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 1dw9_1_B DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.011 0.000 1.214 3 Q N 4.381 124.187 119.800 0.010 0.000 2.359 3 Q HA 0.664 5.004 4.340 -0.001 0.000 0.274 3 Q C -1.375 174.629 176.000 0.007 0.000 1.074 3 Q CA -0.800 55.007 55.803 0.007 0.000 0.810 3 Q CB 2.386 31.128 28.738 0.007 0.000 1.342 3 Q HN 0.700 nan 8.270 nan 0.000 0.427 4 S N 0.880 116.582 115.700 0.004 0.000 2.569 4 S HA 0.613 5.083 4.470 -0.001 0.000 0.280 4 S C -0.513 174.088 174.600 0.001 0.000 1.111 4 S CA -0.886 57.315 58.200 0.003 0.000 0.887 4 S CB 2.381 65.583 63.200 0.003 0.000 1.095 4 S HN 0.367 nan 8.310 nan 0.000 0.476 5 Q N 1.032 120.831 119.800 -0.001 0.000 2.221 5 Q HA 0.495 4.834 4.340 -0.001 0.000 0.242 5 Q C 0.691 176.689 176.000 -0.004 0.000 0.940 5 Q CA -0.503 55.298 55.803 -0.003 0.000 0.896 5 Q CB 1.630 30.365 28.738 -0.005 0.000 1.226 5 Q HN 0.933 nan 8.270 nan 0.000 0.463 6 I N -2.574 117.994 120.570 -0.005 0.000 4.439 6 I HA 0.354 4.524 4.170 -0.001 0.000 0.331 6 I C 0.055 176.168 176.117 -0.006 0.000 1.345 6 I CA -0.274 61.023 61.300 -0.005 0.000 1.193 6 I CB 0.676 38.674 38.000 -0.004 0.000 1.221 6 I HN 0.227 nan 8.210 nan 0.000 0.429 7 N N 2.282 120.978 118.700 -0.006 0.000 2.399 7 N HA 0.283 5.022 4.740 -0.001 0.000 0.284 7 N C 0.795 176.300 175.510 -0.008 0.000 1.025 7 N CA -0.808 52.238 53.050 -0.007 0.000 0.885 7 N CB 1.693 40.177 38.487 -0.005 0.000 1.339 7 N HN 0.287 nan 8.380 nan 0.000 0.487 8 R N 2.774 123.268 120.500 -0.010 0.000 2.189 8 R HA 0.027 4.367 4.340 -0.001 0.000 0.223 8 R C 0.201 176.495 176.300 -0.010 0.000 1.092 8 R CA 0.771 56.864 56.100 -0.012 0.000 0.989 8 R CB -0.234 30.057 30.300 -0.015 0.000 0.876 8 R HN 0.357 nan 8.270 nan 0.000 0.457 9 N N 1.377 120.072 118.700 -0.008 0.000 2.289 9 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 9 N C 1.645 177.152 175.510 -0.005 0.000 1.016 9 N CA 1.088 54.134 53.050 -0.006 0.000 0.872 9 N CB -0.086 38.398 38.487 -0.005 0.000 0.973 9 N HN 0.262 nan 8.380 nan 0.000 0.433 10 I N 0.974 121.541 120.570 -0.005 0.000 2.202 10 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 10 I C 2.107 178.222 176.117 -0.004 0.000 1.091 10 I CA 1.013 62.311 61.300 -0.004 0.000 1.368 10 I CB -0.766 37.232 38.000 -0.004 0.000 1.058 10 I HN 0.091 nan 8.210 nan 0.000 0.410 11 R N 0.642 121.137 120.500 -0.007 0.000 2.148 11 R HA 0.016 4.356 4.340 -0.001 0.000 0.223 11 R C 2.284 178.579 176.300 -0.009 0.000 1.088 11 R CA 0.733 56.828 56.100 -0.009 0.000 0.985 11 R CB -0.486 29.805 30.300 -0.016 0.000 0.880 11 R HN 0.403 nan 8.270 nan 0.000 0.451 12 L N 0.439 121.657 121.223 -0.009 0.000 2.156 12 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 12 L C 1.699 178.568 176.870 -0.001 0.000 1.095 12 L CA 0.954 55.790 54.840 -0.007 0.000 0.770 12 L CB -0.362 41.691 42.059 -0.008 0.000 0.914 12 L HN 0.008 nan 8.230 nan 0.000 0.439 13 D N 0.205 120.604 120.400 -0.001 0.000 2.144 13 D HA -0.174 4.466 4.640 -0.001 0.000 0.199 13 D C 2.057 178.360 176.300 0.004 0.000 0.984 13 D CA 1.025 55.026 54.000 0.002 0.000 0.834 13 D CB -0.056 40.744 40.800 0.001 0.000 0.955 13 D HN 0.128 nan 8.370 nan 0.000 0.465 14 L N 0.866 122.091 121.223 0.003 0.000 2.083 14 L HA -0.046 4.294 4.340 -0.001 0.000 0.209 14 L C 2.067 178.944 176.870 0.011 0.000 1.083 14 L CA 1.714 56.557 54.840 0.005 0.000 0.752 14 L CB -0.771 41.289 42.059 0.003 0.000 0.899 14 L HN -0.035 nan 8.230 nan 0.000 0.433 15 A N -0.622 122.205 122.820 0.011 0.000 1.908 15 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 15 A C 1.979 179.581 177.584 0.029 0.000 1.181 15 A CA 1.953 54.003 52.037 0.022 0.000 0.627 15 A CB -0.858 18.151 19.000 0.015 0.000 0.818 15 A HN 0.556 nan 8.150 nan 0.000 0.445 16 D N 0.100 120.512 120.400 0.020 0.000 2.117 16 D HA -0.048 4.591 4.640 -0.001 0.000 0.197 16 D C 2.225 178.534 176.300 0.016 0.000 0.987 16 D CA 1.488 55.500 54.000 0.020 0.000 0.829 16 D CB -0.486 40.322 40.800 0.013 0.000 0.961 16 D HN 0.440 nan 8.370 nan 0.000 0.460 17 A N 0.819 123.646 122.820 0.012 0.000 1.902 17 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 17 A C 2.383 179.972 177.584 0.008 0.000 1.181 17 A CA 0.843 52.885 52.037 0.008 0.000 0.623 17 A CB -0.719 18.285 19.000 0.006 0.000 0.818 17 A HN 0.180 nan 8.150 nan 0.000 0.443 18 I N -0.308 120.271 120.570 0.015 0.000 2.226 18 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 18 I C 2.324 178.447 176.117 0.011 0.000 1.100 18 I CA 1.167 62.477 61.300 0.017 0.000 1.374 18 I CB -0.270 37.752 38.000 0.036 0.000 1.057 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 L N -0.305 120.934 121.223 0.027 0.000 2.093 19 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 19 L C 2.511 179.376 176.870 -0.008 0.000 1.085 19 L CA 0.777 55.628 54.840 0.018 0.000 0.755 19 L CB -0.462 41.630 42.059 0.054 0.000 0.904 19 L HN 0.293 nan 8.230 nan 0.000 0.435 20 L N -0.741 120.481 121.223 -0.002 0.000 2.056 20 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 20 L C 2.736 179.595 176.870 -0.019 0.000 1.078 