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 1ocx_1_C DATA FIRST_RESID 2 DATA SEQUENCE STEKEKMIAG ELYRSADETL SRDRLRARQL IHRYNHSLAE EHTLRQQILA DATA SEQUENCE DLFGQVTEAY IEPTFRCDYG YNIFLGNNFF ANFDCVMLDV CPIRIGDNCM DATA SEQUENCE LAPGVHIYTA THPIDPVARN SGAELGKPVT IGNNVWIGGR AVINPGVTIG DATA SEQUENCE DNVVVASGAV VTKDVPDNVV VGGNPARIIK KL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 T N 0.680 115.237 114.554 0.006 0.000 2.908 3 T HA 0.126 4.476 4.350 0.000 0.000 0.325 3 T C 1.164 175.877 174.700 0.022 0.000 1.092 3 T CA 0.079 62.186 62.100 0.012 0.000 1.125 3 T CB 0.393 69.261 68.868 -0.001 0.000 1.016 3 T HN 0.493 nan 8.240 nan 0.000 0.550 4 E N 1.255 121.483 120.200 0.046 0.000 2.118 4 E HA -0.139 4.211 4.350 0.000 0.000 0.195 4 E C 2.003 178.618 176.600 0.025 0.000 0.992 4 E CA 1.374 57.825 56.400 0.085 0.000 0.804 4 E CB -0.374 29.411 29.700 0.141 0.000 0.741 4 E HN 0.890 nan 8.360 nan 0.000 0.458 5 K N 1.273 121.665 120.400 -0.014 0.000 2.032 5 K HA -0.204 4.116 4.320 0.000 0.000 0.209 5 K C 2.086 178.620 176.600 -0.110 0.000 1.048 5 K CA 1.884 58.119 56.287 -0.087 0.000 0.927 5 K CB -0.022 32.438 32.500 -0.067 0.000 0.712 5 K HN 0.228 nan 8.250 nan 0.000 0.441 6 E N 0.419 120.580 120.200 -0.065 0.000 2.150 6 E HA -0.206 4.144 4.350 0.000 0.000 0.193 6 E C 1.674 178.241 176.600 -0.055 0.000 0.985 6 E CA 0.983 57.348 56.400 -0.059 0.000 0.814 6 E CB -0.085 29.591 29.700 -0.040 0.000 0.752 6 E HN 0.271 nan 8.360 nan 0.000 0.466 7 K N 0.514 120.894 120.400 -0.033 0.000 2.057 7 K HA -0.108 4.212 4.320 0.000 0.000 0.207 7 K C 2.303 178.866 176.600 -0.063 0.000 1.049 7 K CA 1.659 57.943 56.287 -0.004 0.000 0.931 7 K CB -0.264 32.275 32.500 0.066 0.000 0.714 7 K HN 0.204 nan 8.250 nan 0.000 0.440 8 M N 1.076 120.542 119.600 -0.223 0.000 2.065 8 M HA -0.202 4.278 4.480 0.000 0.000 0.259 8 M C 2.024 178.127 176.300 -0.328 0.000 1.069 8 M CA 1.778 56.723 55.300 -0.591 0.000 1.110 8 M CB -0.117 31.837 32.600 -1.076 0.000 1.328 8 M HN 0.082 nan 8.290 nan 0.000 0.405 9 I N 0.451 120.883 120.570 -0.230 0.000 2.361 9 I HA -0.203 3.967 4.170 0.000 0.000 0.251 9 I C 2.349 178.425 176.117 -0.068 0.000 1.133 9 I CA 1.093 62.319 61.300 -0.122 0.000 1.413 9 I CB -0.495 37.465 38.000 -0.066 0.000 1.073 9 I HN 0.406 nan 8.210 nan 0.000 0.424 10 A N 0.368 123.152 122.820 -0.060 0.000 2.235 10 A HA 0.233 4.553 4.320 0.000 0.000 0.208 10 A C 1.765 179.339 177.584 -0.015 0.000 1.172 10 A CA 0.814 52.834 52.037 -0.029 0.000 0.786 10 A CB -0.726 18.262 19.000 -0.021 0.000 0.804 10 A HN 0.582 nan 8.150 nan 0.000 0.479 11 G N -0.631 108.158 108.800 -0.020 0.000 2.171 11 G HA2 -0.199 3.761 3.960 0.000 0.000 0.238 11 G HA3 -0.199 3.761 3.960 0.000 0.000 0.238 11 G C -0.238 174.684 174.900 0.038 0.000 1.039 11 G CA 0.417 45.524 45.100 0.011 0.000 0.759 11 G HN 0.625 nan 8.290 nan 0.000 0.501 12 E N -1.128 119.103 120.200 0.053 0.000 2.299 12 E HA 0.662 5.012 4.350 0.000 0.000 0.260 12 E C 0.716 177.405 176.600 0.148 0.000 0.944 12 E CA -1.188 55.257 56.400 0.076 0.000 0.815 12 E CB 1.236 30.968 29.700 0.053 0.000 1.252 12 E HN 0.197 nan 8.360 nan 0.000 0.418 13 L N 2.618 123.909 121.223 0.113 0.000 2.540 13 L HA 0.026 4.366 4.340 0.000 0.000 0.276 13 L C -0.523 176.454 176.870 0.179 0.000 1.212 13 L CA 0.494 55.401 54.840 0.111 0.000 0.893 13 L CB -0.519 41.568 42.059 0.047 0.000 1.138 13 L HN 0.516 nan 8.230 nan 0.000 0.491 14 Y N 1.795 122.102 120.300 0.013 0.000 2.644 