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 3knm_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 0.000 177.300 177.300 0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 0.001 0.000 0.726 3 R N 2.046 122.546 120.500 0.000 0.000 2.340 3 R HA 0.670 5.010 4.340 0.000 0.000 0.300 3 R C -0.425 175.875 176.300 0.000 0.000 1.069 3 R CA -0.140 55.960 56.100 0.000 0.000 0.984 3 R CB 0.755 31.055 30.300 -0.001 0.000 1.003 3 R HN 0.555 nan 8.270 nan 0.000 0.459 4 A N 6.356 129.177 122.820 0.001 0.000 2.644 4 A HA 0.222 4.542 4.320 0.000 0.000 0.343 4 A C -0.232 177.353 177.584 0.000 0.000 1.324 4 A CA -0.889 51.148 52.037 0.001 0.000 0.846 4 A CB 0.139 19.140 19.000 0.002 0.000 1.128 4 A HN 0.864 nan 8.150 nan 0.000 0.484 5 K N 0.314 120.714 120.400 -0.001 0.000 2.143 5 K HA 0.250 4.570 4.320 0.000 0.000 0.239 5 K C 0.508 177.106 176.600 -0.002 0.000 1.048 5 K CA 0.153 56.439 56.287 -0.002 0.000 0.867 5 K CB -0.017 32.480 32.500 -0.005 0.000 1.088 5 K HN 0.159 nan 8.250 nan 0.000 0.510 6 T N 0.003 114.554 114.554 -0.005 0.000 2.915 6 T HA -0.024 4.326 4.350 0.000 0.000 0.269 6 T C 1.294 175.990 174.700 -0.007 0.000 1.071 6 T CA 1.005 63.102 62.100 -0.005 0.000 1.132 6 T CB -0.722 68.140 68.868 -0.010 0.000 0.878 6 T HN 0.897 nan 8.240 nan 0.000 0.479 7 G N 0.925 109.719 108.800 -0.009 0.000 2.672 7 G HA2 -0.372 3.588 3.960 0.000 0.000 0.332 7 G HA3 -0.372 3.588 3.960 0.000 0.000 0.332 7 G C 0.979 175.871 174.900 -0.014 0.000 1.213 7 G CA 0.810 45.904 45.100 -0.010 0.000 0.980 7 G HN 0.386 nan 8.290 nan 0.000 0.548 8 V N 0.291 120.199 119.914 -0.010 0.000 2.804 8 V HA 0.184 4.304 4.120 0.000 0.000 0.218 8 V C 2.630 178.719 176.094 -0.008 0.000 1.159 8 V CA 2.061 64.354 62.300 -0.011 0.000 1.223 8 V CB -0.764 31.055 31.823 -0.006 0.000 0.917 8 V HN 1.434 nan 8.190 nan 0.000 0.510 9 V N 0.225 120.141 119.914 0.003 0.000 1.262 9 V HA -0.545 3.575 4.120 0.000 0.000 0.113 9 V C 2.247 178.359 176.094 0.029 0.000 1.035 9 V CA 3.199 65.508 62.300 0.015 0.000 2.772 9 V CB -1.670 30.163 31.823 0.017 0.000 0.671 9 V HN 0.608 nan 8.190 nan 0.000 0.365 10 R N -0.002 120.513 120.500 0.025 0.000 2.136 10 R HA -0.311 4.029 4.340 0.000 0.000 0.242 10 R C 2.545 178.869 176.300 0.040 0.000 1.131 10 R CA 2.823 58.953 56.100 0.050 0.000 0.937 10 R CB -0.441 29.843 30.300 -0.028 0.000 0.863 10 R HN 0.707 nan 8.270 nan 0.000 0.435 11 R N 0.418 120.880 120.500 -0.064 0.000 2.112 11 R HA -0.208 4.132 4.340 0.000 0.000 0.242 11 R C 2.316 178.638 176.300 0.037 0.000 1.137 11 R CA 2.186 58.246 56.100 -0.065 0.000 0.944 11 R CB -0.252 30.012 30.300 -0.061 0.000 0.857 11 R HN 0.280 nan 8.270 nan 0.000 0.435 12 R N 0.480 120.998 120.500 0.031 0.000 2.096 12 R HA -0.148 4.192 4.340 0.000 0.000 0.240 12 R C 2.474 178.809 176.300 0.059 0.000 1.139 12 R CA 2.075 58.196 56.100 0.036 0.000 0.952 12 R CB -0.337 29.976 30.300 0.022 0.000 0.854 12 R HN 0.329 nan 8.270 nan 0.000 0.436 13 K N -0.200 120.251 120.400 0.085 0.000 2.001 13 K HA -0.215 4.105 4.320 0.000 0.000 0.214 13 K C 2.083 178.727 176.600 0.073 0.000 1.050 13 K CA 1.895 58.228 56.287 0.077 0.000 0.934 13 K CB -0.422 32.139 32.500 0.102 0.000 0.718 13 K HN 0.292 nan 8.250 nan 0.000 0.443 14 H N 1.098 120.157 119.070 -0.019 0.000 2.265 14 H HA -0.151 4.405 4.556 0.000 0.000 0.293 14 H C 1.991 177.300 175.328 -0.032 0.000 1.089 14 H CA 2.276 58.308 56.048 -0.026 0.000 1.244 14 H CB -0.192 29.557 29.762 -0.022 0.000 1.355 14 H HN 0.278 nan 8.280 nan 0.000 0.485 15 K N 0.927 121.392 120.400 0.108 0.000 2.515 15 K HA -0.065 4.255 4.320 0.000 0.000 0.196 15 K C 1.631 178.231 176.600 -0.000 0.000 1.038 15 K CA 1.080 57.389 56.287 0.036 0.000 0.967 15 K CB 0.137 32.651 32.500 0.023 0.000 0.780 15 K HN 0.206 nan 8.250 nan 0.000 0.483 16 K N 0.807 121.207 120.400 -0.001 0.000 2.007 16 K HA -0.018 4.302 4.320 0.000 0.000 0.206 16 K C 2.034 178.607 176.600 -0.045 0.000 1.047 16 K CA 1.024 57.299 56.287 -0.020 0.000 0.937 16 K CB -0.045 32.447 32.500 -0.013 0.000 0.718 16 K HN 0.103 nan 8.250 nan 0.000 