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_E 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 4.489 124.294 119.800 0.009 0.000 2.375 3 Q HA 0.698 5.037 4.340 -0.001 0.000 0.271 3 Q C -1.241 174.763 176.000 0.007 0.000 1.074 3 Q CA -0.773 55.034 55.803 0.007 0.000 0.808 3 Q CB 2.407 31.149 28.738 0.007 0.000 1.327 3 Q HN 0.700 nan 8.270 nan 0.000 0.441 4 S N 0.797 116.500 115.700 0.004 0.000 2.588 4 S HA 0.618 5.087 4.470 -0.001 0.000 0.275 4 S C -0.638 173.962 174.600 0.000 0.000 1.130 4 S CA -0.895 57.306 58.200 0.003 0.000 0.855 4 S CB 2.368 65.569 63.200 0.002 0.000 1.116 4 S HN 0.368 nan 8.310 nan 0.000 0.472 5 Q N 0.893 120.692 119.800 -0.002 0.000 2.226 5 Q HA 0.517 4.856 4.340 -0.001 0.000 0.256 5 Q C 0.584 176.581 176.000 -0.005 0.000 0.962 5 Q CA -0.549 55.252 55.803 -0.004 0.000 0.887 5 Q CB 1.768 30.503 28.738 -0.006 0.000 1.282 5 Q HN 0.928 nan 8.270 nan 0.000 0.449 6 I N -2.373 118.194 120.570 -0.005 0.000 4.327 6 I HA 0.350 4.519 4.170 -0.001 0.000 0.331 6 I C 0.038 176.151 176.117 -0.007 0.000 1.348 6 I CA -0.277 61.020 61.300 -0.006 0.000 1.152 6 I CB 0.671 38.668 38.000 -0.005 0.000 1.151 6 I HN 0.252 nan 8.210 nan 0.000 0.410 7 N N 2.178 120.874 118.700 -0.007 0.000 2.448 7 N HA 0.283 5.023 4.740 -0.001 0.000 0.279 7 N C 0.858 176.363 175.510 -0.008 0.000 1.025 7 N CA -0.844 52.202 53.050 -0.007 0.000 0.898 7 N CB 1.550 40.034 38.487 -0.006 0.000 1.303 7 N HN 0.267 nan 8.380 nan 0.000 0.495 8 R N 2.621 123.115 120.500 -0.010 0.000 2.237 8 R HA 0.018 4.357 4.340 -0.001 0.000 0.219 8 R C 0.108 176.402 176.300 -0.011 0.000 1.080 8 R CA 0.806 56.898 56.100 -0.013 0.000 0.995 8 R CB -0.243 30.048 30.300 -0.015 0.000 0.875 8 R HN 0.370 nan 8.270 nan 0.000 0.462 9 N N 1.119 119.814 118.700 -0.008 0.000 2.396 9 N HA -0.044 4.696 4.740 -0.001 0.000 0.180 9 N C 1.595 177.102 175.510 -0.005 0.000 1.028 9 N CA 0.768 53.814 53.050 -0.006 0.000 0.893 9 N CB -0.019 38.465 38.487 -0.005 0.000 0.967 9 N HN 0.225 nan 8.380 nan 0.000 0.440 10 I N 1.056 121.623 120.570 -0.005 0.000 2.179 10 I HA -0.170 3.999 4.170 -0.001 0.000 0.242 10 I C 2.108 178.222 176.117 -0.005 0.000 1.088 10 I CA 1.094 62.392 61.300 -0.004 0.000 1.357 10 I CB -0.609 37.389 38.000 -0.004 0.000 1.051 10 I HN 0.093 nan 8.210 nan 0.000 0.409 11 R N 0.468 120.964 120.500 -0.008 0.000 2.119 11 R HA 0.039 4.378 4.340 -0.001 0.000 0.222 11 R C 2.269 178.564 176.300 -0.008 0.000 1.088 11 R CA 0.657 56.751 56.100 -0.009 0.000 0.984 11 R CB -0.510 29.780 30.300 -0.016 0.000 0.884 11 R HN 0.388 nan 8.270 nan 0.000 0.447 12 L N 0.602 121.820 121.223 -0.009 0.000 2.141 12 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 12 L C 1.630 178.500 176.870 -0.000 0.000 1.094 12 L CA 1.012 55.849 54.840 -0.006 0.000 0.763 12 L CB -0.366 41.688 42.059 -0.008 0.000 0.908 12 L HN 0.017 nan 8.230 nan 0.000 0.437 13 D N 0.106 120.506 120.400 -0.000 0.000 2.117 13 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 13 D C 2.059 178.362 176.300 0.004 0.000 0.982 13 D CA 0.917 54.918 54.000 0.002 0.000 0.828 13 D CB -0.103 40.698 40.800 0.001 0.000 0.967 13 D HN 0.107 nan 8.370 nan 0.000 0.464 14 L N 1.119 122.344 121.223 0.003 0.000 2.042 14 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 14 L C 2.096 178.973 176.870 0.011 0.000 1.076 14 L CA 1.830 56.673 54.840 0.005 0.000 0.749 14 L CB -0.896 41.164 42.059 0.003 0.000 0.893 14 L HN -0.017 nan 8.230 nan 0.000 0.432 15 A N -0.720 122.107 122.820 0.011 0.000 1.908 15 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 15 A C 2.002 179.604 177.584 0.029 0.000 1.181 15 A CA 2.033 54.084 52.037 0.023 0.000 0.627 15 A CB -0.909 18.101 19.000 0.017 0.000 0.818 15 A HN 0.570 nan 8.150 nan 0.000 0.445 16 D N -0.062 120.350 120.400 0.020 0.000 2.144 16 D HA -0.036 4.603 4.640 -0.001 0.000 0.199 16 D C 2.189 178.498 176.300 0.016 0.000 0.984 16 D CA 1.450 55.461 54.000 0.020 0.000 0.834 16 D CB -0.390 40.418 40.800 0.014 0.000 0.955 16 D HN 0.458 nan 8.370 nan 0.000 0.465 17 A N 0.699 123.527 122.820 0.012 0.000 1.897 17 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 17 A C 2.368 179.956 177.584 0.007 0.000 1.181 17 A CA 0.599 52.640 52.037 0.007 0.000 0.620 17 A CB -0.625 18.378 19.000 0.005 0.000 0.821 17 A HN 0.148 nan 8.150 nan 0.000 0.443 18 I N -0.113 120.466 120.570 0.014 0.000 2.163 18 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 18 I C 2.350 178.471 176.117 0.008 0.000 1.085 18 I CA 1.277 62.587 61.300 0.016 0.000 1.347 18 I CB -0.313 37.708 38.000 0.035 0.000 1.044 18 I HN 0.306 nan 8.210 nan 0.000 0.408 19 L N -0.377 120.860 121.223 0.024 0.000 2.083 19 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 19 L C 2.523 179.386 176.870 -0.011 0.000 1.083 19 L CA 0.854 55.703 54.840 0.014 0.000 0.752 19 L CB -0.504 41.586 42.059 0.052 0.000 0.899 19 L HN 0.288 nan 8.230 nan 0.000 0.433 20 L N -0.751 120.469 121.223 -0.004 0.000 2.093 20 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 20 L C 2.749 179.607 176.870 -0.020 0.000 1.085 20 L CA 1.732 56.566 54.840 -0.010 