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 3mkb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFTGVERSTI GAIAKILAST PEAYGAEALA RLFATHPGAK SYFDYADYSA DATA SEQUENCE AGAKVQLHGG KVIRAVVSAA EHDDDLHAHL MVLAVTHGKK LLVDPSNFPM DATA SEQUENCE LSECILVTLA THLAEFSPAT HCAVDKLLSA ISSELSSKYR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.271 177.584 -0.521 0.000 1.274 1 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 1 A CB 0.000 18.650 19.000 -0.584 0.000 0.831 2 F N 2.891 122.837 119.950 -0.007 0.000 2.308 2 F HA 0.441 4.962 4.527 -0.011 0.000 0.370 2 F C 1.204 176.997 175.800 -0.011 0.000 1.100 2 F CA -0.004 57.991 58.000 -0.009 0.000 1.108 2 F CB 1.435 40.431 39.000 -0.007 0.000 1.293 2 F HN 0.174 nan 8.300 nan 0.000 0.478 3 T N -0.434 114.203 114.554 0.138 0.000 2.906 3 T HA 0.113 4.455 4.350 -0.012 0.000 0.320 3 T C 1.515 176.265 174.700 0.083 0.000 1.088 3 T CA -0.099 62.049 62.100 0.081 0.000 1.120 3 T CB 1.438 70.333 68.868 0.046 0.000 1.000 3 T HN 0.734 nan 8.240 nan 0.000 0.550 4 G N 1.140 109.968 108.800 0.048 0.000 2.503 4 G HA2 -0.197 3.756 3.960 -0.012 0.000 0.221 4 G HA3 -0.197 3.756 3.960 -0.012 0.000 0.221 4 G C 1.416 176.329 174.900 0.021 0.000 1.131 4 G CA 0.930 46.047 45.100 0.029 0.000 0.756 4 G HN 0.706 nan 8.290 nan 0.000 0.572 5 V N 0.334 120.262 119.914 0.022 0.000 2.453 5 V HA -0.107 4.006 4.120 -0.012 0.000 0.247 5 V C 2.627 178.731 176.094 0.018 0.000 1.048 5 V CA 2.085 64.393 62.300 0.013 0.000 1.049 5 V CB -0.328 31.500 31.823 0.009 0.000 0.672 5 V HN 0.469 nan 8.190 nan 0.000 0.457 6 E N -0.033 120.194 120.200 0.045 0.000 2.072 6 E HA -0.184 4.159 4.350 -0.012 0.000 0.191 6 E C 2.460 179.065 176.600 0.009 0.000 0.985 6 E CA 1.002 57.438 56.400 0.061 0.000 0.801 6 E CB -0.130 29.669 29.700 0.165 0.000 0.750 6 E HN 0.539 nan 8.360 nan 0.000 0.452 7 R N 0.402 120.903 120.500 0.000 0.000 2.091 7 R HA -0.124 4.209 4.340 -0.012 0.000 0.238 7 R C 2.611 178.869 176.300 -0.070 0.000 1.136 7 R CA 1.421 57.475 56.100 -0.077 0.000 0.959 7 R CB -0.476 29.796 30.300 -0.048 0.000 0.856 7 R HN 0.027 nan 8.270 nan 0.000 0.437 8 S N -0.192 115.487 115.700 -0.036 0.000 2.359 8 S HA -0.170 4.293 4.470 -0.012 0.000 0.224 8 S C 1.900 176.480 174.600 -0.034 0.000 1.035 8 S CA 1.955 60.136 58.200 -0.032 0.000 1.018 8 S CB -0.289 62.900 63.200 -0.018 0.000 0.876 8 S HN 0.322 nan 8.310 nan 0.000 0.448 9 T N 2.094 116.633 114.554 -0.026 0.000 2.777 9 T HA 0.054 4.397 4.350 -0.012 0.000 0.266 9 T C 1.713 176.395 174.700 -0.031 0.000 1.040 9 T CA 1.449 63.537 62.100 -0.020 0.000 1.141 9 T CB -0.360 68.501 68.868 -0.010 0.000 0.868 9 T HN 0.392 nan 8.240 nan 0.000 0.444 10 I N 1.044 121.579 120.570 -0.058 0.000 2.127 10 I HA -0.138 4.025 4.170 -0.012 0.000 0.241 10 I C 2.869 178.936 176.117 -0.085 0.000 1.075 10 I CA 1.363 62.611 61.300 -0.087 0.000 1.334 10 I CB -0.833 37.059 38.000 -0.180 0.000 1.040 10 I HN 0.310 nan 8.210 nan 0.000 0.405 11 G N 0.546 109.293 108.800 -0.089 0.000 2.574 11 G HA2 -0.364 3.589 3.960 -0.012 0.000 0.220 11 G HA3 -0.364 3.589 3.960 -0.012 0.000 0.220 11 G C 1.811 176.678 174.900 -0.054 0.000 1.173 11 G CA 1.197 46.252 45.100 -0.075 0.000 0.772 11 G HN 0.529 nan 8.290 nan 0.000 0.585 12 A N 0.787 123.582 122.820 -0.040 0.000 1.877 12 A HA 0.005 4.318 4.320 -0.012 0.000 0.216 12 A C 2.400 179.964 177.584 -0.033 0.000 1.186 12 A CA 1.622 53.642 52.037 -0.027 0.000 0.620 12 A CB -0.337 18.655 19.000 -0.013 0.000 0.822 12 A HN 0.303 nan 8.150 nan 0.000 0.443 13 I N 0.174 120.724 120.570 -0.034 0.000 2.151 13 I HA -0.314 3.849 4.170 -0.012 0.000 0.243 13 I C 2.976 179.040 176.117 -0.089 0.000 1.080 13 I CA 1.663 62.931 61.300 -0.053 0.000 1.339 13 I CB -1.710 36.274 38.000 -0.027 0.000 1.039 13 I HN 0.382 nan 8.210 nan 0.000 0.409 14 A N 0.707 123.482 122.820 -0.076 0.000 1.917 14 A HA -0.245 4.068 4.320 -0.012 0.000 0.219 14 A C 2.231 179.777 177.584 -0.063 0.000 1.182 14 A CA 1.871 53.863 52.037 -0.075 0.000 0.633 14 A CB -0.462 18.496 19.000 -0.070 0.000 0.819 14 A HN 0.230 nan 8.150 nan 0.000 0.448 15 K N -0.157 120.213 120.400 -0.051 0.000 2.097 15 K HA -0.080 4.233 4.320 -0.012 0.000 0.205 15 K C 1.746 178.330 176.600 -0.027 0.000 1.050 15 K CA 1.378 57.646 56.287 -0.032 0.000 0.938 15 K CB -0.766 31.719 32.500 -0.025 0.000 0.718 15 K HN 0.769 nan 8.250 nan 0.000 0.442 16 I N -1.661 118.881 120.570 -0.047 0.000 2.406 16 I HA -0.111 4.052 4.170 -0.012 0.000 0.249 16 I C 1.641 177.721 176.117 -0.061 0.000 1.122 16 I CA 1.182 62.461 61.300 -0.035 0.000 1.431 16 I CB -0.200 37.781 38.000 -0.030 0.000 1.087 16 I HN -0.037 nan 8.210 nan 0.000 0.424 17 L N 1.241 122.348 121.223 -0.194 0.000 2.042 17 L HA -0.188 4.145 4.340 -0.012 0.000 0.210 17 L C 2.942 179.817 176.870 0.008 0.000 1.076 17 L CA 1.544 56.254 54.840 -0.218 0.000 0.749 17 L CB -0.980 40.945 42.059 -0.225 0.000 0.893 17 L HN 0.443 