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 1u0z_1_B DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIAKSGTSEF LNKMTEAQXX XXXTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KTXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.850 174.900 -0.084 0.000 0.946 65 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 66 S N 0.402 115.976 115.700 -0.211 0.000 2.650 66 S HA 0.304 4.774 4.470 -0.000 0.000 0.240 66 S C 1.359 175.880 174.600 -0.131 0.000 1.007 66 S CA 0.100 58.216 58.200 -0.140 0.000 0.984 66 S CB -0.307 62.815 63.200 -0.131 0.000 0.910 66 S HN 0.405 nan 8.310 nan 0.000 0.509 67 H N 1.896 120.959 119.070 -0.011 0.000 2.265 67 H HA -0.116 4.440 4.556 -0.000 0.000 0.295 67 H C 2.011 177.327 175.328 -0.020 0.000 1.084 67 H CA 2.045 58.084 56.048 -0.015 0.000 1.261 67 H CB -0.529 29.226 29.762 -0.012 0.000 1.360 67 H HN 0.478 nan 8.280 nan 0.000 0.487 68 M N 0.801 120.472 119.600 0.118 0.000 2.089 68 M HA -0.208 4.272 4.480 -0.000 0.000 0.257 68 M C 2.847 179.156 176.300 0.015 0.000 1.071 68 M CA 2.371 57.702 55.300 0.052 0.000 1.096 68 M CB -0.409 32.221 32.600 0.050 0.000 1.330 68 M HN 0.242 nan 8.290 nan 0.000 0.403 69 L N -1.008 120.219 121.223 0.007 0.000 2.217 69 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 69 L C 2.170 179.029 176.870 -0.019 0.000 1.107 69 L CA 1.996 56.829 54.840 -0.011 0.000 0.783 69 L CB -1.609 40.442 42.059 -0.014 0.000 0.919 69 L HN 0.414 nan 8.230 nan 0.000 0.442 70 R N -0.082 120.410 120.500 -0.013 0.000 2.055 70 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 70 R C 2.610 178.903 176.300 -0.011 0.000 1.143 70 R CA 1.580 57.672 56.100 -0.013 0.000 0.945 70 R CB -0.498 29.798 30.300 -0.008 0.000 0.841 70 R HN 0.698 nan 8.270 nan 0.000 0.429 71 E N 0.969 121.171 120.200 0.003 0.000 2.268 71 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 71 E C 0.954 177.517 176.600 -0.061 0.000 0.995 71 E CA 1.468 57.856 56.400 -0.020 0.000 0.836 71 E CB -0.674 29.020 29.700 -0.010 0.000 0.763 71 E HN 0.434 nan 8.360 nan 0.000 0.491 72 K N -0.251 120.111 120.400 -0.064 0.000 3.181 72 K HA -0.141 4.179 4.320 -0.000 0.000 0.269 72 K C 1.088 177.582 176.600 -0.176 0.000 1.097 72 K CA 1.593 57.816 56.287 -0.105 0.000 0.783 72 K CB -3.285 29.147 32.500 -0.113 0.000 1.267 72 K HN 1.396 nan 8.250 nan 0.000 0.484 73 S N -1.386 114.227 115.700 -0.145 0.000 2.786 73 S HA 0.127 4.597 4.470 -0.000 0.000 0.223 73 S C 1.040 175.489 174.600 -0.252 0.000 0.956 73 S CA 0.659 58.736 58.200 -0.206 0.000 0.961 73 S CB 0.056 63.200 63.200 -0.093 0.000 0.784 73 S HN 0.775 nan 8.310 nan 0.000 0.519 74 E N 0.402 120.475 120.200 -0.212 0.000 2.526 74 E HA 0.208 4.558 4.350 -0.000 0.000 0.208 74 E C 0.512 177.012 176.600 -0.168 0.000 0.997 74 E CA 0.138 56.504 56.400 -0.056 0.000 0.961 74 E CB 0.463 30.189 29.700 0.042 0.000 1.030 74 E HN 0.618 nan 8.360 nan 0.000 0.483 75 K N 1.285 121.402 120.400 -0.471 0.000 2.185 75 K HA 0.582 4.902 4.320 -0.000 0.000 0.269 75 K C -0.918 175.171 176.600 -0.853 0.000 0.987 75 K CA -0.254 55.762 56.287 -0.451 0.000 0.865 75 K CB 0.357 32.681 32.500 -0.293 0.000 1.090 75 K HN -0.045 nan 8.250 nan 0.000 0.450 76 F N 0.035 119.596 119.950 -0.648 0.000 2.620 76 F HA 0.740 5.267 4.527 -0.000 0.000 0.320 76 F C 0.503 175.786 175.800 -0.863 0.000 1.069 76 F CA -1.323 56.178 58.000 -0.832 0.000 0.953 76 F CB 2.466 40.680 39.000 -1.310 0.000 1.322 76 F HN 0.626 nan 8.300 nan 0.000 0.479 77 A N 0.917 123.547 122.820 -0.315 0.000 2.320 77 A HA 0.787 5.107 4.320 -0.000 0.000 0.334 77 A C -1.197 176.396 177.584 0.014 0.000 1.147 77 A CA -0.506 51.455 52.037 -0.127 0.000 0.820 77 A CB 0.445 19.442 19.000 -0.006 0.000 1.218 77 A HN 0.555 nan 8.150 nan 0.000 0.482 78 F N 0.437 120.533 119.950 0.244 0.000 2.406 78 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 78 F C 1.248 177.174 175.800 0.209 0.000 1.153 78 F CA 0.488 58.702 58.000 0.356 0.000 1.218 78 F CB 0.851 40.026 39.000 0.291 0.000 1.215 78 F HN 0.674 nan 8.300 nan 0.000 0.570 79 Q N 1.247 121.296 119.800 0.415 0.000 2.373 79 Q HA 0.256 4.596 4.340 -0.000 0.000 0.255 79 Q C 0.907 177.027 176.000 0.200 0.000 0.980 79 Q CA 0.051 56.003 55.803 0.247 0.000 0.882 79 Q CB 1.459 30.323 28.738 0.210 0.000 1.249 79 Q HN 0.894 nan 8.270 nan 0.000 0.438 80 A N 3.670 126.571 122.820 0.135 0.000 1.917 80 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 80 A C 1.617 179.244 177.584 0.071 0.000 1.182 80 A CA 2.157 54.250 52.037 0.092 0.000 0.633 80 A CB -0.528 18.514 19.000 0.069 0.000 0.819 80 A HN 0.929 nan 8.150 nan 0.000 0.448 81 E N -0.475 119.774 120.200 0.081 0.000 2.160 81 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 81 E C 1.890 178.516 176.600 0.044 0.000 0.991 81 E CA 1.193 57.636 56.400 0.072 0.000 0.810 81 E CB -0.367 29.393 29.700 0.100 0.000 0.742 81 E HN 0.401 nan 8.360 nan 0.000 0.466 82 V N 1.435 121.375 119.914 0.044 0.000 2.453 82 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 82 V C 1.731 177.702 176.094 -0.206 0.000 1.048 82 V CA 1.423 63.669 62.300 -0.090 0.000 1.049 82 V CB -0.453 31.391 31.823 0.034 0.000 0.672 82 V HN 0.291 nan 8.190 nan 0.000 0.457 83 N N 0.643 119.283 118.700 -0.101 0.000 2.120 83 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 83 N C 1.990 177.431 175.510 -0.114 0.000 1.024 83 N CA 1.388 54.353 53.050 -0.142 0.000 0.852 83 N CB -0.286 38.176 38.487 -0.041 0.000 1.003 83 N HN 0.501 nan 8.380 nan 0.000 0.424 84 R N 0.456 120.922 120.500 -0.056 0.000 2.075 84 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 84 R C 2.285 178.560 176.300 -0.042 0.000 1.126 84 R CA 0.945 57.023 56.100 -0.038 0.000 0.963 84 R CB -0.379 29.915 30.300 -0.010 0.000 0.858 84 R HN 0.257 nan 8.270 nan 0.000 0.435 85 M N 0.630 120.204 119.600 -0.042 0.000 2.080 85 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 85 M C 2.212 178.486 176.300 -0.044 0.000 1.068 85 M CA 1.723 57.021 55.300 -0.003 0.000 1.109 85 M CB 0.010 32.624 32.600 0.023 0.000 1.342 85 M HN 0.116 nan 8.290 nan 0.000 0.405 86 M N -0.182 119.317 119.600 -0.169 0.000 2.108 86 M HA -0.262 4.218 4.480 -0.000 0.000 0.261 86 M C 2.022 178.298 176.300 -0.040 0.000 1.066 86 M CA 1.888 57.113 55.300 -0.125 0.000 1.107 86 M CB -0.475 31.965 32.600 -0.267 0.000 1.356 86 M HN 0.242 nan 8.290 nan 0.000 0.406 87 K N 0.371 120.735 120.400 -0.060 0.000 2.057 87 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 87 K C 1.872 178.475 176.600 0.006 0.000 1.050 87 K CA 1.096 57.366 56.287 -0.027 0.000 0.935 87 K CB -0.220 32.257 32.500 -0.038 0.000 0.715 87 K HN 0.317 nan 8.250 nan 0.000 0.439 88 L N 0.762 121.986 121.223 0.001 0.000 2.093 88 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 88 L C 2.308 179.201 176.870 0.038 0.000 1.085 88 L CA 1.029 55.871 54.840 0.004 0.000 0.755 88 L CB -0.358 41.681 42.059 -0.034 0.000 0.904 88 L HN 0.185 nan 8.230 nan 0.000 0.435 89 I N -0.155 120.459 120.570 0.073 0.000 2.202 89 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 89 I C 2.411 178.594 176.117 0.110 0.000 1.091 89 I CA 1.482 62.850 61.300 0.114 0.000 1.368 89 I CB -0.164 37.941 38.000 0.175 0.000 1.058 89 I HN 0.154 nan 8.210 nan 0.000 0.410 90 I N 1.011 121.645 120.570 0.108 0.000 2.286 90 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 90 I C 1.902 178.116 176.117 0.161 0.000 1.115 90 I CA 1.242 62.615 61.300 0.123 0.000 1.392 90 I CB -0.480 37.574 38.000 0.090 0.000 1.065 90 I HN 0.334 nan 8.210 nan 0.000 0.418 91 N N 0.206 118.988 118.700 0.137 0.000 2.409 91 N HA -0.073 4.667 4.740 -0.000 0.000 0.179 91 N C 1.866 177.532 175.510 0.260 0.000 1.032 91 N CA 1.438 54.607 53.050 0.197 0.000 0.898 91 N CB -0.003 38.547 38.487 0.106 0.000 0.971 91 N HN 0.389 nan 8.380 nan 0.000 0.441 92 S N -0.800 114.972 115.700 0.121 0.000 2.502 92 S HA 0.168 4.638 4.470 -0.000 0.000 0.215 92 S C 1.239 175.788 174.600 -0.085 0.000 1.009 92 S CA -0.056 58.156 58.200 0.019 0.000 0.908 92 S CB 0.174 63.375 63.200 0.003 0.000 0.801 92 S HN -0.017 nan 8.310 