14 Y HA 0.727 5.277 4.550 -0.000 0.000 0.338 14 Y C -0.908 175.008 175.900 0.026 0.000 1.119 14 Y CA -1.848 56.261 58.100 0.016 0.000 1.060 14 Y CB 1.245 39.711 38.460 0.009 0.000 1.294 14 Y HN 0.361 nan 8.280 nan 0.000 0.472 15 R N 1.101 121.621 120.500 0.033 0.000 2.288 15 R HA 0.392 4.732 4.340 0.000 0.000 0.326 15 R C 0.408 176.760 176.300 0.086 0.000 0.959 15 R CA 0.164 56.230 56.100 -0.057 0.000 0.834 15 R CB 1.070 31.380 30.300 0.017 0.000 1.157 15 R HN 0.915 nan 8.270 nan 0.000 0.470 16 S N 2.653 118.341 115.700 -0.020 0.000 2.419 16 S HA -0.160 4.310 4.470 0.000 0.000 0.233 16 S C 1.649 176.341 174.600 0.154 0.000 1.016 16 S CA 0.895 59.217 58.200 0.203 0.000 0.974 16 S CB -0.109 63.175 63.200 0.139 0.000 0.786 16 S HN 0.601 nan 8.310 nan 0.000 0.492 17 A N 1.423 124.291 122.820 0.080 0.000 2.239 17 A HA 0.151 4.471 4.320 0.000 0.000 0.209 17 A C 0.756 178.386 177.584 0.076 0.000 1.171 17 A CA 0.441 52.518 52.037 0.066 0.000 0.768 17 A CB -1.006 18.015 19.000 0.034 0.000 0.790 17 A HN 0.628 nan 8.150 nan 0.000 0.478 18 D N 0.448 120.910 120.400 0.102 0.000 2.583 18 D HA -0.076 4.564 4.640 0.000 0.000 0.232 18 D C 1.440 177.795 176.300 0.091 0.000 1.128 18 D CA 0.843 54.900 54.000 0.096 0.000 0.859 18 D CB 0.503 41.376 40.800 0.121 0.000 1.169 18 D HN 0.573 nan 8.370 nan 0.000 0.481 19 E N 1.796 122.036 120.200 0.067 0.000 2.110 19 E HA -0.243 4.107 4.350 0.000 0.000 0.193 19 E C 1.230 177.874 176.600 0.073 0.000 0.988 19 E CA 1.341 57.777 56.400 0.061 0.000 0.804 19 E CB -0.216 29.510 29.700 0.042 0.000 0.745 19 E HN 0.528 nan 8.360 nan 0.000 0.458 20 T N 1.568 116.167 114.554 0.075 0.000 2.777 20 T HA -0.045 4.305 4.350 0.000 0.000 0.266 20 T C 1.871 176.654 174.700 0.139 0.000 1.040 20 T CA 1.119 63.269 62.100 0.083 0.000 1.141 20 T CB -0.136 68.766 68.868 0.058 0.000 0.868 20 T HN 0.149 nan 8.240 nan 0.000 0.444 21 L N 0.693 122.016 121.223 0.167 0.000 2.141 21 L HA -0.053 4.287 4.340 0.000 0.000 0.209 21 L C 2.752 179.785 176.870 0.272 0.000 1.094 21 L CA 0.870 55.880 54.840 0.284 0.000 0.763 21 L CB -0.427 41.806 42.059 0.290 0.000 0.908 21 L HN 0.243 nan 8.230 nan 0.000 0.437 22 S N -0.745 115.053 115.700 0.164 0.000 2.406 22 S HA -0.060 4.410 4.470 0.000 0.000 0.228 22 S C 2.029 176.674 174.600 0.075 0.000 1.020 22 S CA 0.668 58.928 58.200 0.100 0.000 0.965 22 S CB -0.069 63.173 63.200 0.070 0.000 0.798 22 S HN 0.314 nan 8.310 nan 0.000 0.488 23 R N 1.621 122.174 120.500 0.089 0.000 2.092 23 R HA 0.009 4.349 4.340 0.000 0.000 0.231 23 R C 1.508 177.864 176.300 0.093 0.000 1.119 23 R CA 1.067 57.211 56.100 0.073 0.000 0.970 23 R CB -0.989 29.353 30.300 0.069 0.000 0.864 23 R HN 0.367 nan 8.270 nan 0.000 0.440 24 D N 0.309 120.809 120.400 0.167 0.000 2.117 24 D HA -0.103 4.537 4.640 0.000 0.000 0.197 24 D C 2.033 178.380 176.300 0.077 0.000 0.987 24 D CA 1.027 55.173 54.000 0.243 0.000 0.829 24 D CB -0.131 40.988 40.800 0.531 0.000 0.961 24 D HN 0.161 nan 8.370 nan 0.000 0.460 25 R N -0.146 120.324 120.500 -0.049 0.000 2.115 25 R HA -0.074 4.266 4.340 0.000 0.000 0.230 25 R C 2.161 178.386 176.300 -0.125 0.000 1.111 25 R CA 0.364 56.315 56.100 -0.247 0.000 0.976 25 R CB -0.355 29.779 30.300 -0.277 0.000 0.870 25 R HN 0.155 nan 8.270 nan 0.000 0.445 26 L N 1.215 122.407 121.223 -0.051 0.000 2.017 26 L HA -0.149 4.191 4.340 0.000 0.000 0.208 26 L C 2.445 179.300 176.870 -0.025 0.000 1.073 26 L CA 1.747 56.566 54.840 -0.035 0.000 0.745 26 