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 2djw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 I N 2.310 122.866 120.570 -0.024 0.000 2.395 2 I HA 0.416 4.586 4.170 0.000 0.000 0.289 2 I C 0.474 176.555 176.117 -0.059 0.000 1.023 2 I CA -0.104 61.181 61.300 -0.025 0.000 1.350 2 I CB 1.727 39.726 38.000 -0.003 0.000 1.409 2 I HN 0.517 nan 8.210 nan 0.000 0.507 3 T N 5.573 120.076 114.554 -0.085 0.000 2.882 3 T HA 0.714 5.065 4.350 0.000 0.000 0.287 3 T C -0.258 174.325 174.700 -0.194 0.000 0.992 3 T CA -0.473 61.518 62.100 -0.181 0.000 1.076 3 T CB 1.261 69.987 68.868 -0.237 0.000 0.961 3 T HN 0.708 nan 8.240 nan 0.000 0.490 4 A N 2.532 125.181 122.820 -0.285 0.000 2.486 4 A HA 0.770 5.090 4.320 0.000 0.000 0.300 4 A C -1.441 175.939 177.584 -0.339 0.000 1.048 4 A CA -0.816 51.102 52.037 -0.198 0.000 0.696 4 A CB 1.020 19.989 19.000 -0.052 0.000 1.278 4 A HN 0.745 nan 8.150 nan 0.000 0.405 5 F N 1.787 121.725 119.950 -0.020 0.000 2.332 5 F HA 0.459 4.986 4.527 0.000 0.000 0.368 5 F C 0.179 175.949 175.800 -0.050 0.000 1.110 5 F CA -0.718 57.266 58.000 -0.027 0.000 1.087 5 F CB 1.744 40.721 39.000 -0.038 0.000 1.235 5 F HN 0.232 nan 8.300 nan 0.000 0.470 6 V N 5.305 125.268 119.914 0.081 0.000 2.406 6 V HA 0.189 4.309 4.120 0.000 0.000 0.272 6 V C -0.096 175.983 176.094 -0.026 0.000 1.043 6 V CA -0.527 61.781 62.300 0.013 0.000 0.915 6 V CB 0.905 32.731 31.823 0.005 0.000 0.988 6 V HN 0.389 nan 8.190 nan 0.000 0.466 7 L N 7.159 128.282 121.223 -0.166 0.000 2.257 7 L HA 0.524 4.864 4.340 0.000 0.000 0.290 7 L C -0.235 176.484 176.870 -0.251 0.000 1.044 7 L CA 0.169 54.783 54.840 -0.376 0.000 0.810 7 L CB 0.933 42.421 42.059 -0.951 0.000 1.193 7 L HN 0.471 nan 8.230 nan 0.000 0.425 8 I N 3.700 124.308 120.570 0.063 0.000 2.410 8 I HA 0.416 4.586 4.170 0.000 0.000 0.286 8 I C 0.170 176.489 176.117 0.338 0.000 1.009 8 I CA -0.505 60.918 61.300 0.204 0.000 1.111 8 I CB 1.441 39.507 38.000 0.109 0.000 1.262 8 I HN 0.441 nan 8.210 nan 0.000 0.443 9 R N 8.047 128.749 120.500 0.336 0.000 2.198 9 R HA 0.486 4.827 4.340 0.000 0.000 0.339 9 R C -2.611 173.738 176.300 0.082 0.000 1.020 9 R CA -1.397 54.782 56.100 0.133 0.000 0.864 9 R CB 0.952 31.238 30.300 -0.023 0.000 1.105 9 R HN 0.283 nan 8.270 nan 0.000 0.463 10 P HA 0.239 nan 4.420 nan 0.000 0.285 10 P C -1.267 176.047 177.300 0.023 0.000 1.285 10 P CA -0.865 62.260 63.100 0.042 0.000 0.854 10 P CB 1.072 32.797 31.700 0.043 0.000 1.180 11 R N 0.040 120.551 120.500 0.018 0.000 2.623 11 R HA 0.153 4.493 4.340 0.000 0.000 0.271 11 R C 1.814 178.120 176.300 0.010 0.000 1.043 11 R CA 0.616 56.722 56.100 0.010 0.000 1.083 11 R CB -0.154 30.151 30.300 0.009 0.000 