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 1l6l_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG XQPATQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.585 177.584 0.002 0.000 0.000 2 A CA 0.000 52.038 52.037 0.002 0.000 0.000 2 A CB 0.000 19.001 19.000 0.002 0.000 0.000 3 K N 1.316 121.717 120.400 0.002 0.000 2.765 3 K HA 0.290 4.610 4.320 0.000 0.000 0.246 3 K C -0.248 176.354 176.600 0.002 0.000 1.254 3 K CA 0.147 56.435 56.287 0.002 0.000 1.219 3 K CB 0.101 32.602 32.500 0.001 0.000 1.747 3 K HN 0.466 nan 8.250 nan 0.000 0.372 4 E N 1.539 121.741 120.200 0.003 0.000 3.284 4 E HA 0.147 4.497 4.350 0.000 0.000 0.277 4 E C -2.292 174.311 176.600 0.005 0.000 1.218 4 E CA -1.200 55.203 56.400 0.004 0.000 0.925 4 E CB 0.716 30.418 29.700 0.003 0.000 1.409 4 E HN 0.095 nan 8.360 nan 0.000 0.388 5 P HA 0.152 nan 4.420 nan 0.000 0.253 5 P C -0.551 176.755 177.300 0.011 0.000 1.508 5 P CA -0.080 63.025 63.100 0.008 0.000 0.883 5 P CB -0.235 31.470 31.700 0.009 0.000 1.519 6 C N -0.784 118.522 119.300 0.010 0.000 4.058 6 C HA -0.156 4.304 4.460 0.000 0.000 0.307 6 C C 1.874 176.874 174.990 0.017 0.000 1.247 6 C CA 0.279 59.304 59.018 0.012 0.000 2.165 6 C CB -2.221 25.526 27.740 0.012 0.000 1.350 6 C HN 0.322 nan 8.230 nan 0.000 0.648 7 V N 2.158 122.082 119.914 0.016 0.000 2.568 7 V HA -0.130 3.990 4.120 0.000 0.000 0.253 7 V C 2.284 178.397 176.094 0.031 0.000 1.072 7 V CA 2.610 64.922 62.300 0.020 0.000 1.084 7 V CB -0.180 31.651 31.823 0.014 0.000 0.676 7 V HN 0.833 nan 8.190 nan 0.000 0.469 8 E N 0.551 120.768 120.200 0.028 0.000 2.333 8 E HA -0.142 4.208 4.350 0.000 0.000 0.198 8 E C 2.398 179.028 176.600 0.050 0.000 1.007 8 E CA 1.377 57.799 56.400 0.036 0.000 0.845 8 E CB -0.343 29.367 29.700 0.018 0.000 0.766 8 E HN 0.899 nan 8.360 nan 0.000 0.507 9 S N 0.450 116.177 115.700 0.044 0.000 2.387 9 S HA -0.063 4.407 4.470 0.000 0.000 0.226 9 S C 1.958 176.602 174.600 0.072 0.000 1.026 9 S CA 0.411 58.641 58.200 0.050 0.000 0.972 9 S CB -0.144 63.078 63.200 0.036 0.000 0.814 9 S HN 0.094 nan 8.310 nan 0.000 0.477 10 L N 1.560 122.825 121.223 0.069 0.000 2.109 10 L HA 0.083 4.423 4.340 0.000 0.000 0.207 10 L C 2.686 179.633 176.870 0.129 0.000 1.086 10 L CA 0.949 55.838 54.840 0.082 0.000 0.760 10 L CB -1.616 40.476 42.059 0.055 0.000 0.910 10 L HN 0.277 nan 8.230 nan 0.000 0.437 11 V N -0.481 119.516 119.914 0.139 0.000 2.307 11 V HA -0.223 3.897 4.120 0.000 0.000 0.245 11 V C 2.576 