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 3f0e_1_C DATA FIRST_RESID 2 DATA SEQUENCE DFRIGQGYDV HQLVPGRPLI IGGVTIPYER GLLGXXDADV LLHAITDALF DATA SEQUENCE GAAALGDIGR HFXXXXXXXX XXDSRALLRE CASRVAQAGF AIRNVDSTII DATA SEQUENCE AQAPKLAPHI DAMRANIAAD LDLPLDRVNV KAKTNEKLGY LGRGEGIEAQ DATA SEQUENCE AAALVVR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.244 176.300 -0.093 0.000 2.045 2 D CA 0.000 53.955 54.000 -0.076 0.000 0.868 2 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 3 F N 1.430 121.429 119.950 0.082 0.000 2.382 3 F HA 0.594 5.121 4.527 -0.000 0.000 0.331 3 F C 1.326 177.174 175.800 0.080 0.000 1.121 3 F CA 0.008 58.058 58.000 0.083 0.000 1.183 3 F CB 0.810 39.840 39.000 0.050 0.000 1.207 3 F HN -0.116 nan 8.300 nan 0.000 0.555 4 R N 2.640 123.293 120.500 0.256 0.000 2.651 4 R HA 0.573 4.913 4.340 0.000 0.000 0.278 4 R C -1.103 175.243 176.300 0.076 0.000 1.010 4 R CA -0.838 55.333 56.100 0.118 0.000 0.896 4 R CB 2.030 32.338 30.300 0.013 0.000 1.211 4 R HN 0.780 nan 8.270 nan 0.000 0.456 5 I N -2.011 118.584 120.570 0.041 0.000 2.648 5 I HA 0.898 5.068 4.170 0.000 0.000 0.304 5 I C 0.056 176.170 176.117 -0.004 0.000 1.009 5 I CA -0.853 60.458 61.300 0.019 0.000 1.114 5 I CB 2.469 40.481 38.000 0.019 0.000 1.293 5 I HN 0.538 nan 8.210 nan 0.000 0.449 6 G N 3.560 112.355 108.800 -0.007 0.000 2.574 6 G HA2 0.645 4.605 3.960 0.000 0.000 0.299 6 G HA3 0.645 4.605 3.960 0.000 0.000 0.299 6 G C -1.676 173.231 174.900 0.012 0.000 1.298 6 G CA -0.662 44.436 45.100 -0.004 0.000 0.952 6 G HN 0.836 nan 8.290 nan 0.000 0.477 7 Q N -0.418 119.398 119.800 0.026 0.000 2.372 7 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 7 Q C -0.386 175.653 176.000 0.066 0.000 1.078 7 Q CA -0.924 54.904 55.803 0.041 0.000 0.806 7 Q CB 2.144 30.904 28.738 0.038 0.000 1.332 7 Q HN 0.871 nan 8.270 nan 0.000 0.435 8 G N 1.119 109.968 108.800 0.083 0.000 2.524 8 G HA2 0.583 4.543 3.960 0.000 0.000 0.310 8 G HA3 0.583 4.543 3.960 0.000 0.000 0.310 8 G C -2.219 172.786 174.900 0.174 0.000 1.279 8 G CA -0.853 44.316 45.100 0.115 0.000 0.974 8 G HN 0.605 nan 8.290 nan 0.000 0.484 9 Y N 1.030 121.356 120.300 0.043 0.000 2.457 9 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 9 Y C -1.673 174.254 175.900 0.045 0.000 0.994 9 Y CA -0.895 57.228 58.100 0.038 0.000 1.031 9 Y CB 2.745 41.222 38.460 0.028 0.000 1.246 9 Y HN 0.616 nan 8.280 nan 0.000 0.449 10 D N 3.304 123.283 120.400 -0.702 0.000 2.655 10 D HA 0.594 5.234 4.640 0.000 0.000 0.229 10 D C -2.041 173.813 176.300 -0.744 0.000 1.229 10 D CA -0.269 53.369 54.000 -0.602 0.000 0.807 10 D CB 2.673 43.387 40.800 -0.144 0.000 1.514 10 D HN 0.530 nan 8.370 nan 0.000 0.444 11 V N 3.149 122.714 119.914 -0.580 0.000 2.932 11 V HA 0.573 4.693 4.120 0.000 0.000 0.307 11 V C -1.765 174.044 176.094 -0.475 0.000 1.147 11 V CA -0.307 61.773 62.300 -0.367 0.000 0.951 11 V CB 2.043 33.757 31.823 -0.181 0.000 1.031 11 V HN 0.712 nan 8.190 nan 0.000 0.426 12 H N 3.494 122.541 119.070 -0.038 0.000 2.961 12 H HA 0.447 5.003 4.556 0.000 0.000 0.371 12 H C -0.909 174.412 175.328 -0.011 0.000 1.190 12 H CA -0.604 55.432 56.048 -0.020 0.000 1.138 12 H CB 2.280 32.028 29.762 -0.022 0.000 1.816 12 H HN 0.672 nan 8.280 nan 0.000 0.551 13 Q N 1.316 121.191 119.800 0.125 0.000 2.373 13 Q HA 0.262 4.602 4.340 0.000 0.000 0.255 13 Q C -0.177 175.871 176.000 0.080 0.000 0.980 13 Q CA -0.309 55.537 55.803 0.072 0.000 0.882 13 Q CB 1.202 29.965 28.738 0.043 0.000 1.249 13 Q HN 0.289 nan 8.270 nan 0.000 0.438 14 L N 3.502 124.772 121.223 0.080 0.000 2.260 14 L HA 0.344 4.684 4.340 0.000 0.000 0.289 14 L C -0.357 176.560 176.870 0.078 0.000 1.057 14 L CA -0.646 54.248 54.840 0.090 0.000 0.811 14 L CB 0.741 42.877 42.059 0.129 0.000 1.184 14 L HN 0.396 nan 8.230 nan 0.000 0.429 15 V N 2.241 122.192 119.914 0.062 0.000 2.914 15 V HA 0.703 4.823 4.120 0.000 0.000 0.314 15 V C -2.664 173.449 176.094 0.032 0.000 1.084 15 V CA -2.721 59.604 62.300 0.041 0.000 0.963 15 V CB 1.768 33.607 31.823 0.027 0.000 1.025 15 V HN 0.419 nan 8.190 nan 0.000 0.432 16 P HA 0.395 nan 4.420 nan 0.000 0.272 16 P C 0.818 178.118 177.300 -0.001 0.000 1.223 16 P CA 1.628 64.727 63.100 -0.002 0.000 0.784 16 P CB 0.902 32.596 31.700 -0.009 0.000 0.923 17 G N 0.792 109.588 108.800 -0.007 0.000 2.147 17 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 17 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 17 G C -0.078 174.819 174.900 -0.004 0.000 1.005 17 G CA -0.407 44.688 45.100 -0.007 0.000 0.713 17 G HN 0.556 nan 8.290 nan 0.000 0.515 18 R N -0.006 120.494 120.500 0.001 0.000 2.686 18 R HA 0.492 4.832 4.340 0.000 0.000 0.283 18 R C -2.752 173.551 176.300 0.005 0.000 0.978 18 R CA -1.803 54.295 56.100 -0.002 0.000 0.897 18 R CB 2.484 32.782 30.300 -0.004 0.000 1.192 18 R HN 0.147 nan 8.270 nan 0.000 0.457 19 P HA 0.107 nan 4.420 nan 0.000 0.275 19 P C -0.518 176.775 177.300 -0.011 0.000 1.228 19 P CA -0.651 62.447 63.100 -0.005 0.000 0.786 19 P CB 0.813 32.501 31.700 -0.020 0.000 0.927 20 L N 4.266 125.488 121.223 -0.001 0.000 2.295 20 L HA 0.340 4.680 4.340 0.000 0.000 0.288 20 L C -0.441 176.377 176.870 -0.085 0.000 1.079 20 L CA -0.031 54.788 54.840 -0.035 0.000 0.830 20 L CB -0.784 41.260 42.059 -0.025 0.000 1.200 20 L HN 0.218 nan 8.230 nan 0.000 0.438 21 I N 6.770 127.282 120.570 -0.096 0.000 2.382 21 I HA 0.410 4.580 4.170 0.000 0.000 0.285 21 I C -0.639 175.405 176.117 -0.123 0.000 1.007 21 I CA -0.278 60.957 61.300 -0.108 0.000 1.142 21 I CB 1.226 39.169 38.000 -0.096 0.000 1.289 21 I HN 0.458 nan 8.210 nan 0.000 0.453 22 I N 4.910 125.408 120.570 -0.119 0.000 2.499 22 I HA 0.418 4.588 4.170 0.000 0.000 0.288 22 I C 0.834 176.902 176.117 -0.081 0.000 1.048 22 I CA -0.523 60.713 61.300 -0.107 0.000 1.062 22 I CB 2.033 39.970 38.000 -0.104 0.000 1.238 22 I HN 0.799 nan 8.210 nan 0.000 0.426 23 G N 4.047 112.804 108.800 -0.072 0.000 2.249 23 G HA2 -0.115 3.845 3.960 0.000 0.000 0.273 23 G HA3 -0.115 3.845 3.960 0.000 0.000 0.273 23 G C 1.011 175.885 174.900 -0.044 0.000 1.036 23 G CA 0.609 45.680 45.100 -0.048 0.000 0.824 23 G HN 1.646 nan 8.290 nan 0.000 0.504 24 G N -3.130 105.635 108.800 -0.059 0.000 2.184 24 G HA2 -0.067 3.893 3.960 0.000 0.000 0.264 24 G HA3 -0.067 3.893 3.960 0.000 0.000 0.264 24 G C 0.435 175.306 174.900 -0.048 0.000 0.975 24 G CA 0.645 45.715 45.100 -0.051 0.000 0.642 24 G HN 1.679 nan 8.290 nan 0.000 0.536 25 V N 1.878 121.758 119.914 -0.056 0.000 2.383 25 V HA 0.497 4.617 4.120 0.000 0.000 0.275 25 V C 0.779 176.810 176.094 -0.104 0.000 1.036 25 V CA 0.013 62.277 62.300 -0.061 0.000 0.889 25 V CB 1.514 33.312 31.823 -0.043 0.000 0.985 25 V HN 0.268 nan 8.190 nan 0.000 0.459 26 T N 7.266 121.768 114.554 -0.087 0.000 2.752 26 T HA 0.488 4.838 4.350 0.000 0.000 0.295 26 T C -0.051 174.557 174.700 -0.153 0.000 0.923 26 T CA 0.258 62.301 62.100 -0.095 0.000 1.112 26 T CB -0.080 68.756 68.868 -0.053 0.000 0.884 26 T HN 0.377 nan 8.240 nan 0.000 0.525 27 I N 5.869 126.318 120.570 -0.202 0.000 2.378 27 I HA 0.307 4.477 4.170 0.000 0.000 0.291 27 I C -2.169 173.897 176.117 -0.086 0.000 0.992 27 I CA -2.855 58.262 61.300 -0.305 0.000 1.154 27 I CB 1.732 39.450 38.000 -0.471 0.000 1.315 27 I HN 0.303 nan 8.210 nan 0.000 0.448 28 P HA 0.061 nan 4.420 nan 0.000 0.260 28 P C -1.388 176.012 177.300 0.166 0.000 1.207 28 P CA 0.519 63.657 63.100 0.064 0.000 0.780 28 P CB -0.023 31.721 31.700 0.072 0.000 0.789 29 Y N 1.616 121.898 120.300 -0.029 0.000 2.604 29 Y HA 0.083 4.633 4.550 -0.000 0.000 0.331 29 Y C 1.249 177.139 175.900 -0.017 0.000 1.158 29 Y CA -0.849 57.239 58.100 -0.020 0.000 1.056 29 Y CB 1.557 39.999 38.460 -0.030 0.000 1.330 29 Y HN 0.355 nan 8.280 nan 0.000 0.457 30 E N 2.353 122.220 120.200 -0.555 0.000 2.268 30 E HA -0.016 4.334 4.350 0.000 0.000 0.195 30 E C -0.301 176.181 176.600 -0.196 0.000 0.995 30 E CA 1.038 57.228 56.400 -0.351 0.000 0.836 30 E CB 0.572 30.034 29.700 -0.397 0.000 0.763 30 E HN 0.583 nan 8.360 nan 0.000 0.491 31 R N -0.754 119.680 120.500 -0.110 0.000 2.888 31 R HA 0.690 5.030 4.340 0.000 0.000 0.264 31 R C -0.247 176.182 176.300 0.215 0.000 1.045 31 R CA -0.361 55.795 56.100 0.093 0.000 0.962 31 R CB 2.205 32.580 30.300 0.125 0.000 1.210 31 R HN 0.108 nan 8.270 nan 0.000 0.479 32 G N 0.291 109.158 108.800 0.113 0.000 2.725 32 G HA2 0.526 4.486 3.960 0.000 0.000 0.288 32 G HA3 0.526 4.486 3.960 0.000 0.000 0.288 32 G C -1.320 173.597 174.900 0.028 0.000 1.399 32 G CA -0.902 44.236 45.100 0.063 0.000 0.859 32 G HN 0.260 nan 8.290 nan 0.000 0.479 33 L N 0.377 121.587 121.223 -0.020 0.000 2.349 33 L HA 0.414 4.754 4.340 0.000 0.000 0.275 33 L C -0.126 176.697 176.870 -0.078 0.000 1.115 33 L CA -0.642 54.173 54.840 -0.042 0.000 0.820 33 L CB 1.356 43.359 42.059 -0.093 0.000 1.135 33 L HN 0.377 nan 8.230 nan 0.000 0.445 34 L N 3.023 124.225 121.223 -0.036 0.000 2.289 34 L HA 0.871 5.211 4.340 0.000 0.000 0.285 34 L C 0.101 176.934 176.870 -0.061 0.000 1.049 34 L CA 0.521 55.345 54.840 -0.027 0.000 0.804 34 L CB 1.143 43.220 42.059 0.029 0.000 1.195 34 L HN 0.643 nan 8.230 nan 0.000 0.428 39 A N 0.760 123.441 122.820 -0.232 0.000 2.822 39 A HA -0.177 4.143 4.320 0.000 0.000 0.287 39 A C 0.163 177.396 177.584 -0.586 0.000 1.479 39 A CA 0.876 52.591 52.037 -0.537 0.000 0.779 39 A CB -2.164 16.448 19.000 -0.645 0.000 1.022 39 A HN 0.443 nan 8.150 nan 0.000 0.532 40 D N 0.274 120.308 120.400 -0.610 0.000 2.398 40 D HA 0.231 4.871 4.640 0.000 0.000 0.250 40 D C 1.337 177.317 176.300 -0.533 0.000 1.287 40 D CA 0.932 54.656 54.000 -0.460 0.000 0.992 40 D CB 0.760 41.378 40.800 -0.304 0.000 1.071 40 D HN 0.463 nan 8.370 nan 0.000 0.514 41 V N 5.343 125.116 119.914 -0.234 0.000 2.332 41 V HA -0.261 3.860 4.120 0.000 0.000 0.248 41 V C 2.196 178.261 