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 3hux_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.001 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 R N 1.348 121.848 120.500 0.001 0.000 2.229 3 R HA 0.711 5.051 4.340 0.000 0.000 0.328 3 R C -0.664 175.637 176.300 0.001 0.000 1.009 3 R CA -0.296 55.805 56.100 0.001 0.000 0.864 3 R CB 0.966 31.267 30.300 0.001 0.000 1.085 3 R HN 0.605 nan 8.270 nan 0.000 0.453 4 A N 6.292 129.113 122.820 0.002 0.000 2.540 4 A HA 0.266 4.586 4.320 0.000 0.000 0.340 4 A C -0.396 177.189 177.584 0.003 0.000 1.424 4 A CA -0.849 51.189 52.037 0.002 0.000 0.940 4 A CB 0.190 19.192 19.000 0.003 0.000 1.149 4 A HN 0.808 nan 8.150 nan 0.000 0.505 5 K N 1.102 121.502 120.400 0.001 0.000 2.180 5 K HA 0.406 4.726 4.320 0.000 0.000 0.251 5 K C 0.727 177.328 176.600 0.002 0.000 1.014 5 K CA -0.309 55.979 56.287 0.001 0.000 0.913 5 K CB 0.169 32.668 32.500 -0.001 0.000 1.008 5 K HN 0.307 nan 8.250 nan 0.000 0.490 6 T N 0.226 114.782 114.554 0.002 0.000 2.545 6 T HA -0.096 4.254 4.350 0.000 0.000 0.261 6 T C 1.266 175.967 174.700 0.002 0.000 1.097 6 T CA 1.577 63.679 62.100 0.004 0.000 1.189 6 T CB -0.828 68.042 68.868 0.003 0.000 0.863 6 T HN 0.959 nan 8.240 nan 0.000 0.405 7 G N 0.461 109.259 108.800 -0.004 0.000 2.523 7 G HA2 -0.354 3.606 3.960 0.000 0.000 0.271 7 G HA3 -0.354 3.606 3.960 0.000 0.000 0.271 7 G C 1.118 176.014 174.900 -0.006 0.000 1.146 7 G CA 1.318 46.415 45.100 -0.005 0.000 0.961 7 G HN 1.075 nan 8.290 nan 0.000 0.549 8 V N -0.356 119.557 119.914 -0.002 0.000 2.515 8 V HA -0.027 4.093 4.120 0.000 0.000 0.250 8 V C 2.935 179.034 176.094 0.007 0.000 1.058 8 V CA 2.404 64.704 62.300 -0.000 0.000 1.064 8 V CB -1.373 30.451 31.823 0.001 0.000 0.675 8 V HN 1.155 nan 8.190 nan 0.000 0.461 9 V N 0.608 120.529 119.914 0.011 0.000 2.223 9 V HA -0.413 3.707 4.120 0.000 0.000 0.253 9 V C 2.788 178.905 176.094 0.038 0.000 1.061 9 V CA 3.148 65.461 62.300 0.021 0.000 1.035 9 V CB -1.004 30.831 31.823 0.021 0.000 0.653 9 V HN 0.529 nan 8.190 nan 0.000 0.454 10 R N -0.251 120.275 120.500 0.044 0.000 2.082 10 R HA -0.232 4.108 4.340 0.000 0.000 0.234 10 R C 2.606 178.964 176.300 0.098 0.000 1.136 10 R CA 2.219 58.373 56.100 0.091 0.000 0.935 10 R CB -0.430 29.898 30.300 0.046 0.000 0.842 10 R HN 0.581 nan 8.270 nan 0.000 0.430 11 R N 0.642 121.141 120.500 -0.003 0.000 2.159 11 R HA -0.266 4.074 4.340 0.000 0.000 0.249 11 R C 2.191 178.526 176.300 0.058 0.000 1.136 11 R CA 2.473 58.562 56.100 -0.020 0.000 0.951 11 R CB -0.376 29.907 30.300 -0.029 0.000 0.876 11 R HN 0.225 nan 8.270 nan 0.000 0.440 12 R N 0.410 120.938 120.500 0.047 0.000 2.097 12 R HA -0.138 4.202 4.340 0.000 0.000 0.236 12 R C 2.566 178.901 176.300 0.059 0.000 1.135 12 R CA 2.368 58.494 56.100 0.043 0.000 0.934 12 R CB -0.364 29.951 30.300 0.025 0.000 0.846 12 R HN 0.297 nan 8.270 nan 0.000 0.431 13 K N -0.544 119.898 120.400 0.070 0.000 2.127 13 K HA -0.211 4.109 4.320 0.000 0.000 0.208 13 K C 2.112 178.720 176.600 0.013 0.000 1.047 13 K CA 1.540 57.847 56.287 0.034 0.000 0.927 13 K CB -0.187 32.332 32.500 0.032 0.000 0.716 13 K HN 0.435 nan 8.250 nan 0.000 0.450 14 H N 0.276 119.333 119.070 -0.022 0.000 2.284 14 H HA -0.072 4.484 4.556 0.000 0.000 0.304 14 H C 2.102 177.413 175.328 -0.027 0.000 1.069 14 H CA 1.228 57.261 56.048 -0.025 0.000 1.327 14 H CB 0.074 29.825 29.762 -0.019 0.000 1.387 14 H HN 0.074 nan 8.280 nan 0.000 0.498 15 K N 2.552 123.024 120.400 0.120 0.000 2.585 15 K HA -0.123 4.197 4.320 0.000 0.000 0.194 15 K C 1.736 178.344 176.600 0.013 0.000 1.037 15 K CA 0.918 57.234 56.287 0.048 0.000 0.964 15 K CB 0.042 32.561 32.500 0.031 0.000 0.787 15 K HN 0.320 nan 8.250 nan 0.000 0.488 16 K N 0.487 120.891 120.400 0.007 0.000 2.029 16 K HA -0.014 4.306 4.320 0.000 0.000 0.205 16 K C 1.914 178.491 176.600 -0.038 0.000 1.042 16 K CA 0.393 56.670 56.287 -0.017 0.000 0.949 16 K CB -0.020 32.469 32.500 -0.019 0.000 0.740 16 K HN -0.028 nan 8.250 nan 0.000 0.442 17 I N 2.275 122.810 120.570 -0.058 