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 3oi3_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 0.002 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 R N 0.622 121.124 120.500 0.002 0.000 2.439 3 R HA 0.805 5.145 4.340 -0.000 0.000 0.310 3 R C -1.091 175.211 176.300 0.003 0.000 0.955 3 R CA -0.529 55.573 56.100 0.003 0.000 0.853 3 R CB 1.356 31.658 30.300 0.003 0.000 1.171 3 R HN 0.585 nan 8.270 nan 0.000 0.449 4 A N 5.903 128.725 122.820 0.003 0.000 2.838 4 A HA 0.253 4.573 4.320 -0.000 0.000 0.337 4 A C -0.403 177.184 177.584 0.004 0.000 1.383 4 A CA -0.866 51.173 52.037 0.003 0.000 0.985 4 A CB -0.026 18.975 19.000 0.003 0.000 1.157 4 A HN 0.831 nan 8.150 nan 0.000 0.497 5 K N 1.028 121.431 120.400 0.005 0.000 2.414 5 K HA 0.254 4.574 4.320 -0.000 0.000 0.272 5 K C 0.904 177.509 176.600 0.008 0.000 0.993 5 K CA 0.064 56.355 56.287 0.007 0.000 0.964 5 K CB 0.064 32.568 32.500 0.007 0.000 0.925 5 K HN 0.303 nan 8.250 nan 0.000 0.487 6 T N 1.531 116.091 114.554 0.010 0.000 2.567 6 T HA -0.281 4.069 4.350 -0.000 0.000 0.261 6 T C 1.298 176.005 174.700 0.011 0.000 1.123 6 T CA 2.007 64.114 62.100 0.012 0.000 1.166 6 T CB -1.012 67.867 68.868 0.018 0.000 0.860 6 T HN 1.025 nan 8.240 nan 0.000 0.436 7 G N 0.062 108.870 108.800 0.012 0.000 2.547 7 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.271 7 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.271 7 G C 0.927 175.835 174.900 0.014 0.000 1.209 7 G CA 0.167 45.274 45.100 0.011 0.000 0.959 7 G HN 0.623 nan 8.290 nan 0.000 0.563 8 V N 0.491 120.411 119.914 0.011 0.000 2.546 8 V HA -0.185 3.935 4.120 -0.000 0.000 0.254 8 V C 3.090 179.192 176.094 0.013 0.000 1.076 8 V CA 2.799 65.106 62.300 0.012 0.000 1.087 8 V CB -0.432 31.396 31.823 0.008 0.000 0.674 8 V HN 0.724 nan 8.190 nan 0.000 0.470 9 V N -0.414 119.505 119.914 0.009 0.000 2.358 9 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 9 V C 2.496 178.587 176.094 -0.005 0.000 1.047 9 V CA 2.512 64.812 62.300 0.000 0.000 1.035 9 V CB -0.748 31.072 31.823 -0.004 0.000 0.658 9 V HN 0.519 nan 8.190 nan 0.000 0.452 10 R N 0.290 120.796 120.500 0.010 0.000 2.062 10 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 10 R C 2.573 178.916 176.300 0.072 0.000 1.136 10 R CA 1.901 58.009 56.100 0.014 0.000 0.948 10 R CB -0.366 29.974 30.300 0.067 0.000 0.845 10 R HN 0.510 nan 8.270 nan 0.000 0.430 11 R N 0.576 121.140 120.500 0.106 0.000 2.140 11 R HA -0.232 4.108 4.340 -0.000 0.000 0.250 11 R C 2.067 178.422 176.300 0.092 0.000 1.150 11 R CA 2.168 58.340 56.100 0.121 0.000 0.966 11 R CB -0.279 30.059 30.300 0.063 0.000 0.869 11 R HN 0.254 nan 8.270 nan 0.000 0.445 12 R N 0.353 120.874 120.500 0.036 0.000 2.056 12 R HA -0.018 4.322 4.340 -0.000 0.000 0.227 12 R C 2.415 178.709 176.300 -0.009 0.000 1.149 12 R CA 1.593 57.701 56.100 0.014 0.000 0.937 12 R CB -0.332 29.970 30.300 0.002 0.000 0.835 12 R HN 0.224 nan 8.270 nan 0.000 0.430 13 K N 0.231 120.594 120.400 -0.061 0.000 2.127 13 K HA -0.266 4.054 4.320 -0.000 0.000 0.212 13 K C 1.989 178.505 176.600 -0.141 0.000 1.050 13 K CA 1.988 58.198 56.287 -0.128 0.000 0.929 13 K CB -0.456 31.914 32.500 -0.215 0.000 0.715 13 K HN 0.476 nan 8.250 nan 0.000 0.457 14 H N 0.660 119.730 119.070 -0.000 0.000 2.299 14 H HA -0.097 4.459 4.556 -0.000 0.000 0.302 14 H C 2.329 177.652 175.328 -0.009 0.000 1.078 14 H CA 1.962 58.007 56.048 -0.005 0.000 1.323 14 H CB -0.003 29.756 29.762 -0.004 0.000 1.381 14 H HN 0.268 nan 8.280 nan 0.000 0.498 15 K N 1.326 121.799 120.400 0.121 0.000 2.173 15 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 15 K C 1.891 178.511 176.600 0.034 0.000 1.046 15 K CA 1.894 58.216 56.287 0.058 0.000 0.929 15 K CB -0.044 32.477 32.500 0.035 0.000 0.720 15 K HN 0.145 nan 8.250 nan 0.000 0.453 16 K N 0.201 120.616 120.400 0.024 0.000 2.002 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 16 K C 2.092 178.696 176.600 0.008 0.000 1.048 16 K CA 1.475 57.766 56.287 0.007 0.000 0.930 16 K CB -0.053 32.444 32.500 -0.006 0.000 0.714 16 K HN 0.110 nan 8.250 nan 0.000 0.438 17 I N 1.331 121.911 120.570 0.017 0.000 2.252 17 