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 3a43_1_B DATA FIRST_RESID 2 DATA SEQUENCE HEWALADAIV RTVLDYAQRE GASRVKAVRV VLGELQDVAE DIVKFAMEQL DATA SEQUENCE FAGTIAEGAE IEFVEEEAVF KCRNCNYEWK LKEVKXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXLACP KCGSHDFEVV KGRGVYVAGI KIEKEGGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.387 175.328 0.098 0.000 0.993 2 H CA 0.000 56.097 56.048 0.082 0.000 1.023 2 H CB 0.000 29.793 29.762 0.052 0.000 1.292 3 E N 1.540 121.881 120.200 0.235 0.000 2.072 3 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 3 E C 1.901 178.572 176.600 0.117 0.000 0.985 3 E CA 1.396 57.894 56.400 0.163 0.000 0.801 3 E CB -0.254 29.546 29.700 0.166 0.000 0.750 3 E HN 0.430 nan 8.360 nan 0.000 0.452 4 W N 1.048 122.349 121.300 0.001 0.000 2.335 4 W HA -0.194 4.466 4.660 -0.000 0.000 0.311 4 W C 2.181 178.664 176.519 -0.059 0.000 1.213 4 W CA 1.918 59.251 57.345 -0.021 0.000 1.274 4 W CB -0.311 29.147 29.460 -0.002 0.000 1.148 4 W HN 0.170 nan 8.180 nan 0.000 0.498 5 A N 0.363 123.275 122.820 0.153 0.000 1.933 5 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 5 A C 2.141 179.676 177.584 -0.083 0.000 1.175 5 A CA 1.506 53.557 52.037 0.024 0.000 0.628 5 A CB -1.150 17.837 19.000 -0.023 0.000 0.814 5 A HN 0.350 nan 8.150 nan 0.000 0.444 6 L N -0.850 120.297 121.223 -0.126 0.000 2.027 6 L HA -0.143 4.197 4.340 -0.000 0.000 0.206 6 L C 2.929 179.731 176.870 -0.113 0.000 1.074 6 L CA 1.501 56.270 54.840 -0.119 0.000 0.745 6 L CB -0.615 41.387 42.059 -0.094 0.000 0.898 6 L HN 0.442 nan 8.230 nan 0.000 0.433 7 A N -0.154 122.572 122.820 -0.157 0.000 1.908 7 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 7 A C 1.886 179.286 177.584 -0.306 0.000 1.181 7 A CA 2.150 54.035 52.037 -0.253 0.000 0.627 7 A CB -0.790 17.973 19.000 -0.396 0.000 0.818 7 A HN 0.601 nan 8.150 nan 0.000 0.445 8 D N -0.352 119.879 120.400 -0.283 0.000 2.123 8 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 8 D C 1.930 178.149 176.300 -0.136 0.000 0.992 8 D CA 1.660 55.531 54.000 -0.216 0.000 0.833 8 D CB -0.163 40.569 40.800 -0.113 0.000 0.954 8 D HN 0.351 nan 8.370 nan 0.000 0.455 9 A N -0.104 122.655 122.820 -0.102 0.000 1.929 9 A HA -0.026 4.293 4.320 -0.000 0.000 0.216 9 A C 2.361 179.911 177.584 -0.058 0.000 1.176 9 A CA 0.874 52.874 52.037 -0.062 0.000 0.628 9 A CB -0.634 18.338 19.000 -0.047 0.000 0.816 9 A HN 0.381 nan 8.150 nan 0.000 0.444 10 I N -0.559 119.959 120.570 -0.085 0.000 2.202 10 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 10 I C 2.327 178.401 176.117 -0.071 0.000 1.091 10 I CA 0.996 62.253 61.300 -0.071 0.000 1.368 10 I CB -0.316 37.631 38.000 -0.089 0.000 1.058 10 I HN 0.135 nan 8.210 nan 0.000 0.410 11 V N 0.923 120.724 119.914 -0.190 0.000 2.343 11 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 11 V C 2.641 178.747 176.094 0.021 0.000 1.051 11 V CA 1.935 64.115 62.300 -0.200 0.000 1.036 11 V CB -0.811 30.733 31.823 -0.465 0.000 0.654 11 V HN 0.421 nan 8.190 nan 0.000 0.451 12 R N -0.256 120.232 120.500 -0.019 0.000 2.081 12 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 12 R C 2.341 178.672 176.300 0.052 0.000 1.131 12 R CA 2.098 58.210 56.100 0.021 0.000 0.960 12 R CB -0.444 29.857 30.300 0.000 0.000 0.856 12 R HN 0.536 nan 8.270 nan 0.000 0.436 13 T N 0.446 115.026 114.554 0.042 0.000 2.746 13 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 13 T C 1.841 176.605 174.700 0.107 0.000 1.039 13 T CA 1.403 63.538 62.100 0.059 0.000 1.142 13 T CB -0.120 68.767 68.868 0.030 0.000 0.866 13 T HN 0.033 nan 8.240 nan 0.000 0.444 14 V N 1.584 121.578 119.914 0.134 0.000 2.261 14 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 14 V C 2.522 178.729 176.094 0.188 0.000 1.047 14 V CA 1.524 63.937 62.300 0.188 0.000 1.015 14 V CB -0.694 31.290 31.823 0.269 0.000 0.642 14 V HN 0.431 nan 8.190 nan 0.000 0.446 15 L N -0.331 120.997 121.223 0.174 0.000 2.042 15 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 15 L C 2.418 179.335 176.870 0.078 0.000 1.076 15 L CA 1.734 56.641 54.840 0.111 0.000 0.749 15 L CB -0.857 41.272 42.059 