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 1a70_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAYKVTLVTP TGNVEFQCPD DVYILDAAEE EGIDLPYSCR AGSCSSCAGK DATA SEQUENCE LKTGSLNQDD QSFLDDDQID EGWVLTCAAY PVSDVTIETH KKEELTA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.356 177.584 -0.380 0.000 1.274 1 A CA 0.000 51.869 52.037 -0.280 0.000 0.836 1 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 2 A N -1.217 121.283 122.820 -0.532 0.000 2.556 2 A HA 0.838 5.283 4.320 0.209 0.000 0.294 2 A C -1.312 175.946 177.584 -0.544 0.000 1.091 2 A CA -0.374 51.426 52.037 -0.395 0.000 0.704 2 A CB 0.835 19.744 19.000 -0.151 0.000 1.300 2 A HN 1.115 nan 8.150 nan 0.000 0.406 3 Y N -0.396 119.916 120.300 0.020 0.000 2.669 3 Y HA 0.634 5.182 4.550 -0.003 0.000 0.335 3 Y C -0.000 175.880 175.900 -0.033 0.000 1.116 3 Y CA -0.915 57.183 58.100 -0.004 0.000 1.081 3 Y CB 1.804 40.261 38.460 -0.005 0.000 1.297 3 Y HN 0.663 nan 8.280 nan 0.000 0.484 4 K N 1.099 121.580 120.400 0.135 0.000 2.248 4 K HA 0.621 5.066 4.320 0.209 0.000 0.281 4 K C -1.766 174.769 176.600 -0.108 0.000 1.054 4 K CA -0.261 56.019 56.287 -0.013 0.000 0.903 4 K CB 0.635 33.132 32.500 -0.006 0.000 1.077 4 K HN 0.494 nan 8.250 nan 0.000 0.474 5 V N 4.472 124.198 119.914 -0.314 0.000 2.370 5 V HA 0.276 4.521 4.120 0.209 0.000 0.279 5 V C -0.383 175.447 176.094 -0.440 0.000 1.029 5 V CA -0.653 61.379 62.300 -0.448 0.000 0.870 5 V CB 1.629 32.970 31.823 -0.803 0.000 0.984 5 V HN 0.859 nan 8.190 nan 0.000 0.451 6 T N 7.129 121.548 114.554 -0.225 0.000 2.758 6 T HA 0.621 5.096 4.350 0.209 0.000 0.285 6 T C -0.336 174.316 174.700 -0.080 0.000 0.981 6 T CA -0.232 61.785 62.100 -0.138 0.000 0.965 6 T CB 0.629 69.451 68.868 -0.076 0.000 0.927 6 T HN 0.336 nan 8.240 nan 0.000 0.448 7 L N 3.238 124.451 121.223 -0.016 0.000 2.307 7 L HA 0.569 5.035 4.340 0.209 0.000 0.284 7 L C -0.281 176.620 176.870 0.051 0.000 1.023 7 L CA -1.179 53.691 54.840 0.050 0.000 0.810 7 L CB 1.795 43.945 42.059 0.151 0.000 1.231 7 L HN 0.330 nan 8.230 nan 0.000 0.423 8 V N 1.974 121.913 119.914 0.041 0.000 2.304 8 V HA 0.232 4.477 4.120 0.209 0.000 0.262 8 V C 0.597 176.716 176.094 0.041 0.000 1.061 8 V CA -0.360 61.957 62.300 0.028 0.000 0.872 8 V CB 0.762 32.590 31.823 0.009 0.000 1.077 8 V HN 0.899 nan 8.190 nan 0.000 0.480 9 T N 2.829 117.401 114.554 0.031 0.000 2.936 9 T HA 0.488 4.963 4.350 0.209 0.000 0.282 9 T C -1.617 173.027 174.700 -0.093 0.000 1.003 9 T CA -2.084 60.008 62.100 -0.013 0.000 1.005 9 T CB 2.021 70.888 68.868 -0.002 0.000 1.097 9 T HN 0.311 nan 8.240 nan 0.000 0.532 10 P HA -0.025 nan 4.420 nan 0.000 0.218 10 P C 1.254 178.488 177.300 -0.111 0.000 1.148 10 P CA 1.306 64.297 63.100 -0.180 0.000 0.822 10 P CB -0.238 31.301 31.700 -0.269 0.000 0.784 11 T N -4.901 109.587 114.554 -0.109 0.000 3.134 11 T HA 0.550 5.025 4.350 0.209 0.000 0.260 11 T C 0.612 175.295 174.700 -0.028 0.000 1.027 11 T CA 0.000 62.066 62.100 -0.058 0.000 0.913 11 T CB -0.179 68.659 68.868 -0.050 0.000 1.046 11 T HN 0.246 nan 8.240 nan 0.000 0.553 12 G N 0.992 109.778 108.800 -0.024 0.000 2.312 12 G HA2 0.180 4.265 3.960 0.209 0.000 0.347 12 G HA3 0.180 4.265 3.960 0.209 0.000 0.347 12 G C -1.701 173.208 174.900 0.016 0.000 1.564 12 G CA -1.255 43.844 45.100 -0.001 0.000 0.981 12 G HN 0.208 nan 