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 1dwk_1_H 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 4.515 124.321 119.800 0.009 0.000 2.356 3 Q HA 0.657 5.003 4.340 0.010 0.000 0.270 3 Q C -1.227 174.777 176.000 0.007 0.000 1.058 3 Q CA -0.733 55.074 55.803 0.007 0.000 0.802 3 Q CB 2.373 31.115 28.738 0.006 0.000 1.303 3 Q HN 0.704 nan 8.270 nan 0.000 0.444 4 S N 1.086 116.788 115.700 0.004 0.000 2.599 4 S HA 0.651 5.126 4.470 0.010 0.000 0.287 4 S C -0.481 174.119 174.600 0.001 0.000 1.105 4 S CA -0.867 57.335 58.200 0.003 0.000 0.899 4 S CB 2.435 65.636 63.200 0.003 0.000 1.100 4 S HN 0.372 nan 8.310 nan 0.000 0.482 5 Q N 0.764 120.563 119.800 -0.001 0.000 2.215 5 Q HA 0.525 4.870 4.340 0.010 0.000 0.256 5 Q C 0.507 176.504 176.000 -0.004 0.000 0.972 5 Q CA -0.583 55.218 55.803 -0.003 0.000 0.889 5 Q CB 1.788 30.523 28.738 -0.005 0.000 1.281 5 Q HN 0.931 nan 8.270 nan 0.000 0.456 6 I N -2.578 117.989 120.570 -0.004 0.000 4.338 6 I HA 0.369 4.544 4.170 0.010 0.000 0.329 6 I C 0.031 176.145 176.117 -0.006 0.000 1.378 6 I CA -0.282 61.016 61.300 -0.005 0.000 1.170 6 I CB 0.705 38.702 38.000 -0.004 0.000 1.206 6 I HN 0.206 nan 8.210 nan 0.000 0.432 7 N N 2.495 121.191 118.700 -0.006 0.000 2.442 7 N HA 0.278 5.024 4.740 0.010 0.000 0.274 7 N C 0.903 176.408 175.510 -0.008 0.000 1.002 7 N CA -0.756 52.291 53.050 -0.006 0.000 0.910 7 N CB 1.567 40.051 38.487 -0.005 0.000 1.244 7 N HN 0.325 nan 8.380 nan 0.000 0.492 8 R N 2.756 123.250 120.500 -0.009 0.000 2.193 8 R HA -0.001 4.345 4.340 0.010 0.000 0.229 8 R C 0.236 176.530 176.300 -0.010 0.000 1.110 8 R CA 0.861 56.954 56.100 -0.012 0.000 0.988 8 R CB -0.227 30.065 30.300 -0.014 0.000 0.871 8 R HN 0.332 nan 8.270 nan 0.000 0.458 9 N N 1.177 119.873 118.700 -0.008 0.000 2.364 9 N HA -0.080 4.666 4.740 0.010 0.000 0.183 9 N C 1.576 177.083 175.510 -0.005 0.000 1.022 9 N CA 0.922 53.968 53.050 -0.006 0.000 0.883 9 N CB -0.065 38.419 38.487 -0.005 0.000 0.965 9 N HN 0.255 nan 8.380 nan 0.000 0.438 10 I N 0.874 121.441 120.570 -0.005 0.000 2.202 10 I HA -0.159 4.017 4.170 0.010 0.000 0.242 10 I C 2.078 178.192 176.117 -0.004 0.000 1.091 10 I CA 1.091 62.388 61.300 -0.004 0.000 1.368 10 I CB -0.700 37.298 38.000 -0.004 0.000 1.058 10 I HN 0.094 nan 8.210 nan 0.000 0.410 11 R N 0.527 121.022 120.500 -0.007 0.000 2.153 11 R HA 0.051 4.397 4.340 0.010 0.000 0.218 11 R C 2.269 178.564 176.300 -0.009 0.000 1.072 11 R CA 0.630 56.724 56.100 -0.009 0.000 0.990 11 R CB -0.460 29.831 30.300 -0.016 0.000 0.889 11 R HN 0.398 nan 8.270 nan 0.000 0.452 12 L N 0.489 121.707 121.223 -0.009 0.000 2.109 12 L HA -0.135 4.211 4.340 0.010 0.000 0.207 12 L C 1.677 178.547 176.870 -0.001 0.000 1.086 12 L CA 0.995 55.831 54.840 -0.006 0.000 0.760 12 L CB -0.408 41.647 42.059 -0.008 0.000 0.910 12 L HN 0.011 nan 8.230 nan 0.000 0.437 13 D N 0.308 120.707 120.400 -0.001 0.000 2.123 13 D HA -0.200 4.446 4.640 0.010 0.000 0.196 13 D C 2.056 178.358 176.300 0.004 0.000 0.992 13 D CA 1.094 55.095 54.000 0.002 0.000 0.833 13 D CB -0.149 40.652 40.800 0.001 0.000 0.954 13 D HN 0.119 nan 8.370 nan 0.000 0.455 14 L N 0.860 122.085 121.223 0.003 0.000 2.042 14 L HA -0.110 4.236 4.340 0.010 0.000 0.210 14 L C 2.089 178.965 176.870 0.010 0.000 1.076 14 L CA 1.880 56.723 54.840 0.005 0.000 0.749 14 L CB -0.813 41.248 42.059 0.003 0.000 0.893 14 L HN -0.012 nan 8.230 nan 0.000 0.432 15 A N -0.740 122.086 122.820 0.010 0.000 1.908 15 A HA -0.232 4.093 4.320 0.010 0.000 0.218 15 A C 2.001 179.603 177.584 0.029 0.000 1.181 15 A CA 1.937 53.987 52.037 0.022 0.000 0.627 15 A CB -0.859 18.150 19.000 0.014 0.000 0.818 15 A HN 0.571 nan 8.150 nan 0.000 0.445 16 D N 0.136 120.548 120.400 0.020 0.000 2.117 16 D HA -0.076 4.570 4.640 0.010 0.000 0.197 16 D C 2.245 178.555 176.300 0.017 0.000 0.987 16 D CA 1.551 55.563 54.000 0.020 0.000 0.829 16 D CB -0.477 40.331 40.800 0.014 0.000 0.961 16 D HN 0.442 nan 8.370 nan 0.000 0.460 17 A N 0.886 123.713 122.820 0.012 0.000 1.902 17 A HA -0.130 4.196 4.320 0.010 0.000 0.217 17 A C 2.396 179.985 177.584 0.008 0.000 1.181 17 A CA 0.818 52.860 52.037 0.008 0.000 0.623 17 A CB -0.732 18.271 19.000 0.005 0.000 0.818 17 A HN 0.169 nan 8.150 nan 0.000 0.443 18 I N -0.233 120.346 120.570 0.015 0.000 2.208 18 I HA -0.280 3.896 4.170 0.010 0.000 0.245 18 I C 2.343 178.465 176.117 0.009 0.000 1.097 18 I CA 1.190 62.499 61.300 0.016 0.000 1.363 18 I CB -0.265 37.756 38.000 0.035 0.000 1.051 18 I HN 0.309 nan 8.210 nan 0.000 0.413 19 L N -0.425 120.814 121.223 0.026 0.000 2.093 19 L HA -0.210 4.136 4.340 0.010 0.000 0.208 19 L C 2.528 179.393 176.870 -0.008 0.000 1.085 19 L CA 0.784 55.635 54.840 0.019 0.000 0.755 19 L CB -0.501 41.592 42.059 0.057 0.000 0.904 19 L HN 0.286 nan 8.230 nan 0.000 0.435 20 L N -0.552 120.670 121.223 -0.002 0.000 2.046 20 L HA -0.200 4.145 4.340 0.010 0.000 0.208 20 L C 2.771 179.629 176.870 -0.019 0.000 1.077 20 L CA 1.940 56.775 54.840 -0.009 0.000 0.747 