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 1ida_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.255 177.300 -0.076 0.000 1.155 1 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 1 P CB 0.000 31.612 31.700 -0.147 0.000 0.726 2 Q N 0.525 120.204 119.800 -0.203 0.000 2.372 2 Q HA 0.740 5.080 4.340 0.000 0.000 0.273 2 Q C -1.394 174.472 176.000 -0.224 0.000 1.078 2 Q CA -0.618 55.136 55.803 -0.081 0.000 0.806 2 Q CB 2.519 31.247 28.738 -0.016 0.000 1.332 2 Q HN 0.277 nan 8.270 nan 0.000 0.435 3 F N 1.006 120.975 119.950 0.031 0.000 2.460 3 F HA 0.314 4.841 4.527 0.000 0.000 0.341 3 F C 0.484 176.311 175.800 0.046 0.000 1.130 3 F CA -0.790 57.232 58.000 0.037 0.000 0.962 3 F CB 2.012 41.032 39.000 0.033 0.000 1.171 3 F HN 0.518 nan 8.300 nan 0.000 0.436 4 S N 3.326 119.148 115.700 0.203 0.000 2.592 4 S HA 0.448 4.918 4.470 0.000 0.000 0.271 4 S C 0.201 174.925 174.600 0.207 0.000 1.326 4 S CA -0.618 57.685 58.200 0.172 0.000 1.024 4 S CB 0.832 64.112 63.200 0.133 0.000 0.921 4 S HN 0.693 nan 8.310 nan 0.000 0.527 5 L N 2.439 123.771 121.223 0.183 0.000 2.728 5 L HA 0.222 4.562 4.340 0.000 0.000 0.235 5 L C 1.625 178.591 176.870 0.161 0.000 1.197 5 L CA -0.345 54.584 54.840 0.148 0.000 0.992 5 L CB -0.315 41.799 42.059 0.091 0.000 1.263 5 L HN 0.846 nan 8.230 nan 0.000 0.484 6 W N 1.572 122.894 121.300 0.038 0.000 2.335 6 W HA -0.120 4.540 4.660 0.000 0.000 0.311 6 W C 0.756 177.289 176.519 0.024 0.000 1.213 6 W CA 1.148 58.509 57.345 0.025 0.000 1.274 6 W CB 0.416 29.889 29.460 0.022 0.000 1.148 6 W HN 0.008 nan 8.180 nan 0.000 0.498 7 K N 0.816 121.225 120.400 0.015 0.000 2.185 7 K HA 0.306 4.626 4.320 0.000 0.000 0.240 7 K C 0.010 176.595 176.600 -0.025 0.000 0.983 7 K CA -0.730 55.516 56.287 -0.069 0.000 0.873 7 K CB 0.806 33.328 32.500 0.036 0.000 1.118 7 K HN -0.053 nan 8.250 nan 0.000 0.441 8 R N 2.062 122.530 120.500 -0.054 0.000 2.489 8 R HA 0.079 4.419 4.340 0.000 0.000 0.287 8 R C -1.922 174.365 176.300 -0.023 0.000 1.053 8 R CA -1.296 54.774 56.100 -0.050 0.000 1.036 8 R CB -0.290 29.969 30.300 -0.069 0.000 0.966 8 R HN 0.286 nan 8.270 nan 0.000 0.432 9 P HA 0.069 nan 4.420 nan 0.000 0.256 9 P C -0.645 176.534 177.300 -0.202 0.000 1.688 9 P CA 0.064 63.075 63.100 -0.149 0.000 1.162 9 P CB 0.280 31.773 31.700 -0.345 0.000 1.870 10 V N 4.228 124.101 119.914 -0.068 0.000 2.435 10 V HA 0.443 4.563 4.120 0.000 0.000 0.290 10 V C 0.714 176.792 176.094 -0.026 0.000 1.030 10 V CA -0.616 61.632 62.300 -0.086 0.000 0.881 10 V CB 2.052 33.834 31.823 -0.068 0.000 0.983 10 V HN 0.350 nan 8.190 nan 0.000 0.445 11 V N 1.616 121.482 119.914 -0.080 0.000 3.141 11 V HA 0.717 4.837 4.120 0.000 0.000 0.312 11 V C -0.229 175.806 176.094 -0.099 0.000 1.157 11 V CA -0.703 61.584 62.300 -0.022 0.000 1.041 11 V CB 2.079 33.929 31.823 0.044 0.000 1.071 11 V HN 0.661 nan 8.190 nan 0.000 0.441 12 T N 2.002 116.521 114.554 -0.059 0.000 2.806 12 T HA 0.783 5.133 4.350 0.000 0.000 0.290 12 T C -0.024 174.615 174.700 -0.101 0.000 0.966 12 T CA 0.387 62.415 62.100 -0.120 0.000 1.060 12 T CB 1.062 69.875 68.868 -0.091 0.000 0.927 12 T HN 1.389 nan 8.240 nan 0.000 0.485 13 A N 3.033 125.740 122.820 -0.188 0.000 2.401 13 A HA 0.753 5.073 4.320 0.000 0.000 0.310 13 A C -1.696 175.788 177.584 -0.167 0.000 1.075 13 A CA -0.743 51.267 52.037 -0.046 0.000 0.746 13 A CB 1.029 20.039 