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 1zpw_1_X DATA FIRST_RESID 2 DATA SEQUENCE GKRLYAVAYD IPDDTRRVKL ANLLKSYGER VQLSVFECYL DERLLEDLRR DATA SEQUENCE RARRLLDLGQ DALRIYPVAG QVEVLGVGPL PE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.973 174.900 0.121 0.000 0.946 2 G CA 0.000 45.149 45.100 0.081 0.000 0.502 3 K N 0.459 120.939 120.400 0.134 0.000 2.350 3 K HA 0.577 4.897 4.320 0.000 0.000 0.279 3 K C -0.370 176.375 176.600 0.241 0.000 1.027 3 K CA 0.180 56.593 56.287 0.210 0.000 0.969 3 K CB 0.816 33.443 32.500 0.213 0.000 0.954 3 K HN 0.556 nan 8.250 nan 0.000 0.474 4 R N 1.839 122.518 120.500 0.298 0.000 2.799 4 R HA 0.331 4.671 4.340 0.000 0.000 0.270 4 R C -1.165 175.179 176.300 0.073 0.000 1.010 4 R CA -1.197 54.998 56.100 0.158 0.000 0.916 4 R CB 1.097 31.369 30.300 -0.048 0.000 1.228 4 R HN 0.559 nan 8.270 nan 0.000 0.469 5 L N 1.746 122.856 121.223 -0.189 0.000 2.367 5 L HA 0.318 4.659 4.340 0.000 0.000 0.275 5 L C -1.458 175.185 176.870 -0.378 0.000 1.129 5 L CA 0.399 54.938 54.840 -0.501 0.000 0.839 5 L CB 0.169 41.957 42.059 -0.453 0.000 1.133 5 L HN 0.403 nan 8.230 nan 0.000 0.453 6 Y N 3.573 123.755 120.300 -0.197 0.000 2.446 6 Y HA 0.707 5.258 4.550 0.002 0.000 0.345 6 Y C 0.216 176.106 175.900 -0.017 0.000 0.984 6 Y CA -0.730 57.336 58.100 -0.056 0.000 1.058 6 Y CB 1.847 40.288 38.460 -0.033 0.000 1.220 6 Y HN 0.743 nan 8.280 nan 0.000 0.455 7 A N 2.543 125.485 122.820 0.204 0.000 2.274 7 A HA 0.701 5.021 4.320 0.000 0.000 0.309 7 A C -1.141 176.614 177.584 0.284 0.000 1.226 7 A CA -0.563 51.595 52.037 0.201 0.000 0.853 7 A CB 0.261 19.347 19.000 0.144 0.000 1.146 7 A HN 0.526 nan 8.150 nan 0.000 0.518 8 V N 2.457 122.521 119.914 0.250 0.000 2.350 8 V HA 0.623 4.743 4.120 0.000 0.000 0.285 8 V C 0.353 176.611 176.094 0.273 0.000 1.014 8 V CA -0.192 62.247 62.300 0.232 0.000 0.831 8 V CB 1.012 32.942 31.823 0.179 0.000 1.000 8 V HN 1.129 nan 8.190 nan 0.000 0.433 9 A N 5.636 128.596 122.820 0.233 0.000 2.342 9 A HA 0.959 5.279 4.320 0.000 0.000 0.323 9 A C -1.069 176.611 177.584 0.161 0.000 1.125 9 A CA -0.522 51.599 52.037 0.140 0.000 0.785 9 A CB 1.117 20.212 19.000 0.158 0.000 1.221 9 A HN 1.016 nan 8.150 nan 0.000 0.463 10 Y N -0.448 119.905 120.300 0.088 0.000 2.545 10 Y HA 0.790 5.340 4.550 0.000 0.000 0.348 10 Y C -1.036 174.894 175.900 0.050 0.000 1.002 10 Y CA -1.584 56.547 58.100 0.051 0.000 1.039 10 Y CB 1.833 40.312 38.460 0.031 0.000 1.271 10 Y HN 0.432 nan 8.280 nan 0.000 0.467 11 D N 3.064 123.590 120.400 0.209 0.000 2.358 11 D HA 0.396 5.037 4.640 0.000 0.000 0.253 11 D C -1.538 174.846 176.300 0.141 0.000 1.288 11 D CA -0.069 54.008 54.000 0.128 0.000 0.950 11 D CB 0.812 41.653 40.800 0.069 0.000 1.197 11 D HN 0.718 nan 8.370 nan 0.000 0.550 12 I N 5.488 126.162 