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 1n32_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 5.265 125.194 119.914 0.025 0.000 2.963 2 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 2 V C -0.574 175.505 176.094 -0.024 0.000 1.077 2 V CA 0.709 63.003 62.300 -0.010 0.000 1.124 2 V CB 1.150 32.974 31.823 0.003 0.000 0.987 2 V HN 0.980 nan 8.190 nan 0.000 0.487 3 K N 5.323 125.681 120.400 -0.070 0.000 2.439 3 K HA 0.642 4.962 4.320 -0.000 0.000 0.260 3 K C -1.439 175.101 176.600 -0.100 0.000 1.032 3 K CA -0.888 55.367 56.287 -0.055 0.000 0.882 3 K CB 2.416 34.899 32.500 -0.030 0.000 1.420 3 K HN 0.579 nan 8.250 nan 0.000 0.455 4 I N 2.811 123.347 120.570 -0.056 0.000 2.521 4 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 4 I C -0.270 175.827 176.117 -0.035 0.000 1.054 4 I CA -0.581 60.680 61.300 -0.064 0.000 1.117 4 I CB 0.989 38.975 38.000 -0.024 0.000 1.217 4 I HN 0.573 nan 8.210 nan 0.000 0.469 5 R N 4.320 124.798 120.500 -0.037 0.000 2.947 5 R HA 0.736 5.076 4.340 -0.000 0.000 0.253 5 R C -1.705 174.601 176.300 0.011 0.000 1.208 5 R CA -0.974 55.117 56.100 -0.015 0.000 1.012 5 R CB 1.303 31.600 30.300 -0.005 0.000 1.267 5 R HN 0.137 nan 8.270 nan 0.000 0.473 6 L N 0.720 121.966 121.223 0.038 0.000 2.375 6 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 6 L C -0.221 176.773 176.870 0.206 0.000 1.107 6 L CA -0.138 54.785 54.840 0.138 0.000 0.806 6 L CB 1.481 43.587 42.059 0.078 0.000 1.146 6 L HN 0.878 nan 8.230 nan 0.000 0.447 7 A N 2.859 125.858 122.820 0.297 0.000 2.356 7 A HA 0.642 4.962 4.320 -0.000 0.000 0.310 7 A C -0.411 177.300 177.584 0.212 0.000 1.075 7 A CA -0.762 51.405 52.037 0.216 0.000 0.746 7 A CB 0.998 20.142 19.000 0.239 0.000 1.221 7 A HN 0.522 nan 8.150 nan 0.000 0.443 8 R N 2.010 122.485 120.500 -0.041 0.000 2.296 8 R HA 0.337 4.677 4.340 -0.000 0.000 0.323 8 R C -1.049 174.997 176.300 -0.423 0.000 1.067 8 R CA 0.228 56.188 56.100 -0.234 0.000 0.946 8 R CB -0.085 30.105 30.300 -0.184 0.000 0.991 8 R HN 0.773 nan 8.270 nan 0.000 0.448 9 F N 0.477 120.356 119.950 -0.118 0.000 2.856 9 F HA 0.207 4.734 4.527 -0.000 0.000 0.338 9 F C 1.675 177.449 175.800 -0.045 0.000 1.100 9 F CA -0.040 57.934 58.000 -0.043 0.000 1.150 9 F CB 0.561 39.566 39.000 0.008 0.000 1.101 9 F HN 0.648 nan 8.300 nan 0.000 0.548 10 G N 0.482 109.333 108.800 0.085 0.000 2.713 10 G HA2 0.296 4.256 3.960 -0.000 0.000 0.170 10 G HA3 0.296 4.256 3.960 -0.000 0.000 0.170 10 G C -0.038 174.891 174.900 0.048 0.000 1.724 10 G CA 0.927 46.101 45.100 0.123 0.000 0.892 10 G HN 0.323 nan 8.290 nan 0.000 0.376 11 S N -2.679 113.032 115.700 0.018 0.000 2.627 11 S HA 0.361 4.831 4.470 -0.000 0.000 0.268 11 S C -0.940 173.635 174.600 -0.042 0.000 1.130 11 S CA -0.826 57.367 58.200 -0.013 0.000 0.819 11 S CB 1.518 64.721 63.200 0.004 0.000 