19.000 0.015 0.000 1.277 13 A HN 0.793 nan 8.150 nan 0.000 0.425 14 Y N 1.000 121.339 120.300 0.065 0.000 2.331 14 Y HA 0.514 5.064 4.550 0.000 0.000 0.338 14 Y C 0.030 175.974 175.900 0.074 0.000 0.976 14 Y CA -0.173 57.957 58.100 0.049 0.000 1.137 14 Y CB 1.472 39.954 38.460 0.036 0.000 1.172 14 Y HN 0.452 nan 8.280 nan 0.000 0.478 15 I N 4.457 125.118 120.570 0.153 0.000 2.330 15 I HA 0.176 4.346 4.170 0.000 0.000 0.286 15 I C -0.283 175.879 176.117 0.076 0.000 1.025 15 I CA -0.505 60.864 61.300 0.114 0.000 1.197 15 I CB 0.846 38.901 38.000 0.092 0.000 1.358 15 I HN 0.629 nan 8.210 nan 0.000 0.467 16 E N 5.032 125.275 120.200 0.071 0.000 2.297 16 E HA -0.255 4.095 4.350 0.000 0.000 0.228 16 E C 1.103 177.745 176.600 0.071 0.000 1.213 16 E CA 0.988 57.416 56.400 0.046 0.000 0.712 16 E CB -1.299 28.404 29.700 0.005 0.000 1.202 16 E HN 1.192 nan 8.360 nan 0.000 0.376 17 G N -0.182 108.693 108.800 0.126 0.000 2.184 17 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 17 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 17 G C 0.180 175.247 174.900 0.279 0.000 0.975 17 G CA 0.843 46.047 45.100 0.173 0.000 0.642 17 G HN 0.384 nan 8.290 nan 0.000 0.536 18 Q N 1.258 121.163 119.800 0.176 0.000 2.271 18 Q HA 0.506 4.846 4.340 0.000 0.000 0.258 18 Q C -2.483 173.466 176.000 -0.085 0.000 0.936 18 Q CA -2.098 53.753 55.803 0.079 0.000 0.909 18 Q CB 2.322 31.067 28.738 0.012 0.000 1.253 18 Q HN 0.249 nan 8.270 nan 0.000 0.440 19 P HA 0.078 nan 4.420 nan 0.000 0.276 19 P C -0.959 176.156 177.300 -0.308 0.000 1.235 19 P CA -0.167 62.580 63.100 -0.588 0.000 0.772 19 P CB 0.903 32.260 31.700 -0.571 0.000 0.871 20 V N -0.548 119.181 119.914 -0.308 0.000 3.049 20 V HA 0.587 4.707 4.120 0.000 0.000 0.309 20 V C -0.557 175.394 176.094 -0.238 0.000 1.148 20 V CA -1.304 60.867 62.300 -0.214 0.000 0.990 20 V CB 2.092 33.815 31.823 -0.166 0.000 1.039 20 V HN 0.238 nan 8.190 nan 0.000 0.430 21 E N 1.741 121.822 120.200 -0.198 0.000 2.200 21 E HA 0.648 4.998 4.350 0.000 0.000 0.283 21 E C -0.467 175.980 176.600 -0.255 0.000 1.015 21 E CA -0.211 56.070 56.400 -0.199 0.000 0.819 21 E CB 1.562 31.179 29.700 -0.137 0.000 1.081 21 E HN 1.191 nan 8.360 nan 0.000 0.397 22 V N 2.232 121.937 119.914 -0.347 0.000 2.823 22 V HA 0.623 4.743 4.120 0.000 0.000 0.312 22 V C -0.966 174.926 176.094 -0.338 0.000 1.072 22 V CA -1.301 60.721 62.300 -0.463 0.000 0.937 22 V CB 1.635 32.839 31.823 -1.032 0.000 1.013 22 V HN 0.563 nan 8.190 nan 0.000 0.430 23 L N 4.559 125.630 121.223 -0.253 0.000 2.275 23 L HA 0.579 4.919 4.340 0.000 0.000 0.288 23 L C -0.380 176.402 176.870 -0.146 0.000 1.046 23 L CA -0.246 54.489 54.840 -0.175 0.000 0.805 23 L CB 0.914 42.901 42.059 -0.119 0.000 1.193 23 L HN 0.730 nan 8.230 nan 0.000 0.426 24 L N 5.110 126.231 121.223 -0.171 0.000 2.342 24 L HA 0.315 4.655 4.340 0.000 0.000 0.285 24 L C -0.385 176.430 176.870 -0.093 0.000 1.095 24 L CA -0.079 54.686 54.840 -0.125 0.000 0.843 24 L CB 0.198 42.095 42.059 -0.270 0.000 1.201 24 L HN 0.578 nan 8.230 nan 0.000 0.445 25 D N 2.001 122.385 120.400 -0.027 0.000 2.464 25 D HA 0.108 4.748 4.640 0.000 0.000 0.243 25 D C 1.265 177.558 176.300 -0.012 0.000 1.104 25 D CA -0.319 53.668 54.000 -0.023 0.000 0.883 25 D CB 1.489 42.283 40.800 -0.010 0.000 1.050 25 D HN 0.582 nan 8.370 nan 0.000 0.524 26 T N -0.369 114.173 114.554 -0.021 