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_A 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 0.010 0.000 1.214 3 Q N 4.379 124.185 119.800 0.009 0.000 2.375 3 Q HA 0.680 5.019 4.340 -0.001 0.000 0.271 3 Q C -1.230 174.774 176.000 0.007 0.000 1.074 3 Q CA -0.739 55.069 55.803 0.007 0.000 0.808 3 Q CB 2.376 31.118 28.738 0.007 0.000 1.327 3 Q HN 0.701 nan 8.270 nan 0.000 0.441 4 S N 0.941 116.644 115.700 0.004 0.000 2.595 4 S HA 0.634 5.103 4.470 -0.001 0.000 0.281 4 S C -0.538 174.063 174.600 0.001 0.000 1.117 4 S CA -0.875 57.327 58.200 0.003 0.000 0.873 4 S CB 2.371 65.573 63.200 0.003 0.000 1.108 4 S HN 0.361 nan 8.310 nan 0.000 0.477 5 Q N 0.811 120.611 119.800 -0.001 0.000 2.205 5 Q HA 0.507 4.846 4.340 -0.001 0.000 0.249 5 Q C 0.609 176.607 176.000 -0.004 0.000 0.948 5 Q CA -0.510 55.291 55.803 -0.003 0.000 0.895 5 Q CB 1.731 30.466 28.738 -0.005 0.000 1.249 5 Q HN 0.927 nan 8.270 nan 0.000 0.458 6 I N -2.385 118.182 120.570 -0.005 0.000 4.327 6 I HA 0.345 4.514 4.170 -0.001 0.000 0.331 6 I C 0.033 176.146 176.117 -0.006 0.000 1.348 6 I CA -0.257 61.040 61.300 -0.005 0.000 1.152 6 I CB 0.691 38.688 38.000 -0.004 0.000 1.151 6 I HN 0.272 nan 8.210 nan 0.000 0.410 7 N N 2.012 120.708 118.700 -0.006 0.000 2.399 7 N HA 0.287 5.026 4.740 -0.001 0.000 0.284 7 N C 0.837 176.343 175.510 -0.008 0.000 1.025 7 N CA -0.846 52.200 53.050 -0.007 0.000 0.885 7 N CB 1.577 40.061 38.487 -0.005 0.000 1.339 7 N HN 0.260 nan 8.380 nan 0.000 0.487 8 R N 2.701 123.195 120.500 -0.010 0.000 2.189 8 R HA 0.008 4.348 4.340 -0.001 0.000 0.223 8 R C 0.159 176.453 176.300 -0.011 0.000 1.092 8 R CA 0.867 56.960 56.100 -0.012 0.000 0.989 8 R CB -0.284 30.007 30.300 -0.015 0.000 0.876 8 R HN 0.377 nan 8.270 nan 0.000 0.457 9 N N 1.107 119.803 118.700 -0.008 0.000 2.381 9 N HA -0.067 4.672 4.740 -0.001 0.000 0.182 9 N C 1.548 177.055 175.510 -0.005 0.000 1.025 9 N CA 0.833 53.879 53.050 -0.006 0.000 0.888 9 N CB -0.040 38.444 38.487 -0.005 0.000 0.965 9 N HN 0.246 nan 8.380 nan 0.000 0.438 10 I N 0.956 121.523 120.570 -0.005 0.000 2.202 10 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 10 I C 2.089 178.204 176.117 -0.005 0.000 1.091 10 I CA 1.064 62.361 61.300 -0.004 0.000 1.368 10 I CB -0.613 37.385 38.000 -0.004 0.000 1.058 10 I HN 0.083 nan 8.210 nan 0.000 0.410 11 R N 0.431 120.927 120.500 -0.008 0.000 2.153 11 R HA 0.058 4.397 4.340 -0.001 0.000 0.218 11 R C 2.233 178.528 176.300 -0.009 0.000 1.072 11 R CA 0.582 56.676 56.100 -0.010 0.000 0.990 11 R CB -0.418 29.872 30.300 -0.016 0.000 0.889 11 R HN 0.389 nan 8.270 nan 0.000 0.452 12 L N 0.536 121.754 121.223 -0.009 0.000 2.156 12 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 12 L C 1.596 178.466 176.870 -0.001 0.000 1.095 12 L CA 0.964 55.800 54.840 -0.007 0.000 0.770 12 L CB -0.354 41.700 42.059 -0.009 0.000 0.914 12 L HN 0.017 nan 8.230 nan 0.000 0.439 13 D N 0.217 120.617 120.400 -0.001 0.000 2.117 13 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 13 D C 2.064 178.366 176.300 0.004 0.000 0.982 13 D CA 0.994 54.995 54.000 0.002 0.000 0.828 13 D CB -0.090 40.710 40.800 0.001 0.000 0.967 13 D HN 0.128 nan 8.370 nan 0.000 0.464 14 L N 1.092 122.317 121.223 0.003 0.000 2.046 14 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 14 L C 2.115 178.992 176.870 0.011 0.000 1.077 14 L CA 1.876 56.719 54.840 0.005 0.000 0.747 14 L CB -0.865 41.196 42.059 0.003 0.000 0.896 14 L HN -0.022 nan 8.230 nan 0.000 0.432 15 A N -0.722 122.105 122.820 0.010 0.000 1.917 15 A HA -0.255 4.064 4.320 -0.001 0.000 0.219 15 A C 2.013 179.615 177.584 0.029 0.000 1.182 15 A CA 2.057 54.106 52.037 0.021 0.000 0.633 15 A CB -0.912 18.096 19.000 0.013 0.000 0.819 15 A HN 0.568 nan 8.150 nan 0.000 0.448 16 D N -0.130 120.282 120.400 0.020 0.000 2.144 16 D HA -0.020 4.620 4.640 -0.001 0.000 0.200 16 D C 2.239 178.549 176.300 0.017 0.000 0.978 16 D CA 1.433 55.445 54.000 0.020 0.000 0.833 16 D CB -0.424 40.384 40.800 0.013 0.000 0.961 16 D HN 0.437 nan 8.370 nan 0.000 0.470 17 A N 0.736 123.564 122.820 0.013 0.000 1.902 17 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 17 A C 2.375 179.964 177.584 0.009 0.000 1.181 17 A CA 0.814 52.857 52.037 0.009 0.000 0.623 17 A CB -0.678 18.326 19.000 0.006 0.000 0.818 17 A HN 0.175 nan 8.150 nan 0.000 0.443 18 I N -0.243 120.337 120.570 0.017 0.000 2.163 18 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 18 I C 2.398 178.524 176.117 0.015 0.000 1.085 18 I CA 1.307 62.619 61.300 0.020 0.000 1.347 18 I CB -0.388 37.635 38.000 0.039 0.000 1.044 18 I HN 0.302 nan 8.210 nan 0.000 0.408 19 L N -0.167 121.075 121.223 0.033 0.000 2.042 19 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 19 L C 2.586 179.452 176.870 -0.005 0.000 1.076 19 L CA 1.010 55.865 54.840 0.024 0.000 0.749 19 L CB -0.603 41.492 42.059 0.060 0.000 0.893 19 L HN 0.298 nan 8.230 nan 0.000 0.432 20 L N -0.747 120.476 121.223 0.000 0.000 2.046 20 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 20 L C 2.739 179.599 176.870 -0.017 0.000 1.077 20 L CA 1.905 