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 3fb9_1_B DATA FIRST_RESID -1 DATA SEQUENCE QGMSDAFTDV AKMKKIKEEI KAHEGQVVEM TLEXXXXXXK NRLGKLIEVY DATA SEQUENCE PSLFIVEFGD VEGDKQVNVY VESFTYSDIL TEKNLIHYLD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.002 176.000 0.004 0.000 1.003 -1 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 -1 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 0 G N 1.524 110.331 108.800 0.011 0.000 2.605 0 G HA2 0.714 4.676 3.960 0.003 0.000 0.296 0 G HA3 0.714 4.676 3.960 0.003 0.000 0.296 0 G C -0.304 174.610 174.900 0.025 0.000 1.304 0 G CA -1.019 44.088 45.100 0.011 0.000 0.941 0 G HN 0.439 nan 8.290 nan 0.000 0.475 1 M N 1.483 121.093 119.600 0.018 0.000 2.235 1 M HA 0.139 4.621 4.480 0.003 0.000 0.336 1 M C 1.284 177.680 176.300 0.159 0.000 1.146 1 M CA -0.090 55.247 55.300 0.062 0.000 1.018 1 M CB 0.051 32.666 32.600 0.024 0.000 1.694 1 M HN 0.618 nan 8.290 nan 0.000 0.451 2 S N 0.816 116.661 115.700 0.241 0.000 2.606 2 S HA 0.044 4.516 4.470 0.003 0.000 0.257 2 S C 0.748 175.433 174.600 0.141 0.000 1.327 2 S CA -0.035 58.262 58.200 0.163 0.000 0.984 2 S CB 0.446 63.728 63.200 0.135 0.000 0.941 2 S HN 0.842 nan 8.310 nan 0.000 0.576 3 D N 1.003 121.439 120.400 0.059 0.000 2.220 3 D HA -0.221 4.421 4.640 0.003 0.000 0.198 3 D C 1.758 178.033 176.300 -0.042 0.000 1.001 3 D CA 1.682 55.691 54.000 0.015 0.000 0.875 3 D CB -0.767 40.030 40.800 -0.005 0.000 0.921 3 D HN 0.687 nan 8.370 nan 0.000 0.454 4 A N -0.570 122.178 122.820 -0.121 0.000 2.070 4 A HA -0.020 4.302 4.320 0.003 0.000 0.220 4 A C 1.392 178.635 177.584 -0.568 0.000 1.159 4 A CA 0.847 52.648 52.037 -0.392 0.000 0.656 4 A CB -0.723 17.926 19.000 -0.584 0.000 0.800 4 A HN 0.338 nan 8.150 nan 0.000 0.453 5 F N -0.741 119.213 119.950 0.007 0.000 2.639 5 F HA 0.213 4.742 4.527 0.003 0.000 0.302 5 F C 1.254 177.061 175.800 0.012 0.000 1.097 5 F CA -0.074 57.932 58.000 0.011 0.000 1.294 5 F CB -0.188 38.819 39.000 0.010 0.000 1.027 5 F HN -0.015 nan 8.300 nan 0.000 0.550 6 T N -0.061 114.552 114.554 0.098 0.000 2.900 6 T HA -0.036 4.316 4.350 0.003 0.000 0.307 6 T C 1.307 176.040 174.700 0.056 0.000 1.065 6 T CA -0.097 62.044 62.100 0.069 0.000 1.105 6 T CB 0.623 69.513 68.868 0.036 0.000 0.979 6 T HN 0.107 nan 8.240 nan 0.000 0.544 7 D N 2.105 122.538 120.400 0.056 0.000 2.133 7 D HA -0.116 4.526 4.640 0.003 0.000 0.195 7 D C 2.158 178.477 176.300 0.032 0.000 0.997 7 D CA 1.226 55.257 54.000 0.051 0.000 0.840 7 D CB -0.331 40.499 40.800 0.050 0.000 0.947 7 D HN 0.416 nan 8.370 nan 0.000 0.452 8 V N 0.926 120.852 119.914 0.020 0.000 2.427 8 V HA -0.182 3.940 4.120 0.003 0.000 0.248 8 V C 2.470 178.557 176.094 -0.011 0.000 1.051 8 V CA 1.667 63.970 62.300 0.005 0.000 1.048 8 V CB -0.944 30.881 31.823 0.003 0.000 0.666 8 V HN 0.178 nan 8.190 nan 