0.116 0.000 0.893 15 L HN 0.338 nan 8.230 nan 0.000 0.432 16 D N -0.652 119.801 120.400 0.090 0.000 2.126 16 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 16 D C 1.890 178.241 176.300 0.085 0.000 1.001 16 D CA 1.630 55.675 54.000 0.074 0.000 0.841 16 D CB -0.283 40.565 40.800 0.080 0.000 0.949 16 D HN 0.354 nan 8.370 nan 0.000 0.446 17 Y N 0.933 121.238 120.300 0.008 0.000 2.163 17 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 17 Y C 2.228 178.124 175.900 -0.007 0.000 1.136 17 Y CA 2.036 60.137 58.100 0.001 0.000 1.147 17 Y CB -0.367 38.095 38.460 0.002 0.000 0.987 17 Y HN -0.038 nan 8.280 nan 0.000 0.509 18 A N 0.388 123.143 122.820 -0.108 0.000 1.908 18 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 18 A C 2.058 179.522 177.584 -0.201 0.000 1.181 18 A CA 2.192 54.105 52.037 -0.206 0.000 0.627 18 A CB -0.797 18.167 19.000 -0.060 0.000 0.818 18 A HN 0.716 nan 8.150 nan 0.000 0.445 19 Q N -1.379 118.351 119.800 -0.116 0.000 2.172 19 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 19 Q C 2.325 178.258 176.000 -0.111 0.000 0.964 19 Q CA 1.280 57.029 55.803 -0.090 0.000 0.855 19 Q CB -0.102 28.610 28.738 -0.043 0.000 0.918 19 Q HN 0.639 nan 8.270 nan 0.000 0.444 20 R N 0.607 121.028 120.500 -0.133 0.000 2.096 20 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 20 R C 1.222 177.420 176.300 -0.171 0.000 1.127 20 R CA 1.024 57.052 56.100 -0.121 0.000 0.968 20 R CB 0.275 30.520 30.300 -0.091 0.000 0.861 20 R HN 0.118 nan 8.270 nan 0.000 0.440 21 E N -0.701 119.322 120.200 -0.295 0.000 2.476 21 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 21 E C 0.620 177.113 176.600 -0.179 0.000 1.064 21 E CA 0.668 56.901 56.400 -0.279 0.000 0.866 21 E CB 0.564 29.980 29.700 -0.474 0.000 0.952 21 E HN 0.515 nan 8.360 nan 0.000 0.492 22 G N 1.619 110.333 108.800 -0.143 0.000 2.249 22 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 22 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 22 G C 0.530 175.373 174.900 -0.097 0.000 1.036 22 G CA 0.343 45.384 45.100 -0.099 0.000 0.824 22 G HN 0.500 nan 8.290 nan 0.000 0.504 23 A N -0.227 122.521 122.820 -0.120 0.000 2.425 23 A HA 0.704 5.024 4.320 -0.000 0.000 0.242 23 A C 1.597 179.135 177.584 -0.076 0.000 1.077 23 A CA 1.128 53.105 52.037 -0.101 0.000 0.781 23 A CB 0.470 19.400 19.000 -0.116 0.000 1.020 23 A HN 1.747 nan 8.150 nan 0.000 0.494 24 S N 0.773 116.435 115.700 -0.064 0.000 2.502 24 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 24 S C 0.630 175.194 174.600 -0.059 0.000 1.009 24 S CA 0.253 58.421 58.200 -0.054 0.000 0.908 24 S CB 0.043 63.217 63.200 -0.044 0.000 0.801 24 S HN 0.906 nan 8.310 nan 0.000 0.505 25 R N -0.187 120.272 120.500 -0.068 0.000 2.664 25 R HA 0.526 4.866 4.340 -0.000 0.000 0.266 25 R C -2.453 173.792 176.300 -0.091 0.000 1.046 25 R CA -0.505 55.546 56.100 -0.081 0.000 0.885 25 R CB 1.785 32.045 30.300 -0.067 0.000 1.254 25 R HN 0.112 nan 8.270 nan 0.000 0.465 26 V N 4.797 124.634 119.914 -0.128 0.000 2.334 26 V HA 0.266 4.386 4.120 -0.000 0.000 0.281 26 V C 0.581 176.590 176.094 -0.141 0.000 1.016 26 V CA -0.431 61.787 62.300 -0.137 0.000 0.832 26 V CB 1.531 33.225 31.823 -0.215 0.000 0.999 26 V HN 0.816 nan 8.190 nan 0.000 0.439 27 K N 3.258 123.604 120.400 -0.089 0.000 2.137 27 K HA 0.438 4.758 4.320 -0.000 0.000 0.202 27 K C 0.609 177.168 176.600 -0.069 0.000 1.052 27 K CA 1.055 57.298 56.287 -0.073 0.000 0.961 27 K CB 0.430 32.903 32.500 -0.046 0.000 0.741 27 K HN 0.711 nan 8.250 nan 0.000 0.452 28 A N 0.545 123.328 122.820 -0.063 0.000 2.594 28 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 28 A C -1.500 176.054 177.584 -0.050 0.000 1.071 28 A CA -0.658 51.347 52.037 -0.052 0.000 0.685 28 A CB 1.904 20.882 19.000 -0.035 0.000 1.285 28 A HN -0.102 nan 8.150 nan 0.000 0.405 29 V N 1.327 121.209 119.914 -0.052 0.000 2.733 29 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 29 V C -0.264 175.758 176.094 -0.121 0.000 1.084 29 V CA -0.562 61.703 62.300 -0.059 0.000 0.905 29 V CB 1.973 33.792 31.823 -0.006 0.000 1.010 29 V HN 0.930 nan 8.190 nan 0.000 0.424 30 R N 3.076 