8.290 nan 0.000 0.678 13 N N -0.631 118.081 118.700 0.019 0.000 2.530 13 N HA 0.585 5.450 4.740 0.209 0.000 0.273 13 N C 0.326 175.866 175.510 0.050 0.000 1.173 13 N CA 0.279 53.347 53.050 0.030 0.000 0.967 13 N CB 1.806 40.302 38.487 0.017 0.000 1.109 13 N HN 1.434 nan 8.380 nan 0.000 0.453 14 V N -1.565 118.395 119.914 0.076 0.000 2.888 14 V HA 0.634 4.880 4.120 0.209 0.000 0.309 14 V C -0.565 175.601 176.094 0.120 0.000 1.114 14 V CA -0.872 61.498 62.300 0.116 0.000 0.940 14 V CB 2.105 34.032 31.823 0.173 0.000 1.021 14 V HN 0.577 nan 8.190 nan 0.000 0.426 15 E N 3.823 124.092 120.200 0.115 0.000 2.263 15 E HA 0.901 5.376 4.350 0.209 0.000 0.264 15 E C -1.402 175.300 176.600 0.170 0.000 0.923 15 E CA -0.598 55.814 56.400 0.020 0.000 0.802 15 E CB 2.848 32.541 29.700 -0.011 0.000 1.228 15 E HN 0.913 nan 8.360 nan 0.000 0.417 16 F N -2.103 117.870 119.950 0.038 0.000 2.746 16 F HA 0.271 4.926 4.527 0.214 0.000 0.311 16 F C -1.488 174.339 175.800 0.045 0.000 1.135 16 F CA -1.315 56.708 58.000 0.037 0.000 0.954 16 F CB 0.780 39.802 39.000 0.037 0.000 1.276 16 F HN 0.093 nan 8.300 nan 0.000 0.440 17 Q N 1.703 121.655 119.800 0.252 0.000 2.261 17 Q HA 0.430 4.895 4.340 0.209 0.000 0.252 17 Q C -0.883 175.276 176.000 0.266 0.000 0.915 17 Q CA -0.201 55.694 55.803 0.154 0.000 0.915 17 Q CB 2.013 30.807 28.738 0.094 0.000 1.204 17 Q HN 0.864 nan 8.270 nan 0.000 0.421 18 C N 5.346 124.765 119.300 0.198 0.000 2.397 18 C HA 0.540 5.125 4.460 0.209 0.000 0.325 18 C C -2.573 172.511 174.990 0.157 0.000 1.201 18 C CA -1.969 57.196 59.018 0.245 0.000 1.377 18 C CB 1.109 29.044 27.740 0.325 0.000 2.038 18 C HN 0.555 nan 8.230 nan 0.000 0.457 19 P HA 0.135 nan 4.420 nan 0.000 0.271 19 P C 0.272 177.633 177.300 0.101 0.000 1.216 19 P CA 0.448 63.572 63.100 0.040 0.000 0.776 19 P CB 0.648 32.360 31.700 0.020 0.000 0.881 20 D N 1.260 121.695 120.400 0.059 0.000 2.384 20 D HA -0.175 4.591 4.640 0.209 0.000 0.222 20 D C 0.333 176.595 176.300 -0.063 0.000 0.976 20 D CA 0.940 55.012 54.000 0.121 0.000 0.915 20 D CB -0.652 40.270 40.800 0.203 0.000 0.896 20 D HN 0.355 nan 8.370 nan 0.000 0.523 21 D N -0.130 120.217 120.400 -0.088 0.000 2.501 21 D HA 0.111 4.876 4.640 0.209 0.000 0.226 21 D C -0.257 176.027 176.300 -0.027 0.000 1.198 21 D CA -0.678 53.171 54.000 -0.251 0.000 0.830 21 D CB 0.088 40.747 40.800 -0.235 0.000 1.014 21 D HN 0.036 nan 8.370 nan 0.000 0.496 22 V N 1.098 121.140 119.914 0.214 0.000 2.709 22 V HA 0.268 4.513 4.120 0.209 0.000 0.308 22 V C -0.798 175.460 176.094 0.273 0.000 1.062 22 V CA -1.100 61.319 62.300 0.198 0.000 0.901 22 V CB 1.573 33.470 31.823 0.123 0.000 1.003 22 V HN -0.035 nan 8.190 nan 0.000 0.425 23 Y N 3.191 123.558 120.300 0.111 0.000 2.480 23 Y HA 0.214 4.889 4.550 0.208 0.000 0.338 23 Y C 1.664 177.579 175.900 0.025 0.000 1.220 23 Y CA -0.313 57.721 58.100 -0.111 0.000 1.430 23 Y CB 0.172 38.512 38.460 -0.201 0.000 1.311 23 Y HN 0.510 nan 8.280 nan 0.000 0.575 24 I N 1.145 121.844 120.570 0.215 0.000 2.113 24 I HA -0.380 3.915 4.170 0.209 0.000 0.242 24 I C 2.292 178.517 176.117 0.180 0.000 1.064 24 I CA 1.644 63.080 61.300 0.228 0.000 1.320 24 I CB -0.387 37.720 38.000 0.178 0.000 1.028 24 I HN 0.651 nan 8.210 nan 0.000 0.406 25 L N 1.164 122.440 121.223 0.088 0.000 1.989 25 L HA -0.262 4.203 4.340 0.209 