176.094 -0.047 0.000 1.055 41 V CA 1.626 63.906 62.300 -0.034 0.000 1.038 41 V CB -0.271 31.578 31.823 0.045 0.000 0.651 41 V HN 0.554 nan 8.190 nan 0.000 0.450 42 L N -0.385 120.795 121.223 -0.071 0.000 2.027 42 L HA -0.078 4.262 4.340 0.000 0.000 0.206 42 L C 2.191 179.054 176.870 -0.011 0.000 1.074 42 L CA 2.068 56.885 54.840 -0.038 0.000 0.745 42 L CB -0.608 41.425 42.059 -0.044 0.000 0.898 42 L HN 0.292 nan 8.230 nan 0.000 0.433 43 L N -1.192 120.012 121.223 -0.032 0.000 2.083 43 L HA -0.241 4.099 4.340 0.000 0.000 0.209 43 L C 2.555 179.509 176.870 0.140 0.000 1.083 43 L CA 1.485 56.337 54.840 0.022 0.000 0.752 43 L CB -0.905 41.153 42.059 -0.002 0.000 0.899 43 L HN 0.460 nan 8.230 nan 0.000 0.433 44 H N -0.507 118.583 119.070 0.032 0.000 2.321 44 H HA -0.147 4.409 4.556 0.000 0.000 0.300 44 H C 2.353 177.715 175.328 0.057 0.000 1.087 44 H CA 0.806 56.898 56.048 0.074 0.000 1.319 44 H CB 0.132 29.965 29.762 0.118 0.000 1.379 44 H HN 0.400 nan 8.280 nan 0.000 0.501 45 A N 1.017 123.928 122.820 0.152 0.000 1.933 45 A HA -0.131 4.189 4.320 0.000 0.000 0.218 45 A C 2.390 180.012 177.584 0.063 0.000 1.175 45 A CA 1.212 53.297 52.037 0.080 0.000 0.628 45 A CB -0.605 18.410 19.000 0.025 0.000 0.814 45 A HN 0.289 nan 8.150 nan 0.000 0.444 46 I N -0.579 120.017 120.570 0.043 0.000 2.252 46 I HA -0.207 3.963 4.170 0.000 0.000 0.245 46 I C 2.598 178.701 176.117 -0.025 0.000 1.102 46 I CA 1.655 62.959 61.300 0.007 0.000 1.385 46 I CB -0.578 37.419 38.000 -0.005 0.000 1.064 46 I HN 0.244 nan 8.210 nan 0.000 0.414 47 T N 0.074 114.621 114.554 -0.010 0.000 2.684 47 T HA -0.218 4.132 4.350 0.000 0.000 0.267 47 T C 1.606 176.259 174.700 -0.079 0.000 1.036 47 T CA 1.682 63.722 62.100 -0.099 0.000 1.148 47 T CB -0.322 68.571 68.868 0.041 0.000 0.863 47 T HN 0.321 nan 8.240 nan 0.000 0.436 48 D N 0.995 121.452 120.400 0.095 0.000 2.117 48 D HA -0.027 4.613 4.640 0.000 0.000 0.197 48 D C 2.379 178.739 176.300 0.100 0.000 0.987 48 D CA 1.206 55.306 54.000 0.167 0.000 0.829 48 D CB -0.305 40.591 40.800 0.159 0.000 0.961 48 D HN 0.396 nan 8.370 nan 0.000 0.460 49 A N 0.639 123.485 122.820 0.044 0.000 1.933 49 A HA -0.130 4.190 4.320 0.000 0.000 0.218 49 A C 2.414 179.982 177.584 -0.026 0.000 1.175 49 A CA 0.911 52.958 52.037 0.018 0.000 0.628 49 A CB -0.660 18.347 19.000 0.013 0.000 0.814 49 A HN 0.199 nan 8.150 nan 0.000 0.444 50 L N -2.192 118.977 121.223 -0.090 0.000 2.072 50 L HA -0.096 4.244 4.340 0.000 0.000 0.205 50 L C 2.403 179.188 176.870 -0.142 0.000 1.079 50 L CA 0.959 55.703 54.840 -0.161 0.000 0.752 50 L CB -0.539 41.368 42.059 -0.252 0.000 0.906 50 L HN 0.313 nan 8.230 nan 0.000 0.436 51 F N 0.516 120.410 119.950 -0.093 0.000 2.161 51 F HA -0.130 4.397 4.527 0.000 0.000 0.300 51 F C 2.427 178.170 175.800 -0.095 0.000 1.089 51 F CA 1.216 59.144 58.000 -0.120 0.000 1.282 51 F CB -1.388 37.532 39.000 -0.133 0.000 1.010 51 F HN 0.019 nan 8.300 nan 0.000 0.485 52 G N -0.778 108.091 108.800 0.115 0.000 2.404 52 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 52 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 52 G C 1.930 176.812 174.900 -0.030 0.000 1.174 52 G CA 0.786 45.912 45.100 0.045 0.000 0.780 52 G HN 0.445 nan 8.290 nan 0.000 0.537 53 A N 1.058 123.833 122.820 -0.075 0.000 1.940 53 A HA 0.281 4.601 4.320 0.000 0.000 0.219 53 A C 2.587 179.958 177.584 -0.356 0.000 1.176 53 A CA 2.177 54.120 52.037 -0.155 0.000 0.631 53 A CB -0.555 18.362 19.000 -0.139 0.000 0.814 53 A HN 0.841 nan 8.150 nan 0.000 0.446 54 A N -1.743 120.825 122.820 -0.420 0.000 2.251 54 A HA 0.510 4.830 4.320 0.000 0.000 0.209 54 A C 1.356 178.783 177.584 -0.261 0.000 1.187 54 A CA 1.061 52.648 52.037 -0.750 0.000 0.823 54 A CB -0.980 17.730 19.000 -0.484 0.000 0.846 54 A HN 2.033 nan 8.150 nan 0.000 0.486 55 A N -1.149 121.603 122.820 -0.113 0.000 2.687 55 A HA -0.158 4.162 4.320 0.000 0.000 0.299 55 A C 0.649 178.260 177.584 0.044 0.000 1.497 55 A CA 1.208 53.242 52.037 -0.005 0.000 0.751 55 A CB -2.284 16.728 19.000 0.020 0.000 1.048 55 A HN 0.674 nan 8.150 nan 0.000 0.464 56 L N -1.287 119.982 121.223 0.077 0.000 2.769 56 L HA 0.478 4.818 4.340 0.000 0.000 0.240 56 L C 1.668 178.565 176.870 0.046 0.000 1.163 56 L CA 0.460 55.367 54.840 0.111 0.000 0.962 56 L CB -0.273 41.918 42.059 0.220 0.000 1.258 56 L HN 1.433 nan 8.230 nan 0.000 0.513 57 G N 1.588 110.392 108.800 0.006 0.000 2.669 57 G HA2 -0.252 3.708 3.960 0.000 0.000 0.250 57 G HA3 -0.252 3.708 3.960 0.000 0.000 0.250 57 G C -0.898 173.985 174.900 -0.029 0.000 1.247 57 G CA 0.075 45.147 45.100 -0.046 0.000 0.958 57 G HN 0.464 nan 8.290 nan 0.000 0.559 58 D N -1.502 118.838 120.400 -0.100 0.000 2.665 58 D HA 0.581 5.221 4.640 0.000 0.000 0.287 58 D C 1.192 177.436 176.300 -0.093 0.000 1.266 58 D CA -0.222 53.770 54.000 -0.015 0.000 0.830 58 D CB 0.125 40.942 40.800 0.029 0.000 1.356 58 D HN 0.594 nan 8.370 nan 