123.494 120.500 -0.136 0.000 2.343 30 R HA 0.777 5.117 4.340 -0.000 0.000 0.320 30 R C -1.607 174.537 176.300 -0.259 0.000 0.956 30 R CA -0.347 55.639 56.100 -0.191 0.000 0.836 30 R CB 1.815 32.047 30.300 -0.113 0.000 1.151 30 R HN 0.559 nan 8.270 nan 0.000 0.450 31 V N 5.068 124.716 119.914 -0.443 0.000 2.435 31 V HA 0.335 4.455 4.120 -0.000 0.000 0.290 31 V C -0.232 175.648 176.094 -0.357 0.000 1.030 31 V CA -0.815 61.215 62.300 -0.450 0.000 0.881 31 V CB 1.844 33.237 31.823 -0.716 0.000 0.983 31 V HN 0.475 nan 8.190 nan 0.000 0.445 32 V N 6.597 126.247 119.914 -0.440 0.000 2.311 32 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 32 V C -0.085 175.814 176.094 -0.326 0.000 1.022 32 V CA -0.311 61.694 62.300 -0.491 0.000 0.830 32 V CB 1.175 32.344 31.823 -1.090 0.000 1.012 32 V HN 0.614 nan 8.190 nan 0.000 0.452 33 L N 4.610 125.777 121.223 -0.092 0.000 2.264 33 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 33 L C 1.094 177.946 176.870 -0.029 0.000 1.044 33 L CA -0.314 54.517 54.840 -0.014 0.000 0.807 33 L CB 1.326 43.434 42.059 0.081 0.000 1.192 33 L HN 0.717 nan 8.230 nan 0.000 0.425 34 G N 1.343 110.130 108.800 -0.022 0.000 2.365 34 G HA2 0.306 4.266 3.960 -0.000 0.000 0.249 34 G HA3 0.306 4.266 3.960 -0.000 0.000 0.249 34 G C 0.904 175.797 174.900 -0.011 0.000 1.288 34 G CA 0.306 45.397 45.100 -0.015 0.000 0.887 34 G HN 0.876 nan 8.290 nan 0.000 0.524 35 E N 2.376 122.566 120.200 -0.017 0.000 2.147 35 E HA -0.169 4.181 4.350 -0.000 0.000 0.199 35 E C 2.257 178.852 176.600 -0.007 0.000 1.005 35 E CA 1.228 57.621 56.400 -0.011 0.000 0.810 35 E CB -0.326 29.368 29.700 -0.010 0.000 0.736 35 E HN 0.438 nan 8.360 nan 0.000 0.460 36 L N -0.077 121.138 121.223 -0.014 0.000 2.362 36 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 36 L C 1.406 178.276 176.870 -0.000 0.000 1.134 36 L CA 0.828 55.665 54.840 -0.004 0.000 0.807 36 L CB -1.050 40.997 42.059 -0.020 0.000 0.927 36 L HN 0.373 nan 8.230 nan 0.000 0.447 37 Q N 0.465 120.267 119.800 0.004 0.000 2.286 37 Q HA -0.019 4.321 4.340 -0.000 0.000 0.267 37 Q C -0.251 175.746 176.000 -0.006 0.000 1.028 37 Q CA 0.288 56.100 55.803 0.015 0.000 0.901 37 Q CB 0.501 29.264 28.738 0.041 0.000 1.183 37 Q HN 0.016 nan 8.270 nan 0.000 0.392 38 D N 3.013 123.387 120.400 -0.043 0.000 2.801 38 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 38 D C -1.157 175.101 176.300 -0.070 0.000 1.128 38 D CA 0.011 53.969 54.000 -0.070 0.000 1.003 38 D CB -0.064 40.669 40.800 -0.110 0.000 1.110 38 D HN 0.279 nan 8.370 nan 0.000 0.477 39 V N -0.803 119.101 119.914 -0.017 0.000 2.638 39 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 39 V C -0.038 176.038 176.094 -0.030 0.000 1.052 39 V CA -1.513 60.794 62.300 0.012 0.000 0.885 39 V CB 1.541 33.416 31.823 0.087 0.000 0.999 39 V HN 0.145 nan 8.190 nan 0.000 0.424 40 A N 3.353 126.149 122.820 -0.039 0.000 2.395 40 A HA 0.456 4.776 4.320 -0.000 0.000 0.286 40 A C 1.153 178.641 177.584 -0.160 0.000 1.193 40 A CA 0.263 52.252 52.037 -0.080 0.000 0.852 40 A CB -0.013 18.954 19.000 -0.055 0.000 1.118 40 A HN 1.271 nan 8.150 nan 0.000 0.524 41 E N 2.605 122.647 120.200 -0.264 0.000 2.209 41 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 41 E C 0.745 176.989 176.600 -0.593 0.000 0.993 41 E CA 1.539 57.578 56.400 -0.602 0.000 0.819 41 E CB -0.154 29.135 29.700 -0.685 0.000 0.745 41 E HN 0.738 nan 8.360 nan 0.000 0.477 42 D N 1.452 121.677 120.400 -0.291 0.000 2.183 42 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 42 D C 2.034 178.293 176.300 -0.068 0.000 0.969 42 D CA 0.812 54.714 54.000 -0.164 0.000 0.842 42 D CB -0.408 40.335 40.800 -0.095 0.000 0.957 42 D HN 0.419 nan 8.370 nan 0.000 0.484 43 I N 0.394 120.930 120.570 -0.055 0.000 2.286 43 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 43 I C 2.482 178.646 176.117 0.079 0.000 1.104 43 I CA 0.476 61.812 61.300 0.061 0.000 1.397 43 I CB -0.071 37.965 38.000 0.061 0.000 1.072 43 I HN -0.094 nan 8.210 nan 0.000 0.417 44 V N 1.195 121.076 119.914 -0.054 0.000 2.343 44 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 44 V C 