1.100 11 S HN 0.603 nan 8.310 nan 0.000 0.465 12 K N 0.799 121.146 120.400 -0.090 0.000 2.473 12 K HA -0.064 4.256 4.320 -0.000 0.000 0.277 12 K C 0.008 176.526 176.600 -0.137 0.000 1.052 12 K CA 0.869 57.028 56.287 -0.213 0.000 1.114 12 K CB -0.265 32.069 32.500 -0.276 0.000 0.869 12 K HN 0.792 nan 8.250 nan 0.000 0.481 13 H N 0.139 119.203 119.070 -0.011 0.000 3.906 13 H HA -0.222 4.334 4.556 -0.000 0.000 0.179 13 H C -0.281 175.040 175.328 -0.011 0.000 0.941 13 H CA 1.505 57.546 56.048 -0.010 0.000 1.232 13 H CB -1.168 28.590 29.762 -0.006 0.000 1.037 13 H HN 0.692 nan 8.280 nan 0.000 0.362 14 N N 1.563 120.319 118.700 0.093 0.000 2.818 14 N HA 0.174 4.914 4.740 -0.000 0.000 0.301 14 N C -2.785 172.775 175.510 0.083 0.000 1.821 14 N CA -1.586 51.522 53.050 0.096 0.000 0.930 14 N CB 0.788 39.349 38.487 0.124 0.000 1.263 14 N HN 0.080 nan 8.380 nan 0.000 0.487 15 P HA 0.131 nan 4.420 nan 0.000 0.271 15 P C -1.067 175.981 177.300 -0.421 0.000 1.216 15 P CA 0.266 63.233 63.100 -0.222 0.000 0.771 15 P CB 0.780 32.349 31.700 -0.218 0.000 0.864 16 H N 1.113 119.985 119.070 -0.329 0.000 3.096 16 H HA 0.385 4.940 4.556 -0.000 0.000 0.335 16 H C -0.558 174.659 175.328 -0.184 0.000 0.990 16 H CA -0.139 55.807 56.048 -0.170 0.000 1.393 16 H CB 0.597 30.332 29.762 -0.045 0.000 1.742 16 H HN 0.298 nan 8.280 nan 0.000 0.501 17 Y N 1.180 121.598 120.300 0.196 0.000 2.458 17 Y HA 0.586 5.136 4.550 -0.000 0.000 0.322 17 Y C 0.488 176.584 175.900 0.327 0.000 1.259 17 Y CA -0.818 57.452 58.100 0.282 0.000 1.302 17 Y CB 1.176 39.816 38.460 0.300 0.000 1.314 17 Y HN 0.297 nan 8.280 nan 0.000 0.509 18 R N 1.385 122.165 120.500 0.467 0.000 2.473 18 R HA 0.368 4.708 4.340 -0.000 0.000 0.303 18 R C -1.669 174.732 176.300 0.168 0.000 1.002 18 R CA -0.869 55.400 56.100 0.281 0.000 0.884 18 R CB 1.310 31.709 30.300 0.165 0.000 1.173 18 R HN 0.480 nan 8.270 nan 0.000 0.464 19 I N 3.597 124.245 120.570 0.129 0.000 2.662 19 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 19 I C 0.045 176.121 176.117 -0.068 0.000 1.161 19 I CA 0.564 61.884 61.300 0.033 0.000 1.415 19 I CB 0.560 38.563 38.000 0.004 0.000 1.385 19 I HN 0.223 nan 8.210 nan 0.000 0.552 20 V N 6.826 126.674 119.914 -0.109 0.000 2.971 20 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 20 V C -0.274 175.697 176.094 -0.206 0.000 1.130 20 V CA -0.923 61.239 62.300 -0.231 0.000 0.964 20 V CB 2.314 33.899 31.823 -0.396 0.000 1.029 20 V HN 0.295 nan 8.190 nan 0.000 0.427 21 V N 2.567 122.305 119.914 -0.293 0.000 2.607 21 V HA 0.781 4.901 4.120 -0.000 0.000 0.289 21 V C 0.287 176.220 176.094 -0.269 0.000 1.053 21 V CA 0.400 62.443 62.300 -0.429 0.000 0.996 21 V CB 1.547 32.758 31.823 -1.020 0.000 0.995 21 V HN 1.093 nan 8.190 nan 0.000 0.476 22 T N 2.138 116.563 114.554 -0.215 0.000 2.722 22 T HA 0.155 4.505 4.350 -0.000 