.550 176.600 -0.187 0.000 1.035 34 K CA 0.310 56.468 56.287 -0.214 0.000 0.982 34 K CB -0.089 32.203 32.500 -0.347 0.000 0.795 34 K HN 0.123 nan 8.250 nan 0.000 0.491 35 R N -0.018 120.383 120.500 -0.166 0.000 3.627 35 R HA -0.199 4.141 4.340 -0.000 0.000 0.281 35 R C 0.563 176.757 176.300 -0.177 0.000 1.140 35 R CA 0.455 56.449 56.100 -0.176 0.000 0.761 35 R CB -2.588 27.605 30.300 -0.178 0.000 1.181 35 R HN 0.263 nan 8.270 nan 0.000 0.472 36 L N -0.515 120.607 121.223 -0.169 0.000 2.478 36 L HA 0.139 4.479 4.340 -0.000 0.000 0.223 36 L C 1.123 177.925 176.870 -0.114 0.000 1.140 36 L CA 1.045 55.803 54.840 -0.136 0.000 0.842 36 L CB 0.114 42.097 42.059 -0.127 0.000 0.953 36 L HN 0.409 nan 8.230 nan 0.000 0.452 37 A N -1.511 121.234 122.820 -0.126 0.000 2.572 37 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 37 A C 0.189 177.680 177.584 -0.155 0.000 1.072 37 A CA 0.047 52.017 52.037 -0.111 0.000 0.691 37 A CB 1.210 20.172 19.000 -0.062 0.000 1.291 37 A HN -0.054 nan 8.150 nan 0.000 0.404 38 A N -0.391 122.323 122.820 -0.178 0.000 1.997 38 A HA 0.485 4.804 4.320 -0.000 0.000 0.212 38 A C 0.799 178.383 177.584 -0.000 0.000 1.178 38 A CA 1.116 52.985 52.037 -0.281 0.000 0.698 38 A CB -0.444 18.221 19.000 -0.559 0.000 0.842 38 A HN 1.944 nan 8.150 nan 0.000 0.458 39 C N -1.120 118.227 119.300 0.078 0.000 3.090 39 C HA 0.604 5.064 4.460 -0.000 0.000 0.347 39 C C -1.787 173.255 174.990 0.085 0.000 1.147 39 C CA -0.550 58.577 59.018 0.181 0.000 1.305 39 C CB 0.999 28.945 27.740 0.343 0.000 1.692 39 C HN 0.296 nan 8.230 nan 0.000 0.506 40 V N 6.360 126.313 119.914 0.065 0.000 2.577 40 V HA 0.551 4.671 4.120 -0.000 0.000 0.303 40 V C -0.712 175.394 176.094 0.019 0.000 1.042 40 V CA -0.527 61.786 62.300 0.021 0.000 0.872 40 V CB 2.037 33.869 31.823 0.014 0.000 0.998 40 V HN 0.858 nan 8.190 nan 0.000 0.423 41 N N 4.969 123.667 118.700 -0.004 0.000 2.400 41 N HA 0.607 5.347 4.740 -0.000 0.000 0.288 41 N C -1.175 174.339 175.510 0.007 0.000 1.024 41 N CA -0.465 52.587 53.050 0.004 0.000 0.894 41 N CB 2.721 41.210 38.487 0.004 0.000 1.173 41 N HN 0.491 nan 8.380 nan 0.000 0.487 42 L N 2.855 124.088 121.223 0.016 0.000 2.296 42 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 42 L C -0.102 176.787 176.870 0.031 0.000 1.023 42 L CA -0.734 54.120 54.840 0.022 0.000 0.812 42 L CB 1.239 43.308 42.059 0.016 0.000 1.223 42 L HN 0.346 nan 8.230 nan 0.000 0.421 43 I N 5.645 126.243 120.570 0.046 0.000 2.328 43 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 43 I C -1.999 174.146 176.117 0.046 0.000 1.012 43 I CA -1.711 59.620 61.300 0.052 0.000 1.195 43 I CB 1.572 39.619 38.000 0.078 0.000 1.350 43 I HN 0.357 nan 8.210 nan 0.000 0.464 44 P HA 0.145 nan 4.420 