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 1yl4_1_U DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.303 177.300 0.005 0.000 0.000 16 P CA 0.000 63.103 63.100 0.004 0.000 0.000 16 P CB 0.000 31.703 31.700 0.005 0.000 0.000 17 S N 0.323 116.026 115.700 0.005 0.000 2.204 17 S HA 0.467 4.937 4.470 -0.000 0.000 0.178 17 S C -0.719 173.883 174.600 0.004 0.000 1.493 17 S CA -0.441 57.762 58.200 0.006 0.000 1.266 17 S CB -0.465 62.741 63.200 0.010 0.000 1.232 17 S HN 0.209 nan 8.310 nan 0.000 0.406 18 R N 2.133 122.634 120.500 0.001 0.000 2.629 18 R HA 0.389 4.729 4.340 -0.000 0.000 0.275 18 R C -0.058 176.239 176.300 -0.004 0.000 1.719 18 R CA -0.213 55.887 56.100 -0.001 0.000 1.472 18 R CB 0.791 31.091 30.300 0.001 0.000 1.237 18 R HN 0.415 nan 8.270 nan 0.000 0.589 19 K N -0.892 119.504 120.400 -0.007 0.000 2.611 19 K HA 0.276 4.596 4.320 -0.000 0.000 0.209 19 K C 0.841 177.432 176.600 -0.015 0.000 1.658 19 K CA 0.550 56.831 56.287 -0.010 0.000 1.080 19 K CB 1.308 33.803 32.500 -0.009 0.000 1.430 19 K HN 0.249 nan 8.250 nan 0.000 0.596 20 A N 1.357 124.167 122.820 -0.016 0.000 1.949 20 A HA 0.393 4.713 4.320 -0.000 0.000 0.200 20 A C -0.497 177.072 177.584 -0.026 0.000 2.254 20 A CA 0.522 52.543 52.037 -0.026 0.000 1.206 20 A CB 0.213 19.195 19.000 -0.030 0.000 1.110 20 A HN 0.038 nan 8.150 nan 0.000 0.628 21 K N -1.315 119.073 120.400 -0.020 0.000 6.984 21 K HA -0.105 4.215 4.320 -0.000 0.000 0.664 21 K C -0.150 176.432 176.600 -0.030 0.000 2.558 21 K CA 0.947 57.226 56.287 -0.013 0.000 1.934 21 K CB -1.173 31.322 32.500 -0.008 0.000 2.338 21 K HN 0.673 nan 8.250 nan 0.000 0.216 22 V N 4.152 124.053 119.914 -0.022 0.000 3.523 22 V HA 0.078 4.198 4.120 -0.000 0.000 0.255 22 V C 2.258 178.326 176.094 -0.043 0.000 1.226 22 V CA 0.938 63.200 62.300 -0.063 0.000 1.092 22 V CB -0.030 31.734 31.823 -0.099 0.000 0.817 22 V HN 0.759 nan 8.190 nan 0.000 0.458 23 K N 1.736 122.140 120.400 0.008 0.000 2.034 23 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 23 K C 1.620 178.215 176.600 -0.008 0.000 1.051 23 K CA 1.984 58.284 56.287 0.020 0.000 0.931 23 K CB -0.316 32.205 32.500 0.035 0.000 0.715 23 K HN 0.490 nan 8.250 nan 0.000 0.446 24 A N 0.679 123.490 122.820 -0.016 0.000 2.426 24 A HA 0.045 4.365 4.320 -0.000 0.000 0.247 24 A C 0.531 178.089 177.584 -0.043 0.000 1.389 24 A CA 0.431 52.455 52.037 -0.021 0.000 1.129 24 A CB -0.300 18.692 19.000 -0.014 0.000 0.928 24 A HN 0.373 nan 8.150 nan 0.000 0.557 25 T N -1.546 112.966 114.554 -0.071 0.000 3.016 25 T HA 0.324 4.674 4.350 -0.000 0.000 0.271 25 T C -0.287 174.344 174.700 -0.114 0.000 0.968 25 T CA -0.068 61.973 62.100 -0.100 0.000 0.891 25 T CB 0.139 68.919 68.868 -0.147 0.000 1.149 25 T HN 0.215 nan 8.240 nan 0.000 0.524 26 L N 2.124 123.285 121.223 -0.103 0.000 2.439 26 L HA 0.779 5.119 4.340 -0.000 0.000 0.270 26 L C 0.388 