178.912 176.094 0.404 0.000 1.045 11 V CA 1.717 64.157 62.300 0.234 0.000 1.024 11 V CB -0.651 31.291 31.823 0.198 0.000 0.651 11 V HN 0.383 nan 8.190 nan 0.000 0.449 12 S N -0.530 115.328 115.700 0.263 0.000 2.400 12 S HA -0.268 4.202 4.470 0.000 0.000 0.232 12 S C 1.958 176.717 174.600 0.265 0.000 1.025 12 S CA 1.441 59.789 58.200 0.247 0.000 0.993 12 S CB -0.328 62.935 63.200 0.104 0.000 0.808 12 S HN 0.671 nan 8.310 nan 0.000 0.478 13 Q N -0.659 119.263 119.800 0.204 0.000 2.167 13 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 13 Q C 1.791 177.880 176.000 0.148 0.000 0.970 13 Q CA 1.182 57.073 55.803 0.146 0.000 0.855 13 Q CB -0.247 28.555 28.738 0.107 0.000 0.911 13 Q HN 0.693 nan 8.270 nan 0.000 0.438 14 Y N -0.162 120.171 120.300 0.056 0.000 2.242 14 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 14 Y C 1.407 177.222 175.900 -0.142 0.000 1.137 14 Y CA 1.358 59.410 58.100 -0.082 0.000 1.181 14 Y CB 0.033 38.385 38.460 -0.180 0.000 0.989 14 Y HN 0.008 nan 8.280 nan 0.000 0.527 15 F N -0.182 119.837 119.950 0.116 0.000 2.558 15 F HA -0.071 4.456 4.527 0.000 0.000 0.298 15 F C 2.454 178.256 175.800 0.002 0.000 1.119 15 F CA 1.151 59.182 58.000 0.052 0.000 1.451 15 F CB -0.309 38.743 39.000 0.087 0.000 1.091 15 F HN 0.125 nan 8.300 nan 0.000 0.563 16 Q N -0.237 119.653 119.800 0.149 0.000 2.269 16 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 16 Q C 1.709 177.716 176.000 0.012 0.000 0.946 16 Q CA 1.426 57.278 55.803 0.081 0.000 0.877 16 Q CB 0.052 28.836 28.738 0.075 0.000 0.963 16 Q HN 0.264 nan 8.270 nan 0.000 0.472 17 T N -0.240 114.275 114.554 -0.064 0.000 2.896 17 T HA -0.060 4.290 4.350 0.000 0.000 0.263 17 T C 1.545 176.178 174.700 -0.111 0.000 1.050 17 T CA 0.941 62.971 62.100 -0.117 0.000 1.140 17 T CB 0.031 68.763 68.868 -0.227 0.000 0.877 17 T HN 0.112 nan 8.240 nan 0.000 0.457 18 V N 1.894 121.726 119.914 -0.138 0.000 3.510 18 V HA -0.066 4.054 4.120 0.000 0.000 0.270 18 V C 2.132 178.282 176.094 0.093 0.000 1.201 18 V CA 1.337 63.607 62.300 -0.049 0.000 1.166 18 V CB -0.945 30.816 31.823 -0.105 0.000 0.825 18 V HN 0.526 nan 8.190 nan 0.000 0.484 19 T N 0.207 114.798 114.554 0.061 0.000 2.904 19 T HA -0.125 4.225 4.350 0.000 0.000 0.267 19 T C 1.190 175.923 174.700 0.055 0.000 1.059 19 T CA 1.692 63.832 62.100 0.067 0.000 1.137 19 T CB -0.275 68.624 68.868 0.052 0.000 0.879 19 T HN 0.608 nan 8.240 nan 0.000 0.467 20 D N -0.188 120.243 120.400 0.052 0.000 2.363 20 D