0.974 11 R HN 0.698 nan 8.270 nan 0.000 0.436 12 G N 3.291 112.095 108.800 0.006 0.000 2.503 12 G HA2 -0.378 3.583 3.960 0.000 0.000 0.221 12 G HA3 -0.378 3.583 3.960 0.000 0.000 0.221 12 G C 1.055 175.960 174.900 0.009 0.000 1.131 12 G CA 1.191 46.294 45.100 0.007 0.000 0.756 12 G HN 0.821 nan 8.290 nan 0.000 0.572 13 N N 0.164 118.869 118.700 0.008 0.000 2.300 13 N HA -0.022 4.718 4.740 0.000 0.000 0.179 13 N C 1.913 177.429 175.510 0.010 0.000 1.016 13 N CA 0.588 53.643 53.050 0.008 0.000 0.876 13 N CB -0.436 38.055 38.487 0.006 0.000 0.979 13 N HN 0.106 nan 8.380 nan 0.000 0.432 14 R N 0.654 121.160 120.500 0.011 0.000 2.235 14 R HA 0.107 4.447 4.340 0.000 0.000 0.213 14 R C 1.715 178.025 176.300 0.016 0.000 1.059 14 R CA 0.152 56.259 56.100 0.013 0.000 0.997 14 R CB -0.773 29.535 30.300 0.014 0.000 0.884 14 R HN 0.215 nan 8.270 nan 0.000 0.462 15 V N 1.227 121.152 119.914 0.019 0.000 2.218 15 V HA -0.344 3.776 4.120 0.000 0.000 0.251 15 V C 2.550 178.656 176.094 0.021 0.000 1.057 15 V CA 2.183 64.498 62.300 0.024 0.000 1.022 15 V CB -0.664 31.175 31.823 0.026 0.000 0.645 15 V HN 0.361 nan 8.190 nan 0.000 0.451 16 Q N -0.826 118.983 119.800 0.016 0.000 2.226 16 Q HA -0.194 4.147 4.340 0.000 0.000 0.204 16 Q C 2.193 178.197 176.000 0.007 0.000 0.975 16 Q CA 1.633 57.443 55.803 0.011 0.000 0.866 16 Q CB -0.152 28.592 28.738 0.009 0.000 0.915 16 Q HN 0.708 nan 8.270 nan 0.000 0.440 17 A N 0.558 123.383 122.820 0.008 0.000 1.840 17 A HA -0.114 4.206 4.320 0.000 0.000 0.214 17 A C 2.000 179.588 177.584 0.006 0.000 1.198 17 A CA 0.719 52.760 52.037 0.006 0.000 0.608 17 A CB -0.780 18.224 19.000 0.006 0.000 0.839 17 A HN 0.389 nan 8.150 nan 0.000 0.443 18 L N -0.255 120.975 121.223 0.012 0.000 2.129 18 L HA -0.194 4.146 4.340 0.000 0.000 0.212 18 L C 2.738 179.616 176.870 0.013 0.000 1.087 18 L CA 1.077 55.926 54.840 0.015 0.000 0.757 18 L CB -0.625 41.448 42.059 0.023 0.000 0.896 18 L HN 0.543 nan 8.230 nan 0.000 0.434 19 G N -0.662 108.145 108.800 0.013 0.000 2.418 19 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 19 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 19 G C 1.413 176.308 174.900 -0.009 0.000 1.158 19 G CA 0.637 45.740 45.100 0.005 0.000 0.771 19 G HN 0.425 nan 8.290 nan 0.000 0.545 20 E N 0.265 120.460 120.200 -0.009 0.000 2.208 20 E HA 0.126 4.476 4.350 0.000 0.000 0.193 20 E C 2.755 179.348 176.600 -0.012 0.000 0.988 20 E CA 0.553 56.944 56.400 -0.015 0.000 0.828 20 E CB -0.040 29.653 29.700 -0.012 0.000 0.763 20 E HN 0.429 nan 8.360 nan 0.000 0.478 21 A N 0.900 123.717 122.820 -0.005 0.000 2.016 21 A HA -0.076 4.245 4.320 0.000 0.000 0.217 21 A C 1.991 179.573 177.584 -0.003 0.000 1.162 