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 1wx0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTASL EEIREIAAWG VLSGVTTNPT LVAKAFAAKG EALTEEAFAA DATA SEQUENCE HLRAICETVG GPVSAEVTAL EAEAMVAEGR RLAAIHPNIV VKLPTTEEGL DATA SEQUENCE KACKRLSAEG IKVNMTLIFS ANQALLAARA GASYVSPFLG RVDDISWDGG DATA SEQUENCE ELLREIVEMI QVQDLPVKVI AASIRHPRHV TEAALLGADI ATMPHAVFKQ DATA SEQUENCE LLKHPLTDIG L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 3.965 124.200 120.200 0.058 0.000 2.354 2 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 2 E C -1.201 175.482 176.600 0.139 0.000 1.036 2 E CA -0.363 56.113 56.400 0.128 0.000 0.876 2 E CB 1.212 31.024 29.700 0.187 0.000 1.009 2 E HN 0.516 nan 8.360 nan 0.000 0.416 3 L N 3.630 125.003 121.223 0.249 0.000 2.296 3 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 3 L C -0.883 176.315 176.870 0.546 0.000 1.023 3 L CA -0.779 54.243 54.840 0.302 0.000 0.812 3 L CB 0.292 42.563 42.059 0.353 0.000 1.223 3 L HN 0.451 nan 8.230 nan 0.000 0.421 4 Y N 2.832 123.233 120.300 0.167 0.000 2.549 4 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 4 Y C -0.083 175.941 175.900 0.208 0.000 1.053 4 Y CA -1.069 57.107 58.100 0.127 0.000 1.105 4 Y CB 2.012 40.481 38.460 0.015 0.000 1.258 4 Y HN 0.358 nan 8.280 nan 0.000 0.478 5 L N 2.252 123.614 121.223 0.231 0.000 2.307 5 L HA 0.298 4.638 4.340 -0.000 0.000 0.284 5 L C -0.676 176.254 176.870 0.099 0.000 1.023 5 L CA -0.629 54.303 54.840 0.153 0.000 0.810 5 L CB 1.191 43.234 42.059 -0.027 0.000 1.231 5 L HN 0.577 nan 8.230 nan 0.000 0.423 6 D N 2.397 122.856 120.400 0.098 0.000 2.524 6 D HA 0.307 4.947 4.640 -0.000 0.000 0.222 6 D C -0.427 175.897 176.300 0.041 0.000 1.142 6 D CA 0.311 54.343 54.000 0.054 0.000 0.973 6 D CB 0.544 41.359 40.800 0.026 0.000 1.025 6 D HN 0.464 nan 8.370 nan 0.000 0.519 7 T N 0.171 114.738 114.554 0.021 0.000 2.693 7 T HA 0.620 4.970 4.350 -0.000 0.000 0.304 7 T C -0.759 173.941 174.700 0.000 0.000 1.471 7 T CA 0.036 62.142 62.100 0.009 0.000 0.993 7 T CB 0.903 69.763 68.868 -0.013 0.000 1.554 7 T HN -0.013 nan 8.240 nan 0.000 0.496 8 A N 0.830 123.655 122.820 0.008 0.000 2.551 8 A HA 0.547 4.867 4.320 -0.000 0.000 0.252 8 A C 0.738 178.364 177.584 0.070 0.000 1.199 8 A CA 0.461 52.530 52.037 0.052 0.000 0.972 8 A CB 0.090 19.128 19.000 0.063 0.000 1.153 8 A HN 0.811 nan 8.150 nan 0.000 0.559 9 S N 0.595 116.277 115.700 -0.030 0.000 2.430 9 S HA 0.351 4.821 4.470 -0.000 0.000 0.282 9 S C 1.083 175.603 174.600 -0.134 0.000 1.186 9 S CA -0.494 57.658 58.200 -0.079 0.000 1.060 9 S CB -0.152 62.973 63.200 -0.125 0.000 0.966 9 S HN 0.393 nan 8.310 nan 0.000 0.501 10 L N 4.140 125.279 121.223 -0.141 0.000 2.191 10 L HA -0.061 4.279 4.340 -0.000 0.000 0.212 10 L C 2.670 179.427 176.870 -0.189 0.000 1.103 10 L CA 1.370 56.094 54.840 -0.194 0.000 0.769 10 L CB -0.319 41.606 42.059 -0.223 0.000 0.908 10 L HN 0.767 nan 8.230 nan 0.000 0.438 11 E N 0.508 120.601 120.200 -0.179 0.000 2.047 11 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 11 E C 1.933 178.380 176.600 -0.255 0.000 0.987 11 E CA 1.331 57.620 56.400 -0.184 0.000 0.799 11 E CB 0.093 29.696 29.700 -0.162 0.000 0.752 11 E HN 0.520 nan 8.360 nan 0.000 0.449 12 E N 0.492 120.489 120.200 -0.339 0.000 2.051 12 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 12 E C 2.294 178.679 176.600 -0.357 0.000 0.991 12 E CA 1.239 57.328 56.400 -0.519 0.000 0.799 12 E CB -0.137 29.209 29.700 -0.589 0.000 0.748 12 E HN 0.372 nan 8.360 nan 0.000 0.449 13 I N 0.647 121.049 120.570 -0.279 0.000 2.208 13 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 13 I C 2.644 178.600 176.117 -0.268 0.000 1.097 13 I CA 1.125 62.267 61.300 -0.264 0.000 1.363 13 I CB -0.188 37.676 38.000 -0.226 0.000 1.051 13 I HN 0.020 nan 8.210 nan 0.000 0.413 14 R N 0.679 121.039 120.500 -0.232 0.000 2.075 14 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 14 R C 2.273 178.449 176.300 -0.206 0.000 1.126 14 R CA 1.484 57.469 56.100 -0.192 0.000 0.963 14 R CB -0.180 30.029 30.300 -0.152 0.000 0.858 14 R HN 0.346 nan 8.270 nan 0.000 0.435 15 E N 0.054 120.111 120.200 -0.238 0.000 2.051 15 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 15 E C 1.595 177.871 176.600 -0.540 0.000 0.991 15 E CA 1.364 57.615 56.400 -0.249 0.000 0.799 15 E CB 0.074 29.670 29.700 -0.174 0.000 0.748 15 E HN 0.208 nan 8.360 nan 0.000 0.449 16 I N 1.151 121.286 120.570 -0.726 0.000 2.353 16 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 16 I C 2.581 178.358 176.117 -0.566 0.000 1.119 16 I CA 1.131 61.773 61.300 -1.097 0.000 1.417 16 I CB -1.686 35.620 38.000 -1.157 0.000 1.078 16 I HN 0.140 nan 8.210 nan 0.000 0.421 17 A N 1.146 123.751 122.820 -0.358 0.000 1.940 17 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 17 A C 2.502 180.039 177.584 -0.079 0.000 1.176 17 A CA 1.867 53.791 52.037 -0.188 0.000 0.631 17 A CB -0.698 18.201 19.000 -0.168 0.000 0.814 17 A HN 0.408 nan 8.150 nan 0.000 0.446 18 A N -1.873 120.907 122.820 -0.067 0.000 2.121 18 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 18 A C 1.714 179.439 177.584 0.235 0.000 1.154 18 A CA 1.172 53.247 52.037 0.064 0.000 0.679 18 A CB -0.677 18.368 19.000 0.075 0.000 0.795 18 A HN 0.735 nan 8.150 nan 0.000 0.458 19 W N -1.063 120.212 121.300 -0.042 0.000 2.584 19 W HA 0.299 4.959 4.660 -0.000 0.000 0.264 19 W C 1.746 178.263 176.519 -0.004 0.000 1.264 19 W CA 0.429 57.765 57.345 -0.016 0.000 1.306 19 W CB -0.851 28.602 29.460 -0.011 0.000 1.110 19 W HN 0.600 nan 8.180 nan 0.000 0.606 20 G N 0.135 109.053 108.800 0.196 0.000 2.136 20 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 20 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 20 G C 0.592 175.570 174.900 0.130 0.000 0.989 20 G CA 0.584 45.755 45.100 0.119 0.000 0.682 20 G HN 0.651 nan 8.290 nan 0.000 0.522 21 V N -2.616 117.403 119.914 0.174 0.000 3.477 21 V HA 0.702 4.822 4.120 -0.000 0.000 0.297 21 V C 0.760 176.965 176.094 0.186 0.000 1.433 21 V CA 0.248 62.675 62.300 0.212 0.000 1.052 21 V CB 0.620 32.657 31.823 0.357 0.000 0.895 21 V HN 0.601 nan 8.190 nan 0.000 0.438 22 L N 1.594 122.848 121.223 0.051 0.000 2.283 22 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 22 L C 1.081 177.944 176.870 -0.012 0.000 1.073 22 L CA 0.857 55.688 54.840 -0.015 0.000 0.822 22 L CB 1.200 43.150 42.059 -0.182 0.000 1.186 22 L HN 0.209 nan 8.230 nan 0.000 0.436 23 S N 2.688 118.411 115.700 0.038 0.000 2.524 23 S HA 0.593 5.063 4.470 -0.000 0.000 0.215 23 S C 0.491 174.897 174.600 -0.323 0.000 0.986 23 S CA 0.261 58.461 58.200 -0.001 0.000 0.911 23 S CB 0.284 63.609 63.200 0.208 0.000 0.805 23 S HN 0.933 nan 8.310 nan 0.000 0.501 24 G N 0.106 108.511 108.800 -0.658 0.000 2.340 24 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 24 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 24 G C -2.106 172.272 174.900 -0.870 0.000 1.291 24 G CA -0.474 43.912 45.100 -1.190 0.000 0.841 24 G HN 0.079 nan 8.290 nan 0.000 0.500 25 V N 0.039 119.556 119.914 -0.662 0.000 3.012 25 V HA 0.799 4.918 4.120 -0.000 0.000 0.307 25 V C -0.355 175.689 176.094 -0.084 0.000 1.166 25 V CA -0.169 61.986 62.300 -0.242 0.000 0.974 25 V CB 2.279 33.985 31.823 -0.194 0.000 1.040 25 V HN 1.493 nan 8.190 nan 0.000 0.428 26 T N -0.389 114.183 114.554 0.030 0.000 2.848 26 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 26 T C -0.362 174.358 174.700 0.034 0.000 0.995 26 T CA -0.288 61.841 62.100 0.048 0.000 0.970 26 T CB 1.813 70.725 68.868 0.073 0.000 0.976 