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 1xnq_1_R 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 0.000 177.306 177.300 0.009 0.000 0.000 16 P CA 0.000 63.105 63.100 0.008 0.000 0.000 16 P CB 0.000 31.704 31.700 0.007 0.000 0.000 17 S N 0.038 115.745 115.700 0.011 0.000 3.382 17 S HA -0.149 4.321 4.470 -0.000 0.000 0.293 17 S C 0.516 175.124 174.600 0.014 0.000 1.262 17 S CA 1.035 59.243 58.200 0.013 0.000 0.969 17 S CB -1.080 62.129 63.200 0.014 0.000 1.136 17 S HN 0.384 nan 8.310 nan 0.000 0.635 18 R N 0.694 121.201 120.500 0.012 0.000 4.160 18 R HA 0.220 4.560 4.340 -0.000 0.000 0.216 18 R C 1.282 177.589 176.300 0.013 0.000 2.009 18 R CA 0.266 56.373 56.100 0.012 0.000 1.664 18 R CB -0.323 29.983 30.300 0.010 0.000 1.216 18 R HN 0.463 nan 8.270 nan 0.000 0.648 19 K N 0.828 121.237 120.400 0.015 0.000 1.995 19 K HA 0.108 4.428 4.320 -0.000 0.000 0.217 19 K C 1.121 177.731 176.600 0.016 0.000 1.030 19 K CA 1.743 58.039 56.287 0.015 0.000 0.971 19 K CB 0.137 32.648 32.500 0.018 0.000 0.775 19 K HN 0.206 nan 8.250 nan 0.000 0.446 20 A N -1.033 121.800 122.820 0.022 0.000 2.378 20 A HA 0.274 4.594 4.320 -0.000 0.000 0.213 20 A C -1.057 176.549 177.584 0.036 0.000 1.712 20 A CA -0.429 51.622 52.037 0.024 0.000 1.308 20 A CB -0.224 18.786 19.000 0.017 0.000 1.006 20 A HN 0.188 nan 8.150 nan 0.000 0.466 21 K N -1.017 119.410 120.400 0.046 0.000 6.744 21 K HA -0.141 4.179 4.320 -0.000 0.000 0.720 21 K C 0.772 177.428 176.600 0.093 0.000 2.325 21 K CA 0.872 57.200 56.287 0.068 0.000 1.691 21 K CB -0.844 31.692 32.500 0.061 0.000 1.863 21 K HN 0.597 nan 8.250 nan 0.000 0.302 22 V N 3.240 123.242 119.914 0.147 0.000 2.759 22 V HA -0.213 3.907 4.120 -0.000 0.000 0.256 22 V C 2.254 178.490 176.094 0.236 0.000 1.080 22 V CA 1.972 64.382 62.300 0.183 0.000 1.101 22 V CB -0.323 31.700 31.823 0.332 0.000 0.698 22 V HN 0.730 nan 8.190 nan 0.000 0.477 23 K N 0.614 121.182 120.400 0.280 0.000 2.217 23 K HA -0.051 4.269 4.320 -0.000 0.000 0.202 23 K C 2.087 178.803 176.600 0.195 0.000 1.051 23 K CA 1.147 57.615 56.287 0.302 0.000 0.952 23 K CB -0.126 32.516 32.500 0.237 0.000 0.736 23 K HN 0.430 nan 8.250 nan 0.000 0.453 24 A N 1.108 124.002 122.820 0.124 0.000 1.826 24 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 24 A C 1.429 179.052 177.584 0.064 0.000 1.212 24 A CA 1.699 53.785 52.037 0.083 0.000 0.605 24 A CB -1.190 17.844 19.000 0.057 0.000 0.861 24 A HN 0.498 nan 8.150 nan 0.000 0.447 25 T N -0.711 113.867 114.554 0.040 0.000 4.282 25 T HA 0.430 4.780 4.350 -0.000 0.000 0.231 25 T C -0.464 174.226 174.700 -0.017 0.000 1.004 25 T CA 0.367 62.471 62.100 0.007 0.000 1.146 25 T CB -0.910 67.952 68.868 -0.010 0.000 1.285 25 T HN 0.910 nan 8.240 nan 0.000 0.971 26 L N 0.400 121.631 121.223 0.013 0.000 2.948 26 L HA 0.635 4.975 4.340 -0.000 0.000 0.248 26 L C -0.178 176.746 176.870 0.090 0.000 0.977 26 L CA -0.221 