0.000 0.211 25 L C 1.966 178.826 176.870 -0.016 0.000 1.071 25 L CA 2.143 56.994 54.840 0.018 0.000 0.749 25 L CB -0.779 41.245 42.059 -0.058 0.000 0.890 25 L HN 0.167 nan 8.230 nan 0.000 0.431 26 D N 0.036 120.448 120.400 0.020 0.000 2.104 26 D HA -0.192 4.573 4.640 0.209 0.000 0.194 26 D C 2.233 178.509 176.300 -0.040 0.000 0.994 26 D CA 1.675 55.672 54.000 -0.004 0.000 0.830 26 D CB -0.455 40.383 40.800 0.063 0.000 0.959 26 D HN 0.528 nan 8.370 nan 0.000 0.452 27 A N 0.958 123.778 122.820 -0.000 0.000 1.883 27 A HA -0.095 4.350 4.320 0.209 0.000 0.217 27 A C 2.319 179.649 177.584 -0.424 0.000 1.186 27 A CA 2.524 54.514 52.037 -0.079 0.000 0.624 27 A CB -0.949 18.144 19.000 0.155 0.000 0.822 27 A HN 0.245 nan 8.150 nan 0.000 0.444 28 A N -0.323 122.215 122.820 -0.469 0.000 1.908 28 A HA -0.202 4.243 4.320 0.209 0.000 0.218 28 A C 1.903 179.277 177.584 -0.349 0.000 1.181 28 A CA 1.818 53.460 52.037 -0.659 0.000 0.627 28 A CB -0.595 18.271 19.000 -0.223 0.000 0.818 28 A HN 0.651 nan 8.150 nan 0.000 0.445 29 E N -0.242 119.843 120.200 -0.191 0.000 2.058 29 E HA -0.222 4.253 4.350 0.209 0.000 0.194 29 E C 1.985 178.512 176.600 -0.121 0.000 0.997 29 E CA 1.465 57.794 56.400 -0.119 0.000 0.801 29 E CB -0.238 29.407 29.700 -0.093 0.000 0.746 29 E HN 0.725 nan 8.360 nan 0.000 0.450 30 E N 0.456 120.574 120.200 -0.137 0.000 2.171 30 E HA -0.207 4.268 4.350 0.209 0.000 0.197 30 E C 1.683 178.210 176.600 -0.122 0.000 0.997 30 E CA 0.807 57.141 56.400 -0.111 0.000 0.810 30 E CB 0.025 29.670 29.700 -0.093 0.000 0.738 30 E HN 0.182 nan 8.360 nan 0.000 0.467 31 E N -0.696 119.383 120.200 -0.201 0.000 2.502 31 E HA 0.010 4.485 4.350 0.209 0.000 0.194 31 E C 1.049 177.585 176.600 -0.107 0.000 1.062 31 E CA 0.599 56.896 56.400 -0.172 0.000 0.867 31 E CB 0.753 30.270 29.700 -0.306 0.000 0.888 31 E HN 0.391 nan 8.360 nan 0.000 0.510 32 G N 1.553 110.296 108.800 -0.095 0.000 2.132 32 G HA2 -0.258 3.827 3.960 0.209 0.000 0.228 32 G HA3 -0.258 3.827 3.960 0.209 0.000 0.228 32 G C 0.260 175.140 174.900 -0.032 0.000 1.000 32 G CA 0.044 45.115 45.100 -0.048 0.000 0.693 32 G HN 0.233 nan 8.290 nan 0.000 0.515 33 I N 0.811 121.348 120.570 -0.055 0.000 2.396 33 I HA 0.312 4.607 4.170 0.209 0.000 0.292 33 I C -0.232 175.899 176.117 0.023 0.000 0.999 33 I CA -0.653 60.642 61.300 -0.008 0.000 1.310 33 I CB 1.365 39.355 38.000 -0.016 0.000 1.404 33 I HN 0.019 nan 8.210 nan 0.000 0.496 34 D N 7.822 128.260 120.400 0.063 0.000 2.359 34 D HA 0.448 5.213 4.640 0.209 0.000 0.230 34 D C -0.855 175.518 176.300 0.120 0.000 1.118 34 D CA -0.103 53.949 54.000 0.086 0.000 0.844 34 D CB 0.705 41.554 40.800 0.082 0.000 1.059 34 D HN 0.311 nan 8.370 nan 0.000 0.493 35 L N 4.487 125.770 121.223 0.100 0.000 2.333 35 L HA 0.542 5.007 4.340 0.209 0.000 0.269 35 L C -1.972 174.908 176.870 0.017 0.000 1.010 35 L CA -2.027 52.837 54.840 0.039 0.000 0.818 35 L CB 1.997 44.080 42.059 0.041 0.000 1.306 35 L HN 0.271 nan 8.230 nan 0.000 0.430 36 P HA 0.286 nan 4.420 nan 0.000 0.274 36 P C -1.606 175.719 177.300 0.042 0.000 1.231 36 P CA 0.045 63.074 63.100 -0.119 0.000 0.790 36 P CB 0.602 32.167 31.700 -0.224 0.000 0.951 37 Y N -1.865 118.375 120.300 -0.101 0.000 2.713 37 Y HA 0.597 5.273 4.550 0.210 0.000 0.335 37 Y C 0.173 176.020 175.900 -0.088 0.000 1.222 37 Y CA -0.512 57.529 