L CB -0.507 41.544 42.059 -0.013 0.000 0.894 26 L HN -0.074 nan 8.230 nan 0.000 0.432 27 R N 0.184 120.684 120.500 -0.001 0.000 2.083 27 R HA -0.122 4.218 4.340 0.000 0.000 0.237 27 R C 2.121 178.416 176.300 -0.009 0.000 1.137 27 R CA 1.908 58.014 56.100 0.011 0.000 0.951 27 R CB -1.021 29.305 30.300 0.045 0.000 0.851 27 R HN 0.455 nan 8.270 nan 0.000 0.434 28 A N 0.494 123.290 122.820 -0.040 0.000 1.902 28 A HA -0.176 4.144 4.320 0.000 0.000 0.217 28 A C 2.313 179.866 177.584 -0.052 0.000 1.181 28 A CA 1.701 53.695 52.037 -0.072 0.000 0.623 28 A CB -0.655 18.253 19.000 -0.153 0.000 0.818 28 A HN 0.443 nan 8.150 nan 0.000 0.443 29 R N -0.502 119.963 120.500 -0.057 0.000 2.081 29 R HA -0.191 4.149 4.340 0.000 0.000 0.235 29 R C 2.411 178.731 176.300 0.033 0.000 1.131 29 R CA 1.877 57.962 56.100 -0.025 0.000 0.960 29 R CB -0.325 29.945 30.300 -0.050 0.000 0.856 29 R HN 0.712 nan 8.270 nan 0.000 0.436 30 Q N 0.139 119.949 119.800 0.017 0.000 2.061 30 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 30 Q C 2.269 178.327 176.000 0.097 0.000 0.984 30 Q CA 1.834 57.667 55.803 0.049 0.000 0.846 30 Q CB -0.134 28.616 28.738 0.020 0.000 0.902 30 Q HN 0.388 nan 8.270 nan 0.000 0.421 31 L N 0.002 121.257 121.223 0.053 0.000 2.056 31 L HA -0.184 4.156 4.340 0.000 0.000 0.207 31 L C 2.275 179.200 176.870 0.091 0.000 1.078 31 L CA 0.468 55.336 54.840 0.047 0.000 0.749 31 L CB -0.312 41.736 42.059 -0.019 0.000 0.901 31 L HN 0.301 nan 8.230 nan 0.000 0.433 32 I N -0.319 120.301 120.570 0.083 0.000 2.163 32 I HA -0.337 3.833 4.170 0.000 0.000 0.243 32 I C 2.519 178.753 176.117 0.195 0.000 1.085 32 I CA 1.717 63.092 61.300 0.124 0.000 1.347 32 I CB -1.213 36.824 38.000 0.061 0.000 1.044 32 I HN 0.350 nan 8.210 nan 0.000 0.408 33 H N 1.171 120.304 119.070 0.105 0.000 2.352 33 H HA -0.146 4.410 4.556 0.000 0.000 0.299 33 H C 2.438 177.903 175.328 0.228 0.000 1.097 33 H CA 1.982 58.134 56.048 0.173 0.000 1.311 33 H CB 0.048 29.885 29.762 0.126 0.000 1.377 33 H HN 0.175 nan 8.280 nan 0.000 0.504 34 R N -1.274 119.330 120.500 0.172 0.000 2.075 34 R HA -0.141 4.199 4.340 0.000 0.000 0.232 34 R C 2.087 178.419 176.300 0.053 0.000 1.126 34 R CA 1.436 57.588 56.100 0.086 0.000 0.963 34 R CB -0.536 29.818 30.300 0.089 0.000 0.858 34 R HN 0.370 nan 8.270 nan 0.000 0.435 35 Y N 1.984 122.274 120.300 -0.018 0.000 2.128 35 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 35 Y C 1.843 177.699 175.900 -0.072 0.000 1.154 35 Y CA 1.669 59.742 58.100 -0.045 0.000 1.149 35 Y CB -0.128 38.316 38.460 -0.027 0.000 0.976 35 Y HN 0.043 nan 8.280 nan 0.000 0.505 36 N N -0.842 117.885 118.700 0.046 0.000 2.309 36 N HA -0.136 4.604 4.740 0.000 0.000 0.182 36 N C 0.970 176.263 175.510 -0.361 0.000 1.018 36 N CA 1.526 54.494 53.050 -0.137 0.000 0.876 36 N CB -0.419 37.979 38.487 -0.149 0.000 0.972 36 N HN 0.565 nan 8.380 nan 0.000 0.434 37 H N -0.725 118.226 119.070 -0.200 0.000 2.551 37 H HA 0.179 4.735 4.556 0.000 0.000 0.271 37 H C 0.235 175.452 175.328 -0.186 0.000 0.984 37 H CA -0.231 55.694 56.048 -0.205 0.000 1.164 37 H CB 0.236 29.831 29.762 -0.279 0.000 1.437 37 H HN 0.065 nan 8.280 nan 0.000 0.550 38 S N 1.498 117.110 115.700 -0.147 0.000 2.525 38 S HA 0.065 4.535 4.470 0.000 0.000 0.285 38 S C 0.517 175.003 174.600 -0.191 0.000 1.283 38 S CA -0.571 57.517 58.200 -0.186 0.000 1.072 38 S CB 0.441 63.452 63.200 -0.314 0.000 0.867 38 S HN 0.231 nan 8.310 nan 0.000 0.492 39 L N 2.509 