54.617 54.840 -0.004 0.000 1.002 26 L CB 0.786 42.795 42.059 -0.083 0.000 1.519 26 L HN 0.499 nan 8.230 nan 0.000 0.422 27 G N 1.043 109.900 108.800 0.095 0.000 2.532 27 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 27 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 27 G C -0.959 174.110 174.900 0.281 0.000 1.349 27 G CA -0.534 44.650 45.100 0.140 0.000 1.038 27 G HN 0.683 nan 8.290 nan 0.000 0.518 28 E N -0.341 119.967 120.200 0.179 0.000 2.366 28 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 28 E C -0.515 176.218 176.600 0.222 0.000 1.015 28 E CA 0.405 56.883 56.400 0.130 0.000 0.906 28 E CB 0.422 30.147 29.700 0.042 0.000 0.979 28 E HN 0.407 nan 8.360 nan 0.000 0.443 29 F N -0.864 119.101 119.950 0.025 0.000 2.619 29 F HA 0.417 4.944 4.527 0.000 0.000 0.308 29 F C -0.694 175.124 175.800 0.030 0.000 1.097 29 F CA -1.689 56.325 58.000 0.023 0.000 0.953 29 F CB 1.310 40.327 39.000 0.029 0.000 1.287 29 F HN 0.092 nan 8.300 nan 0.000 0.446 30 D N 3.137 123.590 120.400 0.088 0.000 2.359 30 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 30 D C 0.882 177.234 176.300 0.088 0.000 1.264 30 D CA 0.180 54.183 54.000 0.005 0.000 0.911 30 D CB 0.706 41.519 40.800 0.022 0.000 1.056 30 D HN 0.769 nan 8.370 nan 0.000 0.499 31 L N 3.046 124.245 121.223 -0.040 0.000 2.447 31 L HA -0.097 4.243 4.340 -0.000 0.000 0.225 31 L C 2.170 179.108 176.870 0.113 0.000 1.148 31 L CA 0.699 55.598 54.840 0.098 0.000 0.808 31 L CB -0.082 41.955 42.059 -0.036 0.000 0.928 31 L HN 0.404 nan 8.230 nan 0.000 0.448 32 R N -0.377 120.163 120.500 0.067 0.000 2.334 32 R HA -0.014 4.326 4.340 -0.000 0.000 0.220 32 R C -0.093 176.260 176.300 0.088 0.000 0.917 32 R CA -0.132 56.015 56.100 0.078 0.000 1.073 32 R CB 0.138 30.466 30.300 0.047 0.000 1.056 32 R HN 0.093 nan 8.270 nan 0.000 0.506 33 D N 0.300 120.741 120.400 0.068 0.000 2.380 33 D HA -0.054 4.586 4.640 -0.000 0.000 0.230 33 D C 0.147 176.445 176.300 -0.004 0.000 1.154 33 D CA -0.498 53.480 54.000 -0.037 0.000 0.859 33 D CB 0.489 41.274 40.800 -0.024 0.000 1.045 33 D HN 0.243 nan 8.370 nan 0.000 0.495 34 Y N 2.032 122.358 120.300 0.043 0.000 2.496 34 Y HA 0.373 4.923 4.550 -0.000 0.000 0.313 34 Y C 0.900 176.812 175.900 0.020 0.000 1.184 34 Y CA -0.274 57.844 58.100 0.030 0.000 1.275 34 Y CB 0.044 38.515 38.460 0.019 0.000 1.103 34 Y HN 0.261 nan 8.280 nan 0.000 0.513 35 R N -0.181 120.256 120.500 -0.105 0.000 2.556 35 R HA 0.083 4.423 4.340 -0.000 0.000 0.276 35 R C 0.187 176.464 176.300 -0.038 0.000 0.931 35 R CA -0.083 55.986 56.100 -0.053 0.000 1.061 35 R CB 0.147 30.360 30.300 -0.145 0.000 1.432 35 R HN 0.317 nan 8.270 nan 0.000 0.547 36 N N 1.911 120.588 118.700 -0.038 0.000 3.127 36 N HA -0.020 4.720 4.740 -0.000 0.000 0.317 36 N C 1.017 176.500 175.510 -0.045 0.000 1.242 36 N CA -0.361 52.668 53.050 -0.035 0.000 1.203 36 N CB 0.357 38.837 38.487 -0.011 0.000 1.462 36 