26 T HN 1.001 nan 8.240 nan 0.000 0.441 27 T N 0.140 114.720 114.554 0.042 0.000 2.858 27 T HA 0.867 5.217 4.350 -0.000 0.000 0.285 27 T C -0.931 173.824 174.700 0.091 0.000 1.052 27 T CA -0.917 61.220 62.100 0.062 0.000 1.009 27 T CB 1.637 70.546 68.868 0.067 0.000 1.241 27 T HN 1.049 nan 8.240 nan 0.000 0.542 28 N N -1.817 116.949 118.700 0.109 0.000 2.859 28 N HA 0.453 5.193 4.740 -0.000 0.000 0.250 28 N C -2.879 172.709 175.510 0.131 0.000 1.341 28 N CA -1.656 51.465 53.050 0.119 0.000 0.881 28 N CB 0.850 39.400 38.487 0.104 0.000 1.516 28 N HN 0.242 nan 8.380 nan 0.000 0.503 29 P HA -0.186 nan 4.420 nan 0.000 0.216 29 P C 0.855 178.206 177.300 0.083 0.000 1.154 29 P CA 2.103 65.259 63.100 0.094 0.000 0.865 29 P CB 0.030 31.748 31.700 0.030 0.000 0.789 30 T N -0.282 114.315 114.554 0.071 0.000 2.635 30 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 30 T C 1.738 176.480 174.700 0.069 0.000 1.040 30 T CA 1.313 63.450 62.100 0.063 0.000 1.156 30 T CB -1.040 67.865 68.868 0.062 0.000 0.863 30 T HN 0.074 nan 8.240 nan 0.000 0.430 31 L N 1.336 122.604 121.223 0.075 0.000 2.046 31 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 31 L C 2.864 179.775 176.870 0.069 0.000 1.077 31 L CA 1.147 56.026 54.840 0.065 0.000 0.747 31 L CB -0.973 41.123 42.059 0.063 0.000 0.896 31 L HN 0.269 nan 8.230 nan 0.000 0.432 32 V N -2.669 117.313 119.914 0.113 0.000 2.427 32 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 32 V C 2.578 178.807 176.094 0.226 0.000 1.051 32 V CA 1.416 63.803 62.300 0.145 0.000 1.048 32 V CB -1.073 30.926 31.823 0.293 0.000 0.666 32 V HN 0.286 nan 8.190 nan 0.000 0.456 33 A N 1.047 123.965 122.820 0.162 0.000 1.858 33 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 33 A C 2.313 179.976 177.584 0.131 0.000 1.190 33 A CA 2.287 54.406 52.037 0.136 0.000 0.617 33 A CB -0.675 18.363 19.000 0.063 0.000 0.827 33 A HN 0.601 nan 8.150 nan 0.000 0.443 34 K N -0.300 120.146 120.400 0.078 0.000 2.020 34 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 34 K C 2.334 178.950 176.600 0.026 0.000 1.050 34 K CA 1.386 57.701 56.287 0.048 0.000 0.929 34 K CB -0.480 32.039 32.500 0.033 0.000 0.714 34 K HN 0.447 nan 8.250 nan 0.000 0.443 35 A N 1.008 123.820 122.820 -0.013 0.000 1.917 35 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 35 A C 1.982 179.471 177.584 -0.159 0.000 1.182 35 A CA 1.537 53.507 52.037 -0.111 0.000 0.633 35 A CB -0.784 18.097 19.000 -0.199 0.000 0.819 35 A HN 0.244 nan 8.150 nan 0.000 0.448 36 F N -0.316 119.569 119.950 -0.107 0.000 2.407 36 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 36 F C 2.582 178.359 175.800 -0.038 0.000 1.097 36 F CA 0.741 58.693 58.000 -0.081 0.000 1.422 36 F CB -0.134 38.813 39.000 -0.088 0.000 1.067 36 F HN 0.276 nan 8.300 nan 0.000 0.539 37 A N -0.326 122.574 122.820 0.133 0.000 1.903 37 A HA 0.121 4.441 4.320 -0.000 0.000 0.213 37 A C 2.335 179.944 177.584 0.041 0.000 1.185 37 A CA 1.054 53.139 52.037 0.079 0.000 0.628 37 A CB -1.166 17.868 19.000 0.057 0.000 0.830 37 A HN 0.213 nan 8.150 nan 0.000 0.446 38 A N -0.824 122.006 122.820 0.016 0.000 2.131 38 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 38 A C 1.348 178.926 177.584 -0.009 0.000 1.158 38 A CA 1.584 53.618 52.037 -0.004 0.000 0.665 38 A CB -0.268 18.718 19.000 -0.025 0.000 0.795 38 A HN 0.516 nan 8.150 nan 0.000 0.460 39 K N -1.986 118.412 120.400 -0.004 0.000 2.280 39 K HA 0.499 4.819 4.320 -0.000 0.000 0.234 39 K C 0.287 176.911 176.600 0.040 0.000 1.028 39 K CA -0.137 56.149 56.287 -0.002 0.000 0.882 39 K CB 1.378 33.851 32.500 -0.045 0.000 1.194 39 K HN 0.011 nan 8.250 nan 0.000 0.458 40 G N 1.577 110.402 108.800 0.041 0.000 4.178 40 G HA2 0.139 4.099 3.960 -0.000 0.000 0.287 40 G HA3 0.139 4.099 3.960 -0.000 0.000 0.287 40 G C -0.766 174.183 174.900 0.081 0.000 1.293 40 G CA 0.093 45.225 45.100 0.053 0.000 1.393 40 G HN 0.472 nan 8.290 nan 0.000 0.623 41 E N 0.461 120.747 120.200 0.143 0.000 2.266 41 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 41 E C -0.101 176.625 176.600 0.210 0.000 0.879 41 E CA -0.654 55.867 56.400 0.202 0.000 0.762 41 E CB 1.727 31.605 29.700 0.297 0.000 1.199 41 E HN 0.199 nan 8.360 nan 0.000 0.422 42 A N 4.167 127.038 122.820 0.085 0.000 2.401 42 A HA 0.303 4.623 4.320 -0.000 0.000 0.259 42 A C -0.273 177.177 177.584 -0.223 0.000 1.103 42 A CA -0.387 51.629 52.037 -0.034 0.000 0.789 42 A CB 0.121 19.102 19.000 -0.032 0.000 1.035 42 A HN 0.740 nan 8.150 nan 0.000 0.491 43 L N 4.229 125.199 121.223 -0.422 0.000 2.404 43 L HA 0.267 4.607 4.340 -0.000 0.000 0.277 43 L C 0.656 177.281 176.870 -0.408 0.000 1.184 43 L CA -0.193 54.161 54.840 -0.810 0.000 1.013 43 L CB -0.221 41.376 42.059 -0.771 0.000 1.318 43 L HN 0.887 nan 8.230 nan 0.000 0.435 44 T N -1.359 113.025 114.554 -0.283 0.000 2.929 44 T HA 0.178 4.528 4.350 -0.000 0.000 0.284 44 T C 0.958 175.618 174.700 -0.066 0.000 1.014 44 T CA -0.607 61.413 62.100 -0.134 0.000 1.051 44 T CB 1.745 70.574 68.868 -0.064 0.000 1.028 44 T HN 0.625 nan 8.240 nan 0.000 0.485 45 E N 0.600 120.770 120.200 -0.050 0.000 2.169 45 E HA -0.315 4.035 4.350 -0.000 0.000 0.202 45 E C 1.731 178.407 176.600 0.126 0.000 1.016 45 E CA 2.022 58.425 56.400 0.004 0.000 0.817 45 E CB -0.004 29.682 29.700 -0.023 0.000 0.736 45 E HN 0.890 nan 8.360 nan 0.000 0.462 46 E N -0.492 119.758 120.200 0.084 0.000 2.028 46 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 46 E C 1.984 178.668 176.600 0.141 0.000 0.984 46 E CA 0.854 57.316 56.400 0.104 0.000 0.800 46 E CB -0.198 29.541 29.700 0.065 0.000 0.758 46 E HN 0.331 nan 8.360 nan 0.000 0.448 47 A N 0.563 123.459 122.820 0.127 0.000 2.024 47 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 47 A C 1.910 179.696 177.584 0.337 0.000 1.164 47 A CA 1.193 53.354 52.037 0.207 0.000 0.643 47 A CB -0.820 18.274 19.000 0.157 0.000 0.806 47 A HN 0.518 nan 8.150 nan 0.000 0.451 48 F N 0.994 120.993 119.950 0.082 0.000 2.031 48 F HA -0.041 4.486 4.527 0.000 0.000 0.295 48 F C 2.550 178.460 175.800 0.184 0.000 1.133 48 F CA 1.479 59.555 58.000 0.128 0.000 1.188 48 F CB -0.807 38.196 39.000 0.006 0.000 0.974 48 F HN 0.229 nan 8.300 nan 0.000 0.473 49 A N 0.606 123.491 122.820 0.109 0.000 1.948 49 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 49 A C 2.385 179.950 177.584 -0.032 0.000 1.177 49 A CA 2.173 54.193 52.037 -0.029 0.000 0.636 49 A CB -1.713 17.357 19.000 0.116 0.000 0.815 49 A HN 0.628 nan 8.150 nan 0.000 0.449 50 A N -1.328 121.526 122.820 0.057 0.000 1.933 50 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 50 A C 2.001 179.591 177.584 0.010 0.000 1.175 50 A CA 2.096 54.162 52.037 0.049 0.000 0.628 50 A CB -0.803 18.254 19.000 0.094 0.000 0.814 50 A HN 0.755 nan 8.150 nan 0.000 0.444 51 H N -0.268 118.777 119.070 -0.042 0.000 2.326 51 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 51 H C 1.836 177.047 175.328 -0.196 0.000 1.081 51 H CA 1.874 57.858 56.048 -0.107 0.000 1.334 51 H CB -0.169 29.580 29.762 -0.022 0.000 1.385 51 H HN 0.357 nan 8.280 nan 0.000 0.504 52 L N -0.181 120.935 121.223 -0.178 0.000 2.042 52 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 52 L C 2.711 179.440 176.870 -0.235 0.000 1.076 52 L CA 1.555 56.249 54.840 -0.243 0.000 0.749 52 L CB -0.389 41.471 42.059 -0.330 0.000 0.893 52 L HN 0.273 nan 8.230 nan 0.000 0.432 53 R N 0.080 120.473 120.500 -0.178 0.000 2.096 53 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 53 R C 2.318 178.481 176.300 -0.228 0.000 1.127 53 R