0.000 3.007 26 T HA 0.002 4.352 4.350 0.000 0.000 0.270 26 T C 1.686 176.380 174.700 -0.010 0.000 1.107 26 T CA 0.693 62.786 62.100 -0.011 0.000 1.118 26 T CB 0.132 68.994 68.868 -0.010 0.000 0.889 26 T HN 0.289 nan 8.240 nan 0.000 0.506 27 G N 0.677 109.469 108.800 -0.014 0.000 2.777 27 G HA2 0.497 4.457 3.960 0.000 0.000 0.211 27 G HA3 0.497 4.457 3.960 0.000 0.000 0.211 27 G C 0.502 175.393 174.900 -0.015 0.000 1.149 27 G CA 0.052 45.143 45.100 -0.015 0.000 0.785 27 G HN 0.809 nan 8.290 nan 0.000 0.536 28 A N 0.522 123.336 122.820 -0.010 0.000 2.274 28 A HA 0.532 4.852 4.320 0.000 0.000 0.309 28 A C 0.609 178.192 177.584 -0.003 0.000 1.226 28 A CA -0.461 51.571 52.037 -0.007 0.000 0.853 28 A CB 0.800 19.801 19.000 0.002 0.000 1.146 28 A HN 0.060 nan 8.150 nan 0.000 0.518 29 D N 0.825 121.223 120.400 -0.005 0.000 2.234 29 D HA -0.000 4.640 4.640 0.000 0.000 0.205 29 D C -0.100 176.199 176.300 -0.001 0.000 0.962 29 D CA 1.252 55.251 54.000 -0.003 0.000 0.855 29 D CB 0.300 41.099 40.800 -0.000 0.000 0.951 29 D HN 0.591 nan 8.370 nan 0.000 0.500 30 D N -0.454 119.948 120.400 0.003 0.000 2.414 30 D HA 0.364 5.004 4.640 0.000 0.000 0.241 30 D C -0.502 175.808 176.300 0.017 0.000 1.008 30 D CA -0.436 53.568 54.000 0.007 0.000 1.001 30 D CB 1.780 42.588 40.800 0.014 0.000 1.277 30 D HN -0.300 nan 8.370 nan 0.000 0.538 31 S N 0.233 115.945 115.700 0.020 0.000 2.473 31 S HA 0.651 5.121 4.470 0.000 0.000 0.307 31 S C -0.334 174.313 174.600 0.079 0.000 1.094 31 S CA -0.671 57.563 58.200 0.056 0.000 1.070 31 S CB 1.042 64.233 63.200 -0.016 0.000 1.019 31 S HN 0.390 nan 8.310 nan 0.000 0.480 32 I N 3.366 123.999 120.570 0.104 0.000 2.571 32 I HA 0.703 4.873 4.170 0.000 0.000 0.289 32 I C -1.406 174.758 176.117 0.078 0.000 1.115 32 I CA -0.642 60.705 61.300 0.078 0.000 1.045 32 I CB 1.417 39.444 38.000 0.045 0.000 1.238 32 I HN 0.474 nan 8.210 nan 0.000 0.424 33 V N 7.051 127.004 119.914 0.066 0.000 2.823 33 V HA 0.947 5.067 4.120 0.000 0.000 0.312 33 V C -0.668 175.430 176.094 0.007 0.000 1.072 33 V CA -0.125 62.197 62.300 0.036 0.000 0.937 33 V CB 1.953 33.812 31.823 0.060 0.000 1.013 33 V HN 0.891 nan 8.190 nan 0.000 0.430 34 A N 3.601 126.412 122.820 -0.015 0.000 2.350 34 A HA 0.781 5.101 4.320 0.000 0.000 0.324 34 A C 0.704 178.269 177.584 -0.032 0.000 1.118 34 A CA -0.031 51.993 52.037 -0.022 0.000 0.783 34 A CB 1.349 20.335 19.000 -0.024 0.000 1.236 34 A HN 2.541 nan 8.150 nan 0.000 0.457 35 G N 0.611 109.392 108.800 -0.031 0.000 2.256 35 G HA2 -0.079 3.881 3.960 0.000 0.000 0.272 35 G HA3 -0.079 3.881 3.960 0.000 0.000 0.272 35 G C -0.129 174.747 174.900 -0.041 0.000 1.076 35 G CA 0.591 45.671 45.100 -0.034 0.000 0.882 35 G HN 2.050 nan 8.290 nan 0.000 0.497 36 I N -3.300 117.241 120.570 -0.048 0.000 2.619 36 I HA 0.862 5.032 4.170 0.000 0.000 0.292 36 I C -0.696 175.375 176.117 -0.077 0.000 1.100 36 I CA -1.616 59.649 61.300 -0.059 0.000 1.043 36 I CB 2.300 40.260 38.000 -0.066 0.000 1.239 36 I HN 0.024 nan 8.210 nan 0.000 0.420 37 E N 5.386 125.544 120.200 -0.070 0.000 2.134 37 E HA 0.451 4.801 4.350 0.000 0.000 0.278 37 E C -0.895 175.628 176.600 -0.129 0.000 0.959 37 E CA -0.405 55.954 56.400 -0.069 0.000 0.783 37 E CB 1.664 31.350 29.700 -0.022 0.000 1.095 37 E HN 0.854 nan 8.360 nan 0.000 0.399 38 L N 3.917 124.985 121.223 -0.259 0.000 2.728 38 L HA 0.469 4.809 4.340 