0.000 0.437 59 I N 0.360 120.990 120.570 0.099 0.000 2.194 59 I HA -0.165 4.005 4.170 0.000 0.000 0.246 59 I C 2.408 178.524 176.117 -0.002 0.000 1.093 59 I CA 2.055 63.425 61.300 0.117 0.000 1.355 59 I CB -0.519 37.597 38.000 0.195 0.000 1.046 59 I HN 0.700 nan 8.210 nan 0.000 0.413 60 G N 0.355 109.153 108.800 -0.003 0.000 2.469 60 G HA2 -0.357 3.603 3.960 0.000 0.000 0.219 60 G HA3 -0.357 3.603 3.960 0.000 0.000 0.219 60 G C 1.950 176.799 174.900 -0.085 0.000 1.150 60 G CA 1.343 46.430 45.100 -0.020 0.000 0.763 60 G HN 0.446 nan 8.290 nan 0.000 0.561 61 R N -0.377 120.027 120.500 -0.161 0.000 2.200 61 R HA 0.122 4.462 4.340 0.000 0.000 0.208 61 R C 2.175 178.217 176.300 -0.429 0.000 1.033 61 R CA 1.500 57.439 56.100 -0.267 0.000 1.000 61 R CB -1.047 29.068 30.300 -0.307 0.000 0.906 61 R HN 0.640 nan 8.270 nan 0.000 0.462 62 H N -1.796 116.951 119.070 -0.538 0.000 2.451 62 H HA 0.271 4.827 4.556 0.000 0.000 0.294 62 H C -0.232 174.662 175.328 -0.724 0.000 1.028 62 H CA 0.846 56.390 56.048 -0.841 0.000 1.349 62 H CB 0.406 29.280 29.762 -1.480 0.000 1.444 62 H HN 0.377 nan 8.280 nan 0.000 0.538 75 S N -1.004 114.678 115.700 -0.030 0.000 2.453 75 S HA -0.026 4.445 4.470 0.000 0.000 0.231 75 S C 1.577 176.157 174.600 -0.032 0.000 1.005 75 S CA 0.738 58.941 58.200 0.005 0.000 0.949 75 S CB -0.270 62.940 63.200 0.016 0.000 0.774 75 S HN 0.353 nan 8.310 nan 0.000 0.510 76 R N 1.285 121.757 120.500 -0.047 0.000 2.073 76 R HA 0.089 4.429 4.340 0.000 0.000 0.229 76 R C 2.620 178.884 176.300 -0.060 0.000 1.120 76 R CA 1.125 57.198 56.100 -0.046 0.000 0.967 76 R CB -0.477 29.800 30.300 -0.039 0.000 0.862 76 R HN 0.382 nan 8.270 nan 0.000 0.436 77 A N 1.508 124.284 122.820 -0.074 0.000 1.940 77 A HA -0.135 4.185 4.320 0.000 0.000 0.219 77 A C 2.174 179.673 177.584 -0.142 0.000 1.176 77 A CA 1.237 53.222 52.037 -0.087 0.000 0.631 77 A CB -0.530 18.419 19.000 -0.084 0.000 0.814 77 A HN 0.168 nan 8.150 nan 0.000 0.446 78 L N -1.275 119.807 121.223 -0.235 0.000 2.109 78 L HA -0.109 4.231 4.340 0.000 0.000 0.207 78 L C 2.522 179.283 176.870 -0.182 0.000 1.086 78 L CA 0.923 55.488 54.840 -0.458 0.000 0.760 78 L CB -0.526 41.130 42.059 -0.671 0.000 0.910 78 L HN 0.449 nan 8.230 nan 0.000 0.437 79 L N 0.020 121.188 121.223 -0.092 0.000 2.056 79 L HA -0.137 4.203 4.340 0.000 0.000 0.207 79 L C 2.753 179.591 176.870 -0.054 0.000 1.078 79 L CA 1.575 56.380 54.840 -0.058 0.000 0.749 79 L CB -0.444 41.591 42.059 -0.041 0.000 0.901 79 L HN 0.064 nan 8.230 nan 0.000 0.433 80 R N -0.549 119.926 120.500 -0.042 0.000 2.091 80 R HA -0.212 4.128 4.340 0.000 0.000 0.238 80 R C 2.198 178.505 176.300 0.010 0.000 1.136 80 R CA 1.518 57.606 56.100 -0.020 0.000 0.959 80 R CB -0.371 29.918 30.300 -0.017 0.000 0.856 80 R HN 0.386 nan 8.270 nan 0.000 0.437 81 E N 0.697 120.918 120.200 0.035 0.000 2.072 81 E HA -0.167 4.183 4.350 0.000 0.000 0.191 81 E C 1.957 178.667 176.600 0.184 0.000 0.985 81 E CA 1.202 57.685 56.400 0.138 0.000 0.801 81 E CB -0.471 29.355 29.700 0.210 0.000 0.750 81 E HN 0.304 nan 8.360 nan 0.000 0.452 82 C N 0.359 119.741 119.300 0.137 0.000 2.393 82 C HA -0.130 4.330 4.460 0.000 0.000 0.276 82 C C 2.801 177.683 174.990 -0.181 0.000 1.215 82 C CA 1.918 60.824 59.018 -0.185 0.000 1.743 82 C CB -1.443 25.968 27.740 -0.548 0.000 2.044 82 C HN 0.556 nan 8.230 nan 0.000 0.464 83 A N -0.526 122.226 122.820 -0.114 0.000 1.940 83 A HA -0.168 4.152 4.320 0.000 0.000 0.219 83 A C 2.450 180.038 177.584 0.007 0.000 1.176 83 A CA 2.442 54.444 52.037 -0.059 0.000 0.631 83 A CB -1.276 17.701 19.000 -0.040 0.000 0.814 83 A HN 0.741 nan 8.150 nan 0.000 0.446 84 S N -0.651 115.071 115.700 0.037 0.000 2.356 84 S HA -0.186 4.284 4.470 0.000 0.000 0.223 84 S C 2.177 176.835 174.600 0.097 0.000 1.032 84 S CA 1.550 59.790 58.200 0.067 0.000 1.005 84 S CB -0.292 62.956 63.200 0.081 0.000 0.867 84 S HN 0.634 nan 8.310 nan 0.000 0.449 85 R N 0.036 120.615 120.500 0.133 0.000 2.115 85 R HA 0.023 4.363 4.340 0.000 0.000 0.230 85 R C 2.230 178.639 176.300 0.182 0.000 1.111 85 R CA 1.254 57.464 56.100 0.183 0.000 0.976 85 R CB -0.423 30.045 30.300 0.280 0.000 0.870 85 R HN 0.310 nan 8.270 nan 0.000 0.445 86 V N 0.852 120.843 119.914 0.128 0.000 2.295 86 V HA -0.239 3.881 4.120 0.000 0.000 0.246 86 V C 2.391 178.613 176.094 0.213 0.000 1.049 86 V CA 2.025 64.416 62.300 0.151 0.000 1.024 86 V CB -0.656 31.184 31.823 0.028 0.000 0.648 86 V HN 0.407 nan 8.190 nan 0.000 0.447 87 A N -1.072 121.826 122.820 0.129 0.000 1.933 87 A HA -0.242 4.078 4.320 0.000 0.000 0.218 87 A C 2.181 179.817 177.584 0.086 0.000 1.175 87 A CA 1.518 53.615 52.037 0.100 0.000 0.628 87 A CB -0.477 18.560 19.000 0.062 0.000 0.814 87 A HN 0.529 nan 8.150 nan 0.000 0.444 88 Q N -0.620 119.239 119.800 0.098 0.000 2.152 88 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 88 Q C 2.168 178.214 176.000 0.076 0.000 0.985 88 Q CA 