CA 1.334 57.340 56.100 -0.157 0.000 0.968 53 R CB -0.178 30.105 30.300 -0.029 0.000 0.861 53 R HN 0.349 nan 8.270 nan 0.000 0.440 54 A N 0.482 123.157 122.820 -0.242 0.000 1.969 54 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 54 A C 2.038 179.436 177.584 -0.311 0.000 1.169 54 A CA 1.040 52.916 52.037 -0.269 0.000 0.635 54 A CB -0.331 18.475 19.000 -0.323 0.000 0.810 54 A HN 0.320 nan 8.150 nan 0.000 0.445 55 I N -0.768 119.592 120.570 -0.351 0.000 2.233 55 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 55 I C 2.466 178.402 176.117 -0.303 0.000 1.093 55 I CA 0.933 62.045 61.300 -0.312 0.000 1.380 55 I CB -0.545 37.291 38.000 -0.273 0.000 1.067 55 I HN 0.358 nan 8.210 nan 0.000 0.413 56 C N 0.946 120.020 119.300 -0.377 0.000 2.398 56 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 56 C C 2.738 177.497 174.990 -0.385 0.000 1.222 56 C CA 0.830 59.553 59.018 -0.491 0.000 1.746 56 C CB -1.042 26.066 27.740 -1.053 0.000 2.039 56 C HN 0.501 nan 8.230 nan 0.000 0.470 57 E N 0.425 120.425 120.200 -0.334 0.000 2.110 57 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 57 E C 2.134 178.644 176.600 -0.150 0.000 0.988 57 E CA 1.618 57.913 56.400 -0.175 0.000 0.804 57 E CB -0.799 28.828 29.700 -0.121 0.000 0.745 57 E HN 0.654 nan 8.360 nan 0.000 0.458 58 T N 0.913 115.357 114.554 -0.182 0.000 2.812 58 T HA -0.038 4.312 4.350 -0.000 0.000 0.264 58 T C 2.144 176.749 174.700 -0.159 0.000 1.042 58 T CA 1.027 63.029 62.100 -0.164 0.000 1.140 58 T CB -0.009 68.745 68.868 -0.190 0.000 0.870 58 T HN -0.016 nan 8.240 nan 0.000 0.445 59 V N 0.383 120.187 119.914 -0.184 0.000 2.725 59 V HA 0.260 4.380 4.120 -0.000 0.000 0.247 59 V C 1.995 178.003 176.094 -0.143 0.000 1.058 59 V CA 0.753 62.945 62.300 -0.180 0.000 1.080 59 V CB -1.180 30.508 31.823 -0.226 0.000 0.713 59 V HN 0.632 nan 8.190 nan 0.000 0.465 60 G N 0.468 109.187 108.800 -0.135 0.000 2.305 60 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.287 60 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.287 60 G C 0.328 175.183 174.900 -0.074 0.000 1.036 60 G CA 0.519 45.569 45.100 -0.082 0.000 0.887 60 G HN 1.133 nan 8.290 nan 0.000 0.505 61 G N -1.084 107.645 108.800 -0.117 0.000 2.645 61 G HA2 0.828 4.788 3.960 -0.000 0.000 0.292 61 G HA3 0.828 4.788 3.960 -0.000 0.000 0.292 61 G C -2.993 171.818 174.900 -0.148 0.000 1.415 61 G CA -0.431 44.599 45.100 -0.117 0.000 0.785 61 G HN 0.248 nan 8.290 nan 0.000 0.483 62 P HA 0.270 nan 4.420 nan 0.000 0.265 62 P C -0.599 176.572 177.300 -0.216 0.000 1.193 62 P CA 0.089 63.123 63.100 -0.109 0.000 0.765 62 P CB 1.343 33.034 31.700 -0.015 0.000 0.823 63 V N 3.111 122.946 119.914 -0.133 0.000 2.525 63 V HA 0.191 4.311 4.120 -0.000 0.000 0.299 63 V C 0.229 176.288 176.094 -0.059 0.000 1.034 63 V CA -0.439 61.781 62.300 -0.133 0.000 0.863 63 V CB 1.888 33.620 31.823 -0.151 0.000 0.999 63 V HN 0.465 nan 8.190 nan 0.000 0.423 64 S N 3.590 119.269 115.700 -0.035 0.000 2.513 64 S HA 0.764 5.234 4.470 -0.000 0.000 0.276 64 S C 0.157 174.778 174.600 0.034 0.000 1.254 64 S CA -0.314 57.889 58.200 0.005 0.000 1.053 64 S CB 1.370 64.577 63.200 0.012 0.000 0.958 64 S HN 1.051 nan 8.310 nan 0.000 0.491 65 A N 2.912 125.769 122.820 0.062 0.000 2.330 65 A HA 0.576 4.896 4.320 -0.000 0.000 0.313 65 A C -0.374 177.283 177.584 0.122 0.000 1.124 65 A CA -0.731 51.372 52.037 0.111 0.000 0.774 65 A CB 0.802 19.879 19.000 0.128 0.000 1.198 65 A HN 0.770 nan 8.150 nan 0.000 0.465 66 E N 1.645 121.926 120.200 0.135 0.000 2.283 66 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 66 E C 0.098 176.753 176.600 0.093 0.000 1.027 66 E CA -0.551 55.913 56.400 0.106 0.000 0.843 66 E CB 1.106 30.866 29.700 0.101 0.000 1.062 66 E HN 0.710 nan 8.360 nan 0.000 0.401 67 V N 1.930 121.885 119.914 0.068 0.000 2.953 67 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 67 V C 0.710 176.818 176.094 0.024 0.000 1.073 67 V CA 0.388 62.714 62.300 0.044 0.000 1.064 67 V CB 1.420 33.266 31.823 0.038 0.000 1.047 67 V HN 0.912 nan 8.190 nan 0.000 0.478 68 T N -0.457 114.097 114.554 0.001 0.000 2.990 68 T HA 0.496 4.846 4.350 -0.000 0.000 0.250 68 T C 0.901 175.596 174.700 -0.008 0.000 1.041 68 T CA 0.500 62.595 62.100 -0.009 0.000 1.010 68 T CB -0.013 68.834 68.868 -0.036 0.000 1.003 68 T HN 1.445 nan 8.240 nan 0.000 0.499 69 A N 1.177 123.994 122.820 -0.006 0.000 2.448 69 A HA 0.626 4.946 4.320 -0.000 0.000 0.239 69 A C 0.973 178.557 177.584 0.000 0.000 1.080 69 A CA -0.206 51.828 52.037 -0.005 0.000 0.779 69 A CB 0.040 19.039 19.000 -0.002 0.000 1.026 69 A HN 0.471 nan 8.150 nan 0.000 0.499 70 L N -0.398 120.824 121.223 -0.002 0.000 2.672 70 L HA 0.160 4.500 4.340 -0.000 0.000 0.236 70 L C 0.579 177.449 176.870 0.000 0.000 1.092 70 L CA 0.135 54.974 54.840 -0.001 0.000 0.887 70 L CB -0.075 41.982 42.059 -0.004 0.000 1.168 70 L HN 0.891 nan 8.230 nan 0.000 0.502 71 E N 0.258 120.458 120.200 -0.000 0.000 2.216 71 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 71 E C 0.854 177.456 176.600 0.003 0.000 0.997 71 E CA 0.092 56.492 56.400 0.000 0.000 0.817 71 E CB 1.883 31.582 29.700 -0.001 0.000 1.096 71 E HN 0.059 nan 8.360 nan 0.000 0.393 72 A N 3.271 126.094 122.820 0.004 0.000 1.884 72 A HA -0.358 3.962 4.320 -0.000 0.000 0.219 72 A C 2.104 179.693 177.584 0.008 0.000 1.197 72 A CA 2.250 54.291 52.037 0.007 0.000 0.637 72 A CB -0.786 18.217 19.000 0.006 0.000 0.827 72 A HN 0.934 nan 8.150 nan 0.000 0.450 73 E N -0.496 119.707 120.200 0.006 0.000 2.077 73 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 73 E C 2.136 178.740 176.600 0.006 0.000 0.989 73 E CA 1.069 57.473 56.400 0.006 0.000 0.800 73 E CB -0.262 29.440 29.700 0.004 0.000 0.746 73 E HN 0.562 nan 8.360 nan 0.000 0.452 74 A N 0.841 123.663 122.820 0.004 0.000 1.898 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 74 A C 2.195 179.784 177.584 0.008 0.000 1.181 74 A CA 1.458 53.497 52.037 0.003 0.000 0.620 74 A CB -0.464 18.535 19.000 -0.001 0.000 0.819 74 A HN 0.280 nan 8.150 nan 0.000 0.442 75 M N -0.613 118.993 119.600 0.010 0.000 2.080 75 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 75 M C 2.101 178.414 176.300 0.022 0.000 1.068 75 M CA 1.588 56.898 55.300 0.016 0.000 1.109 75 M CB -0.637 31.974 32.600 0.017 0.000 1.342 75 M HN 0.237 nan 8.290 nan 0.000 0.405 76 V N 0.500 120.425 119.914 0.019 0.000 2.343 76 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 76 V C 2.674 178.781 176.094 0.023 0.000 1.051 76 V CA 2.028 64.341 62.300 0.022 0.000 1.036 76 V CB -1.225 30.609 31.823 0.017 0.000 0.654 76 V HN 0.532 nan 8.190 nan 0.000 0.451 77 A N -0.655 122.176 122.820 0.018 0.000 1.877 77 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 77 A C 2.289 179.887 177.584 0.024 0.000 1.186 77 A CA 1.951 53.999 52.037 0.018 0.000 0.620 77 A CB -0.537 18.470 19.000 0.012 0.000 0.822 77 A HN 0.583 nan 8.150 nan 0.000 0.443 78 E N -0.704 119.510 120.200 0.022 0.000 2.110 78 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 78 E C 2.072 178.700 176.600 0.047 0.000 0.988 78 E CA 0.912 57.329 56.400 0.029 0.000 0.804 78 E CB -0.346 29.366 29.700 0.019 0.000 0.745 78 E HN 0.561 nan 8.360 nan 0.000 0.458 79 G N 0.723 109.549 108.800 0.045 0.000 2.418 79 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 79 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 79 G C 1.590 176.523 174.900 0.054 0.000 1.158 79 G CA 0.658 45.791 45.100 0.054 0.000 0.771 79 G HN 0.170 nan 8.290 nan 0.000 0.545 80 R N -0.241 120.286 120.500 0.044 0.000 