N HN -0.047 nan 8.380 nan 0.000 0.546 37 V N 1.160 121.052 119.914 -0.036 0.000 2.278 37 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 37 V C 2.313 178.359 176.094 -0.081 0.000 1.062 37 V CA 1.803 64.077 62.300 -0.043 0.000 1.038 37 V CB -0.562 31.244 31.823 -0.027 0.000 0.646 37 V HN 0.708 nan 8.190 nan 0.000 0.447 38 E N 0.012 120.162 120.200 -0.083 0.000 2.501 38 E HA -0.152 4.198 4.350 -0.000 0.000 0.203 38 E C 1.759 178.256 176.600 -0.172 0.000 1.072 38 E CA 1.398 57.734 56.400 -0.106 0.000 0.885 38 E CB -0.286 29.364 29.700 -0.084 0.000 0.813 38 E HN 0.530 nan 8.360 nan 0.000 0.556 39 V N -0.152 119.634 119.914 -0.213 0.000 3.103 39 V HA 0.049 4.169 4.120 -0.000 0.000 0.229 39 V C 2.028 177.841 176.094 -0.468 0.000 1.304 39 V CA 0.010 62.081 62.300 -0.382 0.000 1.298 39 V CB -0.039 31.525 31.823 -0.431 0.000 1.093 39 V HN 0.129 nan 8.190 nan 0.000 0.489 40 L N 0.457 121.531 121.223 -0.248 0.000 2.013 40 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 40 L C 2.487 179.269 176.870 -0.147 0.000 1.073 40 L CA 2.317 57.087 54.840 -0.117 0.000 0.753 40 L CB -0.869 41.201 42.059 0.019 0.000 0.890 40 L HN 0.305 nan 8.230 nan 0.000 0.432 41 K N -0.482 119.836 120.400 -0.135 0.000 2.242 41 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 41 K C 2.233 178.747 176.600 -0.144 0.000 1.045 41 K CA 1.070 57.294 56.287 -0.105 0.000 0.930 41 K CB -0.251 32.191 32.500 -0.096 0.000 0.726 41 K HN 0.137 nan 8.250 nan 0.000 0.462 42 R N 0.361 120.681 120.500 -0.299 0.000 2.189 42 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 42 R C 1.330 177.477 176.300 -0.255 0.000 1.092 42 R CA 1.182 57.064 56.100 -0.363 0.000 0.989 42 R CB -0.184 29.749 30.300 -0.612 0.000 0.876 42 R HN 0.306 nan 8.270 nan 0.000 0.457 43 F N 0.075 119.989 119.950 -0.060 0.000 2.692 43 F HA 0.209 4.736 4.527 0.000 0.000 0.303 43 F C 0.522 176.307 175.800 -0.025 0.000 1.114 43 F CA -0.392 57.587 58.000 -0.035 0.000 1.361 43 F CB 0.363 39.349 39.000 -0.023 0.000 1.063 43 F HN -0.239 nan 8.300 nan 0.000 0.550 44 L N -0.441 120.848 121.223 0.109 0.000 2.334 44 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 44 L C 0.695 177.589 176.870 0.041 0.000 1.013 44 L CA -0.905 53.972 54.840 0.063 0.000 0.816 44 L CB 1.833 43.910 42.059 0.029 0.000 1.278 44 L HN -0.003 nan 8.230 nan 0.000 0.431 45 S N 0.766 116.487 115.700 0.036 0.000 2.549 45 S HA 0.110 4.580 4.470 -0.000 0.000 0.260 45 S C 0.871 175.481 174.600 0.017 0.000 1.217 45 S CA -0.325 57.892 58.200 0.027 0.000 1.001 45 S CB 0.428 63.644 63.200 0.027 0.000 1.059 45 S HN 0.634 nan 8.310 nan 0.000 0.537 46 E N 0.780 120.990 120.200 0.015 0.000 2.110 46 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 46 E C 1.045 177.654 176.600 0.015 0.000 0.988 46 E CA 1.490 57.897 56.400 0.012 0.000 0.804 46 E CB -0.938 28.769 29.700 0.011 0.000 0.745 46 E HN 0.646 nan 8.360 nan 0.000 0.458 47 T N -1.047 