58.100 -0.099 0.000 1.061 37 Y CB 0.173 38.580 38.460 -0.089 0.000 1.314 37 Y HN 0.430 nan 8.280 nan 0.000 0.453 38 S N -0.368 115.379 115.700 0.077 0.000 4.567 38 S HA 0.010 4.605 4.470 0.209 0.000 0.167 38 S C 1.583 176.246 174.600 0.104 0.000 1.007 38 S CA 0.578 58.771 58.200 -0.011 0.000 1.212 38 S CB -0.300 62.837 63.200 -0.105 0.000 1.741 38 S HN 1.491 nan 8.310 nan 0.000 0.689 39 C N 2.804 122.116 119.300 0.020 0.000 2.450 39 C HA 0.440 5.025 4.460 0.209 0.000 0.279 39 C C 1.651 176.643 174.990 0.003 0.000 1.335 39 C CA 0.676 59.693 59.018 -0.002 0.000 1.749 39 C CB -1.733 25.974 27.740 -0.054 0.000 1.963 39 C HN 0.785 nan 8.230 nan 0.000 0.501 40 R N -0.268 120.229 120.500 -0.006 0.000 3.953 40 R HA -0.208 4.257 4.340 0.209 0.000 0.340 40 R C 0.657 176.888 176.300 -0.115 0.000 1.195 40 R CA 0.788 56.835 56.100 -0.087 0.000 0.929 40 R CB -2.297 27.926 30.300 -0.127 0.000 1.402 40 R HN 0.819 nan 8.270 nan 0.000 0.540 41 A N -0.026 122.737 122.820 -0.095 0.000 2.589 41 A HA 0.550 4.995 4.320 0.209 0.000 0.283 41 A C 1.317 178.847 177.584 -0.090 0.000 1.187 41 A CA 0.618 52.606 52.037 -0.083 0.000 0.957 41 A CB 0.722 19.697 19.000 -0.041 0.000 1.175 41 A HN 0.801 nan 8.150 nan 0.000 0.532 42 G N 0.436 109.163 108.800 -0.122 0.000 2.198 42 G HA2 -0.246 3.839 3.960 0.209 0.000 0.260 42 G HA3 -0.246 3.839 3.960 0.209 0.000 0.260 42 G C 0.680 175.564 174.900 -0.026 0.000 1.025 42 G CA 1.081 46.130 45.100 -0.084 0.000 0.769 42 G HN 1.711 nan 8.290 nan 0.000 0.507 43 S N -2.118 113.534 115.700 -0.080 0.000 2.730 43 S HA 0.524 5.119 4.470 0.209 0.000 0.244 43 S C 0.877 175.298 174.600 -0.298 0.000 1.022 43 S CA 0.727 58.899 58.200 -0.045 0.000 1.014 43 S CB -0.272 62.926 63.200 -0.003 0.000 0.963 43 S HN 1.831 nan 8.310 nan 0.000 0.540 44 C N 0.584 119.576 119.300 -0.514 0.000 3.259 44 C HA 0.904 5.489 4.460 0.209 0.000 0.328 44 C C 1.523 175.918 174.990 -0.991 0.000 1.425 44 C CA 0.070 58.589 59.018 -0.832 0.000 1.465 44 C CB 0.999 28.497 27.740 -0.402 0.000 1.890 44 C HN 0.389 nan 8.230 nan 0.000 0.450 45 S N 0.329 115.567 115.700 -0.770 0.000 2.556 45 S HA 0.056 4.651 4.470 0.209 0.000 0.216 45 S C 1.291 175.767 174.600 -0.207 0.000 0.970 45 S CA 0.858 58.807 58.200 -0.419 0.000 0.912 45 S CB -0.446 62.604 63.200 -0.250 0.000 0.790 45 S HN 0.822 nan 8.310 nan 0.000 0.504 46 S N 1.992 117.570 115.700 -0.204 0.000 2.365 46 S HA -0.149 4.446 4.470 0.209 0.000 0.225 46 S C 1.892 176.442 174.600 -0.083 0.000 1.039 46 S CA 1.581 59.706 58.200 -0.126 0.000 1.033 46 S CB -0.854 62.275 63.200 -0.119 0.000 0.887 46 S HN 0.978 nan 8.310 nan 0.000 0.447 47 C N 1.741 121.001 119.300 -0.066 0.000 2.559 47 C HA 0.779 5.364 4.460 0.209 0.000 0.300 47 C C 1.032 176.024 174.990 0.003 0.000 1.288 47 C CA -1.530 57.468 59.018 -0.033 0.000 1.699 47 C CB -2.148 25.577 27.740 -0.024 0.000 1.819 47 C HN 0.415 nan 8.230 nan 0.000 0.600 48 A N 0.940 123.778 122.820 0.030 0.000 2.498 48 A HA 0.566 5.011 4.320 0.209 0.000 0.239 48 A C 0.705 178.401 177.584 0.187 0.000 1.068 48 A CA 0.965 53.090 52.037 0.147 0.000 0.766 48 A CB -0.265 18.857 19.000 0.203 0.000 1.003 48 A HN 1.122 nan 8.150 nan 0.000 0.497 49 G N 0.859 109.794 108.800 0.225 0.000 2.798 49 G HA2 0.611 4.696 3.960 0.209 0.000 0.286 49 G HA3 0.611 4.696 3.960 0.209 0.000 0.286 49 G C -1.262 