177.251 176.870 -0.012 0.000 0.972 26 L CA -0.631 54.145 54.840 -0.107 0.000 0.836 26 L CB 1.108 43.001 42.059 -0.276 0.000 1.255 26 L HN 0.146 nan 8.230 nan 0.000 0.404 27 G N 2.520 111.333 108.800 0.021 0.000 2.514 27 G HA2 0.072 4.032 3.960 -0.000 0.000 0.245 27 G HA3 0.072 4.032 3.960 -0.000 0.000 0.245 27 G C -0.251 174.718 174.900 0.115 0.000 1.488 27 G CA -0.401 44.732 45.100 0.055 0.000 1.063 27 G HN 0.743 nan 8.290 nan 0.000 0.557 28 E N 0.026 120.282 120.200 0.094 0.000 3.254 28 E HA -0.175 4.175 4.350 -0.000 0.000 0.221 28 E C -1.391 175.315 176.600 0.177 0.000 1.079 28 E CA 0.070 56.530 56.400 0.100 0.000 0.921 28 E CB -0.522 29.213 29.700 0.059 0.000 0.947 28 E HN 0.123 nan 8.360 nan 0.000 0.554 29 F N 4.761 124.721 119.950 0.017 0.000 2.361 29 F HA 0.229 4.756 4.527 -0.000 0.000 0.364 29 F C -0.438 175.369 175.800 0.012 0.000 1.117 29 F CA -1.749 56.265 58.000 0.023 0.000 1.071 29 F CB 1.040 40.069 39.000 0.049 0.000 1.188 29 F HN 0.268 nan 8.300 nan 0.000 0.464 30 D N 6.116 126.210 120.400 -0.510 0.000 2.344 30 D HA 0.084 4.724 4.640 -0.000 0.000 0.253 30 D C 0.551 176.264 176.300 -0.978 0.000 1.255 30 D CA 0.216 53.885 54.000 -0.552 0.000 0.894 30 D CB 0.477 41.096 40.800 -0.301 0.000 1.067 30 D HN 0.713 nan 8.370 nan 0.000 0.492 31 L N 4.291 125.079 121.223 -0.725 0.000 2.801 31 L HA 0.110 4.450 4.340 -0.000 0.000 0.250 31 L C 1.484 178.161 176.870 -0.322 0.000 1.222 31 L CA 0.182 54.680 54.840 -0.570 0.000 1.054 31 L CB -0.212 41.690 42.059 -0.261 0.000 1.330 31 L HN 0.339 nan 8.230 nan 0.000 0.426 32 R N -1.043 119.262 120.500 -0.324 0.000 2.535 32 R HA 0.139 4.479 4.340 -0.000 0.000 0.323 32 R C -0.371 175.813 176.300 -0.192 0.000 0.979 32 R CA -0.032 55.958 56.100 -0.183 0.000 1.120 32 R CB 0.609 30.828 30.300 -0.134 0.000 1.306 32 R HN 0.129 nan 8.270 nan 0.000 0.540 33 D N 0.517 120.744 120.400 -0.289 0.000 2.432 33 D HA 0.061 4.701 4.640 -0.000 0.000 0.265 33 D C 1.108 177.050 176.300 -0.596 0.000 1.160 33 D CA -0.538 53.147 54.000 -0.525 0.000 0.911 33 D CB 0.312 40.862 40.800 -0.417 0.000 1.052 33 D HN 0.088 nan 8.370 nan 0.000 0.508 34 Y N 1.484 121.779 120.300 -0.008 0.000 2.221 34 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 34 Y C 1.476 177.396 175.900 0.034 0.000 1.225 34 Y CA 1.048 59.155 58.100 0.013 0.000 1.191 34 Y CB -0.697 37.767 38.460 0.007 0.000 0.964 34 Y HN 0.217 nan 8.280 nan 0.000 0.530 35 R N 1.459 121.732 120.500 -0.379 0.000 2.391 35 R HA -0.002 4.338 4.340 -0.000 0.000 0.225 35 R C 0.331 176.608 176.300 -0.038 0.000 1.079 35 R CA 0.163 56.236 56.100 -0.046 0.000 1.147 35 R CB -0.804 29.468 30.300 -0.048 0.000 1.103 35 R HN 0.532 nan 8.270 nan 0.000 0.499 36 N N 0.946 119.637 118.700 -0.015 0.000 2.906 36 N HA -0.032 4.708 4.740 -0.000 0.000 0.282 36 N C 1.007 176.581 175.510 0.107 0.000 1.293 36 N CA -0.504 52.591 53.050 0.075 0.000 1.059 