20 L CA 1.855 56.690 54.840 -0.008 0.000 0.749 20 L CB -0.523 41.535 42.059 -0.003 0.000 0.901 20 L HN 0.161 nan 8.230 nan 0.000 0.433 21 S N -0.578 115.112 115.700 -0.018 0.000 2.370 21 S HA -0.301 4.168 4.470 -0.001 0.000 0.226 21 S C 2.238 176.813 174.600 -0.042 0.000 1.033 21 S CA 1.837 60.022 58.200 -0.024 0.000 1.011 21 S CB -0.416 62.774 63.200 -0.018 0.000 0.852 21 S HN 0.554 nan 8.310 nan 0.000 0.457 22 K N 0.510 120.874 120.400 -0.061 0.000 2.032 22 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 22 K C 2.161 178.701 176.600 -0.099 0.000 1.048 22 K CA 1.424 57.647 56.287 -0.107 0.000 0.927 22 K CB -0.583 31.807 32.500 -0.184 0.000 0.712 22 K HN 0.430 nan 8.250 nan 0.000 0.441 23 A N 1.153 123.929 122.820 -0.074 0.000 1.930 23 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 23 A C 1.893 179.452 177.584 -0.042 0.000 1.175 23 A CA 1.442 53.445 52.037 -0.057 0.000 0.627 23 A CB -0.294 18.684 19.000 -0.036 0.000 0.815 23 A HN 0.310 nan 8.150 nan 0.000 0.443 24 K N -0.091 120.288 120.400 -0.035 0.000 2.097 24 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 24 K C 1.551 178.134 176.600 -0.029 0.000 1.049 24 K CA 1.570 57.842 56.287 -0.026 0.000 0.933 24 K CB -0.118 32.370 32.500 -0.021 0.000 0.717 24 K HN 0.411 nan 8.250 nan 0.000 0.442 25 K N 0.528 120.905 120.400 -0.038 0.000 2.444 25 K HA -0.047 4.273 4.320 -0.001 0.000 0.193 25 K C -0.200 176.373 176.600 -0.045 0.000 1.024 25 K CA 0.252 56.516 56.287 -0.038 0.000 1.077 25 K CB 0.201 32.677 32.500 -0.040 0.000 0.833 25 K HN 0.036 nan 8.250 nan 0.000 0.517 26 D N 1.030 121.399 120.400 -0.052 0.000 2.689 26 D HA -0.158 4.482 4.640 -0.001 0.000 0.237 26 D C -1.234 175.024 176.300 -0.070 0.000 1.148 26 D CA 0.416 54.383 54.000 -0.055 0.000 0.656 26 D CB -0.679 40.100 40.800 -0.036 0.000 1.050 26 D HN -0.068 nan 8.370 nan 0.000 0.426 27 L N 0.426 121.587 121.223 -0.102 0.000 2.360 27 L HA 0.565 4.905 4.340 -0.001 0.000 0.271 27 L C 1.038 177.798 176.870 -0.183 0.000 1.057 27 L CA -0.669 54.098 54.840 -0.121 0.000 0.803 27 L CB 1.461 43.443 42.059 -0.129 0.000 1.207 27 L HN 0.259 nan 8.230 nan 0.000 0.445 28 S N 0.057 115.665 115.700 -0.153 0.000 2.651 28 S HA 0.467 4.937 4.470 -0.001 0.000 0.291 28 S C 1.004 175.487 174.600 -0.195 0.000 1.141 28 S CA -0.527 57.574 58.200 -0.165 0.000 1.027 28 S CB 0.650 63.828 63.200 -0.037 0.000 1.043 28 S HN 0.328 nan 8.310 nan 0.000 0.530 29 F N 1.105 121.059 119.950 0.006 0.000 2.161 29 F HA -0.002 4.524 4.527 -0.001 0.000 0.300 29 F C 2.812 178.618 175.800 0.010 0.000 1.089 29 F CA 1.490 59.494 58.000 0.006 0.000 1.282 29 F CB -1.105 37.897 39.000 0.004 0.000 1.010 29 F HN 0.792 nan 8.300 nan 0.000 0.485 30 A N 0.483 123.403 122.820 0.166 0.000 1.908 30 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 30 A C 2.207 179.830 177.584 0.065 0.000 1.181 30 A CA 1.967 54.065 52.037 0.101 0.000 0.627 30 A CB -0.962 18.082 19.000 0.073 0.000 0.818 30 A HN 0.570 nan 8.150 nan 0.000 0.445 31 E N -0.232 119.990 120.200 0.036 0.000 2.152 31 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 31 E C 1.823 178.436 176.600 0.021 0.000 0.983 31 E CA 1.095 57.506 56.400 0.018 0.000 0.818 31 E CB -0.414 29.284 29.700 -0.004 0.000 0.758 31 E HN 0.626 nan 8.360 nan 0.000 0.467 32 I N 1.734 122.320 120.570 0.026 0.000 2.252 32 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 32 I C 2.661 178.818 176.117 0.066 0.000 1.102 32 I CA 1.184 62.508 61.300 0.039 0.000 1.385 32 I CB -0.242 37.785 38.000 0.044 0.000 1.064 32 I HN 0.225 nan 8.210 nan 0.000 0.414 33 A N -0.200 122.674 122.820 0.090 0.000 1.968 33 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 33 A C 1.028 178.648 177.584 0.061 0.000 1.169 33 A CA 0.520 52.609 52.037 0.087 0.000 0.638 33 A CB -0.640 18.422 19.000 0.102 0.000 0.812 33 A HN 0.433 nan 8.150 nan 0.000 0.446 34 D N -1.389 119.041 120.400 0.049 0.000 2.487 34 D HA 0.345 4.985 4.640 -0.001 0.000 0.243 34 D C 1.214 177.531 176.300 0.029 0.000 1.154 34 D CA 1.696 55.717 54.000 0.035 0.000 0.876 34 D CB 0.134 40.950 40.800 0.028 0.000 1.161 34 D HN 0.572 nan 8.370 nan 0.000 0.478 35 G N 2.402 111.217 108.800 0.024 0.000 2.213 35 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.236 35 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.236 35 G C 1.173 176.087 174.900 0.022 0.000 0.991 35 G CA 0.783 45.895 45.100 0.020 0.000 0.629 35 G HN 0.820 nan 8.290 nan 0.000 0.517 36 T N -1.581 112.992 114.554 0.032 0.000 3.043 36 T HA 0.393 4.743 4.350 -0.001 0.000 0.263 36 T C 2.612 177.326 174.700 0.024 0.000 1.094 36 T CA 1.896 64.018 62.100 0.036 0.000 1.127 36 T CB 0.011 68.914 68.868 0.059 0.000 0.905 36 T HN 2.271 nan 8.240 nan 0.000 0.490 37 G N 1.101 109.912 108.800 0.017 0.000 2.179 37 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.260 37 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.260 37 G C -0.098 174.797 174.900 -0.008 0.000 0.977 37 G CA 0.341 45.441 45.100 0.001 0.000 0.641 37 G HN 0.652 nan 8.290 nan 0.000 0.533 38 L N 0.400 121.633 121.223 0.017 0.000 2.334 38 L HA 0.799 