0.000 0.456 9 A N -0.100 122.709 122.820 -0.019 0.000 1.898 9 A HA -0.180 4.142 4.320 0.003 0.000 0.216 9 A C 2.359 179.910 177.584 -0.055 0.000 1.181 9 A CA 1.778 53.786 52.037 -0.049 0.000 0.620 9 A CB -0.383 18.572 19.000 -0.074 0.000 0.819 9 A HN 0.512 nan 8.150 nan 0.000 0.442 10 K N -1.600 118.783 120.400 -0.030 0.000 2.062 10 K HA -0.087 4.235 4.320 0.003 0.000 0.205 10 K C 2.056 178.659 176.600 0.005 0.000 1.051 10 K CA 1.529 57.809 56.287 -0.012 0.000 0.941 10 K CB -0.245 32.282 32.500 0.045 0.000 0.719 10 K HN 0.432 nan 8.250 nan 0.000 0.440 11 M N 1.990 121.598 119.600 0.013 0.000 2.132 11 M HA -0.152 4.330 4.480 0.003 0.000 0.263 11 M C 1.974 178.251 176.300 -0.039 0.000 1.065 11 M CA 1.655 56.963 55.300 0.012 0.000 1.122 11 M CB -0.185 32.429 32.600 0.024 0.000 1.365 11 M HN -0.060 nan 8.290 nan 0.000 0.411 12 K N -0.373 119.998 120.400 -0.047 0.000 2.032 12 K HA -0.270 4.051 4.320 0.003 0.000 0.209 12 K C 2.113 178.663 176.600 -0.083 0.000 1.048 12 K CA 1.879 58.123 56.287 -0.071 0.000 0.927 12 K CB -0.223 32.241 32.500 -0.060 0.000 0.712 12 K HN 0.146 nan 8.250 nan 0.000 0.441 13 K N 1.244 121.602 120.400 -0.070 0.000 2.063 13 K HA -0.086 4.236 4.320 0.003 0.000 0.208 13 K C 1.864 178.425 176.600 -0.065 0.000 1.048 13 K CA 1.564 57.807 56.287 -0.073 0.000 0.928 13 K CB -0.313 32.146 32.500 -0.068 0.000 0.713 13 K HN 0.295 nan 8.250 nan 0.000 0.442 14 I N 0.519 121.074 120.570 -0.026 0.000 2.179 14 I HA -0.295 3.877 4.170 0.003 0.000 0.242 14 I C 2.156 178.247 176.117 -0.044 0.000 1.088 14 I CA 1.428 62.742 61.300 0.023 0.000 1.357 14 I CB -0.189 37.873 38.000 0.104 0.000 1.051 14 I HN 0.152 nan 8.210 nan 0.000 0.409 15 K N 0.515 120.821 120.400 -0.156 0.000 2.097 15 K HA -0.199 4.123 4.320 0.003 0.000 0.206 15 K C 2.016 178.499 176.600 -0.195 0.000 1.049 15 K CA 1.474 57.573 56.287 -0.313 0.000 0.933 15 K CB -0.144 32.099 32.500 -0.427 0.000 0.717 15 K HN 0.376 nan 8.250 nan 0.000 0.442 16 E N 0.759 120.864 120.200 -0.158 0.000 2.051 16 E HA -0.187 4.165 4.350 0.003 0.000 0.192 16 E C 1.957 178.447 176.600 -0.184 0.000 0.991 16 E CA 1.142 57.455 56.400 -0.145 0.000 0.799 16 E CB 0.072 29.697 29.700 -0.124 0.000 0.748 16 E HN 0.324 nan 8.360 nan 0.000 0.449 17 E N 0.397 120.457 120.200 -0.234 0.000 2.072 17 E HA -0.151 4.201 4.350 0.003 0.000 0.191 17 E C 2.153 178.433 176.600 -0.534 0.000 0.985 17 E CA 0.563 56.693 56.400 -0.449 0.000 0.801 17 E CB 0.070 29.443 29.700 -0.545 0.000 0.750 17 E HN 0.215 nan 8.360 nan 0.000 0.452 18 I N 1.429 121.834 120.570 -0.276 0.000 2.179 18 I HA -0.263 3.909 4.170 0.003 0.000 0.242 18 I C 2.484 178.536 176.117 -0.107 0.000 1.088 18 I CA 1.339 62.543 61.300 -0.159 0.000 1.357 18 I CB -0.721 37.196 38.000 -0.138 0.000 1.051 18 I HN 0.099 nan 8.210 nan 0.000 0.409 19 K N 1.160 121.503 120.400 -0.095 