36 N CB 0.264 38.867 38.487 0.192 0.000 1.388 36 N HN -0.033 nan 8.380 nan 0.000 0.533 37 V N 1.644 121.602 119.914 0.072 0.000 2.289 37 V HA -0.420 3.700 4.120 -0.000 0.000 0.243 37 V C 2.504 178.636 176.094 0.063 0.000 1.004 37 V CA 2.321 64.660 62.300 0.065 0.000 1.049 37 V CB -0.896 30.951 31.823 0.040 0.000 0.692 37 V HN 0.661 nan 8.190 nan 0.000 0.500 38 E N 0.376 120.597 120.200 0.034 0.000 2.413 38 E HA -0.228 4.122 4.350 -0.000 0.000 0.206 38 E C 1.776 178.369 176.600 -0.012 0.000 1.047 38 E CA 2.071 58.474 56.400 0.006 0.000 0.859 38 E CB -0.968 28.730 29.700 -0.004 0.000 0.771 38 E HN 0.510 nan 8.360 nan 0.000 0.527 39 V N 0.636 120.575 119.914 0.042 0.000 2.672 39 V HA -0.037 4.083 4.120 -0.000 0.000 0.242 39 V C 2.457 178.658 176.094 0.178 0.000 1.059 39 V CA 0.931 63.239 62.300 0.013 0.000 1.081 39 V CB -0.225 31.652 31.823 0.091 0.000 0.752 39 V HN 0.183 nan 8.190 nan 0.000 0.472 40 L N -0.252 121.165 121.223 0.323 0.000 2.056 40 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 40 L C 2.366 179.453 176.870 0.362 0.000 1.078 40 L CA 1.508 56.652 54.840 0.506 0.000 0.749 40 L CB -0.831 41.392 42.059 0.273 0.000 0.901 40 L HN 0.215 nan 8.230 nan 0.000 0.433 41 K N 0.900 121.384 120.400 0.140 0.000 2.442 41 K HA -0.119 4.201 4.320 -0.000 0.000 0.200 41 K C 0.872 177.455 176.600 -0.029 0.000 1.045 41 K CA 0.949 57.264 56.287 0.048 0.000 0.937 41 K CB 0.037 32.543 32.500 0.010 0.000 0.757 41 K HN 0.302 nan 8.250 nan 0.000 0.474 42 R N -0.318 120.105 120.500 -0.129 0.000 3.534 42 R HA 0.124 4.464 4.340 -0.000 0.000 0.312 42 R C -0.611 175.093 176.300 -0.994 0.000 1.419 42 R CA -0.059 55.745 56.100 -0.493 0.000 1.262 42 R CB 0.214 30.133 30.300 -0.635 0.000 1.437 42 R HN 0.110 nan 8.270 nan 0.000 0.627 43 F N -1.472 118.462 119.950 -0.027 0.000 3.266 43 F HA -0.004 4.523 4.527 -0.000 0.000 0.360 43 F C 1.062 176.861 175.800 -0.002 0.000 1.242 43 F CA -0.427 57.564 58.000 -0.014 0.000 0.887 43 F CB -0.025 38.974 39.000 -0.001 0.000 1.656 43 F HN -0.009 nan 8.300 nan 0.000 0.491 44 L N -0.327 120.966 121.223 0.116 0.000 2.341 44 L HA 0.214 4.554 4.340 -0.000 0.000 0.214 44 L C 1.738 178.635 176.870 0.045 0.000 1.115 44 L CA 1.050 55.937 54.840 0.078 0.000 0.820 44 L CB -0.262 41.825 42.059 0.045 0.000 0.944 44 L HN 0.248 nan 8.230 nan 0.000 0.452 45 S N 0.263 115.976 115.700 0.022 0.000 4.112 45 S HA -0.413 4.057 4.470 -0.000 0.000 0.602 45 S C 0.866 175.472 174.600 0.009 0.000 1.939 45 S CA 1.598 59.806 58.200 0.013 0.000 4.230 45 S CB -1.277 61.940 63.200 0.027 0.000 0.245 45 S HN 0.663 nan 8.310 nan 0.000 0.530 46 E N -0.379 119.831 120.200 0.015 0.000 3.249 46 E HA 0.340 4.690 4.350 -0.000 0.000 0.184 46 E C 2.055 178.666 176.600 0.018 0.000 1.163 46 E CA 0.740 57.147 56.400 0.012 0.000 1.353 46 E CB -0.656 29.049 29.700 0.008 0.000 1.466 46 E HN 0.660 nan 8.360 nan 0.000 0.502 