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 5upj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK 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 0.000 177.281 177.300 -0.032 0.000 1.155 1 P CA 0.000 63.078 63.100 -0.037 0.000 0.800 1 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 2 Q N 0.630 120.320 119.800 -0.184 0.000 2.305 2 Q HA 0.627 4.968 4.340 0.002 0.000 0.271 2 Q C -1.751 174.095 176.000 -0.257 0.000 1.046 2 Q CA -0.494 55.261 55.803 -0.079 0.000 0.798 2 Q CB 1.414 30.135 28.738 -0.029 0.000 1.286 2 Q HN 0.341 nan 8.270 nan 0.000 0.435 3 F N 1.125 121.092 119.950 0.029 0.000 2.444 3 F HA 0.324 4.851 4.527 0.001 0.000 0.342 3 F C 1.063 176.883 175.800 0.034 0.000 1.121 3 F CA -0.399 57.621 58.000 0.033 0.000 0.997 3 F CB 2.193 41.204 39.000 0.019 0.000 1.130 3 F HN 0.532 nan 8.300 nan 0.000 0.454 4 S N 2.681 118.490 115.700 0.183 0.000 2.528 4 S HA 0.086 4.557 4.470 0.002 0.000 0.219 4 S C 1.368 175.982 174.600 0.024 0.000 0.985 4 S CA 0.049 58.346 58.200 0.162 0.000 0.914 4 S CB -0.312 63.102 63.200 0.357 0.000 0.776 4 S HN 0.720 nan 8.310 nan 0.000 0.526 5 L N -2.096 119.178 121.223 0.084 0.000 4.988 5 L HA -0.290 4.051 4.340 0.002 0.000 0.439 5 L C 0.822 177.657 176.870 -0.058 0.000 1.080 5 L CA 0.719 55.548 54.840 -0.017 0.000 1.018 5 L CB -1.861 40.132 42.059 -0.111 0.000 1.945 5 L HN 0.456 nan 8.230 nan 0.000 0.782 6 W N 0.294 121.619 121.300 0.042 0.000 2.519 6 W HA 0.015 4.674 4.660 -0.002 0.000 0.266 6 W C 2.057 178.591 176.519 0.025 0.000 1.253 6 W CA 1.511 58.872 57.345 0.026 0.000 1.274 6 W CB 0.086 29.557 29.460 0.019 0.000 1.114 6 W HN 0.280 nan 8.180 nan 0.000 0.596 7 K N 0.131 120.677 120.400 0.243 0.000 2.706 7 K HA 0.445 4.766 4.320 0.002 0.000 0.203 7 K C 0.127 176.792 176.600 0.108 0.000 1.102 7 K CA -0.651 55.730 56.287 0.157 0.000 1.058 7 K CB -0.219 32.368 32.500 0.144 0.000 0.779 7 K HN 0.101 nan 8.250 nan 0.000 0.483 8 R N 0.865 121.415 120.500 0.083 0.000 1.827 8 R HA -0.075 4.266 4.340 0.002 0.000 0.385 8 R C -2.696 173.638 176.300 0.057 0.000 1.215 8 R CA 0.531 56.657 56.100 0.044 0.000 0.985 8 R CB -0.558 29.757 30.300 0.024 0.000 2.989 8 R HN 0.416 nan 8.270 nan 0.000 0.489 9 P HA 0.048 nan 4.420 nan 0.000 0.264 9 P C -0.528 176.689 177.300 -0.139 0.000 1.537 9 P CA 0.118 63.177 63.100 -0.068 0.000 1.189 9 P CB 0.544 32.061 31.700 -0.306 0.000 1.687 10 V N 4.732 124.635 119.914 -0.017 0.000 2.513 10 V HA 0.483 4.605 4.120 0.002 0.000 0.299 10 V C 0.761 176.848 176.094 -0.012 0.000 1.035 10 V CA -0.650 61.616 62.300 -0.057 0.000 0.889 10 V CB 2.059 33.859 31.823 -0.038 0.000 0.988 10 V HN 0.426 nan 8.190 nan 0.000 0.440 11 V N 1.553 121.414 119.914 -0.089 0.000 3.167 11 V HA 0.765 4.886 4.120 0.002 0.000 0.310 11 V C -0.399 175.609 176.094 -0.143 0.000 1.207 11 V CA -0.673 61.594 62.300 -0.054 0.000 1.059 11 V CB 2.286 34.099 31.823 -0.016 0.000 1.079 11 V HN 0.687 nan 8.190 nan 0.000 0.446 12 T N 1.896 116.370 114.554 -0.134 0.000 2.758 12 T HA 0.840 5.191 4.350 0.002 0.000 0.285 12 T C -0.110 174.405 174.700 -0.309 0.000 0.981 12 T CA 0.267 62.219 62.100 -0.247 0.000 0.965 12 T CB 0.975 69.703 68.868 -0.234 0.000 0.927 12 T HN 1.382 nan 8.240 nan 0.000 0.448 13 A N 3.229 125.830 122.820 -0.364 0.000 2.380 13 A HA 0.822 5.143 4.320 0.002 0.000 0.315 13 A C -1.612 175.768 177.584 -0.339 0.000 1.101 13 A CA -0.821 51.089 52.037 -0.211 0.000 0.771 13 A CB 1.009 20.004 19.000 -0.008 0.000 1.287 13 A HN 0.790 nan 8.150 nan 0.000 0.436 14 Y N 0.715 121.061 120.300 0.076 0.000 2.335 14 Y HA 0.548 5.100 4.550 0.002 0.000 0.338 14 Y C 0.005 175.948 175.900 0.070 0.000 0.977 14 Y CA -0.497 57.635 58.100 0.053 0.000 1.114 14 Y CB 1.491 39.972 38.460 0.035 0.000 1.182 14 Y HN 0.427 nan 8.280 nan 0.000 0.463 15 I N 4.235 124.910 120.570 0.175 0.000 2.337 15 I HA 0.178 4.349 4.170 0.002 0.000 0.285 15 I C -0.297 175.863 176.117 0.072 0.000 1.041 15 I CA -0.432 60.937 61.300 0.114 0.000 1.199 15 I CB 0.721 38.772 38.000 0.085 0.000 1.370 15 I HN 0.702 nan 8.210 nan 0.000 0.470 16 E N 4.931 125.168 120.200 0.061 0.000 2.360 16 E HA -0.271 4.080 4.350 0.002 0.000 0.238 16 E C 1.077 177.702 176.600 0.042 0.000 1.186 16 E CA 0.925 57.342 56.400 0.028 0.000 0.719 16 E CB -1.266 28.427 29.700 -0.012 0.000 1.236 16 E HN 1.198 nan 8.360 nan 0.000 0.386 17 G N -0.313 108.537 108.800 0.083 0.000 2.299 17 G HA2 -0.356 3.605 3.960 0.002 0.000 0.237 17 G HA3 -0.356 3.605 3.960 0.002 0.000 0.237 17 G C 0.231 175.236 174.900 0.174 0.000 1.027 17 G CA 0.394 45.543 45.100 0.082 0.000 0.619 17 G HN 0.342 nan 8.290 nan 0.000 0.513 18 Q N 2.434 122.322 119.800 0.146 0.000 2.288 18 Q HA 0.445 4.786 4.340 0.002 0.000 0.258 18 Q C -2.384 173.700 176.000 0.140 0.000 0.957 18 Q CA -1.528 54.350 55.803 0.125 0.000 0.919 18 Q CB 1.682 30.450 28.738 0.050 0.000 1.185 18 Q HN 0.358 nan 8.270 nan 0.000 0.408 19 P HA 0.123 nan 4.420 nan 0.000 0.285 19 P C -0.840 176.363 177.300 -0.163 0.000 1.259 19 P CA -0.192 62.801 63.100 -0.177 0.000 0.794 19 P CB 1.237 32.872 31.700 -0.108 0.000 0.940 20 V N 0.085 119.856 119.914 -0.239 0.000 3.167 20 V HA 0.633 4.754 4.120 0.002 0.000 0.310 20 V C -0.669 175.289 176.094 -0.228 0.000 1.207 20 V CA -1.029 61.164 62.300 -0.178 0.000 1.059 20 V CB 2.501 34.244 31.823 -0.134 0.000 1.079 20 V HN 0.329 nan 8.190 nan 0.000 0.446 21 E N 1.156 121.240 120.200 -0.193 0.000 2.176 21 E HA 0.661 5.012 4.350 0.002 0.000 0.267 21 E C -1.064 175.387 176.600 -0.248 0.000 0.893 21 E CA -0.433 55.849 56.400 -0.197 0.000 0.761 21 E CB 2.335 31.957 29.700 -0.129 0.000 1.133 21 E HN 1.057 nan 8.360 nan 0.000 0.409 22 V N 0.228 119.945 119.914 -0.329 0.000 2.925 22 V HA 0.560 4.681 4.120 0.002 0.000 0.311 22 V C -0.888 175.016 176.094 -0.317 0.000 1.104 22 V CA -1.202 60.844 62.300 -0.424 0.000 0.954 22 V CB 1.885 33.149 31.823 -0.931 0.000 1.022 22 V HN 0.492 nan 8.190 nan 0.000 0.427 23 L N 4.067 125.150 121.223 -0.233 0.000 2.289 23 L HA 0.670 5.011 4.340 0.002 0.000 0.285 23 L C -0.631 176.153 176.870 -0.144 0.000 1.049 23 L CA -0.336 54.407 54.840 -0.161 0.000 0.804 23 L CB 1.158 43.155 42.059 -0.102 0.000 1.195 23 L HN 0.711 nan 8.230 nan 0.000 0.428 24 L N 5.231 126.356 121.223 -0.164 0.000 2.342 24 L HA 0.338 4.679 4.340 0.002 0.000 0.285 24 L C 0.036 176.856 176.870 -0.083 0.000 1.095 24 L CA 0.494 55.258 54.840 -0.127 0.000 0.843 24 L CB -0.082 41.821 42.059 -0.260 0.000 1.201 24 L HN 0.542 nan 8.230 nan 0.000 0.445 25 D N 1.579 121.963 120.400 -0.026 0.000 2.349 25 D HA 0.176 4.817 4.640 0.002 0.000 0.232 25 D C 0.853 177.144 176.300 -0.014 0.000 1.071 25 D CA -0.034 53.953 54.000 -0.021 0.000 0.832 25 D CB 1.653 42.451 40.800 -0.003 0.000 1.086 25 D HN 0.650 nan 8.370 nan 0.000 0.504 26 T