113.519 114.554 0.020 0.000 2.833 47 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 47 T C 1.333 176.050 174.700 0.029 0.000 1.031 47 T CA -0.039 62.077 62.100 0.026 0.000 0.937 47 T CB 0.732 69.618 68.868 0.029 0.000 1.256 47 T HN 0.244 nan 8.240 nan 0.000 0.551 48 G N -0.144 108.680 108.800 0.039 0.000 3.088 48 G HA2 0.094 4.054 3.960 -0.000 0.000 0.212 48 G HA3 0.094 4.054 3.960 -0.000 0.000 0.212 48 G C 0.234 175.149 174.900 0.026 0.000 1.173 48 G CA -0.201 44.919 45.100 0.034 0.000 0.779 48 G HN 0.417 nan 8.290 nan 0.000 0.540 49 K N 0.720 121.139 120.400 0.032 0.000 2.401 49 K HA 0.189 4.509 4.320 -0.000 0.000 0.278 49 K C -0.002 176.615 176.600 0.028 0.000 1.018 49 K CA -0.111 56.193 56.287 0.029 0.000 0.981 49 K CB 1.514 34.032 32.500 0.030 0.000 0.933 49 K HN 0.090 nan 8.250 nan 0.000 0.477 50 I N 4.255 124.838 120.570 0.022 0.000 2.533 50 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 50 I C 0.604 176.738 176.117 0.029 0.000 1.109 50 I CA -0.182 61.135 61.300 0.028 0.000 1.412 50 I CB 0.163 38.169 38.000 0.009 0.000 1.396 50 I HN 0.327 nan 8.210 nan 0.000 0.543 51 L N 8.425 129.678 121.223 0.050 0.000 2.461 51 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 51 L C -1.997 174.876 176.870 0.006 0.000 1.197 51 L CA -1.314 53.551 54.840 0.043 0.000 0.836 51 L CB -0.098 42.015 42.059 0.089 0.000 1.105 51 L HN 0.348 nan 8.230 nan 0.000 0.477 52 P HA 0.132 nan 4.420 nan 0.000 0.274 52 P C 0.135 177.423 177.300 -0.020 0.000 1.260 52 P CA -0.396 62.700 63.100 -0.008 0.000 0.793 52 P CB 0.548 32.250 31.700 0.003 0.000 1.048 53 R N 0.648 121.132 120.500 -0.026 0.000 2.119 53 R HA -0.077 4.263 4.340 -0.000 0.000 0.222 53 R C 1.856 178.150 176.300 -0.010 0.000 1.088 53 R CA 1.009 57.089 56.100 -0.033 0.000 0.984 53 R CB -0.247 30.032 30.300 -0.035 0.000 0.884 53 R HN 0.464 nan 8.270 nan 0.000 0.447 54 R N 0.066 120.564 120.500 -0.002 0.000 2.377 54 R HA 0.006 4.346 4.340 -0.000 0.000 0.207 54 R C 1.497 177.807 176.300 0.017 0.000 1.075 54 R CA 0.885 56.989 56.100 0.007 0.000 1.035 54 R CB -0.077 30.227 30.300 0.006 0.000 0.857 54 R HN -0.010 nan 8.270 nan 0.000 0.475 55 R N -0.506 120.007 120.500 0.022 0.000 2.302 55 R HA 0.086 4.426 4.340 -0.000 0.000 0.187 55 R C 1.834 178.175 176.300 0.068 0.000 0.904 55 R CA 1.450 57.575 56.100 0.042 0.000 1.105 55 R CB -0.480 29.846 30.300 0.044 0.000 1.239 55 R HN 0.431 nan 8.270 nan 0.000 0.620 56 T N -1.549 113.035 114.554 0.049 0.000 3.072 56 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 56 T C 1.486 176.218 174.700 0.053 0.000 1.127 56 T CA 1.171 63.306 62.100 0.059 0.000 1.107 56 T CB -0.100 68.659 68.868 -0.182 0.000 0.910 56 T HN 0.455 nan 8.240 nan 0.000 0.513 57 G N 1.177 109.995 108.800 0.030 0.000 2.186 57 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.266 57 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.266 57 G C 0.175 175.082 