nan 0.000 0.505 93 L N 1.752 122.964 121.223 -0.018 0.000 2.728 93 L HA 0.373 4.713 4.340 -0.000 0.000 0.238 93 L C 1.468 178.319 176.870 -0.031 0.000 1.143 93 L CA -0.214 54.600 54.840 -0.042 0.000 0.937 93 L CB -0.974 41.110 42.059 0.041 0.000 1.225 93 L HN 0.494 nan 8.230 nan 0.000 0.507 94 Y N -0.395 119.942 120.300 0.061 0.000 2.384 94 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 94 Y C 2.077 178.019 175.900 0.070 0.000 1.152 94 Y CA 1.454 59.592 58.100 0.062 0.000 1.258 94 Y CB -1.059 37.429 38.460 0.047 0.000 0.979 94 Y HN 0.097 nan 8.280 nan 0.000 0.549 95 K N 1.063 121.229 120.400 -0.389 0.000 2.242 95 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 95 K C 0.692 177.277 176.600 -0.026 0.000 1.050 95 K CA 0.954 57.135 56.287 -0.175 0.000 0.981 95 K CB -0.848 31.435 32.500 -0.362 0.000 0.795 95 K HN 0.645 nan 8.250 nan 0.000 0.477 96 N N 0.567 119.249 118.700 -0.031 0.000 2.761 96 N HA 0.204 4.944 4.740 -0.000 0.000 0.317 96 N C 0.324 175.901 175.510 0.110 0.000 1.546 96 N CA -0.338 52.741 53.050 0.048 0.000 1.015 96 N CB 1.262 39.764 38.487 0.024 0.000 1.343 96 N HN 0.341 nan 8.380 nan 0.000 0.504 97 K N 1.034 121.532 120.400 0.163 0.000 2.074 97 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 97 K C 1.481 178.271 176.600 0.317 0.000 1.048 97 K CA 1.578 57.999 56.287 0.224 0.000 0.926 97 K CB 0.009 32.661 32.500 0.255 0.000 0.713 97 K HN 0.609 nan 8.250 nan 0.000 0.444 98 E N 1.282 121.701 120.200 0.365 0.000 2.393 98 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 98 E C 1.810 178.478 176.600 0.114 0.000 1.025 98 E CA 0.823 57.440 56.400 0.362 0.000 0.856 98 E CB -0.537 29.414 29.700 0.419 0.000 0.771 98 E HN 0.407 nan 8.360 nan 0.000 0.526 99 I N 1.463 122.083 120.570 0.085 0.000 2.454 99 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 99 I C 2.047 178.034 176.117 -0.217 0.000 1.156 99 I CA 0.976 62.206 61.300 -0.117 0.000 1.433 99 I CB -0.173 37.810 38.000 -0.029 0.000 1.082 99 I HN 0.265 nan 8.210 nan 0.000 0.432 100 F N 0.287 120.158 119.950 -0.131 0.000 2.161 100 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 100 F C 1.886 177.588 175.800 -0.162 0.000 1.089 100 F CA 1.395 59.300 58.000 -0.159 0.000 1.282 100 F CB -1.184 37.698 39.000 -0.197 0.000 1.010 100 F HN 0.052 nan 8.300 nan 0.000 0.485 101 L N 0.961 121.258 121.223 -1.542 0.000 2.093 101 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 101 L C 2.788 179.357 176.870 -0.502 0.000 1.085 101 L CA 1.617 55.828 54.840 -1.048 0.000 0.755 101 L CB -0.928 40.617 42.059 -0.856 0.000 0.904 101 L HN 0.286 nan 8.230 nan 0.000 0.435 102 R N -0.749 119.323 120.500 -0.713 0.000 2.081 102 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 102 R C 2.015 178.102 176.300 -0.354 0.000 1.131 102 R CA 1.477 57.115 56.100 -0.771 0.000 0.960 102 R CB -0.067 29.477 30.300 -1.259 0.000 0.856 102 R HN 0.358 nan 8.270 nan 0.000 0.436 103 E N 0.758 120.787 120.200 -0.285 0.000 2.106 103 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 103 E C 2.110 178.652 176.600 -0.097 0.000 0.984 103 E CA 0.891 57.205 56.400 -0.142 0.000 0.806 103 E CB -0.181 29.469 29.700 -0.083 0.000 0.750 103 E HN 0.420 nan 8.360 nan 0.000 0.458 104 L N 0.318 121.479 121.223 -0.105 0.000 2.056 104 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 104 L C 2.519 179.361 176.870 -0.047 0.000 1.078 104 L CA 0.823 55.636 54.840 -0.045 0.000 0.749 104 L CB -0.367 41.683 42.059 -0.016 0.000 0.901 104 L HN 0.086 nan 8.230 nan 0.000 0.433 105 I N -0.920 119.611 120.570 -0.065 0.000 2.315 105 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 105 I C 2.835 178.943 176.117 -0.015 0.000 1.117 105 I CA 1.165 62.451 61.300 -0.023 0.000 1.404 105 I CB -0.192 37.809 38.000 0.003 0.000 1.071 105 I HN 0.220 nan 8.210 nan 0.000 0.419 106 S N 1.171 116.848 115.700 -0.039 0.000 2.368 106 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 106 S C 1.855 176.437 174.600 -0.030 0.000 1.030 106 S CA 1.716 59.902 58.200 -0.023 0.000 0.999 106 S CB -0.236 62.938 63.200 -0.042 0.000 0.844 106 S HN 0.399 nan 8.310 nan 0.000 0.459 107 N N 1.888 120.557 118.700 -0.050 0.000 2.142 107 N HA 0.051 4.791 4.740 -0.000 0.000 0.186 107 N C 1.911 177.372 175.510 -0.080 0.000 1.023 107 N CA 1.344 54.351 53.050 -0.072 0.000 0.852 107 N CB -0.977 37.460 38.487 -0.083 0.000 0.998 107 N HN 0.508 nan 8.380 nan 0.000 0.424 108 A N 0.265 123.044 122.820 -0.068 0.000 1.883 108 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 108 A C 2.461 179.973 177.584 -0.120 0.000 1.186 108 A CA 2.112 54.095 52.037 -0.090 0.000 0.624 108 A CB -1.071 17.894 19.000 -0.059 0.000 0.822 108 A HN 0.330 nan 8.150 nan 0.000 0.444 109 S N -0.366 115.307 115.700 -0.044 0.000 2.370 109 S HA -0.206 4.264 4.470 -0.000 0.000 0.226 109 S C 1.689 176.287 174.600 -0.003 0.000 1.033 109 S CA 1.833 60.050 58.200 0.030 0.000 1.011 109 S CB -0.554 62.739 63.200 0.154 0.000 0.852 109 S HN 0.565 nan 8.310 nan 0.000 0.457 110 D N 1.267 121.655 120.400 -0.020 0.000 2.117 110 D HA 0.020 4.660 4.640 -0.000 0.000 0.197 110 D C 2.188 178.439 176.300 -0.082 0.000 0.987 110 D CA 1.293 55.275 54.000 -0.030 0.000 0.829 110 D CB -0.640 40.131 40.800 -0.049 0.000 0.961 110 D HN 0.491 nan 8.370 nan 0.000 0.460 111 A N 0.295 123.039 122.820 -0.127 0.000 1.969 111 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 111 A C 2.315 179.775 177.584 -0.208 0.000 1.169 111 A CA 0.804 52.750 52.037 -0.153 0.000 0.635 111 A CB -0.615 18.290 19.000 -0.158 0.000 0.810 111 A HN 0.211 nan 8.150 nan 0.000 0.445 112 L N -0.765 120.256 121.223 -0.337 0.000 2.109 112 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 112 L C 1.968 178.640 176.870 -0.329 0.000 1.086 112 L CA 1.056 55.551 54.840 -0.576 0.000 0.760 112 L CB -0.489 40.741 42.059 -1.382 0.000 0.910 112 L HN 0.266 nan 8.230 nan 0.000 0.437 113 D N 0.375 120.720 120.400 -0.092 0.000 2.117 113 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 113 D C 2.175 178.490 176.300 0.025 0.000 0.987 113 D CA 1.161 55.233 54.000 0.121 0.000 0.829 113 D CB 0.052 40.932 40.800 0.134 0.000 0.961 113 D HN 0.244 nan 8.370 nan 0.000 0.460 114 K N 0.055 120.434 120.400 -0.036 0.000 2.057 114 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 114 K C 2.078 178.646 176.600 -0.052 0.000 1.049 114 K CA 0.504 56.765 56.287 -0.042 0.000 0.931 114 K CB -0.110 32.354 32.500 -0.059 0.000 0.714 114 K HN 0.049 nan 8.250 nan 0.000 0.440 115 I N 1.327 121.845 120.570 -0.087 0.000 2.546 115 I HA -0.179 3.991 4.170 -0.000 0.000 0.255 115 I C 2.200 178.288 176.117 -0.049 0.000 1.163 115 I CA 1.148 62.393 61.300 -0.091 0.000 1.457 115 I CB -0.158 37.764 38.000 -0.130 0.000 1.092 115 I HN 0.029 nan 8.210 nan 0.000 0.434 116 R N -0.063 120.427 120.500 -0.016 0.000 2.075 116 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 116 R C 2.265 178.578 176.300 0.022 0.000 1.126 116 R CA 1.520 57.641 56.100 0.035 0.000 0.963 116 R CB -0.271 30.104 30.300 0.124 0.000 0.858 116 R HN 0.364 nan 8.270 nan 0.000 0.435 117 L N 0.371 121.604 121.223 0.016 0.000 2.046 117 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 117 L C 2.374 179.241 176.870 -0.004 0.000 1.077 117 L CA 1.252 56.097 54.840 0.008 0.000 0.747 117 L CB -0.304 41.758 42.059 0.005 0.000 0.896 117 L HN 0.257 nan 8.230 nan 0.000 0.432 118 I N -0.396 120.165 120.570 -0.016 0.000 2.286 118 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 118 I C 2.713 178.818 176.117 -0.019 0.000 1.115 118 I CA 1.515 62.802 61.300 -0.021 0.000 1.392 118 I CB -0.353 37.623 38.000 -0.040 0.000 1.065 118 I HN 0.349 nan 8.210 nan 0.000 0.418 119 S N 1.137 116.826 115.700 -0.019 0.000 2.469 119 S HA -0.088 4.382 4.470 -0.000 0.000 0.238 119 S C 1.920 176.516 174.600 -0.005 0.000 0.998 119 S CA 0.702 58.893 58.200 -0.014 0.000 0.957 119 S CB -0.701 62.492 63.200 -0.011 0.000 0.764 119 S HN 0.430 nan 8.310 nan 0.000 0.514 120 L N 1.624 122.846 121.223 -0.002 0.000 2.083 120 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 