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 17 I C 2.182 178.309 176.117 0.017 0.000 1.102 17 I CA 1.337 62.648 61.300 0.017 0.000 1.385 17 I CB -0.885 37.131 38.000 0.027 0.000 1.064 17 I HN 0.199 nan 8.210 nan 0.000 0.414 18 L N 0.308 121.550 121.223 0.032 0.000 2.013 18 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 18 L C 2.567 179.417 176.870 -0.032 0.000 1.073 18 L CA 1.470 56.314 54.840 0.006 0.000 0.753 18 L CB -0.757 41.311 42.059 0.015 0.000 0.890 18 L HN 0.172 nan 8.230 nan 0.000 0.432 19 K N -0.085 120.301 120.400 -0.025 0.000 2.089 19 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 19 K C 1.953 178.508 176.600 -0.074 0.000 1.048 19 K CA 1.321 57.583 56.287 -0.042 0.000 0.926 19 K CB -0.274 32.212 32.500 -0.024 0.000 0.714 19 K HN 0.292 nan 8.250 nan 0.000 0.448 20 L N -0.347 120.840 121.223 -0.059 0.000 2.395 20 L HA -0.032 4.308 4.340 -0.000 0.000 0.218 20 L C 2.003 178.770 176.870 -0.173 0.000 1.130 20 L CA 0.746 55.544 54.840 -0.070 0.000 0.826 20 L CB -0.578 41.476 42.059 -0.009 0.000 0.941 20 L HN 0.097 nan 8.230 nan 0.000 0.451 21 A N -1.222 121.481 122.820 -0.194 0.000 2.275 21 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 21 A C 0.816 178.033 177.584 -0.613 0.000 1.201 21 A CA -0.095 51.715 52.037 -0.378 0.000 0.843 21 A CB -0.011 18.999 19.000 0.018 0.000 0.873 21 A HN -0.009 nan 8.150 nan 0.000 0.492 22 K N 0.381 120.550 120.400 -0.384 0.000 2.453 22 K HA 0.277 4.597 4.320 -0.000 0.000 0.280 22 K C 1.143 177.551 176.600 -0.320 0.000 1.045 22 K CA 0.912 57.043 56.287 -0.260 0.000 1.059 22 K CB 0.041 32.448 32.500 -0.154 0.000 0.901 22 K HN 0.780 nan 8.250 nan 0.000 0.475 23 G N 2.634 111.328 108.800 -0.178 0.000 2.201 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.212 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.212 23 G C 0.128 175.081 174.900 0.087 0.000 0.994 23 G CA -0.372 44.688 45.100 -0.067 0.000 0.644 23 G HN 0.560 nan 8.290 nan 0.000 0.508 24 Y N -0.529 119.802 120.300 0.052 0.000 2.330 24 Y HA 0.357 4.907 4.550 -0.000 0.000 0.341 24 Y C 1.050 177.031 175.900 0.134 0.000 1.278 24 Y CA -0.887 57.273 58.100 0.099 0.000 1.453 24 Y CB 0.525 39.033 38.460 0.079 0.000 1.342 24 Y HN 0.241 nan 8.280 nan 0.000 0.590 25 W N 2.631 124.031 121.300 0.166 0.000 2.304 25 W HA 0.286 4.946 4.660 -0.000 0.000 0.313 25 W C 0.562 177.116 176.519 0.059 0.000 1.323 25 W CA 0.366 57.759 57.345 0.080 0.000 1.223 25 W CB 0.138 29.625 29.460 0.044 0.000 1.237 25 W HN 0.890 nan 8.180 nan 0.000 0.535 26 G N 5.060 113.656 108.800 -0.340 0.000 2.702 26 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.342 26 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.342 26 G C 0.892 175.801 174.900 0.016 0.000 1.258 26 G CA 1.033 46.027 45.100 -0.177 0.000 0.990 26 G HN 0.572 nan 8.290 nan 0.000 0.548 27 L N 1.242 122.514 121.223 0.081 0.000 2.187 27 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 27 L C 3.020 179.944 176.870 0.089 0.000 1.100 27 L CA 2.188 57.068 54.840 0.067 0.000 0.765 27 L CB -1.047 41.055 42.059 0.070 0.000 0.904 27 L HN 0.516 nan 8.230 nan 0.000 0.437 28 R N -0.427 120.160 120.500 0.146 0.000 2.285 28 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 28 R C 1.623 178.065 176.300 0.238 0.000 1.068 28 R CA 1.219 57.419 56.100 0.167 0.000 1.004 28 R CB 0.050 30.449 30.300 0.164 0.000 0.873 28 R HN 0.455 nan 8.270 nan 0.000 0.467 29 S N -1.473 114.324 115.700 0.160 0.000 2.780 29 S HA 0.254 4.724 4.470 -0.000 0.000 0.248 29 S C 0.901 175.516 174.600 0.024 0.000 1.036 29 S CA -0.601 57.657 58.200 0.097 0.000 1.061 29 S CB 0.641 63.880 63.200 0.065 0.000 1.037 29 S HN -0.024 nan 8.310 nan 0.000 0.584 30 K N 1.392 121.806 120.400 0.023 0.000 2.464 30 K HA 0.323 4.643 4.320 -0.000 0.000 0.206 30 K C 0.258 176.849 176.600 -0.014 0.000 1.186 30 K CA 0.190 56.473 56.287 -0.007 0.000 0.990 30 K CB 0.930 33.419 32.500 -0.018 0.000 1.003 30 K HN 0.328 nan 8.250 nan 0.000 0.562 31 S N 0.469 116.169 115.700 -0.000 0.000 2.520 31 S HA 0.419 4.889 4.470 -0.000 0.000 0.324 31 S C 1.367 175.949 174.600 -0.031 0.000 1.069 31 S CA -0.300 57.887 58.200 -0.022 0.000 