120.570 0.172 0.000 2.420 12 I HA 0.264 4.434 4.170 0.000 0.000 0.282 12 I C -1.403 174.765 176.117 0.084 0.000 1.019 12 I CA -1.971 59.397 61.300 0.113 0.000 1.130 12 I CB 2.428 40.491 38.000 0.105 0.000 1.262 12 I HN 0.119 nan 8.210 nan 0.000 0.454 13 P HA -0.103 nan 4.420 nan 0.000 0.221 13 P C 0.183 177.506 177.300 0.038 0.000 1.150 13 P CA 0.938 64.064 63.100 0.044 0.000 0.800 13 P CB 0.085 31.804 31.700 0.031 0.000 0.787 14 D N -0.072 120.347 120.400 0.032 0.000 2.295 14 D HA 0.029 4.669 4.640 0.000 0.000 0.248 14 D C 0.851 177.167 176.300 0.026 0.000 1.154 14 D CA -0.240 53.774 54.000 0.023 0.000 0.857 14 D CB 0.457 41.265 40.800 0.012 0.000 1.117 14 D HN -0.234 nan 8.370 nan 0.000 0.468 15 D N 1.973 122.389 120.400 0.026 0.000 2.117 15 D HA -0.131 4.509 4.640 0.000 0.000 0.197 15 D C 1.681 177.993 176.300 0.019 0.000 0.987 15 D CA 1.195 55.213 54.000 0.030 0.000 0.829 15 D CB -0.103 40.714 40.800 0.028 0.000 0.961 15 D HN 0.454 nan 8.370 nan 0.000 0.460 16 T N 0.788 115.347 114.554 0.009 0.000 2.708 16 T HA -0.102 4.248 4.350 0.000 0.000 0.266 16 T C 1.979 176.672 174.700 -0.012 0.000 1.037 16 T CA 0.872 62.972 62.100 0.000 0.000 1.146 16 T CB -0.014 68.853 68.868 -0.001 0.000 0.865 16 T HN 0.147 nan 8.240 nan 0.000 0.435 17 R N 0.569 121.060 120.500 -0.015 0.000 2.096 17 R HA 0.008 4.349 4.340 0.000 0.000 0.235 17 R C 2.686 178.952 176.300 -0.057 0.000 1.127 17 R CA 1.019 57.099 56.100 -0.034 0.000 0.968 17 R CB -0.229 30.055 30.300 -0.026 0.000 0.861 17 R HN 0.283 nan 8.270 nan 0.000 0.440 18 R N 0.655 121.137 120.500 -0.029 0.000 2.092 18 R HA -0.086 4.255 4.340 0.000 0.000 0.231 18 R C 2.144 178.407 176.300 -0.062 0.000 1.119 18 R CA 1.072 57.148 56.100 -0.041 0.000 0.970 18 R CB -0.055 30.285 30.300 0.065 0.000 0.864 18 R HN 0.039 nan 8.270 nan 0.000 0.440 19 V N 1.400 121.303 119.914 -0.018 0.000 2.343 19 V HA -0.255 3.865 4.120 0.000 0.000 0.247 19 V C 2.135 178.200 176.094 -0.048 0.000 1.051 19 V CA 1.868 64.163 62.300 -0.008 0.000 1.036 19 V CB -0.348 31.479 31.823 0.007 0.000 0.654 19 V HN 0.364 nan 8.190 nan 0.000 0.451 20 K N -0.457 119.907 120.400 -0.061 0.000 2.057 20 K HA -0.180 4.140 4.320 0.000 0.000 0.207 20 K C 2.086 178.610 176.600 -0.127 0.000 1.049 20 K CA 1.417 57.659 56.287 -0.074 0.000 0.931 20 K CB -0.355 32.108 32.500 -0.061 0.000 0.714 20 K HN 0.281 nan 8.250 nan 0.000 0.440 21 L N 1.061 122.170 121.223 -0.190 0.000 2.056 21 L HA -0.082 4.259 4.340 0.000 0.000 0.207 21 L C 2.205 178.831 176.870 -0.406 0.000 1.078 21 L CA 1.694 56.349 54.840 -0.307 0.000 0.749 21 L CB -0.634 41.173 42.059 -0.419 0.000 0.901 21 L HN 0.107 nan 8.230 nan 0.000 0.433 22 A N -0.406 122.196 122.820 -0.365 0.000 1.902 22 A HA -0.281 4.039 4.320 0.000 0.000 0.217 22 A C 2.290 179.751 177.584 -0.205 