120 L C 3.175 180.044 176.870 -0.002 0.000 1.083 120 L CA 1.720 56.561 54.840 0.001 0.000 0.752 120 L CB -1.048 41.012 42.059 0.002 0.000 0.899 120 L HN 0.662 nan 8.230 nan 0.000 0.433 121 T N -4.583 109.969 114.554 -0.004 0.000 3.021 121 T HA 0.054 4.404 4.350 -0.000 0.000 0.245 121 T C 0.839 175.536 174.700 -0.005 0.000 1.028 121 T CA 0.535 62.633 62.100 -0.004 0.000 1.139 121 T CB -0.678 68.188 68.868 -0.003 0.000 0.884 121 T HN 0.254 nan 8.240 nan 0.000 0.457 122 D N 1.013 121.408 120.400 -0.008 0.000 2.411 122 D HA 0.579 5.219 4.640 -0.000 0.000 0.225 122 D C 1.153 177.446 176.300 -0.012 0.000 1.156 122 D CA 0.199 54.193 54.000 -0.010 0.000 0.874 122 D CB -0.112 40.679 40.800 -0.015 0.000 1.034 122 D HN 0.599 nan 8.370 nan 0.000 0.502 123 E N 0.240 120.435 120.200 -0.008 0.000 2.267 123 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 123 E C 1.805 178.398 176.600 -0.011 0.000 0.998 123 E CA 1.653 58.048 56.400 -0.008 0.000 0.830 123 E CB -0.996 28.701 29.700 -0.005 0.000 0.751 123 E HN 0.911 nan 8.360 nan 0.000 0.491 124 N N -0.506 118.186 118.700 -0.013 0.000 2.230 124 N HA 0.551 5.291 4.740 -0.000 0.000 0.202 124 N C 2.135 177.630 175.510 -0.026 0.000 1.119 124 N CA 1.088 54.128 53.050 -0.016 0.000 0.851 124 N CB -0.118 38.361 38.487 -0.013 0.000 0.990 124 N HN 0.689 nan 8.380 nan 0.000 0.497 125 A N 0.528 123.329 122.820 -0.031 0.000 1.958 125 A HA -0.044 4.276 4.320 -0.000 0.000 0.221 125 A C 1.880 179.428 177.584 -0.059 0.000 1.178 125 A CA 1.293 53.301 52.037 -0.050 0.000 0.642 125 A CB -0.307 18.664 19.000 -0.049 0.000 0.816 125 A HN 0.536 nan 8.150 nan 0.000 0.453 126 L N -1.125 120.071 121.223 -0.044 0.000 2.611 126 L HA 0.148 4.488 4.340 -0.000 0.000 0.229 126 L C 2.583 179.429 176.870 -0.039 0.000 1.137 126 L CA 0.289 55.101 54.840 -0.046 0.000 0.901 126 L CB -0.396 41.643 42.059 -0.034 0.000 1.098 126 L HN 0.402 nan 8.230 nan 0.000 0.456 127 A N 1.102 123.902 122.820 -0.034 0.000 1.958 127 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 127 A C 2.357 179.924 177.584 -0.029 0.000 1.178 127 A CA 2.063 54.084 52.037 -0.026 0.000 0.642 127 A CB -0.977 18.011 19.000 -0.021 0.000 0.816 127 A HN 0.453 nan 8.150 nan 0.000 0.453 128 G N -1.806 106.972 108.800 -0.037 0.000 2.443 128 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.219 128 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.219 128 G C 0.567 175.443 174.900 -0.040 0.000 1.131 128 G CA 0.931 46.009 45.100 -0.037 0.000 0.775 128 G HN 0.535 nan 8.290 nan 0.000 0.547 129 N N -1.338 117.334 118.700 -0.046 0.000 2.976 129 N HA 0.237 4.977 4.740 -0.000 0.000 0.249 129 N C 0.675 176.157 175.510 -0.047 0.000 1.258 129 N CA 0.555 53.576 53.050 -0.049 0.000 0.864 129 N CB 0.672 39.122 38.487 -0.061 0.000 1.551 129 N HN 0.106 nan 8.380 nan 0.000 0.607 130 E N 1.921 122.099 120.200 -0.035 0.000 2.265 130 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 130 E C 0.611 177.197 176.600 -0.023 0.000 0.996 130 E CA 1.258 57.642 56.400 -0.026 0.000 0.832 130 E CB -0.461 29.230 29.700 -0.016 0.000 0.756 130 E HN 0.793 nan 8.360 nan 0.000 0.491 131 E N -0.890 119.289 120.200 -0.034 0.000 2.349 131 E HA 0.513 4.863 4.350 -0.000 0.000 0.262 131 E C -0.386 176.193 176.600 -0.035 0.000 1.088 131 E CA -0.681 55.703 56.400 -0.027 0.000 0.899 131 E CB 1.143 30.813 29.700 -0.049 0.000 1.044 131 E HN 0.245 nan 8.360 nan 0.000 0.420 132 L N 2.510 123.734 121.223 0.002 0.000 2.433 132 L HA 0.348 4.688 4.340 -0.000 0.000 0.256 132 L C -0.531 176.351 176.870 0.019 0.000 1.063 132 L CA -0.425 54.398 54.840 -0.029 0.000 0.922 132 L CB 1.045 43.148 42.059 0.073 0.000 1.238 132 L HN 0.802 nan 8.230 nan 0.000 0.466 133 T N -1.122 113.405 114.554 -0.046 0.000 2.841 133 T HA 0.763 5.113 4.350 -0.000 0.000 0.296 133 T C -0.704 173.972 174.700 -0.040 0.000 1.166 133 T CA -0.778 61.337 62.100 0.025 0.000 1.007 133 T CB 2.477 71.376 68.868 0.051 0.000 1.253 133 T HN -0.065 nan 8.240 nan 0.000 0.511 134 V N 1.239 121.166 119.914 0.022 0.000 2.531 134 V HA 0.613 4.733 4.120 -0.000 0.000 0.301 134 V C -0.600 175.508 176.094 0.023 0.000 1.034 134 V CA -0.811 61.486 62.300 -0.004 0.000 0.865 134 V CB 1.675 33.508 31.823 0.017 0.000 0.995 134 V HN 0.895 nan 8.190 nan 0.000 0.424 135 K N 5.282 125.654 120.400 -0.046 0.000 2.463 135 K HA 0.694 5.014 4.320 -0.000 0.000 0.255 135 K C -1.323 175.383 176.600 0.177 0.000 0.942 135 K CA -0.483 55.746 56.287 -0.096 0.000 0.814 135 K CB 2.509 34.578 32.500 -0.718 0.000 1.122 135 K HN 0.535 nan 8.250 nan 0.000 0.425 136 I N 2.638 123.437 120.570 0.383 0.000 2.404 136 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 136 I C -0.375 176.069 176.117 0.545 0.000 0.992 136 I CA -0.673 60.864 61.300 0.396 0.000 1.149 136 I CB 1.597 39.772 38.000 0.292 0.000 1.315 136 I HN 0.390 nan 8.210 nan 0.000 0.446 137 K N 5.334 126.006 120.400 0.452 0.000 2.468 137 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 137 K C -1.742 175.066 176.600 0.347 0.000 0.932 137 K CA -0.479 56.061 56.287 0.422 0.000 0.794 137 K CB 2.034 34.725 32.500 0.318 0.000 1.241 137 K HN 0.653 nan 8.250 nan 0.000 0.428 138 C N 1.974 121.464 119.300 0.317 0.000 2.355 138 C HA 0.414 4.874 4.460 -0.000 0.000 0.332 138 C C -0.477 174.625 174.990 0.186 0.000 1.255 138 C CA -0.678 58.482 59.018 0.237 0.000 1.792 138 C CB 0.660 28.549 27.740 0.248 0.000 2.300 138 C HN 0.721 nan 8.230 nan 0.000 0.515 139 D N 1.527 122.002 120.400 0.125 0.000 2.412 139 D HA 0.260 4.900 4.640 -0.000 0.000 0.276 139 D C 0.893 177.230 176.300 0.062 0.000 1.196 139 D CA -0.100 53.950 54.000 0.083 0.000 0.905 139 D CB 0.884 41.748 40.800 0.106 0.000 1.081 139 D HN 0.695 nan 8.370 nan 0.000 0.502 140 K N 1.704 122.148 120.400 0.073 0.000 2.001 140 K HA -0.254 4.066 4.320 -0.000 0.000 0.214 140 K C 1.988 178.615 176.600 0.045 0.000 1.050 140 K CA 2.366 58.694 56.287 0.068 0.000 0.934 140 K CB -1.423 31.127 32.500 0.083 0.000 0.718 140 K HN 0.516 nan 8.250 nan 0.000 0.443 141 E N 1.488 121.708 120.200 0.033 0.000 2.097 141 E HA -0.237 4.112 4.350 -0.000 0.000 0.196 141 E C 2.094 178.707 176.600 0.023 0.000 1.000 141 E CA 1.973 58.387 56.400 0.023 0.000 0.804 141 E CB -0.576 29.130 29.700 0.011 0.000 0.740 141 E HN 0.786 nan 8.360 nan 0.000 0.454 142 K N -0.920 119.496 120.400 0.026 0.000 2.404 142 K HA 0.099 4.419 4.320 -0.000 0.000 0.194 142 K C 0.639 177.251 176.600 0.020 0.000 1.023 142 K CA 0.374 56.677 56.287 0.026 0.000 1.094 142 K CB 0.373 32.895 32.500 0.037 0.000 0.841 142 K HN 0.359 nan 8.250 nan 0.000 0.523 143 N N 1.262 119.975 118.700 0.023 0.000 2.758 143 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 143 N C -1.429 174.076 175.510 -0.008 0.000 1.076 143 N CA 0.564 53.625 53.050 0.019 0.000 0.696 143 N CB -1.406 37.093 38.487 0.020 0.000 0.979 143 N HN 0.158 nan 8.380 nan 0.000 0.550 144 L N -0.379 120.825 121.223 -0.032 0.000 2.354 144 L HA 0.735 5.075 4.340 -0.000 0.000 0.264 144 L C -0.417 176.348 176.870 -0.174 0.000 1.008 144 L CA -1.265 53.490 54.840 -0.141 0.000 0.819 144 L CB 1.708 43.628 42.059 -0.232 0.000 1.339 144 L HN 0.092 nan 8.230 nan 0.000 0.420 145 L N 1.779 122.862 121.223 -0.233 0.000 2.381 145 L HA 0.548 4.888 4.340 -0.000 0.000 0.274 145 L C -1.053 175.689 176.870 -0.213 0.000 0.988 145 L CA 0.014 54.792 54.840 -0.103 0.000 0.824 145 L CB 1.326 43.416 42.059 0.052 0.000 1.263 145 L HN 0.430 nan 8.230 nan 0.000 0.410 146 H N 4.508 123.656 119.070 0.130 0.000 2.495 146 H HA 0.639 5.195 4.556 -0.000 0.000 0.348 146 H C -1.150 174.259 175.328 0.136 0.000 1.113 146 H CA -0.677 55.441 56.048 0.116 0.000 1.195 146 H CB 2.303 32.126 29.762 0.102 0.000 1.521 146 H HN 0.392 nan 8.280 nan 0.000 0.509 147 V N 3.663 123.709 119.914 0.220 0.000 2.409 147 V HA 0.206 4.326 4.120 -0.000 0.000 0.290 147 V C 0.014 176.171 176.094 0.105 0.000 1.017 147 V CA -0.535 61.857 62.300 0.153 0.000 0.841 147 V CB 1.595 33.484 31.823 0.110 0.000 1.003 147 V HN 0.781 nan 8.190 nan 0.000 0.426 148 T N 4.008 118.608 114.554 