0.000 0.000 0.238 38 L C 0.899 177.689 176.870 -0.133 0.000 1.143 38 L CA 0.298 54.876 54.840 -0.436 0.000 0.937 38 L CB -0.174 41.170 42.059 -1.191 0.000 1.225 38 L HN 0.885 nan 8.230 nan 0.000 0.507 39 G N 0.598 109.460 108.800 0.102 0.000 2.500 39 G HA2 -0.270 3.690 3.960 0.000 0.000 0.209 39 G HA3 -0.270 3.690 3.960 0.000 0.000 0.209 39 G C -0.150 175.021 174.900 0.452 0.000 1.283 39 G CA 0.021 45.268 45.100 0.245 0.000 0.960 39 G HN 0.197 nan 8.290 nan 0.000 0.528 40 N N 0.061 118.962 118.700 0.335 0.000 2.356 40 N HA 0.102 4.842 4.740 0.000 0.000 0.178 40 N C 0.796 176.364 175.510 0.098 0.000 1.075 40 N CA 0.404 53.617 53.050 0.273 0.000 0.889 40 N CB 0.246 38.815 38.487 0.136 0.000 0.999 40 N HN 0.428 nan 8.380 nan 0.000 0.464 41 N N 1.122 119.900 118.700 0.130 0.000 2.807 41 N HA 0.052 4.792 4.740 0.000 0.000 0.259 41 N C -1.491 173.945 175.510 -0.123 0.000 1.149 41 N CA -0.322 52.712 53.050 -0.026 0.000 1.042 41 N CB -0.278 38.215 38.487 0.009 0.000 1.367 41 N HN 0.207 nan 8.380 nan 0.000 0.516 42 Y N -0.639 119.461 120.300 -0.332 0.000 2.638 42 Y HA 0.758 5.308 4.550 -0.000 0.000 0.339 42 Y C -0.887 174.842 175.900 -0.285 0.000 1.084 42 Y CA -1.492 56.264 58.100 -0.574 0.000 1.068 42 Y CB 0.704 38.558 38.460 -1.010 0.000 1.294 42 Y HN 0.146 nan 8.280 nan 0.000 0.480 43 S N 0.904 116.578 115.700 -0.043 0.000 2.538 43 S HA 0.686 5.156 4.470 0.000 0.000 0.288 43 S C -3.272 171.416 174.600 0.147 0.000 1.108 43 S CA -1.772 56.419 58.200 -0.014 0.000 0.971 43 S CB 1.950 65.115 63.200 -0.058 0.000 1.041 43 S HN 0.607 nan 8.310 nan 0.000 0.483 44 P HA 0.485 nan 4.420 nan 0.000 0.276 44 P C -1.016 176.324 177.300 0.066 0.000 1.230 44 P CA -0.404 62.778 63.100 0.136 0.000 0.776 44 P CB 0.500 32.276 31.700 0.127 0.000 0.888 45 K N 2.397 122.831 120.400 0.057 0.000 2.435 45 K HA 0.596 4.916 4.320 0.000 0.000 0.251 45 K C -0.769 175.869 176.600 0.064 0.000 0.954 45 K CA -1.087 55.231 56.287 0.052 0.000 0.820 45 K CB 1.500 34.030 32.500 0.050 0.000 1.292 45 K HN 0.310 nan 8.250 nan 0.000 0.436 46 I N 1.384 122.002 120.570 0.080 0.000 2.362 46 I HA 0.330 4.500 4.170 0.000 0.000 0.289 46 I C -0.590 175.647 176.117 0.201 0.000 0.994 46 I CA -0.712 60.667 61.300 0.131 0.000 1.158 46 I CB 1.787 39.841 38.000 0.090 0.000 1.315 46 I HN 0.141 nan 8.210 nan 0.000 0.451 47 V N 6.295 126.331 119.914 0.203 0.000 2.604 47 V HA 0.850 4.970 4.120 0.000 0.000 0.305 47 V C 0.088 176.182 176.094 -0.001 0.000 1.043 47 V CA -0.346 62.031 62.300 0.128 0.000 0.888 47 V CB 1.842 33.693 31.823 0.048 0.000 0.995 47 V HN 0.769 nan 8.190 nan 0.000 0.429 48 G N 3.828 112.475 108.800 -0.256 0.000 2.343 48 G HA2 0.660 4.620 3.960 0.000 0.000 0.319 48 G HA3 0.660 4.620 3.960 0.000 0.000 0.319 48 G C -0.047 174.573 174.900 -0.467 0.000 1.126 48 G CA 0.137 44.688 45.100 -0.914 0.000 0.889 48 G HN 1.197 nan 8.290 nan 0.000 0.457 49 G N 0.586 109.132 108.800 -0.423 0.000 3.016 49 G HA2 0.421 4.381 3.960 0.000 0.000 0.270 49 G HA3 0.421 4.381 3.960 0.000 0.000 0.270 49 G C 0.928 175.703 174.900 -0.208 0.000 1.352 49 G CA -0.738 44.222 45.100 -0.233 0.000 1.060 49 G HN 0.609 nan 8.290 nan 0.000 0.538 50 I N -0.309 120.184 120.570 -0.129 0.000 2.454 50 I HA -0.022 4.148 4.170 0.000 0.000 0.254 50 I C 2.096 178.161 176.117 -0.087 0.000 1.156 50 I CA 1.719 62.961 61.300 -0.097 0.000 1.433 50 I CB 0.115 38.076 38.000 -0.066 0.000 1.082 50 I HN 0.506 nan 8.210 nan 0.000 0.432 51 G N -0.425 108.322 108.800 -0.089 0.000 2.939 51 G HA2 0.493 4.453 3.960 0.000 0.000 0.216 51 G HA3 0.493 4.453 3.960 0.000 0.000 0.216 51 G C 0.442 175.311 174.900 -0.051 0.000 1.125 51 G CA 0.529 45.595 45.100 -0.057 0.000 0.766 51 G HN 0.593 nan 8.290 nan 0.000 0.541 52 G N -0.966 107.766 108.800 -0.114 0.000 2.336 52 G HA2 0.398 4.358 3.960 0.000 0.000 0.286 52 G HA3 0.398 4.358 3.960 0.000 0.000 0.286 52 G C -1.827 172.909 174.900 -0.273 0.000 1.269 52 G CA -0.988 44.072 45.100 -0.068 0.000 0.873 52 G HN 0.021 nan 8.290 nan 0.000 0.494 53 F N 0.618 120.567 119.950 -0.002 0.000 2.507 53 F HA 0.810 5.337 4.527 -0.000 0.000 0.327 53 F C 0.800 176.599 175.800 -0.001 0.000 1.068 53 F CA -0.682 57.318 58.000 -0.000 0.000 0.965 53 F CB 2.067 41.068 39.000 0.000 0.000 1.192 53 F HN 0.583 nan 8.300 nan 0.000 0.476 54 I N -0.646 120.019 120.570 0.159 0.000 3.042 54 I HA 0.620 4.790 4.170 0.000 0.000 0.310 54 I C -1.204 174.974 176.117 0.102 0.000 1.117 54 I CA -1.073 60.286 61.300 0.098 0.000 1.003 54 I CB 2.188 40.211 38.000 0.038 0.000 1.228 54 I HN 0.307 nan 8.210 nan 0.000 0.443 55 N N 2.464 121.203 118.700 0.065 0.000 2.479 55 N HA 0.551 5.291 4.740 0.000 0.000 0.285 55 N C -0.559 174.970 175.510 0.031 0.000 1.075 55 N CA -0.112 52.968 53.050 0.050 0.000 0.967 55 N CB 1.852 40.359 38.487 0.034 0.000 1.137 55 N HN 0.871 nan 8.380 nan 0.000 0.472 56 T N -1.880 112.691 114.554 0.029 0.000 2.865 56 T HA 0.550 4.900 4.350 0.000 0.000 0.294 56 T C -0.666 174.023 174.700 -0.018 0.000 1.119 56 T CA -0.994 61.113 62.100 0.011 0.000 1.007 56 T CB 1.803 70.691 68.868 0.034 0.000 1.225 56 T HN 0.218 nan 8.240 nan 0.000 0.515 57 K N 1.170 121.536 120.400 -0.057 0.000 2.307 57 K HA 0.410 4.730 4.320 0.000 0.000 0.263 57 K C -0.570 176.005 176.600 -0.042 0.000 0.973 57 K CA -0.631 55.559 56.287 -0.161 0.000 0.846 57 K CB 2.063 34.231 32.500 -0.553 0.000 1.100 57 K HN 0.707 nan 8.250 nan 0.000 0.438 58 E N 3.628 123.805 120.200 -0.038 0.000 2.200 58 E HA 0.144 4.494 4.350 0.000 0.000 0.283 58 E C -1.274 175.258 176.600 -0.112 0.000 1.015 58 E CA -0.564 55.841 56.400 0.009 0.000 0.819 58 E CB 0.624 30.341 29.700 0.029 0.000 1.081 58 E HN 0.393 nan 8.360 nan 0.000 0.397 59 Y N 2.992 123.338 120.300 0.077 0.000 2.377 59 Y HA 0.352 4.902 4.550 -0.000 0.000 0.339 59 Y C 0.233 176.156 175.900 0.039 0.000 1.011 59 Y CA -0.717 57.427 58.100 0.073 0.000 1.093 59 Y CB 1.676 40.174 38.460 0.063 0.000 1.201 59 Y HN 0.344 nan 8.280 nan 0.000 0.455 60 K N 1.989 122.490 120.400 0.168 0.000 2.166 60 K HA 0.330 4.650 4.320 0.000 0.000 0.245 60 K C -0.280 176.373 176.600 0.088 0.000 0.967 60 K CA -0.807 55.537 56.287 0.095 0.000 0.863 60 K CB 0.829 33.360 32.500 0.052 0.000 1.107 60 K HN 0.726 nan 8.250 nan 0.000 0.436 61 N N -0.551 118.179 118.700 0.050 0.000 2.740 61 N HA -0.164 4.577 4.740 0.000 0.000 0.248 61 N C -0.827 174.706 175.510 0.038 0.000 1.062 61 N CA 0.426 53.498 53.050 0.035 0.000 0.704 61 N CB -1.706 36.800 38.487 0.032 0.000 0.968 61 N HN 0.133 nan 8.380 nan 0.000 0.547 62 V N 1.092 121.026 119.914 0.033 0.000 2.583 62 V HA 0.050 4.170 4.120 0.000 0.000 0.287 62 V C 0.997 177.094 176.094 0.005 0.000 1.051 62 V CA -0.385 61.926 62.300 0.019 0.000 1.010 62 V CB 1.338 33.164 31.823 0.006 0.000 0.988 62 V HN 0.114 nan 8.190 