nan 0.000 0.276 44 P C -0.417 176.904 177.300 0.034 0.000 1.252 44 P CA -0.227 62.891 63.100 0.031 0.000 0.802 44 P CB 1.065 32.779 31.700 0.023 0.000 1.035 45 Q N -1.503 118.317 119.800 0.034 0.000 2.506 45 Q HA -0.184 4.156 4.340 -0.000 0.000 0.268 45 Q C 0.090 176.113 176.000 0.038 0.000 1.002 45 Q CA 0.324 56.147 55.803 0.033 0.000 1.052 45 Q CB -2.072 26.682 28.738 0.027 0.000 1.383 45 Q HN 0.627 nan 8.270 nan 0.000 0.537 46 I N -2.173 118.425 120.570 0.047 0.000 2.638 46 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 46 I C 0.049 176.201 176.117 0.058 0.000 1.088 46 I CA 0.137 61.469 61.300 0.053 0.000 1.397 46 I CB 1.486 39.523 38.000 0.061 0.000 1.414 46 I HN -0.034 nan 8.210 nan 0.000 0.566 47 T N 5.127 119.714 114.554 0.054 0.000 2.733 47 T HA 0.338 4.688 4.350 -0.000 0.000 0.294 47 T C -0.025 174.723 174.700 0.079 0.000 0.956 47 T CA -0.471 61.665 62.100 0.061 0.000 0.987 47 T CB 0.612 69.505 68.868 0.043 0.000 0.920 47 T HN 0.687 nan 8.240 nan 0.000 0.470 48 S N 3.692 119.462 115.700 0.117 0.000 2.480 48 S HA 0.548 5.018 4.470 -0.000 0.000 0.286 48 S C -0.061 174.659 174.600 0.199 0.000 1.180 48 S CA -0.732 57.572 58.200 0.173 0.000 1.075 48 S CB 0.386 63.723 63.200 0.228 0.000 0.996 48 S HN 0.544 nan 8.310 nan 0.000 0.487 49 I N 4.272 124.954 120.570 0.188 0.000 2.498 49 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 49 I C -1.128 175.092 176.117 0.172 0.000 1.032 49 I CA -0.883 60.459 61.300 0.070 0.000 1.073 49 I CB 1.712 39.731 38.000 0.031 0.000 1.251 49 I HN 0.812 nan 8.210 nan 0.000 0.426 50 Y N 2.669 122.993 120.300 0.040 0.000 2.732 50 Y HA 0.495 5.045 4.550 -0.000 0.000 0.342 50 Y C -1.250 174.703 175.900 0.089 0.000 1.203 50 Y CA -1.384 56.748 58.100 0.054 0.000 1.092 50 Y CB 0.801 39.285 38.460 0.041 0.000 1.345 50 Y HN 0.505 nan 8.280 nan 0.000 0.458 51 E N 2.468 122.794 120.200 0.210 0.000 2.200 51 E HA 0.306 4.656 4.350 -0.000 0.000 0.283 51 E C -1.775 175.081 176.600 0.427 0.000 1.015 51 E CA -0.499 56.000 56.400 0.164 0.000 0.819 51 E CB 0.917 30.698 29.700 0.135 0.000 1.081 51 E HN 0.676 nan 8.360 nan 0.000 0.397 52 W N 5.783 127.104 121.300 0.035 0.000 2.957 52 W HA 0.259 4.919 4.660 -0.000 0.000 0.336 52 W C -0.616 175.916 176.519 0.022 0.000 1.087 52 W CA -0.943 56.454 57.345 0.088 0.000 1.235 52 W CB 1.135 30.707 29.460 0.186 0.000 1.399 52 W HN 0.658 nan 8.180 nan 0.000 0.480 53 K N 3.424 123.330 120.400 -0.823 0.000 3.117 53 K HA -0.212 4.108 4.320 -0.000 0.000 0.269 53 K C 0.691 177.127 176.600 -0.274 0.000 1.098 53 K CA 1.127 57.055 56.287 -0.598 0.000 0.785 53 K CB -1.573 30.632 32.500 -0.492 0.000 1.242 53 K HN 1.033 nan 8.250 nan 0.000 0.491 54 G N 0.455 109.136 108.800 -0.198 0.000 2.162 54 