5.138 4.340 -0.001 0.000 0.273 38 L C 0.988 177.893 176.870 0.058 0.000 1.013 38 L CA -0.782 54.070 54.840 0.019 0.000 0.816 38 L CB 1.838 43.951 42.059 0.090 0.000 1.278 38 L HN 0.258 nan 8.230 nan 0.000 0.431 39 A N 1.236 124.086 122.820 0.049 0.000 2.498 39 A HA 0.027 4.346 4.320 -0.001 0.000 0.239 39 A C 1.173 178.824 177.584 0.111 0.000 1.068 39 A CA 0.021 52.097 52.037 0.066 0.000 0.766 39 A CB 0.219 19.246 19.000 0.045 0.000 1.003 39 A HN 0.975 nan 8.150 nan 0.000 0.497 40 E N 1.759 122.003 120.200 0.073 0.000 2.085 40 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 40 E C 2.047 178.672 176.600 0.041 0.000 0.994 40 E CA 1.516 57.958 56.400 0.070 0.000 0.801 40 E CB -0.148 29.586 29.700 0.057 0.000 0.743 40 E HN 0.834 nan 8.360 nan 0.000 0.453 41 A N 0.237 123.074 122.820 0.029 0.000 1.972 41 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 41 A C 1.923 179.511 177.584 0.007 0.000 1.169 41 A CA 1.169 53.198 52.037 -0.013 0.000 0.635 41 A CB -0.695 18.297 19.000 -0.012 0.000 0.810 41 A HN 0.492 nan 8.150 nan 0.000 0.446 42 F N 0.417 120.345 119.950 -0.037 0.000 2.128 42 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 42 F C 2.196 177.986 175.800 -0.018 0.000 1.100 42 F CA 1.811 59.797 58.000 -0.023 0.000 1.260 42 F CB -0.173 38.818 39.000 -0.015 0.000 1.009 42 F HN 0.014 nan 8.300 nan 0.000 0.476 43 V N -0.117 119.859 119.914 0.103 0.000 2.407 43 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 43 V C 2.285 178.344 176.094 -0.059 0.000 1.055 43 V CA 2.356 64.679 62.300 0.039 0.000 1.049 43 V CB -1.236 30.663 31.823 0.127 0.000 0.662 43 V HN 0.422 nan 8.190 nan 0.000 0.455 44 T N 0.506 115.009 114.554 -0.085 0.000 2.746 44 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 44 T C 2.083 176.639 174.700 -0.241 0.000 1.039 44 T CA 1.619 63.593 62.100 -0.210 0.000 1.142 44 T CB -0.413 68.197 68.868 -0.430 0.000 0.866 44 T HN 0.573 nan 8.240 nan 0.000 0.444 45 A N 1.385 124.050 122.820 -0.258 0.000 1.933 45 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 45 A C 2.631 180.057 177.584 -0.264 0.000 1.175 45 A CA 1.761 53.643 52.037 -0.259 0.000 0.628 45 A CB -1.043 17.793 19.000 -0.274 0.000 0.814 45 A HN 0.501 nan 8.150 nan 0.000 0.444 46 A N -0.038 122.575 122.820 -0.344 0.000 1.877 46 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 46 A C 2.140 179.653 177.584 -0.119 0.000 1.186 46 A CA 1.478 53.362 52.037 -0.255 0.000 0.620 46 A CB -0.659 18.177 19.000 -0.274 0.000 0.822 46 A HN 0.475 nan 8.150 nan 0.000 0.443 47 L N -0.655 120.528 121.223 -0.067 0.000 2.079 47 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 47 L C 1.847 178.713 176.870 -0.006 0.000 1.081 47 L CA 0.967 55.811 54.840 0.006 0.000 0.752 47 L CB -0.496 41.624 42.059 0.103 0.000 0.896 47 L HN 0.361 nan 8.230 nan 0.000 0.433 48 L N -0.401 120.792 121.223 -0.050 0.000 2.627 48 L HA 0.168 4.508 4.340 -0.001 0.000 0.232 48 L C 1.334 178.169 176.870 -0.058 0.000 1.150 48 L CA 0.489 55.300 54.840 -0.049 0.000 0.917 48 L CB -0.403 41.602 42.059 -0.089 0.000 1.104 48 L HN 0.491 nan 8.230 nan 0.000 0.445 49 G N -0.368 108.393 108.800 -0.065 0.000 2.159 49 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.227 49 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.227 49 G C 0.740 175.596 174.900 -0.074 0.000 0.986 49 G CA -0.096 44.970 45.100 -0.057 0.000 0.651 49 G HN 0.344 nan 8.290 nan 0.000 0.523 50 Q N -0.707 119.028 119.800 -0.109 0.000 2.189 50 Q HA 0.278 4.618 4.340 -0.001 0.000 0.223 50 Q C 0.705 176.622 176.000 -0.138 0.000 0.828 50 Q CA 0.628 56.367 55.803 -0.107 0.000 0.967 50 Q CB 0.904 29.576 28.738 -0.109 0.000 1.139 50 Q HN 0.633 nan 8.270 nan 0.000 0.497 51 Q N -0.526 119.154 119.800 -0.200 0.000 2.501 51 Q HA 0.721 5.061 4.340 -0.001 0.000 0.288 51 Q C -1.317 174.590 176.000 -0.155 0.000 1.051 51 Q CA -0.672 54.984 55.803 -0.246 0.000 0.788 51 Q CB 2.109 30.424 28.738 -0.706 0.000 1.469 51 Q HN 0.047 nan 8.270 nan 0.000 0.416 52 A N 1.492 124.292 122.820 -0.032 0.000 2.304 52 A HA 0.676 4.995 4.320 -0.001 0.000 0.323 52 A C -0.481 177.173 177.584 0.118 0.000 1.195 52 A CA -0.519 51.537 52.037 0.032 0.000 0.826 52 A CB 0.395 19.433 19.000 0.064 0.000 1.184 52 A HN 0.579 nan 8.150 nan 0.000 0.496 53 L N 3.305 124.579 121.223 0.084 0.000 2.371 53 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 53 L C -1.920 175.020 176.870 0.116 0.000 1.124 53 L CA -1.787 53.144 54.840 0.150 0.000 0.816 53 L CB 0.899 43.015 42.059 0.095 0.000 1.129 53 L HN 0.473 nan 8.230 nan 0.000 0.448 54 P HA -0.005 nan 4.420 nan 0.000 0.269 54 P C 0.093 177.424 177.300 0.052 0.000 1.217 54 P CA -0.100 63.040 63.100 0.066 0.000 0.783 54 P CB 0.670 32.398 31.700 0.048 0.000 0.898 55 A N 1.721 124.562 122.820 0.035 0.000 1.908 55 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 55 A C 1.733 179.334 177.584 0.027 0.000 1.181 55 A CA 2.030 54.084 52.037 0.028 0.000 0.627 55 A CB -1.336 17.676 19.000 0.020 0.000 0.818 55 A HN 0.491 nan 8.150 nan 0.000 0.445 56 D N -0.081 120.334 120.400 0.025 0.000 2.144 56 D HA -0.031 