0.077 0.000 2.807 148 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 148 T C -0.695 173.983 174.700 -0.037 0.000 0.993 148 T CA -0.553 61.557 62.100 0.015 0.000 0.970 148 T CB 1.542 70.410 68.868 0.000 0.000 0.950 148 T HN 0.925 nan 8.240 nan 0.000 0.441 149 D N -0.004 120.359 120.400 -0.062 0.000 2.433 149 D HA 0.455 5.095 4.640 -0.000 0.000 0.236 149 D C 0.260 176.489 176.300 -0.119 0.000 1.026 149 D CA -0.830 53.108 54.000 -0.103 0.000 0.884 149 D CB 1.072 41.797 40.800 -0.124 0.000 1.384 149 D HN 0.392 nan 8.370 nan 0.000 0.477 150 T N -1.218 113.249 114.554 -0.146 0.000 3.221 150 T HA 0.529 4.879 4.350 -0.000 0.000 0.246 150 T C 0.876 175.475 174.700 -0.169 0.000 0.952 150 T CA -0.582 61.435 62.100 -0.138 0.000 0.994 150 T CB -0.263 68.530 68.868 -0.124 0.000 1.127 150 T HN 0.517 nan 8.240 nan 0.000 0.549 151 G N 0.493 109.184 108.800 -0.182 0.000 2.485 151 G HA2 0.314 4.274 3.960 -0.000 0.000 0.260 151 G HA3 0.314 4.274 3.960 -0.000 0.000 0.260 151 G C 1.080 175.878 174.900 -0.170 0.000 1.459 151 G CA -0.143 44.836 45.100 -0.203 0.000 1.060 151 G HN 0.253 nan 8.290 nan 0.000 0.546 152 V N 0.120 119.936 119.914 -0.163 0.000 2.759 152 V HA 0.291 4.411 4.120 -0.000 0.000 0.256 152 V C 1.581 177.573 176.094 -0.170 0.000 1.080 152 V CA 2.311 64.502 62.300 -0.181 0.000 1.101 152 V CB -1.253 30.491 31.823 -0.133 0.000 0.698 152 V HN 1.978 nan 8.190 nan 0.000 0.477 153 G N 0.006 108.747 108.800 -0.098 0.000 2.855 153 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.352 153 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.352 153 G C -0.596 174.341 174.900 0.062 0.000 1.415 153 G CA 0.187 45.266 45.100 -0.036 0.000 0.871 153 G HN 0.560 nan 8.290 nan 0.000 0.543 154 M N 0.821 120.451 119.600 0.050 0.000 2.386 154 M HA 0.464 4.944 4.480 -0.000 0.000 0.293 154 M C 0.729 177.005 176.300 -0.041 0.000 1.120 154 M CA -0.357 54.936 55.300 -0.011 0.000 0.909 154 M CB 2.587 35.111 32.600 -0.127 0.000 1.661 154 M HN 1.103 nan 8.290 nan 0.000 0.452 155 T N -1.693 112.754 114.554 -0.178 0.000 2.754 155 T HA 0.277 4.627 4.350 -0.000 0.000 0.286 155 T C 1.028 175.581 174.700 -0.244 0.000 0.997 155 T CA -0.413 61.561 62.100 -0.209 0.000 0.982 155 T CB 1.146 69.832 68.868 -0.303 0.000 1.027 155 T HN 0.860 nan 8.240 nan 0.000 0.529 156 R N 0.437 120.700 120.500 -0.394 0.000 2.091 156 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 156 R C 2.717 178.862 176.300 -0.258 0.000 1.136 156 R CA 2.043 57.839 56.100 -0.507 0.000 0.959 156 R CB -1.145 28.653 30.300 -0.836 0.000 0.856 156 R HN 0.912 nan 8.270 nan 0.000 0.437 157 E N 1.219 121.294 120.200 -0.208 0.000 2.110 157 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 157 E C 1.696 178.200 176.600 -0.159 0.000 0.988 157 E CA 1.566 57.877 56.400 -0.148 0.000 0.804 157 E CB -0.486 29.144 29.700 -0.118 0.000 0.745 157 E HN 0.738 nan 8.360 nan 0.000 0.458 158 E N -0.264 119.825 120.200 -0.185 0.000 2.208 158 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 158 E C 2.263 178.728 176.600 -0.225 0.000 0.988 158 E CA 0.637 56.924 56.400 -0.189 0.000 0.828 158 E CB -0.082 29.503 29.700 -0.193 0.000 0.763 158 E HN 0.475 nan 8.360 nan 0.000 0.478 159 L N 0.421 121.509 121.223 -0.225 0.000 2.027 159 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 159 L C 2.415 179.113 176.870 -0.287 0.000 1.074 159 L CA 0.821 55.496 54.840 -0.276 0.000 0.745 159 L CB -0.306 41.673 42.059 -0.134 0.000 0.898 159 L HN 0.061 nan 8.230 nan 0.000 0.433 160 V N -0.052 119.745 119.914 -0.195 0.000 2.343 160 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 160 V C 2.497 178.498 176.094 -0.155 0.000 1.051 160 V CA 1.940 64.120 62.300 -0.199 0.000 1.036 160 V CB -0.493 31.138 31.823 -0.321 0.000 0.654 160 V HN 0.429 nan 8.190 nan 0.000 0.451 161 K N 0.100 120.414 120.400 -0.142 0.000 2.031 161 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 161 K C 2.001 178.530 176.600 -0.118 0.000 1.049 161 K CA 1.481 57.712 56.287 -0.094 0.000 0.939 161 K CB -0.105 32.343 32.500 -0.087 0.000 0.717 161 K HN 0.415 nan 8.250 nan 0.000 0.438 162 N N 0.716 119.296 118.700 -0.201 0.000 2.270 162 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 162 N C 1.607 176.950 175.510 -0.279 0.000 1.016 162 N CA 1.002 53.908 53.050 -0.240 0.000 0.870 162 N CB 0.043 38.345 38.487 -0.308 0.000 0.979 162 N HN 0.245 nan 8.380 nan 0.000 0.431 163 L N -1.384 119.602 121.223 -0.395 0.000 2.515 163 L HA 0.294 4.634 4.340 -0.000 0.000 0.223 163 L C 1.875 178.786 176.870 0.068 0.000 1.079 163 L CA 0.414 55.014 54.840 -0.400 0.000 0.857 163 L CB 0.044 41.398 42.059 -1.176 0.000 1.050 163 L HN 0.095 nan 8.230 nan 0.000 0.476 164 G N -0.263 108.481 108.800 -0.093 0.000 3.126 164 G HA2 0.115 4.075 3.960 -0.000 0.000 0.224 164 G HA3 0.115 4.075 3.960 -0.000 0.000 0.224 164 G C 0.536 175.636 174.900 0.334 0.000 1.142 164 G CA 0.706 45.880 45.100 0.124 0.000 0.759 164 G HN 0.324 nan 8.290 nan 0.000 0.550 165 T N -2.409 112.269 114.554 0.207 0.000 2.841 165 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 165 T C -1.544 173.234 174.700 0.130 0.000 1.166 165 T CA -0.842 61.362 62.100 0.174 0.000 1.007 165 T CB 2.676 71.614 68.868 0.116 0.000 1.253 165 T HN 0.150 nan 8.240 nan 0.000 0.511 166 I N 0.496 121.134 120.570 0.115 0.000 2.607 166 I HA 0.770 4.940 4.170 -0.000 0.000 0.290 166 I C -0.883 175.285 176.117 0.086 0.000 1.129 166 I CA -0.674 60.680 61.300 0.090 0.000 1.042 166 I CB 1.882 39.968 38.000 0.142 0.000 1.242 166 I HN 1.187 nan 8.210 nan 0.000 0.421 167 A N 5.420 128.269 122.820 0.048 0.000 3.368 167 A HA 0.715 5.035 4.320 -0.000 0.000 0.211 167 A C -0.287 177.326 177.584 0.048 0.000 1.004 167 A CA 0.021 52.095 52.037 0.061 0.000 1.059 167 A CB -0.295 18.730 19.000 0.041 0.000 1.298 167 A HN 0.761 nan 8.150 nan 0.000 0.613 168 K N -0.420 120.032 120.400 0.086 0.000 2.106 168 K HA 0.872 5.192 4.320 -0.000 0.000 0.246 168 K C 1.334 178.047 176.600 0.187 0.000 0.987 168 K CA 0.312 56.654 56.287 0.092 0.000 0.904 168 K CB 0.227 32.735 32.500 0.013 0.000 1.071 168 K HN 1.291 nan 8.250 nan 0.000 0.453 169 S N 0.166 115.957 115.700 0.151 0.000 2.365 169 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 169 S C 2.044 176.731 174.600 0.146 0.000 1.037 169 S CA 2.252 60.527 58.200 0.125 0.000 1.060 169 S CB -0.893 62.362 63.200 0.093 0.000 0.974 169 S HN 1.467 nan 8.310 nan 0.000 0.427 170 G N 0.629 109.536 108.800 0.178 0.000 3.340 170 G HA2 0.329 4.289 3.960 -0.000 0.000 0.240 170 G HA3 0.329 4.289 3.960 -0.000 0.000 0.240 170 G C 0.986 175.853 174.900 -0.054 0.000 1.327 170 G CA 0.804 45.937 45.100 0.055 0.000 1.170 170 G HN 0.472 nan 8.290 nan 0.000 0.520 171 T N 0.596 115.243 114.554 0.156 0.000 2.746 171 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 171 T C 3.042 177.795 174.700 0.088 0.000 1.039 171 T CA 1.850 64.076 62.100 0.211 0.000 1.142 171 T CB -0.180 68.867 68.868 0.297 0.000 0.866 171 T HN 0.483 nan 8.240 nan 0.000 0.444 172 S N 1.012 116.749 115.700 0.061 0.000 2.377 172 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 172 S C 2.306 176.899 174.600 -0.011 0.000 1.030 172 S CA 1.705 59.922 58.200 0.029 0.000 0.970 172 S CB -0.849 62.369 63.200 0.030 0.000 0.830 172 S HN 0.614 nan 8.310 nan 0.000 0.473 173 E N 0.558 120.748 120.200 -0.017 0.000 2.077 173 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 173 E C 1.801 178.354 176.600 -0.077 0.000 0.989 173 E CA 1.503 57.880 56.400 -0.039 0.000 0.800 173 E CB -1.114 28.573 29.700 -0.022 0.000 0.746 173 E HN 0.717 nan 8.360 nan 0.000 0.452 174 F N 0.821 120.580 119.950 -0.318 0.000 2.102 174 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 174 F C 2.260 177.917 175.800 -0.239 0.000 1.105 174 F CA 1.640 59.385 58.000 -0.426 0.000 1.239 174 F CB -0.272 38.120 39.000 -1.013 0.000 0.991 174 F HN 0.152 nan 8.300 nan 0.000 0.474 175 L N 0.056 121.154 121.223 -0.208 0.000 2.083 175 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 175 L C 2.064 178.804 176.870 -0.216 0.000 1.083 