20 L CB -0.589 41.468 42.059 -0.003 0.000 0.896 20 L HN 0.177 nan 8.230 nan 0.000 0.432 21 S N -0.651 115.037 115.700 -0.019 0.000 2.356 21 S HA -0.302 4.174 4.470 0.010 0.000 0.223 21 S C 2.233 176.807 174.600 -0.044 0.000 1.032 21 S CA 1.827 60.012 58.200 -0.026 0.000 1.005 21 S CB -0.400 62.789 63.200 -0.019 0.000 0.867 21 S HN 0.545 nan 8.310 nan 0.000 0.449 22 K N 0.552 120.913 120.400 -0.065 0.000 2.074 22 K HA -0.107 4.218 4.320 0.010 0.000 0.209 22 K C 2.124 178.661 176.600 -0.105 0.000 1.048 22 K CA 1.471 57.689 56.287 -0.115 0.000 0.926 22 K CB -0.590 31.794 32.500 -0.193 0.000 0.713 22 K HN 0.420 nan 8.250 nan 0.000 0.444 23 A N 1.154 123.927 122.820 -0.078 0.000 1.897 23 A HA -0.121 4.205 4.320 0.010 0.000 0.215 23 A C 1.903 179.461 177.584 -0.044 0.000 1.181 23 A CA 1.548 53.549 52.037 -0.060 0.000 0.620 23 A CB -0.344 18.634 19.000 -0.038 0.000 0.821 23 A HN 0.324 nan 8.150 nan 0.000 0.443 24 K N -0.039 120.340 120.400 -0.035 0.000 2.103 24 K HA -0.136 4.190 4.320 0.010 0.000 0.207 24 K C 1.664 178.245 176.600 -0.030 0.000 1.048 24 K CA 1.682 57.953 56.287 -0.027 0.000 0.930 24 K CB -0.142 32.346 32.500 -0.021 0.000 0.716 24 K HN 0.408 nan 8.250 nan 0.000 0.444 25 K N 0.559 120.935 120.400 -0.039 0.000 2.459 25 K HA -0.061 4.265 4.320 0.010 0.000 0.193 25 K C -0.132 176.441 176.600 -0.046 0.000 1.030 25 K CA 0.373 56.636 56.287 -0.039 0.000 1.026 25 K CB 0.135 32.610 32.500 -0.042 0.000 0.809 25 K HN 0.051 nan 8.250 nan 0.000 0.504 26 D N 0.797 121.165 120.400 -0.054 0.000 2.689 26 D HA -0.163 4.483 4.640 0.010 0.000 0.237 26 D C -1.234 175.024 176.300 -0.069 0.000 1.148 26 D CA 0.395 54.361 54.000 -0.056 0.000 0.656 26 D CB -0.666 40.112 40.800 -0.037 0.000 1.050 26 D HN -0.077 nan 8.370 nan 0.000 0.426 27 L N 0.456 121.617 121.223 -0.104 0.000 2.375 27 L HA 0.589 4.935 4.340 0.010 0.000 0.268 27 L C 0.987 177.744 176.870 -0.189 0.000 1.058 27 L CA -0.663 54.105 54.840 -0.122 0.000 0.803 27 L CB 1.466 43.448 42.059 -0.127 0.000 1.212 27 L HN 0.275 nan 8.230 nan 0.000 0.451 28 S N 0.104 115.712 115.700 -0.154 0.000 2.654 28 S HA 0.433 4.909 4.470 0.010 0.000 0.283 28 S C 1.027 175.505 174.600 -0.203 0.000 1.180 28 S CA -0.458 57.642 58.200 -0.167 0.000 1.021 28 S CB 0.595 63.772 63.200 -0.038 0.000 1.018 28 S HN 0.327 nan 8.310 nan 0.000 0.532 29 F N 1.052 121.005 119.950 0.005 0.000 2.171 29 F HA 0.035 4.563 4.527 0.003 0.000 0.300 29 F C 2.803 178.608 175.800 0.008 0.000 1.090 29 F CA 1.356 59.359 58.000 0.004 0.000 1.293 29 F CB -1.102 37.899 39.000 0.002 0.000 1.013 29 F HN 0.786 nan 8.300 nan 0.000 0.486 30 A N 0.646 123.570 122.820 0.174 0.000 1.883 30 A HA -0.260 4.066 4.320 0.010 0.000 0.217 30 A C 2.225 179.848 177.584 0.065 0.000 1.186 30 A CA 1.999 54.098 52.037 0.102 0.000 0.624 30 A CB -0.986 18.058 19.000 0.074 0.000 0.822 30 A HN 0.567 nan 8.150 nan 0.000 0.444 31 E N -0.254 119.967 120.200 0.036 0.000 2.150 31 E HA -0.133 4.222 4.350 0.010 0.000 0.193 31 E C 1.858 178.470 176.600 0.020 0.000 0.985 31 E CA 1.254 57.664 56.400 0.016 0.000 0.814 31 E CB -0.426 29.269 29.700 -0.008 0.000 0.752 31 E HN 0.632 nan 8.360 nan 0.000 0.466 32 I N 1.572 122.158 120.570 0.026 0.000 2.315 32 I HA -0.172 4.003 4.170 0.010 0.000 0.248 32 I C 2.596 178.750 176.117 0.062 0.000 1.117 32 I CA 1.117 62.438 61.300 0.036 0.000 1.404 32 I CB -0.178 37.846 38.000 0.039 0.000 1.071 32 I HN 0.220 nan 8.210 nan 0.000 0.419 33 A N -0.487 122.383 122.820 0.084 0.000 2.067 33 A HA -0.123 4.203 4.320 0.010 0.000 0.217 33 A C 0.907 178.526 177.584 0.059 0.000 1.156 33 A CA 0.267 52.354 52.037 0.083 0.000 0.683 33 A CB -0.545 18.514 19.000 0.098 0.000 0.808 33 A HN 0.358 nan 8.150 nan 0.000 0.455 34 D N -0.922 119.506 120.400 0.047 0.000 2.531 34 D HA 0.341 4.986 4.640 0.010 0.000 0.239 34 D C 1.272 177.589 176.300 0.028 0.000 1.144 34 D CA 1.862 55.882 54.000 0.033 0.000 0.869 34 D CB 0.100 40.915 40.800 0.025 0.000 1.160 34 D HN 0.534 nan 8.370 nan 0.000 0.484 35 G N 2.488 111.302 108.800 0.024 0.000 2.176 35 G HA2 -0.294 3.672 3.960 0.010 0.000 0.232 35 G HA3 -0.294 3.672 3.960 0.010 0.000 0.232 35 G C 1.209 176.122 174.900 0.021 0.000 0.986 35 G CA 0.423 45.534 45.100 0.019 0.000 0.643 35 G HN 0.584 nan 8.290 nan 0.000 0.522 36 T N 0.007 114.579 114.554 0.029 0.000 3.057 36 T HA 0.402 4.758 4.350 0.010 0.000 0.254 36 T C 2.144 176.859 174.700 0.026 0.000 1.094 36 T CA 2.103 64.225 62.100 0.036 0.000 1.088 36 T CB -0.463 68.439 68.868 0.056 0.000 0.934 36 T HN 2.022 nan 8.240 nan 0.000 0.497 37 G N 1.223 110.033 108.800 0.017 0.000 2.155 37 G HA2 -0.225 3.741 3.960 0.010 0.000 0.257 37 G HA3 -0.225 3.741 3.960 0.010 0.000 0.257 37 G C -0.000 174.897 174.900 -0.005 0.000 0.983 37 G CA 0.499 45.600 45.100 0.003 0.000 0.676 37 G HN 0.540 nan 8.290 nan 0.000 0.528 38 L N -0.163 121.072 121.223 0.020 0.000 2.333 38 L HA 0.811 5.156 4.340 0.010 0.000 0.269 38 L C 0.930 177.837 176.870 0.061 0.000 1.010 38 L CA -0.866 53.989 54.840 