nan 8.230 nan 0.000 0.432 18 A N -0.832 121.984 122.820 -0.006 0.000 1.978 18 A HA -0.213 4.100 4.320 -0.012 0.000 0.220 18 A C 2.474 180.082 177.584 0.040 0.000 1.170 18 A CA 2.121 54.169 52.037 0.017 0.000 0.636 18 A CB -0.553 18.448 19.000 0.001 0.000 0.810 18 A HN 0.409 nan 8.150 nan 0.000 0.448 19 S N -0.935 114.799 115.700 0.056 0.000 2.402 19 S HA -0.036 4.427 4.470 -0.012 0.000 0.229 19 S C 1.059 175.696 174.600 0.061 0.000 1.021 19 S CA 1.503 59.737 58.200 0.057 0.000 0.974 19 S CB -0.191 63.047 63.200 0.063 0.000 0.800 19 S HN 0.907 nan 8.310 nan 0.000 0.484 20 T N -1.340 113.286 114.554 0.121 0.000 3.446 20 T HA 0.312 4.655 4.350 -0.012 0.000 0.289 20 T C -2.473 172.333 174.700 0.177 0.000 1.203 20 T CA -1.274 60.857 62.100 0.053 0.000 1.645 20 T CB 1.599 70.397 68.868 -0.118 0.000 0.841 20 T HN -0.045 nan 8.240 nan 0.000 0.617 21 P HA -0.032 nan 4.420 nan 0.000 0.216 21 P C 1.268 178.603 177.300 0.059 0.000 1.153 21 P CA 1.047 64.212 63.100 0.110 0.000 0.844 21 P CB 0.430 32.164 31.700 0.057 0.000 0.787 22 E N 0.018 120.225 120.200 0.012 0.000 2.072 22 E HA -0.106 4.237 4.350 -0.012 0.000 0.191 22 E C 2.236 178.804 176.600 -0.053 0.000 0.985 22 E CA 1.180 57.571 56.400 -0.016 0.000 0.801 22 E CB -0.471 29.216 29.700 -0.020 0.000 0.750 22 E HN 0.166 nan 8.360 nan 0.000 0.452 23 A N 0.729 123.478 122.820 -0.119 0.000 1.877 23 A HA -0.195 4.118 4.320 -0.012 0.000 0.216 23 A C 1.916 179.346 177.584 -0.256 0.000 1.186 23 A CA 1.306 53.209 52.037 -0.225 0.000 0.620 23 A CB -0.931 17.848 19.000 -0.367 0.000 0.822 23 A HN 0.277 nan 8.150 nan 0.000 0.443 24 Y N -0.070 120.152 120.300 -0.130 0.000 2.145 24 Y HA -0.111 4.432 4.550 -0.011 0.000 0.286 24 Y C 2.848 178.694 175.900 -0.090 0.000 1.145 24 Y CA 0.997 59.015 58.100 -0.138 0.000 1.148 24 Y CB -0.653 37.724 38.460 -0.139 0.000 0.981 24 Y HN 0.369 nan 8.280 nan 0.000 0.507 25 G N -0.408 108.437 108.800 0.074 0.000 2.433 25 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.216 25 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.216 25 G C 1.889 176.774 174.900 -0.026 0.000 1.186 25 G CA 0.982 46.083 45.100 0.002 0.000 0.779 25 G HN 0.464 nan 8.290 nan 0.000 0.543 26 A N 0.682 123.489 122.820 -0.022 0.000 1.940 26 A HA -0.066 4.247 4.320 -0.012 0.000 0.219 26 A C 2.171 179.750 177.584 -0.008 0.000 1.176 26 A CA 2.123 54.152 52.037 -0.013 0.000 0.631 26 A CB -0.456 18.532 19.000 -0.020 0.000 0.814 26 A HN 0.525 nan 8.150 nan 0.000 0.446 27 E N -0.243 119.952 120.200 -0.009 0.000 2.072 27 E HA -0.052 4.291 4.350 -0.012 0.000 0.191 27 E C 2.089 178.687 176.600 -0.003 0.000 0.985 27 E CA 0.946 57.353 56.400 0.011 0.000 0.801 27 E CB -0.260 29.463 29.700 0.039 0.000 0.750 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 A N 0.938 123.751 122.820 -0.013 0.000 1.898 28 A HA -0.109 4.204 4.320 -0.012 0.000 0.216 28 A C 2.176 179.688 177.584 -0.121 0.000 1.181 28 A CA 1.008 53.021 52.037 -0.040 0.000 0.620 28 A CB -0.592 18.391 19.000 -0.028 0.000 0.819 28 A HN 0.313 nan 8.150 nan 0.000 0.442 29 L N -0.781 120.340 121.223 -0.172 0.000 2.093 29 L HA -0.150 4.183 4.340 -0.012 0.000 0.208 29 L C 3.068 179.649 176.870 -0.481 0.000 1.085 29 L CA 0.910 55.503 54.840 -0.413 0.000 0.755 29 L CB -0.459 41.411 42.059 -0.315 0.000 0.904 29 L HN 0.428 nan 8.230 nan 0.000 0.435 30 A N 0.231 122.984 122.820 -0.112 0.000 1.902 30 A HA -0.214 4.099 4.320 -0.012 0.000 0.217 30 A C 2.376 179.975 177.584 0.026 0.000 1.181 30 A CA 1.489 53.569 52.037 0.071 0.000 0.623 30 A CB -0.453 18.607 19.000 0.101 0.000 0.818 30 A HN 0.326 nan 8.150 nan 0.000 0.443 31 R N -1.146 119.336 120.500 -0.029 0.000 2.080 31 R HA -0.162 4.171 4.340 -0.012 0.000 0.236 31 R C 2.128 178.409 176.300 -0.033 0.000 1.137 31 R CA 1.499 57.586 56.100 -0.022 0.000 0.943 31 R CB -0.832 29.456 30.300 -0.020 0.000 0.846 31 R HN 0.469 nan 8.270 nan 0.000 0.431 32 L N 0.601 121.758 121.223 -0.111 0.000 1.997 32 L HA -0.216 4.117 4.340 -0.012 0.000 0.216 32 L C 2.041 178.932 176.870 0.036 0.000 1.074 32 L CA 1.876 56.669 54.840 -0.078 0.000 0.763 32 L CB -0.559 41.331 42.059 -0.282 0.000 0.890 32 L HN 0.016 nan 8.230 nan 0.000 0.434 33 F N -0.338 119.672 119.950 0.101 0.000 2.186 33 F HA -0.039 4.482 4.527 -0.011 0.000 0.299 33 F C 2.494 178.303 175.800 0.015 0.000 1.090 33 F CA 0.836 58.877 58.000 0.067 0.000 1.307 33 F CB -1.669 37.391 39.000 0.100 0.000 1.019 33 F HN 0.206 nan 8.300 nan 0.000 0.489 34 A N -0.057 122.870 122.820 0.178 0.000 1.872 34 A HA -0.145 4.168 4.320 -0.012 0.000 0.214 34 A C 2.238 179.814 177.584 -0.013 0.000 1.187 34 A CA 2.237 54.317 52.037 0.073 0.000 0.614 34 A CB -1.308 17.724 19.000 0.054 0.000 0.826 34 A HN 0.397 nan 8.150 nan 0.000 0.442 35 T N -3.969 110.536 114.554 -0.082 0.000 3.067 35 T HA 0.117 4.460 4.350 -0.012 0.000 0.257 35 T C 0.273 174.632 174.700 -0.568 0.000 1.105 35 T CA 0.968 