0.000 2.057 19 K HA -0.161 4.161 4.320 0.003 0.000 0.207 19 K C 2.125 178.676 176.600 -0.082 0.000 1.049 19 K CA 1.592 57.837 56.287 -0.070 0.000 0.931 19 K CB 0.022 32.481 32.500 -0.069 0.000 0.714 19 K HN 0.260 nan 8.250 nan 0.000 0.440 20 A N -0.053 122.698 122.820 -0.115 0.000 2.014 20 A HA -0.151 4.171 4.320 0.003 0.000 0.218 20 A C 1.719 179.270 177.584 -0.055 0.000 1.163 20 A CA 1.117 53.094 52.037 -0.099 0.000 0.652 20 A CB -0.541 18.380 19.000 -0.131 0.000 0.808 20 A HN 0.444 nan 8.150 nan 0.000 0.449 21 H N -0.415 118.536 119.070 -0.199 0.000 2.526 21 H HA 0.146 4.704 4.556 0.003 0.000 0.274 21 H C 0.173 175.456 175.328 -0.075 0.000 0.999 21 H CA -0.057 55.912 56.048 -0.132 0.000 1.157 21 H CB 0.053 29.750 29.762 -0.109 0.000 1.407 21 H HN 0.668 nan 8.280 nan 0.000 0.568 22 E N -0.241 119.919 120.200 -0.068 0.000 2.465 22 E HA 0.002 4.354 4.350 0.003 0.000 0.260 22 E C 0.926 177.448 176.600 -0.130 0.000 0.980 22 E CA 0.918 57.269 56.400 -0.083 0.000 0.927 22 E CB 0.210 29.863 29.700 -0.079 0.000 0.934 22 E HN 0.604 nan 8.360 nan 0.000 0.459 23 G N 3.263 111.992 108.800 -0.118 0.000 2.199 23 G HA2 -0.294 3.668 3.960 0.003 0.000 0.254 23 G HA3 -0.294 3.668 3.960 0.003 0.000 0.254 23 G C 0.186 174.987 174.900 -0.166 0.000 0.982 23 G CA 0.477 45.503 45.100 -0.123 0.000 0.632 23 G HN 0.578 nan 8.290 nan 0.000 0.529 24 Q N -0.604 119.031 119.800 -0.276 0.000 2.207 24 Q HA 0.691 5.033 4.340 0.003 0.000 0.237 24 Q C 0.014 175.917 176.000 -0.161 0.000 0.998 24 Q CA -0.910 54.673 55.803 -0.366 0.000 0.951 24 Q CB 2.147 30.332 28.738 -0.921 0.000 1.213 24 Q HN 0.151 nan 8.270 nan 0.000 0.499 25 V N 1.454 121.345 119.914 -0.039 0.000 2.607 25 V HA 0.303 4.425 4.120 0.003 0.000 0.289 25 V C -0.061 176.135 176.094 0.169 0.000 1.053 25 V CA -0.410 61.923 62.300 0.056 0.000 0.996 25 V CB 1.182 33.023 31.823 0.031 0.000 0.995 25 V HN 0.563 nan 8.190 nan 0.000 0.476 26 V N 1.755 121.707 119.914 0.063 0.000 2.769 26 V HA 0.695 4.817 4.120 0.003 0.000 0.312 26 V C -0.479 175.611 176.094 -0.006 0.000 1.061 26 V CA -0.836 61.452 62.300 -0.020 0.000 0.931 26 V CB 1.846 33.627 31.823 -0.071 0.000 1.010 26 V HN 0.919 nan 8.190 nan 0.000 0.433 27 E N 3.575 123.756 120.200 -0.032 0.000 2.175 27 E HA 0.676 5.028 4.350 0.003 0.000 0.278 27 E C -1.008 175.600 176.600 0.013 0.000 0.969 27 E CA -0.709 55.714 56.400 0.038 0.000 0.796 27 E CB 1.488 31.234 29.700 0.075 0.000 1.104 27 E HN 0.822 nan 8.360 nan 0.000 0.395 28 M N 2.394 122.035 119.600 0.068 0.000 2.572 28 M HA 0.340 4.822 4.480 0.003 0.000 0.299 28 M C -0.426 175.883 176.300 0.015 0.000 1.205 28 M CA -0.770 54.545 55.300 0.025 0.000 0.876 28 M CB 2.585 35.218 32.600 0.055 0.000 1.728 28 M HN 0.440 nan 8.290 nan 0.000 0.458 29 T N 1.248 115.797 114.554 -0.008 0.000 2.926 29 T HA 0.755 5.107 4.350 0.003 