0.000 0.314 22 T C -1.824 172.834 174.700 -0.070 0.000 1.675 22 T CA -0.686 61.361 62.100 -0.087 0.000 1.003 22 T CB 1.665 70.538 68.868 0.008 0.000 1.602 22 T HN 0.823 nan 8.240 nan 0.000 0.496 23 D N 1.619 122.004 120.400 -0.026 0.000 2.348 23 D HA 0.389 5.029 4.640 -0.000 0.000 0.253 23 D C 1.495 177.794 176.300 -0.002 0.000 1.161 23 D CA 0.356 54.351 54.000 -0.010 0.000 0.876 23 D CB 1.673 42.478 40.800 0.007 0.000 1.160 23 D HN 0.745 nan 8.370 nan 0.000 0.459 24 A N 5.253 128.071 122.820 -0.002 0.000 2.009 24 A HA -0.258 4.062 4.320 -0.000 0.000 0.222 24 A C 1.976 179.564 177.584 0.007 0.000 1.175 24 A CA 1.461 53.499 52.037 0.002 0.000 0.651 24 A CB -0.272 18.730 19.000 0.003 0.000 0.815 24 A HN 0.738 nan 8.150 nan 0.000 0.459 25 R N -1.276 119.229 120.500 0.008 0.000 2.313 25 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 25 R C 1.182 177.489 176.300 0.011 0.000 0.958 25 R CA 0.038 56.144 56.100 0.009 0.000 1.047 25 R CB -0.038 30.268 30.300 0.010 0.000 0.955 25 R HN 0.469 nan 8.270 nan 0.000 0.481 26 R N 1.753 122.262 120.500 0.014 0.000 2.560 26 R HA 0.121 4.461 4.340 -0.000 0.000 0.270 26 R C -0.250 176.062 176.300 0.019 0.000 1.074 26 R CA -0.402 55.709 56.100 0.018 0.000 1.140 26 R CB 0.687 31.003 30.300 0.027 0.000 1.073 26 R HN -0.103 nan 8.270 nan 0.000 0.527 27 K N 1.661 122.070 120.400 0.015 0.000 2.508 27 K HA -0.155 4.165 4.320 -0.000 0.000 0.273 27 K C 1.345 177.956 176.600 0.018 0.000 0.964 27 K CA 0.591 56.884 56.287 0.010 0.000 0.948 27 K CB 0.385 32.886 32.500 0.001 0.000 0.917 27 K HN 0.629 nan 8.250 nan 0.000 0.512 28 R N 0.695 121.201 120.500 0.010 0.000 2.115 28 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 28 R C 0.242 176.552 176.300 0.018 0.000 1.111 28 R CA 1.586 57.699 56.100 0.022 0.000 0.976 28 R CB 0.019 30.333 30.300 0.024 0.000 0.870 28 R HN 0.473 nan 8.270 nan 0.000 0.445 29 D N 0.690 121.071 120.400 -0.032 0.000 2.342 29 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 29 D C 0.619 176.916 176.300 -0.004 0.000 1.101 29 D CA 0.476 54.417 54.000 -0.099 0.000 0.837 29 D CB 0.638 41.298 40.800 -0.233 0.000 0.938 29 D HN 0.439 nan 8.370 nan 0.000 0.508 30 G N 0.341 109.167 108.800 0.042 0.000 2.489 30 G HA2 0.052 4.012 3.960 -0.000 0.000 0.271 30 G HA3 0.052 4.012 3.960 -0.000 0.000 0.271 30 G C 0.007 174.953 174.900 0.078 0.000 1.427 30 G CA -0.696 44.433 45.100 0.048 0.000 1.057 30 G HN 0.066 nan 8.290 nan 0.000 0.532 31 K N 0.606 121.016 120.400 0.016 0.000 2.315 31 K HA 0.115 4.435 4.320 -0.000 0.000 0.281 31 K C -0.288 176.326 176.600 0.023 0.000 1.086 31 K CA -0.187 56.071 56.287 -0.049 0.000 1.042 31 K CB -0.526 31.945 32.500 -0.048 0.000 0.949 31 K HN 0.452 nan 8.250 nan 0.000 0.450 32 Y N 2.003 122.326 120.300 0.038 0.000 2.334 32 Y HA 0.291 4.841 4.550 -0.000 0.000 0.325 32 Y C 0.978 