1.121 31 S CB -0.757 62.439 63.200 -0.008 0.000 0.971 31 S HN 0.243 nan 8.310 nan 0.000 0.463 32 F N 4.878 124.773 119.950 -0.092 0.000 2.204 32 F HA -0.264 4.263 4.527 -0.000 0.000 0.294 32 F C 2.056 177.878 175.800 0.038 0.000 1.012 32 F CA 2.401 60.322 58.000 -0.132 0.000 1.359 32 F CB -1.334 37.300 39.000 -0.611 0.000 1.113 32 F HN 0.960 nan 8.300 nan 0.000 0.530 33 R N -2.796 117.704 120.500 -0.001 0.000 2.725 33 R HA 0.128 4.468 4.340 -0.000 0.000 0.207 33 R C 1.751 178.041 176.300 -0.018 0.000 0.924 33 R CA 0.222 56.329 56.100 0.011 0.000 1.098 33 R CB -0.445 29.874 30.300 0.032 0.000 1.602 33 R HN 0.255 nan 8.270 nan 0.000 0.615 34 K N 1.859 122.255 120.400 -0.007 0.000 2.063 34 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 34 K C 2.142 178.734 176.600 -0.014 0.000 1.048 34 K CA 1.777 58.062 56.287 -0.004 0.000 0.928 34 K CB -0.362 32.150 32.500 0.021 0.000 0.713 34 K HN 0.286 nan 8.250 nan 0.000 0.442 35 A N 1.893 124.724 122.820 0.019 0.000 1.870 35 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 35 A C 2.287 179.834 177.584 -0.061 0.000 1.224 35 A CA 2.136 54.206 52.037 0.055 0.000 0.650 35 A CB -0.752 18.286 19.000 0.063 0.000 0.836 35 A HN 0.302 nan 8.150 nan 0.000 0.454 36 R N -0.108 120.308 120.500 -0.139 0.000 2.134 36 R HA -0.243 4.097 4.340 -0.000 0.000 0.248 36 R C 2.166 178.012 176.300 -0.757 0.000 1.143 36 R CA 2.269 58.132 56.100 -0.394 0.000 0.957 36 R CB -0.421 29.704 30.300 -0.292 0.000 0.867 36 R HN 0.815 nan 8.270 nan 0.000 0.441 37 E N -0.982 118.963 120.200 -0.426 0.000 2.031 37 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 37 E C 1.985 178.444 176.600 -0.234 0.000 0.994 37 E CA 1.743 57.962 56.400 -0.302 0.000 0.800 37 E CB -0.333 29.325 29.700 -0.071 0.000 0.752 37 E HN 0.346 nan 8.360 nan 0.000 0.447 38 T N 2.165 116.610 114.554 -0.181 0.000 2.685 38 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 38 T C 1.925 176.512 174.700 -0.189 0.000 1.034 38 T CA 1.036 63.004 62.100 -0.220 0.000 1.149 38 T CB -0.243 68.428 68.868 -0.328 0.000 0.860 38 T HN 0.101 nan 8.240 nan 0.000 0.449 39 L N -0.625 120.500 121.223 -0.163 0.000 2.141 39 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 39 L C 2.212 179.072 176.870 -0.017 0.000 1.094 39 L CA 1.176 55.984 54.840 -0.053 0.000 0.763 39 L CB -0.456 41.556 42.059 -0.079 0.000 0.908 39 L HN 0.336 nan 8.230 nan 0.000 0.437 40 F N -0.322 119.609 119.950 -0.032 0.000 2.060 40 F HA -0.218 4.309 4.527 -0.000 0.000 0.295 40 F C 2.736 178.444 175.800 -0.154 0.000 1.120 40 F CA 0.517 58.472 58.000 -0.076 0.000 1.205 40 F CB -0.542 38.410 39.000 -0.080 0.000 0.986 40 F HN 0.047 nan 8.300 nan 0.000 0.470 41 A N 0.712 123.531 122.820 -0.002 0.000 1.896 41 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 41 A C 2.335 179.716 177.584 -0.339 0.000 1.206 41 A CA 2.526 54.380 52.037 -0.305 0.000 0.647 41 A CB -1.473 17.401 19.000 -0.210 0.000 0.828 41 A HN 0.407 nan 8.150 nan 0.000 0.455 42 A N -0.883 121.901 122.820 -0.061 0.000 1.851 42 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 42 A C 2.624 180.239 177.584 0.052 0.000 1.195 42 A CA 2.395 54.480 52.037 0.078 0.000 0.622 42 A CB -1.729 17.361 19.000 0.149 0.000 0.831 42 A HN 1.108 nan 8.150 nan 0.000 0.444 43 G N -0.147 108.688 108.800 0.058 0.000 2.556 43 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.220 43 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.220 43 G C 1.460 176.380 174.900 0.033 0.000 1.156 43 G CA 1.360 46.501 45.100 0.069 0.000 0.766 43 G HN 0.710 nan 8.290 nan 0.000 0.583 44 N N -0.554 118.102 118.700 -0.074 0.000 2.173 44 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 44 N C 2.091 177.551 175.510 -0.084 0.000 1.025 44 N CA 0.974 53.959 53.050 -0.107 0.000 0.852 44 N CB -0.292 38.068 38.487 -0.212 0.000 0.998 44 N HN 0.491 nan 8.380 nan 0.000 0.427 45 Y N 1.986 122.191 120.300 -0.158 0.000 2.139 45 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 45 Y C 2.795 178.400 175.900 -0.491 0.000 1.179 45 Y CA 0.778 58.573 58.100 -0.509 0.000 1.161 45 Y CB -0.267 37.937 38.460 -0.427 0.000 0.970 45 Y HN 0.122 nan 8.280 nan 0.000 0.511 