56.741 54.840 -0.007 0.000 0.747 20 L CB -0.547 41.511 42.059 -0.002 0.000 0.896 20 L HN 0.177 nan 8.230 nan 0.000 0.432 21 S N -0.615 115.075 115.700 -0.017 0.000 2.356 21 S HA -0.293 4.177 4.470 -0.001 0.000 0.223 21 S C 2.222 176.797 174.600 -0.041 0.000 1.032 21 S CA 1.787 59.973 58.200 -0.024 0.000 1.005 21 S CB -0.394 62.796 63.200 -0.017 0.000 0.867 21 S HN 0.553 nan 8.310 nan 0.000 0.449 22 K N 0.573 120.936 120.400 -0.061 0.000 2.074 22 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 22 K C 2.123 178.663 176.600 -0.101 0.000 1.048 22 K CA 1.459 57.681 56.287 -0.108 0.000 0.926 22 K CB -0.579 31.811 32.500 -0.183 0.000 0.713 22 K HN 0.412 nan 8.250 nan 0.000 0.444 23 A N 1.216 123.992 122.820 -0.074 0.000 1.930 23 A HA -0.145 4.175 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 1.595 53.597 52.037 -0.057 0.000 0.627 23 A CB -0.325 18.654 19.000 -0.035 0.000 0.815 23 A HN 0.334 nan 8.150 nan 0.000 0.443 24 K N -0.180 120.199 120.400 -0.035 0.000 2.097 24 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 24 K C 1.628 178.210 176.600 -0.030 0.000 1.049 24 K CA 1.567 57.838 56.287 -0.026 0.000 0.933 24 K CB -0.120 32.368 32.500 -0.021 0.000 0.717 24 K HN 0.414 nan 8.250 nan 0.000 0.442 25 K N 0.486 120.863 120.400 -0.038 0.000 2.426 25 K HA -0.049 4.270 4.320 -0.001 0.000 0.193 25 K C -0.147 176.425 176.600 -0.045 0.000 1.028 25 K CA 0.331 56.595 56.287 -0.039 0.000 1.047 25 K CB 0.218 32.694 32.500 -0.041 0.000 0.821 25 K HN 0.022 nan 8.250 nan 0.000 0.513 26 D N 0.662 121.030 120.400 -0.054 0.000 2.723 26 D HA -0.153 4.487 4.640 -0.001 0.000 0.236 26 D C -1.248 175.009 176.300 -0.072 0.000 1.138 26 D CA 0.381 54.347 54.000 -0.057 0.000 0.676 26 D CB -0.816 39.962 40.800 -0.037 0.000 1.069 26 D HN -0.069 nan 8.370 nan 0.000 0.430 27 L N 0.443 121.603 121.223 -0.105 0.000 2.399 27 L HA 0.571 4.911 4.340 -0.001 0.000 0.265 27 L C 1.039 177.792 176.870 -0.195 0.000 1.089 27 L CA -0.512 54.253 54.840 -0.126 0.000 0.802 27 L CB 1.502 43.484 42.059 -0.129 0.000 1.180 27 L HN 0.253 nan 8.230 nan 0.000 0.454 28 S N 0.061 115.661 115.700 -0.167 0.000 2.651 28 S HA 0.449 4.918 4.470 -0.001 0.000 0.291 28 S C 0.937 175.405 174.600 -0.220 0.000 1.141 28 S CA -0.516 57.575 58.200 -0.183 0.000 1.027 28 S CB 0.610 63.783 63.200 -0.045 0.000 1.043 28 S HN 0.331 nan 8.310 nan 0.000 0.530 29 F N 1.014 120.967 119.950 0.005 0.000 2.216 29 F HA 0.048 4.574 4.527 -0.002 0.000 0.300 29 F C 2.754 178.560 175.800 0.009 0.000 1.085 29 F CA 1.249 59.252 58.000 0.005 0.000 1.326 29 F CB -1.068 37.934 39.000 0.002 0.000 1.027 29 F HN 0.796 nan 8.300 nan 0.000 0.497 30 A N 0.532 123.453 122.820 0.168 0.000 1.902 30 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 30 A C 2.216 179.837 177.584 0.063 0.000 1.181 30 A CA 1.915 54.012 52.037 0.100 0.000 0.623 30 A CB -0.931 18.112 19.000 0.072 0.000 0.818 30 A HN 0.556 nan 8.150 nan 0.000 0.443 31 E N -0.171 120.049 120.200 0.032 0.000 2.150 31 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 31 E C 1.837 178.448 176.600 0.018 0.000 0.985 31 E CA 1.211 57.620 56.400 0.013 0.000 0.814 31 E CB -0.451 29.244 29.700 -0.008 0.000 0.752 31 E HN 0.614 nan 8.360 nan 0.000 0.466 32 I N 1.703 122.286 120.570 0.022 0.000 2.226 32 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 32 I C 2.577 178.732 176.117 0.064 0.000 1.100 32 I CA 1.255 62.576 61.300 0.036 0.000 1.374 32 I CB -0.212 37.814 38.000 0.043 0.000 1.057 32 I HN 0.236 nan 8.210 nan 0.000 0.413 33 A N -0.497 122.374 122.820 0.086 0.000 2.169 33 A HA -0.102 4.217 4.320 -0.001 0.000 0.212 33 A C 0.856 178.476 177.584 0.060 0.000 1.153 33 A CA 0.165 52.254 52.037 0.086 0.000 0.756 33 A CB -0.602 18.460 19.000 0.102 0.000 0.813 33 A HN 0.389 nan 8.150 nan 0.000 0.471 34 D N -1.452 118.976 120.400 0.047 0.000 2.455 34 D HA 0.366 5.005 4.640 -0.001 0.000 0.241 34 D C 1.330 177.647 176.300 0.029 0.000 1.138 34 D CA 1.693 55.713 54.000 0.033 0.000 0.877 34 D CB 0.250 41.065 40.800 0.025 0.000 1.187 34 D HN 0.449 nan 8.370 nan 0.000 0.451 35 G N 2.162 110.976 108.800 0.024 0.000 2.217 35 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.246 35 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.246 35 G C 1.138 176.052 174.900 0.022 0.000 0.990 35 G CA 0.863 45.975 45.100 0.019 0.000 0.627 35 G HN 0.752 nan 8.290 nan 0.000 0.522 36 T N -2.029 112.544 114.554 0.031 0.000 3.054 36 T HA 0.413 4.762 4.350 -0.001 0.000 0.259 36 T C 2.546 177.260 174.700 0.024 0.000 1.092 36 T CA 1.781 63.903 62.100 0.036 0.000 1.121 36 T CB 0.160 69.064 68.868 0.060 0.000 0.912 36 T HN 2.227 nan 8.240 nan 0.000 0.489 37 G N 1.162 109.973 108.800 0.017 0.000 2.159 37 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.256 37 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.256 37 G C -0.133 174.762 174.900 -0.008 0.000 0.977 37 G CA 0.317 45.418 45.100 0.001 0.000 0.652 37 G HN 0.639 nan 8.290 nan 0.000 0.531 38 L N 0.031 121.265 121.223 0.017 0.000 2.341 38 L HA 0.812 5.152 4.340 -0.001 0.000 0.267 38 L C 0.921 177.826 176.870 