0.438 17 I N 1.690 122.222 120.570 -0.064 0.000 2.226 17 I HA -0.245 3.925 4.170 0.000 0.000 0.245 17 I C 2.307 178.367 176.117 -0.095 0.000 1.100 17 I CA 1.398 62.641 61.300 -0.096 0.000 1.374 17 I CB -1.110 36.803 38.000 -0.146 0.000 1.057 17 I HN 0.188 nan 8.210 nan 0.000 0.413 18 L N 0.506 121.685 121.223 -0.075 0.000 2.042 18 L HA -0.240 4.100 4.340 0.000 0.000 0.210 18 L C 2.614 179.421 176.870 -0.104 0.000 1.076 18 L CA 1.497 56.291 54.840 -0.077 0.000 0.749 18 L CB -0.608 41.428 42.059 -0.039 0.000 0.893 18 L HN 0.260 nan 8.230 nan 0.000 0.432 19 K N 0.512 120.863 120.400 -0.083 0.000 2.148 19 K HA -0.127 4.193 4.320 0.000 0.000 0.204 19 K C 1.981 178.506 176.600 -0.124 0.000 1.050 19 K CA 0.929 57.162 56.287 -0.090 0.000 0.942 19 K CB 0.055 32.520 32.500 -0.058 0.000 0.724 19 K HN 0.256 nan 8.250 nan 0.000 0.446 20 L N 0.098 121.249 121.223 -0.120 0.000 2.551 20 L HA -0.016 4.324 4.340 0.000 0.000 0.228 20 L C 1.958 178.672 176.870 -0.261 0.000 1.153 20 L CA 0.790 55.553 54.840 -0.128 0.000 0.851 20 L CB -0.222 41.794 42.059 -0.071 0.000 0.959 20 L HN 0.289 nan 8.230 nan 0.000 0.451 21 A N -1.583 121.021 122.820 -0.361 0.000 2.197 21 A HA 0.055 4.375 4.320 0.000 0.000 0.210 21 A C 0.884 177.936 177.584 -0.887 0.000 1.180 21 A CA -0.149 51.422 52.037 -0.777 0.000 0.846 21 A CB 0.206 19.005 19.000 -0.335 0.000 0.884 21 A HN -0.010 nan 8.150 nan 0.000 0.487 22 K N 0.957 121.098 120.400 -0.430 0.000 2.365 22 K HA 0.125 4.445 4.320 0.000 0.000 0.268 22 K C 0.955 177.402 176.600 -0.255 0.000 1.173 22 K CA 1.084 57.207 56.287 -0.274 0.000 1.204 22 K CB -0.521 31.883 32.500 -0.160 0.000 0.832 22 K HN 0.817 nan 8.250 nan 0.000 0.481 23 G N 2.846 111.553 108.800 -0.154 0.000 2.425 23 G HA2 -0.181 3.779 3.960 0.000 0.000 0.177 23 G HA3 -0.181 3.779 3.960 0.000 0.000 0.177 23 G C -0.082 174.943 174.900 0.209 0.000 0.999 23 G CA -0.615 44.487 45.100 0.003 0.000 0.723 23 G HN 0.532 nan 8.290 nan 0.000 0.491 24 Y N -0.213 120.112 120.300 0.042 0.000 2.300 24 Y HA 0.306 4.856 4.550 0.000 0.000 0.328 24 Y C 1.633 177.605 175.900 0.120 0.000 1.270 24 Y CA -1.015 57.136 58.100 0.085 0.000 1.352 24 Y CB 0.769 39.261 38.460 0.054 0.000 1.286 24 Y HN 0.227 nan 8.280 nan 0.000 0.536 25 W N 2.107 123.493 121.300 0.145 0.000 1.647 25 W HA -0.115 4.545 4.660 -0.000 0.000 0.280 25 W C 1.234 177.786 176.519 0.056 0.000 0.889 25 W CA 1.806 59.194 57.345 0.071 0.000 0.967 25 W CB -0.734 28.746 29.460 0.034 0.000 1.083 25 W HN 0.714 nan 8.180 nan 0.000 0.513 26 G N 0.674 109.725 108.800 0.419 0.000 2.326 26 G HA2 -0.143 3.817 3.960 0.000 0.000 0.232 26 G HA3 -0.143 3.817 3.960 0.000 0.000 0.232 26 G C 0.728 175.679 174.900 0.085 0.000 1.559 26 G CA 0.521 45.750 45.100 0.215 0.000 1.031 26 G HN 0.319 nan 8.290 nan 0.000 0.498 27 L N 0.653 121.930 121.223 0.089 0.000 2.622 27 L HA 0.088 4.428 4.340 0.000 0.000 0.233 27 L C 2.805 179.721 176.870 0.077 0.000 1.156 27 L CA 0.006 54.878 54.840 0.054 0.000 0.866 27 L CB -0.230 41.858 42.059 0.048 0.000 0.980 27 L HN 0.228 nan 8.230 nan 0.000 0.448 28 R N 0.430 121.007 120.500 0.128 0.000 2.226 28 R HA -0.146 4.194 4.340 0.000 0.000 0.246 28 R C 1.527 177.948 176.300 0.201 0.000 1.161 28 R CA 1.589 57.791 56.100 0.171 0.000 0.997 28 R CB -0.427 30.016 30.300 0.238 0.000 0.870 28 R HN 0.542 nan 8.270 nan 0.000 0.465 29 S N -1.489 114.283 115.700 0.120 0.000 2.977 29 S HA 0.318 4.788 4.470 0.000 0.000 0.250 29 S C 0.551 175.147 174.600 -0.006 0.000 1.005 29 S CA -0.734 57.490 58.200 0.039 0.000 1.081 29 S CB 0.695 63.903 63.200 0.013 0.000 1.018 29 S HN -0.046 nan 8.310 nan 0.000 0.539 30 K N 1.164 121.568 120.400 0.007 0.000 2.603 30 K HA 0.240 4.560 4.320 0.000 0.000 0.205 30 K C 0.371 176.976 176.600 0.009 0.000 1.500 30 K CA 0.598 56.883 56.287 -0.003 0.000 1.059 30 K CB 0.866 33.359 32.500 -0.010 0.000 1.416 30 K HN 0.488 nan 8.250 nan 0.000 0.562 31 S N -0.359 115.352 115.700 0.019 0.000 2.451 31 S HA 0.526 4.996 4.470 0.000 0.000 0.301 31 S C 1.616 176.226 174.600 0.017 0.000 1.116 31 S CA -0.386 