123.644 121.223 -0.146 0.000 2.435 39 L HA 0.114 4.454 4.340 0.000 0.000 0.258 39 L C 1.936 178.687 176.870 -0.199 0.000 1.257 39 L CA 0.075 54.832 54.840 -0.139 0.000 0.823 39 L CB -0.381 41.615 42.059 -0.105 0.000 1.111 39 L HN 0.909 nan 8.230 nan 0.000 0.543 40 A N 0.165 122.875 122.820 -0.182 0.000 1.878 40 A HA -0.089 4.231 4.320 0.000 0.000 0.213 40 A C 1.854 179.173 177.584 -0.442 0.000 1.192 40 A CA 0.933 52.835 52.037 -0.226 0.000 0.619 40 A CB -0.507 18.425 19.000 -0.113 0.000 0.837 40 A HN 0.872 nan 8.150 nan 0.000 0.446 41 E N 0.863 120.855 120.200 -0.346 0.000 2.516 41 E HA -0.117 4.233 4.350 0.000 0.000 0.199 41 E C -0.005 176.338 176.600 -0.428 0.000 1.069 41 E CA 0.571 56.725 56.400 -0.409 0.000 0.876 41 E CB -0.337 29.295 29.700 -0.113 0.000 0.843 41 E HN 0.685 nan 8.360 nan 0.000 0.530 42 E N 0.853 120.821 120.200 -0.386 0.000 2.424 42 E HA 0.012 4.362 4.350 0.000 0.000 0.237 42 E C 0.181 176.659 176.600 -0.203 0.000 1.381 42 E CA -0.178 56.085 56.400 -0.229 0.000 1.587 42 E CB -0.186 29.404 29.700 -0.184 0.000 1.398 42 E HN 0.520 nan 8.360 nan 0.000 0.439 43 H N -0.574 118.477 119.070 -0.032 0.000 2.422 43 H HA -0.151 4.405 4.556 0.000 0.000 0.298 43 H C 2.483 177.810 175.328 -0.001 0.000 1.098 43 H CA 1.988 58.028 56.048 -0.014 0.000 1.315 43 H CB -0.048 29.728 29.762 0.024 0.000 1.382 43 H HN 0.266 nan 8.280 nan 0.000 0.523 44 T N -0.418 114.199 114.554 0.106 0.000 2.737 44 T HA -0.155 4.195 4.350 0.000 0.000 0.265 44 T C 2.043 176.767 174.700 0.041 0.000 1.038 44 T CA 1.039 63.180 62.100 0.069 0.000 1.144 44 T CB -0.546 68.351 68.868 0.049 0.000 0.866 44 T HN 0.190 nan 8.240 nan 0.000 0.434 45 L N 1.278 122.506 121.223 0.009 0.000 2.012 45 L HA -0.006 4.334 4.340 0.000 0.000 0.210 45 L C 2.771 179.647 176.870 0.011 0.000 1.073 45 L CA 1.692 56.529 54.840 -0.006 0.000 0.748 45 L CB -0.571 41.462 42.059 -0.043 0.000 0.891 45 L HN 0.104 nan 8.230 nan 0.000 0.431 46 R N -0.944 119.548 120.500 -0.014 0.000 2.091 46 R HA -0.216 4.124 4.340 0.000 0.000 0.238 46 R C 2.400 178.801 176.300 0.168 0.000 1.136 46 R CA 1.892 58.024 56.100 0.054 0.000 0.959 46 R CB -0.463 29.780 30.300 -0.095 0.000 0.856 46 R HN 0.597 nan 8.270 nan 0.000 0.437 47 Q N 0.685 120.550 119.800 0.108 0.000 2.084 47 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 47 Q C 1.991 178.023 176.000 0.053 0.000 0.978 47 Q CA 1.504 57.362 55.803 0.091 0.000 0.844 47 Q CB 0.152 28.942 28.738 0.087 0.000 0.898 47 Q HN 0.433 nan 8.270 nan 0.000 0.426 48 Q N -0.071 119.754 119.800 0.043 0.000 2.119 48 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 48 Q C 2.097 178.096 176.000 -0.001 0.000 0.972 48 Q CA 1.166 56.982 55.803 0.021 0.000 0.847 48 Q CB 0.032 28.782 28.738 0.020 0.000 0.903 48 Q HN 0.452 nan 8.270 nan 0.000 0.433 49 I N 0.558 121.137 120.570 0.015 0.000 2.179 49 I HA -0.301 3.869 4.170 0.000 0.000 0.242 49 I C 2.106 178.130 176.117 -0.156 0.000 1.088 49 I CA 1.089 62.379 61.300 -0.016 0.000 1.357 49 I CB -0.254 37.803 38.000 0.095 0.000 1.051 49 I HN 0.215 nan 8.210 nan 0.000 0.409 50 L N 0.515 121.622 121.223 -0.193 0.000 2.079 50 L HA -0.230 4.110 4.340 0.000 0.000 0.210 50 L C 2.840 179.548 176.870 -0.270 0.000 1.081 50 L CA 1.381 55.962 54.840 -0.431 0.000 0.752 50 L CB -0.919 41.000 42.059 -0.233 0.000 0.896 50 L HN 0.274 nan 8.230 nan 0.000 0.433 51 A N -0.141 122.625 122.820 -0.089 0.000 1.933 51 A HA -0.205 4.115 4.320 0.000 0.000 0.218 51 A C 