173.692 174.900 0.089 0.000 1.389 49 G CA -0.670 44.521 45.100 0.152 0.000 0.894 49 G HN 0.549 nan 8.290 nan 0.000 0.488 50 K N 0.525 120.883 120.400 -0.070 0.000 2.413 50 K HA 0.331 4.776 4.320 0.209 0.000 0.257 50 K C -1.203 175.320 176.600 -0.129 0.000 0.946 50 K CA -0.770 55.370 56.287 -0.246 0.000 0.823 50 K CB 2.227 34.482 32.500 -0.408 0.000 1.109 50 K HN 0.370 nan 8.250 nan 0.000 0.427 51 L N 4.433 125.590 121.223 -0.109 0.000 2.361 51 L HA 0.118 4.583 4.340 0.209 0.000 0.278 51 L C 0.926 177.745 176.870 -0.085 0.000 1.113 51 L CA 0.584 55.384 54.840 -0.067 0.000 0.849 51 L CB 0.473 42.505 42.059 -0.045 0.000 1.155 51 L HN 0.405 nan 8.230 nan 0.000 0.452 52 K N 2.794 123.152 120.400 -0.069 0.000 2.168 52 K HA 0.266 4.711 4.320 0.209 0.000 0.201 52 K C 0.028 176.595 176.600 -0.054 0.000 1.049 52 K CA 0.652 56.900 56.287 -0.066 0.000 0.974 52 K CB 0.127 32.593 32.500 -0.056 0.000 0.792 52 K HN 0.689 nan 8.250 nan 0.000 0.463 53 T N -0.039 114.485 114.554 -0.050 0.000 2.993 53 T HA 0.577 5.052 4.350 0.209 0.000 0.312 53 T C -0.258 174.411 174.700 -0.051 0.000 1.115 53 T CA -0.168 61.904 62.100 -0.046 0.000 1.027 53 T CB 2.271 71.114 68.868 -0.043 0.000 1.116 53 T HN 0.457 nan 8.240 nan 0.000 0.464 54 G N 1.777 110.545 108.800 -0.053 0.000 2.422 54 G HA2 0.238 4.323 3.960 0.209 0.000 0.607 54 G HA3 0.238 4.323 3.960 0.209 0.000 0.607 54 G C -0.979 173.884 174.900 -0.062 0.000 1.270 54 G CA -0.674 44.386 45.100 -0.067 0.000 0.992 54 G HN 0.927 nan 8.290 nan 0.000 0.499 55 S N -0.904 114.749 115.700 -0.079 0.000 2.568 55 S HA 0.878 5.473 4.470 0.209 0.000 0.293 55 S C -0.312 174.258 174.600 -0.049 0.000 1.089 55 S CA -0.659 57.507 58.200 -0.058 0.000 0.945 55 S CB 1.770 64.927 63.200 -0.071 0.000 1.077 55 S HN 0.777 nan 8.310 nan 0.000 0.485 56 L N 1.844 123.063 121.223 -0.007 0.000 2.376 56 L HA 0.615 5.080 4.340 0.209 0.000 0.258 56 L C -0.785 176.124 176.870 0.066 0.000 1.013 56 L CA -0.961 53.900 54.840 0.034 0.000 0.822 56 L CB 1.730 43.816 42.059 0.045 0.000 1.388 56 L HN 0.501 nan 8.230 nan 0.000 0.413 57 N N 1.092 119.867 118.700 0.125 0.000 2.476 57 N HA 0.259 5.124 4.740 0.209 0.000 0.257 57 N C -0.682 174.925 175.510 0.163 0.000 0.970 57 N CA -0.216 52.928 53.050 0.156 0.000 0.938 57 N CB 1.500 40.118 38.487 0.219 0.000 1.144 57 N HN 0.612 nan 8.380 nan 0.000 0.500 58 Q N 1.765 121.632 119.800 0.112 0.000 2.175 58 Q HA 0.113 4.578 4.340 0.209 0.000 0.225 58 Q C -0.137 175.916 176.000 0.088 0.000 0.837 58 Q CA -0.363 55.491 55.803 0.085 0.000 1.032 58 Q CB 0.668 29.446 28.738 0.067 0.000 1.137 58 Q HN 0.563 nan 8.270 nan 0.000 0.483 59 D N 1.590 122.060 120.400 0.117 0.000 2.158 59 D HA -0.173 4.592 4.640 0.209 0.000 0.197 59 D C 0.851 177.211 176.300 0.100 0.000 0.995 59 D CA 1.339 55.402 54.000 0.105 0.000 0.846 59 D CB 0.168 41.043 40.800 0.125 0.000 0.941 59 D HN 0.241 nan 8.370 nan 0.000 0.456 60 D N 0.215 120.689 120.400 0.124 0.000 2.371 60 D HA -0.045 4.720 4.640 0.209 0.000 0.221 60 D C 0.847 177.171 176.300 0.040 0.000 0.986 60 D CA 0.312 54.374 54.000 0.103 0.000 0.899 60 D CB -0.133 40.762 40.800 0.158 0.000 0.902 60 D HN 0.416 nan 8.370 nan 0.000 0.530 61 Q N -0.050 119.769 119.800 0.031 0.000 2.260 61 Q HA 0.404 4.869 4.340 0.209 0.000 0.242 61 Q C 0.514 176.547 176.000 0.055 0.000 0.932 61 Q CA -0.319 55.498 55.803 0.024 0.000 0.891 61 Q CB 1.456 30.212 28.738 0.030 0.000 1.222 61 Q HN -0.117 nan 8.270 nan 0.000 0.453 62 S N 0.483 116.231 115.700 0.079 0.000 2.787 62 S HA 0.162 4.758 4.470 0.209 0.000 0.255 62 S C 0.530 175.203 174.600 0.122 0.000 1.051 62 S CA -0.360 57.889 58.200 0.082 0.000 1.124 62 S CB -0.312 62.928 63.200 0.065 0.000 1.104 62 S HN 0.596 nan 8.310 nan 0.000 0.623 63 F N 2.790 122.724 119.950 -0.027 0.000 2.262 63 F HA 0.496 5.148 4.527 0.207 0.000 0.292 63 F C 0.389 176.164 175.800 -0.042 0.000 1.081 63 F CA -0.032 57.945 58.000 -0.038 0.000 1.355 63 F CB -0.043 38.927 39.000 -0.050 0.000 1.069 63 F HN 0.036 nan 8.300 nan 0.000 0.506 64 L N 1.907 123.093 121.223 -0.061 0.000 2.417 64 L HA 0.169 4.634 4.340 0.209 0.000 0.268 64 L C -0.196 176.589 176.870 -0.141 0.000 1.158 64 L CA -0.783 53.950 54.840 -0.178 0.000 0.819 64 L CB 0.236 42.309 42.059 0.023 0.000 1.112 64 L HN 0.229 nan 8.230 nan 0.000 0.458 65 D N -0.041 120.261 120.400 -0.163 0.000 2.354 65 D HA 0.009 4.774 4.640 0.209 0.000 0.247 65 D C 0.460 176.741 176.300 -0.031 0.000 1.138 65 D CA -0.514 53.428 54.000 -0.096 0.000 0.958 65 D CB 0.712 41.444 40.800 -0.113 0.000 1.144 65 D HN 0.394 nan 8.370 nan 0.000 0.458 66 D N 0.060 120.452 120.400 -0.014 0.000 2.158 66 D HA -0.164 4.601 4.640 0.209 0.000 0.197 66 D C 1.004 177.318 176.300 0.023 0.000 0.995 66 D CA 1.200 55.206 54.000 0.009 0.000 0.846 66 D CB -0.011 40.793 40.800 0.007 0.000 0.941 66 D HN 0.463 nan 8.370 nan 0.000 0.456 67 D N 0.483 120.892 120.400 0.015 0.000 2.117 67 D HA -0.105 4.660 4.640 0.209 0.000 0.198 67 D C 2.180 178.527 176.300 0.079 0.000 0.982 67 D CA 0.761 54.781 54.000 0.033 0.000 0.828 67 D CB -0.183 40.628 40.800 0.017 0.000 0.967 67 D HN 0.275 nan 8.370 nan 0.000 0.464 68 Q N -0.265 119.581 119.800 0.077 0.000 2.084 68 Q HA -0.104 4.361 4.340 0.209 0.000 0.202 68 Q C 2.160 178.321 176.000 0.268 0.000 0.978 68 Q CA 0.646 56.563 55.803 0.190 0.000 0.844 68 Q CB 0.083 28.838 28.738 0.029 0.000 0.898 68 Q HN 0.289 nan 8.270 nan 0.000 0.426 69 I N 1.254 121.913 120.570 0.149 0.000 2.163 69 I HA -0.262 4.033 4.170 0.209 0.000 0.243 69 I C 1.578 177.750 176.117 0.091 0.000 1.085 69 I CA 1.476 62.851 61.300 0.125 0.000 1.347 69 I CB -0.985 37.061 38.000 0.077 0.000 1.044 69 I HN 0.210 nan 8.210 nan 0.000 0.408 70 D N 0.738 121.181 120.400 0.073 0.000 2.149 70 D HA -0.185 4.580 4.640 0.209 0.000 0.198 70 D C 2.150 178.473 176.300 0.038 0.000 0.990 70 D CA 0.976 55.003 54.000 0.045 0.000 0.839 70 D CB -0.154 40.669 40.800 0.038 0.000 0.948 70 D HN 0.366 nan 8.370 nan 0.000 0.460 71 E N -0.678 119.569 120.200 0.079 0.000 2.268 71 E HA -0.033 4.442 4.350 0.209 0.000 0.195 71 E C 1.099 177.644 176.600 -0.092 0.000 0.995 71 E CA 0.867 57.293 56.400 0.044 0.000 0.836 71 E CB 0.170 29.986 29.700 0.193 0.000 0.763 71 E HN 0.375 nan 8.360 nan 0.000 0.491 72 G N 0.627 109.397 108.800 -0.050 0.000 2.154 72 G HA2 -0.197 3.889 3.960 0.209 0.000 0.186 72 G HA3 -0.197 3.889 3.960 0.209 0.000 0.186 72 G C -0.417 174.402 174.900 -0.135 0.000 1.000 72 G CA -0.201 44.832 45.100 -0.111 0.000 0.664 72 G HN 0.116 nan 8.290 nan 0.000 0.513 73 W N -0.203 121.108 121.300 0.019 0.000 2.190 73 W HA 0.525 5.311 4.660 0.209 0.000 0.330 73 W C 0.485 177.023 176.519 0.031 0.000 1.299 73 W CA -0.380 