0.000 0.289 29 T C -1.918 172.787 174.700 0.009 0.000 1.054 29 T CA -0.567 61.531 62.100 -0.004 0.000 1.015 29 T CB 1.474 70.338 68.868 -0.007 0.000 1.167 29 T HN 0.496 nan 8.240 nan 0.000 0.526 30 L N 3.313 124.543 121.223 0.011 0.000 2.342 30 L HA 0.554 4.896 4.340 0.003 0.000 0.276 30 L C -0.025 176.856 176.870 0.018 0.000 0.997 30 L CA -0.473 54.385 54.840 0.029 0.000 0.838 30 L CB 1.063 43.139 42.059 0.028 0.000 1.224 30 L HN 0.539 nan 8.230 nan 0.000 0.416 39 N N 2.054 120.750 118.700 -0.007 0.000 2.345 39 N HA 0.019 4.761 4.740 0.003 0.000 0.243 39 N C -0.772 174.742 175.510 0.008 0.000 1.246 39 N CA 0.604 53.655 53.050 0.001 0.000 0.863 39 N CB 0.456 38.950 38.487 0.012 0.000 1.096 39 N HN 0.213 nan 8.380 nan 0.000 0.446 40 R N 0.687 121.203 120.500 0.027 0.000 2.725 40 R HA 0.514 4.856 4.340 0.003 0.000 0.277 40 R C -0.815 175.600 176.300 0.191 0.000 0.987 40 R CA -0.796 55.347 56.100 0.073 0.000 0.901 40 R CB 1.596 31.839 30.300 -0.095 0.000 1.207 40 R HN 0.336 nan 8.270 nan 0.000 0.463 41 L N 1.100 122.446 121.223 0.205 0.000 2.322 41 L HA 0.749 5.091 4.340 0.003 0.000 0.279 41 L C 0.540 177.546 176.870 0.227 0.000 1.036 41 L CA -0.624 54.325 54.840 0.180 0.000 0.807 41 L CB 1.808 43.925 42.059 0.098 0.000 1.226 41 L HN 0.779 nan 8.230 nan 0.000 0.433 42 G N 1.561 110.394 108.800 0.055 0.000 2.694 42 G HA2 0.538 4.500 3.960 0.003 0.000 0.290 42 G HA3 0.538 4.500 3.960 0.003 0.000 0.290 42 G C -1.579 173.208 174.900 -0.188 0.000 1.386 42 G CA -0.716 44.236 45.100 -0.247 0.000 0.872 42 G HN 0.439 nan 8.290 nan 0.000 0.475 43 K N 0.319 120.585 120.400 -0.223 0.000 2.185 43 K HA 0.353 4.675 4.320 0.003 0.000 0.269 43 K C -0.828 175.696 176.600 -0.127 0.000 0.987 43 K CA -0.799 55.407 56.287 -0.135 0.000 0.865 43 K CB 2.472 34.908 32.500 -0.107 0.000 1.090 43 K HN 0.227 nan 8.250 nan 0.000 0.450 44 L N 6.168 127.356 121.223 -0.060 0.000 2.404 44 L HA 0.127 4.469 4.340 0.003 0.000 0.277 44 L C 0.726 177.582 176.870 -0.023 0.000 1.184 44 L CA 0.318 55.156 54.840 -0.002 0.000 1.013 44 L CB -0.466 41.623 42.059 0.050 0.000 1.318 44 L HN 0.721 nan 8.230 nan 0.000 0.435 45 I N -0.767 119.789 120.570 -0.023 0.000 2.716 45 I HA 0.236 4.408 4.170 0.003 0.000 0.259 45 I C 0.004 176.098 176.117 -0.039 0.000 1.172 45 I CA 0.491 61.771 61.300 -0.033 0.000 1.478 45 I CB 0.026 38.008 38.000 -0.029 0.000 1.104 45 I HN 0.332 nan 8.210 nan 0.000 0.439 46 E N 1.030 121.207 120.200 -0.039 0.000 2.366 46 E HA 0.577 4.929 4.350 0.003 0.000 0.278 46 E C -1.443 175.028 176.600 -0.215 0.000 0.923 46 E CA -0.591 55.696 56.400 -0.189 0.000 0.761 46 E CB 3.479 33.091 29.700 -0.147 0.000 1.231 46 E HN -0.083 nan 8.360 nan 0.000 0.443 47 V N 2.811 122.472 119.914 -0.422 0.000 2.577 47 V HA 0.474 4.596 4.120 0.003 0.000 0.303 47 V C -1.305 174.561 176.094 -0.380 0.000 1.042 