HA 0.020 4.660 4.640 0.000 0.000 0.226 20 D C 1.102 177.452 176.300 0.083 0.000 1.020 20 D CA 0.208 54.235 54.000 0.045 0.000 0.892 20 D CB -0.054 40.763 40.800 0.028 0.000 0.900 20 D HN 0.453 nan 8.370 nan 0.000 0.531 21 Y N -0.311 119.971 120.300 -0.030 0.000 2.509 21 Y HA 0.314 4.864 4.550 0.000 0.000 0.270 21 Y C 1.894 177.786 175.900 -0.014 0.000 1.103 21 Y CA 0.638 58.721 58.100 -0.028 0.000 1.278 21 Y CB 0.425 38.860 38.460 -0.042 0.000 1.087 21 Y HN -0.066 nan 8.280 nan 0.000 0.542 22 G N -0.288 108.438 108.800 -0.123 0.000 2.780 22 G HA2 0.028 3.988 3.960 0.000 0.000 0.198 22 G HA3 0.028 3.988 3.960 0.000 0.000 0.198 22 G C 1.451 176.290 174.900 -0.102 0.000 1.067 22 G CA -0.107 44.880 45.100 -0.189 0.000 0.765 22 G HN -0.018 nan 8.290 nan 0.000 0.581 23 K N 1.815 122.189 120.400 -0.043 0.000 2.009 23 K HA -0.078 4.242 4.320 0.000 0.000 0.210 23 K C 1.729 178.307 176.600 -0.037 0.000 1.049 23 K CA 1.583 57.853 56.287 -0.028 0.000 0.929 23 K CB -0.309 32.187 32.500 -0.006 0.000 0.714 23 K HN 0.553 nan 8.250 nan 0.000 0.440 24 D N 0.207 120.585 120.400 -0.038 0.000 2.325 24 D HA -0.062 4.578 4.640 0.000 0.000 0.225 24 D C 0.472 176.741 176.300 -0.052 0.000 1.096 24 D CA 0.011 53.990 54.000 -0.035 0.000 0.844 24 D CB 0.179 40.968 40.800 -0.020 0.000 0.925 24 D HN -0.023 nan 8.370 nan 0.000 0.513 25 L N 0.914 122.085 121.223 -0.085 0.000 3.073 25 L HA 0.347 4.687 4.340 0.000 0.000 0.242 25 L C -0.221 176.597 176.870 -0.086 0.000 1.317 25 L CA -0.066 54.711 54.840 -0.105 0.000 1.081 25 L CB -0.088 41.854 42.059 -0.196 0.000 1.456 25 L HN 0.083 nan 8.230 nan 0.000 0.525 26 M N 0.226 119.792 119.600 -0.057 0.000 2.450 26 M HA 0.192 4.672 4.480 0.000 0.000 0.194 26 M C -0.136 176.146 176.300 -0.030 0.000 1.021 26 M CA 0.364 55.638 55.300 -0.043 0.000 0.915 26 M CB 0.525 33.099 32.600 -0.044 0.000 2.919 26 M HN 0.270 nan 8.290 nan 0.000 0.374 27 E N 1.136 121.321 120.200 -0.025 0.000 2.321 27 E HA 0.086 4.436 4.350 0.000 0.000 0.256 27 E C 0.496 177.086 176.600 -0.016 0.000 1.101 27 E CA 0.237 56.626 56.400 -0.019 0.000 1.790 27 E CB 0.259 29.948 29.700 -0.018 0.000 3.331 27 E HN 0.513 nan 8.360 nan 0.000 1.027 28 K N 1.194 121.583 120.400 -0.017 0.000 2.365 28 K HA 0.039 4.359 4.320 0.000 0.000 0.199 28 K C 1.618 178.210 176.600 -0.013 0.000 1.045 28 K CA 1.040 57.318 56.287 -0.014 0.000 0.962 28 K CB 0.360 32.852 32.500 -0.013 0.000 0.759 28 K HN 0.060 nan 8.250 nan 0.000 0.469 29 V N 1.447 121.352 