47 T N 0.599 115.168 114.554 0.025 0.000 3.228 47 T HA 0.199 4.549 4.350 -0.000 0.000 0.261 47 T C 0.660 175.387 174.700 0.045 0.000 1.171 47 T CA 0.785 62.905 62.100 0.033 0.000 1.056 47 T CB -0.644 68.245 68.868 0.035 0.000 0.938 47 T HN 0.469 nan 8.240 nan 0.000 0.539 48 G N 1.999 110.823 108.800 0.040 0.000 2.422 48 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.290 48 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.290 48 G C 0.126 175.068 174.900 0.070 0.000 1.059 48 G CA 0.045 45.174 45.100 0.050 0.000 1.242 48 G HN 0.407 nan 8.290 nan 0.000 0.520 49 K N -0.131 120.308 120.400 0.066 0.000 3.336 49 K HA 0.800 5.120 4.320 -0.000 0.000 0.260 49 K C 1.158 177.806 176.600 0.080 0.000 1.053 49 K CA -0.177 56.152 56.287 0.069 0.000 1.662 49 K CB 0.502 33.035 32.500 0.055 0.000 2.392 49 K HN 0.315 nan 8.250 nan 0.000 0.748 50 I N 1.802 122.416 120.570 0.074 0.000 2.714 50 I HA 0.117 4.287 4.170 -0.000 0.000 0.274 50 I C -1.335 174.830 176.117 0.081 0.000 1.261 50 I CA -0.551 60.797 61.300 0.079 0.000 1.008 50 I CB 0.923 38.953 38.000 0.051 0.000 1.289 50 I HN 0.208 nan 8.210 nan 0.000 0.529 51 L N 7.796 129.085 121.223 0.109 0.000 2.894 51 L HA -0.051 4.289 4.340 -0.000 0.000 0.286 51 L C -1.526 175.398 176.870 0.090 0.000 1.077 51 L CA -0.137 54.762 54.840 0.099 0.000 1.070 51 L CB -1.132 40.996 42.059 0.115 0.000 1.470 51 L HN 0.290 nan 8.230 nan 0.000 0.452 52 P HA -0.134 nan 4.420 nan 0.000 0.271 52 P C 0.806 178.135 177.300 0.048 0.000 1.212 52 P CA 0.039 63.166 63.100 0.045 0.000 0.788 52 P CB 0.550 32.270 31.700 0.034 0.000 0.865 53 R N 1.185 121.707 120.500 0.037 0.000 2.140 53 R HA -0.223 4.117 4.340 -0.000 0.000 0.250 53 R C 2.176 178.499 176.300 0.037 0.000 1.150 53 R CA 2.142 58.264 56.100 0.038 0.000 0.966 53 R CB -0.682 29.635 30.300 0.028 0.000 0.869 53 R HN 0.501 nan 8.270 nan 0.000 0.445 54 R N 0.604 121.123 120.500 0.031 0.000 2.495 54 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 54 R C 1.103 177.420 176.300 0.028 0.000 1.179 54 R CA 1.341 57.456 56.100 0.026 0.000 1.105 54 R CB 0.082 30.396 30.300 0.022 0.000 0.809 54 R HN 0.081 nan 8.270 nan 0.000 0.495 55 R N -2.999 117.525 120.500 0.039 0.000 3.709 55 R HA 0.030 4.370 4.340 -0.000 0.000 0.111 55 R C 1.787 178.122 176.300 0.058 0.000 0.726 55 R CA 1.234 57.359 56.100 0.041 0.000 1.576 55 R CB -0.648 29.680 30.300 0.046 0.000 1.644 55 R HN 0.385 nan 8.270 nan 0.000 0.456 56 T N -0.524 114.085 114.554 0.092 0.000 2.897 56 T HA -0.042 4.308 4.350 -0.000 0.000 0.271 56 T C 1.381 176.140 174.700 0.097 0.000 1.084 56 T CA 1.290 63.472 62.100 0.137 0.000 1.123 56 T CB -0.447 68.512 68.868 0.152 0.000 0.865 56 T HN 0.548 nan 8.240 nan 0.000 0.496 57 G N 1.337 110.174 108.800 0.063 0.000 2.305 57 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.287 57 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.287 