1.701 57.554 55.803 0.082 0.000 0.863 88 Q CB -0.494 28.305 28.738 0.101 0.000 0.904 88 Q HN 0.673 nan 8.270 nan 0.000 0.422 89 A N -0.717 122.185 122.820 0.137 0.000 2.238 89 A HA 0.300 4.620 4.320 0.000 0.000 0.208 89 A C 1.372 178.889 177.584 -0.112 0.000 1.177 89 A CA 1.009 53.123 52.037 0.129 0.000 0.804 89 A CB -0.072 19.149 19.000 0.369 0.000 0.823 89 A HN 0.450 nan 8.150 nan 0.000 0.482 90 G N -2.144 106.584 108.800 -0.119 0.000 2.144 90 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 90 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 90 G C -0.162 174.506 174.900 -0.388 0.000 0.988 90 G CA -0.017 44.917 45.100 -0.276 0.000 0.659 90 G HN 0.310 nan 8.290 nan 0.000 0.522 91 F N 1.139 121.086 119.950 -0.005 0.000 2.422 91 F HA 0.758 5.285 4.527 0.000 0.000 0.333 91 F C 0.636 176.427 175.800 -0.014 0.000 1.095 91 F CA -0.321 57.670 58.000 -0.014 0.000 1.038 91 F CB 1.972 40.972 39.000 0.001 0.000 1.156 91 F HN 0.300 nan 8.300 nan 0.000 0.483 92 A N 3.932 126.850 122.820 0.163 0.000 2.324 92 A HA 0.755 5.075 4.320 0.000 0.000 0.330 92 A C -0.520 177.128 177.584 0.106 0.000 1.165 92 A CA -0.694 51.400 52.037 0.096 0.000 0.813 92 A CB 0.429 19.455 19.000 0.043 0.000 1.197 92 A HN 0.732 nan 8.150 nan 0.000 0.484 93 I N 2.681 123.295 120.570 0.074 0.000 2.441 93 I HA 0.232 4.402 4.170 0.000 0.000 0.287 93 I C 1.121 177.279 176.117 0.069 0.000 1.049 93 I CA -0.550 60.786 61.300 0.060 0.000 1.381 93 I CB 0.954 38.970 38.000 0.026 0.000 1.409 93 I HN 0.743 nan 8.210 nan 0.000 0.523 94 R N 4.103 124.658 120.500 0.092 0.000 2.103 94 R HA 0.202 4.542 4.340 0.000 0.000 0.212 94 R C 0.206 176.545 176.300 0.065 0.000 1.107 94 R CA 0.626 56.789 56.100 0.105 0.000 1.025 94 R CB -0.169 30.243 30.300 0.188 0.000 0.929 94 R HN 0.852 nan 8.270 nan 0.000 0.456 95 N N -0.877 117.853 118.700 0.050 0.000 2.823 95 N HA 0.143 4.883 4.740 0.000 0.000 0.251 95 N C -1.492 174.027 175.510 0.015 0.000 1.392 95 N CA -0.479 52.586 53.050 0.026 0.000 0.864 95 N CB 2.036 40.535 38.487 0.019 0.000 1.481 95 N HN -0.235 nan 8.380 nan 0.000 0.508 96 V N 0.466 120.383 119.914 0.006 0.000 2.709 96 V HA 0.465 4.585 4.120 0.000 0.000 0.308 96 V C -1.054 175.040 176.094 0.001 0.000 1.062 96 V CA -0.493 61.807 62.300 0.000 0.000 0.901 96 V CB 1.649 33.468 31.823 -0.006 0.000 1.003 96 V HN 0.884 nan 8.190 nan 0.000 0.425 97 D N 2.063 122.464 120.400 0.002 0.000 2.527 97 D HA 0.851 5.491 4.640 0.000 0.000 0.233 97 D C -0.706 175.596 176.300 0.005 0.000 1.063 97 D CA 0.000 54.001 54.000 0.002 0.000 0.880 97 D CB 2.532 43.333 40.800 0.002 0.000 1.457 97 D HN 0.790 nan 8.370 nan 0.000 0.475 98 S N 0.151 115.853 115.700 0.004 0.000 2.615 98 S HA 0.780 5.250 4.470 0.000 0.000 0.269 98 S C -1.317 173.286 174.600 0.005 0.000 1.161 98 S CA -0.818 57.386 58.200 0.007 0.000 0.817 98 S CB 1.701 64.903 63.200 0.003 0.000 1.131 98 S HN 0.313 nan 8.310 nan 0.000 0.467 99 T N 1.309 115.867 114.554 0.007 0.000 2.921 99 T HA 0.570 4.920 4.350 0.000 0.000 0.297 99 T C -0.862 173.837 174.700 -0.002 0.000 1.013 99 T CA -0.448 61.654 62.100 0.004 0.000 0.990 99 T CB 0.827 69.702 68.868 0.011 0.000 1.023 99 T HN 0.634 nan 8.240 nan 0.000 0.447 100 I N 3.221 123.785 120.570 -0.009 0.000 2.359 100 I HA 0.491 4.661 4.170 0.000 0.000 0.294 100 I C -0.408 175.699 176.117 -0.017 0.000 0.987 100 I CA -0.805 60.484 61.300 -0.019 0.000 1.225 100 I CB 1.353 39.337 38.000 -0.026 0.000 1.366 100 I HN 0.485 nan 8.210 nan 0.000 0.466 101 I N 6.190 126.749 120.570 -0.017 0.000 2.359 101 I HA 0.639 4.809 4.170 0.000 0.000 0.284 101 I C -0.093 176.009 176.117 -0.025 0.000 1.018 101 I CA -0.230 61.060 61.300 -0.017 0.000 1.173 101 I CB 1.205 39.199 38.000 -0.009 0.000 1.326 101 I HN 0.631 nan 8.210 nan 0.000 0.462 102 A N 4.498 127.298 122.820 -0.034 0.000 2.427 102 A HA 0.478 4.798 4.320 0.000 0.000 0.298 102 A C 0.107 177.667 177.584 -0.040 0.000 1.036 102 A CA -0.486 51.522 52.037 -0.047 0.000 0.701 102 A CB 1.975 20.923 19.000 -0.087 0.000 1.250 102 A HN 0.601 nan 8.150 nan 0.000 0.412 103 Q N 1.125 120.909 119.800 -0.027 0.000 2.172 103 Q HA 0.364 4.705 4.340 0.000 0.000 0.200 103 Q C 0.429 176.425 176.000 -0.006 0.000 0.964 103 Q CA 1.947 57.745 55.803 -0.009 0.000 0.855 103 Q CB 0.176 28.920 28.738 0.009 0.000 0.918 103 Q HN 1.322 nan 8.270 nan 0.000 0.444 104 A N -0.020 122.778 122.820 -0.036 0.000 2.574 104 A HA 0.653 4.973 4.320 0.000 0.000 0.297 104 A C -2.766 174.603 177.584 -0.358 0.000 1.062 104 A CA -1.324 50.681 52.037 -0.054 0.000 0.686 104 A CB 1.198 20.274 19.000 0.126 0.000 1.285 104 A HN 0.099 nan 8.150 nan 0.000 0.403 105 P HA 0.366 nan 4.420 nan 0.000 0.297 105 P C -0.924 176.350 177.300 -0.044 0.000 1.307 105 P CA -0.521 62.511 63.100 -0.113 0.000 0.773 105 P CB 0.555 32.223 31.700 -0.053 0.000 1.265 106 K N 0.628 121.046 120.400 0.030 0.000 2.447 106 K HA 0.107 4.427 4.320 0.000 0.000 0.281 