0.024 0.000 0.818 38 L CB 1.873 43.980 42.059 0.081 0.000 1.306 38 L HN 0.232 nan 8.230 nan 0.000 0.430 39 A N 0.895 123.749 122.820 0.056 0.000 2.498 39 A HA 0.101 4.427 4.320 0.010 0.000 0.239 39 A C 1.215 178.860 177.584 0.101 0.000 1.068 39 A CA 0.020 52.095 52.037 0.064 0.000 0.766 39 A CB 0.120 19.144 19.000 0.040 0.000 1.003 39 A HN 0.976 nan 8.150 nan 0.000 0.497 40 E N 2.406 122.645 120.200 0.066 0.000 2.118 40 E HA -0.197 4.159 4.350 0.010 0.000 0.195 40 E C 1.698 178.315 176.600 0.029 0.000 0.992 40 E CA 1.504 57.941 56.400 0.062 0.000 0.804 40 E CB -0.345 29.389 29.700 0.057 0.000 0.741 40 E HN 0.676 nan 8.360 nan 0.000 0.458 41 A N 0.749 123.583 122.820 0.023 0.000 1.930 41 A HA -0.095 4.231 4.320 0.010 0.000 0.217 41 A C 1.966 179.552 177.584 0.002 0.000 1.175 41 A CA 1.163 53.190 52.037 -0.017 0.000 0.627 41 A CB -0.758 18.235 19.000 -0.011 0.000 0.815 41 A HN 0.436 nan 8.150 nan 0.000 0.443 42 F N 0.426 120.353 119.950 -0.039 0.000 2.128 42 F HA -0.090 4.444 4.527 0.012 0.000 0.295 42 F C 2.220 178.010 175.800 -0.017 0.000 1.100 42 F CA 1.808 59.794 58.000 -0.024 0.000 1.260 42 F CB -0.168 38.822 39.000 -0.017 0.000 1.009 42 F HN 0.017 nan 8.300 nan 0.000 0.476 43 V N -0.157 119.811 119.914 0.091 0.000 2.343 43 V HA -0.308 3.817 4.120 0.010 0.000 0.247 43 V C 2.302 178.361 176.094 -0.057 0.000 1.051 43 V CA 2.384 64.700 62.300 0.027 0.000 1.036 43 V CB -1.194 30.699 31.823 0.117 0.000 0.654 43 V HN 0.419 nan 8.190 nan 0.000 0.451 44 T N 0.473 114.981 114.554 -0.076 0.000 2.708 44 T HA -0.161 4.194 4.350 0.010 0.000 0.266 44 T C 2.079 176.648 174.700 -0.217 0.000 1.037 44 T CA 1.659 63.652 62.100 -0.179 0.000 1.146 44 T CB -0.443 68.195 68.868 -0.383 0.000 0.865 44 T HN 0.575 nan 8.240 nan 0.000 0.435 45 A N 1.365 124.038 122.820 -0.244 0.000 1.933 45 A HA 0.138 4.464 4.320 0.010 0.000 0.218 45 A C 2.620 180.052 177.584 -0.253 0.000 1.175 45 A CA 1.835 53.723 52.037 -0.247 0.000 0.628 45 A CB -1.030 17.811 19.000 -0.265 0.000 0.814 45 A HN 0.510 nan 8.150 nan 0.000 0.444 46 A N -0.062 122.561 122.820 -0.328 0.000 1.902 46 A HA -0.039 4.287 4.320 0.010 0.000 0.217 46 A C 2.132 179.647 177.584 -0.115 0.000 1.181 46 A CA 1.445 53.335 52.037 -0.245 0.000 0.623 46 A CB -0.628 18.221 19.000 -0.252 0.000 0.818 46 A HN 0.481 nan 8.150 nan 0.000 0.443 47 L N -0.748 120.436 121.223 -0.064 0.000 2.079 47 L HA -0.141 4.205 4.340 0.010 0.000 0.210 47 L C 1.784 178.650 176.870 -0.005 0.000 1.081 47 L CA 0.928 55.772 54.840 0.006 0.000 0.752 47 L CB -0.496 41.625 42.059 0.103 0.000 0.896 47 L HN 0.341 nan 8.230 nan 0.000 0.433 48 L N -0.288 120.907 121.223 -0.047 0.000 2.629 48 L HA 0.197 4.542 4.340 0.010 0.000 0.230 48 L C 1.241 178.077 176.870 -0.057 0.000 1.151 48 L CA 0.426 55.238 54.840 -0.046 0.000 0.924 48 L CB -0.276 41.731 42.059 -0.086 0.000 1.137 48 L HN 0.487 nan 8.230 nan 0.000 0.457 49 G N -0.234 108.528 108.800 -0.064 0.000 2.141 49 G HA2 -0.222 3.744 3.960 0.010 0.000 0.231 49 G HA3 -0.222 3.744 3.960 0.010 0.000 0.231 49 G C 0.674 175.531 174.900 -0.072 0.000 0.984 49 G CA -0.121 44.946 45.100 -0.056 0.000 0.660 49 G HN 0.350 nan 8.290 nan 0.000 0.525 50 Q N -0.717 119.020 119.800 -0.106 0.000 2.189 50 Q HA 0.274 4.620 4.340 0.010 0.000 0.223 50 Q C 0.685 176.601 176.000 -0.140 0.000 0.828 50 Q CA 0.585 56.325 55.803 -0.106 0.000 0.967 50 Q CB 0.937 29.611 28.738 -0.107 0.000 1.139 50 Q HN 0.650 nan 8.270 nan 0.000 0.497 51 Q N -0.490 119.190 119.800 -0.199 0.000 2.511 51 Q HA 0.722 5.067 4.340 0.010 0.000 0.289 51 Q C -1.293 174.614 176.000 -0.155 0.000 1.021 51 Q CA -0.654 54.998 55.803 -0.252 0.000 0.785 51 Q CB 2.108 30.405 28.738 -0.736 0.000 1.472 51 Q HN 0.061 nan 8.270 nan 0.000 0.411 52 A N 1.346 124.145 122.820 -0.035 0.000 2.305 52 A HA 0.713 5.038 4.320 0.010 0.000 0.322 52 A C -0.557 177.093 177.584 0.111 0.000 1.187 52 A CA -0.520 51.535 52.037 0.030 0.000 0.825 52 A CB 0.450 19.488 19.000 0.063 0.000 1.164 52 A HN 0.562 nan 8.150 nan 0.000 0.498 53 L N 3.182 124.455 121.223 0.082 0.000 2.326 53 L HA 0.335 4.681 4.340 0.010 0.000 0.278 53 L C -2.005 174.936 176.870 0.118 0.000 1.092 53 L CA -1.872 53.059 54.840 0.151 0.000 0.810 53 L CB 1.142 43.259 42.059 0.097 0.000 1.153 53 L HN 0.478 nan 8.230 nan 0.000 0.439 54 P HA -0.037 nan 4.420 nan 0.000 0.269 54 P C 0.149 177.480 177.300 0.053 0.000 1.211 54 P CA -0.032 63.109 63.100 0.068 0.000 0.781 54 P CB 0.688 32.417 31.700 0.048 0.000 0.877 55 A N 1.806 124.648 122.820 0.036 0.000 1.933 55 A HA -0.199 4.126 4.320 0.010 0.000 0.218 55 A C 1.702 179.303 177.584 0.027 0.000 1.175 55 A CA 1.842 53.896 52.037 0.029 0.000 0.628 55 A CB -1.117 17.896 19.000 0.020 0.000 0.814 55 A HN 0.487 nan 8.150 nan 0.000 0.444 56 D N -0.040 120.376 120.400 0.026 0.000 2.144 56 D HA 0.009 4.655 4.640 0.010 0.000 0.200 56 D C 2.198 178.515 176.300 0.029 0.000 0.978 56 D CA 1.374 55.388 54.000 0.022 0.000 0.833 56 D CB -0.358 40.452 40.800 0.017 0.000 0.961 56 D HN 