4.608 4.640 -0.001 0.000 0.199 56 D C 2.203 178.520 176.300 0.029 0.000 0.984 56 D CA 1.479 55.492 54.000 0.023 0.000 0.834 56 D CB -0.390 40.421 40.800 0.017 0.000 0.955 56 D HN 0.434 nan 8.370 nan 0.000 0.465 57 A N 0.852 123.696 122.820 0.041 0.000 1.898 57 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 57 A C 2.291 179.905 177.584 0.049 0.000 1.181 57 A CA 1.972 54.041 52.037 0.053 0.000 0.620 57 A CB -0.651 18.398 19.000 0.080 0.000 0.819 57 A HN 0.223 nan 8.150 nan 0.000 0.442 58 A N -0.286 122.562 122.820 0.046 0.000 1.933 58 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 58 A C 2.246 179.847 177.584 0.028 0.000 1.175 58 A CA 1.462 53.521 52.037 0.037 0.000 0.628 58 A CB -0.430 18.590 19.000 0.033 0.000 0.814 58 A HN 0.530 nan 8.150 nan 0.000 0.444 59 R N -1.379 119.136 120.500 0.025 0.000 2.092 59 R HA -0.047 4.293 4.340 -0.001 0.000 0.231 59 R C 2.025 178.336 176.300 0.019 0.000 1.119 59 R CA 1.155 57.267 56.100 0.019 0.000 0.970 59 R CB -0.442 29.867 30.300 0.016 0.000 0.864 59 R HN 0.450 nan 8.270 nan 0.000 0.440 60 L N 0.706 121.943 121.223 0.023 0.000 1.994 60 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 60 L C 2.380 179.264 176.870 0.022 0.000 1.071 60 L CA 1.645 56.498 54.840 0.022 0.000 0.745 60 L CB -0.529 41.545 42.059 0.026 0.000 0.892 60 L HN 0.073 nan 8.230 nan 0.000 0.431 61 V N -2.957 116.975 119.914 0.029 0.000 2.548 61 V HA 0.013 4.133 4.120 -0.001 0.000 0.249 61 V C 2.278 178.384 176.094 0.019 0.000 1.055 61 V CA 1.504 63.821 62.300 0.029 0.000 1.065 61 V CB -1.767 30.081 31.823 0.042 0.000 0.681 61 V HN 0.397 nan 8.190 nan 0.000 0.462 62 G N 0.200 109.011 108.800 0.018 0.000 2.418 62 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.217 62 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.217 62 G C 1.749 176.653 174.900 0.008 0.000 1.158 62 G CA 1.242 46.350 45.100 0.013 0.000 0.771 62 G HN 0.884 nan 8.290 nan 0.000 0.545 63 A N 0.790 123.615 122.820 0.008 0.000 1.902 63 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 63 A C 2.296 179.881 177.584 0.002 0.000 1.181 63 A CA 1.926 53.966 52.037 0.005 0.000 0.623 63 A CB -0.335 18.668 19.000 0.006 0.000 0.818 63 A HN 0.380 nan 8.150 nan 0.000 0.443 64 K N -0.785 119.616 120.400 0.002 0.000 2.148 64 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 64 K C 1.072 177.665 176.600 -0.010 0.000 1.050 64 K CA 1.079 57.363 56.287 -0.004 0.000 0.942 64 K CB -0.192 32.306 32.500 -0.002 0.000 0.724 64 K HN 0.457 nan 8.250 nan 0.000 0.446 65 L N 0.528 121.747 121.223 -0.007 0.000 2.728 65 L HA 0.083 4.422 4.340 -0.001 0.000 0.238 65 L C -0.627 176.238 176.870 -0.008 0.000 1.143 65 L CA -0.195 54.638 54.840 -0.012 0.000 0.937 65 L CB 0.197 42.251 42.059 -0.008 0.000 1.225 65 L HN 0.095 nan 8.230 nan 0.000 0.507 66 D N 1.282 121.679 120.400 -0.005 0.000 2.689 66 D HA -0.170 4.470 4.640 -0.001 0.000 0.237 66 D C -0.170 176.129 176.300 -0.001 0.000 1.148 66 D CA 0.913 54.911 54.000 -0.003 0.000 0.656 66 D CB -1.058 39.739 40.800 -0.005 0.000 1.050 66 D HN 0.215 nan 8.370 nan 0.000 0.426 67 L N 0.453 121.677 121.223 0.002 0.000 2.399 67 L HA 0.300 4.639 4.340 -0.001 0.000 0.266 67 L C 1.325 178.197 176.870 0.003 0.000 1.114 67 L CA -0.859 53.983 54.840 0.003 0.000 0.804 67 L CB 0.655 42.718 42.059 0.006 0.000 1.146 67 L HN 0.014 nan 8.230 nan 0.000 0.451 68 D N 0.105 120.507 120.400 0.003 0.000 2.433 68 D HA 0.032 4.672 4.640 -0.001 0.000 0.255 68 D C 0.597 176.900 176.300 0.004 0.000 1.226 68 D CA -0.443 53.559 54.000 0.003 0.000 1.015 68 D CB 0.669 41.470 40.800 0.002 0.000 1.091 68 D HN 0.324 nan 8.370 nan 0.000 0.527 69 E N -0.451 119.751 120.200 0.004 0.000 2.106 69 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 69 E C 1.271 177.874 176.600 0.005 0.000 0.984 69 E CA 0.886 57.289 56.400 0.005 0.000 0.806 69 E CB -0.216 29.487 29.700 0.005 0.000 0.750 69 E HN 0.479 nan 8.360 nan 0.000 0.458 70 D N 0.046 120.448 120.400 0.004 0.000 2.144 70 D HA -0.052 4.588 4.640 -0.001 0.000 0.200 70 D C 1.944 178.247 176.300 0.005 0.000 0.978 70 D CA 0.814 54.817 54.000 0.004 0.000 0.833 70 D CB -0.103 40.699 40.800 0.003 0.000 0.961 70 D HN -0.016 nan 8.370 nan 0.000 0.470 71 S N 0.055 115.758 115.700 0.005 0.000 2.371 71 S HA -0.016 4.454 4.470 -0.001 0.000 0.224 71 S C 2.164 176.769 174.600 0.008 0.000 1.029 71 S CA 0.291 58.495 58.200 0.006 0.000 0.978 71 S CB -0.023 63.181 63.200 0.006 0.000 0.833 71 S HN 0.249 nan 8.310 nan 0.000 0.466 72 I N 1.195 121.770 120.570 0.009 0.000 2.208 72 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 72 I C 2.292 178.416 176.117 0.012 0.000 1.097 72 I CA 0.810 62.117 61.300 0.012 0.000 1.363 72 I CB -0.301 37.706 38.000 0.011 0.000 1.051 72 I HN 0.229 nan 8.210 nan 0.000 0.413 73 L N 0.620 121.849 121.223 0.010 0.000 2.042 73 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 73 L C 2.282 179.157 176.870 0.009 0.000 1.076 73 L CA 1.844 56.690 54.840 0.010 0.000 0.749 73 L CB -0.489 41.575 42.059 0.007 0.000 0.893 73 L HN 0.151 nan 8.230 nan 0.000 0.432 74 L N -1.373 119.854 