2.081 80 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 80 R C 2.784 179.112 176.300 0.047 0.000 1.131 80 R CA 1.115 57.239 56.100 0.040 0.000 0.960 80 R CB -0.250 30.068 30.300 0.031 0.000 0.856 80 R HN 0.242 nan 8.270 nan 0.000 0.436 81 R N 0.479 121.010 120.500 0.052 0.000 2.073 81 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 81 R C 2.329 178.682 176.300 0.087 0.000 1.134 81 R CA 1.347 57.485 56.100 0.063 0.000 0.952 81 R CB -0.343 29.994 30.300 0.062 0.000 0.850 81 R HN 0.188 nan 8.270 nan 0.000 0.433 82 L N -0.176 121.108 121.223 0.101 0.000 2.012 82 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 82 L C 2.647 179.573 176.870 0.093 0.000 1.073 82 L CA 1.417 56.331 54.840 0.123 0.000 0.748 82 L CB -0.613 41.524 42.059 0.130 0.000 0.891 82 L HN 0.286 nan 8.230 nan 0.000 0.431 83 A N -0.076 122.790 122.820 0.076 0.000 1.978 83 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 83 A C 2.469 180.086 177.584 0.055 0.000 1.170 83 A CA 1.675 53.752 52.037 0.066 0.000 0.636 83 A CB -0.646 18.387 19.000 0.056 0.000 0.810 83 A HN 0.432 nan 8.150 nan 0.000 0.448 84 A N -0.120 122.731 122.820 0.051 0.000 2.067 84 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 84 A C 1.977 179.587 177.584 0.042 0.000 1.158 84 A CA 1.214 53.273 52.037 0.037 0.000 0.661 84 A CB -0.614 18.407 19.000 0.036 0.000 0.801 84 A HN 0.528 nan 8.150 nan 0.000 0.452 85 I N -1.656 118.954 120.570 0.068 0.000 2.335 85 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 85 I C 1.123 177.313 176.117 0.123 0.000 1.129 85 I CA 1.176 62.524 61.300 0.079 0.000 1.402 85 I CB -0.142 37.899 38.000 0.069 0.000 1.069 85 I HN 0.473 nan 8.210 nan 0.000 0.424 86 H N -0.434 118.632 119.070 -0.007 0.000 3.114 86 H HA 0.111 4.667 4.556 -0.000 0.000 0.325 86 H C -2.302 173.022 175.328 -0.007 0.000 1.206 86 H CA -0.900 55.138 56.048 -0.016 0.000 1.316 86 H CB 2.126 31.866 29.762 -0.036 0.000 1.981 86 H HN -0.290 nan 8.280 nan 0.000 0.527 87 P HA -0.051 nan 4.420 nan 0.000 0.230 87 P C 0.443 177.818 177.300 0.125 0.000 1.158 87 P CA 0.685 63.766 63.100 -0.031 0.000 0.769 87 P CB 0.521 32.146 31.700 -0.126 0.000 0.807 88 N N -0.259 118.658 118.700 0.361 0.000 2.412 88 N HA 0.099 4.839 4.740 -0.000 0.000 0.184 88 N C 0.842 176.412 175.510 0.099 0.000 1.101 88 N CA 0.073 53.241 53.050 0.197 0.000 0.881 88 N CB -0.211 38.353 38.487 0.127 0.000 0.969 88 N HN 0.271 nan 8.380 nan 0.000 0.459 89 I N 1.269 121.909 120.570 0.117 0.000 2.556 89 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 89 I C -0.149 176.009 176.117 0.068 0.000 1.114 89 I CA -0.124 61.213 61.300 0.063 0.000 1.418 89 I CB 0.808 38.850 38.000 0.070 0.000 1.394 89 I HN -0.297 nan 8.210 nan 0.000 0.552 90 V N 7.533 127.478 119.914 0.050 0.000 2.459 90 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 90 V C 0.074 176.211 176.094 0.071 0.000 1.029 90 V CA -0.739 61.604 62.300 0.072 0.000 0.874 90 V CB 1.876 33.718 31.823 0.031 0.000 0.985 90 V HN 0.361 nan 8.190 nan 0.000 0.438 91 V N 4.824 124.791 119.914 0.088 0.000 2.461 91 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 91 V C 0.238 176.383 176.094 0.085 0.000 1.047 91 V CA -0.471 61.879 62.300 0.083 0.000 0.955 91 V CB 1.073 32.943 31.823 0.078 0.000 0.988 91 V HN 0.810 nan 8.190 nan 0.000 0.471 92 K N 5.220 125.667 120.400 0.079 0.000 2.213 92 K HA 0.688 5.008 4.320 -0.000 0.000 0.270 92 K C -1.171 175.472 176.600 0.072 0.000 1.002 92 K CA -0.446 55.888 56.287 0.079 0.000 0.868 92 K CB 0.844 33.392 32.500 0.080 0.000 1.093 92 K HN 0.601 nan 8.250 nan 0.000 0.454 93 L N 5.679 126.940 121.223 0.065 0.000 2.341 93 L HA 0.603 4.943 4.340 -0.000 0.000 0.267 93 L C -2.208 174.686 176.870 0.040 0.000 1.009 93 L CA -2.464 52.406 54.840 0.049 0.000 0.819 93 L CB 2.069 44.154 42.059 0.043 0.000 1.323 93 L HN 0.598 nan 8.230 nan 0.000 0.425 94 P HA 0.095 nan 4.420 nan 0.000 0.278 94 P C -0.651 176.653 177.300 0.008 0.000 1.238 94 P CA -0.320 62.788 63.100 0.013 0.000 0.794 94 P CB 0.918 32.625 31.700 0.011 0.000 0.955 95 T N 2.522 117.073 114.554 -0.005 0.000 3.455 95 T HA 0.298 4.648 4.350 -0.000 0.000 0.286 95 T C 0.613 175.313 174.700 0.000 0.000 1.157 95 T CA 0.091 62.189 62.100 -0.003 0.000 1.090 95 T CB -0.914 67.945 68.868 -0.016 0.000 1.112 95 T HN 0.547 nan 8.240 nan 0.000 0.779 96 T N -0.894 113.661 114.554 0.003 0.000 2.831 96 T HA 0.455 4.805 4.350 -0.000 0.000 0.287 96 T C 1.050 175.751 174.700 0.001 0.000 1.070 96 T CA -1.030 61.071 62.100 0.001 0.000 1.010 96 T CB 1.661 70.529 68.868 0.000 0.000 1.264 96 T HN 0.204 nan 8.240 nan 0.000 0.532 97 E N 0.268 120.468 120.200 -0.001 0.000 2.085 97 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 97 E C 1.944 178.545 176.600 0.002 0.000 0.994 97 E CA 1.411 57.811 56.400 -0.000 0.000 0.801 97 E CB 0.010 29.709 29.700 -0.002 0.000 0.743 97 E HN 0.570 nan 8.360 nan 0.000 0.453 98 E N -0.051 120.151 120.200 0.002 0.000 2.072 98 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 98 E C 2.252 178.857 176.600 0.008 0.000 0.985 98 E CA 1.016 57.418 56.400 0.004 0.000 0.801 98 E CB -0.539 29.163 29.700 0.003 0.000 0.750 98 E HN 0.355 nan 8.360 nan 0.000 0.452 99 G N 1.270 110.075 108.800 0.009 0.000 2.442 99 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 99 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 99 G C 1.576 176.484 174.900 0.014 0.000 1.141 99 G CA 0.481 45.589 45.100 0.013 0.000 0.763 99 G HN 0.132 nan 8.290 nan 0.000 0.554 100 L N 0.526 121.754 121.223 0.009 0.000 2.027 100 L HA 0.069 4.409 4.340 -0.000 0.000 0.206 100 L C 2.811 179.687 176.870 0.009 0.000 1.074 100 L CA 1.611 56.456 54.840 0.008 0.000 0.745 100 L CB -0.679 41.383 42.059 0.005 0.000 0.898 100 L HN 0.192 nan 8.230 nan 0.000 0.433 101 K N -0.964 119.440 120.400 0.008 0.000 2.057 101 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 101 K C 2.101 178.707 176.600 0.011 0.000 1.049 101 K CA 1.398 57.690 56.287 0.008 0.000 0.931 101 K CB -0.353 32.151 32.500 0.006 0.000 0.714 101 K HN 0.324 nan 8.250 nan 0.000 0.440 102 A N 1.113 123.941 122.820 0.013 0.000 1.873 102 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 102 A C 2.414 180.011 177.584 0.021 0.000 1.186 102 A CA 1.619 53.666 52.037 0.018 0.000 0.616 102 A CB -1.215 17.797 19.000 0.020 0.000 0.823 102 A HN 0.560 nan 8.150 nan 0.000 0.442 103 C N -0.535 118.778 119.300 0.022 0.000 2.413 103 C HA -0.122 4.338 4.460 -0.000 0.000 0.276 103 C C 2.649 177.651 174.990 0.020 0.000 1.248 103 C CA 1.786 60.820 59.018 0.026 0.000 1.742 103 C CB -0.964 26.791 27.740 0.025 0.000 2.017 103 C HN 0.516 nan 8.230 nan 0.000 0.481 104 K N 0.655 121.063 120.400 0.015 0.000 2.026 104 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 104 K C 2.333 178.940 176.600 0.012 0.000 1.048 104 K CA 1.634 57.928 56.287 0.011 0.000 0.929 104 K CB -0.506 31.999 32.500 0.008 0.000 0.713 104 K HN 0.608 nan 8.250 nan 0.000 0.439 105 R N 0.077 120.585 120.500 0.014 0.000 2.066 105 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 105 R C 2.568 178.879 176.300 0.018 0.000 1.131 105 R CA 1.166 57.274 56.100 0.014 0.000 0.955 105 R CB -0.342 29.966 30.300 0.013 0.000 0.851 105 R HN 0.115 nan 8.270 nan 0.000 0.432 106 L N 0.582 121.819 121.223 0.023 0.000 2.017 106 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 106 L C 2.661 179.548 176.870 0.028 0.000 1.073 106 L CA 1.647 56.504 54.840 0.029 0.000 0.745 106 L CB -0.627 41.454 42.059 0.037 0.000 0.894 106 L HN 0.314 nan 8.230 nan 0.000 0.432 107 S N 0.069 