N -0.166 114.373 114.554 -0.026 0.000 3.081 26 T HA 0.118 4.469 4.350 0.002 0.000 0.255 26 T C 1.538 176.228 174.700 -0.016 0.000 1.113 26 T CA 0.266 62.353 62.100 -0.021 0.000 1.082 26 T CB 0.420 69.272 68.868 -0.026 0.000 0.939 26 T HN 0.322 nan 8.240 nan 0.000 0.506 27 G N 0.811 109.601 108.800 -0.017 0.000 2.796 27 G HA2 0.523 4.484 3.960 0.002 0.000 0.210 27 G HA3 0.523 4.484 3.960 0.002 0.000 0.210 27 G C 0.574 175.468 174.900 -0.010 0.000 1.146 27 G CA 0.075 45.166 45.100 -0.015 0.000 0.779 27 G HN 0.763 nan 8.290 nan 0.000 0.535 28 A N 0.603 123.421 122.820 -0.005 0.000 2.331 28 A HA 0.508 4.830 4.320 0.002 0.000 0.283 28 A C 0.688 178.275 177.584 0.004 0.000 1.142 28 A CA -0.330 51.708 52.037 0.002 0.000 0.812 28 A CB 0.677 19.683 19.000 0.011 0.000 1.074 28 A HN 0.091 nan 8.150 nan 0.000 0.497 29 D N 0.547 120.950 120.400 0.004 0.000 2.249 29 D HA 0.011 4.652 4.640 0.002 0.000 0.205 29 D C -0.053 176.248 176.300 0.002 0.000 0.962 29 D CA 1.079 55.081 54.000 0.002 0.000 0.860 29 D CB 0.282 41.084 40.800 0.004 0.000 0.955 29 D HN 0.628 nan 8.370 nan 0.000 0.505 30 D N -0.276 120.130 120.400 0.010 0.000 2.621 30 D HA 0.421 5.062 4.640 0.002 0.000 0.255 30 D C -0.388 175.928 176.300 0.028 0.000 1.122 30 D CA -0.477 53.531 54.000 0.012 0.000 1.096 30 D CB 1.538 42.351 40.800 0.022 0.000 1.282 30 D HN -0.273 nan 8.370 nan 0.000 0.619 31 S N -0.099 115.622 115.700 0.035 0.000 2.536 31 S HA 0.668 5.139 4.470 0.002 0.000 0.287 31 S C -0.471 174.194 174.600 0.108 0.000 1.101 31 S CA -0.734 57.522 58.200 0.092 0.000 0.950 31 S CB 1.725 64.957 63.200 0.054 0.000 1.056 31 S HN 0.445 nan 8.310 nan 0.000 0.481 32 I N 2.339 122.990 120.570 0.134 0.000 2.656 32 I HA 0.717 4.888 4.170 0.002 0.000 0.292 32 I C -1.803 174.376 176.117 0.104 0.000 1.144 32 I CA -0.684 60.680 61.300 0.107 0.000 1.038 32 I CB 1.534 39.575 38.000 0.069 0.000 1.244 32 I HN 0.459 nan 8.210 nan 0.000 0.420 33 V N 5.736 125.707 119.914 0.094 0.000 3.007 33 V HA 0.738 4.859 4.120 0.002 0.000 0.311 33 V C -0.128 175.988 176.094 0.037 0.000 1.120 33 V CA -0.639 61.695 62.300 0.056 0.000 0.980 33 V CB 1.906 33.773 31.823 0.074 0.000 1.033 33 V HN 0.835 nan 8.190 nan 0.000 0.429 34 A N 1.714 124.541 122.820 0.011 0.000 2.290 34 A HA 0.752 5.073 4.320 0.002 0.000 0.310 34 A C 1.141 178.727 177.584 0.002 0.000 1.202 34 A CA 0.481 52.523 52.037 0.007 0.000 0.837 34 A CB 0.594 19.592 19.000 -0.002 0.000 1.139 34 A HN 2.159 nan 8.150 nan 0.000 0.509 35 G N 1.600 110.404 108.800 0.007 0.000 2.358 35 G HA2 -0.235 3.727 3.960 0.002 0.000 0.224 35 G HA3 -0.235 3.727 3.960 0.002 0.000 0.224 35 G C 0.571 175.470 174.900 -0.002 0.000 1.073 35 G CA 0.154 45.254 45.100 0.001 0.000 0.635 35 G HN 1.973 nan 8.290 nan 0.000 0.509 36 I N 0.224 120.793 120.570 -0.001 0.000 2.815 36 I HA 0.570 4.741 4.170 0.002 0.000 0.291 36 I C 0.037 176.133 176.117 -0.034 0.000 1.209 36 I CA 0.426 61.715 61.300 -0.019 0.000 1.431 36 I CB 0.873 38.862 38.000 -0.019 0.000 1.351 36 I HN 0.313 nan 8.210 nan 0.000 0.585 37 E N 6.588 126.750 120.200 -0.062 0.000 2.216 37 E HA 0.613 4.964 4.350 0.002 0.000 0.260 37 E C -1.350 175.158 176.600 -0.154 0.000 0.880 37 E CA -0.685 55.671 56.400 -0.074 0.000 0.765 37 E CB 1.381 31.063 29.700 -0.031 0.000 1.174 37 E HN 0.764 nan 8.360 nan 0.000 0.417 38 L N 1.909 122.937 121.223 -0.326 0.000 2.343 38 L HA 0.736 