0.000 1.181 22 A CA 1.923 53.778 52.037 -0.303 0.000 0.623 22 A CB -1.071 17.963 19.000 0.058 0.000 0.818 22 A HN 0.700 nan 8.150 nan 0.000 0.443 23 N N -0.165 118.474 118.700 -0.103 0.000 2.166 23 N HA -0.164 4.576 4.740 0.000 0.000 0.186 23 N C 1.810 177.270 175.510 -0.082 0.000 1.019 23 N CA 1.685 54.704 53.050 -0.051 0.000 0.856 23 N CB -0.208 38.261 38.487 -0.031 0.000 0.993 23 N HN 0.383 nan 8.380 nan 0.000 0.426 24 L N 1.648 122.800 121.223 -0.118 0.000 2.017 24 L HA -0.071 4.269 4.340 0.000 0.000 0.208 24 L C 2.256 179.104 176.870 -0.038 0.000 1.073 24 L CA 1.345 56.145 54.840 -0.066 0.000 0.745 24 L CB -0.678 41.346 42.059 -0.060 0.000 0.894 24 L HN 0.181 nan 8.230 nan 0.000 0.432 25 L N -0.528 120.542 121.223 -0.255 0.000 2.191 25 L HA -0.189 4.151 4.340 0.000 0.000 0.212 25 L C 2.548 179.352 176.870 -0.109 0.000 1.103 25 L CA 0.899 55.531 54.840 -0.347 0.000 0.769 25 L CB -0.773 40.576 42.059 -1.183 0.000 0.908 25 L HN 0.267 nan 8.230 nan 0.000 0.438 26 K N 0.203 120.576 120.400 -0.045 0.000 2.211 26 K HA -0.151 4.169 4.320 0.000 0.000 0.204 26 K C 2.220 178.856 176.600 0.060 0.000 1.047 26 K CA 1.687 58.076 56.287 0.170 0.000 0.935 26 K CB -0.330 32.261 32.500 0.152 0.000 0.728 26 K HN 0.450 nan 8.250 nan 0.000 0.452 27 S N -0.644 115.010 115.700 -0.078 0.000 2.515 27 S HA -0.073 4.398 4.470 0.000 0.000 0.231 27 S C 1.383 175.722 174.600 -0.435 0.000 0.987 27 S CA 0.427 58.455 58.200 -0.286 0.000 0.936 27 S CB -0.193 62.762 63.200 -0.408 0.000 0.766 27 S HN 0.317 nan 8.310 nan 0.000 0.528 28 Y N 0.809 121.132 120.300 0.038 0.000 2.426 28 Y HA 0.567 5.117 4.550 -0.000 0.000 0.249 28 Y C 1.376 177.356 175.900 0.134 0.000 1.103 28 Y CA -0.197 57.940 58.100 0.062 0.000 1.256 28 Y CB 0.973 39.442 38.460 0.014 0.000 1.208 28 Y HN 0.498 nan 8.280 nan 0.000 0.519 29 G N -0.591 108.399 108.800 0.317 0.000 2.364 29 G HA2 0.425 4.385 3.960 0.000 0.000 0.286 29 G HA3 0.425 4.385 3.960 0.000 0.000 0.286 29 G C -1.734 173.400 174.900 0.391 0.000 1.241 29 G CA -0.834 44.470 45.100 0.340 0.000 0.887 29 G HN -0.216 nan 8.290 nan 0.000 0.484 30 E N 0.051 120.440 120.200 0.315 0.000 2.317 30 E HA 0.417 4.767 4.350 0.000 0.000 0.270 30 E C -0.482 175.916 176.600 -0.338 0.000 0.885 30 E CA -0.955 55.498 56.400 0.089 0.000 0.760 30 E CB 2.752 32.476 29.700 0.041 0.000 1.227 30 E HN 0.629 nan 8.360 nan 0.000 0.434 31 R N 1.032 121.003 120.500 -0.883 0.000 2.623 31 R HA 0.115 4.456 4.340 0.000 0.000 0.271 31 R C 0.857 176.893 176.300 -0.439 0.000 1.043 31 R CA 0.239 55.654 56.100 -1.142 0.000 1.083 31 R CB 0.398 30.178 30.300 -0.868 0.000 0.974 31 R HN 0.430 nan 8.270 nan 0.000 0.436 32 V N -0.225 119.500 119.914 -0.314 0.000 3.484 32 V HA 0.289 4.409 4.120 0.000 0.000 0.252 32 V C 0.370 176.391 176.094 -0.121 0.000 1.282 