1.884 179.440 177.584 -0.048 0.000 1.175 51 A CA 1.870 53.891 52.037 -0.026 0.000 0.628 51 A CB -0.387 18.617 19.000 0.007 0.000 0.814 51 A HN 0.352 nan 8.150 nan 0.000 0.444 52 D N -0.852 119.501 120.400 -0.077 0.000 2.234 52 D HA -0.036 4.604 4.640 0.000 0.000 0.205 52 D C 1.760 178.004 176.300 -0.094 0.000 0.962 52 D CA 0.839 54.802 54.000 -0.061 0.000 0.855 52 D CB -0.063 40.709 40.800 -0.046 0.000 0.951 52 D HN 0.402 nan 8.370 nan 0.000 0.500 53 L N -0.520 120.563 121.223 -0.232 0.000 2.145 53 L HA 0.139 4.479 4.340 0.000 0.000 0.201 53 L C 0.184 176.918 176.870 -0.226 0.000 1.075 53 L CA 0.914 55.565 54.840 -0.314 0.000 0.773 53 L CB -0.128 41.567 42.059 -0.607 0.000 0.936 53 L HN -0.279 nan 8.230 nan 0.000 0.451 54 F N -0.464 119.418 119.950 -0.113 0.000 2.370 54 F HA 0.442 4.969 4.527 0.000 0.000 0.319 54 F C 1.741 177.413 175.800 -0.213 0.000 1.129 54 F CA -0.633 57.252 58.000 -0.191 0.000 1.109 54 F CB 0.110 38.970 39.000 -0.234 0.000 1.262 54 F HN -0.067 nan 8.300 nan 0.000 0.534 55 G N -0.457 108.205 108.800 -0.230 0.000 2.448 55 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 55 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 55 G C -0.037 174.793 174.900 -0.116 0.000 1.135 55 G CA 0.737 45.593 45.100 -0.407 0.000 0.784 55 G HN 0.457 nan 8.290 nan 0.000 0.543 56 Q N -1.042 118.704 119.800 -0.090 0.000 2.327 56 Q HA 0.575 4.915 4.340 0.000 0.000 0.265 56 Q C -1.923 174.094 176.000 0.028 0.000 0.993 56 Q CA -0.544 55.311 55.803 0.088 0.000 0.885 56 Q CB 2.088 30.995 28.738 0.282 0.000 1.379 56 Q HN 0.252 nan 8.270 nan 0.000 0.408 57 V N 3.368 123.322 119.914 0.066 0.000 3.023 57 V HA 0.766 4.886 4.120 0.000 0.000 0.294 57 V C -0.596 175.543 176.094 0.076 0.000 1.324 57 V CA 0.480 62.815 62.300 0.059 0.000 0.979 57 V CB 2.192 34.116 31.823 0.169 0.000 1.093 57 V HN 1.089 nan 8.190 nan 0.000 0.434 58 T N 2.982 117.581 114.554 0.075 0.000 3.257 58 T HA 0.488 4.838 4.350 0.000 0.000 0.176 58 T C 0.071 174.829 174.700 0.096 0.000 0.892 58 T CA -0.086 62.062 62.100 0.079 0.000 1.147 58 T CB 0.034 68.945 68.868 0.071 0.000 1.840 58 T HN 0.576 nan 8.240 nan 0.000 0.375 59 E N 1.423 121.688 120.200 0.109 0.000 2.227 59 E HA 0.696 5.046 4.350 0.000 0.000 0.282 59 E C -0.928 175.782 176.600 0.184 0.000 1.015 59 E CA -0.307 56.172 56.400 0.131 0.000 0.823 59 E CB 1.473 31.244 29.700 0.118 0.000 1.081 59 E HN 0.811 nan 8.360 nan 0.000 0.396 60 A N 3.345 126.288 122.820 0.205 0.000 2.480 60 A HA 0.395 4.715 4.320 0.000 0.000 0.289 60 A C -2.005 175.729 177.584 0.251 0.000 1.044 60 A CA -0.665 51.536 52.037 0.273 0.000 0.761 60 A CB 0.544 19.686 19.000 0.236 0.000 1.289 60 A HN 0.604 nan 8.150 nan 0.000 0.401 61 Y N 3.433 123.797 120.300 0.105 0.000 2.334 61 Y HA 0.743 5.293 4.550 -0.000 0.000 0.336 61 Y C -0.873 174.951 175.900 -0.127 0.000 0.960 61 Y CA -0.799 57.300 58.100 -0.002 0.000 1.164 61 Y CB 0.919 39.350 38.460 -0.047 0.000 1.155 61 Y HN 0.542 nan 8.280 nan 0.000 0.478 62 I N 6.737 127.048 120.570 -0.431 0.000 2.468 62 I HA 0.225 4.395 4.170 0.000 0.000 0.284 62 I C -0.796 175.173 176.117 -0.246 0.000 1.038 62 I CA -0.737 60.399 61.300 -0.274 0.000 1.083 62 I CB 1.685 39.550 38.000 -0.226 0.000 1.223 62 I HN 0.580 nan 8.210 nan 0.000 0.443 63 E N 7.304 127.375 120.200 -0.216 0.000 2.344 63 E HA 0.201 4.551 4.350 0.000 0.000 0.270 63 E C -2.305 174.387 176.600 0.153 0.000 1.021 63 E CA -1.621 54.753 56.400 -0.042 0.000 0.887 63 E CB 