5.077 4.340 0.002 0.000 0.264 38 L C 1.038 177.778 176.870 -0.216 0.000 1.050 38 L CA -0.630 53.955 54.840 -0.425 0.000 0.956 38 L CB 1.409 42.898 42.059 -0.949 0.000 1.576 38 L HN 0.710 nan 8.230 nan 0.000 0.521 39 G N -1.628 107.103 108.800 -0.116 0.000 3.314 39 G HA2 0.118 4.079 3.960 0.002 0.000 0.230 39 G HA3 0.118 4.079 3.960 0.002 0.000 0.230 39 G C 0.126 175.175 174.900 0.249 0.000 1.058 39 G CA -0.233 44.947 45.100 0.133 0.000 0.926 39 G HN 0.529 nan 8.290 nan 0.000 0.564 40 N N 0.862 119.682 118.700 0.201 0.000 2.178 40 N HA 0.286 5.027 4.740 0.002 0.000 0.217 40 N C 0.795 176.549 175.510 0.407 0.000 1.342 40 N CA 0.753 53.966 53.050 0.271 0.000 0.884 40 N CB 0.012 38.634 38.487 0.226 0.000 1.105 40 N HN 0.399 nan 8.380 nan 0.000 0.444 41 N N -0.443 118.396 118.700 0.232 0.000 2.492 41 N HA 0.347 5.088 4.740 0.002 0.000 0.262 41 N C -0.834 174.762 175.510 0.142 0.000 1.202 41 N CA 0.003 53.113 53.050 0.100 0.000 0.926 41 N CB -0.438 nan 38.487 nan 0.000 1.078 41 N HN 0.591 nan 8.380 nan 0.000 0.454 42 Y N -1.571 118.673 120.300 -0.093 0.000 2.553 42 Y HA 0.805 5.356 4.550 0.002 0.000 0.347 42 Y C -0.127 175.650 175.900 -0.204 0.000 1.019 42 Y CA -1.549 56.362 58.100 -0.315 0.000 1.032 42 Y CB 1.204 39.200 38.460 -0.773 0.000 1.284 42 Y HN 0.519 nan 8.280 nan 0.000 0.466 43 S N 3.357 119.075 115.700 0.032 0.000 2.547 43 S HA 0.618 5.089 4.470 0.002 0.000 0.281 43 S C -3.079 171.536 174.600 0.025 0.000 1.118 43 S CA -1.797 56.412 58.200 0.015 0.000 0.947 43 S CB 1.514 64.701 63.200 -0.021 0.000 1.053 43 S HN 0.591 nan 8.310 nan 0.000 0.482 44 P HA 0.287 nan 4.420 nan 0.000 0.271 44 P C -1.114 176.184 177.300 -0.004 0.000 1.216 44 P CA -0.235 62.872 63.100 0.013 0.000 0.776 44 P CB 0.615 32.327 31.700 0.021 0.000 0.881 45 K N 2.608 123.004 120.400 -0.007 0.000 2.575 45 K HA 0.574 4.895 4.320 0.002 0.000 0.279 45 K C -1.323 175.282 176.600 0.009 0.000 0.969 45 K CA -0.964 55.322 56.287 -0.002 0.000 0.868 45 K CB 2.043 34.544 32.500 0.002 0.000 1.457 45 K HN 0.540 nan 8.250 nan 0.000 0.426 46 I N 1.606 122.185 120.570 0.016 0.000 2.608 46 I HA 0.645 4.816 4.170 0.002 0.000 0.295 46 I C -1.059 175.128 176.117 0.116 0.000 1.049 46 I CA -0.786 60.543 61.300 0.049 0.000 1.063 46 I CB 1.908 39.906 38.000 -0.003 0.000 1.248 46 I HN 0.421 nan 8.210 nan 0.000 0.424 47 V N 2.410 122.431 119.914 0.178 0.000 2.960 47 V HA 0.940 5.061 4.120 0.002 0.000 0.315 47 V C 0.165 176.428 176.094 0.281 0.000 1.087 47 V CA -0.428 61.993 62.300 0.201 0.000 0.982 47 V CB 1.316 33.197 31.823 0.096 0.000 1.039 47 V HN 0.966 nan 8.190 nan 0.000 0.437 48 G N 0.810 109.693 108.800 0.139 0.000 2.384 48 G HA2 0.653 4.614 3.960 0.002 0.000 0.316 48 G HA3 0.653 4.614 3.960 0.002 0.000 0.316 48 G C 0.005 174.788 174.900 -0.194 0.000 1.160 48 G CA -0.001 44.938 45.100 -0.267 0.000 0.936 48 G HN 1.287 nan 8.290 nan 0.000 0.455 49 G N 1.122 109.797 108.800 -0.208 0.000 2.532 49 G HA2 0.429 4.390 3.960 0.002 0.000 0.291 49 G HA3 0.429 4.390 3.960 0.002 0.000 0.291 49 G C 1.076 175.884 174.900 -0.153 0.000 1.349 49 G CA -0.459 44.564 45.100 -0.128 0.000 1.038 49 G HN 0.898 nan 8.290 nan 0.000 0.518 50 I N -2.076 118.433 120.570 -0.102 0.000 3.241 50 I HA 0.287 4.458 4.170 0.002 0.000 0.280 50 I C 1.444 177.501 176.117 -0.100 0.000 1.320 50 I CA 0.844 62.088 61.300 -0.093 0.000 1.413 50 I CB -0.083 37.880 