21 A CA 0.563 52.598 52.037 -0.003 0.000 0.662 21 A CB -0.090 18.911 19.000 0.002 0.000 0.812 21 A HN 0.081 nan 8.150 nan 0.000 0.450 22 I N 0.149 120.717 120.570 -0.002 0.000 2.233 22 I HA -0.171 4.000 4.170 0.000 0.000 0.243 22 I C 2.917 179.026 176.117 -0.013 0.000 1.093 22 I CA 1.350 62.649 61.300 -0.002 0.000 1.380 22 I CB -1.663 36.340 38.000 0.006 0.000 1.067 22 I HN 0.335 nan 8.210 nan 0.000 0.413 23 A N 0.474 123.280 122.820 -0.023 0.000 1.986 23 A HA -0.179 4.141 4.320 0.000 0.000 0.220 23 A C 1.788 179.355 177.584 -0.028 0.000 1.171 23 A CA 1.484 53.500 52.037 -0.035 0.000 0.640 23 A CB -0.423 18.548 19.000 -0.048 0.000 0.811 23 A HN 0.395 nan 8.150 nan 0.000 0.451 24 E N -0.402 119.786 120.200 -0.020 0.000 2.403 24 E HA 0.238 4.589 4.350 0.000 0.000 0.188 24 E C -0.309 176.282 176.600 -0.014 0.000 1.056 24 E CA -0.088 56.302 56.400 -0.017 0.000 0.892 24 E CB -0.184 29.508 29.700 -0.014 0.000 1.049 24 E HN 0.602 nan 8.360 nan 0.000 0.465 25 L N 1.216 122.431 121.223 -0.014 0.000 2.371 25 L HA 0.171 4.511 4.340 0.000 0.000 0.272 25 L C -1.200 175.662 176.870 -0.015 0.000 1.124 25 L CA -1.681 53.153 54.840 -0.012 0.000 0.816 25 L CB 0.479 42.533 42.059 -0.009 0.000 1.129 25 L HN -0.185 nan 8.230 nan 0.000 0.448 26 P HA -0.139 nan 4.420 nan 0.000 0.220 26 P C 0.683 177.972 177.300 -0.018 0.000 1.148 26 P CA 1.060 64.151 63.100 -0.015 0.000 0.803 26 P CB 0.251 31.944 31.700 -0.012 0.000 0.782 27 Q N -1.465 118.323 119.800 -0.019 0.000 2.319 27 Q HA 0.106 4.447 4.340 0.000 0.000 0.202 27 Q C 0.039 176.020 176.000 -0.031 0.000 0.896 27 Q CA 0.188 55.976 55.803 -0.025 0.000 0.942 27 Q CB 0.080 28.803 28.738 -0.024 0.000 1.083 27 Q HN 0.051 nan 8.270 nan 0.000 0.510 28 V N 1.404 121.302 119.914 -0.027 0.000 2.353 28 V HA 0.307 4.428 4.120 0.000 0.000 0.264 28 V C 0.836 176.911 176.094 -0.031 0.000 1.049 28 V CA 0.117 62.399 62.300 -0.029 0.000 0.896 28 V CB 0.632 32.441 31.823 -0.023 0.000 1.025 28 V HN 0.289 nan 8.190 nan 0.000 0.475 29 A N 4.489 127.290 122.820 -0.032 0.000 1.935 29 A HA 0.164 4.484 4.320 0.000 0.000 0.214 29 A C 0.817 178.389 177.584 -0.019 0.000 1.178 29 A CA 0.726 52.747 52.037 -0.026 0.000 0.640 29 A CB 0.141 19.125 19.000 -0.027 0.000 0.825 29 A HN 0.738 nan 8.150 nan 0.000 0.447 30 E N -1.779 118.419 120.200 -0.003 0.000 2.331 30 E HA 0.527 4.877 4.350 0.000 0.000 0.275 30 E C -1.947 174.650 176.600 -0.005 0.000 0.895 30 E CA -0.452 55.948 56.400 -0.000 0.000 0.753 30 E CB 2.750 32.571 29.700 0.202 0.000 1.216 30 E HN 0.122 nan 8.360 nan 0.000 0.434 31 V N 3.577 123.364 119.914 -0.211 0.000 2.817 31 V HA 0.549 4.669 4.120 0.000 0.000 0.303 31 V C -2.141 173.776 176.094 -0.295 0.000 1.151 