175 L CA 1.577 56.289 54.840 -0.214 0.000 0.752 175 L CB -0.877 41.154 42.059 -0.047 0.000 0.899 175 L HN 0.167 nan 8.230 nan 0.000 0.433 176 N N 0.069 118.675 118.700 -0.157 0.000 2.142 176 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 176 N C 1.727 177.143 175.510 -0.158 0.000 1.023 176 N CA 1.127 54.104 53.050 -0.122 0.000 0.852 176 N CB -0.055 38.385 38.487 -0.078 0.000 0.998 176 N HN 0.246 nan 8.380 nan 0.000 0.424 177 K N -0.215 120.058 120.400 -0.212 0.000 2.097 177 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 177 K C 1.740 178.175 176.600 -0.275 0.000 1.050 177 K CA 0.846 57.005 56.287 -0.213 0.000 0.938 177 K CB -0.047 32.331 32.500 -0.203 0.000 0.718 177 K HN 0.145 nan 8.250 nan 0.000 0.442 178 M N 0.565 119.896 119.600 -0.448 0.000 2.086 178 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 178 M C 2.133 178.306 176.300 -0.211 0.000 1.067 178 M CA 1.801 56.859 55.300 -0.403 0.000 1.116 178 M CB -1.156 31.120 32.600 -0.541 0.000 1.348 178 M HN 0.120 nan 8.290 nan 0.000 0.407 179 T N 0.579 115.027 114.554 -0.176 0.000 2.777 179 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 179 T C 2.112 176.762 174.700 -0.083 0.000 1.040 179 T CA 1.957 63.995 62.100 -0.104 0.000 1.141 179 T CB -0.468 68.349 68.868 -0.085 0.000 0.868 179 T HN 0.634 nan 8.240 nan 0.000 0.444 180 E N 1.375 121.519 120.200 -0.093 0.000 2.153 180 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 180 E C 2.335 178.898 176.600 -0.061 0.000 0.988 180 E CA 1.420 57.779 56.400 -0.068 0.000 0.811 180 E CB -1.092 28.566 29.700 -0.069 0.000 0.746 180 E HN 0.625 nan 8.360 nan 0.000 0.466 181 A N 0.229 123.001 122.820 -0.080 0.000 1.933 181 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 181 A C 1.834 179.392 177.584 -0.043 0.000 1.175 181 A CA 1.290 53.289 52.037 -0.064 0.000 0.628 181 A CB -0.087 18.863 19.000 -0.084 0.000 0.814 181 A HN 0.613 nan 8.150 nan 0.000 0.444 189 S N 1.609 117.335 115.700 0.042 0.000 2.400 189 S HA -0.035 4.435 4.470 -0.000 0.000 0.232 189 S C 2.091 176.730 174.600 0.064 0.000 1.025 189 S CA 1.722 59.951 58.200 0.048 0.000 0.993 189 S CB -0.965 62.251 63.200 0.026 0.000 0.808 189 S HN 0.973 nan 8.310 nan 0.000 0.478 190 E N 2.003 122.242 120.200 0.064 0.000 2.046 190 E HA 0.155 4.505 4.350 -0.000 0.000 0.190 190 E C 2.092 178.762 176.600 0.117 0.000 0.982 190 E CA 1.160 57.602 56.400 0.071 0.000 0.800 190 E CB -1.147 28.586 29.700 0.054 0.000 0.756 190 E HN 0.634 nan 8.360 nan 0.000 0.449 191 L N -0.118 121.204 121.223 0.164 0.000 1.990 191 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 191 L C 2.944 180.062 176.870 0.413 0.000 1.072 191 L CA 1.669 56.697 54.840 0.314 0.000 0.755 191 L CB -0.572 41.685 42.059 0.329 0.000 0.889 191 L HN 0.310 nan 8.230 nan 0.000 0.432 192 I N -0.131 120.673 120.570 0.389 0.000 2.194 192 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 192 I C 2.617 178.825 176.117 0.152 0.000 1.093 192 I CA 1.621 63.126 61.300 0.342 0.000 1.355 192 I CB -0.934 37.227 38.000 0.268 0.000 1.046 192 I HN 0.330 nan 8.210 nan 0.000 0.413 193 G N -0.234 108.630 108.800 0.107 0.000 2.418 193 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 193 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 193 G C 1.787 176.708 174.900 0.035 0.000 1.158 193 G CA 1.164 46.291 45.100 0.045 0.000 0.771 193 G HN 0.467 nan 8.290 nan 0.000 0.545 194 Q N -0.102 119.740 119.800 0.069 0.000 2.124 194 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 194 Q C 2.243 178.283 176.000 0.066 0.000 0.977 194 Q CA 1.419 57.261 55.803 0.065 0.000 0.850 194 Q CB -0.825 27.970 28.738 0.094 0.000 0.901 194 Q HN 0.656 nan 8.270 nan 0.000 0.429 195 F N -0.193 119.626 119.950 -0.218 0.000 2.710 195 F HA 0.324 4.851 4.527 -0.000 0.000 0.298 195 F C 1.577 177.217 175.800 -0.267 0.000 1.137 195 F CA 0.662 58.423 58.000 -0.399 0.000 1.444 195 F CB 0.447 38.782 39.000 -1.108 0.000 1.111 195 F HN 0.460 nan 8.300 nan 0.000 0.580 196 G N 0.830 109.535 108.800 -0.158 0.000 2.160 196 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.251 196 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.251 196 G C 0.440 175.247 174.900 -0.156 0.000 1.008 196 G CA 0.456 45.451 45.100 -0.175 0.000 0.724 196 G HN 0.775 nan 8.290 nan 0.000 0.514 197 V N -2.158 117.719 119.914 -0.060 0.000 3.099 197 V HA 0.668 4.788 4.120 -0.000 0.000 0.356 197 V C 1.920 178.137 176.094 0.205 0.000 1.364 197 V CA 0.997 63.371 62.300 0.124 0.000 1.229 197 V CB 0.061 32.051 31.823 0.279 0.000 1.227 197 V HN 0.729 nan 8.190 nan 0.000 0.493 198 G N 0.495 109.349 108.800 0.090 0.000 2.470 198 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 198 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 198 G C 1.109 176.036 174.900 0.045 0.000 1.121 198 G CA 1.059 46.205 45.100 0.076 0.000 0.766 198 G HN 0.610 nan 8.290 nan 0.000 0.553 199 F N 1.359 121.192 119.950 -0.195 0.000 2.087 199 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 199 F C 2.324 177.949 175.800 -0.293 0.000 1.100 199 F CA 1.378 59.174 58.000 -0.341 0.000 1.226 199 F CB -0.452 38.184 39.000 -0.607 0.000 0.983 199 F HN 0.233 nan 8.300 nan 0.000 0.479 200 Y N 0.823 121.089 120.300 -0.055 0.000 2.465 200 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 200 Y C 2.853 178.730 175.900 -0.039 0.000 1.150 200 Y CA 1.140 59.208 58.100 -0.052 0.000 1.293 200 Y CB -1.558 37.001 38.460 0.165 0.000 0.977 200 Y HN 0.257 nan 8.280 nan 0.000 0.556 201 S N -0.551 115.185 115.700 0.061 0.000 2.507 201 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 201 S C 2.159 176.739 174.600 -0.032 0.000 0.988 201 S CA 0.501 58.744 58.200 0.072 0.000 0.944 201 S CB -0.557 62.699 63.200 0.093 0.000 0.762 201 S HN 0.387 nan 8.310 nan 0.000 0.526 202 A N 1.099 123.771 122.820 -0.247 0.000 2.019 202 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 202 A C 1.586 178.896 177.584 -0.456 0.000 1.164 202 A CA 0.913 52.696 52.037 -0.425 0.000 0.644 202 A CB -0.971 17.620 19.000 -0.681 0.000 0.805 202 A HN 0.549 nan 8.150 nan 0.000 0.449 203 F N -0.139 119.712 119.950 -0.165 0.000 2.641 203 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 203 F C 1.730 177.484 175.800 -0.078 0.000 1.146 203 F CA 0.365 58.307 58.000 -0.096 0.000 1.464 203 F CB -0.378 38.602 39.000 -0.035 0.000 1.101 203 F HN 0.128 nan 8.300 nan 0.000 0.585 204 L N -0.608 120.636 121.223 0.035 0.000 2.217 204 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 204 L C 1.945 178.788 176.870 -0.045 0.000 1.107 204 L CA 0.912 55.772 54.840 0.033 0.000 0.783 204 L CB -0.247 41.843 42.059 0.052 0.000 0.919 204 L HN 0.149 nan 8.230 nan 0.000 0.442 205 V N -5.229 114.551 119.914 -0.222 0.000 3.477 205 V HA 0.524 4.644 4.120 -0.000 0.000 0.297 205 V C 0.494 176.452 176.094 -0.228 0.000 1.433 205 V CA -0.079 62.056 62.300 -0.276 0.000 1.052 205 V CB 0.073 31.485 31.823 -0.684 0.000 0.895 205 V HN 0.094 nan 8.190 nan 0.000 0.438 206 A N -0.083 122.622 122.820 -0.192 0.000 2.355 206 A HA 0.697 5.017 4.320 -0.000 0.000 0.317 206 A C 0.200 177.813 177.584 0.049 0.000 1.094 206 A CA -0.218 51.746 52.037 -0.122 0.000 0.764 206 A CB 1.393 20.245 19.000 -0.245 0.000 1.230 206 A HN 0.115 nan 8.150 nan 0.000 0.448 207 D N 0.330 120.768 120.400 0.064 0.000 2.323 207 D HA 0.079 4.719 4.640 -0.000 0.000 0.209 207 D C 0.218 176.631 176.300 0.188 0.000 0.973 207 D CA 1.332 55.406 54.000 0.123 0.000 0.874 207 D CB 0.396 41.240 40.800 0.073 0.000 0.930 207 D HN 0.555 nan 8.370 nan 0.000 0.521 208 K N -0.145 120.344 120.400 0.147 0.000 2.542 208 K HA 0.392 4.712 4.320 -0.000 0.000 0.259 208 K C -1.842 174.808 176.600 0.082 0.000 0.932 208 K CA -0.537 55.864 56.287 0.190 0.000 0.820 208 K CB 2.546 35.125 32.500 0.133 0.000 1.345 208 K HN -0.338 nan 8.250 nan 0.000 0.432 209 V N 4.898 124.898 119.914 0.144 0.000 2.540 209 V HA 0.546 4.666 4.120 -0.000 0.000 0.302 209 V C -0.595 175.711 176.094 0.353 0.000 1.035 209 V CA -0.735 61.625 62.300 0.099 0.000 0.873 209 V CB 1.608 33.344 31.823 -0.145 0.000 0.992 209 V HN 0.621 nan 8.190 nan 0.000 0.428 210 I N 4.529 125.273 120.570 0.290 0.000 2.465 210 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 210 I C -0.841 175.476 176.117 0.333 0.000 1.014 210 I CA -0.917 60.588 61.300 0.341 0.000 1.093 210 I CB 2.238 40.368 38.000 0.215 0.000 1.267 210 I HN 0.251 nan 8.210 nan 0.000 0.431 211 V N 4.688 124.840 119.914 0.397 0.000 2.376 211 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 211 V C -0.106 176.090 176.094 0.170 0.000 1.015 211 V CA -0.392 62.026 62.300 0.196 0.000 0.834 211 V CB 1.645 33.456 31.823 -0.021 0.000 1.001 211 V HN 0.741 nan 8.190 nan 0.000 0.428 212 T N 3.618 118.241 114.554 0.114 0.000 2.794 212 T HA 0.610 4.960 4.350 -0.000 0.000 0.280 212 T C -0.197 174.534 174.700 0.052 0.000 0.987 212 T CA -0.302 61.857 62.100 0.097 0.000 0.993 212 T CB 1.484 70.401 68.868 0.080 0.000 0.939 212 T HN 0.619 nan 8.240 nan 0.000 0.449 213 S N 1.765 117.501 115.700 0.061 0.000 2.541 213 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 213 S C -1.640 172.998 174.600 0.063 0.000 1.133 213 S CA -0.842 57.377 58.200 0.030 0.000 0.876 213 S CB 1.403 64.597 63.200 -0.010 0.000 1.105 213 S HN 0.594 nan 8.310 nan 0.000 0.470 214 K N 2.647 123.072 120.400 0.042 0.000 2.578 214 K HA 0.422 4.742 4.320 -0.000 0.000 0.250 214 K C -1.534 175.103 176.600 0.061 0.000 0.955 214 K CA -0.544 55.780 56.287 0.061 0.000 0.825 214 K CB 0.762 33.277 32.500 0.026 0.000 1.151 214 K HN 0.744 nan 8.250 nan 0.000 0.432 215 H N 3.417 122.481 119.070 -0.010 0.000 2.499 215 H HA 0.355 4.911 4.556 -0.000 0.000 0.340 215 H C 0.061 175.379 175.328 -0.017 0.000 1.148 215 H CA -0.339 55.692 56.048 -0.029 0.000 1.215 215 H CB 1.612 31.349 29.762 -0.041 0.000 1.529 215 H HN 0.666 nan 8.280 nan 0.000 0.510 216 N N 2.292 120.904 118.700 -0.148 0.000 2.272 216 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 216 N C 0.367 175.983 175.510 0.178 0.000 1.014 216 N CA 0.845 53.893 53.050 -0.002 0.000 0.870 216 N CB 0.093 38.511 38.487 -0.115 0.000 0.975 216 N HN 0.524 nan 8.380 nan 0.000 0.433 217 N N 0.458 119.441 118.700 0.472 0.000 2.268 217 N HA 0.042 4.782 4.740 -0.000 0.000 0.204 217 N C -0.599 174.962 175.510 0.086 0.000 1.124 217 N CA 0.214 53.382 53.050 0.196 0.000 0.838 217 N CB 0.547 39.090 38.487 0.094 0.000 0.994 217 N HN 0.223 nan 8.380 nan 0.000 0.489 218 D N -1.513 118.958 120.400 0.118 0.000 2.692 218 D HA 0.190 4.830 4.640 -0.000 0.000 0.303 218 D C -0.620 175.760 176.300 0.133 0.000 1.278 218 D CA -0.309 53.748 54.000 0.095 0.000 0.852 218 D CB 0.984 41.808 40.800 0.041 0.000 1.375 218 D HN 0.039 nan 8.370 nan 0.000 0.453 219 T N -1.662 113.000 114.554 0.181 0.000 2.881 219 T HA 0.423 4.772 4.350 -0.000 0.000 0.278 219 T C 0.346 175.153 174.700 0.177 0.000 0.982 219 T CA -0.674 61.501 62.100 0.125 0.000 0.989 219 T CB 0.819 69.717 68.868 0.050 0.000 1.058 219 T HN 0.343 nan 8.240 nan 0.000 0.529 220 Q N 0.654 120.483 119.800 0.048 0.000 2.313 220 Q HA 0.209 4.549 4.340 -0.000 0.000 0.266 220 Q C -1.067 174.902 176.000 -0.051 0.000 0.989 220 Q CA 0.083 55.917 55.803 0.052 0.000 0.890 220 Q CB 0.175 28.917 28.738 0.007 0.000 1.200 220 Q HN 0.769 nan 8.270 nan 0.000 0.396 221 H N 2.058 121.154 119.070 0.044 0.000 2.834 221 H HA 0.592 5.148 4.556 -0.000 0.000 0.369 221 H C -0.927 174.454 175.328 0.088 0.000 1.174 221 H CA -0.596 55.491 56.048 0.066 0.000 1.165 221 H CB 1.439 31.243 29.762 0.070 0.000 1.820 221 H HN 0.534 nan 8.280 nan 0.000 0.558 222 I N 0.905 121.620 120.570 0.241 0.000 2.498 222 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 222 I C -1.243 175.060 176.117 0.310 0.000 1.032 222 I CA -0.594 60.841 61.300 0.226 0.000 1.073 222 I CB 1.834 39.928 38.000 0.156 0.000 1.251 222 I HN 0.441 nan 8.210 nan 0.000 0.426 223 W N 7.063 128.427 121.300 0.106 0.000 2.573 223 W HA 0.590 5.250 4.660 -0.000 0.000 0.326 223 W C -0.833 175.782 176.519 0.160 0.000 1.049 223 W CA -0.122 57.295 57.345 0.120 0.000 1.220 223 W CB 1.384 30.855 29.460 0.017 0.000 1.373 223 W HN 0.518 nan 8.180 nan 0.000 0.507 224 E N 3.475 123.579 120.200 -0.160 0.000 2.343 224 E HA 0.686 5.036 4.350 -0.000 0.000 0.278 224 E C -1.502 174.821 176.600 -0.462 0.000 0.910 224 E CA -0.984 55.336 56.400 -0.132 0.000 0.757 224 E CB 1.977 31.695 29.700 0.030 0.000 1.218 224 E HN 0.253 nan 8.360 nan 0.000 0.435 225 S N 0.956 116.543 115.700 -0.188 0.000 2.543 225 S HA 0.383 4.853 4.470 -0.000 0.000 0.274 225 S C -1.322 173.474 174.600 0.327 0.000 1.149 225 S CA -0.286 57.926 58.200 0.021 0.000 0.866 225 S CB 0.987 64.203 63.200 0.025 0.000 1.111 225 S HN 0.668 nan 8.310 nan 0.000 0.457 226 D N 1.701 122.245 120.400 0.241 0.000 2.402 226 D HA 0.178 4.818 4.640 -0.000 0.000 0.216 226 D C 0.959 177.273 176.300 0.023 0.000 1.128 226 D CA 0.782 54.915 54.000 0.221 0.000 0.833 226 D CB -0.024 40.846 40.800 0.118 0.000 0.971 226 D HN 1.217 nan 8.370 nan 0.000 0.503 227 S N -0.765 114.900 115.700 -0.058 0.000 2.488 227 S HA -0.242 4.228 4.470 -0.000 0.000 0.258 227 S C 0.704 175.261 174.600 -0.071 0.000 1.281 227 S CA 0.683 58.633 58.200 -0.417 0.000 1.334 227 S CB -2.415 60.221 63.200 -0.941 0.000 1.647 227 S HN 0.337 nan 8.310 nan 0.000 0.635 228 N N 2.741 121.491 118.700 0.084 0.000 2.299 228 N HA 0.274 5.014 4.740 -0.000 0.000 0.187 228 N C 0.356 175.986 175.510 0.200 0.000 1.099 228 N CA 1.097 54.210 53.050 0.106 0.000 0.867 228 N CB 0.343 38.856 38.487 0.043 0.000 0.974 228 N HN 1.048 nan 8.380 nan 0.000 0.477 229 E N -0.791 119.593 120.200 0.307 0.000 2.383 229 E HA 0.261 4.611 4.350 -0.000 0.000 0.274 229 E C -1.540 175.117 176.600 0.095 0.000 1.205 229 E CA -0.993 55.490 56.400 0.139 0.000 0.912 229 E CB 0.556 30.244 29.700 -0.020 0.000 1.345 229 E HN -0.077 nan 8.360 nan 0.000 0.413 230 F N -0.420 119.373 119.950 -0.262 0.000 2.662 230 F HA 0.881 5.408 4.527 -0.000 0.000 0.312 230 F C -1.159 174.500 175.800 -0.235 0.000 1.113 230 F CA -0.246 57.480 58.000 -0.458 0.000 0.951 230 F CB 1.986 40.428 39.000 -0.929 0.000 1.344 230 F HN 0.799 nan 8.300 nan 0.000 0.462 231 S N 0.836 116.505 115.700 -0.051 0.000 2.569 231 S HA 0.892 5.362 4.470 -0.000 0.000 0.280 231 S C -1.917 172.800 174.600 0.196 0.000 1.111 231 S CA -0.726 57.539 58.200 0.108 0.000 0.887 231 S CB 1.704 64.915 63.200 0.018 0.000 1.095 231 S HN 0.919 nan 8.310 nan 0.000 0.476 232 V N 2.713 122.837 119.914 0.349 0.000 2.588 232 V HA 0.704 4.824 4.120 -0.000 0.000 0.304 232 V C -0.374 175.900 176.094 0.299 0.000 1.042 232 V CA -0.636 61.864 62.300 0.333 0.000 0.877 232 V CB 1.133 33.154 31.823 0.331 0.000 0.996 232 V HN 1.050 nan 8.190 nan 0.000 0.425 233 I N 1.376 122.103 120.570 0.262 0.000 2.994 233 I HA 0.987 5.157 4.170 -0.000 0.000 0.306 233 I C 0.048 176.247 176.117 0.137 0.000 1.195 233 I CA -1.088 60.329 61.300 0.194 0.000 1.001 233 I CB 2.230 40.294 38.000 0.107 0.000 1.244 233 I HN 0.621 nan 8.210 nan 0.000 0.437 234 A N 2.417 125.231 122.820 -0.010 0.000 2.477 234 A HA 0.179 4.499 4.320 -0.000 0.000 0.246 234 A C -0.174 177.310 177.584 -0.167 0.000 1.078 234 A CA -0.025 51.810 52.037 -0.337 0.000 0.770 234 A CB 0.065 18.915 19.000 -0.250 0.000 1.011 234 A HN 0.794 nan 8.150 nan 0.000 0.494 235 D N 3.278 123.565 120.400 -0.189 0.000 2.346 235 D HA 0.161 4.801 4.640 -0.000 0.000 0.260 235 D C -1.197 175.066 176.300 -0.063 0.000 1.252 235 D CA -1.550 52.407 54.000 -0.072 0.000 0.895 235 D CB 1.068 41.842 40.800 -0.045 0.000 1.097 235 D HN 0.290 nan 8.370 nan 0.000 0.489 236 P HA -0.063 nan 4.420 nan 0.000 0.230 236 P C 0.740 178.026 177.300 -0.024 0.000 1.158 236 P CA 0.478 63.562 63.100 -0.027 0.000 0.769 236 P CB 0.369 32.061 31.700 -0.014 0.000 0.807 237 R N -0.492 119.995 120.500 -0.022 0.000 2.299 237 R HA 0.261 4.601 4.340 -0.000 0.000 0.197 237 R C 1.415 177.700 176.300 -0.024 0.000 0.971 237 R CA 0.499 56.587 56.100 -0.020 0.000 1.030 237 R CB -0.342 29.947 30.300 -0.017 0.000 0.932 237 R HN 0.199 nan 8.270 nan 0.000 0.477 238 G N 1.802 110.583 108.800 -0.031 