115.785 115.700 0.026 0.000 2.399 107 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 107 S C 2.124 176.733 174.600 0.016 0.000 1.022 107 S CA 0.831 59.044 58.200 0.022 0.000 0.983 107 S CB -0.452 62.758 63.200 0.016 0.000 0.803 107 S HN 0.354 nan 8.310 nan 0.000 0.480 108 A N 1.708 124.536 122.820 0.013 0.000 1.969 108 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 108 A C 1.960 179.551 177.584 0.011 0.000 1.169 108 A CA 1.284 53.327 52.037 0.010 0.000 0.635 108 A CB -0.564 18.442 19.000 0.009 0.000 0.810 108 A HN 0.645 nan 8.150 nan 0.000 0.445 109 E N -1.191 119.018 120.200 0.015 0.000 2.463 109 E HA 0.279 4.629 4.350 -0.000 0.000 0.191 109 E C 0.971 177.582 176.600 0.018 0.000 1.083 109 E CA 0.252 56.661 56.400 0.015 0.000 0.872 109 E CB -0.248 29.463 29.700 0.018 0.000 0.966 109 E HN 0.717 nan 8.360 nan 0.000 0.491 110 G N 1.367 110.178 108.800 0.018 0.000 2.143 110 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 110 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 110 G C 0.174 175.092 174.900 0.031 0.000 0.991 110 G CA -0.095 45.018 45.100 0.021 0.000 0.689 110 G HN 0.274 nan 8.290 nan 0.000 0.522 111 I N 0.893 121.485 120.570 0.036 0.000 2.331 111 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 111 I C 0.738 176.893 176.117 0.064 0.000 0.998 111 I CA -0.639 60.691 61.300 0.050 0.000 1.267 111 I CB 1.158 39.187 38.000 0.048 0.000 1.386 111 I HN -0.056 nan 8.210 nan 0.000 0.476 112 K N 5.262 125.716 120.400 0.089 0.000 2.368 112 K HA 0.380 4.700 4.320 -0.000 0.000 0.282 112 K C -0.821 175.869 176.600 0.150 0.000 1.035 112 K CA -0.280 56.084 56.287 0.128 0.000 0.973 112 K CB 1.357 33.974 32.500 0.196 0.000 0.957 112 K HN 0.312 nan 8.250 nan 0.000 0.474 113 V N 3.087 123.092 119.914 0.152 0.000 2.495 113 V HA 0.161 4.281 4.120 -0.000 0.000 0.298 113 V C -0.227 175.998 176.094 0.218 0.000 1.031 113 V CA -0.961 61.427 62.300 0.146 0.000 0.871 113 V CB 1.617 33.494 31.823 0.090 0.000 0.988 113 V HN 0.779 nan 8.190 nan 0.000 0.432 114 N N 4.640 123.452 118.700 0.187 0.000 2.485 114 N HA 0.339 5.079 4.740 -0.000 0.000 0.243 114 N C -0.516 175.065 175.510 0.118 0.000 0.987 114 N CA -0.798 52.363 53.050 0.184 0.000 0.940 114 N CB 0.541 39.083 38.487 0.091 0.000 1.122 114 N HN 0.484 nan 8.380 nan 0.000 0.509 115 M N 2.467 122.130 119.600 0.106 0.000 2.143 115 M HA 0.146 4.626 4.480 -0.000 0.000 0.348 115 M C 0.609 176.943 176.300 0.057 0.000 1.375 115 M CA 0.100 55.438 55.300 0.064 0.000 1.124 115 M CB 0.296 32.920 32.600 0.041 0.000 1.669 115 M HN 0.467 nan 8.290 nan 0.000 0.469 116 T N 2.685 117.270 114.554 0.052 0.000 2.844 116 T HA 0.608 4.958 4.350 -0.000 0.000 0.274 116 T C 0.373 175.016 174.700 -0.095 0.000 0.991 116 T CA -0.450 61.691 62.100 0.069 0.000 0.983 116 T CB 0.629 69.600 68.868 0.172 0.000 1.310 116 T HN 0.569 nan 8.240 nan 0.000 0.596 117 L N 0.468 121.477 121.223 -0.357 0.000 3.717 117 L HA -0.122 4.218 4.340 -0.000 0.000 0.414 117 L C -0.201 176.310 176.870 -0.598 0.000 1.228 117 L CA 0.724 55.176 54.840 -0.648 0.000 0.918 117 L CB -2.228 39.721 42.059 -0.183 0.000 1.865 117 L HN 0.567 nan 8.230 nan 0.000 0.922 118 I N -0.358 119.808 120.570 -0.673 0.000 2.325 118 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 118 I C 1.000 176.668 176.117 -0.749 0.000 1.019 118 I CA 0.004 61.036 61.300 -0.446 0.000 1.302 118 I CB 0.611 38.494 38.000 -0.195 0.000 1.401 118 I HN 0.025 nan 8.210 nan 0.000 0.485 119 F N 3.712 123.613 119.950 -0.083 0.000 2.724 119 F HA 0.174 4.701 4.527 -0.000 0.000 0.310 119 F C 0.704 176.464 175.800 -0.066 0.000 1.107 119 F CA -0.270 57.686 58.000 -0.074 0.000 1.218 119 F CB 0.516 39.446 39.000 -0.118 0.000 1.042 119 F HN 0.443 nan 8.300 nan 0.000 0.540 120 S N -1.040 114.687 115.700 0.044 0.000 2.547 120 S HA 0.697 5.167 4.470 -0.000 0.000 0.270 120 S C 0.463 175.064 174.600 0.003 0.000 1.150 120 S CA -0.331 57.881 58.200 0.021 0.000 0.850 120 S CB 1.364 64.570 63.200 0.010 0.000 1.118 120 S HN 0.009 nan 8.310 nan 0.000 0.461 121 A N 2.087 124.911 122.820 0.006 0.000 1.940 121 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 121 A C 1.908 179.491 177.584 -0.001 0.000 1.176 121 A CA 1.886 53.924 52.037 0.003 0.000 0.631 121 A CB -1.235 17.771 19.000 0.010 0.000 0.814 121 A HN 0.812 nan 8.150 nan 0.000 0.446 122 N N -0.007 118.693 118.700 -0.000 0.000 2.104 122 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 122 N C 1.887 177.394 175.510 -0.004 0.000 1.024 122 N CA 1.717 54.766 53.050 -0.002 0.000 0.853 122 N CB -0.489 37.996 38.487 -0.003 0.000 1.008 122 N HN 0.684 nan 8.380 nan 0.000 0.424 123 Q N 0.109 119.907 119.800 -0.004 0.000 2.124 123 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 123 Q C 2.057 178.049 176.000 -0.012 0.000 0.977 123 Q CA 1.394 57.192 55.803 -0.007 0.000 0.850 123 Q CB -0.124 28.610 28.738 -0.007 0.000 0.901 123 Q HN 0.404 nan 8.270 nan 0.000 0.429 124 A N 0.817 123.627 122.820 -0.015 0.000 1.902 124 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 124 A C 2.023 179.602 177.584 -0.010 0.000 1.181 124 A CA 1.088 53.116 52.037 -0.015 0.000 0.623 124 A CB -0.535 18.456 19.000 -0.016 0.000 0.818 124 A HN 0.343 nan 8.150 nan 0.000 0.443 125 L N -0.248 120.971 121.223 -0.008 0.000 2.056 125 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 125 L C 2.272 179.138 176.870 -0.006 0.000 1.078 125 L CA 1.573 56.409 54.840 -0.007 0.000 0.749 125 L CB -0.513 41.544 42.059 -0.005 0.000 0.901 125 L HN 0.399 nan 8.230 nan 0.000 0.433 126 L N -0.661 120.559 121.223 -0.005 0.000 2.017 126 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 126 L C 2.698 179.566 176.870 -0.003 0.000 1.073 126 L CA 1.338 56.176 54.840 -0.004 0.000 0.745 126 L CB -0.980 41.077 42.059 -0.003 0.000 0.894 126 L HN 0.387 nan 8.230 nan 0.000 0.432 127 A N 0.025 122.843 122.820 -0.003 0.000 1.883 127 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 127 A C 2.520 180.103 177.584 -0.002 0.000 1.186 127 A CA 2.001 54.039 52.037 0.001 0.000 0.624 127 A CB -0.842 18.160 19.000 0.003 0.000 0.822 127 A HN 0.436 nan 8.150 nan 0.000 0.444 128 A N -0.977 121.838 122.820 -0.007 0.000 1.908 128 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 128 A C 2.181 179.757 177.584 -0.013 0.000 1.181 128 A CA 1.739 53.767 52.037 -0.015 0.000 0.627 128 A CB -0.458 18.531 19.000 -0.018 0.000 0.818 128 A HN 0.330 nan 8.150 nan 0.000 0.445 129 R N -0.238 120.257 120.500 -0.009 0.000 2.120 129 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 129 R C 2.015 178.312 176.300 -0.005 0.000 1.123 129 R CA 1.228 57.323 56.100 -0.007 0.000 0.975 129 R CB -1.214 29.082 30.300 -0.005 0.000 0.866 129 R HN 0.503 nan 8.270 nan 0.000 0.446 130 A N -0.907 121.911 122.820 -0.003 0.000 2.238 130 A HA 0.281 4.601 4.320 -0.000 0.000 0.208 130 A C 1.220 178.805 177.584 0.001 0.000 1.177 130 A CA 0.953 52.990 52.037 0.001 0.000 0.804 130 A CB -0.126 18.876 19.000 0.004 0.000 0.823 130 A HN 0.394 nan 8.150 nan 0.000 0.482 131 G N -2.148 106.650 108.800 -0.004 0.000 2.176 131 G HA2 0.128 4.088 3.960 -0.000 0.000 0.232 131 G HA3 0.128 4.088 3.960 -0.000 0.000 0.232 131 G C 0.466 175.361 174.900 -0.008 0.000 0.986 131 G CA 0.122 45.218 45.100 -0.007 0.000 0.643 131 G HN 1.586 nan 8.290 nan 0.000 0.522 132 A N 0.238 123.056 122.820 -0.004 0.000 2.531 132 A HA 0.637 4.957 4.320 -0.000 0.000 0.236 132 A C 1.512 179.068 177.584 -0.046 0.000 1.062 132 A CA 1.457 53.496 52.037 0.004 0.000 0.760 132 A CB 0.412 19.423 19.000 0.019 0.000 0.995 