47 V CA -0.709 61.476 62.300 -0.192 0.000 0.872 47 V CB 0.968 32.771 31.823 -0.033 0.000 0.998 47 V HN 0.552 nan 8.190 nan 0.000 0.423 48 Y N 3.947 124.390 120.300 0.238 0.000 2.662 48 Y HA 0.505 5.056 4.550 0.003 0.000 0.335 48 Y C -1.727 174.342 175.900 0.282 0.000 1.066 48 Y CA -2.266 55.952 58.100 0.196 0.000 1.116 48 Y CB 1.160 39.705 38.460 0.141 0.000 1.308 48 Y HN 0.338 nan 8.280 nan 0.000 0.502 49 P HA -0.152 nan 4.420 nan 0.000 0.218 49 P C 0.899 178.438 177.300 0.399 0.000 1.148 49 P CA 2.354 65.624 63.100 0.282 0.000 0.822 49 P CB 0.277 32.084 31.700 0.178 0.000 0.784 50 S N -2.513 113.429 115.700 0.403 0.000 2.603 50 S HA 0.350 4.822 4.470 0.003 0.000 0.232 50 S C 0.297 175.062 174.600 0.275 0.000 1.016 50 S CA -0.387 58.031 58.200 0.363 0.000 0.976 50 S CB -0.719 62.594 63.200 0.188 0.000 0.921 50 S HN 0.062 nan 8.310 nan 0.000 0.516 51 L N -1.756 119.621 121.223 0.256 0.000 2.838 51 L HA 0.929 5.271 4.340 0.003 0.000 0.266 51 L C -1.295 175.669 176.870 0.156 0.000 1.040 51 L CA -1.366 53.471 54.840 -0.005 0.000 0.906 51 L CB 0.776 42.834 42.059 -0.003 0.000 1.501 51 L HN 0.142 nan 8.230 nan 0.000 0.407 52 F N -0.730 119.178 119.950 -0.070 0.000 2.613 52 F HA 0.934 5.463 4.527 0.002 0.000 0.314 52 F C -1.344 174.532 175.800 0.126 0.000 1.075 52 F CA -1.195 56.826 58.000 0.034 0.000 0.945 52 F CB 1.547 40.538 39.000 -0.015 0.000 1.310 52 F HN 0.428 nan 8.300 nan 0.000 0.467 53 I N 2.890 123.614 120.570 0.258 0.000 2.466 53 I HA 0.571 4.743 4.170 0.003 0.000 0.289 53 I C -1.231 174.976 176.117 0.151 0.000 1.026 53 I CA -1.176 60.212 61.300 0.146 0.000 1.078 53 I CB 2.078 40.155 38.000 0.128 0.000 1.249 53 I HN 0.486 nan 8.210 nan 0.000 0.429 54 V N 5.104 125.072 119.914 0.091 0.000 2.604 54 V HA 0.334 4.456 4.120 0.003 0.000 0.305 54 V C -0.164 175.714 176.094 -0.360 0.000 1.043 54 V CA -0.692 61.519 62.300 -0.150 0.000 0.888 54 V CB 2.083 33.751 31.823 -0.258 0.000 0.995 54 V HN 0.729 nan 8.190 nan 0.000 0.429 55 E N 3.386 123.352 120.200 -0.390 0.000 2.146 55 E HA 0.495 4.847 4.350 0.003 0.000 0.282 55 E C -1.727 174.567 176.600 -0.511 0.000 0.989 55 E CA -0.415 55.781 56.400 -0.342 0.000 0.799 55 E CB 0.871 30.465 29.700 -0.175 0.000 1.088 55 E HN 0.493 nan 8.360 nan 0.000 0.397 56 F N 1.684 121.407 119.950 -0.379 0.000 2.492 56 F HA 0.517 5.046 4.527 0.003 0.000 0.327 56 F C 1.313 176.908 175.800 -0.342 0.000 1.079 56 F CA 0.287 58.034 58.000 -0.422 0.000 0.967 56 F CB 2.285 40.840 39.000 -0.740 0.000 1.169 56 F HN 0.715 nan 8.300 nan 0.000 0.472 57 G N 1.706 110.542 108.800 0.060 0.000 2.231 57 G HA2 -0.236 3.726 3.960 0.003 0.000 0.206 57 G HA3 -0.236 3.726 3.960 0.003 0.000 0.206 57 G C 0.318 175.249 174.900 0.053 0.000 0.996 57 G CA 0.073 45.220 45.100 0.078 0.000 0.645 57 G HN 0.610 nan 8.290 nan 0.000 0.498 58 D N 0.383 