0.000 0.755 20 L CB -0.526 41.531 42.059 -0.004 0.000 0.904 20 L HN 0.155 nan 8.230 nan 0.000 0.435 21 S N -0.629 115.059 115.700 -0.020 0.000 2.359 21 S HA -0.298 4.171 4.470 -0.001 0.000 0.224 21 S C 2.226 176.800 174.600 -0.044 0.000 1.035 21 S CA 1.884 60.068 58.200 -0.026 0.000 1.018 21 S CB -0.342 62.846 63.200 -0.020 0.000 0.876 21 S HN 0.535 nan 8.310 nan 0.000 0.448 22 K N 0.426 120.787 120.400 -0.064 0.000 2.057 22 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 22 K C 2.137 178.676 176.600 -0.102 0.000 1.049 22 K CA 1.293 57.513 56.287 -0.111 0.000 0.931 22 K CB -0.521 31.865 32.500 -0.190 0.000 0.714 22 K HN 0.405 nan 8.250 nan 0.000 0.440 23 A N 1.218 123.993 122.820 -0.076 0.000 1.930 23 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 23 A C 1.877 179.435 177.584 -0.043 0.000 1.175 23 A CA 1.457 53.459 52.037 -0.059 0.000 0.627 23 A CB -0.283 18.695 19.000 -0.037 0.000 0.815 23 A HN 0.305 nan 8.150 nan 0.000 0.443 24 K N -0.104 120.275 120.400 -0.036 0.000 2.147 24 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 24 K C 1.622 178.204 176.600 -0.030 0.000 1.049 24 K CA 1.485 57.755 56.287 -0.027 0.000 0.936 24 K CB -0.090 32.397 32.500 -0.021 0.000 0.722 24 K HN 0.400 nan 8.250 nan 0.000 0.446 25 K N 0.412 120.789 120.400 -0.039 0.000 2.459 25 K HA -0.058 4.261 4.320 -0.001 0.000 0.193 25 K C -0.101 176.472 176.600 -0.045 0.000 1.030 25 K CA 0.386 56.650 56.287 -0.039 0.000 1.026 25 K CB 0.223 32.698 32.500 -0.042 0.000 0.809 25 K HN 0.027 nan 8.250 nan 0.000 0.504 26 D N 0.895 121.263 120.400 -0.052 0.000 2.837 26 D HA -0.178 4.462 4.640 -0.001 0.000 0.230 26 D C -0.877 175.380 176.300 -0.070 0.000 1.152 26 D CA 0.490 54.457 54.000 -0.054 0.000 0.736 26 D CB -1.140 39.639 40.800 -0.036 0.000 1.084 26 D HN 0.144 nan 8.370 nan 0.000 0.429 27 L N 0.285 121.448 121.223 -0.100 0.000 2.436 27 L HA 0.335 4.674 4.340 -0.001 0.000 0.265 27 L C 1.172 177.931 176.870 -0.185 0.000 1.168 27 L CA -0.078 54.688 54.840 -0.123 0.000 0.815 27 L CB 1.128 43.106 42.059 -0.135 0.000 1.109 27 L HN 0.221 nan 8.230 nan 0.000 0.462 28 S N 0.527 116.137 115.700 -0.150 0.000 2.651 28 S HA 0.376 4.845 4.470 -0.001 0.000 0.291 28 S C 0.704 175.187 174.600 -0.195 0.000 1.141 28 S CA -0.701 57.402 58.200 -0.163 0.000 1.027 28 S CB 0.957 64.137 63.200 -0.033 0.000 1.043 28 S HN 0.390 nan 8.310 nan 0.000 0.530 29 F N 0.935 120.888 119.950 0.006 0.000 2.186 29 F HA 0.061 4.587 4.527 -0.002 0.000 0.299 29 F C 2.769 178.575 175.800 0.010 0.000 1.090 29 F CA 1.276 59.279 58.000 0.006 0.000 1.307 29 F CB -1.039 37.963 39.000 0.003 0.000 1.019 29 F HN 0.784 nan 8.300 nan 0.000 0.489 30 A N 0.620 123.544 122.820 0.172 0.000 1.902 30 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 30 A C 2.223 179.846 177.584 0.066 0.000 1.181 30 A CA 1.888 53.987 52.037 0.104 0.000 0.623 30 A CB -0.945 18.099 19.000 0.075 0.000 0.818 30 A HN 0.557 nan 8.150 nan 0.000 0.443 31 E N -0.134 120.088 120.200 0.037 0.000 2.110 31 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 31 E C 1.876 178.490 176.600 0.023 0.000 0.988 31 E CA 1.383 57.793 56.400 0.017 0.000 0.804 31 E CB -0.487 29.209 29.700 -0.006 0.000 0.745 31 E HN 0.616 nan 8.360 nan 0.000 0.458 32 I N 1.561 122.147 120.570 0.028 0.000 2.315 32 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 32 I C 2.601 178.757 176.117 0.066 0.000 1.117 32 I CA 1.167 62.490 61.300 0.039 0.000 1.404 32 I CB -0.207 37.820 38.000 0.046 0.000 1.071 32 I HN 0.240 nan 8.210 nan 0.000 0.419 33 A N -0.417 122.456 122.820 0.088 0.000 2.067 33 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 33 A C 0.915 178.535 177.584 0.060 0.000 1.156 33 A CA 0.184 52.272 52.037 0.085 0.000 0.683 33 A CB -0.573 18.488 19.000 0.101 0.000 0.808 33 A HN 0.399 nan 8.150 nan 0.000 0.455 34 D N -0.979 119.450 120.400 0.048 0.000 2.583 34 D HA 0.304 4.944 4.640 -0.001 0.000 0.232 34 D C 1.338 177.655 176.300 0.029 0.000 1.128 34 D CA 1.858 55.878 54.000 0.034 0.000 0.859 34 D CB 0.067 40.882 40.800 0.026 0.000 1.169 34 D HN 0.573 nan 8.370 nan 0.000 0.481 35 G N 2.529 111.343 108.800 0.023 0.000 2.199 35 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.254 35 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.254 35 G C 1.244 176.157 174.900 0.022 0.000 0.982 35 G CA 0.534 45.645 45.100 0.019 0.000 0.632 35 G HN 0.593 nan 8.290 nan 0.000 0.529 36 T N 0.078 114.651 114.554 0.031 0.000 3.067 36 T HA 0.387 4.737 4.350 -0.001 0.000 0.257 36 T C 2.171 176.885 174.700 0.023 0.000 1.105 36 T CA 2.048 64.170 62.100 0.035 0.000 1.104 36 T CB -0.429 68.473 68.868 0.057 0.000 0.925 36 T HN 2.015 nan 8.240 nan 0.000 0.498 37 G N 1.197 110.006 108.800 0.015 0.000 2.168 37 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.263 37 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.263 37 G C 0.003 174.896 174.900 -0.011 0.000 0.977 37 G CA 0.336 45.436 45.100 -0.000 0.000 0.659 37 G HN 0.530 nan 8.290 nan 0.000 0.533 38 L N -0.018 121.212 121.223 0.013 0.000 2.342 38 L HA 0.807 5.146 4.340 -0.001 0.000 0.271 38 L