46 A N 0.038 122.865 122.820 0.013 0.000 1.841 46 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 46 A C 1.961 179.598 177.584 0.090 0.000 1.199 46 A CA 1.907 53.986 52.037 0.070 0.000 0.621 46 A CB -1.572 17.491 19.000 0.105 0.000 0.835 46 A HN 0.589 nan 8.150 nan 0.000 0.445 47 Y N 0.437 120.739 120.300 0.003 0.000 2.014 47 Y HA -0.260 4.290 4.550 -0.000 0.000 0.272 47 Y C 2.791 178.715 175.900 0.040 0.000 1.164 47 Y CA 2.335 60.447 58.100 0.019 0.000 1.114 47 Y CB -0.710 37.751 38.460 0.001 0.000 0.961 47 Y HN 0.352 nan 8.280 nan 0.000 0.489 48 A N -0.390 122.607 122.820 0.296 0.000 1.940 48 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 48 A C 1.838 179.588 177.584 0.276 0.000 1.190 48 A CA 2.481 54.673 52.037 0.257 0.000 0.647 48 A CB -1.094 18.035 19.000 0.214 0.000 0.821 48 A HN 0.748 nan 8.150 nan 0.000 0.457 49 H N -1.651 117.467 119.070 0.080 0.000 2.465 49 H HA 0.147 4.703 4.556 -0.000 0.000 0.289 49 H C 2.063 177.383 175.328 -0.012 0.000 1.022 49 H CA 0.890 56.955 56.048 0.028 0.000 1.340 49 H CB -0.270 29.516 29.762 0.040 0.000 1.437 49 H HN 0.482 nan 8.280 nan 0.000 0.539 50 R N 0.751 121.304 120.500 0.087 0.000 2.200 50 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 50 R C 1.628 177.901 176.300 -0.044 0.000 1.127 50 R CA 0.918 57.017 56.100 -0.002 0.000 0.989 50 R CB 0.274 30.531 30.300 -0.072 0.000 0.869 50 R HN 0.192 nan 8.270 nan 0.000 0.459 51 K N -0.004 120.359 120.400 -0.061 0.000 2.020 51 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 51 K C 1.894 178.496 176.600 0.004 0.000 1.038 51 K CA 0.370 56.632 56.287 -0.041 0.000 0.947 51 K CB -0.335 32.145 32.500 -0.034 0.000 0.744 51 K HN 0.023 nan 8.250 nan 0.000 0.442 52 R N 1.214 121.732 120.500 0.030 0.000 2.190 52 R HA -0.233 4.107 4.340 -0.000 0.000 0.255 52 R C 2.308 178.569 176.300 -0.065 0.000 1.143 52 R CA 1.670 57.755 56.100 -0.026 0.000 0.965 52 R CB -0.633 29.626 30.300 -0.068 0.000 0.889 52 R HN 0.300 nan 8.270 nan 0.000 0.448 53 R N 0.936 121.418 120.500 -0.030 0.000 2.091 53 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 53 R C 2.077 178.383 176.300 0.010 0.000 1.136 53 R CA 2.057 58.139 56.100 -0.029 0.000 0.959 53 R CB -0.032 30.307 30.300 0.064 0.000 0.856 53 R HN 0.082 nan 8.270 nan 0.000 0.437 54 K N -0.000 120.421 120.400 0.035 0.000 2.057 54 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 54 K C 2.191 178.796 176.600 0.009 0.000 1.049 54 K CA 1.846 58.169 56.287 0.061 0.000 0.931 54 K CB -0.036 32.501 32.500 0.061 0.000 0.714 54 K HN 0.276 nan 8.250 nan 0.000 0.440 55 R N 0.450 120.932 120.500 -0.030 0.000 2.075 55 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 55 R C 1.702 177.912 176.300 -0.149 0.000 1.126 55 R CA 1.685 57.749 56.100 -0.060 0.000 0.963 55 R CB -0.649 29.621 30.300 -0.051 0.000 0.858 55 R HN 0.217 nan 8.270 nan 0.000 0.435 56 D N 0.486 120.753 120.400 -0.223 0.000 2.106 56 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 56 D C 1.674 177.668 176.300 -0.509 0.000 0.997 56 D CA 1.570 55.345 54.000 -0.375 0.000 0.834 56 D CB -0.136 40.370 40.800 -0.490 0.000 0.956 56 D HN 0.136 nan 8.370 nan 0.000 0.448 57 F N 0.346 119.999 119.950 -0.494 0.000 2.146 57 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 57 F C 2.518 177.581 175.800 -1.229 0.000 1.096 57 F CA 0.738 58.126 58.000 -1.021 0.000 1.275 57 F CB -0.116 38.153 39.000 -1.218 0.000 1.008 57 F HN -0.169 nan 8.300 nan 0.000 0.480 58 R N 0.405 120.665 120.500 -0.400 0.000 2.171 58 R HA -0.239 4.101 4.340 -0.000 0.000 0.232 58 R C 2.310 178.589 176.300 -0.035 0.000 1.116 58 R CA 2.179 58.295 56.100 0.027 0.000 0.901 58 R CB -0.574 29.771 30.300 0.075 0.000 0.850 58 R HN 0.216 nan 8.270 nan 0.000 0.431 59 R N 0.562 120.992 120.500 -0.116 0.000 2.112 59 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 59 R C 2.499 178.728 176.300 -0.117 0.000 1.137 59 R CA 1.771 57.803 56.100 -0.113 0.000 0.944 59 R CB -0.806 29.411 30.300 -0.139 0.000 0.857 59 R HN 0.274 nan 8.270 nan 0.000 0.435 60 L N -0.425 120.669 121.223 -0.215 0.000 1.963 60 L HA -0.286 4.054 4.340 -0.000 0.000 0.220 60 L C 2.534 179.419 176.870 