0.416 30.198 29.700 0.137 0.000 0.997 63 E HN 0.240 nan 8.360 nan 0.000 0.429 64 P HA -0.028 nan 4.420 nan 0.000 0.272 64 P C -0.322 177.082 177.300 0.174 0.000 1.223 64 P CA -0.251 62.957 63.100 0.180 0.000 0.784 64 P CB 0.518 32.228 31.700 0.017 0.000 0.923 65 T N -0.256 114.408 114.554 0.183 0.000 2.909 65 T HA 0.572 4.922 4.350 0.000 0.000 0.289 65 T C -0.745 174.107 174.700 0.253 0.000 1.005 65 T CA -0.397 61.805 62.100 0.170 0.000 1.084 65 T CB 0.078 68.995 68.868 0.082 0.000 0.975 65 T HN 0.215 nan 8.240 nan 0.000 0.509 66 F N 1.826 121.833 119.950 0.096 0.000 2.561 66 F HA 0.778 5.304 4.527 -0.000 0.000 0.321 66 F C -0.204 175.602 175.800 0.010 0.000 1.065 66 F CA -1.403 56.625 58.000 0.047 0.000 0.934 66 F CB 1.899 40.894 39.000 -0.008 0.000 1.215 66 F HN 0.814 nan 8.300 nan 0.000 0.471 67 R N 3.727 123.631 120.500 -0.992 0.000 2.584 67 R HA 0.688 5.028 4.340 0.000 0.000 0.276 67 R C -1.797 173.988 176.300 -0.858 0.000 1.046 67 R CA -0.468 55.236 56.100 -0.660 0.000 0.906 67 R CB 1.348 31.433 30.300 -0.359 0.000 1.215 67 R HN 1.034 nan 8.270 nan 0.000 0.449 68 C N 0.114 119.135 119.300 -0.465 0.000 3.323 68 C HA 0.593 5.053 4.460 0.000 0.000 0.324 68 C C 0.309 175.177 174.990 -0.203 0.000 1.428 68 C CA -0.737 58.112 59.018 -0.282 0.000 1.368 68 C CB 1.679 29.366 27.740 -0.089 0.000 1.731 68 C HN 0.808 nan 8.230 nan 0.000 0.455 69 D N -0.871 119.422 120.400 -0.179 0.000 2.259 69 D HA 0.139 4.779 4.640 0.000 0.000 0.216 69 D C 1.070 177.021 176.300 -0.581 0.000 0.961 69 D CA 1.574 55.375 54.000 -0.332 0.000 0.878 69 D CB 0.039 40.676 40.800 -0.271 0.000 1.009 69 D HN 0.766 nan 8.370 nan 0.000 0.490 70 Y N -0.948 119.199 120.300 -0.256 0.000 2.589 70 Y HA 0.301 4.851 4.550 0.000 0.000 0.271 70 Y C 1.974 177.588 175.900 -0.477 0.000 1.107 70 Y CA 0.506 58.316 58.100 -0.482 0.000 1.273 70 Y CB 0.779 38.718 38.460 -0.868 0.000 1.266 70 Y HN 0.066 nan 8.280 nan 0.000 0.504 71 G N 0.658 109.372 108.800 -0.142 0.000 2.900 71 G HA2 -0.469 3.491 3.960 0.000 0.000 0.223 71 G HA3 -0.469 3.491 3.960 0.000 0.000 0.223 71 G C 1.088 175.979 174.900 -0.016 0.000 1.293 71 G CA 0.797 45.884 45.100 -0.022 0.000 0.792 71 G HN 0.475 nan 8.290 nan 0.000 0.527 72 Y N 1.295 121.611 120.300 0.027 0.000 2.574 72 Y HA 0.343 4.893 4.550 -0.000 0.000 0.294 72 Y C 1.878 177.634 175.900 -0.239 0.000 1.142 72 Y CA 0.851 58.895 58.100 -0.094 0.000 1.314 72 Y CB -0.532 37.908 38.460 -0.033 0.000 0.991 72 Y HN 0.266 nan 8.280 nan 0.000 0.555 73 N N 0.782 119.440 118.700 -0.070 0.000 2.336 73 N HA 0.156 4.896 4.740 0.000 0.000 0.189 73 N C -0.395 175.030 175.510 -0.142 0.000 1.113 73 N CA 0.208 53.262 53.050 0.007 0.000 0.858 73 N CB 0.213 38.731 38.487 0.052 0.000 0.970 73 N HN 0.378 nan 8.380 nan 0.000 0.471 74 I N 0.970 121.346 120.570 -0.324 0.000 2.315 74 I HA 0.234 4.404 4.170 0.000 0.000 0.291 74 I C -0.823 174.897 176.117 -0.662 0.000 1.006 74 I CA -0.469 60.628 61.300 -0.337 0.000 1.265 74 I CB 0.487 38.324 38.000 -0.271 0.000 1.387 74 I HN -0.219 nan 8.210 nan 0.000 0.475 75 F N 6.991 126.839 119.950 -0.169 0.000 2.445 75 F HA 0.523 5.050 4.527 0.000 0.000 0.348 75 F C -0.327 175.332 175.800 -0.235 0.000 1.125 75 F CA -0.531 57.380 58.000 -0.149 0.000 0.983 75 F CB 1.140 40.101 39.000 -0.064 0.000 1.198 75 F HN 0.130 nan 8.300 nan 0.000 0.436 76 L N 3.132 124.248 121.223 -0.178 0.000 2.341 76 L HA 0.708 5.048 4.340 0.000 0.000 0.278 76 L C 0.705 177.536 176.870 -0.065 