0.000 2.593 238 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.237 238 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.237 238 G C -0.688 174.197 174.900 -0.025 0.000 1.312 238 G CA -0.161 44.921 45.100 -0.031 0.000 0.896 238 G HN 0.404 nan 8.290 nan 0.000 0.574 239 N N 0.969 119.658 118.700 -0.018 0.000 2.482 239 N HA 0.419 5.159 4.740 -0.000 0.000 0.242 239 N C 1.443 176.943 175.510 -0.016 0.000 1.100 239 N CA 0.904 53.947 53.050 -0.012 0.000 0.946 239 N CB 0.553 39.036 38.487 -0.006 0.000 1.227 239 N HN 0.980 nan 8.380 nan 0.000 0.508 240 T N 0.114 114.657 114.554 -0.018 0.000 3.014 240 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 240 T C 1.556 176.238 174.700 -0.028 0.000 1.060 240 T CA 0.075 62.160 62.100 -0.025 0.000 1.040 240 T CB -0.092 68.758 68.868 -0.029 0.000 0.971 240 T HN 0.330 nan 8.240 nan 0.000 0.497 241 L N 0.542 121.751 121.223 -0.025 0.000 2.307 241 L HA 0.356 4.696 4.340 -0.000 0.000 0.211 241 L C 2.515 179.363 176.870 -0.037 0.000 1.099 241 L CA 0.866 55.687 54.840 -0.032 0.000 0.816 241 L CB -0.668 41.376 42.059 -0.025 0.000 0.952 241 L HN 0.598 nan 8.230 nan 0.000 0.455 242 G N 0.499 109.282 108.800 -0.029 0.000 3.329 242 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 242 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 242 G C 0.549 175.426 174.900 -0.039 0.000 1.358 242 G CA 0.371 45.452 45.100 -0.032 0.000 0.856 242 G HN 0.347 nan 8.290 nan 0.000 0.551 243 R N -0.186 120.284 120.500 -0.051 0.000 2.736 243 R HA 0.543 4.883 4.340 -0.000 0.000 0.250 243 R C -0.039 176.215 176.300 -0.077 0.000 1.098 243 R CA 0.683 56.742 56.100 -0.068 0.000 0.978 243 R CB 0.634 30.879 30.300 -0.092 0.000 1.263 243 R HN 2.261 nan 8.270 nan 0.000 0.460 244 G N 0.964 109.719 108.800 -0.075 0.000 2.316 244 G HA2 0.056 4.016 3.960 -0.000 0.000 0.349 244 G HA3 0.056 4.016 3.960 -0.000 0.000 0.349 244 G C -1.525 173.340 174.900 -0.059 0.000 1.274 244 G CA -0.396 44.655 45.100 -0.083 0.000 1.018 244 G HN 0.582 nan 8.290 nan 0.000 0.486 245 T N 0.221 114.737 114.554 -0.064 0.000 2.933 245 T HA 0.714 5.064 4.350 -0.000 0.000 0.305 245 T C -0.769 173.916 174.700 -0.025 0.000 1.092 245 T CA -0.217 61.854 62.100 -0.049 0.000 1.008 245 T CB 2.010 70.828 68.868 -0.084 0.000 1.102 245 T HN 0.753 nan 8.240 nan 0.000 0.469 246 T N 3.390 117.950 114.554 0.010 0.000 2.812 246 T HA 0.545 4.895 4.350 -0.000 0.000 0.282 246 T C -0.436 174.315 174.700 0.085 0.000 0.990 246 T CA -0.646 61.486 62.100 0.052 0.000 0.960 246 T CB 0.534 69.442 68.868 0.065 0.000 0.948 246 T HN 0.340 nan 8.240 nan 0.000 0.438 247 I N 3.602 124.234 120.570 0.104 0.000 2.339 247 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 247 I C 0.439 176.642 176.117 0.143 0.000 0.994 247 I CA -0.457 60.916 61.300 0.123 0.000 1.191 247 I CB 1.113 39.181 38.000 0.114 0.000 1.343 247 I HN 0.541 nan 8.210 nan 0.000 0.458 248 T N 7.572 122.211 114.554 0.141 0.000 2.792 248 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 248 T C -0.005 174.693 174.700 -0.004 0.000 0.990 248 T CA -0.467 61.677 62.100 0.073 0.000 0.960 248 T CB 1.447 70.410 68.868 0.158 0.000 0.939 248 T HN 0.258 nan 8.240 nan 0.000 0.439 249 L N 3.286 124.455 121.223 -0.090 0.000 2.305 249 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 249 L C -0.297 176.510 176.870 -0.104 0.000 1.013 249 L CA -1.168 53.604 54.840 -0.113 0.000 0.819 249 L CB 1.699 43.657 42.059 -0.169 0.000 1.227 249 L HN 0.346 nan 8.230 nan 0.000 0.417 250 V N 5.247 125.124 119.914 -0.061 0.000 2.322 250 V HA 0.182 4.302 4.120 -0.000 0.000 0.258 250 V C 0.626 176.697 176.094 -0.037 0.000 1.074 250 V CA -0.352 61.929 62.300 -0.031 0.000 0.909 250 V CB 0.550 32.380 31.823 0.011 0.000 1.090 250 V HN 0.534 nan 8.190 nan 0.000 0.486 251 L N 4.716 125.913 121.223 -0.043 0.000 2.485 251 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 251 L C 0.951 177.820 176.870 -0.002 0.000 1.207 251 L CA 0.154 54.972 54.840 -0.036 0.000 0.855 251 L CB 0.137 42.196 42.059 0.001 0.000 1.114 251 L HN 0.537 nan 8.230 nan 0.000 0.485 252 K N 1.604 122.004 120.400 0.000 0.000 2.230 252 K HA 0.073 4.393 4.320 -0.000 0.000 0.253 252 K C 1.359 177.978 176.600 0.033 0.000 1.008 252 K CA 0.423 56.724 56.287 0.022 0.000 0.910 252 K CB 0.494 33.010 32.500 0.027 0.000 0.994 252 K HN 0.690 nan 8.250 nan 0.000 0.495 253 E N 2.046 122.264 120.200 0.031 0.000 2.085 253 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 253 E C 1.432 178.053 176.600 0.035 0.000 0.994 253 E CA 1.908 58.326 56.400 0.030 0.000 0.801 253 E CB -0.731 28.984 29.700 0.025 0.000 0.743 253 E HN 0.774 nan 8.360 nan 0.000 0.453 254 E N -0.294 119.930 120.200 0.040 0.000 2.516 254 E HA 0.277 4.627 4.350 -0.000 0.000 0.199 254 E C 1.315 177.954 176.600 0.066 0.000 1.069 254 E CA 0.760 57.187 56.400 0.045 0.000 0.876 254 E CB 0.274 30.003 29.700 0.048 0.000 0.843 254 E HN 0.473 nan 8.360 nan 0.000 0.530 255 A N 1.302 124.174 122.820 0.087 0.000 2.538 255 A HA 0.153 4.473 4.320 -0.000 0.000 0.269 255 A C 1.851 179.526 177.584 0.151 0.000 1.231 255 A CA 0.238 52.381 52.037 0.176 0.000 0.948 255 A CB 0.008 19.138 19.000 0.217 0.000 1.110 255 A HN 0.260 nan 8.150 nan 0.000 0.529 256 S N -0.621 115.118 115.700 0.065 0.000 2.465 256 S HA -0.137 4.333 4.470 -0.000 0.000 0.241 256 S C 1.435 176.048 174.600 0.021 0.000 1.000 256 S CA 1.611 59.843 58.200 0.053 0.000 0.964 256 S CB -0.939 62.280 63.200 0.033 0.000 0.763 256 S HN 0.719 nan 8.310 nan 0.000 0.512 257 D N 0.327 120.682 120.400 -0.076 0.000 2.263 257 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 257 D C 1.410 177.611 176.300 -0.165 0.000 0.971 257 D CA 0.978 54.878 54.000 -0.165 0.000 0.867 257 D CB -1.150 39.476 40.800 -0.291 0.000 0.929 257 D HN 0.788 nan 8.370 nan 0.000 0.492 258 Y N -0.617 119.741 120.300 0.095 0.000 2.553 258 Y HA 0.328 4.878 4.550 -0.000 0.000 0.303 258 Y C 1.846 177.822 175.900 0.126 0.000 1.194 258 Y CA 0.033 58.216 58.100 0.139 0.000 1.305 258 Y CB 0.143 38.715 38.460 0.187 0.000 1.045 258 Y HN 0.175 nan 8.280 nan 0.000 0.514 259 L N -0.722 120.613 121.223 0.188 0.000 2.664 259 L HA 0.119 4.459 4.340 -0.000 0.000 0.233 259 L C 0.359 177.317 176.870 0.147 0.000 1.113 259 L CA 0.063 55.000 54.840 0.163 0.000 0.896 259 L CB 0.219 42.351 42.059 0.121 0.000 1.163 259 L HN -0.011 nan 8.230 nan 0.000 0.497 260 E N 1.356 121.624 120.200 0.114 0.000 2.223 260 E HA 0.104 4.454 4.350 -0.000 0.000 0.282 260 E C 1.027 177.690 176.600 0.105 0.000 1.046 260 E CA -0.106 56.350 56.400 0.092 0.000 0.857 260 E CB 1.884 31.611 29.700 0.045 0.000 1.055 260 E HN 0.211 nan 8.360 nan 0.000 0.409 261 L N 2.468 123.757 121.223 0.110 0.000 1.997 261 L HA -0.355 3.985 4.340 -0.000 0.000 0.216 261 L C 2.341 179.246 176.870 0.059 0.000 1.074 261 L CA 2.454 57.353 54.840 0.097 0.000 0.763 261 L CB -0.883 41.208 42.059 0.053 0.000 0.890 261 L HN 0.691 nan 8.230 nan 0.000 0.434 262 D N -1.287 119.129 120.400 0.027 0.000 2.158 262 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 262 D C 2.016 178.328 176.300 0.019 0.000 0.995 262 D CA 2.139 56.145 54.000 0.009 0.000 0.846 262 D CB -0.822 39.975 40.800 -0.006 0.000 0.941 262 D HN 0.426 nan 8.370 nan 0.000 0.456 263 T N -0.118 114.457 114.554 0.035 0.000 2.732 263 T HA -0.011 4.339 4.350 -0.000 0.000 0.261 263 T C 2.127 176.879 174.700 0.086 0.000 1.040 263 T CA 0.792 62.917 62.100 0.042 0.000 1.145 263 T CB -0.112 68.771 68.868 0.024 0.000 0.866 263 T HN 0.350 nan 8.240 nan 0.000 0.427 264 I N 1.443 122.092 120.570 0.130 0.000 2.226 264 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 264 I C 2.302 178.480 176.117 0.103 0.000 1.100 264 I CA 1.527 62.925 61.300 0.163 0.000 1.374 264 I CB -0.771 37.351 38.000 0.204 0.000 1.057 264 I HN 0.305 nan 8.210 nan 0.000 0.413 265 K N 0.727 121.174 120.400 0.078 0.000 2.057 265 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 265 K C 2.103 178.703 176.600 0.000 0.000 1.049 265 K CA 1.785 58.099 56.287 0.045 0.000 0.931 265 K CB -0.590 31.926 