0.025 0.000 1.076 60 L CA 1.558 56.302 54.840 -0.160 0.000 0.772 60 L CB -0.758 41.146 42.059 -0.259 0.000 0.892 60 L HN 0.297 nan 8.230 nan 0.000 0.435 61 W N 0.238 121.595 121.300 0.095 0.000 1.967 61 W HA -0.231 4.429 4.660 0.000 0.000 0.305 61 W C 2.404 178.964 176.519 0.068 0.000 1.093 61 W CA 0.608 58.013 57.345 0.099 0.000 1.030 61 W CB -1.511 28.028 29.460 0.131 0.000 1.123 61 W HN 0.073 nan 8.180 nan 0.000 0.491 62 I N 0.008 120.786 120.570 0.346 0.000 3.314 62 I HA -0.486 3.684 4.170 -0.000 0.000 0.192 62 I C 2.300 178.430 176.117 0.022 0.000 0.802 62 I CA 3.136 64.486 61.300 0.083 0.000 1.099 62 I CB -1.722 36.151 38.000 -0.212 0.000 0.859 62 I HN -0.142 nan 8.210 nan 0.000 0.328 63 V N 0.862 120.766 119.914 -0.018 0.000 2.278 63 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 63 V C 2.594 178.703 176.094 0.025 0.000 1.062 63 V CA 2.393 64.681 62.300 -0.020 0.000 1.038 63 V CB -0.915 30.887 31.823 -0.034 0.000 0.646 63 V HN 0.360 nan 8.190 nan 0.000 0.447 64 R N 0.196 120.738 120.500 0.071 0.000 2.132 64 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 64 R C 2.170 178.486 176.300 0.027 0.000 1.125 64 R CA 2.273 58.406 56.100 0.055 0.000 0.914 64 R CB -1.362 29.014 30.300 0.126 0.000 0.845 64 R HN 0.454 nan 8.270 nan 0.000 0.431 65 I N 1.677 122.323 120.570 0.126 0.000 2.091 65 I HA -0.379 3.791 4.170 -0.000 0.000 0.240 65 I C 2.542 178.736 176.117 0.129 0.000 1.046 65 I CA 1.780 63.183 61.300 0.171 0.000 1.306 65 I CB -0.640 37.604 38.000 0.407 0.000 1.018 65 I HN 0.239 nan 8.210 nan 0.000 0.404 66 N N 1.243 120.067 118.700 0.207 0.000 1.997 66 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 66 N C 1.912 177.444 175.510 0.036 0.000 1.063 66 N CA 2.346 55.501 53.050 0.175 0.000 0.860 66 N CB -0.574 37.978 38.487 0.109 0.000 1.063 66 N HN 0.359 nan 8.380 nan 0.000 0.424 67 A N 0.523 123.338 122.820 -0.007 0.000 1.929 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 67 A C 2.419 179.928 177.584 -0.124 0.000 1.211 67 A CA 3.165 55.169 52.037 -0.055 0.000 0.657 67 A CB -1.405 17.560 19.000 -0.058 0.000 0.827 67 A HN 0.592 nan 8.150 nan 0.000 0.462 68 A N -0.524 122.176 122.820 -0.199 0.000 1.832 68 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 68 A C 2.545 179.917 177.584 -0.354 0.000 1.200 68 A CA 2.090 53.890 52.037 -0.394 0.000 0.610 68 A CB -1.627 16.940 19.000 -0.722 0.000 0.842 68 A HN 1.425 nan 8.150 nan 0.000 0.444 69 C N -0.576 118.633 119.300 -0.152 0.000 2.410 69 C HA 0.003 4.463 4.460 -0.000 0.000 0.281 69 C C 2.461 177.405 174.990 -0.077 0.000 1.318 69 C CA 1.199 60.203 59.018 -0.023 0.000 1.776 69 C CB -1.577 25.919 27.740 -0.407 0.000 1.942 69 C HN 0.577 nan 8.230 nan 0.000 0.508 70 R N 0.786 121.248 120.500 -0.064 0.000 2.346 70 R HA 0.007 4.347 4.340 -0.000 0.000 0.199 70 R C 2.215 178.479 176.300 -0.060 0.000 1.015 70 R CA 0.412 56.502 56.100 -0.016 0.000 1.058 70 R CB -0.416 29.889 30.300 0.010 0.000 0.921 70 R HN 0.766 nan 8.270 nan 0.000 0.475 71 Q N -0.991 118.700 119.800 -0.181 0.000 2.402 71 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 71 Q C 0.032 175.969 176.000 -0.104 0.000 0.919 71 Q CA 0.629 56.311 55.803 -0.202 0.000 0.923 71 Q CB 0.466 28.991 28.738 -0.355 0.000 1.048 71 Q HN 0.597 nan 8.270 nan 0.000 0.515 72 H N -1.141 117.958 119.070 0.048 0.000 2.503 72 H HA 0.292 4.848 4.556 -0.000 0.000 0.296 72 H C -0.004 175.357 175.328 0.055 0.000 1.097 72 H CA -0.222 55.861 56.048 0.057 0.000 1.055 72 H CB 0.551 30.361 29.762 0.081 0.000 1.580 72 H HN 0.299 nan 8.280 nan 0.000 0.546 73 G N 1.994 110.866 108.800 0.121 0.000 2.220 73 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 73 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 73 G C -0.718 174.246 174.900 0.108 0.000 0.791 73 G CA 0.270 45.425 45.100 0.092 0.000 1.197 73 G HN 0.338 nan 8.290 nan 0.000 0.336 74 L N 1.735 123.020 121.223 0.104 0.000 2.751 74 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 74 L C -0.298 176.654 176.870 0.137 0.000 0.927 74 L CA -1.097 53.821 54.840 0.131 0.000 0.968 74 L CB 1.096 43.260 42.059 0.175 0.000 1.432 74 L HN 0.411 nan 8.230 nan 0.000 