176.869 175.900 -0.016 0.000 1.308 32 Y CA -1.090 57.014 58.100 0.006 0.000 1.389 32 Y CB 0.455 38.931 38.460 0.028 0.000 1.328 32 Y HN 0.285 nan 8.280 nan 0.000 0.532 33 I N -0.403 120.278 120.570 0.185 0.000 2.703 33 I HA 0.073 4.243 4.170 -0.000 0.000 0.259 33 I C 0.304 176.515 176.117 0.157 0.000 1.151 33 I CA 0.975 62.318 61.300 0.071 0.000 1.470 33 I CB 0.188 38.105 38.000 -0.139 0.000 1.112 33 I HN 0.789 nan 8.210 nan 0.000 0.437 34 E N 0.889 121.210 120.200 0.200 0.000 2.431 34 E HA 0.190 4.540 4.350 -0.000 0.000 0.287 34 E C -1.219 175.416 176.600 0.059 0.000 1.032 34 E CA -0.687 55.843 56.400 0.216 0.000 0.839 34 E CB 1.626 31.448 29.700 0.202 0.000 1.218 34 E HN -0.069 nan 8.360 nan 0.000 0.424 35 K N 4.478 124.922 120.400 0.073 0.000 2.183 35 K HA 0.388 4.708 4.320 -0.000 0.000 0.274 35 K C 0.492 177.084 176.600 -0.013 0.000 1.009 35 K CA -0.322 55.877 56.287 -0.148 0.000 0.888 35 K CB 0.575 33.017 32.500 -0.096 0.000 1.078 35 K HN 0.549 nan 8.250 nan 0.000 0.459 36 I N 0.345 120.892 120.570 -0.039 0.000 3.947 36 I HA 0.490 4.660 4.170 -0.000 0.000 0.327 36 I C 0.238 176.344 176.117 -0.019 0.000 1.519 36 I CA -0.593 60.716 61.300 0.016 0.000 1.122 36 I CB 0.881 38.911 38.000 0.050 0.000 1.146 36 I HN 0.690 nan 8.210 nan 0.000 0.442 37 G N 1.208 109.998 108.800 -0.016 0.000 2.341 37 G HA2 0.360 4.320 3.960 -0.000 0.000 0.293 37 G HA3 0.360 4.320 3.960 -0.000 0.000 0.293 37 G C -1.940 172.999 174.900 0.064 0.000 1.298 37 G CA -0.338 44.720 45.100 -0.069 0.000 0.868 37 G HN 0.364 nan 8.290 nan 0.000 0.540 38 Y N -2.054 118.297 120.300 0.086 0.000 2.655 38 Y HA 0.885 5.435 4.550 -0.000 0.000 0.336 38 Y C -1.217 174.851 175.900 0.279 0.000 1.154 38 Y CA -2.235 55.962 58.100 0.161 0.000 1.055 38 Y CB 1.767 40.297 38.460 0.116 0.000 1.295 38 Y HN 1.505 nan 8.280 nan 0.000 0.465 39 Y N 1.074 121.638 120.300 0.440 0.000 2.436 39 Y HA 0.480 5.030 4.550 -0.000 0.000 0.327 39 Y C -2.362 173.795 175.900 0.428 0.000 1.138 39 Y CA -1.465 56.864 58.100 0.382 0.000 1.042 39 Y CB 1.926 40.540 38.460 0.257 0.000 1.302 39 Y HN 0.846 nan 8.280 nan 0.000 0.439 40 D N 8.591 128.944 120.400 -0.078 0.000 2.441 40 D HA 0.375 5.015 4.640 -0.000 0.000 0.231 40 D C -2.049 173.911 176.300 -0.566 0.000 1.073 40 D CA -2.668 51.136 54.000 -0.326 0.000 0.850 40 D CB 2.205 43.018 40.800 0.022 0.000 1.062 40 D HN 0.417 nan 8.370 nan 0.000 0.524 41 P HA -0.112 nan 4.420 nan 0.000 0.222 41 P C 0.657 177.781 177.300 -0.294 0.000 1.147 41 P CA 0.690 63.531 63.100 -0.432 0.000 0.790 41 P CB 0.419 32.034 31.700 -0.142 0.000 0.780 42 R N -0.157 120.164 120.500 -0.299 0.000 2.359 42 R HA 0.123 4.463 4.340 -0.000 0.000 0.231 42 R C 0.147 176.263 176.300 -0.307 0.000 0.913 42 R CA -0.285 55.664 56.100 -0.251 0.000 1.075 42 R CB -0.261 29.939 30.300 -0.166 0.000 1.087 42 R HN -0.012 nan 