38.000 -0.062 0.000 1.060 50 I HN 0.396 nan 8.210 nan 0.000 0.500 51 G N -0.904 107.823 108.800 -0.121 0.000 3.738 51 G HA2 0.620 4.581 3.960 0.002 0.000 0.241 51 G HA3 0.620 4.581 3.960 0.002 0.000 0.241 51 G C 0.301 175.123 174.900 -0.130 0.000 1.068 51 G CA 0.247 45.284 45.100 -0.105 0.000 0.899 51 G HN 0.813 nan 8.290 nan 0.000 0.519 52 G N -0.654 108.017 108.800 -0.214 0.000 2.320 52 G HA2 0.408 4.369 3.960 0.002 0.000 0.297 52 G HA3 0.408 4.369 3.960 0.002 0.000 0.297 52 G C -1.698 173.020 174.900 -0.303 0.000 1.344 52 G CA -0.969 43.993 45.100 -0.229 0.000 0.851 52 G HN 0.120 nan 8.290 nan 0.000 0.567 53 F N -0.030 119.920 119.950 -0.001 0.000 2.397 53 F HA 0.769 5.298 4.527 0.003 0.000 0.331 53 F C 0.604 176.403 175.800 -0.001 0.000 1.090 53 F CA -0.743 57.256 58.000 -0.001 0.000 1.065 53 F CB 1.610 40.609 39.000 -0.001 0.000 1.184 53 F HN 0.127 nan 8.300 nan 0.000 0.499 54 I N 2.255 122.943 120.570 0.197 0.000 2.608 54 I HA 0.213 4.384 4.170 0.002 0.000 0.295 54 I C -0.638 175.535 176.117 0.093 0.000 1.049 54 I CA -0.921 60.443 61.300 0.107 0.000 1.063 54 I CB 1.927 39.964 38.000 0.062 0.000 1.248 54 I HN 0.519 nan 8.210 nan 0.000 0.424 55 N N 4.184 122.919 118.700 0.058 0.000 2.422 55 N HA 0.339 5.080 4.740 0.002 0.000 0.264 55 N C -0.165 175.359 175.510 0.023 0.000 1.063 55 N CA 0.042 53.112 53.050 0.034 0.000 0.959 55 N CB 1.573 40.072 38.487 0.019 0.000 1.087 55 N HN 0.648 nan 8.380 nan 0.000 0.483 56 T N -0.881 113.683 114.554 0.017 0.000 2.907 56 T HA 0.608 4.959 4.350 0.002 0.000 0.290 56 T C -0.542 174.142 174.700 -0.026 0.000 1.066 56 T CA -0.847 61.257 62.100 0.006 0.000 1.012 56 T CB 1.788 70.670 68.868 0.023 0.000 1.184 56 T HN 0.150 nan 8.240 nan 0.000 0.522 57 L N 0.967 122.155 121.223 -0.058 0.000 2.341 57 L HA 0.608 4.949 4.340 0.002 0.000 0.278 57 L C -0.369 176.402 176.870 -0.166 0.000 1.005 57 L CA -0.551 54.194 54.840 -0.159 0.000 0.818 57 L CB 1.639 43.520 42.059 -0.298 0.000 1.259 57 L HN 0.943 nan 8.230 nan 0.000 0.418 58 E N 3.553 123.647 120.200 -0.178 0.000 2.158 58 E HA 0.321 4.672 4.350 0.002 0.000 0.271 58 E C -1.765 174.729 176.600 -0.177 0.000 0.911 58 E CA -0.543 55.795 56.400 -0.103 0.000 0.767 58 E CB 0.944 30.630 29.700 -0.024 0.000 1.120 58 E HN 0.548 nan 8.360 nan 0.000 0.405 59 Y N 2.691 123.036 120.300 0.075 0.000 2.409 59 Y HA 0.391 4.942 4.550 0.001 0.000 0.339 59 Y C 0.365 176.295 175.900 0.051 0.000 1.033 59 Y CA -0.758 57.394 58.100 0.087 0.000 1.094 59 Y CB 1.463 39.965 38.460 0.071 0.000 1.210 59 Y HN 0.266 nan 8.280 nan 0.000 0.456 60 K N 1.197 121.726 120.400 0.215 0.000 2.281 60 K HA 0.290 4.611 4.320 0.002 0.000 0.242 60 K C -0.284 176.378 176.600 0.104 0.000 0.971 60 K CA -0.914 55.442 56.287 0.116 0.000 0.834 60 K CB 1.375 33.918 32.500 0.073 0.000 1.181 60 K HN 0.688 nan 8.250 nan 0.000 0.435 61 N N -0.161 118.574 118.700 0.058 0.000 2.735 61 N HA -0.146 4.595 4.740 0.002 0.000 0.248 61 N C -0.954 174.578 175.510 0.036 0.000 1.083 61 N CA 0.461 53.535 53.050 0.040 0.000 0.703 61 N CB -1.188 37.324 38.487 0.041 0.000 1.005 61 N HN 0.273 nan 8.380 nan 0.000 0.550 62 V N 0.489 120.422 119.914 0.032 0.000 2.461 62 V HA 0.155 4.276 4.120 0.002 0.000 0.275 62 V C 1.008 177.103 176.094 0.001 0.000 1.047 62 V CA -0.632 61.675 62.300 0.011 0.000 0.955 62 V CB 1.757 33.586 31.823 0.010 0.000 0.988 62 V HN 0.159 nan 