57 G C -0.138 174.796 174.900 0.057 0.000 1.036 57 G CA 0.442 45.571 45.100 0.049 0.000 0.887 57 G HN 0.665 nan 8.290 nan 0.000 0.505 58 L N 0.026 121.284 121.223 0.059 0.000 2.330 58 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 58 L C 1.158 178.050 176.870 0.036 0.000 1.013 58 L CA -0.438 54.435 54.840 0.055 0.000 0.816 58 L CB 1.822 43.915 42.059 0.057 0.000 1.287 58 L HN 0.384 nan 8.230 nan 0.000 0.435 59 S N 0.239 115.958 115.700 0.031 0.000 2.623 59 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 59 S C 0.986 175.596 174.600 0.016 0.000 1.148 59 S CA 0.006 58.219 58.200 0.022 0.000 1.028 59 S CB 1.089 64.301 63.200 0.020 0.000 1.145 59 S HN 0.728 nan 8.310 nan 0.000 0.523 60 G N 0.850 109.657 108.800 0.012 0.000 2.464 60 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 60 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 60 G C 1.284 176.187 174.900 0.005 0.000 1.218 60 G CA 0.856 45.960 45.100 0.007 0.000 0.794 60 G HN 0.652 nan 8.290 nan 0.000 0.542 61 K N 0.389 120.793 120.400 0.005 0.000 2.148 61 K HA -0.178 4.142 4.320 -0.000 0.000 0.213 61 K C 2.342 178.942 176.600 0.001 0.000 1.050 61 K CA 1.694 57.982 56.287 0.003 0.000 0.932 61 K CB -0.302 32.201 32.500 0.006 0.000 0.717 61 K HN 0.287 nan 8.250 nan 0.000 0.462 62 E N 0.085 120.289 120.200 0.008 0.000 1.987 62 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 62 E C 1.991 178.585 176.600 -0.010 0.000 0.990 62 E CA 1.333 57.737 56.400 0.007 0.000 0.859 62 E CB -0.543 29.171 29.700 0.024 0.000 0.805 62 E HN 0.144 nan 8.360 nan 0.000 0.499 63 Q N 0.545 120.340 119.800 -0.009 0.000 2.197 63 Q HA -0.203 4.137 4.340 -0.000 0.000 0.211 63 Q C 2.152 178.140 176.000 -0.021 0.000 0.993 63 Q CA 1.737 57.529 55.803 -0.020 0.000 0.883 63 Q CB -0.273 28.462 28.738 -0.007 0.000 0.916 63 Q HN 0.191 nan 8.270 nan 0.000 0.418 64 R N -0.132 120.360 120.500 -0.013 0.000 2.092 64 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 64 R C 2.444 178.733 176.300 -0.018 0.000 1.140 64 R CA 1.811 57.903 56.100 -0.012 0.000 0.910 64 R CB -0.911 29.384 30.300 -0.008 0.000 0.822 64 R HN 0.475 nan 8.270 nan 0.000 0.433 65 I N 0.712 121.270 120.570 -0.020 0.000 2.163 65 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 65 I C 2.383 178.478 176.117 -0.037 0.000 1.085 65 I CA 1.478 62.762 61.300 -0.026 0.000 1.347 65 I CB -1.010 36.972 38.000 -0.031 0.000 1.044 65 I HN 0.079 nan 8.210 nan 0.000 0.408 66 L N 2.210 123.405 121.223 -0.047 0.000 2.013 66 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 66 L C 2.803 179.624 176.870 -0.080 0.000 1.073 66 L CA 2.269 57.063 54.840 -0.077 0.000 0.753 66 L CB -1.917 40.075 42.059 -0.113 0.000 0.890 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 A N 0.236 123.018 122.820 -0.062 0.000 1.841 67 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 67 A C 2.344 179.918 177.584 -0.016 0.000 1.199 67 A CA 2.450 54.462 52.037 -0.041 0.000 0.621 67 A CB -0.928 18.057 19.000 -0.024 0.000 0.835 67 A HN 0.513 nan 8.150 nan 0.000 0.445 68 K N -0.141 120.253 120.400 -0.010 0.000 2.066 68 K HA -0.255 4.065 4.320 -0.000 0.000 0.221 68 K C 2.081 178.691 176.600 0.017 0.000 1.056 68 K CA 3.281 59.569 56.287 0.002 0.000 0.950 68 K CB -1.406 31.094 32.500 -0.001 0.000 0.726 68 K HN 0.672 nan 8.250 nan 0.000 0.456 69 T N -0.758 113.806 114.554 0.017 0.000 2.643 69 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 69 T C 2.106 176.839 174.700 0.054 0.000 1.045 69 T CA 1.822 63.954 62.100 0.053 0.000 1.155 69 T CB -0.769 68.127 68.868 0.046 0.000 0.863 69 T HN 0.299 nan 8.240 nan 0.000 0.420 70 I N 1.945 122.527 120.570 0.020 0.000 2.178 70 I HA -0.401 3.769 4.170 -0.000 0.000 0.243 70 I C 2.792 178.944 176.117 0.058 0.000 1.019 70 I CA 2.254 63.570 61.300 0.027 0.000 1.294 70 I CB -0.509 37.491 38.000 -0.000 0.000 0.996 70 I HN 0.382 nan 8.210 nan 0.000 0.415 71 K N 0.466 120.895 120.400 0.048 0.000 1.985 71 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 71 K C 2.206 178.841 176.600 0.058 0.000 1.047 71 K CA 1.488 57.808 56.287 0.054 0.000 0.932 71 K CB -0.358 32.161 32.500 0.033 0.000 0.716 71 K HN 0.248 nan 8.250 nan 0.000 0.439 72 R N 0.904 121.432 120.500 0.047 0.000 2.133 72 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 72 R C 2.371 178.700 176.300 0.049 0.000 1.151 72 R CA 1.547 57.664 56.100 0.027 0.000 0.971 72 R CB -0.641 29.674 30.300 0.025 0.000 0.866 72 R HN 0.305 nan 8.270 nan 0.000 0.447 73 A N 1.239 124.117 122.820 0.096 0.000 1.829 73 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 73 A C 2.066 179.701 177.584 0.085 0.000 1.207 73 A CA 1.882 53.985 52.037 0.109 0.000 0.622 73 A CB -0.539 18.527 19.000 0.110 0.000 0.846 73 A HN 0.157 nan 8.150 nan 0.000 0.447 74 R N -0.328 120.234 120.500 0.103 0.000 2.140 74 R HA -0.181 4.159 4.340 -0.000 0.000 0.250 74 R C 1.749 178.141 176.300 0.153 0.000 1.150 74 R CA 1.671 57.862 56.100 0.151 0.000 0.966 74 R CB -1.254 29.249 30.300 0.338 0.000 0.869 74 R HN 0.591 nan 8.270 nan 0.000 0.445 75 I N 0.131 120.769 120.570 0.112 0.000 2.077 75 I HA -0.317 3.853 4.170 -0.000 0.000 0.231 75 I C 1.725 177.874 176.117 0.053 0.000 1.011 75 I CA 1.621 62.965 61.300 0.072 0.000 1.304 75 I CB -0.424 37.587 38.000 0.018 0.000 1.019 75 I HN 0.100 nan 8.210 nan 0.000 0.388 76 L N 0.347 121.581 121.223 0.018 0.000 2.633 76 L HA 0.084 4.424 4.340 -0.000 0.000 0.235 76 L C 1.279 178.165 176.870 0.027 0.000 1.163 76 L CA 1.160 56.004 54.840 0.007 0.000 0.859 76 L CB -2.674 39.367 42.059 -0.029 0.000 0.973 76 L HN 0.682 nan 8.230 nan 0.000 0.451 77 G N 0.242 109.065 108.800 0.037 0.000 2.542 77 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 77 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 77 G C 0.444 175.341 