8.270 nan 0.000 0.515 43 K N 0.692 120.840 120.400 -0.419 0.000 3.540 43 K HA -0.177 4.143 4.320 -0.000 0.000 0.274 43 K C 0.785 177.312 176.600 -0.122 0.000 0.890 43 K CA 1.186 57.185 56.287 -0.480 0.000 0.701 43 K CB -1.989 29.796 32.500 -1.192 0.000 1.523 43 K HN 0.407 nan 8.250 nan 0.000 0.450 44 T N -3.469 111.086 114.554 0.001 0.000 3.072 44 T HA -0.053 4.296 4.350 -0.000 0.000 0.266 44 T C 0.888 175.649 174.700 0.101 0.000 1.127 44 T CA 0.833 62.960 62.100 0.045 0.000 1.107 44 T CB -0.166 68.749 68.868 0.077 0.000 0.910 44 T HN 0.594 nan 8.240 nan 0.000 0.513 45 T N -1.693 112.969 114.554 0.181 0.000 2.900 45 T HA 0.500 4.850 4.350 -0.000 0.000 0.303 45 T C -2.553 172.334 174.700 0.312 0.000 1.142 45 T CA -1.778 60.441 62.100 0.198 0.000 1.007 45 T CB 2.308 71.279 68.868 0.171 0.000 1.156 45 T HN -0.229 nan 8.240 nan 0.000 0.490 46 P HA -0.018 nan 4.420 nan 0.000 0.227 46 P C 0.093 177.500 177.300 0.179 0.000 1.145 46 P CA 0.997 64.239 63.100 0.235 0.000 0.769 46 P CB 0.056 31.837 31.700 0.135 0.000 0.769 47 D N 0.094 120.611 120.400 0.195 0.000 2.863 47 D HA 0.044 4.684 4.640 -0.000 0.000 0.323 47 D C 0.760 177.203 176.300 0.239 0.000 1.286 47 D CA -0.824 53.250 54.000 0.124 0.000 0.921 47 D CB -0.476 40.416 40.800 0.152 0.000 1.024 47 D HN 0.202 nan 8.370 nan 0.000 0.505 48 W N 2.187 123.592 121.300 0.174 0.000 3.388 48 W HA 0.383 5.043 4.660 -0.000 0.000 0.324 48 W C -0.802 175.870 176.519 0.256 0.000 1.250 48 W CA -0.583 56.882 57.345 0.200 0.000 1.809 48 W CB -0.194 29.336 29.460 0.117 0.000 1.083 48 W HN 0.102 nan 8.180 nan 0.000 0.685 49 L N 1.633 122.784 121.223 -0.119 0.000 2.710 49 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 49 L C -1.227 175.430 176.870 -0.354 0.000 0.940 49 L CA -0.674 54.066 54.840 -0.167 0.000 0.944 49 L CB 1.607 43.457 42.059 -0.347 0.000 1.348 49 L HN -0.041 nan 8.230 nan 0.000 0.425 50 K N 3.453 123.524 120.400 -0.549 0.000 2.426 50 K HA 0.845 5.165 4.320 -0.000 0.000 0.251 50 K C -1.320 175.021 176.600 -0.432 0.000 0.941 50 K CA -0.707 55.240 56.287 -0.568 0.000 0.808 50 K CB 2.394 34.365 32.500 -0.881 0.000 1.265 50 K HN 0.448 nan 8.250 nan 0.000 0.432 51 V N 0.585 120.338 119.914 -0.268 0.000 4.822 51 V HA 0.331 4.451 4.120 -0.000 0.000 0.163 51 V C -0.649 175.372 176.094 -0.122 0.000 0.972 51 V CA 0.164 62.356 62.300 -0.181 0.000 1.430 51 V CB 0.589 32.322 31.823 -0.150 0.000 2.168 51 V HN 1.037 nan 8.190 nan 0.000 0.434 52 D N -0.441 119.903 120.400 -0.094 0.000 3.497 52 D HA -0.104 4.536 4.640 -0.000 0.000 0.109 52 D C 0.629 176.901 176.300 -0.045 0.000 0.756 52 D CA 0.719 54.688 54.000 -0.052 0.000 1.863 52 D CB -0.756 40.036 40.800 -0.014 0.000 0.565 52 D HN 0.385 nan 8.370 nan 0.000 0.827 53 V N 0.381 120.251 119.914 -0.074 0.000 2.363 53 V HA -0.296 3.824 4.120 -0.000 0.000 0.254 53 V C 2.033 