57.830 58.200 0.027 0.000 1.093 31 S CB 0.312 63.529 63.200 0.028 0.000 1.017 31 S HN 0.162 nan 8.310 nan 0.000 0.482 32 F N 3.946 123.917 119.950 0.035 0.000 2.043 32 F HA -0.161 4.366 4.527 0.000 0.000 0.297 32 F C 2.638 178.388 175.800 -0.082 0.000 1.118 32 F CA 2.144 60.120 58.000 -0.039 0.000 1.202 32 F CB -1.582 37.388 39.000 -0.051 0.000 0.965 32 F HN 0.905 nan 8.300 nan 0.000 0.482 33 R N 0.165 120.643 120.500 -0.038 0.000 2.154 33 R HA -0.199 4.141 4.340 0.000 0.000 0.236 33 R C 1.919 178.192 176.300 -0.045 0.000 1.121 33 R CA 1.780 57.857 56.100 -0.038 0.000 0.915 33 R CB -1.062 29.242 30.300 0.007 0.000 0.856 33 R HN 0.430 nan 8.270 nan 0.000 0.431 34 K N 0.428 120.821 120.400 -0.011 0.000 2.280 34 K HA -0.021 4.299 4.320 0.000 0.000 0.202 34 K C 1.976 178.573 176.600 -0.006 0.000 1.047 34 K CA 1.165 57.453 56.287 0.001 0.000 0.942 34 K CB -0.341 32.179 32.500 0.032 0.000 0.739 34 K HN 0.282 nan 8.250 nan 0.000 0.457 35 A N 1.461 124.269 122.820 -0.019 0.000 1.826 35 A HA -0.156 4.164 4.320 0.000 0.000 0.214 35 A C 2.249 179.774 177.584 -0.098 0.000 1.212 35 A CA 1.462 53.500 52.037 0.001 0.000 0.605 35 A CB -0.653 18.332 19.000 -0.026 0.000 0.861 35 A HN 0.299 nan 8.150 nan 0.000 0.447 36 R N 0.281 120.649 120.500 -0.219 0.000 2.191 36 R HA -0.304 4.036 4.340 0.000 0.000 0.248 36 R C 1.944 177.848 176.300 -0.660 0.000 1.127 36 R CA 2.599 58.416 56.100 -0.471 0.000 0.943 36 R CB -0.698 29.302 30.300 -0.500 0.000 0.891 36 R HN 0.716 nan 8.270 nan 0.000 0.439 37 E N -0.593 119.368 120.200 -0.399 0.000 2.070 37 E HA -0.208 4.142 4.350 0.000 0.000 0.197 37 E C 2.080 178.621 176.600 -0.099 0.000 1.004 37 E CA 2.018 58.320 56.400 -0.164 0.000 0.805 37 E CB -0.316 29.378 29.700 -0.010 0.000 0.744 37 E HN 0.514 nan 8.360 nan 0.000 0.451 38 T N 2.210 116.702 114.554 -0.104 0.000 2.622 38 T HA -0.161 4.189 4.350 0.000 0.000 0.266 38 T C 2.023 176.653 174.700 -0.118 0.000 1.047 38 T CA 1.075 63.095 62.100 -0.133 0.000 1.159 38 T CB -0.393 68.403 68.868 -0.121 0.000 0.863 38 T HN 0.105 nan 8.240 nan 0.000 0.422 39 L N -0.273 120.921 121.223 -0.048 0.000 2.089 39 L HA -0.168 4.172 4.340 0.000 0.000 0.213 39 L C 2.330 179.208 176.870 0.015 0.000 1.079 39 L CA 1.597 56.431 54.840 -0.010 0.000 0.758 39 L CB -0.776 41.238 42.059 -0.075 0.000 0.891 39 L HN 0.308 nan 8.230 nan 0.000 0.433 40 F N -0.038 119.887 119.950 -0.043 0.000 2.014 40 F HA -0.241 4.286 4.527 0.000 0.000 0.295 40 F C 2.645 178.388 175.800 -0.094 0.000 1.145 40 F CA 0.702 58.670 58.000 -0.055 0.000 1.178 40 F CB -0.422 38.546 39.000 -0.052 0.000 0.972 40 F HN 0.019 nan 8.300 nan 0.000 0.476 41 A N -0.167 122.698 122.820 0.075 0.000 2.225 41 A HA -0.016 4.304 4.320 0.000 0.000 0.215 41 A C 1.993 179.314 177.584 -0.439 0.000 1.164 41 A CA 1.369 53.289 52.037 -0.195 0.000 0.710 41 A CB -0.971 17.839 19.000 -0.315 0.000 0.780 41 A HN 0.394 nan 8.150 nan 0.000 0.473 42 A N -1.052 121.636 122.820 -0.220 0.000 2.081 42 A HA 0.351 4.671 4.320 0.000 0.000 0.214 42 A C 2.158 179.763 177.584 0.035 0.000 1.158 42 A CA 1.243 53.188 52.037 -0.153 0.000 0.724 42 A CB -0.639 18.316 19.000 -0.075 0.000 0.826 42 A HN 0.585 nan 8.150 nan 0.000 0.463 43 G N -0.141 108.700 108.800 0.067 0.000 2.426 43 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 43 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 43 G C 1.327 176.309 174.900 0.137 0.000 1.156 43 G CA 0.757 45.923 45.100 0.110 0.000 0.802 43 G HN 0.632 nan 8.290 nan 0.000 0.534 44 N N -0.685 118.091 118.700 0.127 0.000 2.244 44 N HA -0.048 4.692 4.740 0.000 0.000 0.183 44 N C 1.784 177.448 175.510 0.256 0.000 1.016 44 N CA 0.540 53.690 53.050 0.166 0.000 0.866 44 N CB -0.154 38.417 38.487 0.141 0.000 0.980 44 N HN 0.445 nan 8.380 nan 0.000 0.430 45 Y N 0.834 121.120 120.300 -0.023 0.000 2.220 45 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 45 Y C 2.595 178.413 175.900 -0.136 0.000 1.129 45 Y CA 0.338 58.337 58.100 -0.168 0.000 1.161 45 Y CB 0.067 38.505 38.460 -0.037 0.000 0.997 45 Y HN 0.099 nan 8.280 nan 