174.900 -0.005 0.000 1.286 77 G CA -0.363 44.739 45.100 0.003 0.000 0.904 77 G HN 0.208 nan 8.290 nan 0.000 0.577 78 L N -1.425 119.780 121.223 -0.030 0.000 4.140 78 L HA -0.069 4.271 4.340 -0.000 0.000 0.406 78 L C 0.065 176.921 176.870 -0.023 0.000 1.175 78 L CA 0.832 55.665 54.840 -0.012 0.000 0.939 78 L CB -2.339 39.738 42.059 0.031 0.000 2.105 78 L HN 2.022 nan 8.230 nan 0.000 0.803 79 L N -4.205 116.969 121.223 -0.083 0.000 3.688 79 L HA 0.290 4.630 4.340 -0.000 0.000 0.258 79 L C -2.207 174.510 176.870 -0.255 0.000 0.993 79 L CA -0.972 53.812 54.840 -0.093 0.000 1.283 79 L CB 0.065 42.118 42.059 -0.010 0.000 1.960 79 L HN -0.185 nan 8.230 nan 0.000 0.652 80 P HA -0.109 nan 4.420 nan 0.000 0.249 80 P C 0.944 177.708 177.300 -0.894 0.000 1.227 80 P CA 0.236 62.943 63.100 -0.655 0.000 0.753 80 P CB -0.536 30.977 31.700 -0.312 0.000 0.966 81 F N -2.930 117.038 119.950 0.030 0.000 3.014 81 F HA -0.226 4.301 4.527 -0.000 0.000 0.254 81 F C 0.109 175.923 175.800 0.022 0.000 0.977 81 F CA 0.704 58.719 58.000 0.026 0.000 0.848 81 F CB -3.229 35.783 39.000 0.020 0.000 0.784 81 F HN 0.291 nan 8.300 nan 0.000 0.740 82 T N -1.408 113.272 114.554 0.210 0.000 3.036 82 T HA 0.312 4.662 4.350 -0.000 0.000 0.312 82 T C -1.374 173.391 174.700 0.107 0.000 1.667 82 T CA -0.197 62.000 62.100 0.162 0.000 0.992 82 T CB -0.078 68.904 68.868 0.191 0.000 2.097 82 T HN 0.942 nan 8.240 nan 0.000 0.538 83 E N 2.507 122.747 120.200 0.067 0.000 2.430 83 E HA 0.319 4.669 4.350 -0.000 0.000 0.291 83 E C -1.367 175.250 176.600 0.028 0.000 1.100 83 E CA -0.299 56.126 56.400 0.042 0.000 0.610 83 E CB 0.167 29.866 29.700 -0.002 0.000 1.222 83 E HN 0.861 nan 8.360 nan 0.000 0.407 84 K N 0.159 120.579 120.400 0.033 0.000 7.323 84 K HA -0.200 4.120 4.320 -0.000 0.000 0.689 84 K C -0.817 175.793 176.600 0.017 0.000 2.565 84 K CA 0.281 56.582 56.287 0.023 0.000 1.883 84 K CB -0.742 31.768 32.500 0.017 0.000 1.982 84 K HN 0.348 nan 8.250 nan 0.000 0.295 85 L N 3.391 124.623 121.223 0.016 0.000 2.298 85 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 85 L C -0.500 176.374 176.870 0.008 0.000 1.013 85 L CA -0.816 54.032 54.840 0.012 0.000 0.824 85 L CB 1.952 44.019 42.059 0.013 0.000 1.221 85 L HN 0.424 nan 8.230 nan 0.000 0.418 86 V N 7.640 127.557 119.914 0.005 0.000 2.521 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 86 V C 0.591 176.686 176.094 0.002 0.000 1.034 86 V CA -0.138 62.163 62.300 0.003 0.000 1.045 86 V CB 0.529 32.352 31.823 0.000 0.000 0.974 86 V HN 0.954 nan 8.190 nan 0.000 0.480 87 R N 1.871 122.372 120.500 0.002 0.000 3.052 87 R HA -0.138 4.202 4.340 -0.000 0.000 0.076 87 R C 0.578 176.879 176.300 0.003 0.000 0.851 87 R CA 0.818 56.919 56.100 0.001 0.000 1.434 87 R CB -1.589 28.712 30.300 0.000 0.000 0.671 87 R HN 0.846 nan 8.270 nan 0.000 0.661 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543