C 0.894 177.797 176.870 0.055 0.000 1.008 38 L CA -0.832 54.016 54.840 0.013 0.000 0.818 38 L CB 1.909 44.009 42.059 0.068 0.000 1.296 38 L HN 0.236 nan 8.230 nan 0.000 0.427 39 A N 1.101 123.951 122.820 0.049 0.000 2.483 39 A HA 0.120 4.439 4.320 -0.001 0.000 0.238 39 A C 1.204 178.851 177.584 0.105 0.000 1.070 39 A CA -0.011 52.062 52.037 0.061 0.000 0.770 39 A CB 0.170 19.197 19.000 0.045 0.000 1.008 39 A HN 0.981 nan 8.150 nan 0.000 0.497 40 E N 2.407 122.648 120.200 0.069 0.000 2.118 40 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 40 E C 1.737 178.359 176.600 0.037 0.000 0.992 40 E CA 1.462 57.903 56.400 0.068 0.000 0.804 40 E CB -0.368 29.369 29.700 0.061 0.000 0.741 40 E HN 0.676 nan 8.360 nan 0.000 0.458 41 A N 0.874 123.709 122.820 0.025 0.000 1.933 41 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 41 A C 2.010 179.600 177.584 0.010 0.000 1.175 41 A CA 1.365 53.394 52.037 -0.013 0.000 0.628 41 A CB -0.842 18.151 19.000 -0.012 0.000 0.814 41 A HN 0.462 nan 8.150 nan 0.000 0.444 42 F N 0.310 120.237 119.950 -0.038 0.000 2.163 42 F HA -0.075 4.452 4.527 -0.001 0.000 0.297 42 F C 2.183 177.973 175.800 -0.017 0.000 1.094 42 F CA 1.714 59.701 58.000 -0.023 0.000 1.290 42 F CB -0.075 38.916 39.000 -0.015 0.000 1.017 42 F HN 0.019 nan 8.300 nan 0.000 0.483 43 V N -0.336 119.647 119.914 0.115 0.000 2.358 43 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 43 V C 2.285 178.349 176.094 -0.051 0.000 1.047 43 V CA 2.327 64.655 62.300 0.047 0.000 1.035 43 V CB -1.119 30.781 31.823 0.129 0.000 0.658 43 V HN 0.388 nan 8.190 nan 0.000 0.452 44 T N 0.504 115.016 114.554 -0.071 0.000 2.746 44 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 44 T C 2.083 176.647 174.700 -0.227 0.000 1.039 44 T CA 1.567 63.556 62.100 -0.184 0.000 1.142 44 T CB -0.400 68.220 68.868 -0.413 0.000 0.866 44 T HN 0.564 nan 8.240 nan 0.000 0.444 45 A N 1.469 124.141 122.820 -0.245 0.000 1.902 45 A HA 0.119 4.438 4.320 -0.001 0.000 0.217 45 A C 2.644 180.075 177.584 -0.255 0.000 1.181 45 A CA 1.863 53.748 52.037 -0.252 0.000 0.623 45 A CB -1.097 17.742 19.000 -0.268 0.000 0.818 45 A HN 0.508 nan 8.150 nan 0.000 0.443 46 A N -0.042 122.583 122.820 -0.325 0.000 1.877 46 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 46 A C 2.139 179.657 177.584 -0.111 0.000 1.186 46 A CA 1.530 53.422 52.037 -0.241 0.000 0.620 46 A CB -0.689 18.160 19.000 -0.252 0.000 0.822 46 A HN 0.493 nan 8.150 nan 0.000 0.443 47 L N -0.788 120.398 121.223 -0.061 0.000 2.079 47 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 47 L C 1.807 178.677 176.870 -0.001 0.000 1.081 47 L CA 0.886 55.732 54.840 0.009 0.000 0.752 47 L CB -0.496 41.628 42.059 0.108 0.000 0.896 47 L HN 0.338 nan 8.230 nan 0.000 0.433 48 L N -0.291 120.906 121.223 -0.044 0.000 2.629 48 L HA 0.210 4.549 4.340 -0.001 0.000 0.230 48 L C 1.262 178.098 176.870 -0.056 0.000 1.151 48 L CA 0.417 55.230 54.840 -0.045 0.000 0.924 48 L CB -0.267 41.740 42.059 -0.086 0.000 1.137 48 L HN 0.482 nan 8.230 nan 0.000 0.457 49 G N -0.162 108.601 108.800 -0.063 0.000 2.141 49 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.231 49 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.231 49 G C 0.681 175.537 174.900 -0.073 0.000 0.984 49 G CA -0.073 44.993 45.100 -0.056 0.000 0.660 49 G HN 0.348 nan 8.290 nan 0.000 0.525 50 Q N -0.843 118.892 119.800 -0.109 0.000 2.189 50 Q HA 0.277 4.616 4.340 -0.001 0.000 0.223 50 Q C 0.738 176.652 176.000 -0.144 0.000 0.828 50 Q CA 0.621 56.358 55.803 -0.110 0.000 0.967 50 Q CB 0.920 29.591 28.738 -0.112 0.000 1.139 50 Q HN 0.643 nan 8.270 nan 0.000 0.497 51 Q N -0.586 119.092 119.800 -0.204 0.000 2.511 51 Q HA 0.722 5.061 4.340 -0.001 0.000 0.289 51 Q C -1.326 174.577 176.000 -0.162 0.000 1.021 51 Q CA -0.631 55.017 55.803 -0.258 0.000 0.785 51 Q CB 2.121 30.410 28.738 -0.748 0.000 1.472 51 Q HN 0.060 nan 8.270 nan 0.000 0.411 52 A N 1.277 124.073 122.820 -0.041 0.000 2.312 52 A HA 0.744 5.063 4.320 -0.001 0.000 0.326 52 A C -0.622 177.037 177.584 0.125 0.000 1.172 52 A CA -0.500 51.556 52.037 0.033 0.000 0.821 52 A CB 0.525 19.563 19.000 0.063 0.000 1.166 52 A HN 0.557 nan 8.150 nan 0.000 0.493 53 L N 2.921 124.199 121.223 0.093 0.000 2.334 53 L HA 0.377 4.716 4.340 -0.001 0.000 0.277 53 L C -1.987 174.953 176.870 0.117 0.000 1.075 53 L CA -1.983 52.950 54.840 0.155 0.000 0.804 53 L CB 1.402 43.522 42.059 0.101 0.000 1.174 53 L HN 0.480 nan 8.230 nan 0.000 0.438 54 P HA -0.003 nan 4.420 nan 0.000 0.268 54 P C 0.194 177.524 177.300 0.051 0.000 1.208 54 P CA -0.126 63.013 63.100 0.064 0.000 0.777 54 P CB 0.694 32.420 31.700 0.044 0.000 0.875 55 A N 2.101 124.942 122.820 0.035 0.000 1.917 55 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 55 A C 1.728 179.328 177.584 0.026 0.000 1.182 55 A CA 2.118 54.172 52.037 0.028 0.000 0.633 55 A CB -1.291 17.721 19.000 0.020 0.000 0.819 55 A HN 0.496 nan 8.150 nan 0.000 0.448 56 D N -0.337 120.077 120.400 0.024 0.000 2.178 56 D HA 0.027 4.667 4.640 -0.001 0.000 0.202 56 D C 2.169 178.486 176.300 0.028 0.000 