106 K C 0.965 177.614 176.600 0.081 0.000 1.031 106 K CA 0.232 56.541 56.287 0.037 0.000 1.019 106 K CB 0.075 32.596 32.500 0.035 0.000 0.918 106 K HN 0.419 nan 8.250 nan 0.000 0.476 107 L N 1.926 123.182 121.223 0.056 0.000 2.556 107 L HA 0.038 4.378 4.340 0.000 0.000 0.226 107 L C 2.177 179.085 176.870 0.064 0.000 1.089 107 L CA 0.261 55.164 54.840 0.104 0.000 0.864 107 L CB -0.203 41.877 42.059 0.035 0.000 1.067 107 L HN 0.702 nan 8.230 nan 0.000 0.477 108 A N 1.842 124.663 122.820 0.002 0.000 1.896 108 A HA -0.193 4.127 4.320 0.000 0.000 0.220 108 A C -0.196 177.333 177.584 -0.091 0.000 1.206 108 A CA 2.263 54.279 52.037 -0.035 0.000 0.647 108 A CB -1.959 17.019 19.000 -0.037 0.000 0.828 108 A HN 0.319 nan 8.150 nan 0.000 0.455 109 P HA 0.010 nan 4.420 nan 0.000 0.237 109 P C 0.186 177.246 177.300 -0.401 0.000 1.178 109 P CA 1.204 64.105 63.100 -0.332 0.000 0.766 109 P CB -0.189 31.235 31.700 -0.461 0.000 0.876 110 H N -2.259 116.800 119.070 -0.017 0.000 2.740 110 H HA 0.272 4.828 4.556 0.000 0.000 0.265 110 H C 1.810 177.125 175.328 -0.021 0.000 0.978 110 H CA -0.209 55.827 56.048 -0.020 0.000 1.198 110 H CB -0.139 29.608 29.762 -0.026 0.000 1.467 110 H HN -0.012 nan 8.280 nan 0.000 0.511 111 I N 1.028 121.631 120.570 0.055 0.000 2.127 111 I HA -0.297 3.873 4.170 0.000 0.000 0.241 111 I C 1.713 177.840 176.117 0.017 0.000 1.075 111 I CA 1.466 62.782 61.300 0.028 0.000 1.334 111 I CB -0.052 37.952 38.000 0.007 0.000 1.040 111 I HN 0.309 nan 8.210 nan 0.000 0.405 112 D N 0.939 121.342 120.400 0.005 0.000 2.149 112 D HA -0.184 4.456 4.640 0.000 0.000 0.198 112 D C 2.222 178.527 176.300 0.008 0.000 0.990 112 D CA 1.672 55.673 54.000 0.001 0.000 0.839 112 D CB -0.138 40.657 40.800 -0.007 0.000 0.948 112 D HN 0.410 nan 8.370 nan 0.000 0.460 113 A N 0.882 123.714 122.820 0.020 0.000 1.898 113 A HA -0.157 4.163 4.320 0.000 0.000 0.216 113 A C 2.317 179.910 177.584 0.015 0.000 1.181 113 A CA 1.254 53.304 52.037 0.023 0.000 0.620 113 A CB -0.528 18.498 19.000 0.043 0.000 0.819 113 A HN 0.131 nan 8.150 nan 0.000 0.442 114 M N -1.142 118.469 119.600 0.019 0.000 2.073 114 M HA -0.215 4.265 4.480 0.000 0.000 0.258 114 M C 2.439 178.738 176.300 -0.001 0.000 1.070 114 M CA 2.196 57.499 55.300 0.004 0.000 1.103 114 M CB -0.465 32.138 32.600 0.004 0.000 1.321 114 M HN 0.491 nan 8.290 nan 0.000 0.405 115 R N 0.579 121.080 120.500 0.001 0.000 2.096 115 R HA -0.180 4.160 4.340 0.000 0.000 0.240 115 R C 2.165 178.464 176.300 -0.002 0.000 1.139 115 R CA 1.893 57.992 56.100 -0.001 0.000 0.952 115 R CB -0.329 29.971 30.300 -0.000 0.000 0.854 115 R HN 0.403 nan 8.270 nan 0.000 0.436 116 A N 1.238 124.058 122.820 -0.000 0.000 1.902 116 A HA -0.187 4.133 4.320 0.000 0.000 0.217 116 A C 1.791 179.373 177.584 -0.004 0.000 1.181 116 A CA 1.672 53.708 52.037 -0.001 0.000 0.623 116 A CB -0.581 18.419 19.000 0.001 0.000 0.818 116 A HN 0.427 nan 8.150 nan 0.000 0.443 117 N N 0.271 118.968 118.700 -0.005 0.000 2.084 117 N HA -0.115 4.625 4.740 0.000 0.000 0.190 117 N C 1.618 177.120 175.510 -0.012 0.000 1.030 117 N CA 1.698 54.742 53.050 -0.010 0.000 0.849 117 N CB -0.526 37.953 38.487 -0.013 0.000 1.012 117 N HN 0.571 nan 8.380 nan 0.000 0.423 118 I N 1.036 121.599 120.570 -0.012 0.000 2.179 118 I HA -0.230 3.940 4.170 0.000 0.000 0.242 118 I C 2.298 178.408 176.117 -0.012 0.000 1.088 118 I CA 1.152 62.444 61.300 -0.014 0.000 1.357 118 I CB -0.350 37.642 38.000 -0.013 0.000 1.051 118 I HN 0.065 nan 8.210 nan 0.000 0.409 119 A N 0.670 123.486 122.820 -0.007 0.000 1.940 119 A HA -0.181 4.140 4.320 0.000 0.000 0.219 119 A C 2.515 180.096 177.584 -0.004 0.000 1.176 119 A CA 1.974 54.008 52.037 -0.004 0.000 0.631 119 A CB -0.836 18.163 19.000 -0.002 0.000 0.814 119 A HN 0.449 nan 8.150 nan 0.000 0.446 120 A N 0.001 122.817 122.820 -0.006 0.000 1.873 120 A HA -0.140 4.180 4.320 0.000 0.000 0.215 120 A C 1.754 179.334 177.584 -0.007 0.000 1.186 120 A CA 1.747 53.781 52.037 -0.005 0.000 0.616 120 A CB -0.562 18.434 19.000 -0.006 0.000 0.823 120 A HN 0.430 nan 8.150 nan 0.000 0.442 121 D N -0.063 120.330 120.400 -0.012 0.000 2.218 121 D HA -0.069 4.571 4.640 0.000 0.000 0.204 121 D C 1.516 177.807 176.300 -0.016 0.000 0.976 121 D CA 0.935 54.926 54.000 -0.016 0.000 0.853 121 D CB -0.159 40.628 40.800 -0.022 0.000 0.939 121 D HN 0.455 nan 8.370 nan 0.000 0.481 122 L N -0.018 121.196 121.223 -0.015 0.000 2.640 122 L HA 0.077 4.417 4.340 0.000 0.000 0.230 122 L C 0.084 176.951 176.870 -0.004 0.000 1.123 122 L CA -0.181 54.650 54.840 -0.014 0.000 0.900 122 L CB 0.094 42.142 42.059 -0.018 0.000 1.146 122 L HN -0.127 nan 8.230 nan 0.000 0.484 123 D N 1.496 121.895 120.400 -0.002 0.000 2.697 123 D HA -0.207 4.433 4.640 0.000 0.000 0.238 123 D C -0.683 175.620 176.300 0.006 0.000 1.152 123 D CA 0.801 54.803 54.000 0.003 0.000 0.666 123 D CB -0.920 39.884 40.800 0.006 0.000 1.037 123 D HN 0.177 