119.914 -0.016 0.000 2.809 29 V HA -0.146 3.974 4.120 0.000 0.000 0.256 29 V C 1.614 177.703 176.094 -0.009 0.000 1.080 29 V CA 1.470 63.762 62.300 -0.013 0.000 1.102 29 V CB -0.302 31.509 31.823 -0.019 0.000 0.705 29 V HN 0.281 nan 8.190 nan 0.000 0.475 30 K N -0.006 120.388 120.400 -0.010 0.000 2.432 30 K HA -0.008 4.312 4.320 0.000 0.000 0.196 30 K C 2.367 178.960 176.600 -0.010 0.000 1.038 30 K CA 0.920 57.202 56.287 -0.008 0.000 0.986 30 K CB -0.106 32.388 32.500 -0.009 0.000 0.782 30 K HN 0.368 nan 8.250 nan 0.000 0.485 31 S N 1.822 117.514 115.700 -0.012 0.000 2.356 31 S HA -0.032 4.438 4.470 0.000 0.000 0.223 31 S C -1.089 173.499 174.600 -0.020 0.000 1.032 31 S CA 0.872 59.061 58.200 -0.018 0.000 1.005 31 S CB -0.540 62.651 63.200 -0.015 0.000 0.867 31 S HN 0.051 nan 8.310 nan 0.000 0.449 32 P HA 0.042 nan 4.420 nan 0.000 0.236 32 P C 0.389 177.705 177.300 0.028 0.000 1.172 32 P CA 0.859 63.964 63.100 0.008 0.000 0.759 32 P CB -0.055 31.655 31.700 0.017 0.000 0.843 33 E N -1.794 118.413 120.200 0.011 0.000 2.332 33 E HA 0.181 4.531 4.350 0.000 0.000 0.202 33 E C 1.429 178.011 176.600 -0.029 0.000 0.877 33 E CA 0.403 56.824 56.400 0.035 0.000 0.979 33 E CB 0.099 29.819 29.700 0.034 0.000 0.969 33 E HN 0.204 nan 8.360 nan 0.000 0.495 34 L N -0.186 121.004 121.223 -0.054 0.000 2.806 34 L HA 0.189 4.529 4.340 0.000 0.000 0.242 34 L C 2.227 179.044 176.870 -0.087 0.000 1.068 34 L CA 0.180 54.974 54.840 -0.077 0.000 0.923 34 L CB 0.384 42.423 42.059 -0.034 0.000 1.364 34 L HN -0.003 nan 8.230 nan 0.000 0.511 35 Q N 0.510 120.271 119.800 -0.066 0.000 2.205 35 Q HA 0.098 4.438 4.340 0.000 0.000 0.193 35 Q C 2.143 178.105 176.000 -0.064 0.000 0.995 35 Q CA 1.078 56.849 55.803 -0.054 0.000 0.842 35 Q CB 0.154 28.872 28.738 -0.032 0.000 0.941 35 Q HN 0.296 nan 8.270 nan 0.000 0.515 36 A N 1.410 124.200 122.820 -0.049 0.000 1.827 36 A HA -0.144 4.176 4.320 0.000 0.000 0.215 36 A C 0.660 178.205 177.584 -0.065 0.000 1.212 36 A CA 1.374 53.387 52.037 -0.040 0.000 0.624 36 A CB -0.772 18.216 19.000 -0.021 0.000 0.853 36 A HN 0.540 nan 8.150 nan 0.000 0.450 37 E N -0.224 119.939 120.200 -0.061 0.000 1.856 37 E HA 0.456 4.806 4.350 0.000 0.000 0.263 37 E C 0.178 176.573 176.600 -0.342 0.000 1.137 37 E CA 0.187 56.546 56.400 -0.068 0.000 1.007 37 E CB 0.356 30.097 29.700 0.069 0.000 1.117 37 E HN 0.522 nan 8.360 nan 0.000 0.438 38 A N 2.636 125.143 122.820 -0.521 0.000 1.704 38 A HA 0.048 4.368 4.320 0.000 0.000 