0.439 75 N N 3.507 122.293 118.700 0.143 0.000 2.357 75 N HA -0.089 4.651 4.740 -0.000 0.000 0.257 75 N C 0.752 176.413 175.510 0.253 0.000 1.250 75 N CA 0.598 53.754 53.050 0.176 0.000 0.862 75 N CB 0.665 39.246 38.487 0.157 0.000 1.066 75 N HN 0.819 nan 8.380 nan 0.000 0.468 76 Y N 3.613 124.002 120.300 0.148 0.000 2.102 76 Y HA -0.377 4.173 4.550 0.000 0.000 0.280 76 Y C 2.424 178.474 175.900 0.250 0.000 1.178 76 Y CA 2.478 60.710 58.100 0.220 0.000 1.146 76 Y CB -0.263 38.291 38.460 0.157 0.000 0.968 76 Y HN 0.696 nan 8.280 nan 0.000 0.504 77 S N -0.360 115.597 115.700 0.429 0.000 2.377 77 S HA -0.328 4.142 4.470 -0.000 0.000 0.224 77 S C 1.908 176.576 174.600 0.114 0.000 1.042 77 S CA 2.525 60.883 58.200 0.263 0.000 1.086 77 S CB -1.716 61.618 63.200 0.222 0.000 0.995 77 S HN 0.674 nan 8.310 nan 0.000 0.428 78 T N 0.457 115.091 114.554 0.134 0.000 2.821 78 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 78 T C 1.436 176.198 174.700 0.102 0.000 1.046 78 T CA 1.177 63.352 62.100 0.126 0.000 1.139 78 T CB -0.823 68.119 68.868 0.123 0.000 0.871 78 T HN 0.374 nan 8.240 nan 0.000 0.454 79 F N 2.035 121.959 119.950 -0.042 0.000 2.069 79 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 79 F C 1.905 177.596 175.800 -0.182 0.000 1.113 79 F CA 0.786 58.723 58.000 -0.105 0.000 1.214 79 F CB -0.651 38.285 39.000 -0.107 0.000 0.978 79 F HN -0.015 nan 8.300 nan 0.000 0.474 80 I N 0.540 120.891 120.570 -0.365 0.000 2.127 80 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 80 I C 2.502 178.441 176.117 -0.296 0.000 1.075 80 I CA 2.119 63.146 61.300 -0.456 0.000 1.334 80 I CB -1.259 36.500 38.000 -0.401 0.000 1.040 80 I HN 0.328 nan 8.210 nan 0.000 0.405 81 H N 0.189 119.132 119.070 -0.212 0.000 2.426 81 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 81 H C 2.073 177.299 175.328 -0.170 0.000 1.107 81 H CA 1.801 57.764 56.048 -0.142 0.000 1.298 81 H CB -0.513 29.204 29.762 -0.074 0.000 1.377 81 H HN 0.323 nan 8.280 nan 0.000 0.519 82 G N -1.082 107.526 108.800 -0.320 0.000 2.920 82 G HA2 0.002 3.962 3.960 -0.000 0.000 0.208 82 G HA3 0.002 3.962 3.960 -0.000 0.000 0.208 82 G C 1.225 175.879 174.900 -0.410 0.000 1.159 82 G CA 0.403 45.291 45.100 -0.354 0.000 0.784 82 G HN 0.360 nan 8.290 nan 0.000 0.535 83 L N -0.250 120.685 121.223 -0.480 0.000 2.347 83 L HA 0.318 4.658 4.340 -0.000 0.000 0.196 83 L C 2.531 179.217 176.870 -0.307 0.000 1.072 83 L CA 0.964 55.536 54.840 -0.447 0.000 0.817 83 L CB -0.216 41.486 42.059 -0.595 0.000 1.029 83 L HN 0.096 nan 8.230 nan 0.000 0.478 84 K N 0.618 120.851 120.400 -0.279 0.000 2.032 84 K HA -0.267 4.053 4.320 -0.000 0.000 0.218 84 K C 2.025 178.497 176.600 -0.214 0.000 1.054 84 K CA 2.058 58.225 56.287 -0.199 0.000 0.941 84 K CB -0.373 32.040 32.500 -0.144 0.000 0.720 84 K HN 0.073 nan 8.250 nan 0.000 0.449 85 K N -0.492 119.718 120.400 -0.315 0.000 2.057 85 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 85 K C 2.103 178.587 176.600 -0.195 0.000 1.049 85 K CA 1.172 57.300 56.287 -0.266 0.000 0.931 85 K CB -0.308 31.973 32.500 -0.366 0.000 0.714 85 K HN 0.351 nan 8.250 nan 0.000 0.440 86 A N 0.406 123.096 122.820 -0.216 0.000 2.076 86 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 86 A C 1.464 178.968 177.584 -0.134 0.000 1.160 86 A CA 1.681 53.616 52.037 -0.169 0.000 0.653 86 A CB -0.614 18.269 19.000 -0.194 0.000 0.801 86 A HN 0.504 nan 8.150 nan 0.000 0.455 87 G N -1.100 107.618 108.800 -0.137 0.000 2.132 87 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.228 87 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.228 87 G C 0.047 174.888 174.900 -0.098 0.000 1.000 87 G CA 0.061 45.099 45.100 -0.103 0.000 0.693 87 G HN 1.188 nan 8.290 nan 0.000 0.515 88 I N -1.012 119.485 120.570 -0.122 0.000 2.270 88 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 88 I C 0.744 176.808 176.117 -0.089 0.000 1.164 88 I CA -1.575 59.660 61.300 -0.108 0.000 1.680 88 I CB 0.093 38.009 38.000 -0.139 0.000 1.494 88 I HN 0.220 nan 8.210 nan 0.000 0.767 89 E N 2.487 122.647 120.200 -0.067 0.000 3.400 89 E HA 0.150 4.500 4.350 -0.000 0.000 0.290 89 E C -0.101 176.473 