0.058 0.000 1.009 38 L CA -0.857 53.994 54.840 0.018 0.000 0.819 38 L CB 1.931 44.036 42.059 0.077 0.000 1.323 38 L HN 0.258 nan 8.230 nan 0.000 0.425 39 A N 0.851 123.703 122.820 0.054 0.000 2.483 39 A HA 0.048 4.367 4.320 -0.001 0.000 0.238 39 A C 1.129 178.777 177.584 0.106 0.000 1.070 39 A CA 0.022 52.098 52.037 0.066 0.000 0.770 39 A CB 0.261 19.292 19.000 0.051 0.000 1.008 39 A HN 0.967 nan 8.150 nan 0.000 0.497 40 E N 1.626 121.868 120.200 0.070 0.000 2.130 40 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 40 E C 2.009 178.630 176.600 0.035 0.000 0.998 40 E CA 1.503 57.945 56.400 0.069 0.000 0.806 40 E CB -0.137 29.599 29.700 0.061 0.000 0.738 40 E HN 0.820 nan 8.360 nan 0.000 0.459 41 A N 0.253 123.088 122.820 0.026 0.000 1.930 41 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 41 A C 1.919 179.506 177.584 0.004 0.000 1.175 41 A CA 1.094 53.121 52.037 -0.016 0.000 0.627 41 A CB -0.692 18.299 19.000 -0.014 0.000 0.815 41 A HN 0.475 nan 8.150 nan 0.000 0.443 42 F N 0.397 120.323 119.950 -0.040 0.000 2.128 42 F HA -0.095 4.431 4.527 -0.001 0.000 0.295 42 F C 2.242 178.030 175.800 -0.021 0.000 1.100 42 F CA 1.860 59.844 58.000 -0.027 0.000 1.260 42 F CB -0.183 38.806 39.000 -0.018 0.000 1.009 42 F HN 0.017 nan 8.300 nan 0.000 0.476 43 V N -0.239 119.736 119.914 0.102 0.000 2.427 43 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 43 V C 2.281 178.335 176.094 -0.066 0.000 1.051 43 V CA 2.331 64.652 62.300 0.035 0.000 1.048 43 V CB -1.103 30.794 31.823 0.124 0.000 0.666 43 V HN 0.418 nan 8.190 nan 0.000 0.456 44 T N 0.528 115.030 114.554 -0.087 0.000 2.708 44 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 44 T C 2.097 176.650 174.700 -0.246 0.000 1.037 44 T CA 1.629 63.601 62.100 -0.212 0.000 1.146 44 T CB -0.451 68.150 68.868 -0.444 0.000 0.865 44 T HN 0.570 nan 8.240 nan 0.000 0.435 45 A N 1.480 124.142 122.820 -0.264 0.000 1.940 45 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 45 A C 2.636 180.057 177.584 -0.271 0.000 1.176 45 A CA 1.940 53.817 52.037 -0.266 0.000 0.631 45 A CB -1.101 17.725 19.000 -0.290 0.000 0.814 45 A HN 0.519 nan 8.150 nan 0.000 0.446 46 A N -0.139 122.473 122.820 -0.346 0.000 1.877 46 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 46 A C 2.146 179.658 177.584 -0.119 0.000 1.186 46 A CA 1.486 53.371 52.037 -0.254 0.000 0.620 46 A CB -0.653 18.200 19.000 -0.245 0.000 0.822 46 A HN 0.485 nan 8.150 nan 0.000 0.443 47 L N -0.613 120.566 121.223 -0.072 0.000 2.079 47 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 47 L C 1.858 178.723 176.870 -0.009 0.000 1.081 47 L CA 0.939 55.780 54.840 0.001 0.000 0.752 47 L CB -0.512 41.603 42.059 0.094 0.000 0.896 47 L HN 0.359 nan 8.230 nan 0.000 0.433 48 L N -0.289 120.901 121.223 -0.055 0.000 2.627 48 L HA 0.163 4.502 4.340 -0.001 0.000 0.232 48 L C 1.289 178.122 176.870 -0.062 0.000 1.150 48 L CA 0.481 55.287 54.840 -0.056 0.000 0.917 48 L CB -0.475 41.527 42.059 -0.097 0.000 1.104 48 L HN 0.498 nan 8.230 nan 0.000 0.445 49 G N -0.220 108.540 108.800 -0.068 0.000 2.141 49 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 49 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 49 G C 0.670 175.526 174.900 -0.074 0.000 0.984 49 G CA -0.107 44.959 45.100 -0.058 0.000 0.660 49 G HN 0.349 nan 8.290 nan 0.000 0.525 50 Q N -0.785 118.948 119.800 -0.111 0.000 2.189 50 Q HA 0.272 4.611 4.340 -0.001 0.000 0.223 50 Q C 0.780 176.693 176.000 -0.144 0.000 0.828 50 Q CA 0.625 56.361 55.803 -0.111 0.000 0.967 50 Q CB 0.911 29.580 28.738 -0.114 0.000 1.139 50 Q HN 0.664 nan 8.270 nan 0.000 0.497 51 Q N -0.581 119.099 119.800 -0.201 0.000 2.565 51 Q HA 0.725 5.065 4.340 -0.001 0.000 0.294 51 Q C -1.322 174.590 176.000 -0.147 0.000 1.005 51 Q CA -0.679 54.978 55.803 -0.244 0.000 0.771 51 Q CB 2.031 30.344 28.738 -0.710 0.000 1.486 51 Q HN 0.047 nan 8.270 nan 0.000 0.422 52 A N 1.253 124.058 122.820 -0.024 0.000 2.317 52 A HA 0.718 5.037 4.320 -0.001 0.000 0.327 52 A C -0.613 177.049 177.584 0.129 0.000 1.178 52 A CA -0.510 51.552 52.037 0.042 0.000 0.817 52 A CB 0.491 19.532 19.000 0.068 0.000 1.189 52 A HN 0.551 nan 8.150 nan 0.000 0.489 53 L N 3.139 124.419 121.223 0.095 0.000 2.334 53 L HA 0.361 4.700 4.340 -0.001 0.000 0.277 53 L C -2.035 174.903 176.870 0.112 0.000 1.075 53 L CA -1.937 52.993 54.840 0.150 0.000 0.804 53 L CB 1.406 43.523 42.059 0.097 0.000 1.174 53 L HN 0.467 nan 8.230 nan 0.000 0.438 54 P HA 0.020 nan 4.420 nan 0.000 0.269 54 P C 0.151 177.480 177.300 0.050 0.000 1.215 54 P CA -0.111 63.026 63.100 0.063 0.000 0.780 54 P CB 0.781 32.507 31.700 0.044 0.000 0.898 55 A N 2.282 125.122 122.820 0.034 0.000 1.892 55 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 55 A C 1.720 179.320 177.584 0.026 0.000 1.188 55 A CA 2.100 54.154 52.037 0.027 0.000 0.631 55 A CB -1.292 17.720 19.000 0.019 0.000 0.822 55 A HN 0.508 nan 8.150 nan 0.000 0.447 56 D N -0.287 120.128 120.400 0.024 0.000 2.178 56 D HA 0.019 4.658 4.640 -0.001 0.000 0.202 56 D C 2.171 178.488 176.300 0.028 0.000 0.974 56 D CA 1.351 