nan 8.370 nan 0.000 0.423 124 L N 0.161 121.387 121.223 0.004 0.000 2.341 124 L HA 0.648 4.989 4.340 0.000 0.000 0.267 124 L C -1.793 175.081 176.870 0.006 0.000 1.009 124 L CA -1.976 52.868 54.840 0.008 0.000 0.819 124 L CB 2.056 44.119 42.059 0.007 0.000 1.323 124 L HN -0.087 nan 8.230 nan 0.000 0.425 125 P HA 0.128 nan 4.420 nan 0.000 0.271 125 P C 0.756 178.059 177.300 0.005 0.000 1.218 125 P CA -0.346 62.758 63.100 0.007 0.000 0.780 125 P CB 0.962 32.667 31.700 0.009 0.000 0.901 126 L N 0.570 121.795 121.223 0.003 0.000 2.263 126 L HA -0.219 4.121 4.340 0.000 0.000 0.216 126 L C 2.040 178.912 176.870 0.003 0.000 1.111 126 L CA 1.430 56.271 54.840 0.002 0.000 0.773 126 L CB -0.921 41.138 42.059 0.001 0.000 0.906 126 L HN 0.386 nan 8.230 nan 0.000 0.439 127 D N 0.622 121.024 120.400 0.004 0.000 2.228 127 D HA -0.176 4.464 4.640 0.000 0.000 0.203 127 D C 1.775 178.079 176.300 0.006 0.000 0.988 127 D CA 1.250 55.253 54.000 0.005 0.000 0.864 127 D CB 0.147 40.952 40.800 0.007 0.000 0.928 127 D HN 0.274 nan 8.370 nan 0.000 0.469 128 R N -1.041 119.463 120.500 0.008 0.000 2.577 128 R HA 0.280 4.620 4.340 0.000 0.000 0.344 128 R C -0.788 175.516 176.300 0.007 0.000 1.037 128 R CA -0.167 55.939 56.100 0.010 0.000 1.102 128 R CB 1.769 32.079 30.300 0.017 0.000 1.313 128 R HN -0.092 nan 8.270 nan 0.000 0.561 129 V N 0.889 120.805 119.914 0.003 0.000 2.531 129 V HA 0.331 4.451 4.120 0.000 0.000 0.301 129 V C -0.990 175.103 176.094 -0.000 0.000 1.034 129 V CA -1.048 61.252 62.300 0.001 0.000 0.865 129 V CB 2.040 33.862 31.823 -0.001 0.000 0.995 129 V HN 0.144 nan 8.190 nan 0.000 0.424 130 N N 2.747 121.446 118.700 -0.001 0.000 2.295 130 N HA 0.740 5.481 4.740 0.000 0.000 0.293 130 N C -1.588 173.921 175.510 -0.002 0.000 1.040 130 N CA -0.312 52.737 53.050 -0.001 0.000 0.840 130 N CB 2.253 40.739 38.487 -0.002 0.000 1.468 130 N HN 0.393 nan 8.380 nan 0.000 0.478 131 V N 2.963 122.876 119.914 -0.002 0.000 2.531 131 V HA 0.517 4.637 4.120 0.000 0.000 0.301 131 V C -0.545 175.548 176.094 -0.002 0.000 1.034 131 V CA -0.729 61.570 62.300 -0.002 0.000 0.865 131 V CB 1.649 33.471 31.823 -0.002 0.000 0.995 131 V HN 0.589 nan 8.190 nan 0.000 0.424 132 K N 2.902 123.300 120.400 -0.002 0.000 2.316 132 K HA 0.898 5.218 4.320 0.000 0.000 0.251 132 K C -0.678 175.920 176.600 -0.004 0.000 0.934 132 K CA -0.618 55.667 56.287 -0.003 0.000 0.802 132 K CB 2.743 35.242 32.500 -0.002 0.000 1.171 132 K HN 0.778 nan 8.250 nan 0.000 0.426 133 A N 2.614 125.431 122.820 -0.005 0.000 2.355 133 A HA 0.670 4.990 4.320 0.000 0.000 0.317 133 A C -1.015 176.565 177.584 -0.008 0.000 1.094 133 A CA -0.742 51.291 52.037 -0.007 0.000 0.764 133 A CB 0.979 19.976 19.000 -0.005 0.000 1.230 133 A HN 0.505 nan 8.150 nan 0.000 0.448 134 K N 0.821 121.214 120.400 -0.010 0.000 2.508 134 K HA 0.581 4.901 4.320 0.000 0.000 0.260 134 K C -0.078 176.513 176.600 -0.015 0.000 0.949 134 K CA -0.373 55.907 56.287 -0.011 0.000 0.834 134 K CB 2.045 34.540 32.500 -0.009 0.000 1.365 134 K HN 0.932 nan 8.250 nan 0.000 0.437 135 T N -1.954 112.592 114.554 -0.015 0.000 2.852 135 T HA 0.267 4.617 4.350 0.000 0.000 0.281 135 T C 0.514 175.201 174.700 -0.023 0.000 0.993 135 T CA -0.296 61.793 62.100 -0.018 0.000 0.933 135 T CB 0.697 69.557 68.868 -0.012 0.000 1.187 135 T HN 0.447 nan 8.240 nan 0.000 0.559 136 N N 0.035 118.717 118.700 -0.029 0.000 2.328 136 N HA 0.140 4.880 4.740 0.000 0.000 0.247 136 N C -0.441 175.047 175.510 -0.037 0.000 1.165 136 N CA -0.192 52.832 53.050 -0.043 0.000 0.873 136 N CB -0.314 38.129 38.487 -0.072 0.000 1.125 136 N HN 0.629 nan 8.380 nan 0.000 0.513 137 E N 0.945 121.130 120.200 -0.024 0.000 2.403 137 E HA -0.297 4.053 4.350 0.000 0.000 0.241 137 E C -0.498 176.092 176.600 -0.018 0.000 1.201 137 E CA 0.548 56.938 56.400 -0.018 0.000 0.721 137 E CB -1.153 28.537 29.700 -0.018 0.000 1.245 137 E HN 0.529 nan 8.360 nan 0.000 0.392 138 K N -1.769 118.621 120.400 -0.017 0.000 3.130 138 K HA -0.225 4.096 4.320 0.000 0.000 0.282 138 K C 0.180 176.767 176.600 -0.022 0.000 1.145 138 K CA 1.016 57.296 56.287 -0.012 0.000 0.831 138 K CB -1.273 31.225 32.500 -0.002 0.000 1.226 138 K HN 0.273 nan 8.250 nan 0.000 0.478 139 L N 0.651 121.849 121.223 -0.041 0.000 2.307 139 L HA 0.439 4.779 4.340 0.000 0.000 0.282 139 L C 1.310 178.121 176.870 -0.099 0.000 1.051 139 L CA 0.648 55.454 54.840 -0.056 0.000 0.804 139 L CB 1.551 43.576 42.059 -0.057 0.000 1.197 139 L HN 0.384 nan 8.230 nan 0.000 0.431 140 G N 1.940 110.691 108.800 -0.082 0.000 2.692 140 G HA2 -0.384 3.576 3.960 0.000 0.000 0.248 140 G HA3 -0.384 3.576 3.960 0.000 0.000 0.248 140 G C 0.235 175.079 174.900 -0.093 0.000 1.340 140 G CA 0.655 45.686 45.100 -0.116 0.000 0.896 140 G HN 0.866 nan 8.290 nan 0.000 0.570 141 Y N -1.248 119.067 120.300 0.025 0.000 2.207 141 Y HA 0.121 4.671 4.550 -0.000 0.000 0.287 141 Y C 2.759 178.675 175.900 0.027 