31 V CA -0.353 61.889 62.300 -0.098 0.000 0.929 31 V CB 1.110 32.903 31.823 -0.050 0.000 1.030 31 V HN 0.684 nan 8.190 nan 0.000 0.427 32 Y N 2.728 123.048 120.300 0.032 0.000 2.545 32 Y HA 0.617 5.167 4.550 0.000 0.000 0.348 32 Y C 0.459 176.380 175.900 0.037 0.000 1.002 32 Y CA -0.722 57.398 58.100 0.033 0.000 1.039 32 Y CB 2.545 41.027 38.460 0.038 0.000 1.271 32 Y HN 0.545 nan 8.280 nan 0.000 0.467 33 S N 1.974 117.788 115.700 0.191 0.000 2.489 33 S HA 0.617 5.088 4.470 0.000 0.000 0.277 33 S C -0.733 173.950 174.600 0.138 0.000 1.230 33 S CA -0.630 57.649 58.200 0.131 0.000 1.053 33 S CB -0.031 63.221 63.200 0.086 0.000 0.955 33 S HN 0.496 nan 8.310 nan 0.000 0.488 34 V N 2.170 122.150 119.914 0.110 0.000 3.001 34 V HA 0.824 4.945 4.120 0.000 0.000 0.314 34 V C 0.225 176.354 176.094 0.060 0.000 1.099 34 V CA -1.080 61.267 62.300 0.079 0.000 0.989 34 V CB 1.263 33.127 31.823 0.069 0.000 1.040 34 V HN 0.792 nan 8.190 nan 0.000 0.434 35 T N -0.088 114.489 114.554 0.039 0.000 2.898 35 T HA 0.729 5.079 4.350 0.000 0.000 0.301 35 T C 0.605 175.327 174.700 0.035 0.000 1.049 35 T CA 0.582 62.700 62.100 0.029 0.000 1.095 35 T CB 0.687 69.564 68.868 0.015 0.000 0.976 35 T HN 2.784 nan 8.240 nan 0.000 0.539 36 G N 2.369 111.185 108.800 0.028 0.000 2.409 36 G HA2 0.034 3.995 3.960 0.000 0.000 0.421 36 G HA3 0.034 3.995 3.960 0.000 0.000 0.421 36 G C -2.173 172.738 174.900 0.018 0.000 1.259 36 G CA -0.352 44.766 45.100 0.030 0.000 1.011 36 G HN 0.698 nan 8.290 nan 0.000 0.497 37 P HA 0.173 nan 4.420 nan 0.000 0.241 37 P C -0.348 176.791 177.300 -0.269 0.000 1.191 37 P CA 0.976 64.011 63.100 -0.108 0.000 0.771 37 P CB 0.050 31.693 31.700 -0.095 0.000 0.929 38 Y N -0.262 120.046 120.300 0.012 0.000 2.425 38 Y HA 0.223 4.774 4.550 0.001 0.000 0.344 38 Y C 1.338 177.254 175.900 0.025 0.000 0.969 38 Y CA -0.624 57.489 58.100 0.020 0.000 1.052 38 Y CB 1.792 40.267 38.460 0.025 0.000 1.215 38 Y HN -0.264 nan 8.280 nan 0.000 0.451 39 D N 2.157 122.660 120.400 0.172 0.000 2.216 39 D HA 0.085 4.726 4.640 0.000 0.000 0.208 39 D C -0.114 176.261 176.300 0.125 0.000 0.960 39 D CA 1.034 55.100 54.000 0.111 0.000 0.861 39 D CB 0.738 41.581 40.800 0.071 0.000 0.985 39 D HN 0.305 nan 8.370 nan 0.000 0.493 40 L N 1.276 122.586 121.223 0.146 0.000 2.334 40 L HA 0.408 4.748 4.340 0.000 0.000 0.276 40 L C -0.574 176.375 176.870 0.131 0.000 1.014 40 L CA -0.789 54.129 54.840 0.129 0.000 0.815 40 L CB 2.788 44.907 42.059 0.100 0.000 1.268 40 L HN -0.321 nan 8.230 nan 0.000 0.428 41 V N 1.770 121.772 119.914 0.146 0.000 2.448 41 V HA 0.680 4.800 4.120 0.000 0.000 0.295 41 V C -0.020 176.173 176.094 0.164 0.000 1.025 41 V CA -0.597 61.789 62.300 