55.364 54.000 0.021 0.000 0.841 56 D CB -0.360 40.450 40.800 0.016 0.000 0.953 56 D HN 0.453 nan 8.370 nan 0.000 0.478 57 A N 0.969 123.812 122.820 0.039 0.000 1.929 57 A HA 0.057 4.376 4.320 -0.001 0.000 0.216 57 A C 2.300 179.913 177.584 0.049 0.000 1.176 57 A CA 1.723 53.791 52.037 0.051 0.000 0.628 57 A CB -0.518 18.528 19.000 0.077 0.000 0.816 57 A HN 0.211 nan 8.150 nan 0.000 0.444 58 A N 0.041 122.888 122.820 0.046 0.000 1.902 58 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 58 A C 2.254 179.855 177.584 0.028 0.000 1.181 58 A CA 1.545 53.604 52.037 0.037 0.000 0.623 58 A CB -0.473 18.547 19.000 0.033 0.000 0.818 58 A HN 0.531 nan 8.150 nan 0.000 0.443 59 R N -1.302 119.213 120.500 0.025 0.000 2.096 59 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 59 R C 2.129 178.440 176.300 0.019 0.000 1.127 59 R CA 1.334 57.445 56.100 0.019 0.000 0.968 59 R CB -0.534 29.775 30.300 0.016 0.000 0.861 59 R HN 0.494 nan 8.270 nan 0.000 0.440 60 L N 0.891 122.128 121.223 0.022 0.000 1.994 60 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 60 L C 2.381 179.264 176.870 0.022 0.000 1.071 60 L CA 1.589 56.442 54.840 0.021 0.000 0.745 60 L CB -0.376 41.698 42.059 0.025 0.000 0.892 60 L HN 0.077 nan 8.230 nan 0.000 0.431 61 V N -2.696 117.235 119.914 0.029 0.000 2.427 61 V HA -0.011 4.108 4.120 -0.001 0.000 0.248 61 V C 2.336 178.441 176.094 0.020 0.000 1.051 61 V CA 1.533 63.850 62.300 0.029 0.000 1.048 61 V CB -1.948 29.901 31.823 0.042 0.000 0.666 61 V HN 0.430 nan 8.190 nan 0.000 0.456 62 G N 0.390 109.201 108.800 0.018 0.000 2.491 62 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 62 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 62 G C 1.764 176.669 174.900 0.008 0.000 1.180 62 G CA 1.578 46.686 45.100 0.013 0.000 0.774 62 G HN 0.934 nan 8.290 nan 0.000 0.562 63 A N 0.686 123.512 122.820 0.009 0.000 1.933 63 A HA 0.000 4.319 4.320 -0.001 0.000 0.218 63 A C 2.313 179.898 177.584 0.002 0.000 1.175 63 A CA 1.969 54.008 52.037 0.005 0.000 0.628 63 A CB -0.342 18.662 19.000 0.006 0.000 0.814 63 A HN 0.403 nan 8.150 nan 0.000 0.444 64 K N -0.655 119.747 120.400 0.002 0.000 2.097 64 K HA -0.000 4.319 4.320 -0.001 0.000 0.206 64 K C 1.260 177.854 176.600 -0.009 0.000 1.049 64 K CA 1.231 57.516 56.287 -0.004 0.000 0.933 64 K CB -0.242 32.256 32.500 -0.002 0.000 0.717 64 K HN 0.450 nan 8.250 nan 0.000 0.442 65 L N 0.428 121.647 121.223 -0.006 0.000 2.640 65 L HA 0.054 4.393 4.340 -0.001 0.000 0.230 65 L C -0.074 176.792 176.870 -0.007 0.000 1.123 65 L CA -0.185 54.648 54.840 -0.010 0.000 0.900 65 L CB 0.078 42.134 42.059 -0.005 0.000 1.146 65 L HN 0.198 nan 8.230 nan 0.000 0.484 66 D N 1.379 121.777 120.400 -0.004 0.000 2.699 66 D HA -0.201 4.438 4.640 -0.001 0.000 0.239 66 D C -0.197 176.103 176.300 -0.000 0.000 1.136 66 D CA 0.607 54.606 54.000 -0.002 0.000 0.668 66 D CB -0.904 39.894 40.800 -0.005 0.000 1.060 66 D HN 0.158 nan 8.370 nan 0.000 0.429 67 L N 0.785 122.010 121.223 0.002 0.000 2.395 67 L HA 0.281 4.620 4.340 -0.001 0.000 0.269 67 L C 1.278 178.150 176.870 0.004 0.000 1.133 67 L CA -0.693 54.149 54.840 0.004 0.000 0.812 67 L CB 0.647 42.710 42.059 0.007 0.000 1.125 67 L HN 0.147 nan 8.230 nan 0.000 0.452 68 D N 0.433 120.835 120.400 0.004 0.000 2.383 68 D HA 0.025 4.664 4.640 -0.001 0.000 0.248 68 D C 0.642 176.944 176.300 0.005 0.000 1.170 68 D CA -0.496 53.506 54.000 0.003 0.000 0.977 68 D CB 0.727 41.529 40.800 0.003 0.000 1.120 68 D HN 0.334 nan 8.370 nan 0.000 0.481 69 E N -0.010 120.192 120.200 0.004 0.000 2.110 69 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 69 E C 1.188 177.791 176.600 0.005 0.000 0.988 69 E CA 1.059 57.462 56.400 0.005 0.000 0.804 69 E CB -0.165 29.537 29.700 0.005 0.000 0.745 69 E HN 0.514 nan 8.360 nan 0.000 0.458 70 D N 0.146 120.549 120.400 0.004 0.000 2.144 70 D HA -0.059 4.580 4.640 -0.001 0.000 0.200 70 D C 1.992 178.295 176.300 0.005 0.000 0.978 70 D CA 0.884 54.887 54.000 0.004 0.000 0.833 70 D CB -0.170 40.632 40.800 0.003 0.000 0.961 70 D HN -0.006 nan 8.370 nan 0.000 0.470 71 S N 0.122 115.825 115.700 0.005 0.000 2.383 71 S HA -0.059 4.410 4.470 -0.001 0.000 0.227 71 S C 2.150 176.755 174.600 0.008 0.000 1.026 71 S CA 0.408 58.612 58.200 0.006 0.000 0.981 71 S CB -0.079 63.125 63.200 0.006 0.000 0.818 71 S HN 0.271 nan 8.310 nan 0.000 0.472 72 I N 0.929 121.504 120.570 0.009 0.000 2.361 72 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 72 I C 2.214 178.339 176.117 0.012 0.000 1.133 72 I CA 0.702 62.009 61.300 0.012 0.000 1.413 72 I CB -0.193 37.814 38.000 0.012 0.000 1.073 72 I HN 0.229 nan 8.210 nan 0.000 0.424 73 L N 0.439 121.668 121.223 0.010 0.000 2.072 73 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 73 L C 2.218 179.094 176.870 0.009 0.000 1.079 73 L CA 1.725 56.571 54.840 0.010 0.000 0.752 73 L CB -0.370 41.693 42.059 0.008 0.000 0.906 73 L HN 0.116 nan 8.230 nan 0.000 0.436 74 L N -1.132 120.095 121.223 0.007 0.000 2.131 74 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 74 L C 2.389 179.262 176.870 0.004 0.000 