62.890 62.100 -0.297 0.000 1.104 35 T CB -0.328 68.321 68.868 -0.365 0.000 0.925 35 T HN 0.551 nan 8.240 nan 0.000 0.498 36 H N 0.878 119.985 119.070 0.062 0.000 2.538 36 H HA 0.350 4.899 4.556 -0.013 0.000 0.239 36 H C -2.452 172.943 175.328 0.110 0.000 1.401 36 H CA -1.654 54.436 56.048 0.071 0.000 1.499 36 H CB 1.479 31.279 29.762 0.064 0.000 1.624 36 H HN 0.095 nan 8.280 nan 0.000 0.524 37 P HA -0.109 nan 4.420 nan 0.000 0.228 37 P C 1.844 179.191 177.300 0.078 0.000 1.151 37 P CA 1.010 64.161 63.100 0.085 0.000 0.770 37 P CB 0.301 32.003 31.700 0.003 0.000 0.786 38 G N 0.482 109.351 108.800 0.115 0.000 2.443 38 G HA2 -0.208 3.745 3.960 -0.012 0.000 0.219 38 G HA3 -0.208 3.745 3.960 -0.012 0.000 0.219 38 G C 1.581 176.560 174.900 0.133 0.000 1.131 38 G CA 0.686 45.831 45.100 0.076 0.000 0.775 38 G HN 0.328 nan 8.290 nan 0.000 0.547 39 A N 0.807 123.796 122.820 0.281 0.000 2.067 39 A HA 0.059 4.372 4.320 -0.012 0.000 0.219 39 A C 2.204 180.159 177.584 0.618 0.000 1.158 39 A CA 1.492 53.831 52.037 0.504 0.000 0.661 39 A CB -0.261 19.058 19.000 0.533 0.000 0.801 39 A HN 0.373 nan 8.150 nan 0.000 0.452 40 K N 0.712 121.282 120.400 0.282 0.000 2.360 40 K HA -0.132 4.181 4.320 -0.012 0.000 0.201 40 K C 2.150 178.755 176.600 0.007 0.000 1.046 40 K CA 1.345 57.585 56.287 -0.078 0.000 0.940 40 K CB -0.222 31.908 32.500 -0.616 0.000 0.748 40 K HN 0.704 nan 8.250 nan 0.000 0.465 41 S N 0.219 115.874 115.700 -0.075 0.000 2.419 41 S HA -0.171 4.292 4.470 -0.012 0.000 0.233 41 S C 1.711 176.055 174.600 -0.426 0.000 1.016 41 S CA 0.790 58.829 58.200 -0.268 0.000 0.974 41 S CB -0.467 62.513 63.200 -0.366 0.000 0.786 41 S HN 0.306 nan 8.310 nan 0.000 0.492 42 Y N 0.843 120.972 120.300 -0.285 0.000 2.561 42 Y HA 0.359 4.902 4.550 -0.012 0.000 0.291 42 Y C 0.178 175.541 175.900 -0.894 0.000 1.141 42 Y CA -0.258 57.436 58.100 -0.677 0.000 1.303 42 Y CB -0.212 37.605 38.460 -1.071 0.000 1.015 42 Y HN 0.240 nan 8.280 nan 0.000 0.547 43 F N -0.349 119.512 119.950 -0.149 0.000 2.507 43 F HA 0.249 4.769 4.527 -0.012 0.000 0.328 43 F C -0.317 175.246 175.800 -0.396 0.000 1.136 43 F CA -1.611 56.097 58.000 -0.486 0.000 0.930 43 F CB 1.091 39.419 39.000 -1.120 0.000 1.166 43 F HN -0.301 nan 8.300 nan 0.000 0.436 44 D N 4.140 124.492 120.400 -0.080 0.000 2.563 44 D HA 0.132 4.765 4.640 -0.012 0.000 0.222 44 D C -0.910 175.485 176.300 0.158 0.000 1.145 44 D CA 0.271 54.294 54.000 0.038 0.000 1.001 44 D CB -0.348 40.481 40.800 0.048 0.000 1.049 44 D HN 0.441 nan 8.370 nan 0.000 0.515 45 Y N 0.067 120.282 120.300 -0.141 0.000 2.528 45 Y HA 0.508 5.051 4.550 -0.012 0.000 0.335 45 Y C 1.208 176.891 175.900 -0.362 0.000 1.093 45 Y CA -1.514 56.347 58.100 -0.400 0.000 1.134 45 Y CB 2.009 39.910 38.460 -0.932 0.000 1.253 45 Y HN 0.234 nan 8.280 nan 0.000 0.478 46 A N 0.329 123.087 122.820 -0.103 0.000 1.956 46 A HA -0.016 4.297 4.320 -0.012 0.000 0.212 46 A C 0.021 177.547 177.584 -0.096 0.000 1.188 46 A CA 0.856 52.857 52.037 -0.060 0.000 0.675 46 A CB 0.039 19.018 19.000 -0.034 0.000 0.845 46 A HN 0.660 nan 8.150 nan 0.000 0.455 47 D N -1.579 118.702 120.400 -0.198 0.000 2.481 47 D HA 0.440 5.073 4.640 -0.012 0.000 0.246 47 D C -0.752 175.434 176.300 -0.190 0.000 1.109 47 D CA -0.550 53.381 54.000 -0.115 0.000 0.845 47 D CB 0.649 41.399 40.800 -0.084 0.000 1.160 47 D HN 0.220 nan 8.370 nan 0.000 0.534 48 Y N 1.357 121.708 120.300 0.084 0.000 2.457 48 Y HA 0.115 4.658 4.550 -0.012 0.000 0.263 48 Y C 1.546 177.596 175.900 0.249 0.000 1.164 48 Y CA -0.280 57.905 58.100 0.141 0.000 1.274 48 Y CB 0.236 38.683 38.460 -0.022 0.000 1.097 48 Y HN 0.295 nan 8.280 nan 0.000 0.523 49 S N -0.076 115.767 115.700 0.238 0.000 2.655 49 S HA 0.432 4.895 4.470 -0.012 0.000 0.265 49 S C 1.621 176.288 174.600 0.112 0.000 1.240 49 S CA -0.211 58.088 58.200 0.165 0.000 0.986 49 S CB 1.458 64.716 63.200 0.097 0.000 0.985 49 S HN 0.248 nan 8.310 nan 0.000 0.562 50 A N 0.594 123.457 122.820 0.072 0.000 2.121 50 A HA 0.272 4.585 4.320 -0.012 0.000 0.218 50 A C 2.220 179.805 177.584 0.001 0.000 1.154 50 A CA 1.335 53.391 52.037 0.032 0.000 0.679 50 A CB -1.479 17.531 19.000 0.016 0.000 0.795 50 A HN 1.291 nan 8.150 nan 0.000 0.458 51 A N 0.040 122.861 122.820 0.001 0.000 2.014 51 A HA 0.326 4.639 4.320 -0.012 0.000 0.218 51 A C 1.623 179.180 177.584 -0.044 0.000 1.163 51 A CA 0.833 52.859 52.037 -0.018 0.000 0.652 51 A CB -1.079 17.915 19.000 -0.009 0.000 0.808 51 A HN 0.794 nan 8.150 nan 0.000 0.449 52 G N -0.993 107.772 108.800 -0.059 0.000 2.313 52 G HA2 0.384 4.337 3.960 -0.012 0.000 0.250 52 G HA3 0.384 4.337 3.960 -0.012 0.000 0.250 52 G C 1.067 175.867 174.900 -0.167 0.000 1.281 52 G CA 0.199 45.218 45.100 -0.135 0.000 0.917 52 G HN 0.634 nan 8.290 nan 0.000 0.501 53 A N 3.109 125.829 122.820 -0.167 0.000 1.892 53 A HA -0.125 4.188 4.320 -0.012 0.000 0.218 53 A C 2.295 179.763 177.584 -0.192 0.000 1.188 53 A CA 1.912 53.862 52.037 -0.144 0.000 0.631 53 A CB -0.247 18.686 19.000 -0.111 0.000 0.822 53 A HN 0.657 nan 8.150 nan 0.000 0.447 54 K N -0.746 119.441 120.400 -0.355 0.000 2.228 54 K HA 0.053 4.366 4.320 -0.012 0.000 0.202 54 K C 1.782 178.121 176.600 -0.435 0.000 1.051 54 K CA 0.926 56.943 56.287 -0.450 0.000 0.960 54 K CB -0.116 31.918 32.500 -0.777 0.000 0.743 54 K HN 0.313 nan 8.250 nan 0.000 0.458 55 V N 1.622 121.254 119.914 -0.471 0.000 2.358 55 V HA -0.269 3.844 4.120 -0.012 0.000 0.246 55 V C 2.149 178.239 176.094 -0.007 0.000 1.047 55 V CA 1.664 63.910 62.300 -0.090 0.000 1.035 55 V CB -0.447 31.387 31.823 0.017 0.000 0.658 55 V HN 0.344 nan 8.190 nan 0.000 0.452 56 Q N -0.710 119.058 119.800 -0.052 0.000 2.061 56 Q HA -0.248 4.085 4.340 -0.012 0.000 0.204 56 Q C 2.294 178.296 176.000 0.003 0.000 0.984 56 Q CA 1.930 57.717 55.803 -0.028 0.000 0.846 56 Q CB -0.366 28.346 28.738 -0.043 0.000 0.902 56 Q HN 0.517 nan 8.270 nan 0.000 0.421 57 L N 0.236 121.464 121.223 0.007 0.000 1.989 57 L HA -0.254 4.079 4.340 -0.012 0.000 0.211 57 L C 2.337 179.289 176.870 0.136 0.000 1.071 57 L CA 2.063 56.937 54.840 0.057 0.000 0.749 57 L CB -0.749 41.339 42.059 0.048 0.000 0.890 57 L HN 0.331 nan 8.230 nan 0.000 0.431 58 H N -1.303 117.815 119.070 0.079 0.000 2.353 58 H HA -0.113 4.436 4.556 -0.012 0.000 0.300 58 H C 1.939 177.328 175.328 0.102 0.000 1.090 58 H CA 1.071 57.203 56.048 0.141 0.000 1.327 58 H CB -0.005 29.899 29.762 0.236 0.000 1.383 58 H HN 0.518 nan 8.280 nan 0.000 0.508 59 G N -0.165 108.627 108.800 -0.013 0.000 2.446 59 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.217 59 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.217 59 G C 1.877 176.749 174.900 -0.046 0.000 1.168 59 G CA 0.760 45.811 45.100 -0.082 0.000 0.771 59 G HN 0.521 nan 8.290 nan 0.000 0.551 60 G N 0.763 109.562 108.800 -0.002 0.000 2.446 60 G HA2 -0.192 3.761 3.960 -0.012 0.000 0.217 60 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.217 60 G C 1.824 176.737 174.900 0.021 0.000 1.168 60 G CA 1.237 46.346 45.100 0.016 0.000 0.771 60 G HN 0.492 nan 8.290 nan 0.000 0.551 61 K N -0.032 120.392 120.400 0.040 0.000 2.032 61 K HA -0.067 4.246 4.320 -0.012 0.000 0.209 61 K C 2.582 179.202 176.600 0.033 0.000 1.048 61 K CA 1.257 57.584 56.287 0.067 0.000 0.927 61 K CB -0.488 32.100 32.500 0.147 0.000 0.712 61 K HN 0.199 nan 8.250 nan 0.000 0.441 62 V N 1.951 121.833 119.914 -0.052 0.000 2.252 62 V HA -0.293 3.820 4.120 -0.012 0.000 0.249 62 V C 2.261 178.342 176.094 -0.021 0.000 1.056 62 V CA 1.704 63.962 62.300 -0.069 0.000 1.022 62 V CB -0.418 31.295 31.823 -0.183 0.000 0.641 62 V HN 0.298 nan 8.190 nan 0.000 0.445 63 I N -0.508 120.052 120.570 -0.016 0.000 2.353 63 I HA -0.126 4.037 4.170 -0.012 0.000 0.248 63 I C 2.613 178.736 176.117 0.011 0.000 1.119 63 I CA 1.364 62.663 61.300 -0.002 0.000 1.417 63 I CB -1.223 36.789 38.000 0.019 0.000 1.078 63 I HN 0.305 nan 8.210 nan 0.000 0.421 64 R N 0.825 121.339 120.500 0.024 0.000 2.091 64 R HA -0.157 4.176 4.340 -0.012 0.000 0.238 64 R C 2.378 178.707 176.300 0.047 0.000 1.136 64 R CA 1.709 57.831 56.100 0.035 0.000 0.959 64 R CB -0.344 29.981 30.300 0.042 0.000 0.856 64 R HN 0.366 nan 8.270 nan 0.000 0.437 65 A N 0.359 123.209 122.820 0.050 0.000 1.930 65 A HA -0.090 4.223 4.320 -0.012 0.000 0.217 65 A C 2.309 179.935 177.584 0.070 0.000 1.175 65 A CA 1.199 53.278 52.037 0.070 0.000 0.627 65 A CB -0.402 18.630 19.000 0.053 0.000 0.815 65 A HN 0.125 nan 8.150 nan 0.000 0.443 66 V N -0.294 119.640 119.914 0.033 0.000 2.343 66 V HA -0.234 3.879 4.120 -0.012 0.000 0.247 66 V C 2.576 178.677 176.094 0.011 0.000 1.051 66 V CA 1.951 64.262 62.300 0.019 0.000 1.036 66 V CB -0.737 31.083 31.823 -0.004 0.000 0.654 66 V HN 0.377 nan 8.190 nan 0.000 0.451 67 V N -0.242 119.676 119.914 0.007 0.000 2.287 67 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 67 V C 2.581 178.679 176.094 0.007 0.000 1.053 67 V CA 2.463 64.759 62.300 -0.006 0.000 1.027 67 V CB -0.758 31.062 31.823 -0.005 0.000 0.646 67 V HN 0.559 nan 8.190 nan 0.000 0.447 68 S N 0.000 115.733 115.700 0.055 0.000 2.370 68 S HA -0.219 4.244 4.470 -0.012 0.000 0.226 68 S C 2.236 176.845 174.600 0.016 0.000 1.033 68 S CA 1.471 59.724 58.200 0.088 0.000 1.011 68 S CB -0.593 62.723 63.200 0.193 0.000 0.852 68 S HN 0.667 nan 8.310 nan 0.000 0.457 69 A N 1.658 124.518 122.820 0.068 0.000 1.917 69 A HA -0.066 4.247 4.320 -0.012 0.000 0.219 69 A C 2.368 179.932 177.584 -0.033 0.000 1.182 69 A CA 1.963 54.021 52.037 0.035 0.000 0.633 69 A CB -1.186 17.874 19.000 0.100 0.000 0.819 69 A HN 0.553 nan 8.150 nan 0.000 0.448 70 A N -0.048 122.738 122.820 -0.056 0.000 1.940 70 A HA -0.171 4.142 4.320 -0.012 0.000 0.219 70 A C 1.691 179.189 177.584 -0.142 0.000 1.176 70 A CA 1.548 53.514 52.037 -0.119 0.000 0.631 70 A CB -0.508 