0.000 0.522 46 A N -0.810 122.155 122.820 0.241 0.000 2.066 46 A HA -0.212 4.108 4.320 0.000 0.000 0.218 46 A C 1.790 179.498 177.584 0.208 0.000 1.157 46 A CA 1.108 53.284 52.037 0.232 0.000 0.670 46 A CB -0.933 18.189 19.000 0.202 0.000 0.804 46 A HN 0.656 nan 8.150 nan 0.000 0.453 47 Y N 0.200 120.532 120.300 0.053 0.000 2.206 47 Y HA 0.145 4.695 4.550 0.000 0.000 0.292 47 Y C 2.488 178.393 175.900 0.009 0.000 1.123 47 Y CA 1.010 59.131 58.100 0.035 0.000 1.142 47 Y CB -0.448 38.028 38.460 0.026 0.000 1.006 47 Y HN 0.248 nan 8.280 nan 0.000 0.518 48 A N -0.577 122.259 122.820 0.026 0.000 2.015 48 A HA -0.152 4.168 4.320 0.000 0.000 0.219 48 A C 1.686 179.194 177.584 -0.127 0.000 1.163 48 A CA 1.676 53.624 52.037 -0.149 0.000 0.646 48 A CB -0.870 18.030 19.000 -0.167 0.000 0.806 48 A HN 0.635 nan 8.150 nan 0.000 0.448 49 H N -0.607 118.456 119.070 -0.013 0.000 2.512 49 H HA 0.113 4.669 4.556 0.000 0.000 0.279 49 H C 2.147 177.459 175.328 -0.025 0.000 0.999 49 H CA 0.882 56.921 56.048 -0.016 0.000 1.283 49 H CB -0.083 29.695 29.762 0.026 0.000 1.421 49 H HN 0.497 nan 8.280 nan 0.000 0.554 50 R N 0.648 121.186 120.500 0.063 0.000 2.075 50 R HA -0.071 4.269 4.340 0.000 0.000 0.232 50 R C 2.089 178.367 176.300 -0.036 0.000 1.126 50 R CA 0.853 56.961 56.100 0.014 0.000 0.963 50 R CB 0.235 30.526 30.300 -0.015 0.000 0.858 50 R HN 0.140 nan 8.270 nan 0.000 0.435 51 K N 0.520 120.847 120.400 -0.123 0.000 2.057 51 K HA -0.095 4.225 4.320 0.000 0.000 0.207 51 K C 1.986 178.565 176.600 -0.036 0.000 1.049 51 K CA 1.097 57.310 56.287 -0.124 0.000 0.931 51 K CB -0.229 32.134 32.500 -0.228 0.000 0.714 51 K HN 0.133 nan 8.250 nan 0.000 0.440 52 R N 1.026 121.529 120.500 0.005 0.000 2.081 52 R HA -0.089 4.251 4.340 0.000 0.000 0.235 52 R C 2.383 178.705 176.300 0.037 0.000 1.131 52 R CA 1.107 57.226 56.100 0.032 0.000 0.960 52 R CB -0.733 29.619 30.300 0.088 0.000 0.856 52 R HN 0.297 nan 8.270 nan 0.000 0.436 53 R N 1.384 121.921 120.500 0.063 0.000 2.134 53 R HA -0.205 4.135 4.340 0.000 0.000 0.248 53 R C 1.985 178.375 176.300 0.150 0.000 1.143 53 R CA 1.987 58.166 56.100 0.132 0.000 0.957 53 R CB -0.010 30.347 30.300 0.096 0.000 0.867 53 R HN 0.064 nan 8.270 nan 0.000 0.441 54 K N 0.708 121.144 120.400 0.061 0.000 1.988 54 K HA -0.228 4.093 4.320 0.000 0.000 0.221 54 K C 1.916 178.559 176.600 0.071 0.000 1.053 54 K CA 2.283 58.605 56.287 0.059 0.000 0.959 54 K CB -0.654 31.871 32.500 0.042 0.000 0.728 54 K HN 0.513 nan 8.250 nan 0.000 0.447 55 R N 0.918 121.444 120.500 0.044 0.000 2.323 55 R HA 0.029 4.369 4.340 0.000 0.000 0.198 55 R C 0.848 177.131 176.300 -0.028 0.000 0.988 55 R CA 0.817 56.932 56.100 0.026 0.000 1.041 55 R CB 0.044 30.355 30.300 0.018 0.000 0.926 55 R HN 0.118 nan 8.270 nan 0.000 0.476 56 D N 0.429 120.804 120.400 -0.042 0.000 2.262 56 D HA 0.023 4.663 4.640 0.000 0.000 0.212 56 D C 1.143 177.243 176.300 -0.333 0.000 0.964 56 D CA 0.755 54.663 54.000 -0.154 0.000 0.875 56 D CB 0.030 40.743 40.800 -0.145 0.000 0.996 56 D HN 0.171 nan 8.370 nan 0.000 0.497 57 F N 1.384 121.041 119.950 -0.488 0.000 2.367 57 F HA 0.115 4.642 4.527 0.000 0.000 0.298 57 F C 2.394 177.557 175.800 -1.062 0.000 1.094 57 F CA 0.397 57.800 58.000 -0.996 0.000 1.409 57 F CB -0.053 38.089 39.000 -1.431 0.000 1.064 57 F HN -0.207 nan 8.300 nan 0.000 0.528 58 R N 0.274 120.622 120.500 -0.253 0.000 2.112 58 R HA -0.209 4.131 4.340 0.000 0.000 0.242 58 R C 2.277 178.644 176.300 0.111 0.000 1.137 58 R CA 1.898 58.132 56.100 0.222 0.000 0.944 58 R CB -0.512 29.890 30.300 0.170 0.000 0.857 58 R HN 0.265 nan 8.270 nan 0.000 0.435 59 R N 0.447 120.906 120.500 -0.069 0.000 2.081 59 R HA -0.074 4.266 4.340 0.000 0.000 0.235 59 R C 2.425 178.649 176.300 -0.126 0.000 1.131 59 R CA 0.950 56.992 56.100 -0.097 0.000 0.960 59 R CB -0.477 29.745 30.300 -0.130 0.000 0.856 59 R HN 0.234 nan 8.270 nan 0.000 0.436 60 L N 0.344 121.408 121.223 -0.264 0.000 1.994 60 L HA -0.210 4.130 4.340 0.000 0.000 0.208 60 L C 1.880 178.733 176.870 -0.028 0.000 1.071 60 L CA 1.891 