174.900 0.012 0.000 0.982 57 G CA 0.691 45.811 45.100 0.033 0.000 0.670 57 G HN 0.624 nan 8.290 nan 0.000 0.533 58 L N 0.125 121.327 121.223 -0.035 0.000 2.540 58 L HA 0.586 4.926 4.340 -0.000 0.000 0.215 58 L C 1.358 178.202 176.870 -0.043 0.000 1.204 58 L CA 0.237 55.044 54.840 -0.054 0.000 0.841 58 L CB 0.587 42.566 42.059 -0.134 0.000 1.420 58 L HN 0.476 nan 8.230 nan 0.000 0.519 59 S N -1.751 113.920 115.700 -0.047 0.000 2.600 59 S HA 0.451 4.921 4.470 -0.000 0.000 0.300 59 S C 0.694 175.269 174.600 -0.042 0.000 1.087 59 S CA -0.286 57.892 58.200 -0.037 0.000 0.965 59 S CB 1.431 64.613 63.200 -0.030 0.000 1.089 59 S HN 0.788 nan 8.310 nan 0.000 0.496 60 G N 1.905 110.685 108.800 -0.033 0.000 2.802 60 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.222 60 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.222 60 G C 1.167 176.046 174.900 -0.035 0.000 1.248 60 G CA 1.633 46.715 45.100 -0.031 0.000 0.787 60 G HN 0.877 nan 8.290 nan 0.000 0.643 61 K N 0.531 120.912 120.400 -0.032 0.000 2.063 61 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 61 K C 2.544 179.119 176.600 -0.042 0.000 1.048 61 K CA 1.826 58.094 56.287 -0.033 0.000 0.928 61 K CB -0.192 32.290 32.500 -0.029 0.000 0.713 61 K HN 0.605 nan 8.250 nan 0.000 0.442 62 E N 0.170 120.339 120.200 -0.053 0.000 2.007 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 62 E C 2.192 178.746 176.600 -0.078 0.000 0.999 62 E CA 1.419 57.778 56.400 -0.068 0.000 0.811 62 E CB -0.180 29.474 29.700 -0.078 0.000 0.762 62 E HN 0.264 nan 8.360 nan 0.000 0.450 63 Q N 1.384 121.129 119.800 -0.092 0.000 2.118 63 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 63 Q C 2.079 178.036 176.000 -0.073 0.000 0.998 63 Q CA 2.002 57.740 55.803 -0.109 0.000 0.872 63 Q CB -0.187 28.497 28.738 -0.091 0.000 0.925 63 Q HN 0.112 nan 8.270 nan 0.000 0.414 64 R N -0.508 119.962 120.500 -0.049 0.000 2.091 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 64 R C 2.122 178.408 176.300 -0.023 0.000 1.136 64 R CA 1.754 57.835 56.100 -0.032 0.000 0.959 64 R CB -0.305 29.981 30.300 -0.025 0.000 0.856 64 R HN 0.438 nan 8.270 nan 0.000 0.437 65 I N 0.513 121.068 120.570 -0.024 0.000 2.439 65 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 65 I C 2.207 178.329 176.117 0.009 0.000 1.139 65 I CA 0.291 61.587 61.300 -0.005 0.000 1.438 65 I CB -0.201 37.794 38.000 -0.009 0.000 1.085 65 I HN 0.212 nan 8.210 nan 0.000 0.427 66 L N 1.522 122.737 121.223 -0.014 0.000 1.994 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 66 L C 2.653 179.530 176.870 0.013 0.000 1.071 66 L CA 2.189 57.029 54.840 -0.001 0.000 0.745 66 L CB -0.779 41.207 42.059 -0.121 0.000 0.892 66 L HN 0.182 nan 8.230 nan 0.000 0.431 67 A N -0.200 122.610 122.820 -0.016 0.000 1.859 67 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 67 A C 2.371 179.955 177.584 0.001 0.000 1.198 67 A CA 2.336 54.367 52.037 -0.010 