8.190 nan 0.000 0.471 63 E N 4.825 125.027 120.200 0.004 0.000 2.290 63 E HA 0.404 4.755 4.350 0.002 0.000 0.277 63 E C -1.112 175.506 176.600 0.029 0.000 1.035 63 E CA -0.226 56.181 56.400 0.012 0.000 0.873 63 E CB 0.687 30.395 29.700 0.013 0.000 1.029 63 E HN 0.620 nan 8.360 nan 0.000 0.419 64 I N 4.094 124.684 120.570 0.032 0.000 2.498 64 I HA 0.210 4.381 4.170 0.002 0.000 0.290 64 I C -0.491 175.688 176.117 0.105 0.000 1.032 64 I CA -0.589 60.754 61.300 0.072 0.000 1.073 64 I CB 2.043 40.046 38.000 0.005 0.000 1.251 64 I HN 0.552 nan 8.210 nan 0.000 0.426 65 E N 6.333 126.645 120.200 0.186 0.000 2.165 65 E HA 0.611 4.962 4.350 0.002 0.000 0.266 65 E C -1.861 174.898 176.600 0.265 0.000 0.889 65 E CA -0.492 56.032 56.400 0.206 0.000 0.756 65 E CB 2.384 32.212 29.700 0.213 0.000 1.131 65 E HN 0.384 nan 8.360 nan 0.000 0.411 66 V N 5.825 125.863 119.914 0.206 0.000 2.971 66 V HA 0.276 4.397 4.120 0.002 0.000 0.309 66 V C 0.064 176.254 176.094 0.160 0.000 1.130 66 V CA -0.657 61.765 62.300 0.203 0.000 0.964 66 V CB 1.591 33.577 31.823 0.272 0.000 1.029 66 V HN 0.983 nan 8.190 nan 0.000 0.427 67 L N 5.910 127.224 121.223 0.152 0.000 3.948 67 L HA -0.237 4.104 4.340 0.002 0.000 0.453 67 L C 0.782 177.722 176.870 0.116 0.000 1.137 67 L CA 0.952 55.876 54.840 0.140 0.000 0.881 67 L CB -1.542 40.609 42.059 0.153 0.000 1.797 67 L HN 1.006 nan 8.230 nan 0.000 0.957 68 N N -1.377 117.395 118.700 0.119 0.000 2.818 68 N HA -0.151 4.590 4.740 0.002 0.000 0.250 68 N C -0.057 175.496 175.510 0.071 0.000 1.108 68 N CA 1.389 54.492 53.050 0.089 0.000 0.745 68 N CB -0.647 37.883 38.487 0.070 0.000 1.104 68 N HN 0.635 nan 8.380 nan 0.000 0.557 69 K N 0.672 121.120 120.400 0.080 0.000 2.443 69 K HA 0.364 4.685 4.320 0.002 0.000 0.252 69 K C -0.147 176.488 176.600 0.059 0.000 0.933 69 K CA -0.563 55.760 56.287 0.060 0.000 0.792 69 K CB 2.355 34.890 32.500 0.057 0.000 1.185 69 K HN -0.051 nan 8.250 nan 0.000 0.425 70 K N 1.554 121.978 120.400 0.041 0.000 2.130 70 K HA 0.524 4.845 4.320 0.002 0.000 0.268 70 K C -0.777 175.835 176.600 0.020 0.000 0.983 70 K CA -0.680 55.628 56.287 0.035 0.000 0.893 70 K CB 1.953 34.468 32.500 0.025 0.000 1.066 70 K HN 0.235 nan 8.250 nan 0.000 0.450 71 V N 1.930 121.851 119.914 0.011 0.000 3.188 71 V HA 0.503 4.624 4.120 0.002 0.000 0.305 71 V C -1.797 174.288 176.094 -0.014 0.000 1.232 71 V CA -0.893 61.402 62.300 -0.009 0.000 1.043 71 V CB 2.428 34.233 31.823 -0.030 0.000 1.068 71 V HN 0.670 nan 8.190 nan 0.000 0.439 72 R N 2.351 122.840 120.500 -0.019 0.000 2.343 72 R HA 0.898 5.239 4.340 0.002 0.000 0.320 72 R C -0.485 175.798 176.300 -0.027 0.000 0.956 72 R CA 0.624 56.716 56.100 -0.014 0.000 0.836 72 R CB 1.209 31.506 30.300 -0.005 0.000 1.151 72 R HN 1.182 nan 8.270 nan 0.000 0.450 73 A N 1.652 124.452 122.820 -0.032 0.000 2.533 73 A HA 0.706 5.027 4.320 0.002 0.000 0.293 73 A C -1.161 176.411 177.584 -0.019 0.000 1.228 73 A CA -0.668 51.341 52.037 -0.047 0.000 0.689 73 A CB 1.522 20.457 19.000 -0.109 0.000 1.303 73 A HN 0.527 nan 8.150 nan 0.000 0.444 74 T N 0.880 115.420 114.554 -0.024 0.000 2.771 74 T HA 0.645 4.996 4.350 0.002 0.000 0.281 74 T C -0.624 174.077 174.700 0.002 0.000 0.982 74 T CA 0.135 62.243 62.100 0.013 0.000 0.978 74 T CB 0.472 69.346 68.868 0.010 0.000 0.930 74 T HN 0.591 nan 8.240 nan 0.000 0.447 75 I N 2.425 123.030 120.570 0.059 