0.422 nan 8.370 nan 0.000 0.470 57 A N 0.934 123.779 122.820 0.041 0.000 1.930 57 A HA 0.026 4.351 4.320 0.010 0.000 0.217 57 A C 2.276 179.890 177.584 0.050 0.000 1.175 57 A CA 1.853 53.921 52.037 0.053 0.000 0.627 57 A CB -0.506 18.543 19.000 0.081 0.000 0.815 57 A HN 0.220 nan 8.150 nan 0.000 0.443 58 A N -0.171 122.676 122.820 0.046 0.000 1.873 58 A HA -0.132 4.194 4.320 0.010 0.000 0.215 58 A C 2.229 179.829 177.584 0.027 0.000 1.186 58 A CA 1.505 53.564 52.037 0.037 0.000 0.616 58 A CB -0.492 18.527 19.000 0.032 0.000 0.823 58 A HN 0.510 nan 8.150 nan 0.000 0.442 59 R N -1.176 119.339 120.500 0.024 0.000 2.094 59 R HA -0.174 4.172 4.340 0.010 0.000 0.239 59 R C 2.171 178.481 176.300 0.018 0.000 1.137 59 R CA 1.790 57.901 56.100 0.018 0.000 0.943 59 R CB -0.623 29.686 30.300 0.016 0.000 0.850 59 R HN 0.498 nan 8.270 nan 0.000 0.433 60 L N 0.657 121.892 121.223 0.020 0.000 2.042 60 L HA -0.175 4.171 4.340 0.010 0.000 0.210 60 L C 2.356 179.238 176.870 0.020 0.000 1.076 60 L CA 1.480 56.332 54.840 0.019 0.000 0.749 60 L CB -0.282 41.790 42.059 0.023 0.000 0.893 60 L HN 0.172 nan 8.230 nan 0.000 0.432 61 V N -3.023 116.907 119.914 0.027 0.000 2.626 61 V HA -0.026 4.100 4.120 0.010 0.000 0.252 61 V C 2.214 178.319 176.094 0.018 0.000 1.067 61 V CA 1.607 63.922 62.300 0.026 0.000 1.081 61 V CB -1.627 30.220 31.823 0.039 0.000 0.686 61 V HN 0.411 nan 8.190 nan 0.000 0.468 62 G N -0.284 108.526 108.800 0.016 0.000 2.421 62 G HA2 -0.003 3.963 3.960 0.010 0.000 0.217 62 G HA3 -0.003 3.963 3.960 0.010 0.000 0.217 62 G C 1.670 176.574 174.900 0.007 0.000 1.143 62 G CA 0.968 46.075 45.100 0.012 0.000 0.784 62 G HN 0.842 nan 8.290 nan 0.000 0.541 63 A N 1.363 124.188 122.820 0.007 0.000 1.855 63 A HA 0.015 4.340 4.320 0.010 0.000 0.215 63 A C 2.290 179.874 177.584 0.000 0.000 1.191 63 A CA 1.873 53.913 52.037 0.004 0.000 0.613 63 A CB -0.396 18.607 19.000 0.005 0.000 0.829 63 A HN 0.340 nan 8.150 nan 0.000 0.442 64 K N -0.439 119.961 120.400 0.000 0.000 2.074 64 K HA -0.098 4.228 4.320 0.010 0.000 0.209 64 K C 1.475 178.068 176.600 -0.012 0.000 1.048 64 K CA 1.553 57.837 56.287 -0.006 0.000 0.926 64 K CB -0.388 32.108 32.500 -0.006 0.000 0.713 64 K HN 0.449 nan 8.250 nan 0.000 0.444 65 L N 0.747 121.964 121.223 -0.009 0.000 2.592 65 L HA 0.029 4.375 4.340 0.010 0.000 0.227 65 L C -0.539 176.326 176.870 -0.009 0.000 1.127 65 L CA -0.082 54.750 54.840 -0.013 0.000 0.884 65 L CB -0.100 41.953 42.059 -0.010 0.000 1.065 65 L HN 0.167 nan 8.230 nan 0.000 0.457 66 D N 1.004 121.401 120.400 -0.005 0.000 2.699 66 D HA -0.166 4.480 4.640 0.010 0.000 0.239 66 D C -0.161 176.138 176.300 -0.002 0.000 1.136 66 D CA 0.824 54.822 54.000 -0.004 0.000 0.668 66 D CB -1.149 39.647 40.800 -0.006 0.000 1.060 66 D HN 0.201 nan 8.370 nan 0.000 0.429 67 L N 0.541 121.765 121.223 0.001 0.000 2.418 67 L HA 0.257 4.603 4.340 0.010 0.000 0.265 67 L C 1.347 178.219 176.870 0.003 0.000 1.143 67 L CA -0.771 54.070 54.840 0.002 0.000 0.809 67 L CB 0.627 42.689 42.059 0.005 0.000 1.124 67 L HN 0.043 nan 8.230 nan 0.000 0.456 68 D N 0.295 120.697 120.400 0.002 0.000 2.398 68 D HA 0.003 4.649 4.640 0.010 0.000 0.247 68 D C 0.599 176.901 176.300 0.004 0.000 1.227 68 D CA -0.392 53.610 54.000 0.003 0.000 0.980 68 D CB 0.701 41.502 40.800 0.002 0.000 1.106 68 D HN 0.333 nan 8.370 nan 0.000 0.493 69 E N -0.321 119.881 120.200 0.004 0.000 2.152 69 E HA -0.115 4.241 4.350 0.010 0.000 0.192 69 E C 1.236 177.839 176.600 0.005 0.000 0.983 69 E CA 0.904 57.306 56.400 0.004 0.000 0.818 69 E CB -0.203 29.500 29.700 0.004 0.000 0.758 69 E HN 0.499 nan 8.360 nan 0.000 0.467 70 D N 0.081 120.484 120.400 0.004 0.000 2.178 70 D HA -0.063 4.583 4.640 0.010 0.000 0.202 70 D C 1.933 178.235 176.300 0.004 0.000 0.974 70 D CA 0.834 54.836 54.000 0.004 0.000 0.841 70 D CB -0.146 40.656 40.800 0.003 0.000 0.953 70 D HN -0.020 nan 8.370 nan 0.000 0.478 71 S N 0.054 115.757 115.700 0.004 0.000 2.371 71 S HA -0.028 4.448 4.470 0.010 0.000 0.224 71 S C 2.127 176.732 174.600 0.007 0.000 1.029 71 S CA 0.361 58.564 58.200 0.005 0.000 0.978 71 S CB -0.091 63.112 63.200 0.005 0.000 0.833 71 S HN 0.257 nan 8.310 nan 0.000 0.466 72 I N 1.177 121.752 120.570 0.008 0.000 2.286 72 I HA -0.181 3.994 4.170 0.010 0.000 0.248 72 I C 2.299 178.423 176.117 0.012 0.000 1.115 72 I CA 0.796 62.102 61.300 0.011 0.000 1.392 72 I CB -0.271 37.736 38.000 0.011 0.000 1.065 72 I HN 0.235 nan 8.210 nan 0.000 0.418 73 L N 0.671 121.900 121.223 0.009 0.000 2.027 73 L HA -0.169 4.176 4.340 0.010 0.000 0.206 73 L C 2.278 179.153 176.870 0.008 0.000 1.074 73 L CA 1.816 56.661 54.840 0.009 0.000 0.745 73 L CB -0.438 41.625 42.059 0.007 0.000 0.898 73 L HN 0.111 nan 8.230 nan 0.000 0.433 74 L N -1.115 120.111 121.223 0.006 0.000 2.083 74 L HA -0.232 4.113 4.340 0.010 0.000 0.209 74 L C 2.492 179.364 176.870 0.003 0.000 1.083 74 L CA 1.117 55.960 54.840 0.004 0.000 0.752 74 L CB -0.521 41.539 42.059 0.002 0.000 0.899 74 L HN 0.309 