120.797 120.400 0.022 0.000 2.535 58 D HA 0.404 5.046 4.640 0.003 0.000 0.229 58 D C 0.610 176.915 176.300 0.009 0.000 1.238 58 D CA 0.015 54.024 54.000 0.015 0.000 0.824 58 D CB 0.819 41.620 40.800 0.002 0.000 1.045 58 D HN 0.218 nan 8.370 nan 0.000 0.500 59 V N 1.484 121.408 119.914 0.017 0.000 2.498 59 V HA 0.145 4.267 4.120 0.003 0.000 0.279 59 V C 0.638 176.746 176.094 0.024 0.000 1.048 59 V CA -0.884 61.426 62.300 0.015 0.000 0.967 59 V CB 1.405 33.241 31.823 0.022 0.000 0.988 59 V HN 0.122 nan 8.190 nan 0.000 0.473 60 E N 3.388 123.598 120.200 0.017 0.000 2.558 60 E HA 0.221 4.573 4.350 0.003 0.000 0.255 60 E C 1.255 177.870 176.600 0.025 0.000 0.968 60 E CA 1.071 57.483 56.400 0.019 0.000 0.939 60 E CB 0.063 29.771 29.700 0.014 0.000 0.921 60 E HN 1.026 nan 8.360 nan 0.000 0.477 61 G N 4.318 113.134 108.800 0.027 0.000 2.234 61 G HA2 -0.267 3.694 3.960 0.003 0.000 0.235 61 G HA3 -0.267 3.694 3.960 0.003 0.000 0.235 61 G C 0.428 175.351 174.900 0.037 0.000 0.997 61 G CA 0.271 45.389 45.100 0.030 0.000 0.623 61 G HN 0.677 nan 8.290 nan 0.000 0.514 62 D N 0.416 120.842 120.400 0.044 0.000 2.940 62 D HA 0.243 4.885 4.640 0.003 0.000 0.366 62 D C 0.412 176.748 176.300 0.060 0.000 1.446 62 D CA -0.347 53.687 54.000 0.056 0.000 0.780 62 D CB -0.024 40.820 40.800 0.072 0.000 1.206 62 D HN 0.173 nan 8.370 nan 0.000 0.454 63 K N 0.958 121.387 120.400 0.048 0.000 2.350 63 K HA 0.257 4.579 4.320 0.003 0.000 0.279 63 K C 0.279 176.914 176.600 0.058 0.000 1.027 63 K CA -0.114 56.202 56.287 0.049 0.000 0.969 63 K CB 1.111 33.633 32.500 0.037 0.000 0.954 63 K HN 0.302 nan 8.250 nan 0.000 0.474 64 Q N 0.997 120.840 119.800 0.071 0.000 2.458 64 Q HA 0.224 4.566 4.340 0.003 0.000 0.282 64 Q C 1.260 177.307 176.000 0.078 0.000 1.106 64 Q CA -0.722 55.131 55.803 0.082 0.000 0.814 64 Q CB 1.562 30.374 28.738 0.123 0.000 1.425 64 Q HN 0.189 nan 8.270 nan 0.000 0.437 65 V N 0.527 120.483 119.914 0.070 0.000 2.343 65 V HA -0.171 3.951 4.120 0.003 0.000 0.247 65 V C 0.567 176.710 176.094 0.081 0.000 1.051 65 V CA 1.486 63.823 62.300 0.061 0.000 1.036 65 V CB -0.208 31.642 31.823 0.046 0.000 0.654 65 V HN 0.570 nan 8.190 nan 0.000 0.451 66 N N 0.698 119.468 118.700 0.116 0.000 2.422 66 N HA 0.312 5.054 4.740 0.003 0.000 0.266 66 N C -0.882 174.783 175.510 0.259 0.000 1.007 66 N CA -0.043 53.106 53.050 0.165 0.000 0.941 66 N CB 2.176 40.752 38.487 0.148 0.000 1.115 66 N HN 0.080 nan 8.380 nan 0.000 0.492 67 V N 4.433 124.471 119.914 0.206 0.000 2.370 67 V HA 0.393 4.515 4.120 0.003 0.000 0.279 67 V C -0.524 175.711 176.094 0.234 0.000 1.029 67 V CA -0.512 61.885 62.300 0.162 0.000 0.870 67 V CB -0.166 31.704 31.823 0.077 0.000 0.984 67 V HN 0.569 nan 8.190 nan 0.000 0.451 68 Y N 2.897 123.267 120.300 0.117 0.000 2.644 68 Y HA 0.909 5.461 4.550 0.003 0.000 0.338 68 Y C -1.025 174.956 175.900 0.136 0.000 1.119 68 Y CA -1.502 56.663 58.100 0.108 0.000 1.060 68 Y CB 1.778 40.299 38.460 0.101 0.000 1.294 68 Y HN 0.203 nan 8.280 nan 0.000 0.472 69 V N 1.304 121.356 119.914 0.230 0.000 2.604 69 V HA 0.500 4.622 4.120 0.003 0.000 0.305 69 V C -0.921 175.287 176.094 0.191 0.000 1.043 69 V CA -0.701 61.665 62.300 0.109 0.000 0.888 69 V CB 1.575 33.432 31.823 0.058 0.000 0.995 69 V HN 0.858 nan 8.190 nan 0.000 0.429 70 E N 2.217 122.501 120.200 0.140 0.000 2.272 70 E HA 0.609 4.961 4.350 0.003 0.000 0.269 70 E C -0.759 175.714 176.600 -0.211 0.000 0.877 70 E CA -0.452 55.959 56.400 0.020 0.000 0.755 70 E CB 2.091 31.890 29.700 0.164 0.000 1.192 70 E HN 0.808 nan 8.360 nan 0.000 0.422 71 S N 2.890 118.369 115.700 -0.368 0.000 2.578 71 S HA 0.657 5.129 4.470 0.003 0.000 0.283 71 S C -0.739 173.360 174.600 -0.835 0.000 1.195 71 S CA -0.589 57.372 58.200 -0.398 0.000 1.050 71 S CB 0.540 63.618 63.200 -0.205 0.000 1.012 71 S HN 0.341 nan 8.310 nan 0.000 0.511 72 F N 0.499 120.105 119.950 -0.574 0.000 2.563 72 F HA 0.567 5.096 4.527 0.003 0.000 0.316 72 F C 0.865 176.249 175.800 -0.694 0.000 1.076 72 F CA -0.693 56.896 58.000 -0.686 0.000 0.921 72 F CB 2.346 40.691 39.000 -1.092 0.000 1.209 72 F HN 0.831 nan 8.300 nan 0.000 0.462 73 T N -2.211 112.238 114.554 -0.175 0.000 2.902 73 T HA 0.285 4.637 4.350 0.003 0.000 0.280 73 T C 0.569 175.262 174.700 -0.012 0.000 0.992 73 T CA -0.297 61.732 62.100 -0.118 0.000 1.015 73 T CB 0.737 69.615 68.868 0.016 0.000 1.044 73 T HN 0.460 nan 8.240 nan 0.000 0.520 74 Y N 0.204 120.678 120.300 0.290 0.000 2.293 74 Y HA 0.012 4.564 4.550 0.003 0.000 0.291 74 Y C 3.207 179.233 175.900 0.210 0.000 1.137 74 Y CA 1.237 59.520 58.100 0.305 0.000 1.202 74 Y CB -0.798 37.797 38.460 0.224 0.000 0.990 74 Y HN 0.743 nan 8.280 nan 0.000 0.537 75 S N 0.031 115.897 115.700 0.277 0.000 2.383 75 S HA -0.211 4.261 4.470 0.003 0.000 0.229 75 S C 1.712 176.410 174.600 0.165 0.000 1.030 75 S CA 1.709 60.021 58.200 0.187 0.000 1.002 75 S CB -0.402 62.881 63.200 0.139 0.000 0.829 75 S HN 0.436 nan 8.310 nan 0.000 0.467 76 D N 1.125 121.627 120.400 0.170 0.000 2.158 76 D HA -0.098 4.544 4.640 0.003 0.000 0.197 76 D C 1.849 178.252 176.300 0.171 0.000 0.995 76 D CA 1.092 55.196 54.000 0.172 0.000 0.846 76 D CB -0.216 40.722 40.800 0.229 0.000 0.941 76 D HN 0.414 nan 8.370 nan 0.000 0.456 77 I N 0.179 120.876 120.570 0.212 0.000 2.339 77 I HA -0.100 4.072 4.170 0.003 0.000 0.245 77 I C 2.409 178.616 176.117 0.150 0.000 1.096 77 I CA 0.309 61.718 61.300 0.182 0.000 1.408 77 I CB -1.086 37.054 38.000 0.234 0.000 1.092 77 I HN 0.013 nan 8.210 nan 0.000 0.423 78 L N 1.337 122.660 121.223 0.166 0.000 2.012 78 L HA -0.215 4.127 4.340 0.003 0.000 0.210 78 L C 2.561 179.495 176.870 0.107 0.000 1.073 78 L CA 2.545 57.464 54.840 