0.144 0.000 0.859 41 V CB 1.655 33.570 31.823 0.155 0.000 0.988 41 V HN 0.830 nan 8.190 nan 0.000 0.431 42 A N 4.978 127.866 122.820 0.113 0.000 2.273 42 A HA 0.752 5.072 4.320 0.000 0.000 0.315 42 A C -0.835 176.782 177.584 0.056 0.000 1.256 42 A CA -0.504 51.582 52.037 0.081 0.000 0.851 42 A CB 0.784 19.805 19.000 0.036 0.000 1.172 42 A HN 0.811 nan 8.150 nan 0.000 0.508 43 L N 4.636 125.891 121.223 0.053 0.000 2.342 43 L HA 0.452 4.792 4.340 0.000 0.000 0.285 43 L C -0.430 176.380 176.870 -0.100 0.000 1.095 43 L CA 0.364 55.160 54.840 -0.074 0.000 0.843 43 L CB 0.641 42.691 42.059 -0.015 0.000 1.201 43 L HN 0.427 nan 8.230 nan 0.000 0.445 44 V N 5.734 125.555 119.914 -0.155 0.000 2.612 44 V HA 0.663 4.783 4.120 0.000 0.000 0.301 44 V C -0.026 175.990 176.094 -0.129 0.000 1.046 44 V CA -0.894 61.340 62.300 -0.109 0.000 0.946 44 V CB 1.699 33.474 31.823 -0.079 0.000 1.003 44 V HN 0.576 nan 8.190 nan 0.000 0.459 45 R N 4.372 124.821 120.500 -0.085 0.000 2.476 45 R HA 0.661 5.001 4.340 0.000 0.000 0.305 45 R C -1.335 174.935 176.300 -0.051 0.000 0.965 45 R CA -0.461 55.594 56.100 -0.074 0.000 0.867 45 R CB 1.707 31.970 30.300 -0.061 0.000 1.176 45 R HN 0.588 nan 8.270 nan 0.000 0.447 46 L N 2.079 123.275 121.223 -0.046 0.000 2.333 46 L HA 0.444 4.784 4.340 0.000 0.000 0.269 46 L C 1.381 178.238 176.870 -0.022 0.000 1.010 46 L CA -0.803 54.019 54.840 -0.030 0.000 0.818 46 L CB 1.841 43.885 42.059 -0.025 0.000 1.306 46 L HN 0.432 nan 8.230 nan 0.000 0.430 47 K N 0.944 121.334 120.400 -0.016 0.000 2.044 47 K HA -0.011 4.310 4.320 0.000 0.000 0.204 47 K C -0.011 176.584 176.600 -0.009 0.000 1.049 47 K CA 1.390 57.670 56.287 -0.012 0.000 0.945 47 K CB 0.209 32.702 32.500 -0.010 0.000 0.724 47 K HN 0.765 nan 8.250 nan 0.000 0.440 48 D N -2.150 118.246 120.400 -0.007 0.000 2.798 48 D HA 0.117 4.757 4.640 0.000 0.000 0.308 48 D C 0.658 176.957 176.300 -0.000 0.000 1.187 48 D CA -0.569 53.429 54.000 -0.002 0.000 1.033 48 D CB 0.610 41.409 40.800 -0.002 0.000 1.445 48 D HN -0.212 nan 8.370 nan 0.000 0.550 49 V N -0.252 119.665 119.914 0.004 0.000 2.488 49 V HA -0.121 3.999 4.120 0.000 0.000 0.246 49 V C 1.805 177.902 176.094 0.005 0.000 1.046 49 V CA 1.648 63.953 62.300 0.008 0.000 1.053 49 V CB -0.867 30.964 31.823 0.013 0.000 0.679 49 V HN 0.484 nan 8.190 nan 0.000 0.458 50 E N 0.275 120.477 120.200 0.002 0.000 2.267 50 E HA -0.230 4.120 4.350 0.000 0.000 0.197 50 E C 2.044 178.644 176.600 0.000 0.000 0.998 50 E CA 0.912 57.312 56.400 0.001 0.000 0.830 50 E CB -0.228 29.472 29.700 0.000 0.000 0.751 50 E HN 0.627 nan 8.360 nan 0.000 0.491 51 E N 0.085 120.284 120.200 -0.002 0.000 2.516 51 E HA -0.072 4.278 4.350 0.000 0.000 