0.000 0.629 67 A CB -0.899 18.091 19.000 -0.018 0.000 0.830 67 A HN 0.472 nan 8.150 nan 0.000 0.446 68 K N -0.498 119.904 120.400 0.005 0.000 2.160 68 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 68 K C 1.856 178.470 176.600 0.023 0.000 1.047 68 K CA 2.379 58.671 56.287 0.008 0.000 0.930 68 K CB -0.761 31.746 32.500 0.011 0.000 0.720 68 K HN 0.512 nan 8.250 nan 0.000 0.450 69 T N 0.457 115.043 114.554 0.052 0.000 2.735 69 T HA 0.064 4.414 4.350 -0.000 0.000 0.256 69 T C 1.805 176.553 174.700 0.080 0.000 1.042 69 T CA 1.268 63.428 62.100 0.101 0.000 1.147 69 T CB -0.194 68.757 68.868 0.139 0.000 0.865 69 T HN 0.120 nan 8.240 nan 0.000 0.421 70 I N 1.217 121.821 120.570 0.057 0.000 2.185 70 I HA -0.277 3.893 4.170 -0.000 0.000 0.246 70 I C 2.484 178.566 176.117 -0.057 0.000 1.088 70 I CA 1.549 62.859 61.300 0.017 0.000 1.347 70 I CB -0.373 37.634 38.000 0.012 0.000 1.041 70 I HN 0.253 nan 8.210 nan 0.000 0.415 71 K N 0.292 120.654 120.400 -0.064 0.000 2.147 71 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 71 K C 2.248 178.788 176.600 -0.100 0.000 1.049 71 K CA 1.170 57.390 56.287 -0.111 0.000 0.936 71 K CB -0.155 32.310 32.500 -0.058 0.000 0.722 71 K HN 0.327 nan 8.250 nan 0.000 0.446 72 R N 0.407 120.868 120.500 -0.064 0.000 2.073 72 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 72 R C 2.446 178.709 176.300 -0.062 0.000 1.120 72 R CA 1.103 57.143 56.100 -0.101 0.000 0.967 72 R CB -0.338 29.852 30.300 -0.183 0.000 0.862 72 R HN 0.168 nan 8.270 nan 0.000 0.436 73 A N 1.496 124.319 122.820 0.005 0.000 1.892 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 73 A C 2.090 179.650 177.584 -0.039 0.000 1.188 73 A CA 1.530 53.589 52.037 0.036 0.000 0.631 73 A CB -0.479 18.546 19.000 0.042 0.000 0.822 73 A HN 0.245 nan 8.150 nan 0.000 0.447 74 R N -0.595 119.807 120.500 -0.163 0.000 2.091 74 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 74 R C 1.972 178.231 176.300 -0.069 0.000 1.136 74 R CA 1.710 57.606 56.100 -0.339 0.000 0.959 74 R CB -0.528 29.200 30.300 -0.952 0.000 0.856 74 R HN 0.617 nan 8.270 nan 0.000 0.437 75 I N 0.670 121.243 120.570 0.005 0.000 2.439 75 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 75 I C 2.089 178.258 176.117 0.087 0.000 1.139 75 I CA 1.009 62.386 61.300 0.129 0.000 1.438 75 I CB -0.183 37.860 38.000 0.072 0.000 1.085 75 I HN 0.158 nan 8.210 nan 0.000 0.427 76 L N 0.435 121.685 121.223 0.045 0.000 2.217 76 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 76 L C 1.718 178.630 176.870 0.069 0.000 1.107 76 L CA 1.178 56.050 54.840 0.053 0.000 0.783 76 L CB -0.506 41.595 42.059 0.070 0.000 0.919 76 L HN 0.552 nan 8.230 nan 0.000 0.442 77 G N -0.865 107.982 108.800 0.078 0.000 2.163 77 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.213 77 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.213 77 G C 0.711 175.646 174.900 0.059 0.000 0.991 77 G CA 0.177 