18.431 19.000 -0.102 0.000 0.814 70 A HN 0.681 nan 8.150 nan 0.000 0.446 71 E N -0.802 119.323 120.200 -0.126 0.000 2.463 71 E HA 0.013 4.355 4.350 -0.012 0.000 0.191 71 E C -0.238 176.105 176.600 -0.428 0.000 1.083 71 E CA 0.131 56.401 56.400 -0.218 0.000 0.872 71 E CB -0.041 29.547 29.700 -0.186 0.000 0.966 71 E HN 0.703 nan 8.360 nan 0.000 0.491 72 H N -0.127 118.797 119.070 -0.243 0.000 2.767 72 H HA 0.077 4.626 4.556 -0.012 0.000 0.235 72 H C 0.144 175.406 175.328 -0.110 0.000 1.256 72 H CA -0.243 55.670 56.048 -0.225 0.000 0.957 72 H CB 0.580 30.061 29.762 -0.468 0.000 2.117 72 H HN 0.074 nan 8.280 nan 0.000 0.602 73 D N 0.545 120.909 120.400 -0.059 0.000 2.221 73 D HA -0.103 4.530 4.640 -0.012 0.000 0.204 73 D C 0.816 177.186 176.300 0.117 0.000 0.982 73 D CA 1.231 55.199 54.000 -0.054 0.000 0.857 73 D CB 0.320 40.975 40.800 -0.241 0.000 0.934 73 D HN 0.427 nan 8.370 nan 0.000 0.475 74 D N -0.719 119.735 120.400 0.089 0.000 2.402 74 D HA 0.011 4.644 4.640 -0.012 0.000 0.216 74 D C 0.371 176.740 176.300 0.115 0.000 1.128 74 D CA 0.118 54.185 54.000 0.113 0.000 0.833 74 D CB 0.777 41.620 40.800 0.073 0.000 0.971 74 D HN 0.128 nan 8.370 nan 0.000 0.503 75 D N -0.346 120.140 120.400 0.142 0.000 2.516 75 D HA 0.103 4.736 4.640 -0.012 0.000 0.241 75 D C 1.897 178.313 176.300 0.194 0.000 1.246 75 D CA -0.077 54.023 54.000 0.168 0.000 0.808 75 D CB 0.370 41.282 40.800 0.187 0.000 1.147 75 D HN -0.058 nan 8.370 nan 0.000 0.527 76 L N 0.240 121.580 121.223 0.194 0.000 2.089 76 L HA -0.215 4.118 4.340 -0.012 0.000 0.213 76 L C 2.186 179.158 176.870 0.169 0.000 1.079 76 L CA 1.368 56.325 54.840 0.195 0.000 0.758 76 L CB -0.498 41.672 42.059 0.185 0.000 0.891 76 L HN 0.285 nan 8.230 nan 0.000 0.433 77 H N -0.076 119.036 119.070 0.070 0.000 2.319 77 H HA -0.157 4.392 4.556 -0.011 0.000 0.299 77 H C 2.098 177.439 175.328 0.021 0.000 1.092 77 H CA 1.820 57.890 56.048 0.036 0.000 1.302 77 H CB 0.073 29.853 29.762 0.031 0.000 1.373 77 H HN 0.296 nan 8.280 nan 0.000 0.497 78 A N -0.856 121.958 122.820 -0.010 0.000 1.930 78 A HA -0.125 4.188 4.320 -0.012 0.000 0.215 78 A C 2.234 179.769 177.584 -0.081 0.000 1.176 78 A CA 1.547 53.537 52.037 -0.079 0.000 0.632 78 A CB -0.866 18.147 19.000 0.021 0.000 0.819 78 A HN 0.706 nan 8.150 nan 0.000 0.445 79 H N -0.237 118.763 119.070 -0.117 0.000 2.423 79 H HA 0.100 4.649 4.556 -0.012 0.000 0.297 79 H C 1.333 176.538 175.328 -0.205 0.000 1.075 79 H CA 1.671 57.575 56.048 -0.240 0.000 1.342 79 H CB -0.159 29.351 29.762 -0.419 0.000 1.395 79 H HN 0.341 nan 8.280 nan 0.000 0.530 80 L N 0.080 121.120 121.223 -0.305 0.000 2.592 80 L HA 0.080 4.413 4.340 -0.012 0.000 0.227 80 L C 2.223 178.951 176.870 -0.236 0.000 1.127 80 L CA 0.213 54.874 54.840 -0.298 0.000 0.884 80 L CB -0.162 41.822 42.059 -0.124 0.000 1.065 80 L HN 0.405 nan 8.230 nan 0.000 0.457 81 M N -0.338 119.119 119.600 -0.238 0.000 2.117 81 M HA -0.173 4.300 4.480 -0.012 0.000 0.262 81 M C 2.022 178.230 176.300 -0.153 0.000 1.065 81 M CA 1.817 56.996 55.300 -0.201 0.000 1.114 81 M CB -0.013 32.456 32.600 -0.218 0.000 1.361 81 M HN 0.026 nan 8.290 nan 0.000 0.408 82 V N 0.861 120.679 119.914 -0.160 0.000 2.282 82 V HA -0.280 3.833 4.120 -0.012 0.000 0.249 82 V C 2.444 178.489 176.094 -0.081 0.000 1.057 82 V CA 1.589 63.819 62.300 -0.116 0.000 1.032 82 V CB -0.771 30.980 31.823 -0.120 0.000 0.645 82 V HN 0.515 nan 8.190 nan 0.000 0.447 83 L N 0.022 121.190 121.223 -0.090 0.000 2.109 83 L HA 0.060 4.393 4.340 -0.012 0.000 0.207 83 L C 2.515 179.410 176.870 0.041 0.000 1.086 83 L CA 2.082 56.926 54.840 0.006 0.000 0.760 83 L CB -1.378 40.662 42.059 -0.032 0.000 0.910 83 L HN 0.282 nan 8.230 nan 0.000 0.437 84 A N -1.158 121.627 122.820 -0.058 0.000 1.908 84 A HA -0.176 4.137 4.320 -0.012 0.000 0.218 84 A C 2.346 179.879 177.584 -0.086 0.000 1.181 84 A CA 2.045 54.042 52.037 -0.066 0.000 0.627 84 A CB -0.908 18.042 19.000 -0.084 0.000 0.818 84 A HN 0.237 nan 8.150 nan 0.000 0.445 85 V N -0.403 119.458 119.914 -0.088 0.000 2.358 85 V HA -0.215 3.898 4.120 -0.012 0.000 0.246 85 V C 2.749 178.780 176.094 -0.104 0.000 1.047 85 V CA 2.448 64.684 62.300 -0.106 0.000 1.035 85 V CB -1.193 30.578 31.823 -0.087 0.000 0.658 85 V HN 0.618 nan 8.190 nan 0.000 0.452 86 T N -1.121 113.394 114.554 -0.065 0.000 2.708 86 T HA -0.212 4.131 4.350 -0.012 0.000 0.266 86 T C 1.816 176.425 174.700 -0.151 0.000 1.037 86 T CA 2.048 64.090 62.100 -0.097 0.000 1.146 86 T CB -0.314 68.506 68.868 -0.081 0.000 0.865 86 T HN 0.587 nan 8.240 nan 0.000 0.435 87 H N 0.044 119.094 119.070 -0.033 0.000 2.395 87 H HA 0.168 4.717 4.556 -0.011 0.000 0.299 87 H C 2.479 177.744 175.328 -0.104 0.000 1.070 87 H CA 1.350 57.430 56.048 0.053 0.000 1.356 87 H CB -0.460 29.476 29.762 0.289 0.000 1.401 87 H HN 0.393 nan 8.280 nan 0.000 0.524 88 G N -0.121 108.469 108.800 -0.351 0.000 2.453 88 G HA2 -0.113 3.840 3.960 -0.012 0.000 0.215 88 G HA3 -0.113 3.840 3.960 -0.012 0.000 0.215 88 G C 1.476 175.995 174.900 -0.636 0.000 1.147 88 G CA 0.321 44.680 45.100 -1.236 0.000 0.802 88 G HN 0.176 nan 8.290 nan 0.000 0.535 89 K N -0.168 120.047 120.400 -0.309 0.000 2.387 89 K HA 0.201 4.514 4.320 -0.012 0.000 0.197 89 K C 1.995 178.533 176.600 -0.105 0.000 1.127 89 K CA 0.369 56.553 56.287 -0.171 0.000 0.950 89 K CB 0.364 32.786 32.500 -0.130 0.000 1.017 89 K HN 0.317 nan 8.250 nan 0.000 0.519 90 K N 1.161 121.496 120.400 -0.108 0.000 2.108 90 K HA 0.125 4.438 4.320 -0.012 0.000 0.204 90 K C 2.026 178.581 176.600 -0.074 0.000 1.036 90 K CA 0.387 56.624 56.287 -0.082 0.000 0.965 90 K CB 0.117 32.565 32.500 -0.087 0.000 0.804 90 K HN -0.114 nan 8.250 nan 0.000 0.454 91 L N 1.223 122.383 121.223 -0.106 0.000 2.240 91 L HA 0.082 4.415 4.340 -0.012 0.000 0.211 91 L C 0.587 177.461 176.870 0.006 0.000 1.106 91 L CA 0.337 55.124 54.840 -0.089 0.000 0.793 91 L CB -0.296 41.642 42.059 -0.203 0.000 0.927 91 L HN 0.260 nan 8.230 nan 0.000 0.446 92 L N -0.243 120.998 121.223 0.031 0.000 3.597 92 L HA -0.189 4.144 4.340 -0.012 0.000 0.440 92 L C -0.297 176.728 176.870 0.257 0.000 1.277 92 L CA -0.416 54.515 54.840 0.151 0.000 0.852 92 L CB -1.942 40.191 42.059 0.124 0.000 1.708 92 L HN -0.056 nan 8.230 nan 0.000 0.885 93 V N 0.205 120.241 119.914 0.204 0.000 2.555 93 V HA 0.068 4.181 4.120 -0.012 0.000 0.286 93 V C 1.007 177.147 176.094 0.076 0.000 1.044 93 V CA -0.087 62.141 62.300 -0.120 0.000 1.026 93 V CB 1.386 33.009 31.823 -0.333 0.000 0.981 93 V HN 0.279 nan 8.190 nan 0.000 0.480 94 D N 7.214 127.658 120.400 0.073 0.000 2.450 94 D HA 0.057 4.690 4.640 -0.012 0.000 0.247 94 D C -1.553 174.618 176.300 -0.214 0.000 1.162 94 D CA -1.359 52.638 54.000 -0.004 0.000 0.879 94 D CB 1.920 42.769 40.800 0.080 0.000 1.163 94 D HN 0.248 nan 8.370 nan 0.000 0.472 95 P HA -0.096 nan 4.420 nan 0.000 0.219 95 P C 1.286 178.527 177.300 -0.099 0.000 1.146 95 P CA 0.718 63.729 63.100 -0.147 0.000 0.808 95 P CB 0.188 31.734 31.700 -0.256 0.000 0.779 96 S N -0.544 115.086 115.700 -0.117 0.000 2.462 96 S HA -0.189 4.274 4.470 -0.012 0.000 0.243 96 S C 1.526 176.039 174.600 -0.145 0.000 1.003 96 S CA 1.491 59.636 58.200 -0.092 0.000 0.970 96 S CB -1.131 62.027 63.200 -0.070 0.000 0.762 96 S HN 0.368 nan 8.310 nan 0.000 0.510 97 N N 0.277 118.811 118.700 -0.277 0.000 2.354 97 N HA 0.109 4.842 4.740 -0.012 0.000 0.179 97 N C 1.117 176.439 175.510 -0.313 0.000 1.021 97 N CA 0.668 53.530 53.050 -0.313 0.000 0.887 97 N CB -0.190 38.057 38.487 -0.401 0.000 0.974 97 N HN 0.275 nan 8.380 nan 0.000 0.437 98 F N 1.245 121.171 119.950 -0.039 0.000 2.075 98 F HA -0.061 4.458 4.527 -0.013 0.000 0.297 98 F C -0.511 175.272 175.800 -0.029 0.000 1.113 98 F CA 0.684 58.663 58.000 -0.035 0.000 1.218 98 F CB -1.810 37.167 39.000 -0.038 0.000 0.984 98 F HN 0.081 nan 8.300 nan 0.000 0.472 99 P HA -0.146 nan 4.420 nan 0.000 0.222 99 P C 1.659 178.972 177.300 0.022 0.000 1.147 99 P CA 1.587 64.731 63.100 0.074 0.000 0.790 99 P CB -0.295 31.437 31.700 0.053 0.000 0.780 100 M N -1.278 118.291 119.600 -0.052 0.000 2.117 100 M HA -0.142 4.331 4.480 -0.012 0.000 0.262 100 M C 2.055 178.355 176.300 0.001 0.000 1.065 100 M CA 1.519 56.761 55.300 -0.097 0.000 1.114 100 M CB -0.974 31.446 32.600 -0.300 0.000 1.361 100 M HN -0.070 nan 8.290 nan 0.000 0.408 101 L N -0.090 121.136 121.223 0.004 0.000 2.056 101 L HA -0.106 4.227 4.340 -0.012 0.000 0.207 101 L C 2.376 179.269 176.870 0.039 0.000 1.078 101 L CA 1.838 56.688 54.840 0.018 0.000 0.749 101 L CB -0.858 41.219 42.059 0.031 0.000 0.901 101 L HN 0.163 nan 8.230 nan 0.000 0.433 102 S N -0.306 115.434 115.700 0.067 0.000 2.372 102 S HA -0.288 4.175 4.470 -0.012 0.000 0.227 102 S C 1.883 176.523 174.600 0.068 0.000 1.044 102 S CA 1.694 59.937 58.200 0.072 0.000 1.050 102 S CB -0.412 62.843 63.200 0.091 0.000 0.901 102 S HN 0.577 nan 8.310 nan 0.000 0.447 103 E N 0.536 120.780 120.200 0.073 0.000 2.106 103 E HA -0.097 4.246 4.350 -0.012 0.000 0.192 103 E C 2.043 178.672 176.600 0.048 0.000 0.984 103 E CA 1.139 57.587 56.400 0.080 0.000 0.806 103 E CB -0.494 29.266 29.700 0.099 0.000 0.750 103 E HN 0.524 nan 8.360 nan 0.000 0.458 104 C N -0.051 119.274 119.300 0.042 0.000 2.422 104 C HA -0.022 4.431 4.460 -0.012 0.000 0.279 104 C C 2.540 177.524 174.990 -0.010 0.000 1.305 104 C CA 0.433 59.459 59.018 0.013 0.000 1.757 104 C CB -0.945 26.796 27.740 0.002 0.000 1.962 104 C HN 0.466 nan 8.230 nan 0.000 0.499 105 I N 0.415 120.982 120.570 -0.005 0.000 2.252 105 I HA -0.189 3.974 4.170 -0.012 0.000 0.245 105 I C 2.385 178.467 176.117 -0.057 0.000 1.102 105 I CA 1.438 62.727 61.300 -0.019 0.000 1.385 105 I CB -0.342 37.654 38.000 -0.006 0.000 1.064 105 I HN 0.326 nan 8.210 nan 0.000 0.414 106 L N -0.202 120.998 121.223 -0.039 0.000 2.017 106 L HA -0.188 