nan 0.000 0.478 63 E N 5.506 125.714 120.200 0.013 0.000 2.223 63 E HA 0.434 4.784 4.350 0.000 0.000 0.282 63 E C -0.890 175.731 176.600 0.036 0.000 1.046 63 E CA -0.150 56.262 56.400 0.019 0.000 0.857 63 E CB 1.498 31.211 29.700 0.022 0.000 1.055 63 E HN 0.468 nan 8.360 nan 0.000 0.409 64 I N 2.266 122.856 120.570 0.033 0.000 2.465 64 I HA 0.139 4.309 4.170 0.000 0.000 0.291 64 I C -0.489 175.688 176.117 0.100 0.000 1.014 64 I CA -0.727 60.617 61.300 0.074 0.000 1.093 64 I CB 1.634 39.633 38.000 -0.001 0.000 1.267 64 I HN 0.352 nan 8.210 nan 0.000 0.431 65 E N 5.794 126.094 120.200 0.167 0.000 2.191 65 E HA 0.692 5.042 4.350 0.000 0.000 0.263 65 E C -1.169 175.568 176.600 0.228 0.000 0.881 65 E CA -0.629 55.865 56.400 0.158 0.000 0.757 65 E CB 2.854 32.621 29.700 0.112 0.000 1.147 65 E HN 0.264 nan 8.360 nan 0.000 0.414 66 V N 4.720 124.749 119.914 0.191 0.000 2.969 66 V HA 0.291 4.411 4.120 0.000 0.000 0.304 66 V C -0.752 175.437 176.094 0.159 0.000 1.192 66 V CA -0.911 61.513 62.300 0.207 0.000 0.962 66 V CB 1.369 33.368 31.823 0.293 0.000 1.045 66 V HN 0.854 nan 8.190 nan 0.000 0.428 67 L N 5.484 126.799 121.223 0.154 0.000 3.739 67 L HA -0.219 4.121 4.340 0.000 0.000 0.442 67 L C 0.846 177.778 176.870 0.103 0.000 1.241 67 L CA 0.913 55.836 54.840 0.138 0.000 0.819 67 L CB -1.520 40.638 42.059 0.166 0.000 1.679 67 L HN 1.021 nan 8.230 nan 0.000 0.889 68 N N -1.572 117.183 118.700 0.092 0.000 2.753 68 N HA -0.183 4.557 4.740 0.000 0.000 0.251 68 N C 0.052 175.595 175.510 0.055 0.000 1.097 68 N CA 1.825 54.913 53.050 0.063 0.000 0.786 68 N CB -0.492 38.023 38.487 0.048 0.000 1.137 68 N HN 0.654 nan 8.380 nan 0.000 0.566 69 K N 0.217 120.659 120.400 0.069 0.000 2.281 69 K HA 0.495 4.815 4.320 0.000 0.000 0.242 69 K C -0.113 176.520 176.600 0.055 0.000 0.971 69 K CA -0.730 55.590 56.287 0.055 0.000 0.834 69 K CB 2.396 34.928 32.500 0.054 0.000 1.181 69 K HN -0.053 nan 8.250 nan 0.000 0.435 70 K N 1.886 122.309 120.400 0.037 0.000 2.376 70 K HA 0.417 4.737 4.320 0.000 0.000 0.257 70 K C -1.098 175.513 176.600 0.018 0.000 0.939 70 K CA -0.644 55.662 56.287 0.031 0.000 0.809 70 K CB 1.479 33.991 32.500 0.020 0.000 1.121 70 K HN 0.505 nan 8.250 nan 0.000 0.425 71 V N 0.569 120.489 119.914 0.011 0.000 3.159 71 V HA 0.704 4.824 4.120 0.000 0.000 0.308 71 V C -1.426 174.658 176.094 -0.017 0.000 1.190 71 V CA -1.155 61.139 62.300 -0.009 0.000 1.037 71 V CB 2.094 33.901 31.823 -0.027 0.000 1.060 71 V HN 0.707 nan 8.190 nan 0.000 0.437 72 R N 1.449 121.936 120.500 -0.022 0.000 2.480 72 R HA 0.925 5.265 4.340 0.000 0.000 0.306 72 R C -0.469 175.811 176.300 -0.035 0.000 0.958 72 R CA -0.107 55.981 56.100 -0.020 0.000 0.861 72 R CB 1.656 31.953 30.300 -0.004 0.000 1.171 72 R HN 1.372 nan 8.270 nan 0.000 0.445 73 A N 1.316 124.109 122.820 -0.045 0.000 2.588 73 A HA 0.624 4.944 4.320 0.000 0.000 0.290 73 A C -0.822 176.741 177.584 -0.034 0.000 1.136 73 A CA -0.646 51.356 52.037 -0.059 0.000 0.681 73 A CB 1.715 20.642 19.000 -0.122 0.000 1.282 73 A HN 0.461 nan 8.150 nan 0.000 0.421 74 T N 1.162 115.700 114.554 -0.026 0.000 2.832 74 T HA 0.568 4.918 4.350 0.000 0.000 0.296 74 T C -0.263 174.439 174.700 0.003 0.000 0.968 74 T CA 0.463 62.570 62.100 0.012 0.000 1.107 74 T CB 0.002 68.880 68.868 0.018 0.000 0.916 74 T HN 0.393 nan 8.240 nan 0.000 0.517 75 I N 3.041 123.648 120.570 0.062 