0.000 2.530 17 I HA -0.216 3.954 4.170 0.000 0.000 0.257 17 I C 2.149 178.229 176.117 -0.062 0.000 1.179 17 I CA 1.125 62.376 61.300 -0.082 0.000 1.440 17 I CB -0.832 37.087 38.000 -0.135 0.000 1.087 17 I HN 0.296 nan 8.210 nan 0.000 0.440 18 L N -0.060 121.139 121.223 -0.040 0.000 2.068 18 L HA -0.134 4.206 4.340 0.000 0.000 0.204 18 L C 2.474 179.303 176.870 -0.067 0.000 1.076 18 L CA 0.930 55.748 54.840 -0.037 0.000 0.753 18 L CB -0.546 41.508 42.059 -0.008 0.000 0.910 18 L HN 0.088 nan 8.230 nan 0.000 0.439 19 K N 0.061 120.427 120.400 -0.057 0.000 2.173 19 K HA -0.203 4.117 4.320 0.000 0.000 0.207 19 K C 1.986 178.523 176.600 -0.106 0.000 1.046 19 K CA 1.129 57.375 56.287 -0.069 0.000 0.929 19 K CB -0.149 32.322 32.500 -0.049 0.000 0.720 19 K HN 0.237 nan 8.250 nan 0.000 0.453 20 L N -0.124 121.036 121.223 -0.105 0.000 2.217 20 L HA -0.079 4.261 4.340 0.000 0.000 0.211 20 L C 2.165 178.872 176.870 -0.272 0.000 1.107 20 L CA 1.204 55.965 54.840 -0.131 0.000 0.783 20 L CB -0.831 41.183 42.059 -0.075 0.000 0.919 20 L HN 0.109 nan 8.230 nan 0.000 0.442 21 A N -1.315 121.332 122.820 -0.287 0.000 2.178 21 A HA -0.012 4.308 4.320 0.000 0.000 0.211 21 A C 0.882 178.044 177.584 -0.704 0.000 1.157 21 A CA -0.103 51.588 52.037 -0.577 0.000 0.780 21 A CB -0.062 18.912 19.000 -0.042 0.000 0.828 21 A HN 0.077 nan 8.150 nan 0.000 0.476 22 K N 0.139 120.314 120.400 -0.375 0.000 2.513 22 K HA 0.087 4.407 4.320 0.000 0.000 0.275 22 K C 1.226 177.662 176.600 -0.273 0.000 1.025 22 K CA 1.135 57.276 56.287 -0.243 0.000 1.125 22 K CB -0.427 31.979 32.500 -0.157 0.000 0.843 22 K HN 0.910 nan 8.250 nan 0.000 0.486 23 G N 2.364 111.092 108.800 -0.120 0.000 2.213 23 G HA2 -0.282 3.679 3.960 0.000 0.000 0.236 23 G HA3 -0.282 3.679 3.960 0.000 0.000 0.236 23 G C 0.217 175.211 174.900 0.156 0.000 0.991 23 G CA -0.139 44.953 45.100 -0.015 0.000 0.629 23 G HN 0.589 nan 8.290 nan 0.000 0.517 24 Y N -0.567 119.765 120.300 0.053 0.000 2.385 24 Y HA 0.229 4.779 4.550 -0.000 0.000 0.346 24 Y C 1.737 177.714 175.900 0.128 0.000 1.270 24 Y CA -0.678 57.482 58.100 0.099 0.000 1.472 24 Y CB 0.469 38.977 38.460 0.080 0.000 1.354 24 Y HN 0.276 nan 8.280 nan 0.000 0.611 25 W N 1.665 123.061 121.300 0.161 0.000 2.161 25 W HA -0.077 4.583 4.660 -0.000 0.000 0.306 25 W C 1.131 177.690 176.519 0.067 0.000 1.069 25 W CA 1.751 59.146 57.345 0.083 0.000 1.145 25 W CB -0.782 28.703 29.460 0.041 0.000 1.197 25 W HN 0.670 nan 8.180 nan 0.000 0.463 26 G N 0.626 109.676 108.800 0.417 0.000 3.048 26 G HA2 -0.004 3.956 3.960 0.000 0.000 0.151 26 G HA3 -0.004 3.956 3.960 0.000 0.000 0.151 26 G C 0.930 175.889 174.900 0.097 0.000 1.803 26 G CA 0.179 45.391 45.100 0.185 0.000 1.047 26 G HN 0.211 nan 8.290 nan 0.000 0.513 27 L N 0.513 121.799 121.223 0.106 0.000 2.261 27 L HA -0.033 4.307 4.340 0.000 0.000 0.216 27 L C 2.893 179.822 176.870 0.098 0.000 1.114 27 L CA 0.912 55.797 54.840 0.075 0.000 0.777 27 L CB -0.858 41.242 42.059 0.068 0.000 0.910 27 L HN 0.433 nan 8.230 nan 0.000 0.440 28 R N 0.229 120.811 120.500 0.136 0.000 2.407 28 R HA -0.165 4.175 4.340 0.000 0.000 0.241 28 R C 1.521 177.961 176.300 0.232 0.000 1.180 28 R CA 1.470 57.664 56.100 0.156 0.000 1.048 28 R CB -0.170 30.220 30.300 0.149 0.000 0.847 28 R HN 0.521 nan 8.270 nan 0.000 0.488 29 S N -1.939 113.861 115.700 0.166 0.000 2.893 29 S HA 0.226 4.696 4.470 0.000 0.000 0.258 29 S C 0.767 175.398 174.600 0.053 0.000 1.034 29 S CA -0.726 57.549 58.200 0.126 0.000 1.167 29 S CB 0.656 63.922 63.200 0.109 0.000 1.137 29 S HN 0.010 nan 8.310 nan 0.000 0.650 30 K N 1.004 121.435 120.400 0.051 0.000 2.464 30 K HA 0.342 4.662 4.320 0.000 0.000 0.206 30 K C 0.108 176.733 176.600 0.041 0.000 1.186 30 K CA 0.082 56.387 56.287 0.030 0.000 0.990 30 K CB 0.875 33.385 32.500 0.016 0.000 1.003 30 K HN 0.271 nan 8.250 nan 0.000 0.562 31 S N 0.937 116.669 115.700 0.054 0.000 2.532 31 S HA 0.435 4.905 4.470 0.000 0.000 0.318 31 S C 0.179 174.814 174.600 0.059 0.000 1.083 31 S CA -0.579 57.656 58.200 0.058 0.000 1.131 31 S CB -0.670 62.562 63.200 0.053 0.000 0.973 31 S HN 0.247 nan 8.310 nan 0.000 0.468 32 F N 4.670 124.672 119.950 0.087 0.000 2.669 32 F HA 0.286 4.813 4.527 0.000 0.000 0.303 32 F C 1.429 177.214 175.800 -0.025 0.000 1.341 32 F CA 0.474 58.502 58.000 0.047 0.000 1.449 32 F CB -1.271 37.835 39.000 0.176 0.000 1.146 32 F HN 0.820 nan 8.300 nan 0.000 0.530 33 R N -1.082 119.421 120.500 0.005 0.000 3.718 33 R HA 0.091 4.431 4.340 0.000 0.000 0.136 33 R C 1.847 178.147 176.300 -0.000 0.000 0.698 33 R CA 0.023 56.123 56.100 -0.000 0.000 1.110 33 R CB -0.077 30.250 30.300 0.045 0.000 1.594 33 R HN 0.238 nan 8.270 nan 0.000 0.490 34 K N 0.836 121.251 120.400 0.024 0.000 2.296 34 K HA 0.133 4.453 4.320 0.000 0.000 0.200 34 K C 1.658 178.277 176.600 0.032 0.000 1.048 34 K CA 0.961 57.267 56.287 0.032 0.000 0.966 34 K CB 0.503 33.031 32.500 0.047 0.000 0.754 34 K HN 0.238 nan 8.250 nan 0.000 0.466 35 A N 1.597 124.440 122.820 0.037 0.000 1.898 35 A HA -0.143 4.177 4.320 0.000 0.000 0.214 35 A C 2.180 179.774 177.584 0.016 0.000 1.183 35 A CA 1.188 53.274 52.037 0.081 0.000 0.622 35 A CB -0.351 18.698 19.000 0.082 0.000 0.824 35 A HN 0.264 nan 8.150 nan 0.000 0.444 36 R N 0.339 120.784 120.500 -0.090 0.000 2.148 36 R HA -0.234 4.106 4.340 0.000 0.000 0.230 36 R C 1.873 178.008 176.300 -0.275 0.000 1.120 36 R CA 2.359 58.301 56.100 -0.265 0.000 0.902 36 R CB -0.809 29.276 30.300 -0.358 0.000 0.839 36 R HN 0.563 nan 8.270 nan 0.000 0.431 37 E N -0.530 119.588 120.200 -0.138 0.000 2.149 37 E HA -0.312 4.038 4.350 0.000 0.000 0.215 37 E C 2.004 178.616 176.600 0.020 0.000 1.055 37 E CA 2.511 58.944 56.400 0.055 0.000 0.870 37 E CB -0.393 29.347 29.700 0.068 0.000 0.764 37 E HN 0.561 nan 8.360 nan 0.000 0.463 38 T N 1.492 116.022 114.554 -0.040 0.000 2.597 38 T HA -0.220 4.130 4.350 0.000 0.000 0.267 38 T C 1.963 176.612 174.700 -0.086 0.000 1.053 38 T CA 1.622 63.646 62.100 -0.126 0.000 1.165 38 T CB -0.457 68.251 68.868 -0.266 0.000 0.863 38 T HN 0.106 nan 8.240 nan 0.000 0.427 39 L N -0.269 120.958 121.223 0.007 0.000 1.963 39 L HA -0.140 4.200 4.340 0.000 0.000 0.220 39 L C 2.319 179.221 176.870 0.053 0.000 1.076 39 L CA 1.818 56.693 54.840 0.057 0.000 0.772 39 L CB -0.995 41.073 42.059 0.015 0.000 0.892 39 L HN 0.256 nan 8.230 nan 0.000 0.435 40 F N 0.010 119.929 119.950 -0.052 0.000 2.060 40 F HA -0.456 4.071 4.527 -0.000 0.000 0.293 40 F C 2.633 178.332 175.800 -0.169 0.000 1.096 40 F CA 1.186 59.129 58.000 -0.095 0.000 1.241 40 F CB -0.411 38.532 39.000 -0.093 0.000 0.959 40 F HN 0.207 nan 8.300 nan 0.000 0.499 41 A N -0.490 122.325 122.820 -0.009 0.000 1.930 41 A HA -0.001 4.319 4.320 0.000 0.000 0.217 41 A C 2.136 179.440 177.584 -0.467 0.000 1.175 41 A CA 1.320 53.160 52.037 -0.328 0.000 0.627 41 A CB -1.096 17.692 19.000 -0.353 0.000 0.815 41 A HN 0.374 nan 8.150 nan 0.000 0.443 42 A N -0.640 122.076 122.820 -0.173 0.000 2.216 42 A HA 0.233 4.553 4.320 0.000 0.000 0.214 42 A C 2.044 179.654 177.584 0.043 0.000 1.160 42 A CA 1.589 53.631 52.037 0.008 0.000 0.725 42 A CB -0.843 18.218 19.000 0.101 0.000 0.784 42 A HN 0.608 nan 8.150 nan 0.000 0.472 43 G N -0.072 108.725 108.800 -0.005 0.000 2.508 43 G HA2 -0.150 3.810 3.960 0.000 0.000 0.212 43 G HA3 -0.150 3.810 3.960 0.000 0.000 0.212 43 G C 1.306 176.214 174.900 0.013 0.000 1.206 43 G CA 0.586 45.710 45.100 0.040 0.000 0.822 43 G HN 0.628 nan 8.290 nan 0.000 0.550 44 N N -0.406 118.240 118.700 -0.090 0.000 2.258 44 N HA -0.142 4.598 4.740 0.000 0.000 0.187 44 N C 1.864 177.360 175.510 -0.024 0.000 1.012 44 N CA 0.886 53.870 53.050 -0.110 0.000 0.870 44 N CB -0.202 38.158 38.487 -0.212 0.000 0.977 44 N HN 0.486 nan 8.380 nan 0.000 0.434 45 Y N 1.064 121.283 120.300 -0.134 0.000 2.153 45 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 45 Y C 2.776 178.459 175.900 -0.361 0.000 1.127 45 Y CA 0.440 58.312 58.100 -0.381 0.000 1.131 45 Y CB -0.127 38.151 38.460 -0.305 0.000 0.995 45 Y HN 0.073 nan 8.280 nan 0.000 0.505 46 A N -0.087 122.780 122.820 0.078 0.000 1.917 46 A HA -0.300 4.020 4.320 0.000 0.000 0.219 46 A C 1.946 179.601 177.584 0.119 0.000 1.182 46 A CA 1.908 54.006 52.037 0.102 0.000 0.633 46 A CB -1.451 17.617 19.000 0.113 0.000 0.819 46 A HN 0.665 nan 8.150 nan 0.000 0.448 47 Y N 0.314 120.617 120.300 0.006 0.000 2.060 47 Y HA -0.119 4.431 4.550 0.000 0.000 0.276 47 Y C 2.725 178.641 175.900 0.027 0.000 1.127 47 Y CA 1.973 60.081 58.100 0.014 0.000 1.104 47 Y CB -0.651 37.809 38.460 0.001 0.000 0.983 47 Y HN 0.308 nan 8.280 nan 0.000 0.483 48 A N -0.284 122.789 122.820 0.423 0.000 2.042 48 A HA -0.299 4.021 4.320 0.000 0.000 0.222 48 A C 1.705 179.449 177.584 0.267 0.000 1.167 48 A CA 2.345 54.566 52.037 0.307 0.000 0.649 48 A CB -1.053 18.074 19.000 0.212 0.000 0.809 48 A HN 0.759 nan 8.150 nan 0.000 0.457 49 H N -1.079 118.028 119.070 0.062 0.000 2.525 49 H HA 0.136 4.692 4.556 -0.000 0.000 0.275 49 H C 2.179 177.460 175.328 -0.079 0.000 0.984 49 H CA 0.864 56.899 56.048 -0.022 0.000 1.264 49 H CB -0.119 29.631 29.762 -0.019 0.000 1.432 49 H HN 0.541 nan 8.280 nan 0.000 0.549 50 R N 0.581 121.098 120.500 0.029 0.000 2.092 50 R HA -0.061 4.279 4.340 0.000 0.000 0.231 50 R C 1.893 178.137 176.300 -0.093 0.000 1.119 50 R CA 0.708 56.771 56.100 -0.062 0.000 0.970 50 R CB 0.193 30.427 30.300 -0.111 0.000 0.864 50 R HN 0.125 nan 8.270 nan 0.000 0.440 51 K N 0.846 121.182 120.400 -0.107 0.000 1.969 51 K HA -0.111 4.209 4.320 0.000 0.000 0.216 51 K C 1.966 178.531 176.600 -0.057 0.000 1.048 51 K CA 1.009 57.246 56.287 -0.084 0.000 0.948 51 K CB -0.513 31.956 32.500 -0.050 0.000 0.726 51 K HN 0.075 nan 8.250 nan 0.000 0.442 52 R N 0.901 121.386 120.500 -0.025 0.000 2.190 52 R HA -0.233 4.107 4.340 0.000 0.000 0.255 52 R C 2.372 178.578 176.300 -0.156 0.000 1.143 52 R CA 1.826 57.883 56.100 -0.071 0.000 0.965 52 R CB -0.579 29.679 30.300 -0.069 0.000 0.889 52 R HN 0.331 nan 8.270 nan 0.000 0.448 53 R N 0.783 121.170 120.500 -0.188 0.000 2.119 53 R HA -0.176 4.164 4.340 0.000 0.000 0.246 53 R C 2.016 178.132 176.300 -0.306 0.000 1.146 53 R CA 1.912 57.822 56.100 -0.317 0.000 0.962 53 R CB -0.000 30.125 30.300 -0.291 0.000 0.863 53 R HN 0.088 nan 8.270 nan 0.000 0.442 54 K N 0.864 121.173 120.400 -0.151 0.000 1.985 54 K HA -0.193 4.127 4.320 0.000 0.000 0.210 54 K C 2.121 178.668 176.600 -0.089 0.000 1.047 54 K CA 2.187 58.436 56.287 -0.064 0.000 0.932 54 K CB -0.506 31.993 32.500 -0.002 0.000 0.716 54 K HN 0.483 nan 8.250 nan 0.000 0.439 55 R N 1.055 121.504 120.500 -0.085 0.000 2.148 55 R HA -0.048 4.292 4.340 0.000 0.000 0.227 55 R C 1.640 177.857 176.300 -0.138 0.000 1.103 55 R CA 1.398 57.450 56.100 -0.081 0.000 0.983 55 R CB -0.380 29.888 30.300 -0.054 0.000 0.874 55 R HN 0.056 nan 8.270 nan 0.000 0.451 56 D N 0.389 120.673 120.400 -0.194 0.000 2.144 56 D HA -0.066 4.574 4.640 0.000 0.000 0.199 56 D C 1.356 177.535 176.300 -0.202 0.000 0.984 56 D CA 1.061 54.923 54.000 -0.230 0.000 0.834 56 D CB -0.035 40.565 40.800 -0.334 0.000 0.955 56 D HN 0.261 nan 8.370 nan 0.000 0.465 57 F N -0.346 119.329 119.950 -0.459 0.000 2.262 57 F HA 0.058 4.585 4.527 0.000 0.000 0.292 57 F C 2.542 177.610 175.800 -1.220 0.000 1.081 57 F CA -0.104 57.389 58.000 -0.845 0.000 1.355 57 F CB 0.127 38.553 39.000 -0.957 0.000 1.069 57 F HN -0.191 nan 8.300 nan 0.000 0.506 58 R N 0.954 121.066 120.500 -0.648 0.000 2.134 58 R HA -0.240 4.100 4.340 0.000 0.000 0.248 58 R C 2.256 178.459 176.300 -0.161 0.000 1.143 58 R CA 1.800 57.748 56.100 -0.253 0.000 0.957 58 R CB -0.239 30.072 30.300 0.017 0.000 0.867 58 R HN 0.180 nan 8.270 nan 0.000 0.441 59 R N 0.073 120.464 120.500 -0.181 0.000 2.083 59 R HA -0.154 4.186 4.340 0.000 0.000 0.237 59 R C 2.327 178.543 176.300 -0.140 0.000 1.137 59 R CA 1.453 57.474 56.100 -0.132 0.000 0.951 59 R CB -0.577 29.653 30.300 -0.117 0.000 0.851 59 R HN 0.308 nan 8.270 nan 0.000 0.434 60 L N 0.240 121.325 121.223 -0.230 0.000 2.081 60 L HA -0.230 4.110 4.340 0.000 0.000 0.212 60 L C 1.702 178.518 176.870 -0.089 0.000 1.080 60 L CA 1.833 56.551 54.840 -0.202 0.000 0.754 60 L CB -0.598 41.277 42.059 -0.307 0.000 0.893 60 L HN 0.366 nan 8.230 nan 0.000 0.433 61 W N 0.081 121.354 121.300 -0.045 0.000 2.452 61 W HA -0.114 4.546 4.660 0.000 0.000 0.313 61 W C 2.547 179.039 176.519 -0.045 0.000 1.176 61 W CA 0.068 57.387 57.345 -0.045 0.000 1.350 61 W CB -1.117 28.330 29.460 -0.021 0.000 1.148 61 W HN 0.026 nan 8.180 nan 0.000 0.498 62 I N 0.731 121.374 120.570 0.122 0.000 2.091 62 I HA -0.310 3.860 4.170 0.000 0.000 0.240 62 I C 2.199 178.249 176.117 -0.111 0.000 1.046 62 I CA 1.640 62.842 61.300 -0.164 0.000 1.306 62 I CB -1.984 35.783 38.000 -0.389 0.000 1.018 62 I HN -0.156 nan 8.210 nan 0.000 0.404 63 V N 0.758 120.626 119.914 -0.077 0.000 2.469 63 V HA -0.250 3.870 4.120 0.000 0.000 0.251 63 V C 2.675 178.775 176.094 0.010 0.000 1.064 63 V CA 1.739 64.016 62.300 -0.038 0.000 1.066 63 V CB -0.842 30.957 31.823 -0.041 0.000 0.667 63 V HN 0.387 nan 8.190 nan 0.000 0.461 64 R N -0.847 119.674 120.500 0.035 0.000 2.153 64 R HA 0.088 4.428 4.340 0.000 0.000 0.218 64 R C 2.213 178.530 176.300 0.029 0.000 1.072 64 R CA 0.959 57.075 56.100 0.027 0.000 0.990 64 R CB -0.161 30.163 30.300 0.040 0.000 0.889 64 R HN 0.455 nan 8.270 nan 0.000 0.452 65 I N 0.952 121.587 120.570 0.108 0.000 2.141 65 I HA -0.300 3.870 4.170 0.000 0.000 0.236 65 I C 2.374 178.649 176.117 0.263 0.000 1.071 65 I CA 1.060 62.491 61.300 0.218 0.000 1.345 65 I CB -0.383 37.873 38.000 0.427 0.000 1.066 65 I HN 0.174 nan 8.210 nan 0.000 0.406 66 N N 1.896 120.766 118.700 0.283 0.000 2.036 66 N HA -0.167 4.573 4.740 0.000 0.000 0.195 66 N C 1.316 176.914 175.510 0.146 0.000 1.037 66 N CA 1.871 55.081 53.050 0.268 0.000 0.855 66 N CB -0.216 38.394 38.487 0.205 0.000 1.033 66 N HN 0.301 nan 8.380 nan 0.000 0.423 67 A N -1.086 121.785 122.820 0.084 0.000 2.478 67 A HA 0.491 4.811 4.320 0.000 0.000 0.239 67 A C 1.036 178.638 177.584 0.031 0.000 1.480 67 A CA 0.868 52.935 52.037 0.050 0.000 1.308 67 A CB -0.814 18.201 19.000 0.025 0.000 0.899 67 A HN 0.553 nan 8.150 nan 0.000 0.600 68 A N -1.311 121.536 122.820 0.045 0.000 1.649 68 A HA 0.072 4.392 4.320 0.000 0.000 0.176 68 A C 1.880 179.494 177.584 0.049 0.000 1.524 68 A CA 0.706 52.739 52.037 -0.006 0.000 1.448 68 A CB -1.079 17.824 19.000 -0.161 0.000 1.334 68 A HN 1.274 nan 8.150 nan 0.000 0.693 69 C N 0.999 120.380 119.300 0.136 0.000 2.413 69 C HA 0.107 4.567 4.460 0.000 0.000 0.292 69 C C 2.135 177.118 174.990 -0.012 0.000 1.435 69 C CA 1.376 60.402 59.018 0.014 0.000 1.791 69 C CB -1.754 25.891 27.740 -0.158 0.000 1.784 69 C HN 0.531 nan 8.230 nan 0.000 0.548 70 R N 0.524 121.066 120.500 0.071 0.000 2.328 70 R HA 0.078 4.418 4.340 0.000 0.000 0.200 70 R C 2.066 178.424 176.300 0.097 0.000 0.983 70 R CA 0.414 56.561 56.100 0.079 0.000 1.062 70 R CB -0.223 30.128 30.300 0.086 0.000 0.956 70 R HN 0.731 nan 8.270 nan 0.000 0.479 71 Q N -1.663 118.228 119.800 0.151 0.000 2.396 71 Q HA 0.019 4.359 4.340 0.000 0.000 0.209 71 Q C 0.448 176.622 176.000 0.291 0.000 0.906 71 Q CA 0.506 56.438 55.803 0.215 0.000 0.927 71 Q CB 0.631 29.539 28.738 0.283 0.000 1.069 71 Q HN 0.637 nan 8.270 nan 0.000 0.523 72 H N -1.140 117.931 119.070 0.002 0.000 2.505 72 H HA 0.254 4.810 4.556 0.000 0.000 0.289 72 H C 0.895 176.200 175.328 -0.038 0.000 1.052 72 H CA 0.037 56.067 56.048 -0.029 0.000 1.156 72 H CB 1.033 30.753 29.762 -0.070 0.000 1.507 72 H HN 0.406 nan 8.280 nan 0.000 0.548 73 G N 1.385 110.244 108.800 0.097 0.000 3.642 73 G HA2 -0.274 3.686 3.960 0.000 0.000 0.205 73 G HA3 -0.274 3.686 3.960 0.000 0.000 0.205 73 G C 0.104 175.027 174.900 0.038 0.000 1.526 73 G CA -0.031 45.099 45.100 0.050 0.000 1.097 73 G HN 0.162 nan 8.290 nan 0.000 0.596 74 L N 2.136 123.370 121.223 0.019 0.000 2.475 74 L HA 0.785 5.125 4.340 0.000 0.000 0.253 74 L C 0.214 177.109 176.870 0.042 0.000 1.198 74 L CA -1.203 53.651 54.840 0.023 0.000 0.814 74 L CB -0.519 41.546 42.059 0.009 0.000 1.134 74 L HN 0.771 nan 8.230 nan 0.000 0.478 75 N N -0.895 117.853 118.700 0.080 0.000 2.518 75 N HA 0.159 4.899 4.740 0.000 0.000 