0.211 38 A C 1.524 178.672 177.584 -0.726 0.000 1.792 38 A CA -0.151 51.323 52.037 -0.938 0.000 1.264 38 A CB 0.273 19.008 19.000 -0.441 0.000 1.235 38 A HN 0.228 nan 8.150 nan 0.000 0.440 39 K N 1.559 121.819 120.400 -0.234 0.000 2.288 39 K HA -0.047 4.273 4.320 0.000 0.000 0.201 39 K C 1.952 178.580 176.600 0.047 0.000 1.048 39 K CA 1.375 57.706 56.287 0.073 0.000 0.956 39 K CB -0.067 32.501 32.500 0.112 0.000 0.746 39 K HN 0.592 nan 8.250 nan 0.000 0.461 40 S N 0.329 116.006 115.700 -0.039 0.000 2.447 40 S HA -0.140 4.330 4.470 0.000 0.000 0.233 40 S C 1.823 176.503 174.600 0.134 0.000 1.006 40 S CA 0.601 58.842 58.200 0.067 0.000 0.957 40 S CB -0.647 62.605 63.200 0.086 0.000 0.773 40 S HN 0.370 nan 8.310 nan 0.000 0.507 41 Y N 0.602 120.748 120.300 -0.257 0.000 2.224 41 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 41 Y C 2.044 177.755 175.900 -0.315 0.000 1.146 41 Y CA 0.953 58.834 58.100 -0.366 0.000 1.182 41 Y CB -0.471 37.621 38.460 -0.614 0.000 0.983 41 Y HN 0.294 nan 8.280 nan 0.000 0.524 42 F N 0.165 120.212 119.950 0.163 0.000 2.367 42 F HA -0.098 4.429 4.527 0.000 0.000 0.298 42 F C 2.049 177.885 175.800 0.059 0.000 1.094 42 F CA 0.626 58.677 58.000 0.084 0.000 1.409 42 F CB -0.253 38.776 39.000 0.048 0.000 1.064 42 F HN 0.041 nan 8.300 nan 0.000 0.528 43 E N 0.910 121.232 120.200 0.204 0.000 2.001 43 E HA -0.227 4.123 4.350 0.000 0.000 0.193 43 E C 2.047 178.698 176.600 0.085 0.000 0.994 43 E CA 1.177 57.653 56.400 0.127 0.000 0.815 43 E CB -0.241 29.518 29.700 0.097 0.000 0.770 43 E HN 0.240 nan 8.360 nan 0.000 0.453 44 K N 1.110 121.549 120.400 0.065 0.000 2.103 44 K HA -0.168 4.152 4.320 0.000 0.000 0.207 44 K C 2.295 178.914 176.600 0.031 0.000 1.048 44 K CA 1.698 58.007 56.287 0.037 0.000 0.930 44 K CB -0.058 32.453 32.500 0.018 0.000 0.716 44 K HN 0.117 nan 8.250 nan 0.000 0.444 45 S N 0.584 116.309 115.700 0.042 0.000 2.368 45 S HA -0.153 4.317 4.470 0.000 0.000 0.225 45 S C 1.750 176.380 174.600 0.051 0.000 1.030 45 S CA 1.161 59.384 58.200 0.039 0.000 0.999 45 S CB -0.236 62.998 63.200 0.057 0.000 0.844 45 S HN 0.333 nan 8.310 nan 0.000 0.459 46 K N 1.079 121.522 120.400 0.071 0.000 2.217 46 K HA 0.065 4.385 4.320 0.000 0.000 0.202 46 K C 1.966 178.589 176.600 0.039 0.000 1.051 46 K CA 1.090 57.412 56.287 0.059 0.000 0.952 46 K CB -0.113 32.429 32.500 0.071 0.000 0.736 46 K HN 0.557 nan 8.250 nan 0.000 0.453 47 E N 0.594 120.816 120.200 0.037 0.000 2.478 47 E HA -0.132 