0.000 1.156 141 Y CA 1.780 59.896 58.100 0.027 0.000 1.182 141 Y CB -0.732 37.745 38.460 0.029 0.000 0.979 141 Y HN 0.383 nan 8.280 nan 0.000 0.521 142 L N 0.740 121.827 121.223 -0.226 0.000 2.017 142 L HA -0.085 4.255 4.340 0.000 0.000 0.208 142 L C 2.862 179.713 176.870 -0.032 0.000 1.073 142 L CA 1.357 56.153 54.840 -0.073 0.000 0.745 142 L CB -1.198 40.754 42.059 -0.179 0.000 0.894 142 L HN 0.499 nan 8.230 nan 0.000 0.432 143 G N -0.126 108.632 108.800 -0.069 0.000 2.432 143 G HA2 -0.225 3.735 3.960 0.000 0.000 0.219 143 G HA3 -0.225 3.735 3.960 0.000 0.000 0.219 143 G C 1.659 176.565 174.900 0.010 0.000 1.135 143 G CA 0.324 45.407 45.100 -0.029 0.000 0.767 143 G HN 0.322 nan 8.290 nan 0.000 0.550 144 R N 0.060 120.579 120.500 0.032 0.000 2.310 144 R HA 0.216 4.556 4.340 0.000 0.000 0.202 144 R C 1.559 177.905 176.300 0.076 0.000 0.933 144 R CA 0.395 56.529 56.100 0.055 0.000 1.054 144 R CB 0.105 30.445 30.300 0.067 0.000 0.985 144 R HN 0.343 nan 8.270 nan 0.000 0.489 145 G N 1.840 110.688 108.800 0.081 0.000 2.198 145 G HA2 -0.294 3.667 3.960 0.000 0.000 0.257 145 G HA3 -0.294 3.667 3.960 0.000 0.000 0.257 145 G C 0.346 175.319 174.900 0.121 0.000 1.042 145 G CA 0.382 45.543 45.100 0.101 0.000 0.791 145 G HN 0.468 nan 8.290 nan 0.000 0.502 146 E N -0.763 119.521 120.200 0.140 0.000 2.400 146 E HA 0.380 4.730 4.350 0.000 0.000 0.195 146 E C 1.460 178.142 176.600 0.138 0.000 1.012 146 E CA 0.530 57.013 56.400 0.137 0.000 0.875 146 E CB 0.574 30.365 29.700 0.151 0.000 0.859 146 E HN 0.727 nan 8.360 nan 0.000 0.498 147 G N 0.403 109.312 108.800 0.181 0.000 2.649 147 G HA2 0.616 4.576 3.960 0.000 0.000 0.290 147 G HA3 0.616 4.576 3.960 0.000 0.000 0.290 147 G C -1.554 173.420 174.900 0.125 0.000 1.426 147 G CA -0.781 44.413 45.100 0.158 0.000 0.794 147 G HN -0.023 nan 8.290 nan 0.000 0.483 148 I N 0.385 121.006 120.570 0.085 0.000 2.533 148 I HA 0.392 4.562 4.170 0.000 0.000 0.290 148 I C -0.477 175.651 176.117 0.018 0.000 1.056 148 I CA -0.618 60.703 61.300 0.035 0.000 1.057 148 I CB 2.474 40.466 38.000 -0.014 0.000 1.240 148 I HN 0.602 nan 8.210 nan 0.000 0.423 149 E N 5.116 125.317 120.200 0.003 0.000 2.191 149 E HA 0.787 5.137 4.350 0.000 0.000 0.274 149 E C -1.410 175.148 176.600 -0.071 0.000 0.948 149 E CA -0.664 55.701 56.400 -0.058 0.000 0.802 149 E CB 2.031 31.741 29.700 0.017 0.000 1.137 149 E HN 0.712 nan 8.360 nan 0.000 0.397 150 A N 3.856 126.597 122.820 -0.133 0.000 2.386 150 A HA 0.493 4.814 4.320 0.000 0.000 0.311 150 A C -1.104 176.447 177.584 -0.055 0.000 1.068 150 A CA -0.663 51.330 52.037 -0.073 0.000 0.743 150 A CB 1.594 20.559 19.000 -0.058 0.000 1.258 150 A HN 0.693 nan 8.150 nan 0.000 0.429 151 Q N -0.120 119.688 119.800 0.013 0.000 2.394 151 Q HA 0.746 5.087 4.340 0.000 0.000 0.273 151 Q C -0.724 175.302 176.000 0.043 0.000 1.089 151 Q CA -0.774 55.068 55.803 0.064 0.000 0.812 151 Q CB 2.619 31.409 28.738 0.087 0.000 1.353 151 Q HN 1.072 nan 8.270 nan 0.000 0.438 152 A N 0.802 123.653 122.820 0.053 0.000 2.572 152 A HA 0.917 5.237 4.320 0.000 0.000 0.295 152 A C -1.731 175.873 177.584 0.032 0.000 1.072 152 A CA -0.496 51.561 52.037 0.033 0.000 0.691 152 A CB 1.821 20.836 19.000 0.026 0.000 1.291 152 A HN 0.685 nan 8.150 nan 0.000 0.404 153 A N 0.273 123.104 122.820 0.019 0.000 2.393 153 A HA 0.913 5.233 4.320 0.000 0.000 0.306 153 A C -0.344 177.243 177.584 0.005 0.000 1.050 153 A CA 0.071 52.116 52.037 0.014 0.000 0.724 153 A CB 1.352 20.359 19.000 0.012 0.000 1.248 153 A HN 2.483 nan 8.150 nan 0.000 0.424 154 A N 1.586 124.407 122.820 0.002 0.000 2.374 154 A HA 0.701 5.021 4.320 0.000 0.000 0.305 154 A C -1.319 176.269 177.584 0.007 0.000 1.053 154 A CA -0.415 51.620 52.037 -0.003 0.000 0.726 154 A CB 1.162 20.148 19.000 -0.023 0.000 1.229 154 A HN 1.628 nan 8.150 nan 0.000 0.431 155 L N 3.774 125.013 121.223 0.027 0.000 2.296 155 L HA 0.799 5.139 4.340 0.000 0.000 0.286 155 L C -0.250 176.682 176.870 0.104 0.000 1.023 155 L CA -0.310 54.571 54.840 0.069 0.000 0.812 155 L CB 1.710 43.812 42.059 0.071 0.000 1.223 155 L HN 0.958 nan 8.230 nan 0.000 0.421 156 V N 3.234 123.224 119.914 0.127 0.000 3.126 156 V HA 0.871 4.991 4.120 0.000 0.000 0.314 156 V C -1.351 174.869 176.094 0.210 0.000 1.138 156 V CA -0.776 61.606 62.300 0.136 0.000 1.034 156 V CB 1.904 33.741 31.823 0.023 0.000 1.075 156 V HN 0.662 nan 8.190 nan 0.000 0.442 157 V N 1.625 121.634 119.914 0.159 0.000 2.841 157 V HA 0.719 4.839 4.120 0.000 0.000 0.310 157 V C -0.193 175.934 176.094 0.056 0.000 1.090 157 V CA -0.566 61.705 62.300 -0.049 0.000 0.930 157 V CB 1.995 33.522 31.823 -0.494 0.000 1.014 157 V HN 1.285 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.475 120.500 -0.041 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.940 56.100 -0.267 0.000 0.921 158 R CB 0.000 30.049 30.300 -0.419 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535