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 54 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 54 G C -0.088 174.771 174.900 -0.068 0.000 0.976 54 G CA 1.219 46.254 45.100 -0.108 0.000 0.655 54 G HN 0.602 nan 8.290 nan 0.000 0.533 55 K N -0.729 119.637 120.400 -0.057 0.000 2.495 55 K HA 0.731 5.051 4.320 -0.000 0.000 0.268 55 K C -0.430 176.142 176.600 -0.046 0.000 1.008 55 K CA -1.405 54.857 56.287 -0.042 0.000 0.882 55 K CB 1.359 33.833 32.500 -0.044 0.000 1.443 55 K HN -0.016 nan 8.250 nan 0.000 0.447 56 I N 2.712 123.244 120.570 -0.064 0.000 2.452 56 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 56 I C 0.195 176.207 176.117 -0.176 0.000 1.079 56 I CA 0.130 61.364 61.300 -0.109 0.000 1.387 56 I CB 0.542 38.497 38.000 -0.075 0.000 1.404 56 I HN 0.591 nan 8.210 nan 0.000 0.522 57 E N 6.302 126.283 120.200 -0.365 0.000 2.204 57 E HA 0.386 4.736 4.350 -0.000 0.000 0.276 57 E C -0.526 175.866 176.600 -0.347 0.000 0.974 57 E CA -0.481 55.674 56.400 -0.410 0.000 0.815 57 E CB 1.801 31.063 29.700 -0.730 0.000 1.119 57 E HN 0.454 nan 8.360 nan 0.000 0.393 58 E N 2.211 122.318 120.200 -0.155 0.000 2.186 58 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 58 E C -1.068 175.534 176.600 0.004 0.000 0.881 58 E CA -0.574 55.791 56.400 -0.057 0.000 0.752 58 E CB 1.227 30.908 29.700 -0.030 0.000 1.176 58 E HN 0.251 nan 8.360 nan 0.000 0.421 59 D N 1.112 121.556 120.400 0.074 0.000 2.272 59 D HA 0.162 4.802 4.640 -0.000 0.000 0.247 59 D C -0.374 175.984 176.300 0.097 0.000 0.990 59 D CA -0.527 53.533 54.000 0.101 0.000 0.931 59 D CB 1.898 42.798 40.800 0.167 0.000 1.195 59 D HN 0.197 nan 8.370 nan 0.000 0.477 60 S N 0.585 116.334 115.700 0.082 0.000 2.452 60 S HA 0.389 4.859 4.470 -0.000 0.000 0.284 60 S C -0.423 174.228 174.600 0.086 0.000 1.171 60 S CA -0.295 57.948 58.200 0.071 0.000 1.064 60 S CB 0.319 63.550 63.200 0.052 0.000 0.967 60 S HN 0.333 nan 8.310 nan 0.000 0.484 61 E N 2.175 122.424 120.200 0.082 0.000 2.454 61 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 61 E C -1.698 174.940 176.600 0.064 0.000 1.029 61 E CA -0.954 55.500 56.400 0.089 0.000 0.831 61 E CB 2.099 31.879 29.700 0.132 0.000 1.405 61 E HN 0.443 nan 8.360 nan 0.000 0.463 62 V N 1.723 121.668 119.914 0.051 0.000 2.656 62 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 62 V C -1.178 174.949 176.094 0.055 0.000 1.051 62 V CA -0.792 61.532 62.300 0.041 0.000 0.893 62 V CB 1.792 33.625 31.823 0.017 0.000 0.999 62 V HN 0.433 nan 8.190 nan 0.000 0.426 63 L N 5.816 127.084 121.223 0.074 0.000 2.313 63 L HA 0.695 5.035 4.340 -0.000 0.000 0.283 63 L C -0.401 176.530 176.870 0.100 0.000 1.013 63 L CA 0.045 54.953 54.840 0.113 0.000 0.816 63 L CB 1.373 43.523 42.059 0.151 