4.218 4.350 0.000 0.000 0.198 47 E C 1.286 177.896 176.600 0.017 0.000 1.046 47 E CA 0.657 57.072 56.400 0.025 0.000 0.870 47 E CB 0.231 29.945 29.700 0.024 0.000 0.818 47 E HN 0.351 nan 8.360 nan 0.000 0.527 48 Q N -0.613 119.197 119.800 0.017 0.000 2.288 48 Q HA 0.123 4.463 4.340 0.000 0.000 0.256 48 Q C 1.865 177.873 176.000 0.013 0.000 0.835 48 Q CA -0.179 55.631 55.803 0.011 0.000 0.958 48 Q CB 0.492 29.233 28.738 0.006 0.000 1.125 48 Q HN 0.161 nan 8.270 nan 0.000 0.513 49 L N 0.852 122.086 121.223 0.019 0.000 2.095 49 L HA -0.031 4.309 4.340 0.000 0.000 0.204 49 L C 1.628 178.507 176.870 0.016 0.000 1.080 49 L CA 1.818 56.670 54.840 0.020 0.000 0.759 49 L CB -0.521 41.556 42.059 0.030 0.000 0.914 49 L HN 0.178 nan 8.230 nan 0.000 0.439 50 T N 1.041 115.604 114.554 0.016 0.000 2.770 50 T HA -0.035 4.315 4.350 0.000 0.000 0.263 50 T C -0.528 174.177 174.700 0.007 0.000 1.039 50 T CA 1.205 63.312 62.100 0.012 0.000 1.142 50 T CB -0.975 67.901 68.868 0.013 0.000 0.868 50 T HN 0.257 nan 8.240 nan 0.000 0.435 51 P HA -0.054 nan 4.420 nan 0.000 0.216 51 P C 1.567 178.868 177.300 0.001 0.000 1.150 51 P CA 0.826 63.927 63.100 0.002 0.000 0.837 51 P CB -0.370 31.331 31.700 0.002 0.000 0.786 52 L N -3.532 117.693 121.223 0.003 0.000 2.362 52 L HA -0.016 4.324 4.340 0.000 0.000 0.219 52 L C 1.921 178.794 176.870 0.004 0.000 1.134 52 L CA 1.739 56.581 54.840 0.004 0.000 0.807 52 L CB -1.648 40.414 42.059 0.006 0.000 0.927 52 L HN -0.078 nan 8.230 nan 0.000 0.447 53 I N -0.707 119.865 120.570 0.004 0.000 3.111 53 I HA -0.047 4.123 4.170 0.000 0.000 0.272 53 I C 0.988 177.106 176.117 0.001 0.000 1.268 53 I CA 0.705 62.007 61.300 0.005 0.000 1.467 53 I CB -0.168 37.836 38.000 0.006 0.000 1.087 53 I HN 0.181 nan 8.210 nan 0.000 0.467 54 K N 0.559 120.957 120.400 -0.002 0.000 2.726 54 K HA 0.136 4.456 4.320 0.000 0.000 0.209 54 K C 1.262 177.854 176.600 -0.013 0.000 1.082 54 K CA -0.046 56.236 56.287 -0.008 0.000 1.081 54 K CB 0.204 32.698 32.500 -0.010 0.000 0.830 54 K HN -0.006 nan 8.250 nan 0.000 0.470 55 K N 0.651 121.046 120.400 -0.009 0.000 2.097 55 K HA -0.028 4.292 4.320 0.000 0.000 0.205 55 K C 1.565 178.152 176.600 -0.022 0.000 1.050 55 K CA 1.309 57.589 56.287 -0.012 0.000 0.938 55 K CB 0.055 32.554 32.500 -0.001 0.000 0.718 55 K HN 0.212 nan 8.250 nan 0.000 0.442 56 A N 0.750 123.560 122.820 -0.015 0.000 2.216 56 A HA -0.000 4.320 4.320 0.000 0.000 0.214 56 A C 2.075 179.625 177.584 -0.058 0.000 1.160 