0.284 75 N C 0.781 176.412 175.510 0.200 0.000 1.230 75 N CA -0.633 52.498 53.050 0.134 0.000 0.941 75 N CB 0.016 38.581 38.487 0.129 0.000 1.219 75 N HN 0.707 nan 8.380 nan 0.000 0.560 76 Y N 1.260 121.659 120.300 0.165 0.000 1.977 76 Y HA -0.360 4.190 4.550 0.000 0.000 0.264 76 Y C 2.591 178.604 175.900 0.189 0.000 1.167 76 Y CA 3.786 62.017 58.100 0.219 0.000 1.102 76 Y CB -0.994 37.563 38.460 0.161 0.000 0.948 76 Y HN 0.700 nan 8.280 nan 0.000 0.489 77 S N -1.522 114.263 115.700 0.141 0.000 2.400 77 S HA -0.309 4.161 4.470 0.000 0.000 0.234 77 S C 1.887 176.490 174.600 0.006 0.000 1.049 77 S CA 2.171 60.397 58.200 0.042 0.000 1.039 77 S CB -1.398 61.871 63.200 0.114 0.000 0.856 77 S HN 0.622 nan 8.310 nan 0.000 0.465 78 T N 1.296 115.887 114.554 0.063 0.000 2.809 78 T HA 0.122 4.472 4.350 0.000 0.000 0.260 78 T C 1.239 176.014 174.700 0.124 0.000 1.039 78 T CA 0.974 63.136 62.100 0.103 0.000 1.141 78 T CB -0.620 68.305 68.868 0.095 0.000 0.869 78 T HN 0.506 nan 8.240 nan 0.000 0.437 79 F N 1.909 121.794 119.950 -0.108 0.000 2.027 79 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 79 F C 2.067 177.745 175.800 -0.203 0.000 1.129 79 F CA 1.102 59.006 58.000 -0.160 0.000 1.195 79 F CB -0.122 38.776 39.000 -0.170 0.000 0.960 79 F HN -0.012 nan 8.300 nan 0.000 0.485 80 I N 0.760 121.069 120.570 -0.435 0.000 2.053 80 I HA -0.387 3.783 4.170 0.000 0.000 0.236 80 I C 2.382 178.353 176.117 -0.244 0.000 1.038 80 I CA 2.255 63.244 61.300 -0.519 0.000 1.304 80 I CB -2.020 35.647 38.000 -0.555 0.000 1.023 80 I HN 0.370 nan 8.210 nan 0.000 0.395 81 H N 0.823 119.776 119.070 -0.195 0.000 2.278 81 H HA -0.228 4.328 4.556 0.000 0.000 0.287 81 H C 2.163 177.438 175.328 -0.088 0.000 1.107 81 H CA 2.561 58.545 56.048 -0.107 0.000 1.192 81 H CB -0.931 28.793 29.762 -0.063 0.000 1.346 81 H HN 0.353 nan 8.280 nan 0.000 0.478 82 G N 0.198 108.838 108.800 -0.268 0.000 2.433 82 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 82 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 82 G C 1.771 176.542 174.900 -0.215 0.000 1.186 82 G CA 0.872 45.807 45.100 -0.274 0.000 0.779 82 G HN 0.456 nan 8.290 nan 0.000 0.543 83 L N 0.447 121.554 121.223 -0.194 0.000 2.129 83 L HA -0.034 4.306 4.340 0.000 0.000 0.212 83 L C 2.630 179.373 176.870 -0.213 0.000 1.087 83 L CA 2.050 56.749 54.840 -0.235 0.000 0.757 83 L CB -0.406 41.347 42.059 -0.509 0.000 0.896 83 L HN 0.156 nan 8.230 nan 0.000 0.434 84 K N -0.264 120.003 120.400 -0.221 0.000 2.031 84 K HA -0.150 4.170 4.320 0.000 0.000 0.205 84 K C 2.203 178.711 176.600 -0.153 0.000 1.049 84 K CA 1.462 57.651 56.287 -0.163 0.000 0.939 84 K CB -0.229 32.200 32.500 -0.120 0.000 0.717 84 K HN 0.156 nan 8.250 nan 0.000 0.438 85 K N -0.399 119.866 120.400 -0.226 0.000 2.209 85 K HA -0.042 4.278 4.320 0.000 0.000 0.204 85 K C 1.689 178.207 176.600 -0.137 0.000 1.048 85 K CA 1.062 57.231 56.287 -0.197 0.000 0.940 85 K CB -0.113 32.196 32.500 -0.320 0.000 0.729 85 K HN 0.211 nan 8.250 nan 0.000 0.451 86 A N -0.032 122.705 122.820 -0.139 0.000 2.067 86 A HA 0.017 4.337 4.320 0.000 0.000 0.219 86 A C 1.625 179.163 177.584 -0.077 0.000 1.158 86 A CA 1.574 53.553 52.037 -0.097 0.000 0.661 86 A CB -0.504 18.441 19.000 -0.091 0.000 0.801 86 A HN 0.545 nan 8.150 nan 0.000 0.452 87 G N -1.411 107.340 108.800 -0.082 0.000 2.234 87 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 87 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 87 G C 0.216 175.078 174.900 -0.062 0.000 0.997 87 G CA 0.056 45.118 45.100 -0.063 0.000 0.623 87 G HN 0.557 nan 8.290 nan 0.000 0.514 88 I N 2.178 122.703 120.570 -0.074 0.000 2.452 88 I HA 0.279 4.449 4.170 0.000 0.000 0.287 88 I C 1.284 177.350 176.117 -0.085 0.000 1.079 88 I CA 0.382 61.639 61.300 -0.072 0.000 1.387 88 I CB 0.803 38.757 38.000 -0.076 0.000 1.404 88 I HN 0.448 nan 8.210 nan 0.000 0.522 89 E N 5.050 125.210 120.200 -0.066 0.000 2.558 89 E HA 0.163 4.513 4.350 0.000 0.000 0.205 89 E C 0.494 177.056 176.600 -0.063 0.000 1.006 89 E CA -0.213 56.148 56.400 -0.065 