32 V CA 0.094 62.302 62.300 -0.153 0.000 1.104 32 V CB 0.132 31.904 31.823 -0.085 0.000 0.868 32 V HN 0.706 nan 8.190 nan 0.000 0.457 33 Q N -1.132 118.589 119.800 -0.131 0.000 2.626 33 Q HA 0.455 4.795 4.340 0.000 0.000 0.300 33 Q C 0.058 176.004 176.000 -0.089 0.000 0.988 33 Q CA -0.715 55.033 55.803 -0.093 0.000 0.761 33 Q CB 2.367 31.057 28.738 -0.080 0.000 1.494 33 Q HN 0.089 nan 8.270 nan 0.000 0.439 34 L N 0.381 121.565 121.223 -0.064 0.000 2.127 34 L HA -0.115 4.225 4.340 0.000 0.000 0.211 34 L C 0.988 177.810 176.870 -0.079 0.000 1.089 34 L CA 2.155 56.974 54.840 -0.035 0.000 0.757 34 L CB 0.041 42.084 42.059 -0.027 0.000 0.899 34 L HN 0.560 nan 8.230 nan 0.000 0.434 35 S N -2.099 113.466 115.700 -0.225 0.000 2.846 35 S HA 0.390 4.861 4.470 0.000 0.000 0.249 35 S C -0.400 173.829 174.600 -0.619 0.000 1.028 35 S CA -0.427 57.386 58.200 -0.645 0.000 1.043 35 S CB 0.860 63.791 63.200 -0.449 0.000 0.990 35 S HN -0.036 nan 8.310 nan 0.000 0.564 36 V N 2.025 121.829 119.914 -0.184 0.000 2.686 36 V HA 0.583 4.703 4.120 0.000 0.000 0.306 36 V C -1.298 174.904 176.094 0.179 0.000 1.065 36 V CA -0.724 61.595 62.300 0.031 0.000 0.894 36 V CB 1.705 33.521 31.823 -0.012 0.000 1.004 36 V HN 0.274 nan 8.190 nan 0.000 0.424 37 F N 1.505 121.533 119.950 0.129 0.000 2.507 37 F HA 0.595 5.122 4.527 0.001 0.000 0.327 37 F C 0.537 176.393 175.800 0.093 0.000 1.068 37 F CA -0.769 57.308 58.000 0.130 0.000 0.965 37 F CB 1.904 41.008 39.000 0.173 0.000 1.192 37 F HN 0.433 nan 8.300 nan 0.000 0.476 38 E N 1.473 121.797 120.200 0.208 0.000 2.158 38 E HA 0.520 4.870 4.350 0.000 0.000 0.271 38 E C -1.482 175.210 176.600 0.153 0.000 0.911 38 E CA -0.508 55.966 56.400 0.123 0.000 0.767 38 E CB 1.451 31.174 29.700 0.037 0.000 1.120 38 E HN 0.472 nan 8.360 nan 0.000 0.405 39 C N 3.152 122.511 119.300 0.097 0.000 2.482 39 C HA 0.364 4.825 4.460 0.000 0.000 0.317 39 C C -0.942 174.069 174.990 0.034 0.000 1.197 39 C CA -0.970 58.136 59.018 0.146 0.000 1.432 39 C CB 0.127 27.963 27.740 0.160 0.000 2.062 39 C HN 0.715 nan 8.230 nan 0.000 0.471 40 Y N 3.103 123.530 120.300 0.212 0.000 2.383 40 Y HA 0.670 5.220 4.550 -0.000 0.000 0.344 40 Y C 0.273 176.294 175.900 0.201 0.000 0.986 40 Y CA -0.017 58.208 58.100 0.209 0.000 1.175 40 Y CB 0.502 39.047 38.460 0.143 0.000 1.152 40 Y HN 0.453 nan 8.280 nan 0.000 0.511 41 L N 3.948 125.378 121.223 0.344 0.000 2.388 41 L HA 0.505 4.846 4.340 0.000 0.000 0.264 41 L C -0.841 176.164 176.870 0.226 0.000 0.998 41 L CA -1.163 53.782 54.840 0.176 0.000 0.817 41 L CB 2.126 44.083 42.059 -0.170 0.000 1.338 41 L HN 0.548 nan 8.230 nan 0.000 0.414 42 D N -0.518 119.963 120.400 0.135 0.000 2.569 42 D HA 0.196 4.836 4.640 0.000 0.000 0.266 42 D C 0.663 176.994 176.300 0.052 0.000 1.164 42 D CA -0.616 53.456 