32.500 0.027 0.000 0.714 265 K HN 0.525 nan 8.250 nan 0.000 0.440 266 N N 1.590 120.283 118.700 -0.011 0.000 2.120 266 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 266 N C 1.958 177.405 175.510 -0.105 0.000 1.024 266 N CA 1.345 54.364 53.050 -0.052 0.000 0.852 266 N CB -0.669 37.793 38.487 -0.042 0.000 1.003 266 N HN 0.049 nan 8.380 nan 0.000 0.424 267 L N 0.041 121.217 121.223 -0.079 0.000 2.072 267 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 267 L C 2.551 179.308 176.870 -0.187 0.000 1.079 267 L CA 0.725 55.458 54.840 -0.179 0.000 0.752 267 L CB -0.207 41.848 42.059 -0.006 0.000 0.906 267 L HN 0.274 nan 8.230 nan 0.000 0.436 268 V N -0.026 119.864 119.914 -0.039 0.000 2.343 268 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 268 V C 2.484 178.551 176.094 -0.045 0.000 1.051 268 V CA 1.685 63.988 62.300 0.006 0.000 1.036 268 V CB -0.537 31.316 31.823 0.051 0.000 0.654 268 V HN 0.405 nan 8.190 nan 0.000 0.451 269 K N 0.184 120.536 120.400 -0.079 0.000 2.032 269 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 269 K C 2.290 178.800 176.600 -0.150 0.000 1.048 269 K CA 1.945 58.170 56.287 -0.103 0.000 0.927 269 K CB -0.249 32.192 32.500 -0.098 0.000 0.712 269 K HN 0.386 nan 8.250 nan 0.000 0.441 270 K N 0.404 120.668 120.400 -0.227 0.000 2.026 270 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 270 K C 1.704 178.185 176.600 -0.199 0.000 1.048 270 K CA 1.513 57.623 56.287 -0.295 0.000 0.929 270 K CB -0.071 32.136 32.500 -0.488 0.000 0.713 270 K HN 0.248 nan 8.250 nan 0.000 0.439 271 Y N -0.019 120.244 120.300 -0.060 0.000 2.511 271 Y HA -0.001 4.549 4.550 -0.000 0.000 0.279 271 Y C 1.947 177.819 175.900 -0.046 0.000 1.157 271 Y CA 0.155 58.227 58.100 -0.047 0.000 1.300 271 Y CB 0.543 38.967 38.460 -0.060 0.000 1.052 271 Y HN 0.220 nan 8.280 nan 0.000 0.529 272 S N -1.015 114.718 115.700 0.055 0.000 2.557 272 S HA -0.030 4.440 4.470 -0.000 0.000 0.223 272 S C 1.461 176.019 174.600 -0.070 0.000 0.969 272 S CA -0.284 57.923 58.200 0.012 0.000 0.927 272 S CB 0.116 63.313 63.200 -0.005 0.000 0.806 272 S HN 0.455 nan 8.310 nan 0.000 0.489 273 Q N 0.810 120.507 119.800 -0.171 0.000 2.014 273 Q HA -0.101 4.239 4.340 -0.000 0.000 0.207 273 Q C 0.264 176.021 176.000 -0.406 0.000 0.993 273 Q CA 1.829 57.398 55.803 -0.389 0.000 0.850 273 Q CB -0.210 28.119 28.738 -0.681 0.000 0.916 273 Q HN 0.685 nan 8.270 nan 0.000 0.417 274 F N 0.457 120.411 119.950 0.006 0.000 2.663 274 F HA 0.252 4.779 4.527 -0.000 0.000 0.299 274 F C -0.068 175.725 175.800 -0.012 0.000 1.143 274 F CA -0.309 57.686 58.000 -0.007 0.000 1.387 274 F CB 0.312 39.312 39.000 0.001 0.000 1.019 274 F HN 0.000 nan 8.300 nan 0.000 0.523 275 I N 0.945 121.572 120.570 0.095 0.000 2.365 275 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 275 I C 0.815 176.923 176.117 -0.014 0.000 1.004 275 I CA -0.119 61.230 61.300 0.081 0.000 1.311 275 I CB 0.783 38.843 38.000 0.100 0.000 1.401 275 I HN 0.116 nan 8.210 nan 0.000 0.491 276 N N 5.338 123.957 118.700 -0.136 0.000 2.362 276 N HA 0.111 4.851 4.740 -0.000 0.000 0.204 276 N C -0.680 174.399 175.510 -0.718 0.000 1.166 276 N CA 0.373 53.172 53.050 -0.418 0.000 0.831 276 N CB 0.084 38.245 38.487 -0.542 0.000 1.008 276 N HN 0.347 nan 8.380 nan 0.000 0.472 277 F N 0.709 120.649 119.950 -0.017 0.000 2.576 277 F HA 0.423 4.950 4.527 -0.000 0.000 0.313 277 F C -2.030 173.739 175.800 -0.053 0.000 1.078 277 F CA -2.574 55.413 58.000 -0.023 0.000 0.921 277 F CB 1.766 40.756 39.000 -0.016 0.000 1.232 277 F HN -0.191 nan 8.300 nan 0.000 0.459 278 P HA 0.227 nan 4.420 nan 0.000 0.271 278 P C -0.734 176.478 177.300 -0.146 0.000 1.220 278 P CA 0.336 63.384 63.100 -0.087 0.000 0.768 278 P CB 1.052 32.735 31.700 -0.029 0.000 0.848 279 I N 4.451 124.845 120.570 -0.294 0.000 2.389 279 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 279 I C -0.166 175.767 176.117 -0.307 0.000 0.999 279 I CA -0.890 60.308 61.300 -0.170 0.000 1.129 279 I CB 1.079 39.051 38.000 -0.046 0.000 1.288 279 I HN 0.312 nan 8.210 nan 0.000 0.444 280 Y N 4.720 125.056 120.300 0.059 0.000 2.528 280 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 280 Y C -0.042 176.070 175.900 0.353 0.000 1.093 280 Y CA -0.992 57.221 58.100 0.189 0.000 1.134 280 Y CB 2.041 40.597 38.460 0.161 0.000 1.253 280 Y HN 0.132 nan 8.280 nan 0.000 0.478 281 V N 1.402 121.693 119.914 0.628 0.000 2.531 281 V HA 0.120 4.240 4.120 -0.000 0.000 0.301 281 V C -0.992 175.466 176.094 0.607 0.000 1.034 281 V CA -1.242 61.400 62.300 0.569 0.000 0.865 281 V CB 1.857 33.869 31.823 0.315 0.000 0.995 281 V HN 0.818 nan 8.190 nan 0.000 0.424 282 W N 5.847 127.343 121.300 0.327 0.000 2.446 282 W HA 0.456 5.116 4.660 -0.000 0.000 0.316 282 W C 0.113 176.752 176.519 0.201 0.000 1.376 282 W CA 0.309 57.621 57.345 -0.055 0.000 1.300 282 W CB 1.165 30.432 29.460 -0.322 0.000 1.351 282 W HN 0.773 nan 8.180 nan 0.000 0.530 283 S N 3.357 118.897 115.700 -0.266 0.000 2.697 283 S HA 0.794 5.264 4.470 -0.000 0.000 0.289 283 S C -0.439 173.591 174.600 -0.949 0.000 1.149 283 S CA -0.888 57.078 58.200 -0.390 0.000 0.850 283 S CB 1.347 64.414 63.200 -0.222 0.000 1.151 283 S HN 0.599 nan 8.310 nan 0.000 0.491 284 S N -0.452 114.487 115.700 -1.269 0.000 2.549 284 S HA 0.900 5.370 4.470 -0.000 0.000 0.297 284 S C -0.179 174.014 174.600 -0.677 0.000 1.115 284 S CA -0.513 56.860 58.200 -1.378 0.000 1.059 284 S CB 0.742 62.913 63.200 -1.715 0.000 1.046 284 S HN 1.364 nan 8.310 nan 0.000 0.506 285 K N 0.929 121.019 120.400 -0.516 0.000 2.477 285 K HA 0.897 5.217 4.320 -0.000 0.000 0.255 285 K C -0.274 176.189 176.600 -0.228 0.000 0.952 285 K CA -0.615 55.491 56.287 -0.303 0.000 0.826 285 K CB 1.021 33.380 32.500 -0.235 0.000 1.331 285 K HN 0.755 nan 8.250 nan 0.000 0.437 330 V N 2.810 122.649 119.914 -0.125 0.000 2.604 330 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 330 V C -0.844 175.104 176.094 -0.243 0.000 1.043 330 V CA -0.955 61.304 62.300 -0.070 0.000 0.888 330 V CB 1.857 33.642 31.823 -0.063 0.000 0.995 330 V HN 0.805 nan 8.190 nan 0.000 0.429 331 W N 2.268 123.390 121.300 -0.297 0.000 2.449 331 W HA 0.744 5.404 4.660 -0.000 0.000 0.331 331 W C 0.194 176.127 176.519 -0.975 0.000 1.119 331 W CA 0.040 56.987 57.345 -0.663 0.000 1.240 331 W CB 0.907 29.983 29.460 -0.640 0.000 1.251 331 W HN 0.615 nan 8.180 nan 0.000 0.576 332 D N 0.200 119.863 120.400 -1.227 0.000 2.798 332 D HA 0.022 4.662 4.640 -0.000 0.000 0.265 332 D C -1.713 174.163 176.300 -0.706 0.000 1.223 332 D CA -0.760 52.615 54.000 -1.042 0.000 0.743 332 D CB 0.559 41.152 40.800 -0.345 0.000 1.276 332 D HN 0.368 nan 8.370 nan 0.000 0.421 333 W N 1.780 123.065 121.300 -0.024 0.000 2.251 333 W HA 0.247 4.907 4.660 -0.000 0.000 0.327 333 W C 0.935 177.557 176.519 0.173 0.000 1.361 333 W CA -0.101 57.352 57.345 0.179 0.000 1.234 333 W CB 0.424 29.939 29.460 0.091 0.000 1.212 333 W HN 0.119 nan 8.180 nan 0.000 0.557 334 E N 3.528 124.018 120.200 0.484 0.000 2.176 334 E HA 0.239 4.589 4.350 -0.000 0.000 0.267 334 E C -1.284 175.506 176.600 0.317 0.000 0.893 334 E CA -1.219 55.361 56.400 0.300 0.000 0.761 334 E CB 1.262 31.030 29.700 0.113 0.000 1.133 334 E HN 0.356 nan 8.360 nan 0.000 0.409 335 L N 5.058 126.396 121.223 0.191 0.000 2.455 335 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 335 L C 0.528 177.345 176.870 -0.088 0.000 1.174 335 L CA 0.554 55.321 54.840 -0.122 0.000 0.869 335 L CB 0.634 42.622 42.059 -0.117 0.000 1.130 335 L HN 0.786 nan 8.230 nan 0.000 0.474 336 M N 3.262 122.778 119.600 -0.141 0.000 2.337 336 M HA 0.219 4.699 4.480 -0.000 0.000 0.256 336 M C -0.206 176.031 176.300 -0.105 0.000 1.075 336 M CA 0.146 55.397 55.300 -0.081 0.000 1.024 336 M CB -0.887 31.689 32.600 -0.040 0.000 1.429 336 M HN 0.799 nan 8.290 nan 0.000 0.497 337 N N 0.000 118.615 118.700 -0.142 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.975 53.050 -0.126 0.000 0.885 337 N CB 0.000 38.417 38.487 -0.117 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667