0.000 0.961 89 E CB 0.332 30.004 29.700 -0.047 0.000 1.044 89 E HN 0.466 nan 8.360 nan 0.000 0.465 90 V N 1.368 121.243 119.914 -0.066 0.000 2.214 90 V HA -0.200 3.920 4.120 0.000 0.000 0.132 90 V C 1.362 177.410 176.094 -0.077 0.000 0.813 90 V CA 1.249 63.512 62.300 -0.061 0.000 1.369 90 V CB -0.393 31.402 31.823 -0.047 0.000 0.817 90 V HN 0.323 nan 8.190 nan 0.000 0.415 91 D N -0.614 119.744 120.400 -0.071 0.000 4.459 91 D HA -0.356 4.284 4.640 0.000 0.000 0.291 91 D C 1.195 177.427 176.300 -0.113 0.000 0.894 91 D CA 2.530 56.487 54.000 -0.072 0.000 1.847 91 D CB -0.537 40.199 40.800 -0.107 0.000 1.062 91 D HN 0.631 nan 8.370 nan 0.000 0.481 92 R N -0.337 120.107 120.500 -0.094 0.000 3.679 92 R HA -0.296 4.044 4.340 0.000 0.000 0.268 92 R C 1.158 177.376 176.300 -0.138 0.000 1.129 92 R CA 1.701 57.750 56.100 -0.086 0.000 0.747 92 R CB -1.802 28.430 30.300 -0.114 0.000 1.116 92 R HN 0.610 nan 8.270 nan 0.000 0.488 93 K N -3.114 117.235 120.400 -0.084 0.000 7.952 93 K HA -0.396 3.924 4.320 0.000 0.000 0.482 93 K C 1.184 177.465 176.600 -0.532 0.000 0.374 93 K CA 2.028 58.276 56.287 -0.064 0.000 1.938 93 K CB -1.875 30.765 32.500 0.233 0.000 0.742 93 K HN 0.355 nan 8.250 nan 0.000 0.896 94 N N 0.463 118.454 118.700 -1.182 0.000 2.091 94 N HA -0.117 4.623 4.740 0.000 0.000 0.193 94 N C 1.366 176.387 175.510 -0.816 0.000 1.021 94 N CA 2.196 54.127 53.050 -1.865 0.000 0.862 94 N CB -0.078 37.465 38.487 -1.575 0.000 1.018 94 N HN 0.447 nan 8.380 nan 0.000 0.429 95 L N -0.924 120.022 121.223 -0.462 0.000 2.477 95 L HA 0.284 4.624 4.340 0.000 0.000 0.220 95 L C 2.113 178.908 176.870 -0.125 0.000 1.106 95 L CA 0.400 55.098 54.840 -0.237 0.000 0.851 95 L CB -0.247 41.718 42.059 -0.158 0.000 0.994 95 L HN 0.135 nan 8.230 nan 0.000 0.462 96 A N 0.930 123.685 122.820 -0.108 0.000 2.076 96 A HA -0.260 4.060 4.320 0.000 0.000 0.220 96 A C 1.996 179.603 177.584 0.039 0.000 1.160 96 A CA 1.681 53.771 52.037 0.087 0.000 0.653 96 A CB -0.599 18.486 19.000 0.141 0.000 0.801 96 A HN 0.641 nan 8.150 nan 0.000 0.455 97 D N 0.691 121.030 120.400 -0.102 0.000 2.276 97 D HA -0.287 4.353 4.640 0.000 0.000 0.200 97 D C 1.644 177.857 176.300 -0.145 0.000 1.004 97 D CA 1.582 55.514 54.000 -0.113 0.000 0.898 97 D CB -0.800 39.916 40.800 -0.140 0.000 0.906 97 D HN 0.496 nan 8.370 nan 0.000 0.457 98 L N 0.572 121.741 121.223 -0.090 0.000 2.288 98 L HA -0.293 4.047 4.340 0.000 0.000 0.218 98 L C 2.614 179.373 176.870 -0.186 0.000 1.088 98 L CA 1.511 56.319 54.840 -0.053 0.000 0.786 98 L CB -0.508 41.621 42.059 0.118 0.000 0.889 98 L HN 0.186 nan 8.230 nan 0.000 0.441 99 A N -1.551 120.943 122.820 -0.543 0.000 2.248 99 A HA 0.028 4.348 4.320 0.000 0.000 0.210 99 A C 1.817 179.199 177.584 -0.336 0.000 1.174 99 A CA 1.235 52.792 52.037 -0.799 0.000 0.750 99 A CB -0.256 17.938 19.000 -1.343 0.000 0.780 99 A HN 0.287 nan 8.150 nan 0.000 0.478 100 V N -0.799 118.994 119.914 -0.202 0.000 3.149 100 V HA 0.097 4.217 4.120 0.000 0.000 0.217 100 V C 0.864 176.917 176.094 -0.069 0.000 1.152 100 V CA 0.120 62.353 62.300 -0.111 0.000 1.286 100 V CB -0.466 31.307 31.823 -0.083 0.000 1.179 100 V HN 0.392 nan 8.190 nan 0.000 0.509 101 R N 1.528 121.995 120.500 -0.055 0.000 2.316 101 R HA 0.291 4.631 4.340 0.000 0.000 0.314 101 R C -0.514 175.776 176.300 -0.018 0.000 1.069 101 R CA 0.189 56.271 56.100 -0.030 0.000 0.959 101 R CB -0.095 30.189 30.300 -0.025 0.000 0.987 101 R HN 0.492 nan 8.270 nan 0.000 0.446 102 E N 1.543 121.742 120.200 -0.001 0.000 2.689 102 E HA -0.142 4.208 4.350 0.000 0.000 0.165 102 E C -2.216 174.413 176.600 0.049 0.000 1.609 102 E CA -0.306 56.107 56.400 0.022 0.000 0.674 102 E CB -0.591 29.122 29.700 0.023 0.000 1.103 102 E HN 0.511 nan 8.360 nan 0.000 0.373 103 P HA -0.170 nan 4.420 nan 0.000 0.220 103 P C 1.102 178.512 177.300 0.184 0.000 1.152 103 P CA 1.025 64.198 63.100 0.121 0.000 0.812 103 P CB 0.243 32.002 31.700 0.097 0.000 0.792 104 Q N -0.490 119.381 119.800 0.117 0.000 2.197 104 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 