2.551 178.633 176.094 -0.020 0.000 1.051 44 V CA 1.916 64.180 62.300 -0.061 0.000 1.036 44 V CB -0.690 31.068 31.823 -0.108 0.000 0.654 44 V HN 0.411 nan 8.190 nan 0.000 0.451 45 K N -0.595 119.771 120.400 -0.057 0.000 2.026 45 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 45 K C 2.170 178.834 176.600 0.106 0.000 1.048 45 K CA 1.944 58.322 56.287 0.153 0.000 0.929 45 K CB -0.300 32.285 32.500 0.141 0.000 0.713 45 K HN 0.398 nan 8.250 nan 0.000 0.439 46 F N 1.378 121.307 119.950 -0.035 0.000 2.095 46 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 46 F C 1.995 177.724 175.800 -0.118 0.000 1.104 46 F CA 1.623 59.611 58.000 -0.020 0.000 1.232 46 F CB -0.598 38.419 39.000 0.030 0.000 0.987 46 F HN 0.091 nan 8.300 nan 0.000 0.475 47 A N 0.610 123.257 122.820 -0.287 0.000 1.877 47 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 47 A C 2.334 179.434 177.584 -0.807 0.000 1.186 47 A CA 1.998 53.500 52.037 -0.892 0.000 0.620 47 A CB -0.892 17.562 19.000 -0.909 0.000 0.822 47 A HN 0.516 nan 8.150 nan 0.000 0.443 48 M N -0.738 118.549 119.600 -0.522 0.000 2.108 48 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 48 M C 2.028 178.018 176.300 -0.516 0.000 1.066 48 M CA 1.892 56.831 55.300 -0.601 0.000 1.107 48 M CB -0.482 31.881 32.600 -0.396 0.000 1.356 48 M HN 0.506 nan 8.290 nan 0.000 0.406 49 E N -0.363 119.684 120.200 -0.255 0.000 2.106 49 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 49 E C 1.997 178.500 176.600 -0.163 0.000 0.984 49 E CA 1.002 57.352 56.400 -0.083 0.000 0.806 49 E CB -0.106 29.570 29.700 -0.040 0.000 0.750 49 E HN 0.376 nan 8.360 nan 0.000 0.458 50 Q N 1.226 120.804 119.800 -0.370 0.000 2.016 50 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 50 Q C 1.999 177.882 176.000 -0.194 0.000 0.978 50 Q CA 1.409 57.032 55.803 -0.299 0.000 0.833 50 Q CB -0.263 28.242 28.738 -0.388 0.000 0.895 50 Q HN 0.276 nan 8.270 nan 0.000 0.427 51 L N -0.547 120.477 121.223 -0.332 0.000 2.362 51 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 51 L C 1.888 178.702 176.870 -0.093 0.000 1.134 51 L CA 0.681 55.370 54.840 -0.253 0.000 0.807 51 L CB -0.350 41.450 42.059 -0.431 0.000 0.927 51 L HN 0.238 nan 8.230 nan 0.000 0.447 52 F N 0.256 120.132 119.950 -0.124 0.000 2.664 52 F HA 0.175 4.702 4.527 -0.000 0.000 0.296 52 F C 1.731 177.495 175.800 -0.060 0.000 1.125 52 F CA -0.687 57.264 58.000 -0.082 0.000 1.444 52 F CB 0.160 39.113 39.000 -0.078 0.000 1.114 52 F HN -0.027 nan 8.300 nan 0.000 0.576 53 A N 0.523 123.412 122.820 0.116 0.000 2.546 53 A HA 0.343 4.662 4.320 -0.000 0.000 0.243 53 A C 1.364 178.979 177.584 0.050 0.000 1.063 53 A CA 0.889 52.961 52.037 0.059 0.000 0.757 53 A CB -0.638 18.378 19.000 0.026 0.000 0.991 53 A HN 0.759 nan 8.150 nan 0.000 0.503 54 G N 1.652 110.472 108.800 0.033 0.000 2.225 54 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 54 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 54 G C 0.714 175.626 174.900 0.020 0.000 0.988 54 G CA 1.244 46.359 45.100 0.024 0.000 0.625 54 G HN 2.111 nan 8.290 nan 0.000 0.527 55 T N -1.211 113.361 114.554 0.031 0.000 2.884 55 T HA 0.646 4.996 4.350 -0.000 0.000 0.277 55 T C 1.983 176.657 174.700 -0.043 0.000 0.976 55 T CA -0.112 61.996 62.100 0.014 0.000 0.956 55 T CB 1.163 70.071 68.868 0.065 0.000 1.113 55 T HN 0.993 nan 8.240 nan 0.000 0.554 56 I N -1.696 118.834 120.570 -0.066 0.000 3.444 56 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 56 I C 1.794 177.804 176.117 -0.179 0.000 1.302 56 I CA 0.376 61.618 61.300 -0.098 0.000 1.368 56 I CB -0.581 37.369 38.000 -0.083 0.000 1.048 56 I HN 0.602 nan 8.210 nan 0.000 0.487 57 A N 0.815 123.460 122.820 -0.292 0.000 2.348 57 A HA 0.150 4.470 4.320 -0.000 0.000 0.224 57 A C 0.935 178.218 177.584 -0.502 0.000 1.227 57 A CA -0.302 51.382 52.037 -0.588 0.000 0.885 57 A CB -0.296 17.927 19.000 -1.294 0.000 0.933 57 A HN 0.543 nan 8.150 nan 0.000 0.506 58 E N -0.062 120.004 120.200 -0.223 0.000 2.529 58 E HA 0.271 4.621 4.350 -0.000 0.000 0.259 58 E C 1.265 177.809 176.600 -0.093 0.000 0.966 58 E CA 0.849 57.197 56.400 -0.086 0.000 0.937 