0.974 56 D CA 1.371 55.384 54.000 0.022 0.000 0.841 56 D CB -0.318 40.492 40.800 0.016 0.000 0.953 56 D HN 0.446 nan 8.370 nan 0.000 0.478 57 A N 0.806 123.650 122.820 0.039 0.000 1.929 57 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 57 A C 2.282 179.895 177.584 0.049 0.000 1.176 57 A CA 1.668 53.736 52.037 0.051 0.000 0.628 57 A CB -0.605 18.442 19.000 0.077 0.000 0.816 57 A HN 0.200 nan 8.150 nan 0.000 0.444 58 A N 0.131 122.980 122.820 0.047 0.000 1.883 58 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 58 A C 2.260 179.861 177.584 0.028 0.000 1.186 58 A CA 1.680 53.740 52.037 0.038 0.000 0.624 58 A CB -0.511 18.509 19.000 0.034 0.000 0.822 58 A HN 0.535 nan 8.150 nan 0.000 0.444 59 R N -1.345 119.170 120.500 0.024 0.000 2.081 59 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 59 R C 2.150 178.461 176.300 0.018 0.000 1.131 59 R CA 1.412 57.523 56.100 0.018 0.000 0.960 59 R CB -0.551 29.759 30.300 0.016 0.000 0.856 59 R HN 0.505 nan 8.270 nan 0.000 0.436 60 L N 1.005 122.241 121.223 0.022 0.000 2.017 60 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 60 L C 2.300 179.183 176.870 0.022 0.000 1.073 60 L CA 1.639 56.491 54.840 0.021 0.000 0.745 60 L CB -0.509 41.564 42.059 0.024 0.000 0.894 60 L HN 0.084 nan 8.230 nan 0.000 0.432 61 V N -2.327 117.604 119.914 0.029 0.000 2.515 61 V HA 0.023 4.142 4.120 -0.001 0.000 0.250 61 V C 2.324 178.430 176.094 0.019 0.000 1.058 61 V CA 1.511 63.828 62.300 0.029 0.000 1.064 61 V CB -1.873 29.976 31.823 0.042 0.000 0.675 61 V HN 0.420 nan 8.190 nan 0.000 0.461 62 G N 0.069 108.880 108.800 0.018 0.000 2.422 62 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.218 62 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.218 62 G C 1.725 176.630 174.900 0.008 0.000 1.146 62 G CA 1.173 46.280 45.100 0.012 0.000 0.769 62 G HN 0.901 nan 8.290 nan 0.000 0.547 63 A N 0.818 123.643 122.820 0.008 0.000 1.930 63 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 63 A C 2.292 179.877 177.584 0.002 0.000 1.175 63 A CA 1.817 53.857 52.037 0.005 0.000 0.627 63 A CB -0.282 18.721 19.000 0.006 0.000 0.815 63 A HN 0.381 nan 8.150 nan 0.000 0.443 64 K N -0.772 119.630 120.400 0.002 0.000 2.217 64 K HA 0.106 4.425 4.320 -0.001 0.000 0.202 64 K C 1.130 177.723 176.600 -0.010 0.000 1.051 64 K CA 0.908 57.193 56.287 -0.004 0.000 0.952 64 K CB -0.140 32.358 32.500 -0.002 0.000 0.736 64 K HN 0.428 nan 8.250 nan 0.000 0.453 65 L N 0.225 121.444 121.223 -0.007 0.000 2.640 65 L HA 0.074 4.413 4.340 -0.001 0.000 0.230 65 L C -0.187 176.678 176.870 -0.008 0.000 1.123 65 L CA -0.144 54.689 54.840 -0.012 0.000 0.900 65 L CB 0.174 42.228 42.059 -0.007 0.000 1.146 65 L HN 0.153 nan 8.230 nan 0.000 0.484 66 D N 1.007 121.404 120.400 -0.005 0.000 2.746 66 D HA -0.193 4.446 4.640 -0.001 0.000 0.236 66 D C -0.228 176.071 176.300 -0.001 0.000 1.129 66 D CA 0.565 54.563 54.000 -0.003 0.000 0.691 66 D CB -0.970 39.827 40.800 -0.006 0.000 1.077 66 D HN 0.138 nan 8.370 nan 0.000 0.432 67 L N 0.594 121.818 121.223 0.001 0.000 2.395 67 L HA 0.315 4.654 4.340 -0.001 0.000 0.269 67 L C 1.317 178.189 176.870 0.003 0.000 1.133 67 L CA -0.681 54.160 54.840 0.003 0.000 0.812 67 L CB 0.589 42.652 42.059 0.006 0.000 1.125 67 L HN 0.161 nan 8.230 nan 0.000 0.452 68 D N 0.521 120.923 120.400 0.003 0.000 2.411 68 D HA 0.022 4.661 4.640 -0.001 0.000 0.251 68 D C 0.634 176.937 176.300 0.004 0.000 1.201 68 D CA -0.471 53.531 54.000 0.003 0.000 0.996 68 D CB 0.697 41.499 40.800 0.002 0.000 1.101 68 D HN 0.336 nan 8.370 nan 0.000 0.504 69 E N -0.250 119.952 120.200 0.004 0.000 2.106 69 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 69 E C 1.305 177.908 176.600 0.005 0.000 0.984 69 E CA 0.999 57.402 56.400 0.005 0.000 0.806 69 E CB -0.199 29.503 29.700 0.004 0.000 0.750 69 E HN 0.497 nan 8.360 nan 0.000 0.458 70 D N 0.185 120.588 120.400 0.004 0.000 2.178 70 D HA -0.060 4.579 4.640 -0.001 0.000 0.201 70 D C 1.971 178.274 176.300 0.005 0.000 0.980 70 D CA 0.784 54.786 54.000 0.004 0.000 0.842 70 D CB -0.115 40.687 40.800 0.003 0.000 0.948 70 D HN -0.012 nan 8.370 nan 0.000 0.472 71 S N 0.102 115.805 115.700 0.005 0.000 2.371 71 S HA -0.012 4.458 4.470 -0.001 0.000 0.224 71 S C 2.164 176.768 174.600 0.008 0.000 1.029 71 S CA 0.277 58.481 58.200 0.006 0.000 0.978 71 S CB 0.018 63.222 63.200 0.006 0.000 0.833 71 S HN 0.259 nan 8.310 nan 0.000 0.466 72 I N 1.055 121.631 120.570 0.009 0.000 2.286 72 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 72 I C 2.234 178.358 176.117 0.012 0.000 1.115 72 I CA 0.822 62.129 61.300 0.012 0.000 1.392 72 I CB -0.222 37.785 38.000 0.012 0.000 1.065 72 I HN 0.239 nan 8.210 nan 0.000 0.418 73 L N 0.448 121.677 121.223 0.010 0.000 2.093 73 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 73 L C 2.209 179.084 176.870 0.009 0.000 1.085 73 L CA 1.673 56.519 54.840 0.010 0.000 0.755 73 L CB -0.323 41.740 42.059 0.008 0.000 0.904 73 L HN 0.129 nan 8.230 nan 0.000 0.435 74 L N -1.320 119.907 121.223 0.007 0.000 2.141 74 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 