0.000 1.236 63 L HN 0.655 nan 8.230 nan 0.000 0.419 64 M N 5.967 125.617 119.600 0.083 0.000 2.363 64 M HA 0.490 4.970 4.480 -0.000 0.000 0.343 64 M C -0.583 175.686 176.300 -0.053 0.000 1.165 64 M CA -0.270 55.044 55.300 0.024 0.000 1.046 64 M CB 1.913 34.517 32.600 0.007 0.000 1.648 64 M HN 0.667 nan 8.290 nan 0.000 0.452 65 M N 4.453 123.963 119.600 -0.151 0.000 2.134 65 M HA 0.574 5.053 4.480 -0.000 0.000 0.310 65 M C -1.975 174.159 176.300 -0.275 0.000 0.966 65 M CA -0.315 54.721 55.300 -0.440 0.000 0.922 65 M CB 1.063 33.414 32.600 -0.415 0.000 1.537 65 M HN 0.672 nan 8.290 nan 0.000 0.424 66 I N 4.753 125.156 120.570 -0.278 0.000 2.418 66 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 66 I C -0.832 175.228 176.117 -0.094 0.000 1.008 66 I CA -1.057 60.169 61.300 -0.124 0.000 1.104 66 I CB 1.829 39.778 38.000 -0.085 0.000 1.264 66 I HN 0.540 nan 8.210 nan 0.000 0.438 67 K N 3.748 124.136 120.400 -0.021 0.000 2.201 67 K HA 0.696 5.016 4.320 -0.000 0.000 0.278 67 K C -0.270 176.318 176.600 -0.020 0.000 1.027 67 K CA -0.372 55.924 56.287 0.016 0.000 0.909 67 K CB 1.554 34.128 32.500 0.123 0.000 1.062 67 K HN 0.602 nan 8.250 nan 0.000 0.465 68 T N 0.681 115.222 114.554 -0.023 0.000 2.718 68 T HA 0.206 4.556 4.350 -0.000 0.000 0.306 68 T C -1.393 173.295 174.700 -0.020 0.000 1.485 68 T CA -0.786 61.281 62.100 -0.055 0.000 0.997 68 T CB 0.746 69.577 68.868 -0.061 0.000 1.504 68 T HN 0.534 nan 8.240 nan 0.000 0.497 69 Q N 1.590 121.366 119.800 -0.039 0.000 2.274 69 Q HA 0.163 4.503 4.340 -0.000 0.000 0.280 69 Q C 1.203 177.212 176.000 0.015 0.000 1.047 69 Q CA 0.013 55.819 55.803 0.005 0.000 0.907 69 Q CB 0.793 29.511 28.738 -0.033 0.000 1.171 69 Q HN 0.682 nan 8.270 nan 0.000 0.381 70 S N 1.384 117.110 115.700 0.043 0.000 2.407 70 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 70 S C 1.780 176.391 174.600 0.018 0.000 1.036 70 S CA 1.797 60.018 58.200 0.036 0.000 1.013 70 S CB -0.090 63.136 63.200 0.044 0.000 0.820 70 S HN 0.795 nan 8.310 nan 0.000 0.476 71 S N 0.521 116.228 115.700 0.012 0.000 2.489 71 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 71 S C 1.314 175.907 174.600 -0.012 0.000 0.995 71 S CA 0.263 58.464 58.200 0.002 0.000 0.934 71 S CB -0.158 63.044 63.200 0.004 0.000 0.771 71 S HN 0.239 nan 8.310 nan 0.000 0.522 72 L N 1.506 122.717 121.223 -0.021 0.000 2.567 72 L HA 0.333 4.673 4.340 -0.000 0.000 0.225 72 L C 2.091 178.951 176.870 -0.016 0.000 1.119 72 L CA 0.167 54.988 54.840 -0.032 0.000 0.871 72 L CB -0.815 41.208 42.059 -0.059 0.000 1.036 72 L HN 0.184 nan 8.230 nan 0.000 0.459 73 V N 0.924 120.837 119.914 -0.002 0.000 2.343 73 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 73 V C -0.097 176.005 176.094 0.013 