1.092 74 L CA 0.954 55.797 54.840 0.005 0.000 0.759 74 L CB -0.455 41.606 42.059 0.002 0.000 0.903 74 L HN 0.301 nan 8.230 nan 0.000 0.435 75 L N -0.906 120.321 121.223 0.007 0.000 2.265 75 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 75 L C 1.359 178.237 176.870 0.014 0.000 1.117 75 L CA 0.649 55.493 54.840 0.007 0.000 0.782 75 L CB -0.271 41.796 42.059 0.013 0.000 0.914 75 L HN 0.386 nan 8.230 nan 0.000 0.441 79 P HA 0.227 nan 4.420 nan 0.000 0.281 79 P C -1.163 176.129 177.300 -0.014 0.000 1.264 79 P CA -0.578 62.513 63.100 -0.015 0.000 0.824 79 P CB 1.502 33.184 31.700 -0.030 0.000 1.092 80 L N 2.703 123.917 121.223 -0.015 0.000 2.302 80 L HA 0.249 4.589 4.340 -0.001 0.000 0.285 80 L C 0.463 177.320 176.870 -0.021 0.000 1.090 80 L CA -0.206 54.625 54.840 -0.015 0.000 0.866 80 L CB -0.876 41.175 42.059 -0.012 0.000 1.244 80 L HN 0.393 nan 8.230 nan 0.000 0.435 81 R N 3.122 123.607 120.500 -0.023 0.000 2.615 81 R HA 0.632 4.971 4.340 -0.001 0.000 0.270 81 R C 0.039 176.321 176.300 -0.029 0.000 1.081 81 R CA 0.039 56.120 56.100 -0.031 0.000 1.154 81 R CB 0.903 31.183 30.300 -0.034 0.000 1.063 81 R HN 0.851 nan 8.270 nan 0.000 0.519 82 G N 0.201 108.980 108.800 -0.034 0.000 2.486 82 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.220 82 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.220 82 G C 0.134 175.016 174.900 -0.030 0.000 1.313 82 G CA -0.460 44.622 45.100 -0.031 0.000 1.187 82 G HN 0.837 nan 8.290 nan 0.000 0.599 83 C N 1.290 120.569 119.300 -0.035 0.000 2.673 83 C HA 0.578 5.037 4.460 -0.001 0.000 0.264 83 C C 1.256 176.231 174.990 -0.024 0.000 1.304 83 C CA -0.459 58.538 59.018 -0.034 0.000 1.727 83 C CB -1.166 26.547 27.740 -0.046 0.000 1.932 83 C HN 0.587 nan 8.230 nan 0.000 0.563 84 I N 2.768 123.325 120.570 -0.022 0.000 2.371 84 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 84 I C 1.331 177.437 176.117 -0.018 0.000 1.028 84 I CA 0.213 61.502 61.300 -0.018 0.000 1.345 84 I CB 0.878 38.865 38.000 -0.022 0.000 1.407 84 I HN 0.160 nan 8.210 nan 0.000 0.501 85 D N 3.988 124.380 120.400 -0.015 0.000 2.106 85 D HA -0.247 4.392 4.640 -0.001 0.000 0.191 85 D C 0.630 176.920 176.300 -0.017 0.000 0.997 85 D CA 1.782 55.774 54.000 -0.013 0.000 0.834 85 D CB 0.240 41.035 40.800 -0.010 0.000 0.956 85 D HN 0.574 nan 8.370 nan 0.000 0.448 86 D N -1.832 118.555 120.400 -0.023 0.000 2.846 86 D HA 0.249 4.889 4.640 -0.001 0.000 0.279 86 D C 0.085 176.362 176.300 -0.038 0.000 1.222 86 D CA -0.288 53.697 54.000 -0.025 0.000 0.769 86 D CB -0.214 40.573 40.800 -0.021 0.000 1.299 86 D HN 0.196 nan 8.370 nan 0.000 0.537 87 R N -0.244 120.232 120.500 -0.040 0.000 2.299 87 R HA -0.200 4.139 4.340 -0.001 0.000 0.153 87 R C 0.066 176.297 176.300 -0.114 0.000 0.885 87 R CA 1.607 57.676 56.100 -0.051 0.000 1.883 87 R CB -1.112 29.167 30.300 -0.035 0.000 0.864 87 R HN 0.306 nan 8.270 nan 0.000 0.666 88 I N 2.176 122.651 120.570 -0.157 0.000 2.406 88 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 88 I C -2.120 173.909 176.117 -0.146 0.000 0.999 88 I CA -2.943 58.170 61.300 -0.311 0.000 1.124 88 I CB 0.968 38.767 38.000 -0.335 0.000 1.289 88 I HN -0.079 nan 8.210 nan 0.000 0.441 89 P HA 0.180 nan 4.420 nan 0.000 0.269 89 P C 0.839 178.190 177.300 0.084 0.000 1.215 89 P CA -0.015 63.104 63.100 0.032 0.000 0.780 89 P CB 0.548 32.304 31.700 0.094 0.000 0.898 90 T N -3.136 111.446 114.554 0.047 0.000 3.015 90 T HA 0.065 4.414 4.350 -0.001 0.000 0.250 90 T C 0.457 175.182 174.700 0.042 0.000 1.057 90 T CA 0.044 62.156 62.100 0.019 0.000 1.066 90 T CB -0.518 68.346 68.868 -0.006 0.000 0.959 90 T HN 0.330 nan 8.240 nan 0.000 0.488 91 D N 2.745 123.191 120.400 0.075 0.000 2.390 91 D HA 0.230 4.869 4.640 -0.001 0.000 0.249 91 D C -1.475 174.903 176.300 0.130 0.000 1.144 91 D CA -1.926 52.123 54.000 0.081 0.000 0.880 91 D CB 1.421 42.268 40.800 0.079 0.000 1.182 91 D HN -0.052 nan 8.370 nan 0.000 0.451 92 P HA -0.090 nan 4.420 nan 0.000 0.215 92 P C 0.189 177.590 177.300 0.170 0.000 1.153 92 P CA 0.973 64.152 63.100 0.132 0.000 0.853 92 P CB -0.022 31.720 31.700 0.071 0.000 0.788 96 R N 0.764 121.307 120.500 0.071 0.000 2.127 96 R HA -0.100 4.239 4.340 -0.001 0.000 0.238 96 R C 1.595 177.708 176.300 -0.312 0.000 1.134 96 R CA 1.966 57.980 56.100 -0.144 0.000 0.975 96 R CB -1.192 28.956 30.300 -0.254 0.000 0.865 96 R HN 0.420 nan 8.270 nan 0.000 0.447 97 F N -0.752 119.183 119.950 -0.024 0.000 2.186 97 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 97 F C 2.342 178.100 175.800 -0.070 0.000 1.090 97 F CA 0.919 58.903 58.000 -0.026 0.000 1.307 97 F CB -0.788 38.214 39.000 0.003 0.000 1.019 97 F HN 0.016 nan 8.300 nan 0.000 0.489 98 Y N 1.236 121.469 120.300 -0.112 0.000 2.181 98 Y HA -0.143 4.407 4.550 -0.001 0.000 0.288 98 Y C 1.592 177.303 175.900 -0.315 0.000 1.146 98 Y CA 1.229 59.182 58.100 -0.245 0.000 1.164 98 Y CB -0.528 37.705 38.460 -0.379 0.000 0.982 98 Y HN 0.114 nan 8.280 nan 0.000 0.515 102 Q N 0.848 120.415 119.800 -0.389 0.000 2.170 102 Q HA -0.056 4.283 4.340 -0.001 0.000 0.203 102 