0.199 51 E C 1.405 178.002 176.600 -0.004 0.000 1.069 51 E CA -0.034 56.364 56.400 -0.004 0.000 0.876 51 E CB 0.016 29.712 29.700 -0.008 0.000 0.843 51 E HN 0.320 nan 8.360 nan 0.000 0.530 52 L N 0.246 121.468 121.223 -0.001 0.000 2.109 52 L HA -0.159 4.181 4.340 0.000 0.000 0.207 52 L C 2.084 178.956 176.870 0.002 0.000 1.086 52 L CA 1.362 56.203 54.840 0.001 0.000 0.760 52 L CB -0.145 41.918 42.059 0.006 0.000 0.910 52 L HN 0.191 nan 8.230 nan 0.000 0.437 53 D N -0.129 120.273 120.400 0.003 0.000 2.123 53 D HA -0.247 4.393 4.640 0.000 0.000 0.196 53 D C 1.635 177.936 176.300 0.003 0.000 0.992 53 D CA 1.502 55.504 54.000 0.004 0.000 0.833 53 D CB 0.178 40.980 40.800 0.004 0.000 0.954 53 D HN 0.247 nan 8.370 nan 0.000 0.455 54 D N -0.364 120.036 120.400 0.000 0.000 2.144 54 D HA -0.113 4.527 4.640 0.000 0.000 0.200 54 D C 2.037 178.336 176.300 -0.002 0.000 0.978 54 D CA 0.556 54.555 54.000 -0.001 0.000 0.833 54 D CB -0.256 40.542 40.800 -0.003 0.000 0.961 54 D HN 0.208 nan 8.370 nan 0.000 0.470 55 V N -0.082 119.830 119.914 -0.003 0.000 2.878 55 V HA -0.050 4.071 4.120 0.000 0.000 0.250 55 V C 1.812 177.907 176.094 0.001 0.000 1.075 55 V CA 0.677 62.975 62.300 -0.004 0.000 1.096 55 V CB 0.464 32.281 31.823 -0.010 0.000 0.724 55 V HN -0.051 nan 8.190 nan 0.000 0.467 56 V N -0.623 119.293 119.914 0.003 0.000 2.695 56 V HA -0.046 4.074 4.120 0.000 0.000 0.230 56 V C 2.472 178.573 176.094 0.011 0.000 1.110 56 V CA 1.993 64.298 62.300 0.008 0.000 1.159 56 V CB -0.305 31.524 31.823 0.010 0.000 0.875 56 V HN 0.499 nan 8.190 nan 0.000 0.502 57 T N -0.203 114.357 114.554 0.010 0.000 2.595 57 T HA -0.254 4.096 4.350 0.000 0.000 0.264 57 T C 1.673 176.378 174.700 0.009 0.000 1.058 57 T CA 1.687 63.793 62.100 0.011 0.000 1.166 57 T CB -0.266 68.608 68.868 0.010 0.000 0.863 57 T HN 0.234 nan 8.240 nan 0.000 0.415 58 Q N 0.426 120.230 119.800 0.007 0.000 2.322 58 Q HA 0.332 4.672 4.340 0.000 0.000 0.203 58 Q C 1.279 177.282 176.000 0.004 0.000 0.923 58 Q CA 0.160 55.966 55.803 0.005 0.000 0.949 58 Q CB 0.044 28.784 28.738 0.003 0.000 1.039 58 Q HN 0.588 nan 8.270 nan 0.000 0.496 59 G N -1.115 107.689 108.800 0.006 0.000 2.474 59 G HA2 0.089 4.050 3.960 0.000 0.000 0.205 59 G HA3 0.089 4.050 3.960 0.000 0.000 0.205 59 G C 0.922 175.827 174.900 0.008 0.000 1.934 59 G CA -0.181 44.922 45.100 0.005 0.000 0.713 59 G HN 0.213 nan 8.290 nan 0.000 0.773 60 I N 1.147 121.723 120.570 0.010 0.000 2.163 60 I HA -0.141 4.030 4.170 0.000 0.000 0.243 60 I C 2.637 178.765 176.117 0.019 0.000 1.085 60 I CA 1.092 62.401 61.300 0.016 0.000 1.347 60 I CB -0.175 37.837 38.000 0.019 0.000 1.044 60 I HN 0.093 nan 8.210 nan 0.000 0.408 61 L N 0.229 