58 E CB 0.021 29.703 29.700 -0.031 0.000 0.923 58 E HN 0.728 nan 8.360 nan 0.000 0.468 59 G N 2.505 111.279 108.800 -0.044 0.000 2.184 59 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 59 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 59 G C 0.291 175.157 174.900 -0.056 0.000 0.975 59 G CA 0.137 45.217 45.100 -0.033 0.000 0.642 59 G HN 0.862 nan 8.290 nan 0.000 0.536 60 A N -0.287 122.463 122.820 -0.117 0.000 2.445 60 A HA 0.590 4.910 4.320 -0.000 0.000 0.242 60 A C 0.455 178.017 177.584 -0.037 0.000 1.075 60 A CA 0.342 52.304 52.037 -0.125 0.000 0.777 60 A CB 0.375 19.214 19.000 -0.269 0.000 1.013 60 A HN 0.399 nan 8.150 nan 0.000 0.493 61 E N 0.959 121.142 120.200 -0.028 0.000 2.223 61 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 61 E C -0.798 175.803 176.600 0.003 0.000 1.046 61 E CA 0.263 56.664 56.400 0.001 0.000 0.857 61 E CB 0.314 30.011 29.700 -0.005 0.000 1.055 61 E HN 0.426 nan 8.360 nan 0.000 0.409 62 I N 3.561 124.152 120.570 0.035 0.000 2.330 62 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 62 I C 0.310 176.414 176.117 -0.023 0.000 1.001 62 I CA -0.482 60.818 61.300 -0.001 0.000 1.193 62 I CB 1.181 39.228 38.000 0.078 0.000 1.345 62 I HN 0.385 nan 8.210 nan 0.000 0.461 63 E N 6.835 126.959 120.200 -0.125 0.000 2.151 63 E HA 0.409 4.759 4.350 -0.000 0.000 0.275 63 E C -1.556 174.900 176.600 -0.240 0.000 0.936 63 E CA -0.619 55.729 56.400 -0.087 0.000 0.777 63 E CB 1.138 30.802 29.700 -0.060 0.000 1.108 63 E HN 0.348 nan 8.360 nan 0.000 0.401 64 F N 3.320 123.260 119.950 -0.018 0.000 2.420 64 F HA 0.375 4.902 4.527 -0.000 0.000 0.342 64 F C -0.235 175.541 175.800 -0.041 0.000 1.113 64 F CA -0.560 57.419 58.000 -0.035 0.000 1.059 64 F CB 1.716 40.700 39.000 -0.027 0.000 1.128 64 F HN 0.173 nan 8.300 nan 0.000 0.475 65 V N 3.254 123.211 119.914 0.072 0.000 2.588 65 V HA 0.287 4.407 4.120 -0.000 0.000 0.304 65 V C -0.554 175.550 176.094 0.016 0.000 1.042 65 V CA -0.962 61.352 62.300 0.023 0.000 0.877 65 V CB 1.873 33.675 31.823 -0.036 0.000 0.996 65 V HN 0.698 nan 8.190 nan 0.000 0.425 66 E N 3.354 123.566 120.200 0.019 0.000 2.197 66 E HA 0.324 4.674 4.350 -0.000 0.000 0.281 66 E C -0.583 176.010 176.600 -0.012 0.000 0.995 66 E CA -0.447 55.956 56.400 0.004 0.000 0.808 66 E CB 1.230 30.937 29.700 0.011 0.000 1.093 66 E HN 0.748 nan 8.360 nan 0.000 0.394 67 E N 4.192 124.377 120.200 -0.025 0.000 2.035 67 E HA 0.063 4.413 4.350 -0.000 0.000 0.271 67 E C -0.789 175.801 176.600 -0.017 0.000 0.953 67 E CA -0.529 55.863 56.400 -0.014 0.000 0.777 67 E CB 0.755 30.452 29.700 -0.005 0.000 1.104 67 E HN 0.389 nan 8.360 nan 0.000 0.408 68 E N 2.607 122.799 120.200 -0.014 0.000 2.404 68 E HA 0.218 4.568 4.350 -0.000 0.000 0.261 68 E C -0.793 175.783 176.600 -0.039 0.000 1.074 68 E CA -0.072 56.318 56.400 -0.017 0.000 0.917 68 E CB 0.946 30.643 29.700 -0.005 0.000 0.965 68 E HN 0.535 nan 8.360 nan 0.000 0.433 69 A N 2.589 125.382 122.820 -0.045 0.000 2.483 69 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 69 A C -0.511 177.017 177.584 -0.094 0.000 1.070 69 A CA 0.170 52.140 52.037 -0.113 0.000 0.770 69 A CB 0.061 19.036 19.000 -0.042 0.000 1.008 69 A HN 0.856 nan 8.150 nan 0.000 0.497 70 V N -0.653 119.120 119.914 -0.234 0.000 2.577 70 V HA 0.703 4.823 4.120 -0.000 0.000 0.294 70 V C -1.212 174.705 176.094 -0.294 0.000 1.052 70 V CA -0.812 61.402 62.300 -0.144 0.000 0.891 70 V CB 0.559 32.323 31.823 -0.099 0.000 1.017 70 V HN 0.593 nan 8.190 nan 0.000 0.436 71 F N 2.499 122.170 119.950 -0.465 0.000 2.425 71 F HA 0.783 5.310 4.527 -0.000 0.000 0.331 71 F C 0.606 176.316 175.800 -0.150 0.000 1.085 71 F CA -0.794 56.926 58.000 -0.466 0.000 1.028 71 F CB 2.147 40.436 39.000 -1.185 0.000 1.177 71 F HN 0.424 nan 8.300 nan 0.000 0.487 72 K N 2.125 122.654 120.400 0.215 0.000 2.613 72 K HA 0.313 4.633 4.320 -0.000 0.000 0.248 72 K C -1.138 175.666 176.600 0.339 0.000 0.959 72 K CA -0.539 55.894 56.287 0.244 0.000 0.855 72 K CB 2.020 34.596 32.500 0.126 0.000 1.143 72 K HN 0.803 nan 8.250 nan 0.000 0.437 73 C N 1.921 121.480 119.300 0.430 0.000 2.689 73 C HA 