132 A HN 0.920 nan 8.150 nan 0.000 0.501 133 S N -0.052 115.612 115.700 -0.061 0.000 2.470 133 S HA 0.220 4.690 4.470 -0.000 0.000 0.222 133 S C -0.476 173.786 174.600 -0.563 0.000 1.024 133 S CA 0.771 58.794 58.200 -0.295 0.000 0.931 133 S CB -0.119 62.914 63.200 -0.280 0.000 0.791 133 S HN 0.652 nan 8.310 nan 0.000 0.513 134 Y N 0.156 120.460 120.300 0.007 0.000 2.524 134 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 134 Y C -0.572 175.323 175.900 -0.008 0.000 1.005 134 Y CA -1.587 56.509 58.100 -0.006 0.000 1.025 134 Y CB 1.465 39.923 38.460 -0.004 0.000 1.275 134 Y HN -0.132 nan 8.280 nan 0.000 0.460 135 V N -1.132 118.859 119.914 0.129 0.000 2.656 135 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 135 V C -0.658 175.466 176.094 0.050 0.000 1.051 135 V CA -0.776 61.562 62.300 0.064 0.000 0.893 135 V CB 1.763 33.598 31.823 0.019 0.000 0.999 135 V HN 0.725 nan 8.190 nan 0.000 0.426 136 S N 6.317 122.045 115.700 0.048 0.000 2.406 136 S HA 0.500 4.970 4.470 -0.000 0.000 0.224 136 S C -2.567 172.091 174.600 0.096 0.000 1.426 136 S CA -0.894 57.335 58.200 0.048 0.000 1.179 136 S CB 1.016 64.267 63.200 0.085 0.000 1.042 136 S HN 0.851 nan 8.310 nan 0.000 0.479 137 P HA 0.319 nan 4.420 nan 0.000 0.278 137 P C -1.037 176.322 177.300 0.099 0.000 1.238 137 P CA -0.505 62.587 63.100 -0.013 0.000 0.794 137 P CB 0.508 32.175 31.700 -0.054 0.000 0.955 138 F N 2.278 122.001 119.950 -0.379 0.000 2.303 138 F HA 0.166 4.693 4.527 -0.000 0.000 0.368 138 F C 1.390 177.138 175.800 -0.088 0.000 1.105 138 F CA -0.521 57.353 58.000 -0.210 0.000 1.153 138 F CB 0.041 38.948 39.000 -0.155 0.000 1.362 138 F HN 0.069 nan 8.300 nan 0.000 0.511 139 L N 2.667 123.847 121.223 -0.072 0.000 1.976 139 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 139 L C 2.594 179.447 176.870 -0.029 0.000 1.071 139 L CA 2.190 56.938 54.840 -0.154 0.000 0.746 139 L CB -1.273 40.450 42.059 -0.561 0.000 0.890 139 L HN 0.696 nan 8.230 nan 0.000 0.432 140 G N -0.853 107.923 108.800 -0.041 0.000 2.446 140 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 140 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 140 G C 1.764 176.788 174.900 0.206 0.000 1.168 140 G CA 0.700 45.894 45.100 0.156 0.000 0.771 140 G HN 0.307 nan 8.290 nan 0.000 0.551 141 R N -0.250 120.409 120.500 0.265 0.000 2.193 141 R HA 0.016 4.356 4.340 -0.000 0.000 0.229 141 R C 2.495 178.938 176.300 0.237 0.000 1.110 141 R CA 0.792 57.061 56.100 0.282 0.000 0.988 141 R CB -0.260 30.297 30.300 0.429 0.000 0.871 141 R HN 0.359 nan 8.270 nan 0.000 0.458 142 V N 1.079 121.157 119.914 0.274 0.000 2.346 142 V HA -0.168 3.952 4.120 -0.000 0.000 0.244 142 V C 1.549 177.788 176.094 0.243 0.000 1.037 142 V CA 1.650 64.097 62.300 0.245 0.000 1.029 142 V CB -0.286 31.694 31.823 0.262 0.000 0.663 142 V HN 0.194 nan 8.190 nan 0.000 0.454 143 D N 0.233 120.773 120.400 0.234 0.000 2.182 143 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 143 D C 1.822 178.233 176.300 0.185 0.000 0.986 143 D CA 1.286 55.420 54.000 0.222 0.000 0.847 143 D CB -0.322 40.625 40.800 0.245 0.000 0.942 143 D HN 0.376 nan 8.370 nan 0.000 0.467 144 D N 0.529 121.032 120.400 0.172 0.000 2.190 144 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 144 D C 1.843 178.215 176.300 0.120 0.000 0.992 144 D CA 0.575 54.655 54.000 0.133 0.000 0.854 144 D CB -0.112 40.760 40.800 0.121 0.000 0.936 144 D HN 0.468 nan 8.370 nan 0.000 0.462 145 I N -3.382 117.276 120.570 0.146 0.000 3.884 145 I HA 0.258 4.428 4.170 -0.000 0.000 0.330 145 I C -0.112 176.163 176.117 0.263 0.000 1.451 145 I CA -0.218 61.176 61.300 0.157 0.000 1.165 145 I CB 0.282 38.342 38.000 0.101 0.000 1.097 145 I HN -0.299 nan 8.210 nan 0.000 0.404 146 S N -0.532 115.295 115.700 0.212 0.000 3.482 146 S HA -0.163 4.307 4.470 -0.000 0.000 0.294 146 S C -0.274 174.405 174.600 0.133 0.000 1.244 146 S CA 0.902 59.193 58.200 0.152 0.000 0.911 146 S CB -1.677 61.575 63.200 0.087 0.000 1.070 146 S HN 0.799 nan 8.310 nan 0.000 0.614 147 W N 1.216 122.549 121.300 0.054 0.000 2.655 147 W HA 0.584 5.244 4.660 -0.000 0.000 0.358 147 W C 0.007 176.571 176.519 0.075 0.000 1.100 147 W CA -0.585 56.794 57.345 0.057 0.000 1.195 147 W CB 0.416 29.908 29.460 0.055 0.000 1.403 147 W HN -0.027 nan 8.180 nan 0.000 0.589 148 D N 0.773 121.335 120.400 0.269 0.000 2.374 148 D HA 0.139 4.779 4.640 -0.000 0.000 0.240 148 D C 1.334 177.766 176.300 0.220 0.000 1.229 148 D CA 0.303 54.422 54.000 0.199 0.000 0.895 148 D CB 1.144 42.019 40.800 0.125 0.000 1.046 148 D HN 0.578 nan 8.370 nan 0.000 0.498 149 G N 2.955 111.880 108.800 0.209 0.000 2.432 149 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 149 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 149 G C 1.394 176.349 174.900 0.093 0.000 1.135 149 G CA 0.690 45.880 45.100 0.150 0.000 0.767 149 G HN 0.574 nan 8.290 nan 0.000 0.550 150 G N 0.211 109.082 108.800 0.117 0.000 2.443 150 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.219 150 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.219 150 G C 1.622 176.569 174.900 0.078 0.000 1.131 150 G CA 1.009 46.163 45.100 0.090 0.000 0.775 150 G HN 0.407 nan 8.290 nan 0.000 0.547 151 E N -0.369 119.892 120.200 0.102 0.000 2.158 151 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 151 E C 2.293 178.947 176.600 0.091 0.000 0.982 151 E CA -0.024 56.434 56.400 0.098 0.000 0.823 151 E CB -0.248 29.526 29.700 0.125 0.000 0.766 151 E HN 0.316 nan 8.360 nan 0.000 0.468 152 L N 0.308 121.592 121.223 0.100 0.000 1.989 152 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 152 L C 2.070 178.964 176.870 0.039 0.000 1.071 152 L CA 1.591 56.477 54.840 0.076 0.000 0.749 152 L CB -0.918 41.191 42.059 0.084 0.000 0.890 152 L HN 0.258 nan 8.230 nan 0.000 0.431 153 L N -0.114 121.123 121.223 0.024 0.000 2.046 153 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 153 L C 2.769 179.645 176.870 0.010 0.000 1.077 153 L CA 2.041 56.881 54.840 0.000 0.000 0.747 153 L CB -0.812 41.235 42.059 -0.020 0.000 0.896 153 L HN 0.408 nan 8.230 nan 0.000 0.432 154 R N -0.460 120.055 120.500 0.025 0.000 2.083 154 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 154 R C 2.208 178.522 176.300 0.024 0.000 1.137 154 R CA 2.056 58.171 56.100 0.026 0.000 0.951 154 R CB -0.283 30.039 30.300 0.037 0.000 0.851 154 R HN 0.534 nan 8.270 nan 0.000 0.434 155 E N 0.116 120.335 120.200 0.031 0.000 2.077 155 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 155 E C 2.103 178.712 176.600 0.015 0.000 0.989 155 E CA 1.417 57.833 56.400 0.027 0.000 0.800 155 E CB -0.079 29.642 29.700 0.036 0.000 0.746 155 E HN 0.439 nan 8.360 nan 0.000 0.452 156 I N 0.567 121.143 120.570 0.010 0.000 2.179 156 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 156 I C 2.371 178.486 176.117 -0.002 0.000 1.088 156 I CA 0.794 62.094 61.300 0.000 0.000 1.357 156 I CB -0.175 37.821 38.000 -0.007 0.000 1.051 156 I HN -0.006 nan 8.210 nan 0.000 0.409 157 V N 0.669 120.582 119.914 -0.002 0.000 2.307 157 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 157 V C 2.345 178.438 176.094 -0.001 0.000 1.045 157 V CA 1.829 64.127 62.300 -0.004 0.000 1.024 157 V CB -0.625 31.195 31.823 -0.004 0.000 0.651 157 V HN 0.413 nan 8.190 nan 0.000 0.449 158 E N -0.354 119.849 120.200 0.005 0.000 2.077 158 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 158 E C 2.169 178.771 176.600 0.004 0.000 0.989 158 E CA 1.793 58.196 56.400 0.006 0.000 0.800 158 E CB -0.237 29.469 29.700 0.011 0.000 0.746 158 