0.000 1.005 76 L CA -0.799 53.875 54.840 -0.276 0.000 0.818 76 L CB 1.697 43.370 42.059 -0.643 0.000 1.259 76 L HN 0.751 nan 8.230 nan 0.000 0.418 77 G N 2.076 110.887 108.800 0.019 0.000 2.553 77 G HA2 0.163 4.123 3.960 0.000 0.000 0.278 77 G HA3 0.163 4.123 3.960 0.000 0.000 0.278 77 G C -0.191 174.768 174.900 0.099 0.000 1.349 77 G CA -0.628 44.512 45.100 0.067 0.000 1.037 77 G HN 0.724 nan 8.290 nan 0.000 0.508 78 N N 0.548 119.303 118.700 0.093 0.000 2.416 78 N HA 0.058 4.798 4.740 0.000 0.000 0.246 78 N C -0.029 175.561 175.510 0.134 0.000 1.260 78 N CA 0.110 53.220 53.050 0.100 0.000 0.897 78 N CB 0.200 38.730 38.487 0.071 0.000 1.110 78 N HN 0.502 nan 8.380 nan 0.000 0.439 79 N N 0.502 119.285 118.700 0.138 0.000 2.714 79 N HA -0.242 4.498 4.740 0.000 0.000 0.253 79 N C -1.202 174.422 175.510 0.189 0.000 1.024 79 N CA 0.626 53.760 53.050 0.139 0.000 0.726 79 N CB -1.159 37.377 38.487 0.081 0.000 0.908 79 N HN 0.393 nan 8.380 nan 0.000 0.542 80 F N 0.823 120.830 119.950 0.096 0.000 2.399 80 F HA 0.559 5.086 4.527 -0.000 0.000 0.342 80 F C -0.056 175.867 175.800 0.205 0.000 1.106 80 F CA -0.614 57.451 58.000 0.108 0.000 1.196 80 F CB 0.584 39.596 39.000 0.020 0.000 1.163 80 F HN 0.085 nan 8.300 nan 0.000 0.547 81 F N 5.094 124.557 119.950 -0.813 0.000 2.561 81 F HA 0.736 5.263 4.527 0.000 0.000 0.313 81 F C -1.500 173.929 175.800 -0.618 0.000 1.126 81 F CA -0.767 56.970 58.000 -0.438 0.000 0.918 81 F CB 1.391 40.262 39.000 -0.215 0.000 1.199 81 F HN 0.643 nan 8.300 nan 0.000 0.444 82 A N 5.279 127.777 122.820 -0.536 0.000 2.381 82 A HA 0.526 4.846 4.320 0.000 0.000 0.299 82 A C -1.064 176.361 177.584 -0.265 0.000 1.049 82 A CA -0.835 51.073 52.037 -0.215 0.000 0.715 82 A CB 0.879 19.914 19.000 0.058 0.000 1.222 82 A HN 0.903 nan 8.150 nan 0.000 0.428 83 N N 0.225 118.902 118.700 -0.039 0.000 2.263 83 N HA 0.492 5.232 4.740 0.000 0.000 0.239 83 N C 0.258 175.789 175.510 0.035 0.000 1.317 83 N CA 0.105 53.174 53.050 0.033 0.000 0.909 83 N CB 0.203 38.713 38.487 0.039 0.000 1.171 83 N HN 0.668 nan 8.380 nan 0.000 0.492 84 F N -0.340 119.673 119.950 0.105 0.000 2.539 84 F HA 0.149 4.676 4.527 0.000 0.000 0.340 84 F C 0.516 176.393 175.800 0.129 0.000 1.185 84 F CA -0.898 57.166 58.000 0.107 0.000 1.333 84 F CB 0.065 39.116 39.000 0.084 0.000 1.152 84 F HN 0.479 nan 8.300 nan 0.000 0.602 85 D N -0.986 119.602 120.400 0.313 0.000 2.911 85 D HA -0.255 4.385 4.640 0.000 0.000 0.227 85 D C -0.010 176.378 176.300 0.145 0.000 1.164 85 D CA 0.770 54.901 54.000 0.217 0.000 0.782 85 D CB -1.782 39.176 40.800 0.263 0.000 1.094 85 D HN 0.871 nan 8.370 nan 0.000 0.425 86 C N -0.070 119.327 119.300 0.163 0.000 2.604 86 C HA 0.616 5.076 4.460 0.000 0.000 0.396 86 C C 0.352 175.332 174.990 -0.017 0.000 1.282 86 C CA -0.241 58.873 59.018 0.159 0.000 2.292 86 C CB 0.770 28.678 27.740 0.280 0.000 2.633 86 C HN 0.162 nan 8.230 nan 0.000 0.620 87 V N 6.666 126.502 119.914 -0.130 0.000 2.668 87 V HA 0.456 4.576 4.120 0.000 0.000 0.304 87 V C -0.410 175.535 176.094 -0.248 0.000 1.071 87 V CA -0.240 61.834 62.300 -0.376 0.000 0.894 87 V CB 1.709 33.140 31.823 -0.654 0.000 1.008 87 V HN 0.937 nan 8.190 nan 0.000 0.425 88 M N 6.236 125.673 119.600 -0.271 0.000 2.007 88 M HA 0.498 4.978 4.480 0.000 0.000 0.285 88 M C -1.119 175.136 176.300 -0.076 0.000 0.893 88 M CA -0.222 55.025 55.300 -0.090 0.000 0.925 88 M CB 1.582 34.200 32.600 0.031 0.000 1.568 88 M HN 0.376 nan 8.290 