56.585 54.840 -0.244 0.000 0.745 60 L CB -0.724 41.059 42.059 -0.461 0.000 0.892 60 L HN 0.326 nan 8.230 nan 0.000 0.431 61 W N 0.535 121.843 121.300 0.013 0.000 2.292 61 W HA -0.298 4.362 4.660 0.000 0.000 0.330 61 W C 2.646 179.186 176.519 0.035 0.000 1.264 61 W CA 0.738 58.113 57.345 0.051 0.000 1.235 61 W CB -1.358 28.160 29.460 0.096 0.000 1.164 61 W HN 0.116 nan 8.180 nan 0.000 0.461 62 I N 0.405 121.140 120.570 0.275 0.000 2.148 62 I HA -0.375 3.795 4.170 0.000 0.000 0.229 62 I C 2.336 178.458 176.117 0.008 0.000 0.993 62 I CA 2.003 63.328 61.300 0.042 0.000 1.295 62 I CB -1.994 35.877 38.000 -0.214 0.000 1.004 62 I HN -0.127 nan 8.210 nan 0.000 0.386 63 V N 0.925 120.810 119.914 -0.047 0.000 2.311 63 V HA -0.354 3.766 4.120 0.000 0.000 0.259 63 V C 2.697 178.803 176.094 0.019 0.000 1.086 63 V CA 2.315 64.595 62.300 -0.033 0.000 1.078 63 V CB -0.976 30.816 31.823 -0.052 0.000 0.668 63 V HN 0.423 nan 8.190 nan 0.000 0.452 64 R N -0.682 119.845 120.500 0.045 0.000 2.075 64 R HA -0.023 4.317 4.340 0.000 0.000 0.232 64 R C 2.287 178.608 176.300 0.035 0.000 1.126 64 R CA 1.621 57.735 56.100 0.023 0.000 0.963 64 R CB -0.370 29.946 30.300 0.027 0.000 0.858 64 R HN 0.464 nan 8.270 nan 0.000 0.435 65 I N 1.212 121.869 120.570 0.145 0.000 2.099 65 I HA -0.330 3.840 4.170 0.000 0.000 0.239 65 I C 2.284 178.614 176.117 0.355 0.000 1.066 65 I CA 1.385 62.877 61.300 0.321 0.000 1.324 65 I CB -0.533 37.819 38.000 0.586 0.000 1.037 65 I HN 0.181 nan 8.210 nan 0.000 0.401 66 N N 1.420 120.327 118.700 0.346 0.000 2.021 66 N HA -0.228 4.512 4.740 0.000 0.000 0.198 66 N C 1.770 177.375 175.510 0.158 0.000 1.041 66 N CA 2.332 55.559 53.050 0.295 0.000 0.862 66 N CB -0.314 38.262 38.487 0.148 0.000 1.048 66 N HN 0.351 nan 8.380 nan 0.000 0.427 67 A N -0.588 122.282 122.820 0.083 0.000 2.076 67 A HA 0.080 4.400 4.320 0.000 0.000 0.220 67 A C 2.176 179.764 177.584 0.006 0.000 1.160 67 A CA 2.008 54.064 52.037 0.031 0.000 0.653 67 A CB -0.836 18.164 19.000 0.001 0.000 0.801 67 A HN 0.517 nan 8.150 nan 0.000 0.455 68 A N -0.615 122.212 122.820 0.011 0.000 1.881 68 A HA -0.023 4.297 4.320 0.000 0.000 0.210 68 A C 2.300 179.906 177.584 0.037 0.000 1.239 68 A CA 1.181 53.192 52.037 -0.043 0.000 0.629 68 A CB -1.314 17.551 19.000 -0.226 0.000 0.906 68 A HN 1.158 nan 8.150 nan 0.000 0.460 69 C N -0.711 118.704 119.300 0.192 0.000 2.449 69 C HA 0.176 4.637 4.460 0.000 0.000 0.283 69 C C 2.370 177.343 174.990 -0.029 0.000 1.453 69 C CA 0.772 59.776 59.018 -0.024 0.000 1.779 69 C CB -1.666 25.760 27.740 -0.523 0.000 1.779 69 C HN 0.556 nan 8.230 nan 0.000 0.546 70 R N 0.542 121.057 120.500 0.024 0.000 2.276 70 R HA 0.003 4.343 4.340 0.000 0.000 0.203 70 R C 2.284 178.587 176.300 0.005 0.000 1.017 70 R CA 0.726 56.847 56.100 0.035 0.000 1.010 70 R CB -0.210 30.123 30.300 0.055 0.000 0.900 70 R HN 0.686 nan 8.270 nan 0.000 0.469 71 Q N -1.278 118.487 119.800 -0.058 0.000 2.378 71 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 71 Q C 0.095 176.081 176.000 -0.023 0.000 0.954 71 Q CA 0.824 56.576 55.803 -0.084 0.000 0.901 71 Q CB 0.315 28.940 28.738 -0.189 0.000 0.981 71 Q HN 0.557 nan 8.270 nan 0.000 0.483 72 H N -0.765 118.298 119.070 -0.010 0.000 2.533 72 H HA 0.231 4.787 4.556 0.000 0.000 0.281 72 H C 0.841 176.149 175.328 -0.034 0.000 1.238 72 H CA -0.397 55.631 56.048 -0.034 0.000 1.024 72 H CB 0.354 30.069 29.762 -0.079 0.000 1.604 72 H HN 0.402 nan 8.280 nan 0.000 0.531 73 G N 1.181 110.040 108.800 0.099 0.000 4.766 73 G HA2 -0.380 3.580 3.960 0.000 0.000 0.314 73 G HA3 -0.380 3.580 3.960 0.000 0.000 0.314 73 G C 0.288 175.219 174.900 0.052 0.000 1.427 73 G CA 0.131 45.266 45.100 0.059 0.000 1.024 73 G HN 0.383 nan 8.290 nan 0.000 0.754 74 L N 2.269 123.521 121.223 0.049 0.000 2.503 74 L HA 0.573 4.913 4.340 0.000 0.000 0.287 74 L C 0.466 177.382 176.870 0.076 0.000 1.252 74 L CA -0.207 54.668 54.840 0.059 0.000 0.835 74 L CB -0.665 41.434 42.059 0.066 0.000 1.099 74 L HN 1.044 nan 8.230 nan 0.000 0.516 75 N N 0.041 118.803 118.700 0.103 