121.223 0.007 0.000 2.191 74 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 74 L C 2.355 179.228 176.870 0.004 0.000 1.103 74 L CA 0.848 55.690 54.840 0.004 0.000 0.769 74 L CB -0.366 41.694 42.059 0.002 0.000 0.908 74 L HN 0.315 nan 8.230 nan 0.000 0.438 75 L N -0.948 120.279 121.223 0.007 0.000 2.362 75 L HA -0.121 4.218 4.340 -0.001 0.000 0.219 75 L C 1.253 178.131 176.870 0.013 0.000 1.134 75 L CA 0.507 55.351 54.840 0.006 0.000 0.807 75 L CB -0.185 41.881 42.059 0.012 0.000 0.927 75 L HN 0.380 nan 8.230 nan 0.000 0.447 79 P HA 0.233 nan 4.420 nan 0.000 0.276 79 P C -0.495 176.796 177.300 -0.014 0.000 1.244 79 P CA -0.605 62.486 63.100 -0.016 0.000 0.801 79 P CB 1.559 33.241 31.700 -0.030 0.000 1.006 80 L N 3.427 124.642 121.223 -0.015 0.000 2.334 80 L HA 0.213 4.553 4.340 -0.001 0.000 0.286 80 L C 0.567 177.424 176.870 -0.020 0.000 1.108 80 L CA -0.093 54.738 54.840 -0.015 0.000 0.875 80 L CB -0.917 41.135 42.059 -0.012 0.000 1.246 80 L HN 0.408 nan 8.230 nan 0.000 0.439 81 R N 3.155 123.642 120.500 -0.023 0.000 2.615 81 R HA 0.620 4.960 4.340 -0.001 0.000 0.270 81 R C 0.039 176.321 176.300 -0.030 0.000 1.081 81 R CA 0.049 56.130 56.100 -0.031 0.000 1.154 81 R CB 0.901 31.182 30.300 -0.033 0.000 1.063 81 R HN 0.855 nan 8.270 nan 0.000 0.519 82 G N 0.188 108.968 108.800 -0.034 0.000 2.588 82 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.239 82 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.239 82 G C 0.117 174.999 174.900 -0.031 0.000 1.275 82 G CA -0.477 44.605 45.100 -0.032 0.000 1.181 82 G HN 0.839 nan 8.290 nan 0.000 0.595 83 C N 1.484 120.762 119.300 -0.036 0.000 2.673 83 C HA 0.581 5.041 4.460 -0.001 0.000 0.264 83 C C 1.245 176.220 174.990 -0.025 0.000 1.304 83 C CA -0.494 58.504 59.018 -0.034 0.000 1.727 83 C CB -1.262 26.450 27.740 -0.046 0.000 1.932 83 C HN 0.587 nan 8.230 nan 0.000 0.563 84 I N 2.785 123.341 120.570 -0.023 0.000 2.371 84 I HA 0.170 4.340 4.170 -0.001 0.000 0.290 84 I C 1.358 177.464 176.117 -0.019 0.000 1.028 84 I CA 0.228 61.516 61.300 -0.020 0.000 1.345 84 I CB 0.838 38.823 38.000 -0.025 0.000 1.407 84 I HN 0.175 nan 8.210 nan 0.000 0.501 85 D N 4.116 124.507 120.400 -0.015 0.000 2.103 85 D HA -0.247 4.393 4.640 -0.001 0.000 0.190 85 D C 0.587 176.877 176.300 -0.018 0.000 0.997 85 D CA 1.764 55.756 54.000 -0.014 0.000 0.833 85 D CB 0.239 41.033 40.800 -0.010 0.000 0.961 85 D HN 0.575 nan 8.370 nan 0.000 0.447 86 D N -1.710 118.676 120.400 -0.023 0.000 2.621 86 D HA 0.267 4.906 4.640 -0.001 0.000 0.274 86 D C 0.046 176.322 176.300 -0.039 0.000 1.215 86 D CA -0.313 53.672 54.000 -0.025 0.000 0.810 86 D CB -0.114 40.673 40.800 -0.021 0.000 1.248 86 D HN 0.219 nan 8.370 nan 0.000 0.517 87 R N 0.134 120.609 120.500 -0.041 0.000 1.706 87 R HA -0.205 4.134 4.340 -0.001 0.000 0.091 87 R C 0.115 176.345 176.300 -0.116 0.000 0.932 87 R CA 1.567 57.636 56.100 -0.052 0.000 1.944 87 R CB -1.230 29.048 30.300 -0.036 0.000 0.506 87 R HN 0.330 nan 8.270 nan 0.000 0.707 88 I N 2.562 123.036 120.570 -0.159 0.000 2.404 88 I HA 0.340 4.510 4.170 -0.001 0.000 0.293 88 I C -2.085 173.941 176.117 -0.152 0.000 0.992 88 I CA -2.946 58.165 61.300 -0.316 0.000 1.149 88 I CB 0.839 38.642 38.000 -0.328 0.000 1.315 88 I HN -0.061 nan 8.210 nan 0.000 0.446 89 P HA 0.187 nan 4.420 nan 0.000 0.271 89 P C 0.836 178.191 177.300 0.090 0.000 1.218 89 P CA -0.069 63.048 63.100 0.029 0.000 0.780 89 P CB 0.532 32.286 31.700 0.089 0.000 0.901 90 T N -2.663 111.920 114.554 0.048 0.000 3.037 90 T HA 0.049 4.398 4.350 -0.001 0.000 0.252 90 T C 0.464 175.191 174.700 0.046 0.000 1.073 90 T CA 0.086 62.200 62.100 0.023 0.000 1.091 90 T CB -0.478 68.388 68.868 -0.004 0.000 0.935 90 T HN 0.327 nan 8.240 nan 0.000 0.488 91 D N 2.457 122.903 120.400 0.077 0.000 2.351 91 D HA 0.259 4.899 4.640 -0.001 0.000 0.251 91 D C -1.550 174.829 176.300 0.131 0.000 1.137 91 D CA -2.073 51.976 54.000 0.081 0.000 0.879 91 D CB 1.513 42.361 40.800 0.079 0.000 1.181 91 D HN -0.075 nan 8.370 nan 0.000 0.448 92 P HA -0.083 nan 4.420 nan 0.000 0.215 92 P C 0.124 177.526 177.300 0.170 0.000 1.153 92 P CA 0.977 64.157 63.100 0.133 0.000 0.853 92 P CB -0.016 31.728 31.700 0.073 0.000 0.788 96 R N 0.695 121.239 120.500 0.073 0.000 2.127 96 R HA -0.064 4.275 4.340 -0.001 0.000 0.238 96 R C 1.577 177.704 176.300 -0.288 0.000 1.134 96 R CA 1.795 57.819 56.100 -0.127 0.000 0.975 96 R CB -1.146 29.017 30.300 -0.228 0.000 0.865 96 R HN 0.404 nan 8.270 nan 0.000 0.447 97 F N -0.636 119.300 119.950 -0.023 0.000 2.186 97 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 97 F C 2.312 178.071 175.800 -0.068 0.000 1.090 97 F CA 0.865 58.850 58.000 -0.026 0.000 1.307 97 F CB -0.784 38.218 39.000 0.003 0.000 1.019 97 F HN 0.021 nan 8.300 nan 0.000 0.489 98 Y N 1.214 121.448 120.300 -0.110 0.000 2.181 98 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 98 Y C 1.619 177.336 175.900 -0.305 0.000 1.146 98 Y CA 1.318 59.272 58.100 -0.244 0.000 1.164 98 Y CB -0.582 37.643 38.460 -0.392 0.000 0.982 98 Y HN 0.114 nan 8.280 nan 0.000 0.515 102 Q N 