0.000 1.051 73 V CA 1.812 64.116 62.300 0.008 0.000 1.036 73 V CB -1.368 30.465 31.823 0.017 0.000 0.654 73 V HN 0.311 nan 8.190 nan 0.000 0.451 74 P HA -0.152 nan 4.420 nan 0.000 0.214 74 P C 1.762 179.074 177.300 0.020 0.000 1.163 74 P CA 2.126 65.234 63.100 0.013 0.000 0.883 74 P CB -0.200 31.505 31.700 0.008 0.000 0.788 75 A N -0.426 122.402 122.820 0.013 0.000 1.940 75 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 75 A C 2.263 179.879 177.584 0.053 0.000 1.176 75 A CA 1.330 53.381 52.037 0.022 0.000 0.631 75 A CB -1.727 17.268 19.000 -0.008 0.000 0.814 75 A HN 0.137 nan 8.150 nan 0.000 0.446 76 L N -0.616 120.630 121.223 0.038 0.000 2.042 76 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 76 L C 2.602 179.535 176.870 0.105 0.000 1.076 76 L CA 2.258 57.142 54.840 0.074 0.000 0.749 76 L CB -0.574 41.507 42.059 0.037 0.000 0.893 76 L HN 0.415 nan 8.230 nan 0.000 0.432 77 T N -1.020 113.568 114.554 0.058 0.000 2.737 77 T HA -0.193 4.156 4.350 -0.000 0.000 0.265 77 T C 1.630 176.351 174.700 0.035 0.000 1.038 77 T CA 1.390 63.510 62.100 0.033 0.000 1.144 77 T CB -0.082 68.795 68.868 0.014 0.000 0.866 77 T HN 0.284 nan 8.240 nan 0.000 0.434 78 E N 1.061 121.293 120.200 0.054 0.000 2.085 78 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 78 E C 1.762 178.412 176.600 0.084 0.000 0.994 78 E CA 1.195 57.627 56.400 0.053 0.000 0.801 78 E CB -0.638 29.095 29.700 0.055 0.000 0.743 78 E HN 0.465 nan 8.360 nan 0.000 0.453 79 F N 0.172 120.113 119.950 -0.014 0.000 2.102 79 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 79 F C 2.141 177.940 175.800 -0.002 0.000 1.105 79 F CA 1.392 59.386 58.000 -0.010 0.000 1.239 79 F CB -0.600 38.391 39.000 -0.016 0.000 0.991 79 F HN -0.047 nan 8.300 nan 0.000 0.474 80 V N 1.724 121.592 119.914 -0.077 0.000 2.324 80 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 80 V C 2.493 178.473 176.094 -0.189 0.000 1.060 80 V CA 2.529 64.734 62.300 -0.157 0.000 1.042 80 V CB -0.900 30.910 31.823 -0.022 0.000 0.650 80 V HN 0.477 nan 8.190 nan 0.000 0.450 81 R N 1.234 121.652 120.500 -0.136 0.000 2.193 81 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 81 R C 2.086 178.319 176.300 -0.112 0.000 1.055 81 R CA 1.459 57.492 56.100 -0.111 0.000 0.995 81 R CB -0.783 29.470 30.300 -0.079 0.000 0.893 81 R HN 0.551 nan 8.270 nan 0.000 0.459 82 S N 0.147 115.745 115.700 -0.169 0.000 2.527 82 S HA 0.006 4.475 4.470 -0.000 0.000 0.222 82 S C 1.499 175.965 174.600 -0.223 0.000 0.985 82 S CA 0.205 58.312 58.200 -0.156 0.000 0.921 82 S CB 0.360 63.502 63.200 -0.098 0.000 0.772 82 S HN 0.330 nan 8.310 nan 0.000 0.529 83 V N -1.838 117.871 119.914 -0.342 0.000 3.346 83 V HA 0.487 4.606 4.120 -0.000 0.000 0.309 83 V C 0.063 