0.000 2.538 75 N HA 0.175 4.915 4.740 0.000 0.000 0.292 75 N C 0.768 176.411 175.510 0.222 0.000 1.262 75 N CA -0.068 53.070 53.050 0.147 0.000 0.976 75 N CB -0.319 38.249 38.487 0.135 0.000 1.161 75 N HN 0.724 nan 8.380 nan 0.000 0.598 76 Y N 0.418 120.817 120.300 0.165 0.000 2.060 76 Y HA -0.224 4.326 4.550 0.000 0.000 0.276 76 Y C 2.483 178.502 175.900 0.198 0.000 1.127 76 Y CA 3.171 61.408 58.100 0.230 0.000 1.104 76 Y CB -0.941 37.625 38.460 0.176 0.000 0.983 76 Y HN 0.629 nan 8.280 nan 0.000 0.483 77 S N -0.718 115.098 115.700 0.193 0.000 2.413 77 S HA -0.320 4.150 4.470 0.000 0.000 0.237 77 S C 1.782 176.372 174.600 -0.016 0.000 1.044 77 S CA 2.153 60.388 58.200 0.058 0.000 1.024 77 S CB -1.710 61.576 63.200 0.144 0.000 0.829 77 S HN 0.727 nan 8.310 nan 0.000 0.475 78 T N 0.437 115.018 114.554 0.045 0.000 2.706 78 T HA 0.064 4.414 4.350 0.000 0.000 0.255 78 T C 1.419 176.165 174.700 0.078 0.000 1.048 78 T CA 0.794 62.935 62.100 0.069 0.000 1.153 78 T CB -1.184 67.737 68.868 0.089 0.000 0.865 78 T HN 0.389 nan 8.240 nan 0.000 0.414 79 F N 1.810 121.708 119.950 -0.086 0.000 2.106 79 F HA -0.265 4.262 4.527 0.000 0.000 0.299 79 F C 1.916 177.609 175.800 -0.177 0.000 1.082 79 F CA 1.149 59.074 58.000 -0.125 0.000 1.244 79 F CB -0.193 38.737 39.000 -0.117 0.000 0.997 79 F HN 0.033 nan 8.300 nan 0.000 0.486 80 I N -0.039 120.259 120.570 -0.453 0.000 2.162 80 I HA -0.269 3.901 4.170 0.000 0.000 0.238 80 I C 2.303 178.255 176.117 -0.274 0.000 1.076 80 I CA 1.852 62.838 61.300 -0.524 0.000 1.353 80 I CB -1.923 35.772 38.000 -0.508 0.000 1.063 80 I HN 0.245 nan 8.210 nan 0.000 0.408 81 H N 1.342 120.285 119.070 -0.211 0.000 2.297 81 H HA -0.223 4.333 4.556 0.000 0.000 0.289 81 H C 2.222 177.472 175.328 -0.130 0.000 1.105 81 H CA 2.352 58.323 56.048 -0.129 0.000 1.219 81 H CB -0.767 28.950 29.762 -0.076 0.000 1.351 81 H HN 0.317 nan 8.280 nan 0.000 0.481 82 G N 0.095 108.800 108.800 -0.159 0.000 2.491 82 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 82 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 82 G C 1.697 176.448 174.900 -0.249 0.000 1.180 82 G CA 1.089 46.069 45.100 -0.199 0.000 0.774 82 G HN 0.386 nan 8.290 nan 0.000 0.562 83 L N 0.116 121.150 121.223 -0.316 0.000 2.042 83 L HA 0.035 4.375 4.340 0.000 0.000 0.210 83 L C 2.580 179.307 176.870 -0.238 0.000 1.076 83 L CA 1.692 56.347 54.840 -0.308 0.000 0.749 83 L CB -0.373 41.411 42.059 -0.457 0.000 0.893 83 L HN 0.089 nan 8.230 nan 0.000 0.432 84 K N -1.186 119.067 120.400 -0.246 0.000 2.426 84 K HA -0.025 4.295 4.320 0.000 0.000 0.193 84 K C 1.937 178.405 176.600 -0.221 0.000 1.028 84 K CA 0.508 56.680 56.287 -0.191 0.000 1.047 84 K CB 0.124 32.539 32.500 -0.142 0.000 0.821 84 K HN 0.115 nan 8.250 nan 0.000 0.513 85 K N -0.872 119.331 120.400 -0.329 0.000 2.202 85 K HA 0.146 4.466 4.320 0.000 0.000 0.201 85 K C 1.294 177.770 176.600 -0.207 0.000 1.051 85 K CA 0.687 56.764 56.287 -0.350 0.000 0.977 85 K CB 0.214 32.343 32.500 -0.618 0.000 0.792 85 K HN 0.068 nan 8.250 nan 0.000 0.469 86 A N 0.581 123.290 122.820 -0.185 0.000 2.259 86 A HA 0.197 4.517 4.320 0.000 0.000 0.208 86 A C 1.082 178.601 177.584 -0.108 0.000 1.201 86 A CA 0.619 52.582 52.037 -0.123 0.000 0.824 86 A CB -0.561 18.374 19.000 -0.108 0.000 0.838 86 A HN 0.471 nan 8.150 nan 0.000 0.485 87 G N 0.770 109.496 108.800 -0.124 0.000 2.361 87 G HA2 -0.286 3.674 3.960 0.000 0.000 0.294 87 G HA3 -0.286 3.674 3.960 0.000 0.000 0.294 87 G C 0.442 175.289 174.900 -0.088 0.000 1.004 87 G CA 0.615 45.655 45.100 -0.100 0.000 0.870 87 G HN 1.469 nan 8.290 nan 0.000 0.510 88 I N -1.276 119.232 120.570 -0.102 0.000 2.320 88 I HA 0.395 4.565 4.170 0.000 0.000 0.283 88 I C 0.865 176.928 176.117 -0.090 0.000 1.086 88 I CA -0.604 60.645 61.300 -0.086 0.000 1.539 88 I CB -0.279 37.672 38.000 -0.081 0.000 1.504 88 I HN 0.374 nan 8.210 nan 0.000 0.661 89 E N 3.256 123.409 120.200 -0.079 0.000 2.311 89 E HA 0.201 4.551 4.350 0.000 0.000 0.247 89 E C -0.660 175.903 176.600 -0.062 0.000 1.215 89 E CA -0.206 