0.133 0.000 0.748 78 L CB -0.982 41.158 42.059 0.134 0.000 0.891 78 L HN 0.437 nan 8.230 nan 0.000 0.431 79 T N -3.856 110.760 114.554 0.103 0.000 3.163 79 T HA -0.045 4.307 4.350 0.003 0.000 0.260 79 T C 0.823 175.566 174.700 0.071 0.000 1.156 79 T CA 0.592 62.741 62.100 0.081 0.000 1.072 79 T CB -0.538 68.376 68.868 0.077 0.000 0.937 79 T HN 0.601 nan 8.240 nan 0.000 0.528 80 E N -0.014 120.232 120.200 0.077 0.000 2.971 80 E HA -0.288 4.064 4.350 0.003 0.000 0.278 80 E C 1.057 177.690 176.600 0.056 0.000 1.009 80 E CA 0.808 57.245 56.400 0.062 0.000 0.862 80 E CB -1.385 28.345 29.700 0.049 0.000 1.436 80 E HN 0.672 nan 8.360 nan 0.000 0.434 81 K N 0.804 121.245 120.400 0.069 0.000 2.032 81 K HA -0.104 4.218 4.320 0.003 0.000 0.209 81 K C 0.358 177.000 176.600 0.071 0.000 1.048 81 K CA 1.353 57.682 56.287 0.070 0.000 0.927 81 K CB 0.167 32.719 32.500 0.086 0.000 0.712 81 K HN 0.113 nan 8.250 nan 0.000 0.441 82 N N 0.904 119.652 118.700 0.079 0.000 2.342 82 N HA 0.243 4.985 4.740 0.003 0.000 0.293 82 N C -1.002 174.520 175.510 0.021 0.000 1.026 82 N CA -0.410 52.669 53.050 0.049 0.000 0.857 82 N CB 1.900 40.411 38.487 0.040 0.000 1.256 82 N HN 0.029 nan 8.380 nan 0.000 0.484 83 L N 1.752 122.974 121.223 -0.002 0.000 2.360 83 L HA 0.636 4.978 4.340 0.003 0.000 0.271 83 L C 0.097 176.930 176.870 -0.062 0.000 1.057 83 L CA -0.753 54.076 54.840 -0.018 0.000 0.803 83 L CB 1.511 43.560 42.059 -0.016 0.000 1.207 83 L HN 0.395 nan 8.230 nan 0.000 0.445 84 I N 0.562 121.069 120.570 -0.104 0.000 2.686 84 I HA 0.447 4.619 4.170 0.003 0.000 0.295 84 I C -1.472 174.468 176.117 -0.295 0.000 1.114 84 I CA -0.390 60.772 61.300 -0.230 0.000 1.038 84 I CB 2.341 40.145 38.000 -0.326 0.000 1.238 84 I HN 0.647 nan 8.210 nan 0.000 0.420 85 H N 5.157 123.933 119.070 -0.491 0.000 2.771 85 H HA 0.482 5.040 4.556 0.003 0.000 0.361 85 H C -1.998 172.975 175.328 -0.591 0.000 1.108 85 H CA -0.507 55.257 56.048 -0.474 0.000 1.201 85 H CB 1.370 31.011 29.762 -0.201 0.000 1.681 85 H HN 0.383 nan 8.280 nan 0.000 0.534 86 Y N 4.908 124.831 120.300 -0.628 0.000 2.434 86 Y HA 0.282 4.834 4.550 0.003 0.000 0.341 86 Y C -0.121 175.375 175.900 -0.673 0.000 0.965 86 Y CA -0.691 56.933 58.100 -0.794 0.000 1.205 86 Y CB 0.601 38.465 38.460 -0.993 0.000 1.121 86 Y HN 0.343 nan 8.280 nan 0.000 0.507 87 L N 4.174 125.274 121.223 -0.205 0.000 2.326 87 L HA 0.365 4.707 4.340 0.003 0.000 0.278 87 L C -0.054 176.883 176.870 0.112 0.000 1.092 87 L CA -0.535 54.255 54.840 -0.084 0.000 0.810 87 L CB 0.768 42.816 42.059 -0.019 0.000 1.153 87 L HN 0.554 nan 8.230 nan 0.000 0.439 88 D N 0.000 120.433 120.400 0.055 0.000 6.856 88 D HA 0.000 4.642 4.640 0.003 0.000 0.175 88 D CA 0.000 54.045 54.000 0.074 0.000 0.868 88 D CB 0.000 40.830 40.800 0.050 0.000 0.688 88 D HN 0.000 nan 8.370 nan 0.000 0.683