56.983 57.345 0.030 0.000 1.215 73 W CB 1.209 30.693 29.460 0.040 0.000 1.147 73 W HN 0.177 nan 8.180 nan 0.000 0.563 74 V N 4.161 124.252 119.914 0.295 0.000 2.841 74 V HA 0.392 4.637 4.120 0.209 0.000 0.310 74 V C -0.485 175.705 176.094 0.160 0.000 1.090 74 V CA -1.272 61.131 62.300 0.171 0.000 0.930 74 V CB 1.819 33.701 31.823 0.098 0.000 1.014 74 V HN 0.274 nan 8.190 nan 0.000 0.425 75 L N 3.204 124.483 121.223 0.093 0.000 2.277 75 L HA 0.315 4.780 4.340 0.209 0.000 0.284 75 L C 1.655 178.509 176.870 -0.028 0.000 1.028 75 L CA -0.262 54.596 54.840 0.031 0.000 0.835 75 L CB 1.595 43.658 42.059 0.007 0.000 1.215 75 L HN 0.979 nan 8.230 nan 0.000 0.425 76 T N -2.976 111.569 114.554 -0.015 0.000 2.929 76 T HA -0.175 4.300 4.350 0.209 0.000 0.271 76 T C 1.648 176.281 174.700 -0.112 0.000 1.085 76 T CA 1.079 63.164 62.100 -0.025 0.000 1.125 76 T CB -0.435 68.447 68.868 0.024 0.000 0.874 76 T HN 0.823 nan 8.240 nan 0.000 0.494 77 C N 0.538 119.728 119.300 -0.183 0.000 2.522 77 C HA 0.761 5.346 4.460 0.209 0.000 0.271 77 C C 2.202 176.755 174.990 -0.729 0.000 1.425 77 C CA -0.472 58.346 59.018 -0.333 0.000 1.751 77 C CB -1.483 26.098 27.740 -0.265 0.000 1.775 77 C HN 0.633 nan 8.230 nan 0.000 0.557 78 A N -0.273 122.198 122.820 -0.582 0.000 2.605 78 A HA 0.774 5.219 4.320 0.209 0.000 0.292 78 A C 0.568 177.941 177.584 -0.351 0.000 1.055 78 A CA 0.549 52.128 52.037 -0.763 0.000 0.969 78 A CB -0.462 18.309 19.000 -0.382 0.000 1.236 78 A HN 0.852 nan 8.150 nan 0.000 0.534 79 A N 0.038 122.733 122.820 -0.207 0.000 2.331 79 A HA 0.730 5.176 4.320 0.209 0.000 0.320 79 A C -1.174 176.393 177.584 -0.028 0.000 1.138 79 A CA -0.350 51.657 52.037 -0.052 0.000 0.790 79 A CB 0.479 19.482 19.000 0.005 0.000 1.206 79 A HN 0.308 nan 8.150 nan 0.000 0.470 80 Y N 2.659 123.086 120.300 0.212 0.000 2.342 80 Y HA 0.489 5.164 4.550 0.208 0.000 0.334 80 Y C -2.073 173.886 175.900 0.099 0.000 1.067 80 Y CA -2.598 55.595 58.100 0.156 0.000 1.128 80 Y CB 1.347 39.869 38.460 0.104 0.000 1.200 80 Y HN 0.471 nan 8.280 nan 0.000 0.464 81 P HA 0.072 nan 4.420 nan 0.000 0.280 81 P C 0.377 177.688 177.300 0.019 0.000 1.244 81 P CA -0.205 62.960 63.100 0.108 0.000 0.784 81 P CB 1.667 33.449 31.700 0.136 0.000 0.913 82 V N 0.028 119.845 119.914 -0.162 0.000 3.578 82 V HA 0.294 4.539 4.120 0.209 0.000 0.290 82 V C 0.414 176.043 176.094 -0.776 0.000 1.376 82 V CA 0.627 62.761 62.300 -0.276 0.000 1.083 82 V CB -0.606 31.166 31.823 -0.085 0.000 0.911 82 V HN 0.716 nan 8.190 nan 0.000 0.433 83 S N -1.389 113.752 115.700 -0.932 0.000 2.703 83 S HA 0.447 5.042 4.470 0.209 0.000 0.273 83 S C -1.539 172.743 174.600 -0.530 0.000 1.178 83 S CA -0.701 56.965 58.200 -0.890 0.000 0.838 83 S CB 1.275 64.262 63.200 -0.355 0.000 1.178 83 S HN 0.133 nan 8.310 nan 0.000 0.494 84 D N 0.900 121.168 120.400 -0.219 0.000 2.423 84 D HA 0.496 5.261 4.640 0.209 0.000 0.238 84 D C 0.173 176.416 176.300 -0.096 0.000 1.142 84 D CA 0.325 54.283 54.000 -0.070 0.000 0.884 84 D CB 1.223 42.016 40.800 -0.012 0.000 1.199 84 D HN 1.030 nan 8.370 nan 0.000 0.438 85 V N -1.343 118.523 119.914 -0.079 0.000 3.087 85 V HA 0.684 4.929 4.120 0.209 0.000 0.306 85 V C -0.465 175.586 176.094 -0.073 0.000 1.187 85 V CA -0.815 61.441 62.300 -0.074 0.000 0.999 85 V CB 2.170 33.955 31.823 -0.064 0.000 1.049 