176.052 176.094 -0.176 0.000 1.457 83 V CA -0.521 61.593 62.300 -0.310 0.000 1.069 83 V CB -1.291 30.215 31.823 -0.528 0.000 0.944 83 V HN 0.535 nan 8.190 nan 0.000 0.449 84 H N 2.421 121.365 119.070 -0.210 0.000 2.476 84 H HA 0.559 5.115 4.556 -0.000 0.000 0.328 84 H C -1.437 173.825 175.328 -0.111 0.000 1.073 84 H CA -1.673 54.265 56.048 -0.185 0.000 1.229 84 H CB 2.502 32.146 29.762 -0.198 0.000 1.432 84 H HN 0.027 nan 8.280 nan 0.000 0.477 85 P HA -0.208 nan 4.420 nan 0.000 0.226 85 P C 0.685 178.160 177.300 0.293 0.000 1.146 85 P CA 0.931 64.056 63.100 0.042 0.000 0.773 85 P CB 0.171 31.859 31.700 -0.019 0.000 0.772 86 Y N 0.921 121.395 120.300 0.290 0.000 2.006 86 Y HA -0.185 4.365 4.550 -0.000 0.000 0.266 86 Y C 2.122 178.021 175.900 -0.001 0.000 1.133 86 Y CA 1.222 59.415 58.100 0.154 0.000 1.098 86 Y CB -1.205 37.345 38.460 0.149 0.000 0.969 86 Y HN 0.084 nan 8.280 nan 0.000 0.482 87 E N -3.076 117.200 120.200 0.128 0.000 4.316 87 E HA -0.122 4.228 4.350 -0.000 0.000 0.408 87 E C -1.254 175.323 176.600 -0.037 0.000 0.555 87 E CA 0.636 57.045 56.400 0.016 0.000 1.486 87 E CB -1.143 28.555 29.700 -0.004 0.000 1.914 87 E HN 0.093 nan 8.360 nan 0.000 0.337 88 V N 0.236 120.119 119.914 -0.052 0.000 2.881 88 V HA 0.640 4.759 4.120 -0.000 0.000 0.254 88 V C -0.023 176.004 176.094 -0.112 0.000 0.880 88 V CA -0.318 61.928 62.300 -0.089 0.000 0.926 88 V CB 1.069 32.826 31.823 -0.110 0.000 1.033 88 V HN 0.342 nan 8.190 nan 0.000 0.501 89 A N 1.903 124.606 122.820 -0.196 0.000 2.425 89 A HA 0.495 4.815 4.320 -0.000 0.000 0.249 89 A C 0.504 177.948 177.584 -0.234 0.000 1.084 89 A CA -0.071 51.726 52.037 -0.400 0.000 0.781 89 A CB 0.433 18.845 19.000 -0.979 0.000 1.019 89 A HN 0.876 nan 8.150 nan 0.000 0.490 90 E N 2.130 122.228 120.200 -0.168 0.000 2.104 90 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 90 E C -0.986 175.577 176.600 -0.062 0.000 1.127 90 E CA -0.151 56.200 56.400 -0.081 0.000 0.897 90 E CB 0.449 30.130 29.700 -0.031 0.000 1.043 90 E HN 0.562 nan 8.360 nan 0.000 0.410 91 V N 6.627 126.515 119.914 -0.044 0.000 2.483 91 V HA 0.549 4.669 4.120 -0.000 0.000 0.297 91 V C -0.608 175.506 176.094 0.034 0.000 1.027 91 V CA -0.643 61.658 62.300 0.001 0.000 0.855 91 V CB 1.153 32.965 31.823 -0.020 0.000 0.995 91 V HN 0.626 nan 8.190 nan 0.000 0.424 92 I N 4.353 124.977 120.570 0.091 0.000 2.689 92 I HA 1.034 5.204 4.170 -0.000 0.000 0.299 92 I C -0.337 175.870 176.117 0.150 0.000 1.059 92 I CA -0.877 60.486 61.300 0.103 0.000 1.055 92 I CB 2.160 40.218 38.000 0.097 0.000 1.243 92 I HN 0.803 nan 8.210 nan 0.000 0.425 93 A N 5.771 128.661 122.820 0.117 0.000 2.386 93 A HA 0.871 5.191 4.320 -0.000 0.000 0.311 93 A C -1.339 176.318 177.584 0.122 0.000 