0.000 3.006 75 I HA 0.572 4.743 4.170 0.002 0.000 0.306 75 I C -1.486 174.709 176.117 0.130 0.000 1.250 75 I CA -1.274 60.067 61.300 0.069 0.000 0.996 75 I CB 2.082 40.119 38.000 0.062 0.000 1.261 75 I HN 0.549 nan 8.210 nan 0.000 0.442 76 M N 3.605 123.275 119.600 0.117 0.000 2.598 76 M HA 0.432 4.913 4.480 0.002 0.000 0.317 76 M C -0.735 175.639 176.300 0.123 0.000 1.179 76 M CA -0.649 54.719 55.300 0.114 0.000 0.936 76 M CB 2.095 34.736 32.600 0.069 0.000 1.713 76 M HN 0.474 nan 8.290 nan 0.000 0.460 77 T N 0.850 115.475 114.554 0.119 0.000 2.841 77 T HA 0.877 5.229 4.350 0.002 0.000 0.283 77 T C -0.581 174.150 174.700 0.051 0.000 1.000 77 T CA -0.249 61.909 62.100 0.098 0.000 0.977 77 T CB 1.478 70.429 68.868 0.138 0.000 0.979 77 T HN 0.954 nan 8.240 nan 0.000 0.446 78 G N 2.190 111.012 108.800 0.038 0.000 2.430 78 G HA2 0.357 4.318 3.960 0.002 0.000 0.300 78 G HA3 0.357 4.318 3.960 0.002 0.000 0.300 78 G C -1.630 173.281 174.900 0.019 0.000 1.330 78 G CA -0.714 44.400 45.100 0.023 0.000 0.813 78 G HN 0.569 nan 8.290 nan 0.000 0.487 79 D N 0.714 121.122 120.400 0.015 0.000 2.551 79 D HA 0.449 5.090 4.640 0.002 0.000 0.223 79 D C 0.399 176.705 176.300 0.010 0.000 1.144 79 D CA 0.232 54.238 54.000 0.010 0.000 1.025 79 D CB 0.279 41.084 40.800 0.009 0.000 1.085 79 D HN 0.383 nan 8.370 nan 0.000 0.506 80 T N 2.103 116.662 114.554 0.009 0.000 2.875 80 T HA 0.362 4.713 4.350 0.002 0.000 0.284 80 T C -1.249 173.449 174.700 -0.003 0.000 0.995 80 T CA -1.715 60.388 62.100 0.005 0.000 1.060 80 T CB 1.447 70.320 68.868 0.010 0.000 0.967 80 T HN 0.185 nan 8.240 nan 0.000 0.476 81 P HA 0.180 nan 4.420 nan 0.000 0.225 81 P C -0.078 177.211 177.300 -0.018 0.000 1.156 81 P CA 0.607 63.700 63.100 -0.012 0.000 0.787 81 P CB 0.106 31.799 31.700 -0.012 0.000 0.802 82 I N -1.006 119.552 120.570 -0.020 0.000 2.569 82 I HA 0.370 4.541 4.170 0.002 0.000 0.290 82 I C -0.697 175.400 176.117 -0.033 0.000 1.088 82 I CA -1.236 60.046 61.300 -0.030 0.000 1.047 82 I CB 1.731 39.712 38.000 -0.032 0.000 1.237 82 I HN -0.336 nan 8.210 nan 0.000 0.421 83 N N 6.603 125.271 118.700 -0.055 0.000 2.444 83 N HA 0.612 5.353 4.740 0.002 0.000 0.271 83 N C -0.700 174.758 175.510 -0.086 0.000 1.069 83 N CA -0.184 52.827 53.050 -0.066 0.000 0.965 83 N CB 1.543 39.964 38.487 -0.111 0.000 1.092 83 N HN 0.681 nan 8.380 nan 0.000 0.476 84 I N -2.063 118.492 120.570 -0.025 0.000 2.730 84 I HA 0.586 4.757 4.170 0.002 0.000 0.298 84 I C -1.256 174.971 176.117 0.183 0.000 1.089 84 I CA -0.923 60.380 61.300 0.006 0.000 1.041 84 I CB 1.842 39.856 38.000 0.023 0.000 1.235 84 I HN -0.002 nan 8.210 nan 0.000 0.423 85 F N 3.143 123.065 119.950 -0.047 0.000 2.402 85 F HA 0.735 5.263 4.527 0.002 0.000 0.355 85 F C 0.815 176.589 175.800 -0.042 0.000 1.123 85 F CA -1.105 56.871 58.000 -0.041 0.000 1.021 85 F CB 1.691 40.660 39.000 -0.051 0.000 1.160 85 F HN 0.744 nan 8.300 nan 0.000 0.451 86 G N 3.594 112.465 108.800 0.118 0.000 2.525 86 G HA2 0.256 4.217 3.960 0.002 0.000 0.287 86 G HA3 0.256 4.217 3.960 0.002 0.000 0.287 86 G C 0.924 175.827 174.900 0.004 0.000 1.350 86 G CA -0.612 44.514 45.100 0.042 0.000 1.039 86 G HN 0.625 nan 8.290 nan 0.000 0.513 87 R N 0.271 120.768 120.500 -0.005 0.000 2.193 87 R HA -0.110 4.231 4.340 0.002 0.000 0.229 87 R C 2.234 178.516 176.300 -0.030 0.000 1.110 87 R CA 1.246 57.337 56.100 -0.015 