Q C 2.104 177.989 176.000 -0.192 0.000 0.976 102 Q CA 1.753 57.381 55.803 -0.291 0.000 0.858 102 Q CB 0.236 28.804 28.738 -0.284 0.000 0.907 102 Q HN 0.428 nan 8.270 nan 0.000 0.433 103 V N -1.183 118.614 119.914 -0.195 0.000 2.500 103 V HA -0.141 3.978 4.120 -0.001 0.000 0.243 103 V C 1.087 176.919 176.094 -0.437 0.000 1.039 103 V CA 1.271 63.381 62.300 -0.316 0.000 1.053 103 V CB -0.292 31.314 31.823 -0.361 0.000 0.695 103 V HN 0.233 nan 8.190 nan 0.000 0.463 104 Y N 0.443 120.699 120.300 -0.074 0.000 2.481 104 Y HA 0.404 4.953 4.550 -0.002 0.000 0.247 104 Y C 2.134 178.001 175.900 -0.055 0.000 1.151 104 Y CA 0.113 58.182 58.100 -0.053 0.000 1.238 104 Y CB -0.068 38.366 38.460 -0.042 0.000 1.179 104 Y HN 0.179 nan 8.280 nan 0.000 0.524 105 G N 0.115 108.926 108.800 0.017 0.000 2.440 105 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 105 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 105 G C 1.749 176.650 174.900 0.002 0.000 1.154 105 G CA 1.865 46.962 45.100 -0.004 0.000 0.767 105 G HN 0.425 nan 8.290 nan 0.000 0.552 106 T N -1.836 112.715 114.554 -0.006 0.000 2.942 106 T HA -0.048 4.301 4.350 -0.001 0.000 0.265 106 T C 2.320 177.034 174.700 0.023 0.000 1.062 106 T CA 1.779 63.883 62.100 0.005 0.000 1.139 106 T CB -0.558 68.308 68.868 -0.003 0.000 0.883 106 T HN 0.137 nan 8.240 nan 0.000 0.468 107 T N 2.495 117.077 114.554 0.047 0.000 2.746 107 T HA 0.110 4.460 4.350 -0.001 0.000 0.267 107 T C 1.877 176.615 174.700 0.063 0.000 1.039 107 T CA 1.020 63.169 62.100 0.081 0.000 1.142 107 T CB -0.524 68.455 68.868 0.185 0.000 0.866 107 T HN 0.290 nan 8.240 nan 0.000 0.444 108 L N 0.775 122.033 121.223 0.059 0.000 2.017 108 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 108 L C 2.677 179.520 176.870 -0.045 0.000 1.073 108 L CA 1.479 56.328 54.840 0.016 0.000 0.745 108 L CB -0.514 41.553 42.059 0.012 0.000 0.894 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 K N 0.433 120.797 120.400 -0.061 0.000 2.001 109 K HA -0.253 4.066 4.320 -0.001 0.000 0.214 109 K C 2.153 178.637 176.600 -0.194 0.000 1.050 109 K CA 1.735 57.924 56.287 -0.163 0.000 0.934 109 K CB -0.203 32.267 32.500 -0.050 0.000 0.718 109 K HN 0.261 nan 8.250 nan 0.000 0.443 110 A N 1.303 124.108 122.820 -0.025 0.000 1.883 110 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 110 A C 2.186 179.790 177.584 0.032 0.000 1.186 110 A CA 1.634 53.697 52.037 0.043 0.000 0.624 110 A CB -0.692 18.339 19.000 0.051 0.000 0.822 110 A HN 0.376 nan 8.150 nan 0.000 0.444 111 L N -0.668 120.565 121.223 0.017 0.000 2.156 111 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 111 L C 2.451 179.356 176.870 0.058 0.000 1.095 111 L CA 0.611 55.470 54.840 0.032 0.000 0.770 111 L CB -0.492 41.588 42.059 0.035 0.000 0.914 111 L HN 0.236 nan 8.230 nan 0.000 0.439 112 V N -0.625 119.298 119.914 0.016 0.000 2.358 112 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 112 V C 2.547 178.712 176.094 0.119 0.000 1.047 112 V CA 1.606 63.961 62.300 0.091 0.000 1.035 112 V CB -0.695 31.059 31.823 -0.115 0.000 0.658 112 V HN 0.452 nan 8.190 nan 0.000 0.452 113 H N -0.191 118.947 119.070 0.114 0.000 2.389 113 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 113 H C 2.318 177.673 175.328 0.046 0.000 1.081 113 H CA 1.790 57.891 56.048 0.087 0.000 1.345 113 H CB -0.110 29.695 29.762 0.071 0.000 1.393 113 H HN 0.587 nan 8.280 nan 0.000 0.520 114 E N 1.260 121.539 120.200 0.131 0.000 2.072 114 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 114 E C 1.750 178.326 176.600 -0.040 0.000 0.985 114 E CA 1.007 57.433 56.400 0.043 0.000 0.801 114 E CB 0.219 29.933 29.700 0.023 0.000 0.750 114 E HN 0.337 nan 8.360 nan 0.000 0.452 115 K N -1.186 119.158 120.400 -0.094 0.000 2.186 115 K HA 0.001 4.321 4.320 -0.001 0.000 0.202 115 K C 1.348 177.599 176.600 -0.582 0.000 1.052 115 K CA 0.964 57.033 56.287 -0.364 0.000 0.965 115 K CB 0.181 32.359 32.500 -0.537 0.000 0.746 115 K HN 0.153 nan 8.250 nan 0.000 0.457 116 F N -0.782 118.999 119.950 -0.282 0.000 2.549 116 F HA 0.287 4.814 4.527 -0.000 0.000 0.275 116 F C 1.050 176.576 175.800 -0.458 0.000 0.990 116 F CA 0.288 57.920 58.000 -0.613 0.000 1.274 116 F CB 0.992 39.234 39.000 -1.264 0.000 1.064 116 F HN 0.086 nan 8.300 nan 0.000 0.715 117 G N 0.125 108.952 108.800 0.047 0.000 2.331 117 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.402 117 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.402 117 G C -1.791 173.353 174.900 0.406 0.000 1.275 117 G CA -0.941 44.286 45.100 0.213 0.000 1.003 117 G HN 0.007 nan 8.290 nan 0.000 0.500 118 D N 0.361 120.916 120.400 0.258 0.000 2.423 118 D HA 0.576 5.216 4.640 -0.001 0.000 0.238 118 D C 0.993 177.502 176.300 0.348 0.000 1.142 118 D CA 2.428 56.529 54.000 0.168 0.000 0.884 118 D CB 0.857 41.665 40.800 0.012 0.000 1.199 118 D HN 1.934 nan 8.370 nan 0.000 0.438 119 G N 1.052 110.051 108.800 0.332 0.000 2.270 119 G HA2 0.167 4.126 3.960 -0.001 0.000 0.268 119 G HA3 0.167 4.126 3.960 -0.001 0.000 0.268 119 G C -0.945 174.104 174.900 0.248 0.000 1.312 119 G CA -0.224 