1.068 93 A CA -0.543 51.568 52.037 0.122 0.000 0.743 93 A CB 1.604 20.646 19.000 0.071 0.000 1.258 93 A HN 0.648 nan 8.150 nan 0.000 0.429 94 L N 3.223 124.537 121.223 0.151 0.000 2.362 94 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 94 L C -2.304 174.640 176.870 0.123 0.000 0.998 94 L CA -1.447 53.478 54.840 0.141 0.000 0.820 94 L CB 2.239 44.419 42.059 0.202 0.000 1.270 94 L HN 0.472 nan 8.230 nan 0.000 0.415 95 P HA 0.206 nan 4.420 nan 0.000 0.285 95 P C -0.877 176.502 177.300 0.132 0.000 1.259 95 P CA -0.346 62.821 63.100 0.111 0.000 0.794 95 P CB 1.374 33.127 31.700 0.088 0.000 0.940 96 V N 4.514 124.530 119.914 0.170 0.000 2.364 96 V HA 0.111 4.231 4.120 -0.000 0.000 0.272 96 V C 1.325 177.594 176.094 0.290 0.000 1.036 96 V CA 0.103 62.514 62.300 0.184 0.000 0.880 96 V CB 0.899 32.820 31.823 0.163 0.000 0.991 96 V HN 0.534 nan 8.190 nan 0.000 0.460 97 E N 2.853 123.189 120.200 0.227 0.000 2.251 97 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 97 E C 0.341 177.145 176.600 0.340 0.000 0.964 97 E CA 0.533 57.086 56.400 0.254 0.000 0.868 97 E CB 0.663 30.444 29.700 0.135 0.000 0.828 97 E HN 0.746 nan 8.360 nan 0.000 0.481 98 Q N -1.403 118.516 119.800 0.198 0.000 2.501 98 Q HA 0.638 4.978 4.340 -0.000 0.000 0.288 98 Q C -0.191 175.770 176.000 -0.065 0.000 1.051 98 Q CA -0.589 55.281 55.803 0.111 0.000 0.788 98 Q CB 2.818 31.607 28.738 0.085 0.000 1.469 98 Q HN 0.126 nan 8.270 nan 0.000 0.416 99 G N 0.585 109.317 108.800 -0.112 0.000 2.512 99 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.181 99 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.181 99 G C -1.627 173.240 174.900 -0.055 0.000 1.173 99 G CA -0.897 44.154 45.100 -0.081 0.000 0.988 99 G HN 0.561 nan 8.290 nan 0.000 0.485 100 N N 1.821 120.511 118.700 -0.017 0.000 2.402 100 N HA 0.347 5.087 4.740 -0.000 0.000 0.252 100 N C -1.447 174.112 175.510 0.083 0.000 1.118 100 N CA -1.612 51.459 53.050 0.036 0.000 0.945 100 N CB 1.802 40.308 38.487 0.032 0.000 1.147 100 N HN -0.006 nan 8.380 nan 0.000 0.495 101 P HA -0.129 nan 4.420 nan 0.000 0.216 101 P C -1.624 175.771 177.300 0.158 0.000 1.153 101 P CA 1.280 64.439 63.100 0.098 0.000 0.858 101 P CB -0.502 31.256 31.700 0.095 0.000 0.789 102 P HA -0.183 nan 4.420 nan 0.000 0.217 102 P C 1.578 179.026 177.300 0.248 0.000 1.151 102 P CA 1.198 64.421 63.100 0.204 0.000 0.828 102 P CB -0.555 31.231 31.700 0.143 0.000 0.788 103 Y N 0.885 121.244 120.300 0.098 0.000 2.081 103 Y HA -0.222 4.328 4.550 -0.000 0.000 0.280 103 Y C 2.118 178.155 175.900 0.229 0.000 1.163 103 Y CA 1.562 59.739 58.100 0.127 0.000 1.135 103 Y CB -1.078 37.401 38.460 0.032 0.000 0.970 103 Y HN -0.244 nan 8.280 nan 0.000 0.498 104 L N -0.245 121.021 121.223 