178.095 176.094 -0.053 0.000 1.074 53 V CA 2.690 64.935 62.300 -0.090 0.000 1.069 53 V CB -0.329 31.432 31.823 -0.102 0.000 0.659 53 V HN 0.365 nan 8.190 nan 0.000 0.455 54 E N 1.125 121.308 120.200 -0.030 0.000 2.038 54 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 54 E C 2.352 178.969 176.600 0.029 0.000 1.000 54 E CA 2.058 58.452 56.400 -0.010 0.000 0.803 54 E CB -0.468 29.223 29.700 -0.015 0.000 0.750 54 E HN 0.635 nan 8.360 nan 0.000 0.448 55 R N -0.008 120.527 120.500 0.058 0.000 2.075 55 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 55 R C 2.343 178.781 176.300 0.229 0.000 1.126 55 R CA 1.076 57.268 56.100 0.154 0.000 0.963 55 R CB -0.873 29.538 30.300 0.184 0.000 0.858 55 R HN 0.283 nan 8.270 nan 0.000 0.435 56 A N 1.644 124.539 122.820 0.126 0.000 1.917 56 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 56 A C 2.228 179.844 177.584 0.054 0.000 1.182 56 A CA 1.521 53.609 52.037 0.085 0.000 0.633 56 A CB -0.458 18.506 19.000 -0.060 0.000 0.819 56 A HN 0.257 nan 8.150 nan 0.000 0.448 57 R N -2.387 118.114 120.500 0.002 0.000 2.148 57 R HA -0.103 4.237 4.340 -0.000 0.000 0.227 57 R C 2.099 178.408 176.300 0.014 0.000 1.103 57 R CA 1.433 57.522 56.100 -0.019 0.000 0.983 57 R CB -0.433 29.847 30.300 -0.034 0.000 0.874 57 R HN 0.800 nan 8.270 nan 0.000 0.451 58 Y N -0.196 120.053 120.300 -0.086 0.000 2.109 58 Y HA -0.261 4.289 4.550 -0.000 0.000 0.285 58 Y C 1.759 177.525 175.900 -0.223 0.000 1.131 58 Y CA 1.414 59.392 58.100 -0.204 0.000 1.121 58 Y CB -0.313 37.937 38.460 -0.349 0.000 0.987 58 Y HN -0.011 nan 8.280 nan 0.000 0.495 59 W N 0.768 121.920 121.300 -0.246 0.000 2.338 59 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 59 W C 2.343 178.722 176.519 -0.233 0.000 1.212 59 W CA 1.407 58.559 57.345 -0.321 0.000 1.264 59 W CB -0.535 28.882 29.460 -0.071 0.000 1.142 59 W HN 0.134 nan 8.180 nan 0.000 0.512 60 L N 0.244 121.508 121.223 0.068 0.000 2.012 60 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 60 L C 2.652 179.508 176.870 -0.023 0.000 1.073 60 L CA 1.897 56.767 54.840 0.050 0.000 0.748 60 L CB -1.304 40.789 42.059 0.058 0.000 0.891 60 L HN 0.051 nan 8.230 nan 0.000 0.431 61 S N -0.890 114.751 115.700 -0.098 0.000 2.584 61 S HA -0.062 4.408 4.470 -0.000 0.000 0.240 61 S C 0.873 175.370 174.600 -0.172 0.000 0.975 61 S CA 0.573 58.703 58.200 -0.116 0.000 0.949 61 S CB -0.341 62.791 63.200 -0.114 0.000 0.761 61 S HN 0.232 nan 8.310 nan 0.000 0.536 62 V N 0.161 119.939 119.914 -0.227 0.000 2.711 62 V HA 0.688 4.808 4.120 -0.000 0.000 0.335 62 V C 1.097 177.165 176.094 -0.044 0.000 1.235 62 V CA -0.357 61.827 62.300 -0.194 0.000 1.250 62 V CB -0.752 30.826 31.823 -0.409 0.000 1.469 62 V HN 0.640 nan 8.190 nan 0.000 0.646 63 G N 1.078 109.876 108.800 -0.004 0.000 3.299 63 G HA2 0.150 4.110 3.960 -0.000 0.000 0.251 