45.004 45.100 0.214 0.000 1.050 119 G HN 0.912 nan 8.290 nan 0.000 0.474 120 I N -2.580 118.057 120.570 0.113 0.000 2.969 120 I HA 0.792 4.961 4.170 -0.001 0.000 0.307 120 I C -0.762 175.369 176.117 0.024 0.000 1.149 120 I CA -1.592 59.740 61.300 0.054 0.000 1.008 120 I CB 2.128 40.126 38.000 -0.002 0.000 1.232 120 I HN 0.442 nan 8.210 nan 0.000 0.435 121 I N 2.626 123.171 120.570 -0.040 0.000 2.325 121 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 121 I C 0.778 176.866 176.117 -0.049 0.000 1.019 121 I CA 0.105 61.360 61.300 -0.075 0.000 1.302 121 I CB 1.073 39.010 38.000 -0.107 0.000 1.401 121 I HN 0.721 nan 8.210 nan 0.000 0.485 122 S N 4.415 120.101 115.700 -0.023 0.000 2.562 122 S HA 0.333 4.802 4.470 -0.001 0.000 0.281 122 S C 0.968 175.537 174.600 -0.052 0.000 1.333 122 S CA -0.065 58.122 58.200 -0.023 0.000 1.052 122 S CB 0.762 63.972 63.200 0.016 0.000 0.884 122 S HN 0.738 nan 8.310 nan 0.000 0.506 123 A N 4.869 127.590 122.820 -0.164 0.000 2.387 123 A HA 0.309 4.629 4.320 -0.001 0.000 0.234 123 A C 1.184 178.685 177.584 -0.137 0.000 1.253 123 A CA -0.146 51.651 52.037 -0.399 0.000 0.894 123 A CB -0.149 18.607 19.000 -0.406 0.000 0.963 123 A HN 0.752 nan 8.150 nan 0.000 0.508 124 I N -0.987 119.593 120.570 0.016 0.000 3.366 124 I HA 0.082 4.252 4.170 -0.001 0.000 0.267 124 I C 0.380 176.572 176.117 0.126 0.000 1.149 124 I CA 0.529 61.869 61.300 0.067 0.000 1.436 124 I CB -0.821 37.191 38.000 0.021 0.000 1.379 124 I HN 0.289 nan 8.210 nan 0.000 0.460 125 N N 2.139 120.902 118.700 0.105 0.000 2.663 125 N HA 0.127 4.867 4.740 -0.001 0.000 0.250 125 N C -1.476 174.138 175.510 0.173 0.000 1.129 125 N CA 0.088 53.196 53.050 0.098 0.000 0.995 125 N CB -0.274 38.242 38.487 0.048 0.000 1.324 125 N HN 0.039 nan 8.380 nan 0.000 0.512 126 F N 2.272 122.219 119.950 -0.005 0.000 2.688 126 F HA 0.439 4.965 4.527 -0.001 0.000 0.308 126 F C -1.670 174.134 175.800 0.008 0.000 1.117 126 F CA -0.811 57.187 58.000 -0.003 0.000 0.976 126 F CB 1.085 40.082 39.000 -0.005 0.000 1.291 126 F HN 0.330 nan 8.300 nan 0.000 0.439 127 K N 5.851 125.643 120.400 -1.012 0.000 2.556 127 K HA 0.824 5.144 4.320 -0.001 0.000 0.274 127 K C -2.197 173.779 176.600 -1.040 0.000 0.966 127 K CA -1.054 54.766 56.287 -0.778 0.000 0.865 127 K CB 2.800 35.110 32.500 -0.317 0.000 1.444 127 K HN 0.889 nan 8.250 nan 0.000 0.433 128 L N -0.950 119.959 121.223 -0.523 0.000 2.327 128 L HA 0.789 5.128 4.340 -0.001 0.000 0.258 128 L C -1.909 174.879 176.870 -0.138 0.000 1.024 128 L CA -0.637 54.025 54.840 -0.297 0.000 0.825 128 L CB 2.304 44.294 42.059 -0.115 0.000 1.386 128 L HN 1.040 nan 8.230 nan 0.000 0.417 129 D N -0.042 120.303 120.400 -0.091 0.000 2.609 129 D HA 0.606 5.246 4.640 -0.001 0.000 0.239 129 D C -1.625 174.661 176.300 -0.025 0.000 1.229 129 D CA -0.638 53.332 54.000 -0.051 0.000 0.808 129 D CB 2.474 43.244 40.800 -0.049 0.000 1.448 129 D HN 0.441 nan 8.370 nan 0.000 0.433 130 V N 0.915 120.822 119.914 -0.012 0.000 2.444 130 V HA 0.495 4.614 4.120 -0.001 0.000 0.294 130 V C -0.394 175.710 176.094 0.016 0.000 1.022 130 V CA -0.674 61.632 62.300 0.010 0.000 0.850 130 V CB 1.385 33.213 31.823 0.010 0.000 0.992 130 V HN 0.497 nan 8.190 nan 0.000 0.426 131 K N 3.367 123.780 120.400 0.022 0.000 2.318 131 K HA 0.551 4.870 4.320 -0.001 0.000 0.249 131 K C -0.815 175.801 176.600 0.027 0.000 0.942 131 K CA -0.951 55.348 56.287 0.020 0.000 0.808 131 K CB 3.060 35.567 32.500 0.012 0.000 1.189 131 K HN 0.532 nan 8.250 nan 0.000 0.428 132 K N 2.479 122.894 120.400 0.025 0.000 2.183 132 K HA 0.374 4.694 4.320 -0.001 0.000 0.274 132 K C -1.187 175.425 176.600 0.019 0.000 1.009 132 K CA -0.483 55.819 56.287 0.026 0.000 0.888 132 K CB 1.153 33.669 32.500 0.028 0.000 1.078 132 K HN 0.314 nan 8.250 nan 0.000 0.459 133 V N 2.609 122.533 119.914 0.018 0.000 2.789 133 V HA 0.456 4.575 4.120 -0.001 0.000 0.311 133 V C -0.333 175.769 176.094 0.013 0.000 1.073 133 V CA -1.161 61.148 62.300 0.013 0.000 0.921 133 V CB 1.641 33.470 31.823 0.011 0.000 1.009 133 V HN 0.987 nan 8.190 nan 0.000 0.426 134 A N 2.228 125.055 122.820 0.010 0.000 2.425 134 A HA 0.431 4.751 4.320 -0.001 0.000 0.249 134 A C -0.072 177.518 177.584 0.008 0.000 1.084 134 A CA -0.038 52.005 52.037 0.010 0.000 0.781 134 A CB 0.208 19.213 19.000 0.008 0.000 1.019 134 A HN 0.842 nan 8.150 nan 0.000 0.490 135 D N 2.123 122.528 120.400 0.008 0.000 2.225 135 D HA 0.304 4.944 4.640 -0.001 0.000 0.248 135 D C -1.450 174.853 176.300 0.006 0.000 1.096 135 D CA -1.744 52.260 54.000 0.007 0.000 0.863 135 D CB 1.416 42.221 40.800 0.007 0.000 1.156 135 D HN 0.197 nan 8.370 nan 0.000 0.450 136 P HA -0.079 nan 4.420 nan 0.000 0.220 136 P C 0.438 177.740 177.300 0.004 0.000 1.148 136 P CA 0.932 64.034 63.100 0.004 0.000 0.803 136 P CB 0.364 32.066 31.700 0.003 0.000 0.782 137 E N -0.448 119.755 120.200 0.005 0.000 2.502 137 E HA 0.300 4.649 4.350 -0.001 0.000 0.194 137 E C 0.506 177.109 176.600 0.005 0.000 1.062 137 E CA 0.095 56.498 56.400 0.005 0.000 0.867 137 E CB -0.189 29.514 29.700 0.005 0.000 0.888 137 