0.150 119.721 119.800 -0.382 0.000 2.170 102 Q HA 0.002 4.342 4.340 -0.001 0.000 0.203 102 Q C 1.885 177.768 176.000 -0.196 0.000 0.976 102 Q CA 2.076 57.703 55.803 -0.294 0.000 0.858 102 Q CB 0.141 28.699 28.738 -0.299 0.000 0.907 102 Q HN 0.509 nan 8.270 nan 0.000 0.433 103 V N -1.331 118.458 119.914 -0.209 0.000 2.575 103 V HA -0.116 4.003 4.120 -0.001 0.000 0.242 103 V C 0.970 176.806 176.094 -0.429 0.000 1.045 103 V CA 1.131 63.228 62.300 -0.337 0.000 1.065 103 V CB -0.229 31.340 31.823 -0.424 0.000 0.717 103 V HN 0.216 nan 8.190 nan 0.000 0.467 104 Y N 0.499 120.755 120.300 -0.073 0.000 2.531 104 Y HA 0.419 4.968 4.550 -0.001 0.000 0.249 104 Y C 2.111 177.979 175.900 -0.054 0.000 1.168 104 Y CA 0.047 58.116 58.100 -0.052 0.000 1.226 104 Y CB -0.065 38.370 38.460 -0.042 0.000 1.177 104 Y HN 0.171 nan 8.280 nan 0.000 0.527 105 G N 0.118 108.934 108.800 0.028 0.000 2.418 105 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.217 105 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.217 105 G C 1.767 176.671 174.900 0.007 0.000 1.158 105 G CA 1.837 46.938 45.100 0.001 0.000 0.771 105 G HN 0.424 nan 8.290 nan 0.000 0.545 106 T N -1.863 112.693 114.554 0.003 0.000 2.904 106 T HA -0.050 4.299 4.350 -0.001 0.000 0.267 106 T C 2.308 177.026 174.700 0.030 0.000 1.059 106 T CA 1.839 63.947 62.100 0.012 0.000 1.137 106 T CB -0.526 68.346 68.868 0.005 0.000 0.879 106 T HN 0.142 nan 8.240 nan 0.000 0.467 107 T N 2.339 116.928 114.554 0.059 0.000 2.777 107 T HA 0.154 4.504 4.350 -0.001 0.000 0.266 107 T C 1.885 176.620 174.700 0.058 0.000 1.040 107 T CA 0.929 63.081 62.100 0.087 0.000 1.141 107 T CB -0.493 68.492 68.868 0.194 0.000 0.868 107 T HN 0.268 nan 8.240 nan 0.000 0.444 108 L N 0.819 122.072 121.223 0.051 0.000 2.042 108 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 108 L C 2.692 179.529 176.870 -0.054 0.000 1.076 108 L CA 1.473 56.316 54.840 0.005 0.000 0.749 108 L CB -0.449 41.613 42.059 0.004 0.000 0.893 108 L HN 0.219 nan 8.230 nan 0.000 0.432 109 K N 0.235 120.595 120.400 -0.066 0.000 2.026 109 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 109 K C 2.136 178.618 176.600 -0.196 0.000 1.048 109 K CA 1.452 57.636 56.287 -0.172 0.000 0.929 109 K CB -0.122 32.345 32.500 -0.054 0.000 0.713 109 K HN 0.265 nan 8.250 nan 0.000 0.439 110 A N 1.361 124.165 122.820 -0.026 0.000 1.877 110 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 110 A C 2.143 179.744 177.584 0.028 0.000 1.186 110 A CA 1.378 53.440 52.037 0.042 0.000 0.620 110 A CB -0.619 18.414 19.000 0.055 0.000 0.822 110 A HN 0.338 nan 8.150 nan 0.000 0.443 111 L N -0.671 120.559 121.223 0.012 0.000 2.156 111 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 111 L C 2.486 179.391 176.870 0.059 0.000 1.095 111 L CA 0.637 55.496 54.840 0.031 0.000 0.770 111 L CB -0.554 41.523 42.059 0.031 0.000 0.914 111 L HN 0.229 nan 8.230 nan 0.000 0.439 112 V N -0.459 119.461 119.914 0.010 0.000 2.295 112 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 112 V C 2.596 178.762 176.094 0.120 0.000 1.049 112 V CA 1.753 64.098 62.300 0.075 0.000 1.024 112 V CB -0.718 31.015 31.823 -0.151 0.000 0.648 112 V HN 0.450 nan 8.190 nan 0.000 0.447 113 H N -0.165 118.974 119.070 0.115 0.000 2.352 113 H HA -0.186 4.370 4.556 -0.001 0.000 0.299 113 H C 2.332 177.693 175.328 0.055 0.000 1.097 113 H CA 2.024 58.127 56.048 0.092 0.000 1.311 113 H CB -0.227 29.578 29.762 0.072 0.000 1.377 113 H HN 0.603 nan 8.280 nan 0.000 0.504 114 E N 1.099 121.384 120.200 0.141 0.000 2.072 114 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 114 E C 1.807 178.393 176.600 -0.024 0.000 0.982 114 E CA 0.923 57.355 56.400 0.053 0.000 0.803 114 E CB 0.217 29.937 29.700 0.034 0.000 0.755 114 E HN 0.369 nan 8.360 nan 0.000 0.453 115 K N -1.042 119.318 120.400 -0.067 0.000 2.186 115 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 115 K C 1.486 177.776 176.600 -0.516 0.000 1.052 115 K CA 0.948 57.050 56.287 -0.308 0.000 0.965 115 K CB 0.137 32.374 32.500 -0.439 0.000 0.746 115 K HN 0.145 nan 8.250 nan 0.000 0.457 116 F N -0.444 119.351 119.950 -0.259 0.000 2.532 116 F HA 0.276 4.803 4.527 -0.000 0.000 0.278 116 F C 1.179 176.727 175.800 -0.419 0.000 0.975 116 F CA 0.455 58.106 58.000 -0.581 0.000 1.292 116 F CB 0.711 38.986 39.000 -1.209 0.000 1.112 116 F HN 0.108 nan 8.300 nan 0.000 0.703 117 G N -0.196 108.654 108.800 0.082 0.000 2.346 117 G HA2 0.018 3.977 3.960 -0.001 0.000 0.294 117 G HA3 0.018 3.977 3.960 -0.001 0.000 0.294 117 G C -1.897 173.247 174.900 0.406 0.000 1.294 117 G CA -0.950 44.288 45.100 0.229 0.000 0.962 117 G HN -0.007 nan 8.290 nan 0.000 0.508 118 D N 0.347 120.903 120.400 0.260 0.000 2.399 118 D HA 0.585 5.225 4.640 -0.001 0.000 0.241 118 D C 0.939 177.441 176.300 0.337 0.000 1.133 118 D CA 2.281 56.377 54.000 0.160 0.000 0.890 118 D CB 0.907 41.712 40.800 0.008 0.000 1.201 118 D HN 1.883 nan 8.370 nan 0.000 0.432 119 G N 1.203 110.206 108.800 0.337 0.000 2.270 119 G HA2 0.165 4.125 3.960 -0.001 0.000 0.268 119 G HA3 0.165 4.125 3.960 -0.001 0.000 0.268 