nan 8.230 nan 0.000 0.433 75 L N -0.871 120.355 121.223 0.006 0.000 2.187 75 L HA -0.183 4.163 4.340 0.010 0.000 0.213 75 L C 1.364 178.241 176.870 0.011 0.000 1.100 75 L CA 0.839 55.682 54.840 0.005 0.000 0.765 75 L CB -0.307 41.758 42.059 0.011 0.000 0.904 75 L HN 0.402 nan 8.230 nan 0.000 0.437 79 P HA 0.260 nan 4.420 nan 0.000 0.278 79 P C -0.596 176.696 177.300 -0.013 0.000 1.258 79 P CA -0.621 62.469 63.100 -0.016 0.000 0.811 79 P CB 1.667 33.350 31.700 -0.029 0.000 1.063 80 L N 2.915 124.130 121.223 -0.014 0.000 2.312 80 L HA 0.234 4.580 4.340 0.010 0.000 0.287 80 L C 0.561 177.419 176.870 -0.020 0.000 1.091 80 L CA -0.204 54.628 54.840 -0.014 0.000 0.846 80 L CB -0.765 41.287 42.059 -0.012 0.000 1.219 80 L HN 0.412 nan 8.230 nan 0.000 0.439 81 R N 3.144 123.631 120.500 -0.022 0.000 2.615 81 R HA 0.598 4.944 4.340 0.010 0.000 0.270 81 R C 0.054 176.337 176.300 -0.028 0.000 1.081 81 R CA 0.100 56.183 56.100 -0.029 0.000 1.154 81 R CB 0.844 31.125 30.300 -0.031 0.000 1.063 81 R HN 0.858 nan 8.270 nan 0.000 0.519 82 G N 0.191 108.971 108.800 -0.033 0.000 2.588 82 G HA2 -0.103 3.863 3.960 0.010 0.000 0.239 82 G HA3 -0.103 3.863 3.960 0.010 0.000 0.239 82 G C 0.134 175.016 174.900 -0.030 0.000 1.275 82 G CA -0.450 44.632 45.100 -0.030 0.000 1.181 82 G HN 0.837 nan 8.290 nan 0.000 0.595 83 C N 1.427 120.707 119.300 -0.034 0.000 2.673 83 C HA 0.590 5.056 4.460 0.010 0.000 0.264 83 C C 1.270 176.245 174.990 -0.025 0.000 1.304 83 C CA -0.437 58.561 59.018 -0.034 0.000 1.727 83 C CB -1.165 26.548 27.740 -0.046 0.000 1.932 83 C HN 0.594 nan 8.230 nan 0.000 0.563 84 I N 2.735 123.291 120.570 -0.023 0.000 2.395 84 I HA 0.179 4.355 4.170 0.010 0.000 0.289 84 I C 1.348 177.454 176.117 -0.019 0.000 1.023 84 I CA 0.235 61.523 61.300 -0.019 0.000 1.350 84 I CB 0.917 38.903 38.000 -0.024 0.000 1.409 84 I HN 0.168 nan 8.210 nan 0.000 0.507 85 D N 3.833 124.224 120.400 -0.015 0.000 2.092 85 D HA -0.237 4.409 4.640 0.010 0.000 0.193 85 D C 0.607 176.897 176.300 -0.017 0.000 0.994 85 D CA 1.723 55.715 54.000 -0.013 0.000 0.828 85 D CB 0.245 41.039 40.800 -0.010 0.000 0.963 85 D HN 0.558 nan 8.370 nan 0.000 0.450 86 D N -1.647 118.740 120.400 -0.022 0.000 2.735 86 D HA 0.258 4.904 4.640 0.010 0.000 0.291 86 D C 0.070 176.347 176.300 -0.037 0.000 1.205 86 D CA -0.303 53.682 54.000 -0.024 0.000 0.777 86 D CB -0.195 40.592 40.800 -0.021 0.000 1.234 86 D HN 0.201 nan 8.370 nan 0.000 0.520 87 R N -0.113 120.364 120.500 -0.039 0.000 2.248 87 R HA -0.197 4.149 4.340 0.010 0.000 0.154 87 R C 0.059 176.292 176.300 -0.110 0.000 0.881 87 R CA 1.524 57.594 56.100 -0.050 0.000 1.877 87 R CB -1.138 29.142 30.300 -0.034 0.000 0.832 87 R HN 0.312 nan 8.270 nan 0.000 0.665 88 I N 2.468 122.946 120.570 -0.153 0.000 2.362 88 I HA 0.332 4.508 4.170 0.010 0.000 0.289 88 I C -2.132 173.900 176.117 -0.141 0.000 0.994 88 I CA -2.941 58.181 61.300 -0.297 0.000 1.158 88 I CB 0.884 38.692 38.000 -0.319 0.000 1.315 88 I HN -0.079 nan 8.210 nan 0.000 0.451 89 P HA 0.157 nan 4.420 nan 0.000 0.269 89 P C 0.936 178.290 177.300 0.090 0.000 1.209 89 P CA -0.001 63.120 63.100 0.034 0.000 0.776 89 P CB 0.543 32.300 31.700 0.095 0.000 0.876 90 T N -2.344 112.238 114.554 0.046 0.000 3.040 90 T HA 0.026 4.382 4.350 0.010 0.000 0.252 90 T C 0.500 175.228 174.700 0.047 0.000 1.064 90 T CA 0.107 62.219 62.100 0.020 0.000 1.110 90 T CB -0.528 68.336 68.868 -0.006 0.000 0.921 90 T HN 0.325 nan 8.240 nan 0.000 0.480 91 D N 2.767 123.212 120.400 0.075 0.000 2.390 91 D HA 0.221 4.867 4.640 0.010 0.000 0.249 91 D C -1.506 174.874 176.300 0.133 0.000 1.144 91 D CA -1.929 52.120 54.000 0.082 0.000 0.880 91 D CB 1.389 42.237 40.800 0.080 0.000 1.182 91 D HN -0.040 nan 8.370 nan 0.000 0.451 92 P HA -0.112 nan 4.420 nan 0.000 0.216 92 P C 0.159 177.562 177.300 0.171 0.000 1.153 92 P CA 1.068 64.250 63.100 0.136 0.000 0.858 92 P CB -0.023 31.721 31.700 0.073 0.000 0.789 96 R N 0.700 121.225 120.500 0.042 0.000 2.127 96 R HA -0.075 4.271 4.340 0.010 0.000 0.238 96 R C 1.556 177.671 176.300 -0.308 0.000 1.134 96 R CA 1.884 57.889 56.100 -0.159 0.000 0.975 96 R CB -1.146 29.007 30.300 -0.245 0.000 0.865 96 R HN 0.414 nan 8.270 nan 0.000 0.447 97 F N -0.735 119.192 119.950 -0.038 0.000 2.186 97 F HA -0.157 4.374 4.527 0.005 0.000 0.299 97 F C 2.341 178.097 175.800 -0.074 0.000 1.090 97 F CA 0.882 58.861 58.000 -0.034 0.000 1.307 97 F CB -0.788 38.210 39.000 -0.003 0.000 1.019 97 F HN 0.003 nan 8.300 nan 0.000 0.489 98 Y N 1.282 121.512 120.300 -0.116 0.000 2.181 98 Y HA -0.150 4.408 4.550 0.012 0.000 0.288 98 Y C 1.604 177.317 175.900 -0.311 0.000 1.146 98 Y CA 1.223 59.175 58.100 -0.247 0.000 1.164 98 Y CB -0.526 37.694 38.460 -0.399 0.000 0.982 98 Y HN 0.115 nan 8.280 nan 0.000 0.515 102 Q N 0.213 119.796 119.800 -0.361 0.000 2.170 102 Q HA -0.011 4.335 4.340 0.010 0.000 0.203 102 Q C 1.915 177.807 176.000 -0.179 0.000 0.976 102 Q CA 2.087 57.725 55.803 -0.274 0.000 0.858 102 Q CB 0.083 28.664 