54.000 0.121 0.000 1.071 42 D CB 0.759 41.620 40.800 0.101 0.000 1.183 42 D HN 0.424 nan 8.370 nan 0.000 0.613 43 E N -0.518 119.713 120.200 0.052 0.000 2.097 43 E HA -0.220 4.131 4.350 0.000 0.000 0.196 43 E C 1.971 178.566 176.600 -0.008 0.000 1.000 43 E CA 1.574 57.984 56.400 0.017 0.000 0.804 43 E CB -0.062 29.653 29.700 0.026 0.000 0.740 43 E HN 0.499 nan 8.360 nan 0.000 0.454 44 R N -0.235 120.272 120.500 0.011 0.000 2.075 44 R HA -0.071 4.269 4.340 0.000 0.000 0.232 44 R C 2.342 178.648 176.300 0.009 0.000 1.126 44 R CA 1.268 57.375 56.100 0.011 0.000 0.963 44 R CB -0.306 30.010 30.300 0.026 0.000 0.858 44 R HN 0.243 nan 8.270 nan 0.000 0.435 45 L N 0.832 122.070 121.223 0.025 0.000 2.141 45 L HA -0.155 4.186 4.340 0.000 0.000 0.209 45 L C 2.445 179.252 176.870 -0.104 0.000 1.094 45 L CA 0.358 55.229 54.840 0.053 0.000 0.763 45 L CB -0.365 41.772 42.059 0.130 0.000 0.908 45 L HN 0.265 nan 8.230 nan 0.000 0.437 46 L N 0.223 121.345 121.223 -0.169 0.000 2.017 46 L HA -0.233 4.108 4.340 0.000 0.000 0.208 46 L C 2.447 179.180 176.870 -0.227 0.000 1.073 46 L CA 1.883 56.542 54.840 -0.301 0.000 0.745 46 L CB -0.615 41.240 42.059 -0.341 0.000 0.894 46 L HN 0.275 nan 8.230 nan 0.000 0.432 47 E N -0.910 119.211 120.200 -0.132 0.000 2.110 47 E HA -0.305 4.045 4.350 0.000 0.000 0.193 47 E C 1.822 178.368 176.600 -0.090 0.000 0.988 47 E CA 1.526 57.868 56.400 -0.096 0.000 0.804 47 E CB -0.126 29.542 29.700 -0.053 0.000 0.745 47 E HN 0.683 nan 8.360 nan 0.000 0.458 48 D N 0.230 120.592 120.400 -0.064 0.000 2.117 48 D HA -0.171 4.469 4.640 0.000 0.000 0.197 48 D C 2.181 178.440 176.300 -0.067 0.000 0.987 48 D CA 0.973 54.968 54.000 -0.008 0.000 0.829 48 D CB -0.178 40.685 40.800 0.105 0.000 0.961 48 D HN 0.251 nan 8.370 nan 0.000 0.460 49 L N 0.136 121.179 121.223 -0.301 0.000 2.012 49 L HA -0.188 4.153 4.340 0.000 0.000 0.210 49 L C 2.480 179.182 176.870 -0.280 0.000 1.073 49 L CA 1.368 55.880 54.840 -0.545 0.000 0.748 49 L CB -0.203 41.292 42.059 -0.939 0.000 0.891 49 L HN 0.023 nan 8.230 nan 0.000 0.431 50 R N -0.685 119.678 120.500 -0.227 0.000 2.073 50 R HA -0.211 4.130 4.340 0.000 0.000 0.234 50 R C 2.458 178.695 176.300 -0.106 0.000 1.134 50 R CA 1.716 57.723 56.100 -0.155 0.000 0.952 50 R CB -0.488 29.733 30.300 -0.133 0.000 0.850 50 R HN 0.407 nan 8.270 nan 0.000 0.433 51 R N 1.027 121.477 120.500 -0.084 0.000 2.091 51 R HA -0.133 4.208 4.340 0.000 0.000 0.238 51 R C 2.209 178.483 176.300 -0.044 0.000 1.136 51 R CA 1.595 57.664 56.100 -0.052 0.000 0.959 51 R CB 0.007 30.287 30.300 -0.034 0.000 0.856 51 R HN 0.186 nan 8.270 nan 0.000 0.437 52 R N -0.611 119.866 120.500 -0.039 0.000 2.093 52 R HA 0.029 4.369 4.340 0.000 0.000 0.224 52 R C 2.283 178.554 176.300 -0.049 0.000 1.101 52 R CA 0.990 57.077 56.100 -0.022 0.000 0.979 52 R CB -0.161 30.157 30.300 0.030 0.000 0.877 52 R HN 0.206 nan 8.270 nan 0.000 0.441 53 A N 1.379 124.150 122.820 -0.082 0.000 1.930 53 A HA -0.149 4.172 4.320 0.000 0.000 0.217 53 A C 2.032 179.570 177.584 -0.078 0.000 1.175 53 A CA 1.076 53.054 52.037 -0.099 0.000 0.627 53 A CB -0.314 18.607 19.000 -0.132 0.000 0.815 53 A HN 0.188 nan 8.150 nan 0.000 0.443 54 R N -0.557 119.903 120.500 -0.068 0.000 2.120 54 R HA -0.102 4.238 4.340 0.000 0.000 0.234 54 R C 2.302 178.576 176.300 -0.043 0.000 1.123 54 R CA 1.442 57.511 56.100 -0.053 0.000 0.975 54 R CB -0.263 30.008 30.300 -0.048 0.000 0.866 54 R HN 0.526 nan 8.270 nan 0.000 0.446 55 R N 0.240 120.716 120.500 -0.041 0.000 2.120 55 R HA -0.074 4.267 4.340 0.000 0.000 0.234 55 R C 2.022 178.301 176.300 -0.036 0.000 1.123 55 R CA 1.038 57.118 56.100 -0.033 0.000 0.975 55 R CB -0.144 30.139 30.300 -0.028 0.000 0.866 55 R HN 0.240 nan 8.270 nan 0.000 0.446 56 L N 0.306 121.501 121.223 -0.046 0.000 2.298 56 L HA 0.122 4.462 4.340 0.000 0.000 0.209 56 L C 0.692 177.534 176.870 -0.048 0.000 1.084 56 L CA 0.038 54.848 54.840 -0.051 0.000 0.816 56 L CB -0.020 41.997 42.059 -0.071 0.000 0.967 56 L HN 0.030 nan 8.230 nan 0.000 0.460 57 L N 0.322 121.515 121.223 -0.049 0.000 2.395 57 L HA 0.135 4.475 4.340 0.000 0.000 0.269 57 L C 0.161 177.015 176.870 -0.027 0.000 1.133 57 L CA -0.187 54.629 54.840 -0.041 0.000 0.812 57 L CB 0.464 42.498 42.059 -0.042 0.000 1.125 57 L HN -0.046 nan 8.230 nan 0.000 0.452 58 D N 2.776 123.165 120.400 -0.019 0.000 2.411 58 D HA 0.128 4.768 4.640 0.000 0.000 0.225 58 D C 0.714 177.008 176.300 -0.010 0.000 1.156 58 D CA -0.125 53.867 54.000 -0.012 0.000 0.874 58 D CB 1.096 41.892 40.800 -0.007 0.000 1.034 58 D HN 0.467 nan 8.370 nan 0.000 0.502 59 L N 2.874 124.089 121.223 -0.013 0.000 2.610 59 L HA 0.063 4.403 4.340 0.000 0.000 0.232 59 L C 2.106 178.972 176.870 -0.007 0.000 1.149 59 L CA 0.448 55.281 54.840 -0.012 0.000 0.872 59 L CB 0.068 42.117 42.059 -0.017 0.000 0.992 59 L HN 0.426 nan 8.230 nan 0.000 0.447 60 G N -1.046 107.751 108.800 -0.005 0.000 2.623 60 G HA2 -0.106 3.854 3.960 0.000 0.000 0.214 60 G HA3 -0.106 3.854 3.960 0.000 0.000 0.214 60 G C 1.415 176.317 174.900 0.002 0.000 1.138 60 G CA 0.044 45.143 45.100 -0.002 0.000 0.794 60 G HN 0.378 nan 8.290 nan 0.000 0.535 61 Q N -0.634 119.168 119.800 0.004 0.000 2.369 61 Q HA 0.118 4.459 4.340 0.000 0.000 0.254 61 Q C -0.445 175.564 176.000 0.016 0.000 0.858 61 Q CA -0.108 55.700 55.803 0.009 0.000 0.961 61 Q CB 0.958 29.702 28.738 0.009 0.000 1.119 61 Q HN 0.246 nan 8.270 nan 0.000 0.538 62 D N 0.333 120.741 120.400 0.014 0.000 2.217 62 D HA 0.570 5.210 4.640 0.000 0.000 0.248 62 D C -0.973 175.342 176.300 0.025 0.000 1.008 62 D CA -0.226 53.788 54.000 0.024 0.000 