56 A CA 1.261 53.284 52.037 -0.024 0.000 0.725 56 A CB -0.829 18.172 19.000 0.001 0.000 0.784 56 A HN 0.559 nan 8.150 nan 0.000 0.472 57 G N -1.050 107.718 108.800 -0.053 0.000 2.469 57 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 57 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 57 G C 1.421 176.260 174.900 -0.102 0.000 1.150 57 G CA 1.668 46.728 45.100 -0.066 0.000 0.763 57 G HN 0.506 nan 8.290 nan 0.000 0.561 58 T N -1.340 113.149 114.554 -0.110 0.000 3.129 58 T HA 0.301 4.651 4.350 0.000 0.000 0.267 58 T C 1.316 175.890 174.700 -0.210 0.000 1.018 58 T CA 0.567 62.580 62.100 -0.146 0.000 0.903 58 T CB 0.236 69.042 68.868 -0.103 0.000 1.067 58 T HN 0.467 nan 8.240 nan 0.000 0.549 59 E N -0.106 119.967 120.200 -0.212 0.000 2.329 59 E HA 0.226 4.576 4.350 0.000 0.000 0.189 59 E C 1.663 177.990 176.600 -0.454 0.000 0.997 59 E CA -0.068 56.167 56.400 -0.275 0.000 1.062 59 E CB 0.004 29.648 29.700 -0.093 0.000 1.260 59 E HN 0.349 nan 8.360 nan 0.000 0.490 60 L N 1.341 122.470 121.223 -0.156 0.000 2.109 60 L HA -0.081 4.259 4.340 0.000 0.000 0.207 60 L C 2.557 179.363 176.870 -0.107 0.000 1.086 60 L CA 0.553 55.410 54.840 0.029 0.000 0.760 60 L CB -0.252 41.880 42.059 0.122 0.000 0.910 60 L HN 0.129 nan 8.230 nan 0.000 0.437 61 V N 0.351 120.162 119.914 -0.172 0.000 2.392 61 V HA -0.267 3.853 4.120 0.000 0.000 0.249 61 V C 2.101 177.998 176.094 -0.328 0.000 1.059 61 V CA 1.795 63.986 62.300 -0.182 0.000 1.051 61 V CB -0.812 30.924 31.823 -0.144 0.000 0.658 61 V HN 0.502 nan 8.190 nan 0.000 0.455 62 N N 0.076 118.465 118.700 -0.519 0.000 2.289 62 N HA -0.095 4.645 4.740 0.000 0.000 0.184 62 N C 1.609 176.501 175.510 -1.030 0.000 1.016 62 N CA 1.361 53.952 53.050 -0.765 0.000 0.872 62 N CB -0.488 37.517 38.487 -0.803 0.000 0.973 62 N HN 0.560 nan 8.380 nan 0.000 0.433 63 F N 0.250 119.808 119.950 -0.654 0.000 2.146 63 F HA -0.056 4.471 4.527 0.000 0.000 0.298 63 F C 1.775 176.837 175.800 -1.230 0.000 1.096 63 F CA 0.108 57.566 58.000 -0.903 0.000 1.275 63 F CB -0.217 38.435 39.000 -0.579 0.000 1.008 63 F HN -0.049 nan 8.300 nan 0.000 0.480 64 L N -0.225 120.725 121.223 -0.456 0.000 2.043 64 L HA -0.266 4.074 4.340 0.000 0.000 0.212 64 L C 2.619 179.397 176.870 -0.153 0.000 1.075 64 L CA 1.792 56.513 54.840 -0.199 0.000 0.752 64 L CB -1.405 40.633 42.059 -0.034 0.000 0.891 64 L HN 0.099 nan 8.230 nan 0.000 0.432 65 S N -1.627 113.946 115.700 -0.212 0.000 2.382 65 S HA -0.173 4.297 4.470 0.000 