176.600 -0.045 0.000 1.464 89 E CA -0.026 56.344 56.400 -0.049 0.000 1.555 89 E CB 0.081 29.759 29.700 -0.037 0.000 1.262 89 E HN 0.665 nan 8.360 nan 0.000 0.452 90 V N -0.397 119.485 119.914 -0.053 0.000 5.994 90 V HA 0.083 4.203 4.120 -0.000 0.000 0.290 90 V C 1.112 177.180 176.094 -0.044 0.000 1.597 90 V CA -0.251 62.020 62.300 -0.048 0.000 0.696 90 V CB 0.255 32.046 31.823 -0.054 0.000 1.436 90 V HN 0.341 nan 8.190 nan 0.000 0.409 91 D N 0.932 121.311 120.400 -0.036 0.000 3.436 91 D HA -0.331 4.309 4.640 -0.000 0.000 0.497 91 D C 0.913 177.190 176.300 -0.039 0.000 0.593 91 D CA 2.757 56.747 54.000 -0.016 0.000 1.443 91 D CB -0.358 40.455 40.800 0.023 0.000 0.420 91 D HN 1.032 nan 8.370 nan 0.000 0.305 92 R N -0.733 119.755 120.500 -0.021 0.000 1.360 92 R HA -0.257 4.083 4.340 -0.000 0.000 0.404 92 R C 0.373 176.636 176.300 -0.061 0.000 1.330 92 R CA 1.215 57.303 56.100 -0.020 0.000 1.252 92 R CB -0.652 29.621 30.300 -0.045 0.000 3.563 92 R HN 0.350 nan 8.270 nan 0.000 0.484 93 K N 3.387 123.812 120.400 0.042 0.000 2.127 93 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 93 K C 1.640 177.961 176.600 -0.465 0.000 1.050 93 K CA 2.326 58.659 56.287 0.076 0.000 0.929 93 K CB -0.464 32.264 32.500 0.380 0.000 0.715 93 K HN 0.682 nan 8.250 nan 0.000 0.457 94 N N 0.557 118.640 118.700 -1.029 0.000 2.094 94 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 94 N C 1.124 176.023 175.510 -1.018 0.000 1.023 94 N CA 1.341 53.119 53.050 -2.121 0.000 0.857 94 N CB -0.146 37.507 38.487 -1.390 0.000 1.013 94 N HN 0.257 nan 8.380 nan 0.000 0.426 95 L N -0.156 120.766 121.223 -0.501 0.000 2.628 95 L HA 0.304 4.644 4.340 -0.000 0.000 0.229 95 L C 0.685 177.486 176.870 -0.114 0.000 1.137 95 L CA -0.103 54.581 54.840 -0.258 0.000 0.909 95 L CB -0.042 41.919 42.059 -0.163 0.000 1.137 95 L HN 0.093 nan 8.230 nan 0.000 0.470 96 A N -0.263 122.509 122.820 -0.081 0.000 2.840 96 A HA 0.012 4.332 4.320 -0.000 0.000 0.269 96 A C 1.254 178.854 177.584 0.026 0.000 1.439 96 A CA 0.244 52.341 52.037 0.101 0.000 1.083 96 A CB -0.729 18.424 19.000 0.255 0.000 1.019 96 A HN 0.557 nan 8.150 nan 0.000 0.607 97 D N -0.623 119.742 120.400 -0.059 0.000 2.277 97 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 97 D C 1.393 177.691 176.300 -0.003 0.000 0.962 97 D CA 0.389 54.369 54.000 -0.034 0.000 0.865 97 D CB -0.403 40.366 40.800 -0.052 0.000 0.939 97 D HN 0.424 nan 8.370 nan 0.000 0.510 98 L N 0.266 121.518 121.223 0.049 0.000 2.211 98 L HA -0.275 4.065 4.340 -0.000 0.000 0.216 98 L C 2.650 179.564 176.870 0.073 0.000 1.092 98 L CA 1.175 56.082 54.840 0.112 0.000 0.767 98 L CB -0.664 41.519 42.059 0.207 0.000 0.894 98 L HN 0.237 nan 8.230 nan 0.000 0.437 99 A N -0.538 122.231 122.820 -0.086 0.000 1.948 99 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 99 A C 2.264 179.648 177.584 -0.333 0.000 1.177 99 A CA 2.215 53.879 52.037 -0.621 0.000 0.636 99 A CB -0.585 18.029 19.000 -0.643 0.000 0.815 99 A HN 0.251 nan 8.150 nan 0.000 0.449 100 V N -0.385 119.436 119.914 -0.154 0.000 2.326 100 V HA -0.008 4.112 4.120 -0.000 0.000 0.238 100 V C 1.155 177.221 176.094 -0.046 0.000 1.038 100 V CA 0.871 63.116 62.300 -0.091 0.000 1.032 100 V CB -0.505 31.290 31.823 -0.047 0.000 0.675 100 V HN 0.465 nan 8.190 nan 0.000 0.467 101 R N 1.741 122.230 120.500 -0.019 0.000 2.438 101 R HA 0.202 4.542 4.340 -0.000 0.000 0.287 101 R C -0.165 176.147 176.300 0.021 0.000 1.077 101 R CA -0.164 55.936 56.100 0.001 0.000 1.034 101 R CB 0.165 30.468 30.300 0.005 0.000 0.993 101 R HN 0.495 nan 8.270 nan 0.000 0.459 102 E N 2.102 122.317 120.200 0.024 0.000 2.216 102 E HA -0.166 4.184 4.350 -0.000 0.000 0.162 102 E C -1.869 174.776 176.600 0.076 0.000 1.642 102 E CA 0.153 56.578 56.400 0.043 0.000 0.599 102 E CB -0.733 28.992 29.700 0.042 0.000 1.045 102 E HN 0.551 nan 8.360 nan 0.000 0.308 103 P HA -0.159 nan 4.420 nan 0.000 0.233 103 P C 1.216 178.633 177.300 0.196 0.000 1.167 103 P CA 0.935 64.100 63.100 0.108 0.000 0.770 103 P CB 0.324 32.041 31.700 0.029 0.000 0.837 104 Q N 0.136 120.012 119.800 0.126 0.000 2.020 104 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 