63 G HA3 0.150 4.110 3.960 -0.000 0.000 0.251 63 G C 0.591 175.529 174.900 0.064 0.000 1.741 63 G CA -0.110 45.012 45.100 0.037 0.000 1.151 63 G HN 2.063 nan 8.290 nan 0.000 0.561 64 A N -0.413 122.466 122.820 0.098 0.000 1.513 64 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 64 A C 0.352 177.975 177.584 0.065 0.000 1.177 64 A CA 2.488 54.579 52.037 0.091 0.000 0.766 64 A CB -0.813 18.287 19.000 0.168 0.000 1.132 64 A HN 1.660 nan 8.150 nan 0.000 0.213 65 Q N 2.677 122.501 119.800 0.041 0.000 2.267 65 Q HA 0.586 4.926 4.340 -0.000 0.000 0.255 65 Q C -2.024 173.995 176.000 0.032 0.000 0.923 65 Q CA -1.367 54.459 55.803 0.038 0.000 0.925 65 Q CB 1.303 30.054 28.738 0.022 0.000 1.195 65 Q HN 0.647 nan 8.270 nan 0.000 0.417 66 P HA 0.195 nan 4.420 nan 0.000 0.290 66 P C -0.696 176.614 177.300 0.016 0.000 1.275 66 P CA -0.538 62.586 63.100 0.040 0.000 0.841 66 P CB 1.337 33.092 31.700 0.091 0.000 1.042 67 T N 1.578 116.132 114.554 -0.000 0.000 2.791 67 T HA -0.018 4.332 4.350 -0.000 0.000 0.323 67 T C 1.285 175.974 174.700 -0.019 0.000 1.082 67 T CA 0.332 62.423 62.100 -0.014 0.000 1.084 67 T CB -0.058 68.795 68.868 -0.026 0.000 0.992 67 T HN 0.405 nan 8.240 nan 0.000 0.547 68 D N 1.231 121.614 120.400 -0.028 0.000 2.097 68 D HA -0.082 4.558 4.640 -0.000 0.000 0.195 68 D C 2.276 178.548 176.300 -0.046 0.000 0.989 68 D CA 1.471 55.449 54.000 -0.036 0.000 0.827 68 D CB -0.464 40.314 40.800 -0.037 0.000 0.966 68 D HN 0.525 nan 8.370 nan 0.000 0.456 69 T N 0.798 115.314 114.554 -0.063 0.000 2.684 69 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 69 T C 1.995 176.626 174.700 -0.115 0.000 1.036 69 T CA 1.667 63.706 62.100 -0.102 0.000 1.148 69 T CB -0.335 68.451 68.868 -0.137 0.000 0.863 69 T HN 0.200 nan 8.240 nan 0.000 0.436 70 A N 1.760 124.530 122.820 -0.084 0.000 1.902 70 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 70 A C 2.273 179.855 177.584 -0.004 0.000 1.181 70 A CA 2.040 54.039 52.037 -0.064 0.000 0.623 70 A CB -0.642 18.338 19.000 -0.032 0.000 0.818 70 A HN 0.502 nan 8.150 nan 0.000 0.443 71 R N -0.340 120.181 120.500 0.035 0.000 2.083 71 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 71 R C 2.394 178.771 176.300 0.128 0.000 1.137 71 R CA 1.809 57.986 56.100 0.128 0.000 0.951 71 R CB -0.402 29.919 30.300 0.036 0.000 0.851 71 R HN 0.535 nan 8.270 nan 0.000 0.434 72 R N 0.606 121.117 120.500 0.017 0.000 2.103 72 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 72 R C 2.383 178.684 176.300 0.001 0.000 1.132 72 R CA 2.280 58.379 56.100 -0.002 0.000 0.925 72 R CB -0.561 29.709 30.300 -0.049 0.000 0.842 72 R HN 0.332 nan 8.270 nan 0.000 0.430 73 L N 0.860 122.036 121.223 -0.079 0.000 1.990 73 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 73 L C 2.689 179.523 176.870 -0.060 0.000 1.072 73 L CA 1.517 56.280 54.840 -0.127 0.000 0.755 73 L CB -0.671 41.235 42.059 -0.254 0.000 0.889 73 L HN 0.349 nan 8.230 nan 0.000 0.432 74 L N -0.592 120.622 121.223 -0.015 0.000 2.013 74 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 74 L C 2.898 179.764 176.870 -0.006 0.000 1.073 74 L CA 1.495 56.307 54.840 -0.046 0.000 0.753 74 L CB -0.584 41.443 42.059 -0.053 0.000 0.890 74 L HN 0.314 nan 8.230 nan 0.000 0.432 75 R N 0.038 120.687 120.500 0.248 0.000 2.080 75 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 75 R C 2.361 178.723 176.300 0.104 0.000 1.137 75 R CA 1.950 58.244 56.100 0.324 0.000 0.943 75 R CB -0.325 30.150 30.300 0.291 0.000 0.846 75 R HN 0.364 nan 8.270 nan 0.000 0.431 76 Q N -0.577 119.251 119.800 0.046 0.000 2.248 76 Q HA -0.152 4.188 4.340 -0.000 0.000 0.208 76 Q C 0.923 176.896 176.000 -0.045 0.000 0.984 76 Q CA 1.627 57.430 55.803 0.000 0.000 0.875 76 Q CB -0.017 28.713 28.738 -0.013 0.000 0.910 76 Q HN 0.485 nan 8.270 nan 0.000 0.433 77 A N -0.804 121.974 122.820 -0.070 0.000 2.462 77 A HA 0.383 4.703 4.320 -0.000 0.000 0.261 77 A C 1.058 178.585 177.584 -0.094 0.000 1.323 77 A CA 0.546 52.520 52.037 -0.106 0.000 0.913 77 A CB -0.238 18.678 19.000 -0.139 0.000 1.028 77 A HN 0.467 nan 8.150 nan 0.000 0.511 78 G N -1.295 107.469 108.800 -0.059 0.000 2.160 78 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 78 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 78 G C 0.896 175.731 174.900 -0.108 0.000 1.008 78 G CA 0.481 45.550 45.100 -0.052 0.000 0.724 78 G HN 0.644 nan 8.290 nan 0.000 0.514 79 V N -0.976 118.807 119.914 -0.218 0.000 2.358 79 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 79 V C 2.276 178.073 176.094 -0.496 0.000 1.047 79 V CA 2.555 64.575 62.300 -0.466 0.000 1.035 79 V CB -0.550 30.751 31.823 -0.870 0.000 0.658 79 V HN 0.462 nan 8.190 nan 0.000 0.452 80 F N -0.743 119.198 119.950 -0.016 0.000 2.717 80 F HA 0.291 4.818 4.527 -0.000 0.000 0.295 80 F C 1.371 177.164 175.800 -0.012 0.000 1.117 80 F CA -0.460 57.532 58.000 -0.013 0.000 1.361 80 F CB -0.179 38.812 39.000 -0.014 0.000 1.112 80 F HN -0.082 nan 8.300 nan 0.000 0.594 81 R N 2.458 123.041 120.500 0.139 0.000 2.678 81 R HA -0.081 4.259 4.340 -0.000 0.000 0.264 81 R C 0.817 177.149 176.300 0.053 0.000 0.995 81 R CA 1.001 57.148 56.100 0.079 0.000 1.098 81 R CB 0.454 30.779 30.300 0.041 0.000 0.949 81 R HN 0.527 nan 8.270 nan 0.000 0.422 82 Q N 1.004 120.830 119.800 0.043 0.000 2.360 82 Q HA 0.129 4.469 4.340 -0.000 0.000 0.261 82 Q C -0.335 175.675 176.000 0.018 0.000 0.802 82 Q CA -0.736 55.084 55.803 0.029 0.000 0.983 82 Q CB 0.068 28.827 28.738 0.035 0.000 1.211 82 Q HN 0.557 nan 8.270 nan 0.000 0.523 83 E N 0.000 120.211 120.200 0.018 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.706 29.700 0.011 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440