0.000 2.582 75 I HA 0.409 4.579 4.170 0.000 0.000 0.292 75 I C -0.357 175.854 176.117 0.157 0.000 1.066 75 I CA -0.869 60.474 61.300 0.073 0.000 1.053 75 I CB 2.097 40.125 38.000 0.045 0.000 1.241 75 I HN 0.424 nan 8.210 nan 0.000 0.421 76 M N 3.801 123.476 119.600 0.124 0.000 2.598 76 M HA 0.464 4.944 4.480 0.000 0.000 0.317 76 M C -0.527 175.850 176.300 0.129 0.000 1.201 76 M CA -0.443 54.942 55.300 0.142 0.000 0.971 76 M CB 2.180 34.830 32.600 0.083 0.000 1.657 76 M HN 0.396 nan 8.290 nan 0.000 0.470 77 T N 0.960 115.594 114.554 0.134 0.000 2.841 77 T HA 0.816 5.166 4.350 0.000 0.000 0.283 77 T C -0.368 174.351 174.700 0.033 0.000 1.000 77 T CA -0.487 61.660 62.100 0.078 0.000 0.977 77 T CB 1.797 70.731 68.868 0.109 0.000 0.979 77 T HN 0.931 nan 8.240 nan 0.000 0.446 78 G N 1.839 110.647 108.800 0.013 0.000 2.340 78 G HA2 0.443 4.403 3.960 0.000 0.000 0.299 78 G HA3 0.443 4.403 3.960 0.000 0.000 0.299 78 G C -2.034 172.864 174.900 -0.003 0.000 1.291 78 G CA -0.888 44.213 45.100 0.002 0.000 0.841 78 G HN 0.656 nan 8.290 nan 0.000 0.500 79 D N 0.010 120.408 120.400 -0.004 0.000 2.441 79 D HA 0.490 5.130 4.640 0.000 0.000 0.221 79 D C -0.043 176.250 176.300 -0.011 0.000 1.156 79 D CA -0.379 53.616 54.000 -0.009 0.000 0.896 79 D CB 1.259 42.054 40.800 -0.009 0.000 1.028 79 D HN 0.389 nan 8.370 nan 0.000 0.509 80 T N 1.646 116.191 114.554 -0.014 0.000 2.807 80 T HA 0.406 4.757 4.350 0.000 0.000 0.279 80 T C -1.573 173.111 174.700 -0.027 0.000 0.993 80 T CA -1.892 60.196 62.100 -0.020 0.000 0.970 80 T CB 1.454 70.313 68.868 -0.015 0.000 0.950 80 T HN 0.056 nan 8.240 nan 0.000 0.441 81 P HA 0.190 nan 4.420 nan 0.000 0.220 81 P C -0.023 177.252 177.300 -0.042 0.000 1.148 81 P CA 0.817 63.897 63.100 -0.034 0.000 0.803 81 P CB 0.262 31.941 31.700 -0.035 0.000 0.782 82 I N -0.335 120.208 120.570 -0.045 0.000 2.619 82 I HA 0.223 4.393 4.170 0.000 0.000 0.292 82 I C -0.414 175.668 176.117 -0.058 0.000 1.100 82 I CA -1.065 60.201 61.300 -0.057 0.000 1.043 82 I CB 2.078 40.041 38.000 -0.061 0.000 1.239 82 I HN -0.266 nan 8.210 nan 0.000 0.420 83 N N 5.615 124.267 118.700 -0.080 0.000 2.497 83 N HA 0.347 5.087 4.740 0.000 0.000 0.268 83 N C -0.622 174.837 175.510 -0.085 0.000 1.171 83 N CA -0.032 52.970 53.050 -0.079 0.000 0.948 83 N CB 1.408 39.819 38.487 -0.126 0.000 1.069 83 N HN 0.531 nan 8.380 nan 0.000 0.460 84 I N -0.534 120.035 120.570 -0.001 0.000 2.509 84 I HA 0.510 4.680 4.170 0.000 0.000 0.293 84 I C -1.347 174.922 176.117 0.255 0.000 1.020 84 I CA -0.704 60.619 61.300 0.039 0.000 1.088 84 I CB 1.075 39.086 38.000 0.019 0.000 1.267 84 I HN 0.036 nan 8.210 nan 0.000 0.430 85 F N 5.841 125.762 119.950 -0.049 0.000 2.361 85 F HA 0.719 5.246 4.527 -0.000 0.000 0.364 85 F C 0.911 176.685 175.800 -0.043 0.000 1.120 85 F CA -1.042 56.933 58.000 -0.041 0.000 1.102 85 F CB 1.073 40.045 39.000 -0.045 0.000 1.183 85 F HN 0.752 nan 8.300 nan 0.000 0.476 86 G N 3.480 112.341 108.800 0.102 0.000 2.606 86 G HA2 0.264 4.224 3.960 0.000 0.000 0.262 86 G HA3 0.264 4.224 3.960 0.000 0.000 0.262 86 G C 1.017 175.919 174.900 0.005 0.000 1.394 86 G CA -0.615 44.508 45.100 0.038 0.000 1.044 86 G HN 0.543 nan 8.290 nan 0.000 0.553 87 R N 0.336 120.834 120.500 -0.004 0.000 2.152 87 R HA -0.125 4.215 4.340 0.000 0.000 0.232 87 R C 2.383 178.669 176.300 -0.024 0.000 1.117 87 R CA 1.409 57.503 