0.914 62 D CB 1.751 42.558 40.800 0.012 0.000 1.182 62 D HN 0.099 nan 8.370 nan 0.000 0.451 63 A N 1.421 124.269 122.820 0.046 0.000 2.393 63 A HA 0.702 5.023 4.320 0.000 0.000 0.306 63 A C -1.328 176.298 177.584 0.069 0.000 1.050 63 A CA -0.702 51.361 52.037 0.043 0.000 0.724 63 A CB 1.036 20.062 19.000 0.043 0.000 1.248 63 A HN 0.518 nan 8.150 nan 0.000 0.424 64 L N 2.557 123.802 121.223 0.037 0.000 2.439 64 L HA 0.677 5.017 4.340 0.000 0.000 0.270 64 L C -0.853 176.012 176.870 -0.009 0.000 0.972 64 L CA -0.505 54.364 54.840 0.048 0.000 0.836 64 L CB 1.544 43.608 42.059 0.008 0.000 1.255 64 L HN 0.892 nan 8.230 nan 0.000 0.404 65 R N 5.669 126.165 120.500 -0.006 0.000 2.562 65 R HA 0.649 4.989 4.340 0.000 0.000 0.298 65 R C -1.209 174.980 176.300 -0.184 0.000 0.961 65 R CA -0.665 55.343 56.100 -0.153 0.000 0.881 65 R CB 2.464 32.653 30.300 -0.186 0.000 1.159 65 R HN 0.551 nan 8.270 nan 0.000 0.450 66 I N 3.399 123.798 120.570 -0.285 0.000 2.382 66 I HA 0.279 4.450 4.170 0.000 0.000 0.286 66 I C -1.056 174.960 176.117 -0.167 0.000 1.002 66 I CA -0.740 60.484 61.300 -0.128 0.000 1.135 66 I CB 1.074 39.018 38.000 -0.092 0.000 1.288 66 I HN 0.455 nan 8.210 nan 0.000 0.448 67 Y N 7.402 127.792 120.300 0.151 0.000 2.342 67 Y HA 0.382 4.932 4.550 0.001 0.000 0.338 67 Y C -2.200 173.723 175.900 0.038 0.000 0.965 67 Y CA -2.841 55.312 58.100 0.089 0.000 1.159 67 Y CB 1.149 39.626 38.460 0.029 0.000 1.157 67 Y HN 0.348 nan 8.280 nan 0.000 0.486 68 P HA 0.112 nan 4.420 nan 0.000 0.276 68 P C -0.635 176.532 177.300 -0.222 0.000 1.243 68 P CA -0.039 62.807 63.100 -0.424 0.000 0.768 68 P CB 1.261 32.768 31.700 -0.322 0.000 0.856 69 V N 3.151 122.894 119.914 -0.285 0.000 2.472 69 V HA 0.699 4.820 4.120 0.000 0.000 0.290 69 V C 0.363 176.379 176.094 -0.129 0.000 1.037 69 V CA -0.510 61.702 62.300 -0.147 0.000 0.908 69 V CB 1.269 33.014 31.823 -0.130 0.000 0.985 69 V HN 0.734 nan 8.190 nan 0.000 0.454 70 A N 3.419 126.193 122.820 -0.078 0.000 2.530 70 A HA 0.899 5.219 4.320 0.000 0.000 0.279 70 A C 0.016 177.579 177.584 -0.035 0.000 1.109 70 A CA 0.227 52.232 52.037 -0.053 0.000 0.763 70 A CB 1.075 20.046 19.000 -0.048 0.000 1.257 70 A HN 1.927 nan 8.150 nan 0.000 0.424 71 G N 0.561 109.346 108.800 -0.025 0.000 2.316 71 G HA2 0.388 4.348 3.960 0.000 0.000 0.349 71 G HA3 0.388 4.348 3.960 0.000 0.000 0.349 71 G C -0.765 174.126 174.900 -0.015 0.000 1.274 71 G CA -0.320 44.770 45.100 -0.017 0.000 1.018 71 G HN 1.278 nan 8.290 nan 0.000 0.486 72 Q N 0.072 119.864 119.800 -0.014 0.000 2.293 72 Q HA 0.549 4.890 4.340 0.000 0.000 0.263 72 Q C 0.342 176.330 176.000 -0.020 0.000 1.002 72 Q CA -0.267 55.529 55.803 -0.011 0.000 0.910 72 Q CB 1.165 29.898 28.738 -0.009 0.000 1.185 72 Q HN 0.831 nan 8.270 nan 0.000 0.401 73 V N 4.913 