121.463 121.223 0.019 0.000 2.291 61 L HA -0.123 4.217 4.340 0.000 0.000 0.214 61 L C 2.738 179.618 176.870 0.017 0.000 1.120 61 L CA 1.088 55.941 54.840 0.022 0.000 0.799 61 L CB -0.578 41.494 42.059 0.022 0.000 0.925 61 L HN 0.388 nan 8.230 nan 0.000 0.446 62 S N 0.380 116.089 115.700 0.014 0.000 2.368 62 S HA -0.098 4.373 4.470 0.000 0.000 0.225 62 S C 1.036 175.643 174.600 0.011 0.000 1.030 62 S CA 0.220 58.426 58.200 0.011 0.000 0.999 62 S CB -0.747 62.458 63.200 0.008 0.000 0.844 62 S HN 0.254 nan 8.310 nan 0.000 0.459 63 L N 2.142 123.373 121.223 0.012 0.000 2.483 63 L HA 0.263 4.603 4.340 0.000 0.000 0.276 63 L C 0.567 177.445 176.870 0.014 0.000 1.213 63 L CA -0.315 54.532 54.840 0.012 0.000 0.843 63 L CB -0.064 42.003 42.059 0.013 0.000 1.107 63 L HN 0.332 nan 8.230 nan 0.000 0.487 64 E N 1.697 121.904 120.200 0.012 0.000 2.344 64 E HA 0.334 4.684 4.350 0.000 0.000 0.270 64 E C 0.783 177.392 176.600 0.014 0.000 1.021 64 E CA 0.516 56.923 56.400 0.012 0.000 0.887 64 E CB 0.841 30.546 29.700 0.009 0.000 0.997 64 E HN 0.693 nan 8.360 nan 0.000 0.429 65 G N 2.605 111.414 108.800 0.015 0.000 2.176 65 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 65 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 65 G C 0.010 174.924 174.900 0.023 0.000 0.986 65 G CA -0.028 45.082 45.100 0.017 0.000 0.643 65 G HN 1.234 nan 8.290 nan 0.000 0.522 66 V N -1.011 118.919 119.914 0.027 0.000 2.408 66 V HA 0.660 4.780 4.120 0.000 0.000 0.267 66 V C 1.107 177.224 176.094 0.039 0.000 1.047 66 V CA 0.209 62.532 62.300 0.038 0.000 0.937 66 V CB 1.199 33.047 31.823 0.041 0.000 0.999 66 V HN 0.394 nan 8.190 nan 0.000 0.472 67 E N 4.022 124.247 120.200 0.043 0.000 2.045 67 E HA 0.175 4.525 4.350 0.000 0.000 0.190 67 E C 0.316 176.948 176.600 0.054 0.000 0.968 67 E CA 0.374 56.796 56.400 0.036 0.000 0.813 67 E CB 0.287 29.999 29.700 0.021 0.000 0.780 67 E HN 0.635 nan 8.360 nan 0.000 0.455 68 R N 0.328 120.880 120.500 0.086 0.000 2.795 68 R HA 0.485 4.825 4.340 0.000 0.000 0.275 68 R C -0.831 175.582 176.300 0.190 0.000 0.981 68 R CA -0.353 55.827 56.100 0.133 0.000 0.917 68 R CB 2.196 32.585 30.300 0.149 0.000 1.202 68 R HN -0.036 nan 8.270 nan 0.000 0.469 69 T N 0.762 115.410 114.554 0.157 0.000 2.916 69 T HA 0.299 4.649 4.350 0.000 0.000 0.298 69 T C -1.486 173.245 174.700 0.051 0.000 1.031 69 T CA -0.494 61.665 62.100 0.098 0.000 0.993 69 T CB 1.366 70.267 68.868 0.054 0.000 1.045 69 T HN 0.562 nan 8.240 nan 0.000 0.454 70 E N 2.544 122.690 120.200 -0.090 0.000 2.244 70 E HA 0.429 4.780 4.350 0.000 0.000 0.260 70 E C -1.113 175.419 176.600 -0.113 0.000 0.884 70 E CA -0.575 55.758 56.400 -0.112 0.000 0.777 70 E CB 1.182 30.784 