E HN 0.582 nan 8.360 nan 0.000 0.452 159 M N 0.866 120.469 119.600 0.004 0.000 2.065 159 M HA -0.220 4.259 4.480 -0.000 0.000 0.259 159 M C 2.210 178.509 176.300 -0.002 0.000 1.069 159 M CA 1.716 57.018 55.300 0.002 0.000 1.110 159 M CB -0.157 32.444 32.600 0.003 0.000 1.328 159 M HN 0.073 nan 8.290 nan 0.000 0.405 160 I N 0.221 120.788 120.570 -0.005 0.000 2.194 160 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 160 I C 2.503 178.614 176.117 -0.009 0.000 1.093 160 I CA 1.675 62.969 61.300 -0.010 0.000 1.355 160 I CB -0.507 37.485 38.000 -0.014 0.000 1.046 160 I HN 0.509 nan 8.210 nan 0.000 0.413 161 Q N -0.138 119.658 119.800 -0.006 0.000 2.046 161 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 161 Q C 2.446 178.444 176.000 -0.003 0.000 0.975 161 Q CA 1.462 57.262 55.803 -0.005 0.000 0.836 161 Q CB -0.160 28.577 28.738 -0.002 0.000 0.896 161 Q HN 0.359 nan 8.270 nan 0.000 0.428 162 V N 1.175 121.088 119.914 -0.001 0.000 2.295 162 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 162 V C 1.984 178.077 176.094 -0.002 0.000 1.049 162 V CA 1.590 63.890 62.300 -0.000 0.000 1.024 162 V CB -0.377 31.447 31.823 0.002 0.000 0.648 162 V HN 0.372 nan 8.190 nan 0.000 0.447 163 Q N -0.972 118.826 119.800 -0.003 0.000 2.444 163 Q HA -0.013 4.327 4.340 -0.000 0.000 0.206 163 Q C 0.592 176.587 176.000 -0.007 0.000 0.948 163 Q CA 0.188 55.989 55.803 -0.005 0.000 0.946 163 Q CB -0.324 28.411 28.738 -0.005 0.000 1.027 163 Q HN 0.630 nan 8.270 nan 0.000 0.513 164 D N 0.472 120.867 120.400 -0.008 0.000 2.708 164 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 164 D C -0.752 175.539 176.300 -0.015 0.000 1.146 164 D CA 0.455 54.449 54.000 -0.010 0.000 0.662 164 D CB -0.956 39.839 40.800 -0.008 0.000 1.059 164 D HN 0.278 nan 8.370 nan 0.000 0.428 165 L N -0.157 121.055 121.223 -0.017 0.000 2.350 165 L HA 0.219 4.559 4.340 -0.000 0.000 0.275 165 L C -0.796 176.054 176.870 -0.033 0.000 1.099 165 L CA -1.565 53.261 54.840 -0.024 0.000 0.808 165 L CB 0.469 42.514 42.059 -0.023 0.000 1.149 165 L HN -0.193 nan 8.230 nan 0.000 0.442 166 P HA -0.079 nan 4.420 nan 0.000 0.219 166 P C 0.495 177.745 177.300 -0.083 0.000 1.150 166 P CA 0.349 63.416 63.100 -0.055 0.000 0.814 166 P CB 0.221 31.888 31.700 -0.053 0.000 0.787 167 V N 1.070 120.933 119.914 -0.085 0.000 2.843 167 V HA -0.124 3.996 4.120 -0.000 0.000 0.305 167 V C 0.460 176.485 176.094 -0.116 0.000 1.120 167 V CA 0.592 62.822 62.300 -0.116 0.000 1.254 167 V CB -0.107 31.672 31.823 -0.074 0.000 0.901 167 V HN 0.059 nan 8.190 nan 0.000 0.503 168 K N 4.754 125.046 120.400 -0.180 0.000 2.110 168 K HA 0.608 4.928 4.320 -0.000 0.000 0.263 168 K C -1.022 175.576 176.600 -0.003 0.000 0.975 168 K CA -0.718 55.510 56.287 -0.098 0.000 0.895 168 K CB 2.003 34.426 32.500 -0.127 0.000 1.060 168 K HN 0.543 nan 8.250 nan 0.000 0.448 169 V N 4.298 124.217 119.914 0.009 0.000 2.398 169 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 169 V C -0.098 175.987 176.094 -0.016 0.000 1.026 169 V CA -0.702 61.601 62.300 0.005 0.000 0.868 169 V CB 1.141 32.953 31.823 -0.018 0.000 0.982 169 V HN 0.612 nan 8.190 nan 0.000 0.443 170 I N 4.215 124.765 120.570 -0.032 0.000 2.354 170 I HA 0.531 4.701 4.170 -0.000 0.000 0.286 170 I C 0.552 176.588 176.117 -0.135 0.000 1.007 170 I CA -0.518 60.708 61.300 -0.124 0.000 1.167 170 I CB 1.637 39.540 38.000 -0.161 0.000 1.320 170 I HN 0.681 nan 8.210 nan 0.000 0.458 171 A N 5.726 128.453 122.820 -0.155 0.000 2.404 171 A HA 0.736 5.056 4.320 -0.000 0.000 0.273 171 A C 0.207 177.651 177.584 -0.232 0.000 1.144 171 A CA -0.064 51.870 52.037 -0.171 0.000 0.806 171 A CB 0.270 19.176 19.000 -0.156 0.000 1.080 171 A HN 0.820 nan 8.150 nan 0.000 0.509 172 A N 1.870 124.506 122.820 -0.308 0.000 2.392 172 A HA 0.806 5.126 4.320 -0.000 0.000 0.283 172 A C 0.821 178.097 177.584 -0.515 0.000 1.197 172 A CA 0.072 51.836 52.037 -0.454 0.000 0.895 172 A CB 0.533 19.120 19.000 -0.688 0.000 1.400 172 A HN 2.194 nan 8.150 nan 0.000 0.461 173 S N -0.919 114.443 115.700 -0.563 0.000 3.706 173 S HA -0.110 4.360 4.470 -0.000 0.000 0.363 173 S C -0.046 174.420 174.600 -0.223 0.000 0.999 173 S CA 0.279 58.268 58.200 -0.351 0.000 1.143 173 S CB -1.647 61.389 63.200 -0.275 0.000 0.902 173 S HN 0.600 nan 8.310 nan 0.000 0.476 174 I N 2.534 122.993 120.570 -0.184 0.000 2.396 174 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 174 I C 1.579 177.714 176.117 0.031 0.000 1.056 174 I CA 0.145 61.388 61.300 -0.095 0.000 1.365 174 I CB 0.987 38.928 38.000 -0.100 0.000 1.407 174 I HN 0.370 nan 8.210 nan 0.000 0.509 175 R N 4.482 125.090 120.500 0.180 0.000 2.221 175 R HA 0.132 4.472 4.340 -0.000 0.000 0.195 175 R C 0.013 176.319 176.300 0.009 0.000 0.956 175 R CA 0.435 56.576 56.100 0.068 0.000 1.064 175 R CB 0.142 30.514 30.300 0.121 0.000 1.049 175 R HN 0.820 nan 8.270 nan 0.000 0.534 176 H N -3.966 115.101 119.070 -0.005 0.000 2.966 176 H HA 0.391 4.947 4.556 -0.000 0.000 0.330 176 H C -2.535 172.766 175.328 -0.045 0.000 1.292 176 H CA -1.951 54.056 56.048 -0.069 0.000 1.127 176 H CB 0.706 30.378 29.762 -0.150 0.000 1.863 176 H HN -0.361 nan 8.280 nan 0.000 0.543 177 P HA -0.130 nan 4.420 nan 0.000 0.217 177 P C 1.251 178.633 177.300 0.136 0.000 1.148 177 P CA 1.144 64.303 63.100 0.098 0.000 0.828 177 P CB 0.251 31.992 31.700 0.069 0.000 0.783 178 R N -1.718 118.958 120.500 0.293 0.000 2.193 178 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 178 R C 2.113 178.536 176.300 0.205 0.000 1.055 178 R CA 0.981 57.209 56.100 0.214 0.000 0.995 178 R CB -1.308 29.087 30.300 0.158 0.000 0.893 178 R HN 0.506 nan 8.270 nan 0.000 0.459 179 H N -0.422 118.652 119.070 0.007 0.000 2.353 179 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 179 H C 1.981 177.258 175.328 -0.086 0.000 1.090 179 H CA 1.247 57.208 56.048 -0.145 0.000 1.327 179 H CB 0.455 29.988 29.762 -0.381 0.000 1.383 179 H HN -0.116 nan 8.280 nan 0.000 0.508 180 V N 0.189 120.132 119.914 0.049 0.000 2.295 180 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 180 V C 2.325 178.419 176.094 -0.001 0.000 1.049 180 V CA 2.214 64.503 62.300 -0.020 0.000 1.024 180 V CB -0.694 31.089 31.823 -0.066 0.000 0.648 180 V HN 0.521 nan 8.190 nan 0.000 0.447 181 T N -0.454 114.115 114.554 0.026 0.000 2.746 181 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 181 T C 1.821 176.540 174.700 0.031 0.000 1.039 181 T CA 1.771 63.887 62.100 0.026 0.000 1.142 181 T CB -0.253 68.637 68.868 0.038 0.000 0.866 181 T HN 0.571 nan 8.240 nan 0.000 0.444 182 E N 0.949 121.181 120.200 0.053 0.000 2.031 182 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 182 E C 2.609 179.223 176.600 0.024 0.000 0.994 182 E CA 1.029 57.460 56.400 0.051 0.000 0.800 182 E CB -0.267 29.487 29.700 0.091 0.000 0.752 182 E HN 0.475 nan 8.360 nan 0.000 0.447 183 A N 1.287 124.111 122.820 0.007 0.000 1.908 183 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 183 A C 2.346 179.921 177.584 -0.016 0.000 1.181 183 A CA 1.927 53.952 52.037 -0.020 0.000 0.627 183 A CB -0.682 18.287 19.000 -0.052 0.000 0.818 183 A HN 0.323 nan 8.150 nan 0.000 0.445 184 A N -0.539 122.275 122.820 -0.011 0.000 1.898 184 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 184 A C 2.161 179.746 177.584 0.001 0.000 1.181 184 A CA 1.368 53.401 52.037 -0.007 0.000 0.620 184 A CB -0.506 18.491 19.000 -0.006 0.000 0.819 184 A HN 0.464 nan 8.150 nan 0.000 0.442 185 L N -0.703 120.524 121.223 0.007 0.000 2.093 185 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 