0.312 4.772 4.460 -0.000 0.000 0.409 73 C C 1.448 176.582 174.990 0.241 0.000 1.293 73 C CA 0.128 59.386 59.018 0.400 0.000 2.136 73 C CB -0.061 27.913 27.740 0.390 0.000 2.719 73 C HN 0.995 nan 8.230 nan 0.000 0.644 74 R N 3.135 123.745 120.500 0.183 0.000 3.179 74 R HA 0.324 4.664 4.340 -0.000 0.000 0.317 74 R C 0.397 176.743 176.300 0.077 0.000 1.331 74 R CA 0.210 56.376 56.100 0.110 0.000 1.184 74 R CB -1.057 29.292 30.300 0.081 0.000 1.408 74 R HN 0.862 nan 8.270 nan 0.000 0.598 75 N N -1.424 117.327 118.700 0.085 0.000 1.938 75 N HA 0.008 4.748 4.740 -0.000 0.000 0.225 75 N C 0.203 175.742 175.510 0.048 0.000 1.400 75 N CA 1.077 54.154 53.050 0.046 0.000 0.772 75 N CB 1.200 39.693 38.487 0.010 0.000 1.124 75 N HN 0.601 nan 8.380 nan 0.000 0.513 76 C N -1.475 117.878 119.300 0.088 0.000 3.897 76 C HA 0.385 4.845 4.460 -0.000 0.000 0.304 76 C C 0.864 175.942 174.990 0.147 0.000 2.314 76 C CA -0.368 58.702 59.018 0.087 0.000 1.559 76 C CB -0.854 26.913 27.740 0.045 0.000 3.163 76 C HN 0.247 nan 8.230 nan 0.000 0.476 77 N N 0.054 118.845 118.700 0.151 0.000 2.758 77 N HA -0.296 4.444 4.740 -0.000 0.000 0.245 77 N C -0.297 175.339 175.510 0.209 0.000 1.059 77 N CA 1.442 54.582 53.050 0.151 0.000 0.900 77 N CB -1.700 36.852 38.487 0.108 0.000 1.145 77 N HN 0.923 nan 8.380 nan 0.000 0.590 78 Y N 2.164 122.527 120.300 0.104 0.000 2.610 78 Y HA 0.191 4.741 4.550 -0.000 0.000 0.332 78 Y C 0.435 176.476 175.900 0.236 0.000 1.201 78 Y CA 0.082 58.255 58.100 0.122 0.000 1.465 78 Y CB 0.518 39.015 38.460 0.062 0.000 1.283 78 Y HN 0.170 nan 8.280 nan 0.000 0.563 79 E N 7.046 127.044 120.200 -0.338 0.000 2.234 79 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 79 E C -1.791 174.676 176.600 -0.222 0.000 0.877 79 E CA -0.817 55.511 56.400 -0.120 0.000 0.758 79 E CB 1.518 31.192 29.700 -0.044 0.000 1.170 79 E HN 0.668 nan 8.360 nan 0.000 0.415 80 W N 2.231 123.358 121.300 -0.289 0.000 2.781 80 W HA 0.475 5.135 4.660 -0.000 0.000 0.333 80 W C -0.707 175.805 176.519 -0.010 0.000 1.047 80 W CA -1.464 55.754 57.345 -0.211 0.000 1.236 80 W CB 0.422 29.753 29.460 -0.214 0.000 1.394 80 W HN 0.558 nan 8.180 nan 0.000 0.466 81 K N 5.506 125.960 120.400 0.090 0.000 2.220 81 K HA 0.228 4.548 4.320 -0.000 0.000 0.283 81 K C 0.118 176.746 176.600 0.047 0.000 1.098 81 K CA -0.505 55.809 56.287 0.045 0.000 0.928 81 K CB 0.457 32.977 32.500 0.033 0.000 1.214 81 K HN 0.762 nan 8.250 nan 0.000 0.442 82 L N 5.820 127.026 121.223 -0.028 0.000 2.776 82 L HA -0.185 4.155 4.340 -0.000 0.000 0.283 82 L C -0.344 176.541 176.870 0.025 0.000 1.194 82 L CA 1.291 56.095 54.840 -0.060 0.000 0.947 82 L CB -0.122 41.878 42.059 -0.097 0.000 1.255 82 L HN 0.902 nan 8.230 nan 0.000 0.481 83 K N 3.650 124.085 120.400 0.059 0.000 3.020 83 K HA 0.092 4.412 4.320 -0.000 0.000 0.183 83 K C -0.591 176.046 176.600 0.062 0.000 1.486 83 K CA -0.541 55.775 56.287 0.048 0.000 0.686 83 K CB -0.370 32.155 32.500 0.043 0.000 1.220 83 K HN 0.641 nan 8.250 nan 0.000 0.440 84 E N 0.040 120.280 120.200 0.067 0.000 2.481 84 E HA 0.075 4.425 4.350 -0.000 0.000 0.263 84 E C 1.351 177.969 176.600 0.030 0.000 0.992 84 E CA 0.283 56.717 56.400 0.057 0.000 0.938 84 E CB 0.831 30.560 29.700 0.049 0.000 0.933 84 E HN 0.296 nan 8.360 nan 0.000 0.453 85 V N 1.514 121.437 119.914 0.016 0.000 2.453 85 V HA -0.063 4.057 4.120 -0.000 0.000 0.247 85 V C 1.319 177.413 176.094 0.000 0.000 1.048 85 V CA 2.575 64.879 62.300 0.006 0.000 1.049 85 V CB -1.252 30.569 31.823 -0.004 0.000 0.672 85 V HN 0.843 nan 8.190 nan 0.000 0.457 109 A N 0.075 122.958 122.820 0.104 0.000 2.342 109 A HA 0.686 5.006 4.320 -0.000 0.000 0.323 109 A C 0.051 177.445 177.584 -0.317 0.000 1.125 109 A CA -0.427 51.619 52.037 0.015 0.000 0.785 109 A CB 1.692 20.676 19.000 -0.026 0.000 1.221 109 A HN 0.438 nan 8.150 nan 0.000 0.463 110 C N 2.486 121.665 119.300 -0.202 0.000 2.775 110 C HA 0.481 4.941 4.460 -0.000 0.000 0.391 110 C C -1.948 172.670 174.990 -0.620 0.000 1.295 110 C CA -0.316 58.416 59.018 -0.477 0.000 2.119 110 C CB -0.025 27.700 27.740 -0.025 0.000 2.705 110 C HN 0.663 nan 8.230 nan 