56.151 56.400 -0.072 0.000 0.957 89 E CB 0.403 30.069 29.700 -0.057 0.000 1.020 89 E HN 0.514 nan 8.360 nan 0.000 0.461 90 V N 2.265 122.139 119.914 -0.068 0.000 5.798 90 V HA 0.039 4.159 4.120 0.000 0.000 0.309 90 V C 0.656 176.712 176.094 -0.063 0.000 1.652 90 V CA -0.035 62.232 62.300 -0.055 0.000 0.731 90 V CB 0.363 32.163 31.823 -0.037 0.000 1.366 90 V HN 0.781 nan 8.190 nan 0.000 0.422 91 D N -0.050 120.326 120.400 -0.039 0.000 4.505 91 D HA -0.320 4.320 4.640 0.000 0.000 0.264 91 D C 1.160 177.400 176.300 -0.100 0.000 0.938 91 D CA 2.725 56.712 54.000 -0.022 0.000 1.984 91 D CB -0.428 40.364 40.800 -0.012 0.000 1.129 91 D HN 0.708 nan 8.370 nan 0.000 0.446 92 R N -0.917 119.522 120.500 -0.103 0.000 3.989 92 R HA -0.302 4.038 4.340 0.000 0.000 0.335 92 R C 1.084 177.252 176.300 -0.220 0.000 1.223 92 R CA 1.778 57.788 56.100 -0.150 0.000 0.962 92 R CB -1.666 28.505 30.300 -0.216 0.000 1.393 92 R HN 0.611 nan 8.270 nan 0.000 0.554 93 K N -3.285 117.052 120.400 -0.105 0.000 3.518 93 K HA -0.364 3.956 4.320 0.000 0.000 0.287 93 K C 0.984 177.292 176.600 -0.488 0.000 0.935 93 K CA 1.946 58.211 56.287 -0.036 0.000 1.201 93 K CB -1.667 30.946 32.500 0.188 0.000 1.453 93 K HN 0.429 nan 8.250 nan 0.000 0.443 94 N N 0.452 118.534 118.700 -1.030 0.000 2.270 94 N HA -0.015 4.725 4.740 0.000 0.000 0.181 94 N C 1.171 176.282 175.510 -0.665 0.000 1.016 94 N CA 1.490 53.514 53.050 -1.709 0.000 0.870 94 N CB 0.101 37.657 38.487 -1.553 0.000 0.979 94 N HN 0.425 nan 8.380 nan 0.000 0.431 95 L N -0.535 120.468 121.223 -0.367 0.000 2.693 95 L HA 0.414 4.754 4.340 0.000 0.000 0.235 95 L C 1.575 178.420 176.870 -0.042 0.000 1.127 95 L CA 0.038 54.785 54.840 -0.155 0.000 0.914 95 L CB 0.061 42.055 42.059 -0.108 0.000 1.193 95 L HN 0.139 nan 8.230 nan 0.000 0.502 96 A N 0.045 122.851 122.820 -0.024 0.000 2.168 96 A HA -0.166 4.154 4.320 0.000 0.000 0.215 96 A C 1.829 179.445 177.584 0.055 0.000 1.152 96 A CA 1.148 53.282 52.037 0.163 0.000 0.716 96 A CB -0.353 18.808 19.000 0.268 0.000 0.794 96 A HN 0.591 nan 8.150 nan 0.000 0.465 97 D N 1.098 121.492 120.400 -0.011 0.000 2.315 97 D HA -0.233 4.407 4.640 0.000 0.000 0.211 97 D C 1.451 177.694 176.300 -0.095 0.000 0.977 97 D CA 1.032 55.014 54.000 -0.030 0.000 0.894 97 D CB -0.840 39.983 40.800 0.039 0.000 0.910 97 D HN 0.523 nan 8.370 nan 0.000 0.490 98 L N 0.207 121.406 121.223 -0.040 0.000 2.357 98 L HA -0.190 4.150 4.340 0.000 0.000 0.220 98 L C 2.684 179.469 176.870 -0.142 0.000 1.123 98 L CA 0.995 55.830 54.840 -0.009 0.000 0.782 98 L CB -0.731 41.407 42.059 0.131 0.000 0.910 98 L HN 0.078 nan 8.230 nan 0.000 0.442 99 A N -0.501 122.012 122.820 -0.512 0.000 2.186 99 A HA -0.064 4.256 4.320 0.000 0.000 0.219 99 A C 2.097 179.467 177.584 -0.357 0.000 1.159 99 A CA 1.677 53.175 52.037 -0.898 0.000 0.680 99 A CB -0.370 17.799 19.000 -1.384 0.000 0.787 99 A HN 0.269 nan 8.150 nan 0.000 0.467 100 V N -0.810 118.984 119.914 -0.201 0.000 2.785 100 V HA 0.078 4.198 4.120 0.000 0.000 0.226 100 V C 1.073 177.138 176.094 -0.049 0.000 1.127 100 V CA 0.192 62.431 62.300 -0.102 0.000 1.193 100 V CB -0.613 31.171 31.823 -0.066 0.000 0.926 100 V HN 0.387 nan 8.190 nan 0.000 0.507 101 R N 1.861 122.345 120.500 -0.026 0.000 2.543 101 R HA 0.157 4.497 4.340 0.000 0.000 0.277 101 R C -0.179 176.128 176.300 0.012 0.000 1.074 101 R CA 0.082 56.181 56.100 -0.002 0.000 1.076 101 R CB 0.053 30.357 30.300 0.007 0.000 0.993 101 R HN 0.610 nan 8.270 nan 0.000 0.459 102 E N 1.657 121.872 120.200 0.024 0.000 2.452 102 E HA -0.154 4.196 4.350 0.000 0.000 0.155 102 E C -1.974 174.670 176.600 0.073 0.000 1.746 102 E CA 0.185 56.613 56.400 0.045 0.000 0.636 102 E CB -0.861 28.869 29.700 0.050 0.000 1.069 102 E HN 0.567 nan 8.360 nan 0.000 0.335 103 P HA -0.132 nan 4.420 nan 0.000 0.242 103 P C 0.708 178.127 177.300 0.197 0.000 1.197 103 P CA 0.971 64.143 63.100 0.120 0.000 0.765 103 P CB 0.421 32.161 31.700 0.066 0.000 0.936 104 Q N -0.559 119.327 119.800 0.143 0.000 2.259 104 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 