E HN 0.213 nan 8.360 nan 0.000 0.510 138 G N -0.316 108.488 108.800 0.006 0.000 3.014 138 G HA2 0.294 4.253 3.960 -0.001 0.000 0.683 138 G HA3 0.294 4.253 3.960 -0.001 0.000 0.683 138 G C 0.071 174.976 174.900 0.008 0.000 1.271 138 G CA -0.648 44.456 45.100 0.007 0.000 0.843 138 G HN 0.527 nan 8.290 nan 0.000 0.612 139 G N 0.774 109.579 108.800 0.009 0.000 2.548 139 G HA2 0.372 4.331 3.960 -0.001 0.000 0.208 139 G HA3 0.372 4.331 3.960 -0.001 0.000 0.208 139 G C -0.438 174.469 174.900 0.012 0.000 1.308 139 G CA 0.395 45.502 45.100 0.011 0.000 0.924 139 G HN 1.488 nan 8.290 nan 0.000 0.540 140 E N -0.363 119.845 120.200 0.014 0.000 2.367 140 E HA 0.679 5.028 4.350 -0.001 0.000 0.273 140 E C -0.192 176.418 176.600 0.017 0.000 0.903 140 E CA -0.903 55.507 56.400 0.016 0.000 0.764 140 E CB 2.162 31.874 29.700 0.020 0.000 1.252 140 E HN 0.589 nan 8.360 nan 0.000 0.446 141 R N 0.467 120.977 120.500 0.018 0.000 2.807 141 R HA 0.754 5.094 4.340 -0.001 0.000 0.276 141 R C -1.139 175.177 176.300 0.027 0.000 0.979 141 R CA -1.021 55.090 56.100 0.018 0.000 0.928 141 R CB 2.033 32.340 30.300 0.012 0.000 1.191 141 R HN 0.493 nan 8.270 nan 0.000 0.471 142 A N 1.533 124.375 122.820 0.035 0.000 2.317 142 A HA 0.550 4.869 4.320 -0.001 0.000 0.327 142 A C -0.610 177.003 177.584 0.048 0.000 1.178 142 A CA -0.602 51.466 52.037 0.051 0.000 0.817 142 A CB 1.242 20.293 19.000 0.084 0.000 1.189 142 A HN 0.382 nan 8.150 nan 0.000 0.489 143 V N 4.428 124.368 119.914 0.043 0.000 2.304 143 V HA 0.308 4.427 4.120 -0.001 0.000 0.278 143 V C -0.432 175.688 176.094 0.044 0.000 1.018 143 V CA 0.035 62.355 62.300 0.034 0.000 0.814 143 V CB 0.548 32.382 31.823 0.018 0.000 1.021 143 V HN 0.724 nan 8.190 nan 0.000 0.440 144 I N 3.982 124.591 120.570 0.066 0.000 2.330 144 I HA 0.373 4.542 4.170 -0.001 0.000 0.289 144 I C 0.230 176.377 176.117 0.051 0.000 1.001 144 I CA 0.007 61.352 61.300 0.074 0.000 1.193 144 I CB 1.806 39.899 38.000 0.156 0.000 1.345 144 I HN 0.444 nan 8.210 nan 0.000 0.461 145 T N 7.622 122.186 114.554 0.015 0.000 2.758 145 T HA 0.536 4.886 4.350 -0.001 0.000 0.285 145 T C -0.150 174.535 174.700 -0.024 0.000 0.981 145 T CA -0.430 61.668 62.100 -0.003 0.000 0.965 145 T CB 0.676 69.529 68.868 -0.026 0.000 0.927 145 T HN 0.271 nan 8.240 nan 0.000 0.448 146 L N 3.712 124.951 121.223 0.025 0.000 2.272 146 L HA 0.567 4.906 4.340 -0.001 0.000 0.289 146 L C -0.113 176.769 176.870 0.020 0.000 1.032 146 L CA -0.777 54.114 54.840 0.086 0.000 0.810 146 L CB 1.006 43.240 42.059 0.292 0.000 1.205 146 L HN 0.511 nan 8.230 nan 0.000 0.422 147 D N 2.992 123.278 120.400 -0.191 0.000 2.421 147 D HA 0.523 5.162 4.640 -0.001 0.000 0.254 147 D C -0.461 175.801 176.300 -0.064 0.000 1.238 147 D CA -0.132 53.799 54.000 -0.115 0.000 0.919 147 D CB 1.770 42.470 40.800 -0.166 0.000 1.152 147 D HN 0.608 nan 8.370 nan 0.000 0.552 148 G N 2.101 110.973 108.800 0.121 0.000 2.519 148 G HA2 0.429 4.388 3.960 -0.001 0.000 0.307 148 G HA3 0.429 4.388 3.960 -0.001 0.000 0.307 148 G C -0.727 174.217 174.900 0.073 0.000 1.266 148 G CA -0.859 44.360 45.100 0.197 0.000 0.970 148 G HN 0.345 nan 8.290 nan 0.000 0.481 149 K N 0.220 120.660 120.400 0.067 0.000 2.350 149 K HA 0.217 4.537 4.320 -0.001 0.000 0.279 149 K C -0.727 175.876 176.600 0.005 0.000 1.027 149 K CA -0.525 55.785 56.287 0.039 0.000 0.969 149 K CB 0.440 32.958 32.500 0.030 0.000 0.954 149 K HN 0.487 nan 8.250 nan 0.000 0.474 150 Y N 5.177 125.387 120.300 -0.150 0.000 2.377 150 Y HA 0.233 4.783 4.550 -0.001 0.000 0.330 150 Y C -1.077 174.784 175.900 -0.065 0.000 1.108 150 Y CA -0.268 57.704 58.100 -0.213 0.000 1.308 150 Y CB 0.376 38.675 38.460 -0.267 0.000 1.216 150 Y HN 0.385 nan 8.280 nan 0.000 0.518 151 L N 9.882 130.749 121.223 -0.593 0.000 2.343 151 L HA 0.446 4.785 4.340 -0.001 0.000 0.278 151 L C -2.366 174.045 176.870 -0.765 0.000 0.996 151 L CA -2.172 52.339 54.840 -0.547 0.000 0.831 151 L CB 1.899 43.816 42.059 -0.237 0.000 1.232 151 L HN 0.543 nan 8.230 nan 0.000 0.413 152 P HA 0.111 nan 4.420 nan 0.000 0.278 152 P C -0.552 176.672 177.300 -0.127 0.000 1.238 152 P CA -0.249 62.596 63.100 -0.425 0.000 0.794 152 P CB 1.290 32.870 31.700 -0.200 0.000 0.955 153 T N 3.534 118.086 114.554 -0.003 0.000 2.733 153 T HA 0.279 4.628 4.350 -0.001 0.000 0.294 153 T C 0.072 174.807 174.700 0.059 0.000 0.956 153 T CA -0.271 61.852 62.100 0.038 0.000 0.987 153 T CB 0.177 69.079 68.868 0.056 0.000 0.920 153 T HN 0.277 nan 8.240 nan 0.000 0.470 154 K N 3.426 123.868 120.400 0.070 0.000 2.267 154 K HA 0.584 4.903 4.320 -0.001 0.000 0.246 154 K C -2.340 174.321 176.600 0.103 0.000 0.954 154 K CA -1.971 54.362 56.287 0.076 0.000 0.824 154 K CB 1.001 33.543 32.500 0.071 0.000 1.167 154 K HN 0.316 nan 8.250 nan 0.000 0.431 155 P HA 0.055 nan 4.420 nan 0.000 0.268 155 P C -1.015 176.331 177.300 0.077 0.000 1.208 155 P CA -0.109 62.983 63.100 -0.014 0.000 0.777 155 P CB 0.250 31.922 31.700 -0.046 0.000 0.875 156 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 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574