74 L C 2.325 179.198 176.870 0.004 0.000 1.094 74 L CA 0.893 55.735 54.840 0.004 0.000 0.763 74 L CB -0.368 41.692 42.059 0.002 0.000 0.908 74 L HN 0.287 nan 8.230 nan 0.000 0.437 75 L N -0.866 120.361 121.223 0.007 0.000 2.362 75 L HA -0.115 4.224 4.340 -0.001 0.000 0.219 75 L C 1.215 178.093 176.870 0.013 0.000 1.134 75 L CA 0.517 55.361 54.840 0.006 0.000 0.807 75 L CB -0.172 41.895 42.059 0.013 0.000 0.927 75 L HN 0.387 nan 8.230 nan 0.000 0.447 79 P HA 0.266 nan 4.420 nan 0.000 0.279 79 P C -0.552 176.739 177.300 -0.015 0.000 1.252 79 P CA -0.628 62.462 63.100 -0.017 0.000 0.811 79 P CB 1.635 33.316 31.700 -0.032 0.000 1.035 80 L N 3.169 124.382 121.223 -0.016 0.000 2.312 80 L HA 0.236 4.575 4.340 -0.001 0.000 0.287 80 L C 0.455 177.311 176.870 -0.022 0.000 1.091 80 L CA -0.168 54.662 54.840 -0.016 0.000 0.846 80 L CB -0.858 41.194 42.059 -0.013 0.000 1.219 80 L HN 0.396 nan 8.230 nan 0.000 0.439 81 R N 3.278 123.763 120.500 -0.025 0.000 2.615 81 R HA 0.628 4.967 4.340 -0.001 0.000 0.270 81 R C 0.062 176.344 176.300 -0.031 0.000 1.081 81 R CA 0.041 56.122 56.100 -0.033 0.000 1.154 81 R CB 0.891 31.169 30.300 -0.036 0.000 1.063 81 R HN 0.863 nan 8.270 nan 0.000 0.519 82 G N 0.298 109.076 108.800 -0.036 0.000 2.486 82 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.220 82 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.220 82 G C 0.110 174.991 174.900 -0.031 0.000 1.313 82 G CA -0.472 44.609 45.100 -0.032 0.000 1.187 82 G HN 0.836 nan 8.290 nan 0.000 0.599 83 C N 1.112 120.391 119.300 -0.036 0.000 2.673 83 C HA 0.593 5.052 4.460 -0.001 0.000 0.264 83 C C 1.231 176.207 174.990 -0.024 0.000 1.304 83 C CA -0.525 58.473 59.018 -0.034 0.000 1.727 83 C CB -1.261 26.452 27.740 -0.046 0.000 1.932 83 C HN 0.572 nan 8.230 nan 0.000 0.563 84 I N 2.753 123.310 120.570 -0.022 0.000 2.371 84 I HA 0.175 4.345 4.170 -0.001 0.000 0.290 84 I C 1.361 177.467 176.117 -0.018 0.000 1.028 84 I CA 0.243 61.532 61.300 -0.018 0.000 1.345 84 I CB 0.858 38.844 38.000 -0.023 0.000 1.407 84 I HN 0.162 nan 8.210 nan 0.000 0.501 85 D N 3.858 124.250 120.400 -0.014 0.000 2.092 85 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 85 D C 0.614 176.904 176.300 -0.017 0.000 0.994 85 D CA 1.692 55.684 54.000 -0.013 0.000 0.828 85 D CB 0.253 41.048 40.800 -0.009 0.000 0.963 85 D HN 0.560 nan 8.370 nan 0.000 0.450 86 D N -1.627 118.759 120.400 -0.023 0.000 2.846 86 D HA 0.261 4.901 4.640 -0.001 0.000 0.279 86 D C 0.097 176.374 176.300 -0.040 0.000 1.222 86 D CA -0.302 53.682 54.000 -0.025 0.000 0.769 86 D CB -0.205 40.582 40.800 -0.022 0.000 1.299 86 D HN 0.184 nan 8.370 nan 0.000 0.537 87 R N -0.239 120.236 120.500 -0.042 0.000 1.680 87 R HA -0.192 4.147 4.340 -0.001 0.000 0.092 87 R C 0.085 176.315 176.300 -0.118 0.000 0.930 87 R CA 1.564 57.632 56.100 -0.053 0.000 1.943 87 R CB -1.097 29.180 30.300 -0.038 0.000 0.490 87 R HN 0.312 nan 8.270 nan 0.000 0.707 88 I N 2.406 122.879 120.570 -0.161 0.000 2.404 88 I HA 0.342 4.511 4.170 -0.001 0.000 0.293 88 I C -2.129 173.896 176.117 -0.155 0.000 0.992 88 I CA -2.756 58.349 61.300 -0.324 0.000 1.149 88 I CB 0.960 38.752 38.000 -0.347 0.000 1.315 88 I HN -0.065 nan 8.210 nan 0.000 0.446 89 P HA 0.169 nan 4.420 nan 0.000 0.269 89 P C 0.877 178.230 177.300 0.088 0.000 1.209 89 P CA -0.036 63.083 63.100 0.032 0.000 0.776 89 P CB 0.568 32.326 31.700 0.097 0.000 0.876 90 T N -2.612 111.971 114.554 0.048 0.000 3.037 90 T HA 0.044 4.393 4.350 -0.001 0.000 0.252 90 T C 0.477 175.204 174.700 0.044 0.000 1.073 90 T CA 0.109 62.221 62.100 0.021 0.000 1.091 90 T CB -0.510 68.355 68.868 -0.005 0.000 0.935 90 T HN 0.332 nan 8.240 nan 0.000 0.488 91 D N 2.669 123.115 120.400 0.076 0.000 2.390 91 D HA 0.246 4.885 4.640 -0.001 0.000 0.249 91 D C -1.518 174.860 176.300 0.130 0.000 1.144 91 D CA -2.042 52.006 54.000 0.080 0.000 0.880 91 D CB 1.473 42.320 40.800 0.079 0.000 1.182 91 D HN -0.059 nan 8.370 nan 0.000 0.451 92 P HA -0.089 nan 4.420 nan 0.000 0.215 92 P C 0.170 177.572 177.300 0.170 0.000 1.153 92 P CA 0.971 64.149 63.100 0.131 0.000 0.853 92 P CB -0.035 31.707 31.700 0.069 0.000 0.788 96 R N 0.729 121.280 120.500 0.085 0.000 2.120 96 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 96 R C 1.592 177.721 176.300 -0.285 0.000 1.123 96 R CA 1.816 57.843 56.100 -0.122 0.000 0.975 96 R CB -1.151 29.017 30.300 -0.219 0.000 0.866 96 R HN 0.412 nan 8.270 nan 0.000 0.446 97 F N -0.562 119.375 119.950 -0.021 0.000 2.186 97 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 97 F C 2.348 178.108 175.800 -0.067 0.000 1.090 97 F CA 1.034 59.020 58.000 -0.025 0.000 1.307 97 F CB -0.786 38.217 39.000 0.004 0.000 1.019 97 F HN 0.028 nan 8.300 nan 0.000 0.489 98 Y N 1.177 121.414 120.300 -0.104 0.000 2.163 98 Y HA -0.124 4.426 4.550 0.000 0.000 0.288 98 Y C 1.609 177.331 175.900 -0.296 0.000 1.136 98 Y CA 1.195 59.156 58.100 -0.232 0.000 1.147 98 Y CB -0.607 37.632 38.460 -0.368 0.000 0.987 98 Y HN 0.104 nan 8.280 nan 0.000 0.509 102 Q N 0.146 119.717 119.800 -0.382 0.000 2.167 102 Q HA 0.012 4.351 