4.145 4.340 -0.012 0.000 0.208 106 L C 2.604 179.307 176.870 -0.279 0.000 1.073 106 L CA 1.032 55.814 54.840 -0.097 0.000 0.745 106 L CB -0.615 41.446 42.059 0.003 0.000 0.894 106 L HN 0.066 nan 8.230 nan 0.000 0.432 107 V N -0.421 119.402 119.914 -0.150 0.000 2.332 107 V HA -0.307 3.806 4.120 -0.012 0.000 0.248 107 V C 2.573 178.568 176.094 -0.164 0.000 1.055 107 V CA 2.364 64.572 62.300 -0.153 0.000 1.038 107 V CB -0.858 30.928 31.823 -0.061 0.000 0.651 107 V HN 0.502 nan 8.190 nan 0.000 0.450 108 T N 0.587 115.088 114.554 -0.088 0.000 2.720 108 T HA -0.190 4.153 4.350 -0.012 0.000 0.268 108 T C 1.842 176.548 174.700 0.009 0.000 1.037 108 T CA 1.744 63.860 62.100 0.027 0.000 1.144 108 T CB -0.335 68.592 68.868 0.098 0.000 0.864 108 T HN 0.344 nan 8.240 nan 0.000 0.444 109 L N 0.656 121.738 121.223 -0.235 0.000 2.093 109 L HA -0.010 4.323 4.340 -0.012 0.000 0.208 109 L C 3.027 179.563 176.870 -0.557 0.000 1.085 109 L CA 1.029 55.648 54.840 -0.368 0.000 0.755 109 L CB -0.657 41.078 42.059 -0.538 0.000 0.904 109 L HN 0.225 nan 8.230 nan 0.000 0.435 110 A N 0.179 122.479 122.820 -0.866 0.000 1.972 110 A HA -0.208 4.105 4.320 -0.012 0.000 0.219 110 A C 2.419 179.855 177.584 -0.248 0.000 1.169 110 A CA 2.152 53.806 52.037 -0.638 0.000 0.635 110 A CB -0.883 17.853 19.000 -0.439 0.000 0.810 110 A HN 0.523 nan 8.150 nan 0.000 0.446 111 T N -4.554 109.877 114.554 -0.205 0.000 3.055 111 T HA -0.021 4.322 4.350 -0.012 0.000 0.265 111 T C 1.622 176.156 174.700 -0.278 0.000 1.111 111 T CA 1.315 63.287 62.100 -0.213 0.000 1.118 111 T CB -0.336 68.377 68.868 -0.259 0.000 0.909 111 T HN 0.602 nan 8.240 nan 0.000 0.501 112 H N -0.312 118.730 119.070 -0.047 0.000 2.430 112 H HA 0.398 4.946 4.556 -0.012 0.000 0.297 112 H C 0.151 175.500 175.328 0.034 0.000 1.016 112 H CA -0.202 55.862 56.048 0.027 0.000 1.294 112 H CB 0.073 29.932 29.762 0.163 0.000 1.465 112 H HN 0.245 nan 8.280 nan 0.000 0.547 113 L N 1.427 122.731 121.223 0.135 0.000 2.416 113 L HA 0.098 4.431 4.340 -0.012 0.000 0.272 113 L C 1.641 178.571 176.870 0.100 0.000 1.161 113 L CA 0.339 55.248 54.840 0.116 0.000 0.845 113 L CB 0.597 42.723 42.059 0.111 0.000 1.119 113 L HN 0.163 nan 8.230 nan 0.000 0.464 114 A N 3.217 126.092 122.820 0.091 0.000 1.940 114 A HA -0.085 4.228 4.320 -0.012 0.000 0.219 114 A C 0.639 178.276 177.584 0.088 0.000 1.176 114 A CA 1.294 53.376 52.037 0.074 0.000 0.631 114 A CB -0.245 18.791 19.000 0.060 0.000 0.814 114 A HN 0.689 nan 8.150 nan 0.000 0.446 115 E N -1.860 118.406 120.200 0.110 0.000 2.191 115 E HA 0.523 4.866 4.350 -0.012 0.000 0.263 115 E C -1.903 174.829 176.600 0.220 0.000 0.881 115 E CA -0.376 56.098 56.400 0.123 0.000 0.757 115 E CB 1.441 31.188 29.700 0.078 0.000 1.147 115 E HN 0.239 nan 8.360 nan 0.000 0.414 116 F N 2.503 122.469 119.950 0.026 0.000 3.094 116 F HA 0.117 4.639 4.527 -0.008 0.000 0.385 116 F C -0.283 175.547 175.800 0.051 0.000 1.231 116 F CA -0.538 57.480 58.000 0.030 0.000 1.207 116 F CB 0.634 39.639 39.000 0.008 0.000 1.703 116 F HN 0.289 nan 8.300 nan 0.000 0.610 117 S N 3.590 119.228 115.700 -0.104 0.000 2.652 117 S HA 0.545 5.008 4.470 -0.012 0.000 0.270 117 S C -2.043 172.447 174.600 -0.183 0.000 1.243 117 S CA -1.156 56.993 58.200 -0.086 0.000 0.999 117 S CB 1.633 64.802 63.200 -0.051 0.000 0.973 117 S HN 0.301 nan 8.310 nan 0.000 0.544 118 P HA -0.072 nan 4.420 nan 0.000 0.216 118 P C 1.572 178.779 177.300 -0.155 0.000 1.153 118 P CA 1.981 65.006 63.100 -0.125 0.000 0.858 118 P CB -0.273 31.379 31.700 -0.080 0.000 0.789 119 A N -1.098 121.655 122.820 -0.112 0.000 1.902 119 A HA -0.188 4.125 4.320 -0.012 0.000 0.217 119 A C 2.269 179.791 177.584 -0.104 0.000 1.181 119 A CA 2.418 54.400 52.037 -0.091 0.000 0.623 119 A CB -1.829 17.138 19.000 -0.055 0.000 0.818 119 A HN 0.160 nan 8.150 nan 0.000 0.443 120 T N -1.603 112.862 114.554 -0.148 0.000 2.737 120 T HA -0.135 4.208 4.350 -0.012 0.000 0.265 120 T C 1.822 176.392 174.700 -0.217 0.000 1.038 120 T CA 1.470 63.474 62.100 -0.159 0.000 1.144 120 T CB -0.482 68.280 68.868 -0.177 0.000 0.866 120 T HN 0.785 nan 8.240 nan 0.000 0.434 121 H N -0.508 118.168 119.070 -0.658 0.000 2.353 121 H HA -0.160 4.393 4.556 -0.004 0.000 0.298 121 H C 2.678 177.894 175.328 -0.187 0.000 1.103 121 H CA 1.445 57.115 56.048 -0.630 0.000 1.293 121 H CB -0.287 28.998 29.762 -0.794 0.000 1.372 121 H HN 0.425 nan 8.280 nan 0.000 0.501 122 C N 0.811 120.038 119.300 -0.122 0.000 2.413 122 C HA -0.098 4.355 4.460 -0.012 0.000 0.276 122 C C 3.149 178.149 174.990 0.017 0.000 1.236 122 C CA 1.305 60.263 59.018 -0.100 0.000 1.735 122 C CB -1.589 26.080 27.740 -0.119 0.000 2.031 122 C HN 0.760 nan 8.230 nan 0.000 0.474 123 A N 0.118 122.954 122.820 0.026 0.000 1.873 123 A HA -0.124 4.189 4.320 -0.012 0.000 0.218 123 A C 2.330 179.992 177.584 0.130 0.000 1.193 123 A CA 2.734 54.826 52.037 0.092 0.000 0.629 