0.000 0.710 111 P HA 0.343 nan 4.420 nan 0.000 0.318 111 P C -0.341 176.406 177.300 -0.921 0.000 1.768 111 P CA 0.045 62.815 63.100 -0.550 0.000 1.403 111 P CB 0.362 31.834 31.700 -0.380 0.000 1.750 112 K N -0.614 119.283 120.400 -0.839 0.000 2.631 112 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 112 K C 1.319 177.695 176.600 -0.374 0.000 1.481 112 K CA 0.953 56.746 56.287 -0.824 0.000 1.087 112 K CB -0.357 31.593 32.500 -0.916 0.000 1.502 112 K HN 0.208 nan 8.250 nan 0.000 0.560 113 C N -2.406 116.735 119.300 -0.265 0.000 2.877 113 C HA 0.742 5.202 4.460 -0.000 0.000 0.273 113 C C 1.606 176.502 174.990 -0.155 0.000 1.717 113 C CA 0.563 59.487 59.018 -0.157 0.000 1.786 113 C CB 0.578 28.261 27.740 -0.095 0.000 1.687 113 C HN 0.489 nan 8.230 nan 0.000 0.748 114 G N 0.348 109.062 108.800 -0.144 0.000 2.456 114 G HA2 0.242 4.202 3.960 -0.000 0.000 0.208 114 G HA3 0.242 4.202 3.960 -0.000 0.000 0.208 114 G C -0.154 174.705 174.900 -0.068 0.000 1.004 114 G CA 0.610 45.633 45.100 -0.128 0.000 0.791 114 G HN 1.018 nan 8.290 nan 0.000 0.537 115 S N -0.408 115.260 115.700 -0.053 0.000 2.903 115 S HA 0.649 5.119 4.470 -0.000 0.000 0.314 115 S C 0.169 174.781 174.600 0.021 0.000 1.177 115 S CA -0.061 58.121 58.200 -0.029 0.000 0.859 115 S CB 0.504 63.619 63.200 -0.142 0.000 1.265 115 S HN 0.780 nan 8.310 nan 0.000 0.584 116 H N 0.176 119.320 119.070 0.123 0.000 2.929 116 H HA 0.368 4.924 4.556 -0.000 0.000 0.358 116 H C 0.014 175.354 175.328 0.020 0.000 1.111 116 H CA 1.192 57.290 56.048 0.083 0.000 1.409 116 H CB -0.856 28.920 29.762 0.024 0.000 1.373 116 H HN 1.058 nan 8.280 nan 0.000 0.610 117 D N 1.131 121.477 120.400 -0.091 0.000 3.992 117 D HA -0.018 4.622 4.640 -0.000 0.000 0.250 117 D C -0.949 175.322 176.300 -0.049 0.000 1.040 117 D CA 0.497 54.407 54.000 -0.149 0.000 1.125 117 D CB -2.610 38.187 40.800 -0.005 0.000 0.900 117 D HN 0.756 nan 8.370 nan 0.000 0.410 118 F N -2.724 117.347 119.950 0.200 0.000 2.563 118 F HA 0.880 5.407 4.527 -0.000 0.000 0.316 118 F C 0.075 175.986 175.800 0.185 0.000 1.076 118 F CA -1.479 56.673 58.000 0.253 0.000 0.921 118 F CB 1.418 40.679 39.000 0.435 0.000 1.209 118 F HN 0.635 nan 8.300 nan 0.000 0.462 119 E N 1.830 122.246 120.200 0.361 0.000 2.089 119 E HA 0.522 4.872 4.350 -0.000 0.000 0.284 119 E C -0.505 176.175 176.600 0.132 0.000 1.023 119 E CA -0.751 55.762 56.400 0.189 0.000 0.819 119 E CB 1.024 30.786 29.700 0.104 0.000 1.076 119 E HN 0.993 nan 8.360 nan 0.000 0.396 120 V N 4.259 124.208 119.914 0.059 0.000 2.557 120 V HA 0.099 4.219 4.120 -0.000 0.000 0.301 120 V C 0.877 176.856 176.094 -0.191 0.000 1.026 120 V CA 0.623 62.777 62.300 -0.242 0.000 1.137 120 V CB 0.649 32.354 31.823 -0.197 0.000 0.917 120 V HN 0.676 nan 8.190 nan 0.000 0.484 121 V N 6.092 125.845 119.914 -0.269 0.000 2.906 121 V HA 0.288 4.408 4.120 -0.000 0.000 0.221 121 V C 0.621 176.629 176.094 -0.142 0.000 1.147 121 V CA 0.270 62.480 62.300 -0.152 0.000 1.235 121 V CB -0.159 31.594 31.823 -0.117 0.000 1.000 121 V HN 0.780 nan 8.190 nan 0.000 0.510 122 K N 0.262 120.568 120.400 -0.155 0.000 2.425 122 K HA 0.615 4.935 4.320 -0.000 0.000 0.259 122 K C 0.097 176.612 176.600 -0.141 0.000 0.978 122 K CA 0.476 56.700 56.287 -0.104 0.000 0.883 122 K CB 1.514 33.979 32.500 -0.058 0.000 1.110 122 K HN 0.551 nan 8.250 nan 0.000 0.436 123 G N 3.013 111.740 108.800 -0.121 0.000 4.180 123 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.166 123 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.166 123 G C -0.237 174.615 174.900 -0.080 0.000 0.816 123 G CA -0.398 44.626 45.100 -0.127 0.000 0.880 123 G HN 0.523 nan 8.290 nan 0.000 0.399 124 R N 0.010 120.471 120.500 -0.065 0.000 2.892 124 R HA 0.785 5.125 4.340 -0.000 0.000 0.265 124 R C 0.249 176.557 176.300 0.012 0.000 1.025 124 R CA -0.305 55.780 56.100 -0.025 0.000 0.982 124 R CB 1.938 32.220 30.300 -0.029 0.000 1.185 124 R HN 1.366 nan 8.270 nan 0.000 0.484 125 G N -0.229 108.590 108.800 0.031 0.000 2.570 125 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 125 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 