4.340 -0.001 0.000 0.202 102 Q C 1.895 177.779 176.000 -0.194 0.000 0.970 102 Q CA 2.041 57.670 55.803 -0.290 0.000 0.855 102 Q CB 0.145 28.708 28.738 -0.292 0.000 0.911 102 Q HN 0.510 nan 8.270 nan 0.000 0.438 103 V N -1.162 118.630 119.914 -0.203 0.000 2.500 103 V HA -0.137 3.982 4.120 -0.001 0.000 0.243 103 V C 1.060 176.894 176.094 -0.433 0.000 1.039 103 V CA 1.271 63.374 62.300 -0.329 0.000 1.053 103 V CB -0.294 31.291 31.823 -0.397 0.000 0.695 103 V HN 0.236 nan 8.190 nan 0.000 0.463 104 Y N 0.358 120.615 120.300 -0.072 0.000 2.481 104 Y HA 0.412 4.961 4.550 -0.002 0.000 0.247 104 Y C 2.179 178.047 175.900 -0.053 0.000 1.151 104 Y CA 0.125 58.195 58.100 -0.051 0.000 1.238 104 Y CB -0.098 38.337 38.460 -0.041 0.000 1.179 104 Y HN 0.171 nan 8.280 nan 0.000 0.524 105 G N 0.289 109.105 108.800 0.028 0.000 2.440 105 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 105 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 105 G C 1.774 176.679 174.900 0.007 0.000 1.154 105 G CA 1.930 47.031 45.100 0.001 0.000 0.767 105 G HN 0.423 nan 8.290 nan 0.000 0.552 106 T N -1.817 112.737 114.554 0.001 0.000 2.904 106 T HA -0.062 4.287 4.350 -0.001 0.000 0.267 106 T C 2.305 177.023 174.700 0.029 0.000 1.059 106 T CA 1.884 63.991 62.100 0.011 0.000 1.137 106 T CB -0.585 68.285 68.868 0.003 0.000 0.879 106 T HN 0.155 nan 8.240 nan 0.000 0.467 107 T N 2.321 116.909 114.554 0.056 0.000 2.821 107 T HA 0.153 4.502 4.350 -0.001 0.000 0.267 107 T C 1.878 176.615 174.700 0.062 0.000 1.046 107 T CA 0.906 63.058 62.100 0.086 0.000 1.139 107 T CB -0.482 68.499 68.868 0.189 0.000 0.871 107 T HN 0.282 nan 8.240 nan 0.000 0.454 108 L N 0.758 122.014 121.223 0.056 0.000 2.046 108 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 108 L C 2.682 179.523 176.870 -0.048 0.000 1.077 108 L CA 1.445 56.291 54.840 0.010 0.000 0.747 108 L CB -0.453 41.610 42.059 0.008 0.000 0.896 108 L HN 0.219 nan 8.230 nan 0.000 0.432 109 K N 0.305 120.670 120.400 -0.059 0.000 2.002 109 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 109 K C 2.159 178.649 176.600 -0.183 0.000 1.048 109 K CA 1.503 57.694 56.287 -0.160 0.000 0.930 109 K CB -0.155 32.319 32.500 -0.043 0.000 0.714 109 K HN 0.253 nan 8.250 nan 0.000 0.438 110 A N 1.374 124.184 122.820 -0.017 0.000 1.883 110 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 110 A C 2.163 179.771 177.584 0.040 0.000 1.186 110 A CA 1.559 53.629 52.037 0.054 0.000 0.624 110 A CB -0.681 18.355 19.000 0.059 0.000 0.822 110 A HN 0.353 nan 8.150 nan 0.000 0.444 111 L N -0.726 120.509 121.223 0.020 0.000 2.109 111 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 111 L C 2.490 179.399 176.870 0.065 0.000 1.086 111 L CA 0.710 55.572 54.840 0.036 0.000 0.760 111 L CB -0.571 41.509 42.059 0.036 0.000 0.910 111 L HN 0.232 nan 8.230 nan 0.000 0.437 112 V N -0.547 119.378 119.914 0.019 0.000 2.343 112 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 112 V C 2.568 178.729 176.094 0.112 0.000 1.051 112 V CA 1.655 64.007 62.300 0.086 0.000 1.036 112 V CB -0.734 31.008 31.823 -0.137 0.000 0.654 112 V HN 0.448 nan 8.190 nan 0.000 0.451 113 H N -0.214 118.925 119.070 0.114 0.000 2.389 113 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 113 H C 2.330 177.688 175.328 0.051 0.000 1.081 113 H CA 1.837 57.939 56.048 0.090 0.000 1.345 113 H CB -0.121 29.684 29.762 0.072 0.000 1.393 113 H HN 0.584 nan 8.280 nan 0.000 0.520 114 E N 1.164 121.448 120.200 0.140 0.000 2.072 114 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 114 E C 1.773 178.355 176.600 -0.030 0.000 0.985 114 E CA 0.978 57.408 56.400 0.050 0.000 0.801 114 E CB 0.223 29.941 29.700 0.030 0.000 0.750 114 E HN 0.346 nan 8.360 nan 0.000 0.452 115 K N -1.167 119.191 120.400 -0.070 0.000 2.186 115 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 115 K C 1.341 177.600 176.600 -0.569 0.000 1.052 115 K CA 0.925 57.011 56.287 -0.335 0.000 0.965 115 K CB 0.180 32.401 32.500 -0.464 0.000 0.746 115 K HN 0.151 nan 8.250 nan 0.000 0.457 116 F N -0.763 119.027 119.950 -0.266 0.000 2.537 116 F HA 0.279 4.805 4.527 -0.001 0.000 0.275 116 F C 1.114 176.647 175.800 -0.444 0.000 0.947 116 F CA 0.356 57.999 58.000 -0.595 0.000 1.238 116 F CB 0.945 39.245 39.000 -1.168 0.000 1.071 116 F HN 0.093 nan 8.300 nan 0.000 0.749 117 G N -0.183 108.646 108.800 0.049 0.000 2.325 117 G HA2 0.054 4.014 3.960 -0.001 0.000 0.285 117 G HA3 0.054 4.014 3.960 -0.001 0.000 0.285 117 G C -1.980 173.164 174.900 0.408 0.000 1.303 117 G CA -0.885 44.350 45.100 0.225 0.000 0.970 117 G HN -0.010 nan 8.290 nan 0.000 0.490 118 D N 0.259 120.823 120.400 0.272 0.000 2.372 118 D HA 0.619 5.258 4.640 -0.001 0.000 0.243 118 D C 0.897 177.401 176.300 0.341 0.000 1.121 118 D CA 2.069 56.169 54.000 0.166 0.000 0.898 118 D CB 0.976 41.781 40.800 0.007 0.000 1.202 118 D HN 1.875 nan 8.370 nan 0.000 0.428 119 G N 1.088 110.088 108.800 0.332 0.000 2.270 119 G HA2 0.161 4.120 3.960 -0.001 0.000 0.268 119 G HA3 0.161 4.120 3.960 -0.001 0.000 0.268 119 G C -0.973 174.075 174.900 0.248 0.000 1.312 119 G CA -0.223 45.008 45.100 0.218 0.000 1.050 119 G HN 0.891 nan 8.290 nan 0.000 0.474 120 I N -2.426 118.212 120.570 0.114 0.000 2.969 120 I HA 0.807 4.976 4.170 -0.001 0.000 0.307 120 I C -0.655 175.482 176.117 0.033 0.000 1.149 120 I CA -1.607 59.726 61.300 0.055 0.000 1.008 120 I CB 2.114 40.113 38.000 -0.001 0.000 1.232 120 I HN 0.452 nan 8.210 nan 0.000 0.435 121 I N 2.509 123.056 120.570 -0.038 0.000 2.342 121 I HA 0.250 4.419 4.170 -0.001 0.000 0.291 121 I C 0.684 176.773 176.117 -0.047 0.000 1.010 121 I CA 0.028 61.287 61.300 -0.069 0.000 1.308 121 I CB 1.239 39.170 38.000 -0.114 0.000 1.400 121 I HN 0.720 nan 8.210 nan 0.000 0.488 122 S N 4.290 119.980 115.700 -0.017 0.000 2.564 122 S HA 0.380 4.849 4.470 -0.001 0.000 0.278 122 S C 0.925 175.492 174.600 -0.056 0.000 1.333 122 S CA -0.210 57.976 58.200 -0.022 0.000 1.048 122 S CB 0.826 64.039 63.200 0.021 0.000 0.900 122 S HN 0.735 nan 8.310 nan 0.000 0.505 123 A N 5.105 127.808 122.820 -0.194 0.000 2.345 123 A HA 0.306 4.625 4.320 -0.001 0.000 0.225 123 A C 1.124 178.590 177.584 -0.197 0.000 1.243 123 A CA -0.082 51.675 52.037 -0.466 0.000 0.875 123 A CB -0.205 18.539 19.000 -0.428 0.000 0.929 123 A HN 0.763 nan 8.150 nan 0.000 0.502 124 I N -1.208 119.361 120.570 -0.000 0.000 3.570 124 I HA 0.090 4.259 4.170 -0.001 0.000 0.270 124 I C 0.363 176.558 176.117 0.129 0.000 1.162 124 I CA 0.464 61.800 61.300 0.061 0.000 1.413 124 I CB -0.850 37.160 38.000 0.017 0.000 1.437 124 I HN 0.284 nan 8.210 nan 0.000 0.457 125 N N 2.257 121.023 118.700 0.109 0.000 2.739 125 N HA 0.090 4.829 4.740 -0.001 0.000 0.266 125 N C -1.447 174.174 175.510 0.185 0.000 1.168 125 N CA 0.133 53.247 53.050 0.106 0.000 1.055 125 N CB -0.498 38.022 38.487 0.055 0.000 1.393 125 N HN 0.041 nan 8.380 nan 0.000 0.514 126 F N 2.087 122.035 119.950 -0.003 0.000 2.650 126 F HA 0.413 4.939 4.527 -0.001 0.000 0.310 126 F C -1.578 174.227 175.800 0.009 0.000 1.112 126 F CA -0.864 57.135 58.000 -0.001 0.000 0.986 126 F CB 1.144 40.143 39.000 -0.003 0.000 1.285 126 F HN 0.257 nan 8.300 nan 0.000 0.440 127 K N 5.483 125.327 120.400 -0.927 0.000 2.477 127 K HA 0.828 5.147 4.320 -0.001 0.000 0.255 127 K C -2.367 173.641 176.600 -0.986 0.000 0.952 127 K CA -1.062 54.824 56.287 -0.668 0.000 0.826 127 K CB 3.045 35.352 32.500 -0.323 0.000 1.331 127 K HN 0.798 nan 8.250 nan 0.000 0.437 128 L N 1.001 121.925 121.223 -0.499 0.000 2.393 128 L HA 0.616 4.955 4.340 -0.001 0.000 0.260 128 L C -1.997 174.790 176.870 -0.137 0.000 1.002 128 L CA -0.114 54.548 54.840 -0.297 0.000 0.818 128 L CB 2.223 44.220 42.059 -0.104 0.000 1.369 128 L HN 0.987 nan 8.230 nan 0.000 0.412 129 D N 2.638 122.981 120.400 -0.096 0.000 2.661 129 D HA 0.433 5.072 4.640 -0.001 0.000 0.228 129 D C -1.702 174.581 176.300 -0.028 0.000 1.183 129 D CA -0.427 53.541 54.000 -0.054 0.000 0.844 129 D CB 2.465 43.235 40.800 -0.050 0.000 1.555 129 D HN 0.419 nan 8.370 nan 0.000 0.453 130 V N 1.331 121.236 119.914 -0.015 0.000 2.409 130 V HA 0.438 4.557 4.120 -0.001 0.000 0.291 130 V C -0.061 176.042 176.094 0.015 0.000 1.020 130 V CA -0.684 61.621 62.300 0.007 0.000 0.848 130 V CB 1.533 33.359 31.823 0.005 0.000 0.990 130 V HN 0.578 nan 8.190 nan 0.000 0.430 131 K N 4.115 124.528 120.400 0.022 0.000 2.324 131 K HA 0.563 4.882 4.320 -0.001 0.000 0.253 131 K C -0.706 175.911 176.600 0.028 0.000 0.932 131 K CA -0.824 55.475 56.287 0.020 0.000 0.799 131 K CB 1.951 34.459 32.500 0.012 0.000 1.154 131 K HN 0.646 nan 8.250 nan 0.000 0.425 132 K N 3.608 124.024 120.400 0.027 0.000 2.183 132 K HA 0.336 4.656 4.320 -0.001 0.000 0.274 132 K C -0.764 175.849 176.600 0.021 0.000 1.009 132 K CA -0.679 55.625 56.287 0.028 0.000 0.888 132 K CB 1.118 33.636 32.500 0.030 0.000 1.078 132 K HN 0.452 nan 8.250 nan 0.000 0.459 133 V N 0.233 120.159 119.914 0.020 0.000 3.102 133 V HA 0.808 4.928 4.120 -0.001 0.000 0.312 133 V C -0.465 175.638 176.094 0.014 0.000 1.135 133 V CA -1.159 61.150 62.300 0.015 0.000 1.022 133 V CB 1.356 33.187 31.823 0.012 0.000 1.056 133 V HN 0.897 nan 8.190 nan 0.000 0.436 134 A N 1.260 124.086 122.820 0.011 0.000 2.407 134 A HA 0.456 4.775 4.320 -0.001 0.000 0.248 134 A C 0.028 177.618 177.584 0.009 0.000 1.082 134 A CA 0.011 52.054 52.037 0.011 0.000 0.785 134 A CB 0.137 19.143 19.000 0.009 0.000 1.020 134 A HN 1.018 nan 8.150 nan 0.000 0.489 135 D N 2.129 122.535 120.400 0.009 0.000 2.295 135 D HA 0.309 4.948 4.640 -0.001 0.000 0.248 135 D C -1.684 174.620 176.300 0.006 0.000 1.154 135 D CA -1.706 52.299 54.000 0.008 0.000 0.857 135 D CB 1.411 42.216 40.800 0.008 0.000 1.117 135 D HN 0.141 nan 8.370 nan 0.000 0.468 136 P HA -0.063 nan 4.420 nan 0.000 0.222 136 P C 0.413 177.715 177.300 0.005 0.000 1.147 136 P CA 0.905 64.008 63.100 0.005 0.000 0.790 136 P CB 0.291 31.993 31.700 0.003 0.000 0.780 137 E N -0.721 119.482 120.200 0.005 0.000 2.502 137 E HA 0.299 4.648 4.350 -0.001 0.000 0.194 137 E C 0.665 177.269 176.600 0.005 0.000 1.062 137 E CA 0.182 56.585 56.400 0.005 0.000 0.867 137 E CB -0.124 29.579 29.700 0.005 0.000 0.888 137 E HN 0.155 