0.000 0.988 87 R CB -0.135 30.159 30.300 -0.011 0.000 0.871 87 R HN 0.672 nan 8.270 nan 0.000 0.458 88 N N 1.084 119.760 118.700 -0.041 0.000 2.244 88 N HA -0.163 4.578 4.740 0.002 0.000 0.183 88 N C 1.544 177.003 175.510 -0.085 0.000 1.016 88 N CA 1.335 54.352 53.050 -0.054 0.000 0.866 88 N CB -0.082 38.374 38.487 -0.052 0.000 0.980 88 N HN 0.299 nan 8.380 nan 0.000 0.430 89 I N -0.374 120.118 120.570 -0.129 0.000 2.927 89 I HA -0.036 4.135 4.170 0.002 0.000 0.268 89 I C 1.740 177.798 176.117 -0.097 0.000 1.153 89 I CA 0.021 61.210 61.300 -0.185 0.000 1.459 89 I CB 0.066 37.805 38.000 -0.435 0.000 1.149 89 I HN -0.056 nan 8.210 nan 0.000 0.443 90 L N 0.927 122.116 121.223 -0.056 0.000 2.042 90 L HA -0.223 4.118 4.340 0.002 0.000 0.210 90 L C 2.851 179.712 176.870 -0.015 0.000 1.076 90 L CA 2.578 57.408 54.840 -0.017 0.000 0.749 90 L CB -1.255 40.800 42.059 -0.007 0.000 0.893 90 L HN 0.404 nan 8.230 nan 0.000 0.432 91 T N -3.886 110.655 114.554 -0.021 0.000 2.867 91 T HA -0.100 4.251 4.350 0.002 0.000 0.268 91 T C 1.861 176.552 174.700 -0.014 0.000 1.057 91 T CA 0.871 62.962 62.100 -0.014 0.000 1.136 91 T CB -0.556 68.303 68.868 -0.015 0.000 0.874 91 T HN 0.242 nan 8.240 nan 0.000 0.466 92 A N 1.102 123.907 122.820 -0.025 0.000 2.067 92 A HA 0.302 4.623 4.320 0.002 0.000 0.219 92 A C 2.297 179.875 177.584 -0.009 0.000 1.158 92 A CA 0.808 52.832 52.037 -0.022 0.000 0.661 92 A CB -0.683 18.293 19.000 -0.040 0.000 0.801 92 A HN 0.574 nan 8.150 nan 0.000 0.452 93 L N -1.977 119.244 121.223 -0.003 0.000 2.307 93 L HA 0.220 4.561 4.340 0.002 0.000 0.211 93 L C 1.703 178.587 176.870 0.023 0.000 1.099 93 L CA 0.674 55.523 54.840 0.016 0.000 0.816 93 L CB -0.150 41.926 42.059 0.029 0.000 0.952 93 L HN 0.535 nan 8.230 nan 0.000 0.455 94 G N 0.145 108.955 108.800 0.016 0.000 2.130 94 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 94 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 94 G C 0.235 175.151 174.900 0.027 0.000 0.999 94 G CA -0.235 44.876 45.100 0.019 0.000 0.686 94 G HN 0.125 nan 8.290 nan 0.000 0.515 95 M N 0.739 120.356 119.600 0.027 0.000 2.226 95 M HA 0.522 5.003 4.480 0.002 0.000 0.324 95 M C 0.983 177.298 176.300 0.025 0.000 1.112 95 M CA 0.816 56.137 55.300 0.035 0.000 1.176 95 M CB 1.189 33.805 32.600 0.027 0.000 1.430 95 M HN 0.748 nan 8.290 nan 0.000 0.462 96 S N 0.963 116.682 115.700 0.031 0.000 2.705 96 S HA 0.771 5.242 4.470 0.002 0.000 0.280 96 S C -1.512 173.102 174.600 0.022 0.000 1.174 96 S CA -1.060 57.153 58.200 0.021 0.000 0.823 96 S CB 1.696 64.909 63.200 0.021 0.000 1.162 96 S HN 0.532 nan 8.310 nan 0.000 0.487 97 L N 2.060 123.291 121.223 0.013 0.000 2.349 97 L HA 0.700 5.041 4.340 0.002 0.000 0.278 97 L C -1.373 175.502 176.870 0.008 0.000 0.996 97 L CA -0.198 54.647 54.840 0.008 0.000 0.825 97 L CB 1.025 43.082 42.059 -0.004 0.000 1.243 97 L HN 0.877 nan 8.230 nan 0.000 0.412 98 N N 3.811 122.518 118.700 0.012 0.000 2.381 98 N HA 0.863 5.604 4.740 0.002 0.000 0.294 98 N C -1.424 174.088 175.510 0.004 0.000 1.216 98 N CA -0.642 52.415 53.050 0.010 0.000 0.803 98 N CB 2.114 40.611 38.487 0.018 0.000 1.372 98 N HN 0.467 nan 8.380 nan 0.000 0.500 99 L N 0.000 121.225 121.223 0.004 0.000 2.949 99 L HA 0.000 4.341 4.340 0.002 0.000 0.249 99 L CA 0.000 54.840 54.840 0.001 0.000 0.813 99 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502