125 G C -1.464 173.475 174.900 0.065 0.000 1.257 125 G CA -0.475 44.660 45.100 0.059 0.000 0.846 125 G HN 0.577 nan 8.290 nan 0.000 0.627 126 V N 1.021 120.984 119.914 0.081 0.000 2.925 126 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 126 V C -0.333 175.831 176.094 0.117 0.000 1.104 126 V CA -0.179 62.142 62.300 0.035 0.000 0.954 126 V CB 1.793 33.632 31.823 0.027 0.000 1.022 126 V HN 1.888 nan 8.190 nan 0.000 0.427 127 Y N 0.956 121.247 120.300 -0.014 0.000 2.624 127 Y HA 0.812 5.362 4.550 -0.000 0.000 0.334 127 Y C -1.443 174.423 175.900 -0.056 0.000 1.155 127 Y CA -1.448 56.630 58.100 -0.036 0.000 1.046 127 Y CB 1.478 39.914 38.460 -0.039 0.000 1.316 127 Y HN 0.248 nan 8.280 nan 0.000 0.457 128 V N 3.354 123.349 119.914 0.133 0.000 2.333 128 V HA 0.531 4.651 4.120 -0.000 0.000 0.274 128 V C 0.998 177.163 176.094 0.118 0.000 1.028 128 V CA 0.241 62.548 62.300 0.012 0.000 0.851 128 V CB 0.250 32.058 31.823 -0.024 0.000 1.000 128 V HN 1.151 nan 8.190 nan 0.000 0.456 129 A N 4.528 127.387 122.820 0.065 0.000 1.845 129 A HA 0.320 4.640 4.320 -0.000 0.000 0.215 129 A C 1.199 178.799 177.584 0.026 0.000 1.195 129 A CA 1.481 53.595 52.037 0.128 0.000 0.616 129 A CB -0.394 18.637 19.000 0.051 0.000 0.832 129 A HN 1.034 nan 8.150 nan 0.000 0.443 130 G N -1.868 106.916 108.800 -0.027 0.000 2.696 130 G HA2 0.563 4.523 3.960 -0.000 0.000 0.295 130 G HA3 0.563 4.523 3.960 -0.000 0.000 0.295 130 G C -1.270 173.598 174.900 -0.053 0.000 1.398 130 G CA -0.542 44.531 45.100 -0.046 0.000 0.920 130 G HN 0.240 nan 8.290 nan 0.000 0.492 131 I N 1.439 121.981 120.570 -0.047 0.000 2.500 131 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 131 I C -0.828 175.317 176.117 0.048 0.000 1.063 131 I CA -1.024 60.276 61.300 0.000 0.000 1.062 131 I CB 2.370 40.385 38.000 0.026 0.000 1.223 131 I HN 0.018 nan 8.210 nan 0.000 0.435 132 K N 7.748 128.161 120.400 0.022 0.000 2.253 132 K HA 0.583 4.903 4.320 -0.000 0.000 0.277 132 K C -0.468 176.140 176.600 0.013 0.000 1.053 132 K CA -0.373 55.926 56.287 0.019 0.000 0.892 132 K CB 1.817 34.314 32.500 -0.005 0.000 1.102 132 K HN 0.676 nan 8.250 nan 0.000 0.469 133 I N -1.823 118.761 120.570 0.025 0.000 2.863 133 I HA 0.532 4.702 4.170 -0.000 0.000 0.311 133 I C -0.321 175.782 176.117 -0.023 0.000 1.026 133 I CA -0.841 60.453 61.300 -0.009 0.000 1.077 133 I CB 2.155 40.142 38.000 -0.021 0.000 1.262 133 I HN 0.444 nan 8.210 nan 0.000 0.461 134 E N 2.585 122.762 120.200 -0.039 0.000 2.266 134 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 134 E C -1.641 174.933 176.600 -0.044 0.000 0.879 134 E CA -0.946 55.432 56.400 -0.036 0.000 0.762 134 E CB 2.107 31.785 29.700 -0.037 0.000 1.199 134 E HN 0.642 nan 8.360 nan 0.000 0.422 135 K N 2.963 123.340 120.400 -0.038 0.000 2.507 135 K HA 0.171 4.491 4.320 -0.000 0.000 0.252 135 K C -0.931 175.649 176.600 -0.032 0.000 0.943 135 K CA -0.746 55.516 56.287 -0.041 0.000 0.808 135 K CB 1.945 34.419 32.500 -0.043 0.000 1.142 135 K HN 0.507 nan 8.250 nan 0.000 0.426 136 E N 2.490 122.671 120.200 -0.032 0.000 2.223 136 E HA 0.445 4.795 4.350 -0.000 0.000 0.282 136 E C -0.100 176.486 176.600 -0.024 0.000 1.046 136 E CA -0.312 56.072 56.400 -0.026 0.000 0.857 136 E CB 0.707 30.392 29.700 -0.025 0.000 1.055 136 E HN 0.762 nan 8.360 nan 0.000 0.409 137 G N 1.708 110.496 108.800 -0.021 0.000 2.368 137 G HA2 0.454 4.414 3.960 -0.000 0.000 0.302 137 G HA3 0.454 4.414 3.960 -0.000 0.000 0.302 137 G C -0.426 174.464 174.900 -0.017 0.000 1.329 137 G CA -0.300 44.789 45.100 -0.019 0.000 0.935 137 G HN 1.099 nan 8.290 nan 0.000 0.590 138 G N -1.500 107.291 108.800 -0.015 0.000 2.337 138 G HA2 0.596 4.556 3.960 -0.000 0.000 0.310 138 G HA3 0.596 4.556 3.960 -0.000 0.000 0.310 138 G C -0.245 174.648 174.900 -0.012 0.000 1.534 138 G CA 0.766 45.858 45.100 -0.013 0.000 0.982 138 G HN 1.954 nan 8.290 nan 0.000 0.672 139 S N 0.000 115.694 115.700 -0.010 0.000 2.498 139 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 139 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 139 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517