85 V HN 0.413 nan 8.190 nan 0.000 0.431 86 T N 4.501 119.021 114.554 -0.057 0.000 2.779 86 T HA 0.789 5.264 4.350 0.209 0.000 0.280 86 T C -0.468 174.208 174.700 -0.039 0.000 0.987 86 T CA -0.069 62.001 62.100 -0.050 0.000 0.966 86 T CB 0.934 69.776 68.868 -0.043 0.000 0.933 86 T HN 0.680 nan 8.240 nan 0.000 0.442 87 I N 2.447 123.002 120.570 -0.024 0.000 2.533 87 I HA 0.297 4.592 4.170 0.209 0.000 0.290 87 I C -0.035 176.089 176.117 0.012 0.000 1.056 87 I CA -0.847 60.449 61.300 -0.007 0.000 1.057 87 I CB 2.425 40.435 38.000 0.017 0.000 1.240 87 I HN 0.522 nan 8.210 nan 0.000 0.423 88 E N 4.804 125.004 120.200 0.000 0.000 2.194 88 E HA 0.278 4.753 4.350 0.209 0.000 0.284 88 E C -0.178 176.464 176.600 0.070 0.000 1.035 88 E CA -0.377 56.036 56.400 0.022 0.000 0.836 88 E CB 1.314 31.006 29.700 -0.013 0.000 1.070 88 E HN 0.630 nan 8.360 nan 0.000 0.401 89 T N -0.352 114.283 114.554 0.135 0.000 2.884 89 T HA 0.206 4.681 4.350 0.209 0.000 0.277 89 T C 0.018 174.905 174.700 0.312 0.000 0.976 89 T CA -0.740 61.490 62.100 0.216 0.000 0.956 89 T CB 0.382 69.434 68.868 0.306 0.000 1.113 89 T HN 0.662 nan 8.240 nan 0.000 0.554 90 H N -0.554 118.559 119.070 0.071 0.000 2.672 90 H HA -0.062 4.619 4.556 0.208 0.000 0.325 90 H C 0.162 175.542 175.328 0.086 0.000 1.158 90 H CA 0.531 56.619 56.048 0.066 0.000 1.134 90 H CB -1.358 28.432 29.762 0.048 0.000 1.553 90 H HN 0.430 nan 8.280 nan 0.000 0.419 91 K N 0.548 121.068 120.400 0.201 0.000 2.413 91 K HA 0.084 4.530 4.320 0.209 0.000 0.204 91 K C 1.881 178.643 176.600 0.270 0.000 1.041 91 K CA 0.330 56.773 56.287 0.258 0.000 1.082 91 K CB 0.628 33.328 32.500 0.334 0.000 0.871 91 K HN 0.478 nan 8.250 nan 0.000 0.535 92 K N 1.838 122.326 120.400 0.148 0.000 2.089 92 K HA -0.197 4.248 4.320 0.209 0.000 0.210 92 K C 1.169 177.793 176.600 0.040 0.000 1.048 92 K CA 1.845 58.166 56.287 0.057 0.000 0.926 92 K CB 0.135 32.636 32.500 0.001 0.000 0.714 92 K HN -0.086 nan 8.250 nan 0.000 0.448 93 E N 0.124 120.367 120.200 0.071 0.000 2.482 93 E HA -0.053 4.422 4.350 0.209 0.000 0.196 93 E C 0.782 177.431 176.600 0.083 0.000 1.047 93 E CA 0.656 57.090 56.400 0.057 0.000 0.869 93 E CB 0.375 30.109 29.700 0.058 0.000 0.836 93 E HN 0.406 nan 8.360 nan 0.000 0.520 94 E N -0.431 119.862 120.200 0.153 0.000 2.489 94 E HA 0.054 4.529 4.350 0.209 0.000 0.204 94 E C -0.102 176.642 176.600 0.240 0.000 1.006 94 E CA -0.314 56.223 56.400 0.228 0.000 0.936 94 E CB 0.440 30.338 29.700 0.330 0.000 1.002 94 E HN 0.096 nan 8.360 nan 0.000 0.488 95 L N 2.322 123.529 121.223 -0.025 0.000 2.453 95 L HA 0.080 4.545 4.340 0.209 0.000 0.272 95 L C 0.089 176.806 176.870 -0.255 0.000 1.182 95 L CA 0.871 55.378 54.840 -0.554 0.000 0.858 95 L CB 0.630 42.295 42.059 -0.656 0.000 1.120 95 L HN -0.012 nan 8.230 nan 0.000 0.474 96 T N 2.140 116.537 114.554 -0.263 0.000 2.816 96 T HA 0.867 5.342 4.350 0.209 0.000 0.299 96 T C -0.299 174.306 174.700 -0.158 0.000 1.230 96 T CA -0.433 61.595 62.100 -0.121 0.000 1.007 96 T CB 0.918 69.784 68.868 -0.003 0.000 1.289 96 T HN 0.862 nan 8.240 nan 0.000 0.508 97 A N 0.000 122.757 122.820 -0.105 0.000 2.254 97 A HA 0.000 4.445 4.320 0.209 0.000 0.244 97 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 97 A CB 0.000 18.931 19.000 -0.114 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486