56.100 -0.010 0.000 0.981 87 R CB -0.197 30.099 30.300 -0.006 0.000 0.870 87 R HN 0.665 nan 8.270 nan 0.000 0.451 88 N N 1.379 120.057 118.700 -0.035 0.000 2.120 88 N HA -0.191 4.549 4.740 0.000 0.000 0.188 88 N C 1.659 177.124 175.510 -0.076 0.000 1.024 88 N CA 1.561 54.582 53.050 -0.048 0.000 0.852 88 N CB -0.326 38.132 38.487 -0.048 0.000 1.003 88 N HN 0.271 nan 8.380 nan 0.000 0.424 89 I N -0.067 120.430 120.570 -0.121 0.000 2.339 89 I HA -0.129 4.042 4.170 0.000 0.000 0.245 89 I C 1.946 178.015 176.117 -0.080 0.000 1.096 89 I CA 0.286 61.482 61.300 -0.172 0.000 1.408 89 I CB -0.132 37.614 38.000 -0.423 0.000 1.092 89 I HN -0.013 nan 8.210 nan 0.000 0.423 90 L N 0.565 121.768 121.223 -0.033 0.000 2.043 90 L HA -0.237 4.103 4.340 0.000 0.000 0.212 90 L C 2.607 179.477 176.870 0.001 0.000 1.075 90 L CA 2.064 56.906 54.840 0.003 0.000 0.752 90 L CB -1.617 40.447 42.059 0.008 0.000 0.891 90 L HN 0.229 nan 8.230 nan 0.000 0.432 91 T N -0.553 113.995 114.554 -0.010 0.000 2.708 91 T HA -0.180 4.170 4.350 0.000 0.000 0.266 91 T C 1.910 176.606 174.700 -0.006 0.000 1.037 91 T CA 1.408 63.505 62.100 -0.005 0.000 1.146 91 T CB -0.338 68.525 68.868 -0.009 0.000 0.865 91 T HN 0.435 nan 8.240 nan 0.000 0.435 92 A N 0.922 123.731 122.820 -0.018 0.000 2.015 92 A HA 0.035 4.355 4.320 0.000 0.000 0.219 92 A C 2.077 179.659 177.584 -0.003 0.000 1.163 92 A CA 0.998 53.026 52.037 -0.015 0.000 0.646 92 A CB -0.565 18.415 19.000 -0.033 0.000 0.806 92 A HN 0.334 nan 8.150 nan 0.000 0.448 93 L N -1.218 120.007 121.223 0.004 0.000 2.291 93 L HA 0.143 4.483 4.340 0.000 0.000 0.214 93 L C 1.800 178.690 176.870 0.033 0.000 1.120 93 L CA 1.412 56.267 54.840 0.027 0.000 0.799 93 L CB -1.158 40.929 42.059 0.046 0.000 0.925 93 L HN 0.714 nan 8.230 nan 0.000 0.446 94 G N -0.876 107.939 108.800 0.026 0.000 2.171 94 G HA2 -0.280 3.680 3.960 0.000 0.000 0.238 94 G HA3 -0.280 3.680 3.960 0.000 0.000 0.238 94 G C 0.428 175.351 174.900 0.039 0.000 1.039 94 G CA 0.253 45.370 45.100 0.028 0.000 0.759 94 G HN 0.243 nan 8.290 nan 0.000 0.501 95 M N 0.671 120.297 119.600 0.042 0.000 2.247 95 M HA 0.533 5.013 4.480 0.000 0.000 0.326 95 M C 0.854 177.178 176.300 0.041 0.000 1.134 95 M CA 0.342 55.673 55.300 0.053 0.000 1.136 95 M CB 1.412 34.043 32.600 0.051 0.000 1.454 95 M HN 0.682 nan 8.290 nan 0.000 0.467 96 S N 1.522 117.251 115.700 0.048 0.000 2.588 96 S HA 0.687 5.158 4.470 0.000 0.000 0.275 96 S C -1.044 173.583 174.600 0.045 0.000 1.130 96 S CA -1.127 57.097 58.200 0.039 0.000 0.855 96 S CB 1.598 64.819 63.200 0.035 0.000 1.116 96 S HN 0.712 nan 8.310 nan 0.000 0.472 97 L N 2.008 123.252 121.223 0.035 0.000 2.282 97 L HA 0.551 4.891 4.340 0.000 0.000 0.288 97 L C -1.084 175.807 176.870 0.035 0.000 1.033 97 L CA -0.485 54.376 54.840 0.035 0.000 0.807 97 L CB 1.069 43.143 42.059 0.024 0.000 1.209 97 L HN 0.812 nan 8.230 nan 0.000 0.423 98 N N 3.527 122.252 118.700 0.041 0.000 2.229 98 N HA 0.743 5.483 4.740 0.000 0.000 0.298 98 N C -1.358 174.173 175.510 0.035 0.000 1.114 98 N CA -0.568 52.504 53.050 0.036 0.000 0.776 98 N CB 2.678 41.189 38.487 0.040 0.000 1.501 98 N HN 0.314 nan 8.380 nan 0.000 0.474 99 L N 0.000 121.240 121.223 0.028 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.856 54.840 0.026 0.000 0.813 99 L CB 0.000 42.074 42.059 0.024 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502