nan 8.360 nan 0.000 0.510 138 G N -0.154 108.650 108.800 0.006 0.000 2.697 138 G HA2 0.295 4.254 3.960 -0.001 0.000 0.684 138 G HA3 0.295 4.254 3.960 -0.001 0.000 0.684 138 G C 0.074 174.979 174.900 0.008 0.000 1.274 138 G CA -0.612 44.492 45.100 0.007 0.000 0.806 138 G HN 0.549 nan 8.290 nan 0.000 0.644 139 G N 0.553 109.359 108.800 0.009 0.000 2.587 139 G HA2 0.368 4.327 3.960 -0.001 0.000 0.212 139 G HA3 0.368 4.327 3.960 -0.001 0.000 0.212 139 G C -0.409 174.498 174.900 0.012 0.000 1.327 139 G CA 0.507 45.613 45.100 0.011 0.000 0.898 139 G HN 1.513 nan 8.290 nan 0.000 0.551 140 E N -0.395 119.813 120.200 0.015 0.000 2.367 140 E HA 0.686 5.035 4.350 -0.001 0.000 0.273 140 E C -0.223 176.388 176.600 0.018 0.000 0.903 140 E CA -0.894 55.516 56.400 0.017 0.000 0.764 140 E CB 2.087 31.800 29.700 0.021 0.000 1.252 140 E HN 0.609 nan 8.360 nan 0.000 0.446 141 R N 0.446 120.958 120.500 0.019 0.000 2.807 141 R HA 0.759 5.098 4.340 -0.001 0.000 0.276 141 R C -1.181 175.136 176.300 0.029 0.000 0.979 141 R CA -1.063 55.049 56.100 0.020 0.000 0.928 141 R CB 1.998 32.306 30.300 0.014 0.000 1.191 141 R HN 0.477 nan 8.270 nan 0.000 0.471 142 A N 1.571 124.413 122.820 0.038 0.000 2.305 142 A HA 0.536 4.855 4.320 -0.001 0.000 0.322 142 A C -0.532 177.081 177.584 0.050 0.000 1.187 142 A CA -0.599 51.470 52.037 0.054 0.000 0.825 142 A CB 1.158 20.212 19.000 0.091 0.000 1.164 142 A HN 0.383 nan 8.150 nan 0.000 0.498 143 V N 4.522 124.462 119.914 0.044 0.000 2.313 143 V HA 0.279 4.398 4.120 -0.001 0.000 0.278 143 V C -0.384 175.737 176.094 0.044 0.000 1.017 143 V CA 0.028 62.350 62.300 0.036 0.000 0.823 143 V CB 0.576 32.410 31.823 0.019 0.000 1.010 143 V HN 0.721 nan 8.190 nan 0.000 0.443 144 I N 4.104 124.715 120.570 0.068 0.000 2.312 144 I HA 0.339 4.509 4.170 -0.001 0.000 0.290 144 I C 0.417 176.560 176.117 0.043 0.000 1.008 144 I CA 0.143 61.485 61.300 0.070 0.000 1.226 144 I CB 1.605 39.693 38.000 0.147 0.000 1.371 144 I HN 0.451 nan 8.210 nan 0.000 0.468 145 T N 7.662 122.220 114.554 0.006 0.000 2.749 145 T HA 0.531 4.880 4.350 -0.001 0.000 0.287 145 T C -0.144 174.531 174.700 -0.042 0.000 0.970 145 T CA -0.418 61.673 62.100 -0.014 0.000 0.980 145 T CB 0.624 69.470 68.868 -0.037 0.000 0.924 145 T HN 0.273 nan 8.240 nan 0.000 0.456 146 L N 3.793 125.017 121.223 0.002 0.000 2.287 146 L HA 0.521 4.860 4.340 -0.001 0.000 0.287 146 L C -0.215 176.638 176.870 -0.027 0.000 1.022 146 L CA -0.780 54.083 54.840 0.038 0.000 0.814 146 L CB 1.169 43.373 42.059 0.243 0.000 1.217 146 L HN 0.538 nan 8.230 nan 0.000 0.420 147 D N 3.121 123.364 120.400 -0.262 0.000 2.389 147 D HA 0.525 5.164 4.640 -0.001 0.000 0.256 147 D C -0.389 175.865 176.300 -0.077 0.000 1.239 147 D CA -0.140 53.775 54.000 -0.140 0.000 0.925 147 D CB 1.660 42.352 40.800 -0.180 0.000 1.145 147 D HN 0.582 nan 8.370 nan 0.000 0.542 148 G N 1.907 110.776 108.800 0.114 0.000 2.519 148 G HA2 0.460 4.419 3.960 -0.001 0.000 0.307 148 G HA3 0.460 4.419 3.960 -0.001 0.000 0.307 148 G C -0.704 174.243 174.900 0.078 0.000 1.266 148 G CA -0.886 44.339 45.100 0.209 0.000 0.970 148 G HN 0.307 nan 8.290 nan 0.000 0.481 149 K N 0.137 120.583 120.400 0.077 0.000 2.350 149 K HA 0.242 4.562 4.320 -0.001 0.000 0.279 149 K C -0.712 175.905 176.600 0.028 0.000 1.027 149 K CA -0.476 55.843 56.287 0.052 0.000 0.969 149 K CB 0.309 32.833 32.500 0.040 0.000 0.954 149 K HN 0.424 nan 8.250 nan 0.000 0.474 150 Y N 5.395 125.626 120.300 -0.114 0.000 2.359 150 Y HA 0.304 4.854 4.550 -0.002 0.000 0.334 150 Y C -1.094 174.783 175.900 -0.039 0.000 1.058 150 Y CA -0.522 57.479 58.100 -0.165 0.000 1.244 150 Y CB 0.292 38.650 38.460 -0.169 0.000 1.187 150 Y HN 0.441 nan 8.280 nan 0.000 0.510 151 L N 10.050 130.952 121.223 -0.535 0.000 2.298 151 L HA 0.463 4.802 4.340 -0.001 0.000 0.284 151 L C -2.292 174.121 176.870 -0.761 0.000 1.013 151 L CA -2.141 52.380 54.840 -0.531 0.000 0.824 151 L CB 1.597 43.522 42.059 -0.224 0.000 1.221 151 L HN 0.539 nan 8.230 nan 0.000 0.418 152 P HA 0.109 nan 4.420 nan 0.000 0.277 152 P C -0.552 176.664 177.300 -0.139 0.000 1.240 152 P CA -0.286 62.547 63.100 -0.445 0.000 0.798 152 P CB 1.236 32.813 31.700 -0.205 0.000 0.979 153 T N 3.330 117.877 114.554 -0.012 0.000 2.738 153 T HA 0.290 4.639 4.350 -0.001 0.000 0.298 153 T C 0.071 174.804 174.700 0.054 0.000 0.962 153 T CA -0.216 61.904 62.100 0.034 0.000 0.972 153 T CB 0.134 69.034 68.868 0.053 0.000 0.928 153 T HN 0.280 nan 8.240 nan 0.000 0.474 154 K N 3.191 123.630 120.400 0.066 0.000 2.281 154 K HA 0.623 4.942 4.320 -0.001 0.000 0.242 154 K C -2.296 174.360 176.600 0.093 0.000 0.971 154 K CA -1.927 54.402 56.287 0.071 0.000 0.834 154 K CB 0.708 33.251 32.500 0.071 0.000 1.181 154 K HN 0.301 nan 8.250 nan 0.000 0.435 155 P HA 0.087 nan 4.420 nan 0.000 0.269 155 P C -1.061 176.276 177.300 0.061 0.000 1.209 155 P CA -0.127 62.955 63.100 -0.029 0.000 0.776 155 P CB 0.222 31.890 31.700 -0.055 0.000 0.876 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.526 4.527 -0.002 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