29.700 -0.164 0.000 1.197 70 E HN 0.503 nan 8.360 nan 0.000 0.416 71 T N 4.600 119.135 114.554 -0.031 0.000 2.733 71 T HA 0.279 4.630 4.350 0.000 0.000 0.294 71 T C -0.433 174.290 174.700 0.038 0.000 0.956 71 T CA -0.568 61.535 62.100 0.006 0.000 0.987 71 T CB 0.256 69.136 68.868 0.020 0.000 0.920 71 T HN 0.231 nan 8.240 nan 0.000 0.470 72 L N 4.458 125.727 121.223 0.077 0.000 2.288 72 L HA 0.412 4.752 4.340 0.000 0.000 0.283 72 L C -0.080 176.909 176.870 0.198 0.000 1.072 72 L CA -0.344 54.570 54.840 0.123 0.000 0.862 72 L CB 0.283 42.400 42.059 0.096 0.000 1.245 72 L HN 0.582 nan 8.230 nan 0.000 0.432 73 L N 3.211 124.526 121.223 0.153 0.000 2.281 73 L HA 0.603 4.944 4.340 0.000 0.000 0.285 73 L C 0.568 177.537 176.870 0.165 0.000 1.074 73 L CA -0.283 54.643 54.840 0.143 0.000 0.817 73 L CB 0.960 43.092 42.059 0.120 0.000 1.168 73 L HN 0.696 nan 8.230 nan 0.000 0.434 74 A N 5.030 127.916 122.820 0.110 0.000 2.396 74 A HA 0.273 4.593 4.320 0.000 0.000 0.279 74 A C 0.185 177.789 177.584 0.035 0.000 1.165 74 A CA -0.260 51.792 52.037 0.024 0.000 0.824 74 A CB -0.235 18.795 19.000 0.050 0.000 1.100 74 A HN 0.871 nan 8.150 nan 0.000 0.516 75 F N 1.365 121.337 119.950 0.038 0.000 2.717 75 F HA 0.430 4.957 4.527 0.000 0.000 0.297 75 F C 0.617 176.399 175.800 -0.030 0.000 1.113 75 F CA -0.352 57.650 58.000 0.004 0.000 1.319 75 F CB 0.187 39.192 39.000 0.009 0.000 1.097 75 F HN 0.494 nan 8.300 nan 0.000 0.595 76 R N 1.287 121.626 120.500 -0.268 0.000 2.621 76 R HA 0.764 5.105 4.340 0.000 0.000 0.284 76 R C -1.397 174.688 176.300 -0.359 0.000 0.998 76 R CA -0.674 55.277 56.100 -0.248 0.000 0.895 76 R CB 1.836 31.980 30.300 -0.260 0.000 1.195 76 R HN 0.176 nan 8.270 nan 0.000 0.450 77 A N 3.103 125.729 122.820 -0.324 0.000 2.294 77 A HA 0.588 4.909 4.320 0.000 0.000 0.330 77 A C -1.565 175.745 177.584 -0.456 0.000 1.133 77 A CA -0.498 51.391 52.037 -0.247 0.000 0.836 77 A CB 0.702 19.641 19.000 -0.100 0.000 1.190 77 A HN 0.707 nan 8.150 nan 0.000 0.492 78 Y N 1.778 122.067 120.300 -0.017 0.000 2.426 78 Y HA 0.406 4.956 4.550 0.000 0.000 0.325 78 Y C -1.601 174.296 175.900 -0.006 0.000 0.989 78 Y CA -1.627 56.466 58.100 -0.012 0.000 1.284 78 Y CB 0.676 39.125 38.460 -0.018 0.000 1.104 78 Y HN 0.610 nan 8.280 nan 0.000 0.481 79 P HA 0.556 nan 4.420 nan 0.000 0.272 79 P C -0.404 176.934 177.300 0.063 0.000 1.240 79 P CA -0.307 62.829 63.100 0.059 0.000 0.791 79 P CB 1.212 32.930 31.700 0.031 0.000 0.978 80 R N 0.000 120.525 120.500 0.042 0.000 2.786 80 R HA 0.000 4.340 4.340 0.000 0.000 0.208 80 R CA 0.000 56.119 56.100 0.031 0.000 0.921 80 R CB 0.000 30.319 30.300 0.031 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535