28.738 -0.261 0.000 0.907 102 Q HN 0.518 nan 8.270 nan 0.000 0.433 103 V N -1.270 118.535 119.914 -0.182 0.000 2.500 103 V HA -0.129 3.997 4.120 0.010 0.000 0.243 103 V C 1.007 176.867 176.094 -0.389 0.000 1.039 103 V CA 1.198 63.324 62.300 -0.290 0.000 1.053 103 V CB -0.259 31.361 31.823 -0.339 0.000 0.695 103 V HN 0.221 nan 8.190 nan 0.000 0.463 104 Y N 0.502 120.760 120.300 -0.071 0.000 2.531 104 Y HA 0.418 4.974 4.550 0.009 0.000 0.249 104 Y C 2.071 177.938 175.900 -0.055 0.000 1.168 104 Y CA 0.070 58.139 58.100 -0.052 0.000 1.226 104 Y CB -0.020 38.416 38.460 -0.041 0.000 1.177 104 Y HN 0.171 nan 8.280 nan 0.000 0.527 105 G N 0.051 108.866 108.800 0.025 0.000 2.418 105 G HA2 -0.278 3.688 3.960 0.010 0.000 0.217 105 G HA3 -0.278 3.688 3.960 0.010 0.000 0.217 105 G C 1.771 176.675 174.900 0.007 0.000 1.158 105 G CA 1.760 46.860 45.100 0.001 0.000 0.771 105 G HN 0.420 nan 8.290 nan 0.000 0.545 106 T N -1.683 112.871 114.554 0.000 0.000 2.904 106 T HA -0.060 4.296 4.350 0.010 0.000 0.267 106 T C 2.301 177.017 174.700 0.027 0.000 1.059 106 T CA 1.846 63.952 62.100 0.009 0.000 1.137 106 T CB -0.558 68.311 68.868 0.001 0.000 0.879 106 T HN 0.144 nan 8.240 nan 0.000 0.467 107 T N 2.415 117.002 114.554 0.055 0.000 2.746 107 T HA 0.122 4.478 4.350 0.010 0.000 0.267 107 T C 1.879 176.615 174.700 0.060 0.000 1.039 107 T CA 1.022 63.174 62.100 0.087 0.000 1.142 107 T CB -0.500 68.488 68.868 0.200 0.000 0.866 107 T HN 0.287 nan 8.240 nan 0.000 0.444 108 L N 0.790 122.045 121.223 0.053 0.000 2.046 108 L HA -0.135 4.211 4.340 0.010 0.000 0.208 108 L C 2.702 179.539 176.870 -0.056 0.000 1.077 108 L CA 1.469 56.311 54.840 0.004 0.000 0.747 108 L CB -0.495 41.565 42.059 0.003 0.000 0.896 108 L HN 0.234 nan 8.230 nan 0.000 0.432 109 K N 0.377 120.733 120.400 -0.073 0.000 2.020 109 K HA -0.249 4.076 4.320 0.010 0.000 0.212 109 K C 2.122 178.602 176.600 -0.201 0.000 1.050 109 K CA 1.719 57.901 56.287 -0.175 0.000 0.929 109 K CB -0.168 32.295 32.500 -0.062 0.000 0.714 109 K HN 0.274 nan 8.250 nan 0.000 0.443 110 A N 1.215 124.017 122.820 -0.029 0.000 1.902 110 A HA -0.111 4.214 4.320 0.010 0.000 0.217 110 A C 2.155 179.757 177.584 0.031 0.000 1.181 110 A CA 1.397 53.458 52.037 0.041 0.000 0.623 110 A CB -0.560 18.472 19.000 0.053 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 L N -0.674 120.556 121.223 0.012 0.000 2.179 111 L HA -0.085 4.261 4.340 0.010 0.000 0.208 111 L C 2.436 179.338 176.870 0.053 0.000 1.096 111 L CA 0.568 55.425 54.840 0.028 0.000 0.779 111 L CB -0.441 41.636 42.059 0.029 0.000 0.922 111 L HN 0.231 nan 8.230 nan 0.000 0.443 112 V N -0.613 119.306 119.914 0.009 0.000 2.358 112 V HA -0.270 3.856 4.120 0.010 0.000 0.246 112 V C 2.542 178.694 176.094 0.095 0.000 1.047 112 V CA 1.539 63.886 62.300 0.078 0.000 1.035 112 V CB -0.713 31.032 31.823 -0.130 0.000 0.658 112 V HN 0.447 nan 8.190 nan 0.000 0.452 113 H N -0.083 119.042 119.070 0.091 0.000 2.353 113 H HA -0.150 4.412 4.556 0.010 0.000 0.300 113 H C 2.325 177.671 175.328 0.031 0.000 1.090 113 H CA 1.894 57.982 56.048 0.068 0.000 1.327 113 H CB -0.118 29.680 29.762 0.060 0.000 1.383 113 H HN 0.579 nan 8.280 nan 0.000 0.508 114 E N 1.170 121.442 120.200 0.120 0.000 2.072 114 E HA -0.115 4.240 4.350 0.010 0.000 0.191 114 E C 1.811 178.380 176.600 -0.052 0.000 0.985 114 E CA 0.890 57.311 56.400 0.034 0.000 0.801 114 E CB 0.220 29.931 29.700 0.019 0.000 0.750 114 E HN 0.327 nan 8.360 nan 0.000 0.452 115 K N -1.154 119.181 120.400 -0.108 0.000 2.167 115 K HA -0.011 4.315 4.320 0.010 0.000 0.203 115 K C 1.321 177.533 176.600 -0.648 0.000 1.052 115 K CA 0.928 56.985 56.287 -0.384 0.000 0.956 115 K CB 0.183 32.367 32.500 -0.526 0.000 0.735 115 K HN 0.148 nan 8.250 nan 0.000 0.451 116 F N -0.881 118.895 119.950 -0.291 0.000 2.537 116 F HA 0.291 4.824 4.527 0.010 0.000 0.275 116 F C 1.109 176.627 175.800 -0.471 0.000 0.947 116 F CA 0.323 57.945 58.000 -0.630 0.000 1.238 116 F CB 0.836 39.046 39.000 -1.316 0.000 1.071 116 F HN 0.074 nan 8.300 nan 0.000 0.749 117 G N -0.212 108.582 108.800 -0.011 0.000 2.325 117 G HA2 0.041 4.006 3.960 0.010 0.000 0.285 117 G HA3 0.041 4.006 3.960 0.010 0.000 0.285 117 G C -1.910 173.222 174.900 0.387 0.000 1.303 117 G CA -0.929 44.292 45.100 0.201 0.000 0.970 117 G HN -0.021 nan 8.290 nan 0.000 0.490 118 D N 0.311 120.870 120.400 0.265 0.000 2.423 118 D HA 0.571 5.216 4.640 0.010 0.000 0.238 118 D C 0.990 177.513 176.300 0.372 0.000 1.142 118 D CA 2.337 56.445 54.000 0.179 0.000 0.884 118 D CB 0.901 41.709 40.800 0.013 0.000 1.199 118 D HN 1.884 nan 8.370 nan 0.000 0.438 119 G N 1.010 110.021 108.800 0.353 0.000 2.265 119 G HA2 0.110 4.076 3.960 0.010 0.000 0.246 119 G HA3 0.110 4.076 3.960 0.010 0.000 0.246 119 G C -0.850 174.216 174.900 0.276 0.000 1.299 119 G CA -0.194 45.063 45.100 0.261 0.000 1.117 119 G HN 0.898 nan 8.290 nan 0.000 0.485 120 I N -2.388 118.286 120.570 0.173 0.000 3.074 120 I HA 0.801 4.977 4.170 0.010 0.000 0.310 120 I C -0.692 175.466 176.117 0.068 0.000 1.153 120 I CA -1.610 59.743 61.300 0.088 0.000 0.993 120 I CB 2.126 40.138 38.000 0.019 0.000 1.237 120 I HN 0.436 nan 8.210 nan 0.000 0.443 121 I N 2.605 123.157 120.570 -0.029 0.000 2.325 121 I HA 0.237 4.413 4.170 0.010 0.000 0.291 121 I C 0.747 176.836 176.117 -0.046 0.000 1.019 121 I CA 0.081 61.341 61.300 -0.067 0.000 1.302 121 I CB 1.024 38.953 38.000 -0.118 0.000 1.401 121 I HN 0.728 nan 8.210 nan 0.000 0.485 122 S N 4.521 120.211 115.700 -0.017 0.000 2.560 122 S HA 0.317 4.793 4.470 0.010 0.000 0.284 122 S C 0.970 175.527 174.600 -0.070 0.000 1.327 122 S CA -0.084 58.101 58.200 -0.025 0.000 1.055 122 S CB 0.743 63.954 63.200 0.017 0.000 0.868 122 S HN 0.737 nan 8.310 nan 0.000 0.506 123 A N 4.993 127.704 122.820 -0.181 0.000 2.379 123 A HA 0.327 4.652 4.320 0.010 0.000 0.236 123 A C 1.097 178.590 177.584 -0.153 0.000 1.272 123 A CA -0.195 51.594 52.037 -0.414 0.000 0.886 123 A CB -0.206 18.549 19.000 -0.407 0.000 0.962 123 A HN 0.760 nan 8.150 nan 0.000 0.504 124 I N -1.167 119.408 120.570 0.009 0.000 3.570 124 I HA 0.089 4.265 4.170 0.010 0.000 0.270 124 I C 0.390 176.584 176.117 0.128 0.000 1.162 124 I CA 0.476 61.815 61.300 0.065 0.000 1.413 124 I CB -0.802 37.211 38.000 0.021 0.000 1.437 124 I HN 0.292 nan 8.210 nan 0.000 0.457 125 N N 2.274 121.037 118.700 0.106 0.000 2.739 125 N HA 0.085 4.831 4.740 0.010 0.000 0.266 125 N C -1.482 174.137 175.510 0.181 0.000 1.168 125 N CA 0.127 53.237 53.050 0.101 0.000 1.055 125 N CB -0.489 38.028 38.487 0.051 0.000 1.393 125 N HN 0.042 nan 8.380 nan 0.000 0.514 126 F N 2.150 122.096 119.950 -0.007 0.000 2.654 126 F HA 0.372 4.904 4.527 0.008 0.000 0.314 126 F C -1.546 174.257 175.800 0.005 0.000 1.116 126 F CA -0.885 57.112 58.000 -0.005 0.000 1.017 126 F CB 1.090 40.087 39.000 -0.006 0.000 1.285 126 F HN 0.260 nan 8.300 nan 0.000 0.448 127 K N 6.238 126.106 120.400 -0.887 0.000 2.477 127 K HA 0.840 5.166 4.320 0.010 0.000 0.255 127 K C -2.453 173.559 176.600 -0.981 0.000 0.952 127 K CA -0.972 54.908 56.287 -0.678 0.000 0.826 127 K CB 2.969 35.282 32.500 -0.313 0.000 1.331 127 K HN 0.846 nan 8.250 nan 0.000 0.437 128 L N 1.699 122.614 121.223 -0.513 0.000 2.371 128 L HA 0.593 4.938 4.340 0.010 0.000 0.262 128 L C -1.979 174.806 176.870 -0.142 0.000 1.006 128 L CA -0.282 54.373 54.840 -0.308 0.000 0.818 128 L CB 2.047 44.037 42.059 -0.114 0.000 1.354 128 L HN 1.062 nan 8.230 nan 0.000 0.415 129 D N 2.553 122.895 120.400 -0.097 0.000 2.661 129 D HA 0.410 5.056 4.640 0.010 0.000 0.228 129 D C -1.719 174.564 176.300 -0.027 0.000 1.210 129 D CA -0.423 53.545 54.000 -0.054 0.000 0.826 129 D CB 2.502 43.273 40.800 -0.049 0.000 1.542 129 D HN 0.331 nan 8.370 nan 0.000 0.447 130 V N 1.175 121.081 119.914 -0.014 0.000 2.448 130 V HA 0.433 4.559 4.120 0.010 0.000 0.295 130 V C -0.204 175.899 176.094 0.015 0.000 1.025 130 V CA -0.685 61.620 62.300 0.008 0.000 0.859 130 V CB 1.603 33.431 31.823 0.008 0.000 0.988 130 V HN 0.424 nan 8.190 nan 0.000 0.431 131 K N 3.365 123.778 120.400 0.022 0.000 2.316 131 K HA 0.500 4.826 4.320 0.010 0.000 0.251 131 K C -0.689 175.927 176.600 0.028 0.000 0.934 131 K CA -0.843 55.457 56.287 0.021 0.000 0.802 131 K CB 2.854 35.362 32.500 0.013 0.000 1.171 131 K HN 0.645 nan 8.250 nan 0.000 0.426 132 K N 2.018 122.434 120.400 0.027 0.000 2.211 132 K HA 0.383 4.709 4.320 0.010 0.000 0.275 132 K C -0.325 176.288 176.600 0.022 0.000 1.024 132 K CA -0.559 55.745 56.287 0.028 0.000 0.887 132 K CB 0.883 33.401 32.500 0.031 0.000 1.084 132 K HN 0.451 nan 8.250 nan 0.000 0.463 133 V N 0.342 120.268 119.914 0.020 0.000 3.102 133 V HA 0.810 4.936 4.120 0.010 0.000 0.312 133 V C -0.348 175.755 176.094 0.014 0.000 1.135 133 V CA -1.156 61.153 62.300 0.015 0.000 1.022 133 V CB 1.311 33.141 31.823 0.012 0.000 1.056 133 V HN 0.893 nan 8.190 nan 0.000 0.436 134 A N 1.140 123.967 122.820 0.012 0.000 2.425 134 A HA 0.422 4.747 4.320 0.010 0.000 0.242 134 A C 0.070 177.660 177.584 0.009 0.000 1.077 134 A CA 0.118 52.161 52.037 0.011 0.000 0.781 134 A CB 0.048 19.053 19.000 0.009 0.000 1.020 134 A HN 1.038 nan 8.150 nan 0.000 0.494 135 D N 1.395 121.801 120.400 0.009 0.000 2.225 135 D HA 0.328 4.974 4.640 0.010 0.000 0.248 135 D C -1.697 174.607 176.300 0.006 0.000 1.096 135 D CA -1.700 52.304 54.000 0.007 0.000 0.863 135 D CB 1.437 42.242 40.800 0.008 0.000 1.156 135 D HN 0.123 nan 8.370 nan 0.000 0.450 136 P HA -0.075 nan 4.420 nan 0.000 0.219 136 P C 0.519 177.822 177.300 0.005 0.000 1.146 136 P CA 0.903 64.006 63.100 0.004 0.000 0.808 136 P CB 0.348 32.050 31.700 0.003 0.000 0.779 137 E N -0.664 119.539 120.200 0.005 0.000 2.489 137 E HA 0.273 4.629 4.350 0.010 0.000 0.193 137 E C 0.827 177.431 176.600 0.006 0.000 1.057 137 E CA 0.376 56.779 56.400 0.005 0.000 0.866 137 E CB -0.011 29.692 29.700 0.005 0.000 0.916 137 E HN 0.169 nan 8.360 nan 0.000 0.500 138 G N -0.047 108.757 108.800 0.006 0.000 2.697 138 G HA2 0.253 4.219 3.960 0.010 0.000 