104 Q C 2.224 178.294 176.000 0.117 0.000 0.982 104 Q CA 1.464 57.330 55.803 0.105 0.000 0.838 104 Q CB -0.868 27.906 28.738 0.061 0.000 0.899 104 Q HN 0.094 nan 8.270 nan 0.000 0.423 105 V N 0.568 120.547 119.914 0.108 0.000 2.828 105 V HA -0.229 3.891 4.120 -0.000 0.000 0.260 105 V C 1.737 177.913 176.094 0.137 0.000 1.101 105 V CA 1.488 63.844 62.300 0.093 0.000 1.123 105 V CB -0.649 31.219 31.823 0.075 0.000 0.704 105 V HN 0.277 nan 8.190 nan 0.000 0.493 106 F N 1.024 121.007 119.950 0.054 0.000 2.219 106 F HA 0.145 4.672 4.527 -0.000 0.000 0.294 106 F C 2.320 178.193 175.800 0.120 0.000 1.086 106 F CA 0.994 59.041 58.000 0.079 0.000 1.330 106 F CB -0.308 38.722 39.000 0.050 0.000 1.047 106 F HN 0.065 nan 8.300 nan 0.000 0.495 107 A N 0.090 123.099 122.820 0.315 0.000 1.865 107 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 107 A C 2.110 179.699 177.584 0.008 0.000 1.191 107 A CA 1.999 54.119 52.037 0.138 0.000 0.623 107 A CB -1.176 17.846 19.000 0.037 0.000 0.826 107 A HN 0.502 nan 8.150 nan 0.000 0.444 108 E N -0.737 119.470 120.200 0.012 0.000 2.331 108 E HA -0.130 4.220 4.350 -0.000 0.000 0.199 108 E C 1.787 178.370 176.600 -0.029 0.000 1.008 108 E CA 0.635 57.026 56.400 -0.014 0.000 0.843 108 E CB -0.160 29.537 29.700 -0.005 0.000 0.761 108 E HN 0.645 nan 8.360 nan 0.000 0.507 109 L N -0.674 120.522 121.223 -0.044 0.000 2.162 109 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 109 L C 2.135 178.992 176.870 -0.022 0.000 1.086 109 L CA 0.326 55.120 54.840 -0.076 0.000 0.778 109 L CB 0.140 42.107 42.059 -0.153 0.000 0.928 109 L HN 0.087 nan 8.230 nan 0.000 0.446 110 V N -0.678 119.241 119.914 0.008 0.000 2.427 110 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 110 V C 2.399 178.535 176.094 0.070 0.000 1.051 110 V CA 1.363 63.765 62.300 0.170 0.000 1.048 110 V CB -0.491 31.455 31.823 0.205 0.000 0.666 110 V HN 0.397 nan 8.190 nan 0.000 0.456 111 E N 0.303 120.505 120.200 0.003 0.000 2.110 111 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 111 E C 2.400 178.983 176.600 -0.029 0.000 0.988 111 E CA 0.811 57.200 56.400 -0.018 0.000 0.804 111 E CB -0.265 29.412 29.700 -0.038 0.000 0.745 111 E HN 0.493 nan 8.360 nan 0.000 0.458 112 R N 0.083 120.556 120.500 -0.045 0.000 2.189 112 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 112 R C 2.012 178.251 176.300 -0.101 0.000 1.074 112 R CA 0.866 56.923 56.100 -0.071 0.000 0.991 112 R CB -0.103 30.148 30.300 -0.081 0.000 0.883 112 R HN 0.073 nan 8.270 nan 0.000 0.457 113 A N 1.278 124.037 122.820 -0.103 0.000 1.903 113 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 113 A C 1.943 179.472 177.584 -0.091 0.000 1.185 113 A CA 0.705 52.641 52.037 -0.169 0.000 0.628 113 A CB 0.015 18.862 19.000 -0.256 0.000 0.830 113 A HN 0.080 nan 8.150 nan 0.000 0.446 114 K N 0.024 120.412 120.400 -0.021 0.000 1.973 114 K HA -0.031 4.289 4.320 -0.000 0.000 0.210 114 K C 2.325 178.910 176.600 -0.025 0.000 1.045 114 K CA 1.133 57.419 56.287 -0.003 0.000 0.937 114 K CB -0.700 31.814 32.500 0.023 0.000 0.721 114 K HN 0.348 nan 8.250 nan 0.000 0.438 115 A N 1.896 124.699 122.820 -0.029 0.000 1.985 115 A HA -0.234 4.086 4.320 -0.000 0.000 0.223 115 A C 2.014 179.572 177.584 -0.044 0.000 1.189 115 A CA 2.190 54.208 52.037 -0.033 0.000 0.658 115 A CB -0.778 18.200 19.000 -0.036 0.000 0.820 115 A HN 0.429 nan 8.150 nan 0.000 0.464 116 A N -2.168 120.612 122.820 -0.067 0.000 2.728 116 A HA 0.407 4.727 4.320 -0.000 0.000 0.258 116 A C 1.076 178.612 177.584 -0.080 0.000 1.454 116 A CA 0.410 52.396 52.037 -0.085 0.000 1.146 116 A CB -0.120 18.805 19.000 -0.125 0.000 0.985 116 A HN 0.418 nan 8.150 nan 0.000 0.603 117 Q N -1.413 118.361 119.800 -0.044 0.000 1.818 117 Q HA 0.092 4.432 4.340 -0.000 0.000 0.183 117 Q C 0.908 176.906 176.000 -0.003 0.000 0.734 117 Q CA 0.608 56.401 55.803 -0.017 0.000 0.833 117 Q CB -0.026 28.713 28.738 0.001 0.000 1.217 117 Q HN 0.610 nan 8.270 nan 0.000 0.401 118 G N 0.000 108.794 108.800 -0.009 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 45.098 45.100 -0.004 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925