124.816 119.914 -0.018 0.000 2.637 73 V HA 0.142 4.262 4.120 0.000 0.000 0.296 73 V C 0.211 176.291 176.094 -0.023 0.000 1.046 73 V CA 0.019 62.303 62.300 -0.027 0.000 1.066 73 V CB 0.902 32.711 31.823 -0.024 0.000 0.968 73 V HN 0.787 nan 8.190 nan 0.000 0.483 74 E N 3.158 123.340 120.200 -0.030 0.000 2.183 74 E HA 0.631 4.981 4.350 0.000 0.000 0.271 74 E C -1.444 175.139 176.600 -0.028 0.000 0.919 74 E CA -0.642 55.743 56.400 -0.026 0.000 0.781 74 E CB 2.486 32.169 29.700 -0.027 0.000 1.140 74 E HN 0.427 nan 8.360 nan 0.000 0.402 75 V N 4.291 124.191 119.914 -0.023 0.000 2.531 75 V HA 0.378 4.499 4.120 0.000 0.000 0.301 75 V C -0.452 175.629 176.094 -0.021 0.000 1.034 75 V CA -0.708 61.578 62.300 -0.024 0.000 0.865 75 V CB 1.370 33.181 31.823 -0.020 0.000 0.995 75 V HN 0.528 nan 8.190 nan 0.000 0.424 76 L N 4.338 125.547 121.223 -0.023 0.000 2.329 76 L HA 0.903 5.243 4.340 0.000 0.000 0.279 76 L C 0.901 177.759 176.870 -0.020 0.000 1.014 76 L CA 0.111 54.939 54.840 -0.020 0.000 0.814 76 L CB 1.616 43.663 42.059 -0.021 0.000 1.257 76 L HN 0.954 nan 8.230 nan 0.000 0.424 77 G N 1.735 110.525 108.800 -0.017 0.000 2.527 77 G HA2 -0.177 3.784 3.960 0.000 0.000 0.227 77 G HA3 -0.177 3.784 3.960 0.000 0.000 0.227 77 G C -0.277 174.613 174.900 -0.016 0.000 1.291 77 G CA -0.347 44.744 45.100 -0.016 0.000 0.904 77 G HN 0.850 nan 8.290 nan 0.000 0.577 78 V N -0.683 119.221 119.914 -0.017 0.000 3.385 78 V HA 0.842 4.962 4.120 0.000 0.000 0.301 78 V C 1.389 177.470 176.094 -0.022 0.000 1.082 78 V CA 0.873 63.162 62.300 -0.018 0.000 1.085 78 V CB 0.725 32.538 31.823 -0.017 0.000 1.152 78 V HN 3.055 nan 8.190 nan 0.000 0.465 79 G N 1.556 110.342 108.800 -0.022 0.000 2.541 79 G HA2 0.052 4.013 3.960 0.000 0.000 0.686 79 G HA3 0.052 4.013 3.960 0.000 0.000 0.686 79 G C -2.990 171.896 174.900 -0.024 0.000 1.286 79 G CA -0.506 44.577 45.100 -0.028 0.000 0.894 79 G HN 1.028 nan 8.290 nan 0.000 0.575 80 P HA 0.425 nan 4.420 nan 0.000 0.268 80 P C 0.512 177.806 177.300 -0.011 0.000 1.204 80 P CA -0.296 62.794 63.100 -0.018 0.000 0.768 80 P CB 0.383 32.070 31.700 -0.022 0.000 0.842 81 L N 5.135 126.356 121.223 -0.004 0.000 2.456 81 L HA 0.216 4.556 4.340 0.000 0.000 0.272 81 L C -1.324 175.550 176.870 0.008 0.000 1.189 81 L CA -1.511 53.329 54.840 -0.000 0.000 0.846 81 L CB -0.462 41.598 42.059 0.002 0.000 1.111 81 L HN 0.355 nan 8.230 nan 0.000 0.475 82 P HA 0.161 nan 4.420 nan 0.000 0.276 82 P C -0.439 176.877 177.300 0.026 0.000 1.252 82 P CA -0.638 62.472 63.100 0.016 0.000 0.802 82 P CB 0.812 32.515 31.700 0.006 0.000 1.035 83 E N 0.000 120.226 120.200 0.043 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.426 56.400 0.044 0.000 0.976 83 E CB 0.000 29.742 29.700 0.070 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440