45.329 45.100 0.087 0.000 0.653 77 G HN 0.260 nan 8.290 nan 0.000 0.518 78 L N -0.663 120.587 121.223 0.044 0.000 2.341 78 L HA 0.463 4.803 4.340 -0.000 0.000 0.214 78 L C 1.238 178.115 176.870 0.012 0.000 1.115 78 L CA 0.633 55.492 54.840 0.031 0.000 0.820 78 L CB -0.022 42.062 42.059 0.041 0.000 0.944 78 L HN 0.196 nan 8.230 nan 0.000 0.452 79 L N 0.161 121.380 121.223 -0.007 0.000 2.371 79 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 79 L C -2.442 174.395 176.870 -0.054 0.000 1.006 79 L CA -1.804 53.013 54.840 -0.038 0.000 0.818 79 L CB 2.977 44.995 42.059 -0.068 0.000 1.354 79 L HN -0.254 nan 8.230 nan 0.000 0.415 80 P HA 0.234 nan 4.420 nan 0.000 0.278 80 P C -0.205 177.083 177.300 -0.019 0.000 1.258 80 P CA -0.286 62.849 63.100 0.058 0.000 0.811 80 P CB 1.115 32.856 31.700 0.069 0.000 1.063 81 F N -0.916 119.043 119.950 0.015 0.000 2.582 81 F HA 0.215 4.742 4.527 -0.000 0.000 0.290 81 F C 1.497 177.305 175.800 0.013 0.000 1.115 81 F CA 0.745 58.754 58.000 0.014 0.000 1.445 81 F CB 0.243 39.250 39.000 0.011 0.000 1.126 81 F HN 0.279 nan 8.300 nan 0.000 0.574 82 T N -0.385 114.290 114.554 0.202 0.000 2.977 82 T HA 0.359 4.709 4.350 -0.000 0.000 0.345 82 T C -1.460 173.288 174.700 0.080 0.000 1.562 82 T CA -0.616 61.551 62.100 0.113 0.000 1.090 82 T CB 1.284 70.212 68.868 0.101 0.000 1.383 82 T HN 0.039 nan 8.240 nan 0.000 0.484 83 E N 1.816 122.048 120.200 0.053 0.000 2.299 83 E HA 0.490 4.840 4.350 -0.000 0.000 0.265 83 E C -0.764 175.854 176.600 0.030 0.000 0.911 83 E CA -1.180 55.243 56.400 0.039 0.000 0.789 83 E CB 2.054 31.772 29.700 0.030 0.000 1.246 83 E HN 0.471 nan 8.360 nan 0.000 0.427 84 K N 1.105 121.519 120.400 0.023 0.000 2.270 84 K HA 0.250 4.570 4.320 -0.000 0.000 0.276 84 K C -0.481 176.127 176.600 0.015 0.000 1.023 84 K CA -0.588 55.710 56.287 0.018 0.000 0.955 84 K CB 0.636 33.145 32.500 0.014 0.000 0.975 84 K HN 0.200 nan 8.250 nan 0.000 0.471 85 L N 3.819 125.050 121.223 0.013 0.000 2.278 85 L HA 0.129 4.469 4.340 -0.000 0.000 0.287 85 L C -0.477 176.398 176.870 0.008 0.000 1.072 85 L CA -0.263 54.583 54.840 0.011 0.000 0.819 85 L CB 0.826 42.891 42.059 0.011 0.000 1.176 85 L HN 0.381 nan 8.230 nan 0.000 0.435 86 V N 6.142 126.061 119.914 0.007 0.000 3.489 86 V HA 0.574 4.694 4.120 -0.000 0.000 0.297 86 V C 0.724 176.821 176.094 0.005 0.000 1.071 86 V CA -0.683 61.621 62.300 0.005 0.000 1.074 86 V CB 0.845 32.671 31.823 0.004 0.000 1.188 86 V HN 0.993 nan 8.190 nan 0.000 0.458 87 R N -0.146 120.356 120.500 0.004 0.000 4.061 87 R HA -0.193 4.147 4.340 -0.000 0.000 0.344 87 R C 0.255 176.557 176.300 0.004 0.000 0.241 87 R CA 0.819 56.921 56.100 0.003 0.000 1.129 87 R CB -1.441 28.861 30.300 0.003 0.000 1.090 87 R HN 1.017 nan 8.270 nan 0.000 0.518 88 K N 0.000 120.402 120.400 0.004 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 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543