0.000 0.228 65 S C 2.057 176.728 174.600 0.118 0.000 1.027 65 S CA 0.909 59.075 58.200 -0.058 0.000 0.991 65 S CB -0.316 62.828 63.200 -0.093 0.000 0.823 65 S HN 0.536 nan 8.310 nan 0.000 0.469 66 Y N -0.506 119.692 120.300 -0.170 0.000 2.509 66 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 66 Y C 0.942 176.901 175.900 0.098 0.000 1.133 66 Y CA 0.001 58.053 58.100 -0.080 0.000 1.283 66 Y CB -0.146 38.248 38.460 -0.111 0.000 1.001 66 Y HN 0.287 nan 8.280 nan 0.000 0.555 67 F N -0.523 119.553 119.950 0.210 0.000 2.757 67 F HA 0.074 4.601 4.527 0.000 0.000 0.292 67 F C 0.870 176.723 175.800 0.088 0.000 1.204 67 F CA -0.525 57.550 58.000 0.125 0.000 1.417 67 F CB 0.147 39.205 39.000 0.095 0.000 1.001 67 F HN -0.057 nan 8.300 nan 0.000 0.508 68 V N -1.565 118.498 119.914 0.248 0.000 3.165 68 V HA -0.051 4.069 4.120 0.000 0.000 0.231 68 V C 1.623 177.784 176.094 0.113 0.000 1.365 68 V CA 0.206 62.597 62.300 0.153 0.000 1.286 68 V CB 0.155 32.050 31.823 0.119 0.000 1.081 68 V HN 0.144 nan 8.190 nan 0.000 0.477 69 E N 0.611 120.877 120.200 0.110 0.000 2.338 69 E HA -0.039 4.311 4.350 0.000 0.000 0.197 69 E C -0.158 176.478 176.600 0.059 0.000 1.007 69 E CA 0.587 57.029 56.400 0.069 0.000 0.849 69 E CB 0.103 29.832 29.700 0.048 0.000 0.774 69 E HN 0.318 nan 8.360 nan 0.000 0.506 70 L N -0.329 120.943 121.223 0.082 0.000 2.344 70 L HA 0.581 4.921 4.340 0.000 0.000 0.272 70 L C 0.511 177.414 176.870 0.055 0.000 1.035 70 L CA 0.117 54.995 54.840 0.063 0.000 0.807 70 L CB 1.905 44.011 42.059 0.078 0.000 1.237 70 L HN 0.042 nan 8.230 nan 0.000 0.442 74 P HA 0.260 nan 4.420 nan 0.000 0.260 74 P C -0.528 176.773 177.300 0.002 0.000 1.185 74 P CA 0.332 63.434 63.100 0.002 0.000 0.763 74 P CB 0.667 32.368 31.700 0.002 0.000 0.776 75 A N 1.331 124.151 122.820 0.001 0.000 1.803 75 A HA 0.292 4.612 4.320 0.000 0.000 0.202 75 A C 0.540 178.125 177.584 0.001 0.000 1.802 75 A CA 0.567 52.605 52.037 0.001 0.000 1.096 75 A CB -0.531 18.470 19.000 0.001 0.000 1.046 75 A HN 0.419 nan 8.150 nan 0.000 0.568 76 T N 1.010 115.564 114.554 0.001 0.000 3.782 76 T HA -0.077 4.273 4.350 0.000 0.000 0.383 76 T C -0.351 174.349 174.700 0.000 0.000 0.762 76 T CA 1.438 63.539 62.100 0.001 0.000 2.005 76 T CB -1.976 66.893 68.868 0.001 0.000 1.765 76 T HN 1.328 nan 8.240 nan 0.000 0.774 77 Q N 0.000 119.800 119.800 0.000 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 77 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481