104 Q C 2.226 178.300 176.000 0.122 0.000 0.938 104 Q CA 0.708 56.586 55.803 0.125 0.000 0.872 104 Q CB -1.366 27.416 28.738 0.073 0.000 0.971 104 Q HN 0.005 nan 8.270 nan 0.000 0.494 105 V N 0.645 120.633 119.914 0.125 0.000 2.688 105 V HA -0.200 3.920 4.120 0.000 0.000 0.256 105 V C 1.463 177.658 176.094 0.168 0.000 1.084 105 V CA 1.490 63.860 62.300 0.116 0.000 1.103 105 V CB -0.475 31.413 31.823 0.108 0.000 0.688 105 V HN 0.321 nan 8.190 nan 0.000 0.480 106 F N 0.056 120.044 119.950 0.064 0.000 2.765 106 F HA 0.392 4.919 4.527 0.000 0.000 0.302 106 F C 1.855 177.701 175.800 0.077 0.000 1.111 106 F CA 0.527 58.572 58.000 0.076 0.000 1.359 106 F CB 0.014 39.042 39.000 0.048 0.000 1.097 106 F HN 0.061 nan 8.300 nan 0.000 0.577 107 A N -0.550 122.328 122.820 0.096 0.000 1.920 107 A HA 0.049 4.369 4.320 0.000 0.000 0.209 107 A C 2.136 179.671 177.584 -0.082 0.000 1.229 107 A CA 0.508 52.555 52.037 0.016 0.000 0.671 107 A CB -0.461 18.574 19.000 0.059 0.000 0.886 107 A HN 0.263 nan 8.150 nan 0.000 0.461 108 E N 0.148 120.331 120.200 -0.029 0.000 2.153 108 E HA -0.136 4.214 4.350 0.000 0.000 0.194 108 E C 1.887 178.466 176.600 -0.036 0.000 0.988 108 E CA 0.880 57.260 56.400 -0.032 0.000 0.811 108 E CB -0.192 29.505 29.700 -0.005 0.000 0.746 108 E HN 0.601 nan 8.360 nan 0.000 0.466 109 L N 0.193 121.392 121.223 -0.039 0.000 2.093 109 L HA -0.168 4.172 4.340 0.000 0.000 0.208 109 L C 2.462 179.363 176.870 0.052 0.000 1.085 109 L CA 0.568 55.407 54.840 -0.002 0.000 0.755 109 L CB -0.311 41.754 42.059 0.010 0.000 0.904 109 L HN 0.027 nan 8.230 nan 0.000 0.435 110 V N -0.416 119.418 119.914 -0.133 0.000 2.237 110 V HA -0.235 3.885 4.120 0.000 0.000 0.245 110 V C 2.525 178.602 176.094 -0.029 0.000 1.046 110 V CA 1.622 63.837 62.300 -0.142 0.000 1.007 110 V CB -0.466 31.181 31.823 -0.293 0.000 0.638 110 V HN 0.409 nan 8.190 nan 0.000 0.445 111 E N 0.155 120.308 120.200 -0.079 0.000 2.048 111 E HA -0.252 4.098 4.350 0.000 0.000 0.202 111 E C 2.343 178.928 176.600 -0.025 0.000 1.021 111 E CA 1.215 57.581 56.400 -0.057 0.000 0.825 111 E CB -0.580 29.078 29.700 -0.071 0.000 0.756 111 E HN 0.348 nan 8.360 nan 0.000 0.454 112 R N 0.247 120.736 120.500 -0.019 0.000 2.153 112 R HA -0.155 4.185 4.340 0.000 0.000 0.252 112 R C 2.104 178.394 176.300 -0.018 0.000 1.158 112 R CA 1.439 57.528 56.100 -0.019 0.000 0.975 112 R CB -0.668 29.621 30.300 -0.018 0.000 0.871 112 R HN 0.246 nan 8.270 nan 0.000 0.450 113 A N 1.665 124.494 122.820 0.015 0.000 1.878 113 A HA -0.105 4.215 4.320 0.000 0.000 0.213 113 A C 1.733 179.328 177.584 0.018 0.000 1.192 113 A CA 1.161 53.205 52.037 0.012 0.000 0.619 113 A CB -0.247 18.815 19.000 0.104 0.000 0.837 113 A HN 0.364 nan 8.150 nan 0.000 0.446 114 K N 0.181 120.603 120.400 0.036 0.000 2.611 114 K HA 0.291 4.611 4.320 0.000 0.000 0.193 114 K C 1.254 177.858 176.600 0.007 0.000 1.026 114 K CA 0.793 57.097 56.287 0.028 0.000 1.063 114 K CB -0.135 32.376 32.500 0.019 0.000 0.839 114 K HN 0.280 nan 8.250 nan 0.000 0.505 115 A N 1.356 124.173 122.820 -0.006 0.000 1.924 115 A HA 0.251 4.571 4.320 0.000 0.000 0.211 115 A C 2.314 179.888 177.584 -0.016 0.000 1.198 115 A CA 0.687 52.716 52.037 -0.014 0.000 0.657 115 A CB -0.271 18.715 19.000 -0.022 0.000 0.852 115 A HN 0.402 nan 8.150 nan 0.000 0.454 116 A N -0.669 122.134 122.820 -0.029 0.000 2.121 116 A HA -0.019 4.301 4.320 0.000 0.000 0.218 116 A C 1.161 178.746 177.584 0.001 0.000 1.154 116 A CA 0.646 52.656 52.037 -0.044 0.000 0.679 116 A CB -0.210 18.721 19.000 -0.115 0.000 0.795 116 A HN 0.415 nan 8.150 nan 0.000 0.458 117 Q N 1.022 120.839 119.800 0.028 0.000 3.170 117 Q HA 0.223 4.563 4.340 0.000 0.000 0.346 117 Q C 0.624 176.645 176.000 0.034 0.000 1.333 117 Q CA 0.236 56.076 55.803 0.062 0.000 0.958 117 Q CB -0.435 28.343 28.738 0.066 0.000 1.600 117 Q HN 0.495 nan 8.270 nan 0.000 0.482 118 G N 0.000 108.815 108.800 0.025 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 45.108 45.100 0.014 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925