0.684 138 G HA3 0.253 4.219 3.960 0.010 0.000 0.684 138 G C 0.147 175.052 174.900 0.008 0.000 1.274 138 G CA -0.426 44.678 45.100 0.007 0.000 0.806 138 G HN 0.485 nan 8.290 nan 0.000 0.644 139 G N 0.518 109.323 108.800 0.009 0.000 2.615 139 G HA2 0.321 4.287 3.960 0.010 0.000 0.218 139 G HA3 0.321 4.287 3.960 0.010 0.000 0.218 139 G C -0.339 174.568 174.900 0.012 0.000 1.339 139 G CA 0.579 45.686 45.100 0.011 0.000 0.884 139 G HN 1.538 nan 8.290 nan 0.000 0.559 140 E N -0.330 119.878 120.200 0.014 0.000 2.367 140 E HA 0.681 5.037 4.350 0.010 0.000 0.273 140 E C -0.226 176.384 176.600 0.017 0.000 0.903 140 E CA -0.889 55.521 56.400 0.016 0.000 0.764 140 E CB 2.072 31.784 29.700 0.020 0.000 1.252 140 E HN 0.606 nan 8.360 nan 0.000 0.446 141 R N 0.488 120.999 120.500 0.018 0.000 2.795 141 R HA 0.723 5.069 4.340 0.010 0.000 0.275 141 R C -1.160 175.157 176.300 0.028 0.000 0.981 141 R CA -1.043 55.069 56.100 0.019 0.000 0.917 141 R CB 2.021 32.330 30.300 0.014 0.000 1.202 141 R HN 0.485 nan 8.270 nan 0.000 0.469 142 A N 1.749 124.591 122.820 0.037 0.000 2.290 142 A HA 0.513 4.839 4.320 0.010 0.000 0.310 142 A C -0.417 177.197 177.584 0.049 0.000 1.202 142 A CA -0.571 51.498 52.037 0.053 0.000 0.837 142 A CB 1.017 20.069 19.000 0.088 0.000 1.139 142 A HN 0.392 nan 8.150 nan 0.000 0.509 143 V N 4.730 124.670 119.914 0.043 0.000 2.293 143 V HA 0.276 4.402 4.120 0.010 0.000 0.275 143 V C -0.422 175.697 176.094 0.042 0.000 1.021 143 V CA 0.053 62.373 62.300 0.035 0.000 0.815 143 V CB 0.372 32.206 31.823 0.019 0.000 1.025 143 V HN 0.716 nan 8.190 nan 0.000 0.448 144 I N 3.785 124.393 120.570 0.064 0.000 2.321 144 I HA 0.384 4.560 4.170 0.010 0.000 0.291 144 I C 0.377 176.520 176.117 0.045 0.000 0.998 144 I CA 0.126 61.467 61.300 0.068 0.000 1.227 144 I CB 1.736 39.822 38.000 0.143 0.000 1.368 144 I HN 0.425 nan 8.210 nan 0.000 0.466 145 T N 7.614 122.173 114.554 0.008 0.000 2.756 145 T HA 0.518 4.874 4.350 0.010 0.000 0.290 145 T C -0.151 174.522 174.700 -0.044 0.000 0.985 145 T CA -0.466 61.627 62.100 -0.013 0.000 0.955 145 T CB 0.468 69.314 68.868 -0.035 0.000 0.930 145 T HN 0.266 nan 8.240 nan 0.000 0.451 146 L N 3.798 125.027 121.223 0.010 0.000 2.264 146 L HA 0.542 4.888 4.340 0.010 0.000 0.289 146 L C -0.023 176.845 176.870 -0.003 0.000 1.044 146 L CA -0.757 54.118 54.840 0.058 0.000 0.807 146 L CB 0.790 43.013 42.059 0.275 0.000 1.192 146 L HN 0.514 nan 8.230 nan 0.000 0.425 147 D N 3.184 123.437 120.400 -0.245 0.000 2.420 147 D HA 0.515 5.161 4.640 0.010 0.000 0.255 147 D C -0.404 175.848 176.300 -0.080 0.000 1.185 147 D CA -0.168 53.747 54.000 -0.142 0.000 0.904 147 D CB 1.689 42.380 40.800 -0.183 0.000 1.102 147 D HN 0.592 nan 8.370 nan 0.000 0.534 148 G N 2.087 110.956 108.800 0.116 0.000 2.542 148 G HA2 0.449 4.415 3.960 0.010 0.000 0.311 148 G HA3 0.449 4.415 3.960 0.010 0.000 0.311 148 G C -0.640 174.305 174.900 0.075 0.000 1.298 148 G CA -0.878 44.350 45.100 0.214 0.000 0.973 148 G HN 0.323 nan 8.290 nan 0.000 0.487 149 K N 0.507 120.950 120.400 0.071 0.000 2.382 149 K HA 0.218 4.544 4.320 0.010 0.000 0.275 149 K C -0.568 176.045 176.600 0.022 0.000 1.009 149 K CA -0.487 55.826 56.287 0.044 0.000 0.970 149 K CB 0.289 32.808 32.500 0.032 0.000 0.934 149 K HN 0.438 nan 8.250 nan 0.000 0.479 150 Y N 5.541 125.764 120.300 -0.128 0.000 2.436 150 Y HA 0.276 4.831 4.550 0.009 0.000 0.336 150 Y C -1.085 174.788 175.900 -0.044 0.000 1.049 150 Y CA -0.497 57.498 58.100 -0.176 0.000 1.294 150 Y CB 0.227 38.571 38.460 -0.194 0.000 1.179 150 Y HN 0.408 nan 8.280 nan 0.000 0.520 151 L N 10.028 130.991 121.223 -0.434 0.000 2.298 151 L HA 0.461 4.807 4.340 0.010 0.000 0.284 151 L C -2.349 174.119 176.870 -0.670 0.000 1.013 151 L CA -2.200 52.344 54.840 -0.492 0.000 0.824 151 L CB 1.670 43.608 42.059 -0.201 0.000 1.221 151 L HN 0.522 nan 8.230 nan 0.000 0.418 152 P HA 0.171 nan 4.420 nan 0.000 0.277 152 P C -0.566 176.667 177.300 -0.111 0.000 1.240 152 P CA -0.311 62.538 63.100 -0.418 0.000 0.798 152 P CB 1.076 32.636 31.700 -0.233 0.000 0.979 153 T N 3.293 117.859 114.554 0.020 0.000 2.743 153 T HA 0.357 4.713 4.350 0.010 0.000 0.292 153 T C -0.055 174.686 174.700 0.067 0.000 0.972 153 T CA -0.397 61.734 62.100 0.052 0.000 0.967 153 T CB 0.327 69.237 68.868 0.070 0.000 0.926 153 T HN 0.267 nan 8.240 nan 0.000 0.459 154 K N 3.002 123.447 120.400 0.075 0.000 2.443 154 K HA 0.604 4.930 4.320 0.010 0.000 0.251 154 K C -2.490 174.173 176.600 0.106 0.000 0.972 154 K CA -1.967 54.366 56.287 0.076 0.000 0.833 154 K CB 1.170 33.711 32.500 0.068 0.000 1.317 154 K HN 0.311 nan 8.250 nan 0.000 0.441 155 P HA 0.142 nan 4.420 nan 0.000 0.270 155 P C -1.024 176.333 177.300 0.095 0.000 1.223 155 P CA -0.194 62.899 63.100 -0.012 0.000 0.785 155 P CB 0.265 31.933 31.700 -0.055 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.533 4.527 0.009 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 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574