119 G C -0.941 174.106 174.900 0.245 0.000 1.312 119 G CA -0.221 45.009 45.100 0.217 0.000 1.050 119 G HN 0.861 nan 8.290 nan 0.000 0.474 120 I N -2.417 118.218 120.570 0.108 0.000 3.074 120 I HA 0.810 4.979 4.170 -0.001 0.000 0.310 120 I C -0.618 175.511 176.117 0.021 0.000 1.153 120 I CA -1.611 59.719 61.300 0.051 0.000 0.993 120 I CB 2.123 40.122 38.000 -0.002 0.000 1.237 120 I HN 0.448 nan 8.210 nan 0.000 0.443 121 I N 2.435 122.975 120.570 -0.050 0.000 2.331 121 I HA 0.253 4.423 4.170 -0.001 0.000 0.292 121 I C 0.663 176.750 176.117 -0.050 0.000 0.998 121 I CA 0.029 61.281 61.300 -0.080 0.000 1.267 121 I CB 1.207 39.133 38.000 -0.124 0.000 1.386 121 I HN 0.720 nan 8.210 nan 0.000 0.476 122 S N 4.261 119.950 115.700 -0.019 0.000 2.564 122 S HA 0.366 4.836 4.470 -0.001 0.000 0.278 122 S C 0.970 175.541 174.600 -0.049 0.000 1.333 122 S CA -0.134 58.054 58.200 -0.020 0.000 1.048 122 S CB 0.859 64.071 63.200 0.021 0.000 0.900 122 S HN 0.740 nan 8.310 nan 0.000 0.505 123 A N 4.994 127.710 122.820 -0.172 0.000 2.308 123 A HA 0.290 4.610 4.320 -0.001 0.000 0.217 123 A C 1.243 178.728 177.584 -0.166 0.000 1.216 123 A CA -0.041 51.748 52.037 -0.414 0.000 0.864 123 A CB -0.161 18.601 19.000 -0.397 0.000 0.902 123 A HN 0.766 nan 8.150 nan 0.000 0.499 124 I N -1.041 119.533 120.570 0.007 0.000 3.366 124 I HA 0.078 4.248 4.170 -0.001 0.000 0.267 124 I C 0.408 176.603 176.117 0.131 0.000 1.149 124 I CA 0.525 61.864 61.300 0.066 0.000 1.436 124 I CB -0.789 37.223 38.000 0.021 0.000 1.379 124 I HN 0.268 nan 8.210 nan 0.000 0.460 125 N N 2.139 120.905 118.700 0.110 0.000 2.968 125 N HA 0.083 4.823 4.740 -0.001 0.000 0.271 125 N C -1.431 174.184 175.510 0.176 0.000 1.174 125 N CA 0.073 53.186 53.050 0.104 0.000 1.096 125 N CB -0.398 38.122 38.487 0.055 0.000 1.403 125 N HN 0.041 nan 8.380 nan 0.000 0.522 126 F N 2.060 122.008 119.950 -0.002 0.000 2.650 126 F HA 0.457 4.984 4.527 -0.000 0.000 0.310 126 F C -1.600 174.205 175.800 0.008 0.000 1.112 126 F CA -0.846 57.153 58.000 -0.001 0.000 0.986 126 F CB 1.154 40.152 39.000 -0.004 0.000 1.285 126 F HN 0.240 nan 8.300 nan 0.000 0.440 127 K N 6.002 125.829 120.400 -0.955 0.000 2.536 127 K HA 0.820 5.140 4.320 -0.001 0.000 0.269 127 K C -2.288 173.700 176.600 -1.020 0.000 0.965 127 K CA -1.051 54.795 56.287 -0.735 0.000 0.860 127 K CB 2.936 35.246 32.500 -0.318 0.000 1.423 127 K HN 0.914 nan 8.250 nan 0.000 0.438 128 L N 0.265 121.177 121.223 -0.519 0.000 2.393 128 L HA 0.671 5.011 4.340 -0.001 0.000 0.260 128 L C -1.976 174.809 176.870 -0.142 0.000 1.002 128 L CA -0.409 54.246 54.840 -0.308 0.000 0.818 128 L CB 2.387 44.370 42.059 -0.127 0.000 1.369 128 L HN 1.048 nan 8.230 nan 0.000 0.412 129 D N 1.787 122.130 120.400 -0.095 0.000 2.583 129 D HA 0.462 5.102 4.640 -0.001 0.000 0.248 129 D C -1.629 174.656 176.300 -0.024 0.000 1.209 129 D CA -0.461 53.508 54.000 -0.051 0.000 0.848 129 D CB 2.728 43.499 40.800 -0.048 0.000 1.431 129 D HN 0.437 nan 8.370 nan 0.000 0.436 130 V N 1.067 120.975 119.914 -0.010 0.000 2.407 130 V HA 0.409 4.528 4.120 -0.001 0.000 0.291 130 V C -0.258 175.847 176.094 0.018 0.000 1.018 130 V CA -0.661 61.647 62.300 0.012 0.000 0.842 130 V CB 1.449 33.279 31.823 0.013 0.000 0.996 130 V HN 0.414 nan 8.190 nan 0.000 0.426 131 K N 3.412 123.826 120.400 0.024 0.000 2.318 131 K HA 0.516 4.836 4.320 -0.001 0.000 0.249 131 K C -0.641 175.976 176.600 0.028 0.000 0.942 131 K CA -0.845 55.455 56.287 0.022 0.000 0.808 131 K CB 2.915 35.423 32.500 0.014 0.000 1.189 131 K HN 0.618 nan 8.250 nan 0.000 0.428 132 K N 1.960 122.376 120.400 0.027 0.000 2.183 132 K HA 0.403 4.723 4.320 -0.001 0.000 0.274 132 K C -1.040 175.573 176.600 0.021 0.000 1.009 132 K CA -0.487 55.817 56.287 0.027 0.000 0.888 132 K CB 1.013 33.530 32.500 0.029 0.000 1.078 132 K HN 0.244 nan 8.250 nan 0.000 0.459 133 V N 2.742 122.668 119.914 0.019 0.000 2.789 133 V HA 0.430 4.550 4.120 -0.001 0.000 0.311 133 V C -0.365 175.737 176.094 0.013 0.000 1.073 133 V CA -1.158 61.150 62.300 0.014 0.000 0.921 133 V CB 1.654 33.484 31.823 0.012 0.000 1.009 133 V HN 1.009 nan 8.190 nan 0.000 0.426 134 A N 2.457 125.284 122.820 0.011 0.000 2.511 134 A HA 0.306 4.625 4.320 -0.001 0.000 0.242 134 A C 0.058 177.648 177.584 0.009 0.000 1.069 134 A CA 0.150 52.193 52.037 0.010 0.000 0.763 134 A CB 0.030 19.035 19.000 0.009 0.000 1.001 134 A HN 0.839 nan 8.150 nan 0.000 0.498 135 D N 2.620 123.026 120.400 0.009 0.000 2.277 135 D HA 0.317 4.957 4.640 -0.001 0.000 0.249 135 D C -1.673 174.631 176.300 0.006 0.000 1.134 135 D CA -1.753 52.252 54.000 0.007 0.000 0.863 135 D CB 1.446 42.250 40.800 0.008 0.000 1.143 135 D HN 0.155 nan 8.370 nan 0.000 0.458 136 P HA -0.042 nan 4.420 nan 0.000 0.222 136 P C 0.357 177.660 177.300 0.005 0.000 1.147 136 P CA 0.894 63.997 63.100 0.004 0.000 0.790 136 P CB 0.324 32.026 31.700 0.003 0.000 0.780 137 E N -0.739 119.464 120.200 0.005 0.000 2.489 137 E HA 0.324 4.674 4.350 -0.001 0.000 0.193 137 E C 0.562 177.165 176.600 0.006 0.000 1.057 137 E CA 0.009 56.412 56.400 0.005 0.000 0.866 137 E