123 A CB -1.005 18.026 19.000 0.051 0.000 0.826 123 A HN 0.519 nan 8.150 nan 0.000 0.447 124 V N 0.350 120.330 119.914 0.110 0.000 2.307 124 V HA -0.236 3.877 4.120 -0.012 0.000 0.245 124 V C 2.356 178.548 176.094 0.163 0.000 1.045 124 V CA 2.321 64.700 62.300 0.132 0.000 1.024 124 V CB -0.975 30.951 31.823 0.172 0.000 0.651 124 V HN 0.612 nan 8.190 nan 0.000 0.449 125 D N 0.176 120.696 120.400 0.200 0.000 2.158 125 D HA -0.191 4.442 4.640 -0.012 0.000 0.197 125 D C 2.189 178.573 176.300 0.140 0.000 0.995 125 D CA 1.420 55.529 54.000 0.182 0.000 0.846 125 D CB -0.099 40.816 40.800 0.191 0.000 0.941 125 D HN 0.425 nan 8.370 nan 0.000 0.456 126 K N -0.527 119.964 120.400 0.152 0.000 2.025 126 K HA -0.124 4.189 4.320 -0.012 0.000 0.207 126 K C 2.043 178.815 176.600 0.288 0.000 1.049 126 K CA 0.723 57.111 56.287 0.169 0.000 0.933 126 K CB -0.251 32.348 32.500 0.164 0.000 0.714 126 K HN 0.120 nan 8.250 nan 0.000 0.438 127 L N 1.775 123.210 121.223 0.354 0.000 1.990 127 L HA -0.201 4.132 4.340 -0.012 0.000 0.213 127 L C 1.909 178.875 176.870 0.161 0.000 1.072 127 L CA 1.685 56.680 54.840 0.258 0.000 0.755 127 L CB -0.534 41.565 42.059 0.067 0.000 0.889 127 L HN 0.147 nan 8.230 nan 0.000 0.432 128 L N -1.124 120.173 121.223 0.123 0.000 2.079 128 L HA -0.234 4.099 4.340 -0.012 0.000 0.210 128 L C 2.483 179.403 176.870 0.083 0.000 1.081 128 L CA 1.427 56.322 54.840 0.092 0.000 0.752 128 L CB -0.897 41.218 42.059 0.092 0.000 0.896 128 L HN 0.273 nan 8.230 nan 0.000 0.433 129 S N 0.036 115.790 115.700 0.091 0.000 2.356 129 S HA -0.179 4.284 4.470 -0.012 0.000 0.223 129 S C 2.227 176.859 174.600 0.053 0.000 1.032 129 S CA 1.290 59.528 58.200 0.064 0.000 1.005 129 S CB -0.327 62.902 63.200 0.048 0.000 0.867 129 S HN 0.516 nan 8.310 nan 0.000 0.449 130 A N 1.175 124.044 122.820 0.083 0.000 1.933 130 A HA -0.022 4.291 4.320 -0.012 0.000 0.218 130 A C 2.049 179.668 177.584 0.059 0.000 1.175 130 A CA 1.075 53.163 52.037 0.085 0.000 0.628 130 A CB -0.646 18.456 19.000 0.171 0.000 0.814 130 A HN 0.487 nan 8.150 nan 0.000 0.444 131 I N -0.536 120.064 120.570 0.049 0.000 2.163 131 I HA -0.216 3.947 4.170 -0.012 0.000 0.240 131 I C 2.713 178.769 176.117 -0.102 0.000 1.081 131 I CA 1.422 62.715 61.300 -0.012 0.000 1.353 131 I CB -0.461 37.537 38.000 -0.004 0.000 1.054 131 I HN 0.213 nan 8.210 nan 0.000 0.407 132 S N 0.220 115.878 115.700 -0.071 0.000 2.380 132 S HA -0.270 4.193 4.470 -0.012 0.000 0.229 132 S C 2.179 176.710 174.600 -0.116 0.000 1.043 132 S CA 2.009 60.146 58.200 -0.105 0.000 1.038 132 S CB -0.431 62.801 63.200 0.054 0.000 0.872 132 S HN 0.500 nan 8.310 nan 0.000 0.456 133 S N 0.917 116.593 115.700 -0.040 0.000 2.348 133 S HA -0.154 4.309 4.470 -0.012 0.000 0.221 133 S C 1.920 176.508 174.600 -0.020 0.000 1.033 133 S CA 1.188 59.380 58.200 -0.014 0.000 1.010 133 S CB -0.385 62.821 63.200 0.010 0.000 0.891 133 S HN 0.397 nan 8.310 nan 0.000 0.442 134 E N 0.917 121.104 120.200 -0.021 0.000 2.058 134 E HA -0.095 4.248 4.350 -0.012 0.000 0.194 134 E C 2.103 178.649 176.600 -0.091 0.000 0.997 134 E CA 0.804 57.198 56.400 -0.010 0.000 0.801 134 E CB -0.667 29.034 29.700 0.002 0.000 0.746 134 E HN 0.384 nan 8.360 nan 0.000 0.450 135 L N 0.989 122.057 121.223 -0.257 0.000 2.191 135 L HA -0.084 4.249 4.340 -0.012 0.000 0.212 135 L C 1.951 178.704 176.870 -0.195 0.000 1.103 135 L CA 1.378 55.950 54.840 -0.447 0.000 0.769 135 L CB -0.679 40.718 42.059 -1.104 0.000 0.908 135 L HN -0.068 nan 8.230 nan 0.000 0.438 136 S N -1.600 114.045 115.700 -0.091 0.000 2.631 136 S HA 0.007 4.470 4.470 -0.012 0.000 0.217 136 S C 1.791 176.547 174.600 0.260 0.000 0.958 136 S CA 0.618 58.907 58.200 0.147 0.000 0.920 136 S CB -0.106 63.110 63.200 0.027 0.000 0.776 136 S HN 0.584 nan 8.310 nan 0.000 0.517 137 S N 0.785 116.612 115.700 0.211 0.000 2.535 137 S HA 0.231 4.694 4.470 -0.012 0.000 0.214 137 S C 0.889 175.593 174.600 0.173 0.000 0.980 137 S CA -0.174 58.127 58.200 0.169 0.000 0.907 137 S CB 0.097 63.373 63.200 0.127 0.000 0.790 137 S HN 0.117 nan 8.310 nan 0.000 0.510 138 K N 0.624 121.128 120.400 0.173 0.000 2.758 138 K HA 0.285 4.598 4.320 -0.012 0.000 0.208 138 K C -0.541 176.037 176.600 -0.037 0.000 1.091 138 K CA -0.193 56.115 56.287 0.037 0.000 1.059 138 K CB -0.014 32.452 32.500 -0.056 0.000 0.801 138 K HN 0.426 nan 8.250 nan 0.000 0.470 139 Y N 1.478 121.806 120.300 0.047 0.000 2.365 139 Y HA -0.041 4.502 4.550 -0.011 0.000 0.293 139 Y C 1.208 177.132 175.900 0.041 0.000 1.119 139 Y CA 0.564 58.697 58.100 0.054 0.000 1.203 139 Y CB 0.501 39.004 38.460 0.072 0.000 1.026 139 Y HN 0.139 nan 8.280 nan 0.000 0.549 140 R N 0.000 120.602 120.500 0.170 0.000 2.786 140 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 140 R CA 0.000 56.165 56.100 0.108 0.000 0.921 140 R CB 0.000 30.367 30.300 0.112 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535