0.071 0.000 2.093 104 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 104 L C 2.386 179.304 176.870 0.081 0.000 1.085 104 L CA 2.088 56.910 54.840 -0.030 0.000 0.755 104 L CB -1.784 40.202 42.059 -0.121 0.000 0.904 104 L HN 0.421 nan 8.230 nan 0.000 0.435 105 H N -1.988 117.130 119.070 0.080 0.000 2.389 105 H HA -0.255 4.301 4.556 -0.000 0.000 0.299 105 H C 2.031 177.413 175.328 0.090 0.000 1.081 105 H CA 1.893 57.998 56.048 0.094 0.000 1.345 105 H CB -0.332 29.486 29.762 0.093 0.000 1.393 105 H HN 0.366 nan 8.280 nan 0.000 0.520 106 W N 0.637 121.805 121.300 -0.220 0.000 2.355 106 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 106 W C 2.138 178.481 176.519 -0.293 0.000 1.206 106 W CA 2.223 59.405 57.345 -0.270 0.000 1.284 106 W CB -0.696 28.638 29.460 -0.210 0.000 1.145 106 W HN 0.023 nan 8.180 nan 0.000 0.502 107 V N 0.619 120.294 119.914 -0.398 0.000 2.324 107 V HA -0.405 3.715 4.120 -0.000 0.000 0.250 107 V C 2.617 178.443 176.094 -0.446 0.000 1.060 107 V CA 2.450 64.412 62.300 -0.565 0.000 1.042 107 V CB -1.362 30.273 31.823 -0.313 0.000 0.650 107 V HN 0.416 nan 8.190 nan 0.000 0.450 108 H N -0.157 118.711 119.070 -0.337 0.000 2.363 108 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 108 H C 2.415 177.547 175.328 -0.327 0.000 1.074 108 H CA 1.982 57.881 56.048 -0.248 0.000 1.354 108 H CB 0.140 29.843 29.762 -0.098 0.000 1.397 108 H HN 0.494 nan 8.280 nan 0.000 0.516 109 Q N 0.290 119.884 119.800 -0.344 0.000 2.135 109 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 109 Q C 2.373 178.126 176.000 -0.411 0.000 0.981 109 Q CA 1.900 57.490 55.803 -0.354 0.000 0.856 109 Q CB 0.096 28.611 28.738 -0.372 0.000 0.902 109 Q HN 0.464 nan 8.270 nan 0.000 0.425 110 V N -2.293 117.259 119.914 -0.603 0.000 3.623 110 V HA 0.063 4.183 4.120 -0.000 0.000 0.271 110 V C 1.341 177.178 176.094 -0.428 0.000 1.248 110 V CA 1.275 63.255 62.300 -0.532 0.000 1.156 110 V CB -0.130 31.253 31.823 -0.733 0.000 0.870 110 V HN 0.359 nan 8.190 nan 0.000 0.453 111 T N -3.765 110.528 114.554 -0.434 0.000 3.043 111 T HA 0.299 4.649 4.350 -0.000 0.000 0.272 111 T C 0.427 174.920 174.700 -0.345 0.000 0.990 111 T CA -0.283 61.609 62.100 -0.347 0.000 0.897 111 T CB -0.314 68.367 68.868 -0.312 0.000 1.111 111 T HN 0.532 nan 8.240 nan 0.000 0.529 112 E N 2.444 122.403 120.200 -0.401 0.000 2.812 112 E HA 0.030 4.380 4.350 -0.000 0.000 0.276 112 E C 0.479 176.939 176.600 -0.233 0.000 0.946 112 E CA 0.178 56.353 56.400 -0.375 0.000 0.971 112 E CB 0.393 29.952 29.700 -0.235 0.000 0.960 112 E HN 0.491 nan 8.360 nan 0.000 0.479 113 S N 0.000 115.588 115.700 -0.187 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 113 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517