185 L C 2.452 179.327 176.870 0.009 0.000 1.085 185 L CA 0.795 55.641 54.840 0.010 0.000 0.755 185 L CB -0.425 41.643 42.059 0.016 0.000 0.904 185 L HN 0.365 nan 8.230 nan 0.000 0.435 186 L N -0.602 120.626 121.223 0.008 0.000 2.141 186 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 186 L C 1.468 178.339 176.870 0.002 0.000 1.094 186 L CA 1.119 55.963 54.840 0.007 0.000 0.763 186 L CB -0.437 41.626 42.059 0.006 0.000 0.908 186 L HN 0.522 nan 8.230 nan 0.000 0.437 187 G N -0.987 107.812 108.800 -0.002 0.000 2.151 187 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.140 187 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.140 187 G C 0.255 175.148 174.900 -0.010 0.000 1.020 187 G CA -0.280 44.818 45.100 -0.004 0.000 0.688 187 G HN 0.446 nan 8.290 nan 0.000 0.500 188 A N 0.011 122.820 122.820 -0.018 0.000 2.483 188 A HA 0.535 4.854 4.320 -0.000 0.000 0.238 188 A C 1.072 178.640 177.584 -0.028 0.000 1.070 188 A CA 1.189 53.209 52.037 -0.029 0.000 0.770 188 A CB 0.237 19.209 19.000 -0.046 0.000 1.008 188 A HN 0.295 nan 8.150 nan 0.000 0.497 189 D N 0.314 120.698 120.400 -0.027 0.000 2.194 189 D HA 0.163 4.803 4.640 -0.000 0.000 0.204 189 D C 0.165 176.439 176.300 -0.042 0.000 0.964 189 D CA 1.258 55.249 54.000 -0.015 0.000 0.846 189 D CB 0.026 40.830 40.800 0.007 0.000 0.962 189 D HN 0.549 nan 8.370 nan 0.000 0.490 190 I N -0.492 120.018 120.570 -0.101 0.000 2.894 190 I HA 0.562 4.732 4.170 -0.000 0.000 0.302 190 I C -1.418 174.572 176.117 -0.212 0.000 1.188 190 I CA -1.288 59.885 61.300 -0.211 0.000 1.014 190 I CB 2.506 40.228 38.000 -0.464 0.000 1.242 190 I HN -0.219 nan 8.210 nan 0.000 0.430 191 A N 2.287 124.985 122.820 -0.203 0.000 2.353 191 A HA 0.735 5.055 4.320 -0.000 0.000 0.299 191 A C -0.748 176.756 177.584 -0.135 0.000 1.089 191 A CA -0.523 51.414 52.037 -0.166 0.000 0.736 191 A CB 1.719 20.642 19.000 -0.129 0.000 1.195 191 A HN 0.592 nan 8.150 nan 0.000 0.447 192 T N 3.892 118.367 114.554 -0.132 0.000 2.797 192 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 192 T C -0.339 174.340 174.700 -0.036 0.000 0.991 192 T CA -0.398 61.694 62.100 -0.013 0.000 0.979 192 T CB 0.205 69.066 68.868 -0.012 0.000 0.943 192 T HN 0.958 nan 8.240 nan 0.000 0.444 193 M N 4.288 123.915 119.600 0.046 0.000 2.618 193 M HA 0.723 5.203 4.480 -0.000 0.000 0.281 193 M C -3.029 173.337 176.300 0.110 0.000 1.267 193 M CA -2.322 52.994 55.300 0.027 0.000 0.845 193 M CB 2.262 34.842 32.600 -0.033 0.000 1.732 193 M HN 0.225 nan 8.290 nan 0.000 0.461 194 P HA 0.121 nan 4.420 nan 0.000 0.274 194 P C -0.181 177.224 177.300 0.176 0.000 1.246 194 P CA 0.153 63.322 63.100 0.116 0.000 0.795 194 P CB 0.699 32.448 31.700 0.082 0.000 1.006 195 H N 2.163 121.273 119.070 0.066 0.000 2.319 195 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 195 H C 1.973 177.359 175.328 0.098 0.000 1.097 195 H CA 2.891 58.969 56.048 0.050 0.000 1.285 195 H CB -0.722 29.025 29.762 -0.025 0.000 1.368 195 H HN 0.464 nan 8.280 nan 0.000 0.495 196 A N -0.244 122.616 122.820 0.066 0.000 1.917 196 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 196 A C 2.726 180.324 177.584 0.023 0.000 1.182 196 A CA 2.015 54.064 52.037 0.021 0.000 0.633 196 A CB -0.972 18.068 19.000 0.067 0.000 0.819 196 A HN 0.345 nan 8.150 nan 0.000 0.448 197 V N -1.817 118.128 119.914 0.052 0.000 2.379 197 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 197 V C 2.233 178.360 176.094 0.055 0.000 1.044 197 V CA 1.809 64.135 62.300 0.043 0.000 1.036 197 V CB -0.911 30.924 31.823 0.019 0.000 0.664 197 V HN 0.595 nan 8.190 nan 0.000 0.453 198 F N 0.698 120.623 119.950 -0.041 0.000 2.161 198 F HA -0.191 4.336 4.527 0.000 0.000 0.300 198 F C 2.486 178.318 175.800 0.053 0.000 1.089 198 F CA 1.457 59.444 58.000 -0.021 0.000 1.282 198 F CB 0.053 38.973 39.000 -0.132 0.000 1.010 198 F HN 0.014 nan 8.300 nan 0.000 0.485 199 K N -0.322 120.173 120.400 0.158 0.000 2.288 199 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 199 K C 1.888 178.599 176.600 0.185 0.000 1.048 199 K CA 0.637 57.044 56.287 0.198 0.000 0.956 199 K CB -0.258 32.225 32.500 -0.028 0.000 0.746 199 K HN 0.343 nan 8.250 nan 0.000 0.461 200 Q N 0.610 120.483 119.800 0.121 0.000 2.212 200 Q HA 0.096 4.436 4.340 -0.000 0.000 0.199 200 Q C 2.223 178.274 176.000 0.084 0.000 0.950 200 Q CA 0.402 56.255 55.803 0.084 0.000 0.863 200 Q CB -0.006 28.767 28.738 0.058 0.000 0.944 200 Q HN 0.311 nan 8.270 nan 0.000 0.465 201 L N 0.205 121.486 121.223 0.095 0.000 2.089 201 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 201 L C 2.193 179.105 176.870 0.069 0.000 1.079 201 L CA 1.179 56.060 54.840 0.069 0.000 0.758 201 L CB -0.547 41.541 42.059 0.048 0.000 0.891 201 L HN 0.198 nan 8.230 nan 0.000 0.433 202 L N -0.742 120.525 121.223 0.074 0.000 2.418 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 202 L C 0.885 177.771 176.870 0.027 0.000 1.125 202 L CA 0.241 55.086 54.840 0.008 0.000 0.835 202 L CB -0.098 41.901 42.059 -0.099 0.000 0.953 202 L HN 0.145 nan 8.230 nan 0.000 0.454 203 K N 0.739 121.170 120.400 0.051 0.000 2.379 203 K HA 0.168 4.488 4.320 -0.000 0.000 0.284 203 K C -0.480 176.186 176.600 0.110 0.000 1.044 203 K CA 0.128 56.449 56.287 0.058 0.000 0.974 203 K CB 0.445 32.967 32.500 0.037 0.000 0.962 203 K HN 0.001 nan 8.250 nan 0.000 0.474 204 H N 3.846 122.908 119.070 -0.013 0.000 3.099 204 H HA 0.112 4.668 4.556 -0.000 0.000 0.342 204 H C -2.476 172.844 175.328 -0.014 0.000 1.054 204 H CA -1.714 54.326 56.048 -0.013 0.000 1.328 204 H CB 2.174 31.927 29.762 -0.015 0.000 1.876 204 H HN 0.269 nan 8.280 nan 0.000 0.495 205 P HA -0.107 nan 4.420 nan 0.000 0.216 205 P C 1.742 179.111 177.300 0.114 0.000 1.150 205 P CA 0.991 64.083 63.100 -0.014 0.000 0.843 205 P CB 0.396 32.029 31.700 -0.111 0.000 0.787 206 L N -1.843 119.577 121.223 0.328 0.000 2.275 206 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 206 L C 2.086 179.021 176.870 0.110 0.000 1.119 206 L CA 1.338 56.307 54.840 0.215 0.000 0.790 206 L CB -1.093 41.104 42.059 0.230 0.000 0.919 206 L HN 0.058 nan 8.230 nan 0.000 0.443 207 T N -1.133 113.493 114.554 0.120 0.000 2.851 207 T HA -0.110 4.240 4.350 -0.000 0.000 0.262 207 T C 1.407 176.121 174.700 0.024 0.000 1.043 207 T CA 1.026 63.145 62.100 0.030 0.000 1.140 207 T CB -0.083 68.792 68.868 0.012 0.000 0.872 207 T HN 0.349 nan 8.240 nan 0.000 0.446 208 D N 1.382 121.805 120.400 0.038 0.000 2.117 208 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 208 D C 2.085 178.394 176.300 0.014 0.000 0.987 208 D CA 0.893 54.904 54.000 0.018 0.000 0.829 208 D CB -0.247 40.564 40.800 0.018 0.000 0.961 208 D HN 0.358 nan 8.370 nan 0.000 0.460 209 I N 1.309 121.893 120.570 0.023 0.000 2.361 209 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 209 I C 2.517 178.641 176.117 0.010 0.000 1.133 209 I CA 1.188 62.498 61.300 0.017 0.000 1.413 209 I CB -0.349 37.665 38.000 0.023 0.000 1.073 209 I HN 0.004 nan 8.210 nan 0.000 0.424 210 G N 0.921 109.727 108.800 0.010 0.000 2.534 210 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 210 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 210 G C 0.969 175.866 174.900 -0.005 0.000 1.128 210 G CA -0.024 45.076 45.100 -0.000 0.000 0.784 210 G HN 0.124 nan 8.290 nan 0.000 0.542 211 L N 0.000 121.220 121.223 -0.005 0.000 2.949 211 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 211 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 211 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502