104 Q C 1.847 177.911 176.000 0.105 0.000 0.984 104 Q CA 1.373 57.236 55.803 0.100 0.000 0.869 104 Q CB -1.650 27.123 28.738 0.058 0.000 0.906 104 Q HN 0.144 nan 8.270 nan 0.000 0.426 105 V N -0.332 119.651 119.914 0.114 0.000 2.951 105 V HA -0.089 4.031 4.120 0.000 0.000 0.255 105 V C 1.497 177.680 176.094 0.149 0.000 1.088 105 V CA 0.902 63.264 62.300 0.103 0.000 1.109 105 V CB -0.427 31.448 31.823 0.087 0.000 0.724 105 V HN 0.280 nan 8.190 nan 0.000 0.471 106 F N 1.673 121.637 119.950 0.023 0.000 2.149 106 F HA 0.073 4.600 4.527 0.000 0.000 0.294 106 F C 2.345 178.136 175.800 -0.014 0.000 1.095 106 F CA 0.962 58.961 58.000 -0.002 0.000 1.276 106 F CB -0.648 38.327 39.000 -0.042 0.000 1.023 106 F HN 0.082 nan 8.300 nan 0.000 0.480 107 A N 0.556 123.493 122.820 0.194 0.000 1.894 107 A HA -0.317 4.003 4.320 0.000 0.000 0.220 107 A C 2.192 179.779 177.584 0.004 0.000 1.237 107 A CA 2.402 54.551 52.037 0.187 0.000 0.660 107 A CB -1.220 17.895 19.000 0.191 0.000 0.835 107 A HN 0.542 nan 8.150 nan 0.000 0.461 108 E N -0.592 119.611 120.200 0.004 0.000 2.153 108 E HA -0.144 4.206 4.350 0.000 0.000 0.194 108 E C 2.006 178.568 176.600 -0.064 0.000 0.988 108 E CA 1.009 57.397 56.400 -0.021 0.000 0.811 108 E CB -0.280 29.421 29.700 0.001 0.000 0.746 108 E HN 0.681 nan 8.360 nan 0.000 0.466 109 L N 0.464 121.619 121.223 -0.114 0.000 2.201 109 L HA -0.143 4.197 4.340 0.000 0.000 0.212 109 L C 2.406 179.194 176.870 -0.136 0.000 1.105 109 L CA 0.462 55.241 54.840 -0.101 0.000 0.775 109 L CB -0.156 41.853 42.059 -0.084 0.000 0.913 109 L HN 0.018 nan 8.230 nan 0.000 0.440 110 V N -0.653 119.017 119.914 -0.407 0.000 2.307 110 V HA -0.199 3.921 4.120 0.000 0.000 0.245 110 V C 2.395 178.388 176.094 -0.168 0.000 1.045 110 V CA 1.365 63.375 62.300 -0.483 0.000 1.024 110 V CB -0.403 31.093 31.823 -0.545 0.000 0.651 110 V HN 0.390 nan 8.190 nan 0.000 0.449 111 E N 0.506 120.643 120.200 -0.105 0.000 2.028 111 E HA -0.261 4.089 4.350 0.000 0.000 0.217 111 E C 2.294 178.873 176.600 -0.035 0.000 1.039 111 E CA 1.377 57.747 56.400 -0.050 0.000 0.882 111 E CB -0.653 29.027 29.700 -0.033 0.000 0.794 111 E HN 0.389 nan 8.360 nan 0.000 0.488 112 R N 0.293 120.776 120.500 -0.028 0.000 2.227 112 R HA -0.259 4.081 4.340 0.000 0.000 0.259 112 R C 2.243 178.534 176.300 -0.015 0.000 1.139 112 R CA 1.790 57.877 56.100 -0.020 0.000 0.969 112 R CB -1.149 29.141 30.300 -0.017 0.000 0.903 112 R HN 0.333 nan 8.270 nan 0.000 0.452 113 A N 2.038 124.868 122.820 0.017 0.000 1.845 113 A HA -0.204 4.116 4.320 0.000 0.000 0.215 113 A C 2.082 179.674 177.584 0.014 0.000 1.195 113 A CA 2.027 54.094 52.037 0.050 0.000 0.616 113 A CB -0.385 18.773 19.000 0.262 0.000 0.832 113 A HN 0.504 nan 8.150 nan 0.000 0.443 114 K N -0.442 119.960 120.400 0.003 0.000 2.366 114 K HA 0.276 4.596 4.320 0.000 0.000 0.198 114 K C 1.906 178.501 176.600 -0.009 0.000 1.044 114 K CA 0.950 57.236 56.287 -0.001 0.000 0.973 114 K CB -0.284 32.209 32.500 -0.011 0.000 0.767 114 K HN 0.285 nan 8.250 nan 0.000 0.475 115 A N 2.139 124.949 122.820 -0.016 0.000 1.930 115 A HA 0.074 4.394 4.320 0.000 0.000 0.217 115 A C 2.301 179.872 177.584 -0.022 0.000 1.175 115 A CA 1.313 53.340 52.037 -0.017 0.000 0.627 115 A CB -0.516 18.472 19.000 -0.019 0.000 0.815 115 A HN 0.408 nan 8.150 nan 0.000 0.443 116 A N -1.716 121.084 122.820 -0.034 0.000 2.261 116 A HA 0.186 4.506 4.320 0.000 0.000 0.208 116 A C 1.381 178.934 177.584 -0.053 0.000 1.223 116 A CA 0.583 52.590 52.037 -0.050 0.000 0.833 116 A CB -0.088 18.865 19.000 -0.077 0.000 0.830 116 A HN 0.352 nan 8.150 nan 0.000 0.483 117 Q N -0.782 119.003 119.800 -0.025 0.000 2.093 117 Q HA 0.164 4.504 4.340 0.000 0.000 0.217 117 Q C 0.931 176.938 176.000 0.011 0.000 0.785 117 Q CA 0.367 56.172 55.803 0.002 0.000 1.038 117 Q CB 0.412 29.163 28.738 0.023 0.000 1.190 117 Q HN 0.565 nan 8.270 nan 0.000 0.468 118 G N 0.000 108.801 108.800 0.001 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.101 45.100 0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925