CB -0.054 29.649 29.700 0.005 0.000 0.916 137 E HN 0.133 nan 8.360 nan 0.000 0.500 138 G N -0.127 108.676 108.800 0.006 0.000 2.640 138 G HA2 0.253 4.213 3.960 -0.001 0.000 0.686 138 G HA3 0.253 4.213 3.960 -0.001 0.000 0.686 138 G C 0.140 175.045 174.900 0.008 0.000 1.229 138 G CA -0.638 44.466 45.100 0.007 0.000 0.796 138 G HN 0.538 nan 8.290 nan 0.000 0.654 139 G N 0.329 109.134 108.800 0.009 0.000 2.660 139 G HA2 0.324 4.284 3.960 -0.001 0.000 0.215 139 G HA3 0.324 4.284 3.960 -0.001 0.000 0.215 139 G C -0.344 174.563 174.900 0.012 0.000 1.345 139 G CA 0.577 45.684 45.100 0.011 0.000 0.877 139 G HN 1.549 nan 8.290 nan 0.000 0.549 140 E N -0.326 119.883 120.200 0.014 0.000 2.343 140 E HA 0.680 5.030 4.350 -0.001 0.000 0.270 140 E C -0.101 176.509 176.600 0.018 0.000 0.895 140 E CA -0.903 55.507 56.400 0.017 0.000 0.767 140 E CB 2.038 31.751 29.700 0.021 0.000 1.248 140 E HN 0.599 nan 8.360 nan 0.000 0.440 141 R N 0.491 121.002 120.500 0.018 0.000 2.807 141 R HA 0.739 5.079 4.340 -0.001 0.000 0.276 141 R C -1.117 175.200 176.300 0.028 0.000 0.979 141 R CA -1.037 55.074 56.100 0.019 0.000 0.928 141 R CB 1.992 32.300 30.300 0.013 0.000 1.191 141 R HN 0.490 nan 8.270 nan 0.000 0.471 142 A N 1.710 124.552 122.820 0.036 0.000 2.292 142 A HA 0.533 4.853 4.320 -0.001 0.000 0.319 142 A C -0.546 177.067 177.584 0.048 0.000 1.206 142 A CA -0.600 51.468 52.037 0.052 0.000 0.835 142 A CB 1.171 20.223 19.000 0.086 0.000 1.164 142 A HN 0.388 nan 8.150 nan 0.000 0.505 143 V N 4.527 124.466 119.914 0.043 0.000 2.334 143 V HA 0.319 4.439 4.120 -0.001 0.000 0.281 143 V C -0.362 175.760 176.094 0.046 0.000 1.016 143 V CA -0.011 62.311 62.300 0.037 0.000 0.832 143 V CB 0.733 32.568 31.823 0.020 0.000 0.999 143 V HN 0.729 nan 8.190 nan 0.000 0.439 144 I N 4.020 124.631 120.570 0.068 0.000 2.354 144 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 144 I C 0.214 176.359 176.117 0.047 0.000 0.989 144 I CA -0.044 61.298 61.300 0.071 0.000 1.188 144 I CB 1.938 40.025 38.000 0.145 0.000 1.342 144 I HN 0.451 nan 8.210 nan 0.000 0.457 145 T N 7.435 121.995 114.554 0.011 0.000 2.772 145 T HA 0.536 4.885 4.350 -0.001 0.000 0.288 145 T C -0.209 174.470 174.700 -0.035 0.000 0.994 145 T CA -0.462 61.634 62.100 -0.008 0.000 0.951 145 T CB 0.653 69.504 68.868 -0.029 0.000 0.933 145 T HN 0.264 nan 8.240 nan 0.000 0.447 146 L N 3.640 124.871 121.223 0.014 0.000 2.282 146 L HA 0.587 4.927 4.340 -0.001 0.000 0.288 146 L C -0.113 176.752 176.870 -0.008 0.000 1.033 146 L CA -0.743 54.127 54.840 0.051 0.000 0.807 146 L CB 0.989 43.199 42.059 0.252 0.000 1.209 146 L HN 0.528 nan 8.230 nan 0.000 0.423 147 D N 2.887 123.166 120.400 -0.202 0.000 2.402 147 D HA 0.517 5.157 4.640 -0.001 0.000 0.252 147 D C -0.518 175.743 176.300 -0.066 0.000 1.294 147 D CA -0.139 53.794 54.000 -0.112 0.000 0.948 147 D CB 1.716 42.421 40.800 -0.157 0.000 1.202 147 D HN 0.597 nan 8.370 nan 0.000 0.561 148 G N 1.963 110.828 108.800 0.110 0.000 2.519 148 G HA2 0.476 4.436 3.960 -0.001 0.000 0.307 148 G HA3 0.476 4.436 3.960 -0.001 0.000 0.307 148 G C -0.690 174.262 174.900 0.088 0.000 1.266 148 G CA -0.853 44.374 45.100 0.211 0.000 0.970 148 G HN 0.320 nan 8.290 nan 0.000 0.481 149 K N 0.129 120.577 120.400 0.082 0.000 2.295 149 K HA 0.294 4.614 4.320 -0.001 0.000 0.270 149 K C -0.728 175.892 176.600 0.033 0.000 1.011 149 K CA -0.536 55.786 56.287 0.059 0.000 0.953 149 K CB 0.414 32.940 32.500 0.043 0.000 0.956 149 K HN 0.431 nan 8.250 nan 0.000 0.477 150 Y N 5.114 125.354 120.300 -0.100 0.000 2.359 150 Y HA 0.319 4.869 4.550 -0.001 0.000 0.334 150 Y C -1.106 174.771 175.900 -0.039 0.000 1.058 150 Y CA -0.560 57.443 58.100 -0.161 0.000 1.244 150 Y CB 0.346 38.713 38.460 -0.155 0.000 1.187 150 Y HN 0.402 nan 8.280 nan 0.000 0.510 151 L N 9.914 130.827 121.223 -0.516 0.000 2.319 151 L HA 0.457 4.797 4.340 -0.001 0.000 0.281 151 L C -2.404 174.028 176.870 -0.729 0.000 1.005 151 L CA -2.169 52.365 54.840 -0.510 0.000 0.828 151 L CB 1.751 43.676 42.059 -0.223 0.000 1.227 151 L HN 0.526 nan 8.230 nan 0.000 0.415 152 P HA 0.140 nan 4.420 nan 0.000 0.278 152 P C -0.529 176.689 177.300 -0.137 0.000 1.238 152 P CA -0.308 62.518 63.100 -0.456 0.000 0.794 152 P CB 1.169 32.741 31.700 -0.214 0.000 0.955 153 T N 3.623 118.171 114.554 -0.011 0.000 2.762 153 T HA 0.258 4.608 4.350 -0.001 0.000 0.303 153 T C 0.180 174.915 174.700 0.058 0.000 0.977 153 T CA -0.240 61.882 62.100 0.037 0.000 0.961 153 T CB 0.066 68.967 68.868 0.055 0.000 0.944 153 T HN 0.249 nan 8.240 nan 0.000 0.481 154 K N 3.194 123.634 120.400 0.067 0.000 2.221 154 K HA 0.601 4.920 4.320 -0.001 0.000 0.243 154 K C -2.317 174.341 176.600 0.097 0.000 0.968 154 K CA -2.021 54.310 56.287 0.073 0.000 0.846 154 K CB 0.730 33.271 32.500 0.069 0.000 1.141 154 K HN 0.298 nan 8.250 nan 0.000 0.434 155 P HA 0.120 nan 4.420 nan 0.000 0.272 155 P C -1.043 176.306 177.300 0.082 0.000 1.223 155 P CA -0.180 62.915 63.100 -0.009 0.000 0.784 155 P CB 0.255 31.927 31.700 -0.046 0.000 0.923 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574