nan 0.000 0.414 89 L N 4.557 125.781 121.223 0.002 0.000 2.302 89 L HA 0.219 4.559 4.340 0.000 0.000 0.285 89 L C 0.176 177.087 176.870 0.068 0.000 1.090 89 L CA -0.392 54.465 54.840 0.029 0.000 0.866 89 L CB 0.029 42.138 42.059 0.082 0.000 1.244 89 L HN 0.615 nan 8.230 nan 0.000 0.435 90 D N 3.149 123.586 120.400 0.062 0.000 2.973 90 D HA 0.044 4.684 4.640 0.000 0.000 0.263 90 D C 1.022 177.398 176.300 0.126 0.000 1.266 90 D CA -0.449 53.599 54.000 0.080 0.000 0.975 90 D CB 1.013 41.841 40.800 0.046 0.000 1.032 90 D HN 0.163 nan 8.370 nan 0.000 0.510 91 V N -0.206 119.782 119.914 0.124 0.000 2.407 91 V HA -0.144 3.976 4.120 0.000 0.000 0.248 91 V C 1.193 177.238 176.094 -0.082 0.000 1.055 91 V CA 1.009 63.337 62.300 0.048 0.000 1.049 91 V CB -0.124 31.761 31.823 0.103 0.000 0.662 91 V HN 0.583 nan 8.190 nan 0.000 0.455 92 C N -1.344 117.952 119.300 -0.007 0.000 2.595 92 C HA 0.521 4.981 4.460 0.000 0.000 0.338 92 C C -2.491 172.534 174.990 0.058 0.000 1.219 92 C CA -1.452 57.567 59.018 0.001 0.000 1.811 92 C CB 1.294 29.040 27.740 0.011 0.000 2.313 92 C HN 0.220 nan 8.230 nan 0.000 0.499 93 P HA 0.195 nan 4.420 nan 0.000 0.262 93 P C -0.970 176.414 177.300 0.140 0.000 1.182 93 P CA 0.744 63.962 63.100 0.196 0.000 0.761 93 P CB 0.106 31.920 31.700 0.189 0.000 0.795 94 I N 4.554 125.220 120.570 0.159 0.000 2.390 94 I HA 0.306 4.476 4.170 0.000 0.000 0.283 94 I C 0.580 176.778 176.117 0.134 0.000 1.016 94 I CA -0.481 60.876 61.300 0.095 0.000 1.151 94 I CB 1.019 39.044 38.000 0.042 0.000 1.293 94 I HN 0.117 nan 8.210 nan 0.000 0.458 95 R N 7.235 127.799 120.500 0.107 0.000 2.295 95 R HA 0.707 5.047 4.340 0.000 0.000 0.324 95 R C -0.914 175.416 176.300 0.050 0.000 0.968 95 R CA -0.573 55.584 56.100 0.095 0.000 0.837 95 R CB 1.956 32.269 30.300 0.023 0.000 1.133 95 R HN 0.532 nan 8.270 nan 0.000 0.450 96 I N 1.686 122.278 120.570 0.037 0.000 2.498 96 I HA 0.328 4.498 4.170 0.000 0.000 0.290 96 I C 0.863 177.022 176.117 0.069 0.000 1.032 96 I CA -0.781 60.553 61.300 0.056 0.000 1.073 96 I CB 2.183 40.215 38.000 0.053 0.000 1.251 96 I HN 0.684 nan 8.210 nan 0.000 0.426 97 G N 4.286 113.136 108.800 0.085 0.000 2.489 97 G HA2 0.159 4.119 3.960 0.000 0.000 0.271 97 G HA3 0.159 4.119 3.960 0.000 0.000 0.271 97 G C -0.319 174.648 174.900 0.111 0.000 1.427 97 G CA -0.374 44.773 45.100 0.079 0.000 1.057 97 G HN 0.570 nan 8.290 nan 0.000 0.532 98 D N 0.311 120.764 120.400 0.088 0.000 2.344 98 D HA 0.121 4.761 4.640 0.000 0.000 0.244 98 D C 0.246 176.603 176.300 0.095 0.000 1.134 98 D CA -0.080 53.976 54.000 0.094 0.000 0.930 98 D CB 0.548 41.386 40.800 0.063 0.000 1.175 98 D HN 0.398 nan 8.370 nan 0.000 0.437 99 N N -0.524 118.232 118.700 0.093 0.000 2.735 99 N HA -0.194 4.546 4.740 0.000 0.000 0.248 99 N C -0.260 175.278 175.510 0.047 0.000 1.083 99 N CA 0.308 53.389 53.050 0.052 0.000 0.703 99 N CB -1.749 36.752 38.487 0.022 0.000 1.005 99 N HN 0.409 nan 8.380 nan 0.000 0.550 100 C N 0.884 120.237 119.300 0.089 0.000 2.527 100 C HA 0.519 4.979 4.460 0.000 0.000 0.396 100 C C 0.737 175.675 174.990 -0.087 0.000 1.289 100 C CA -0.321 58.736 59.018 0.065 0.000 2.047 100 C CB -0.087 27.787 27.740 0.223 0.000 2.568 100 C HN 0.329 nan 8.230 nan 0.000 0.573 101 M N 7.078 126.671 119.600 -0.011 0.000 2.142 101 M HA 0.436 4.916 4.480 0.000 0.000 0.299 101 M C -1.043 175.348 176.300 0.150 0.000 0.960 101 M CA -0.127 55.172 55.300 -0.002 0.000 0.920 101 M CB 1.405 33.916 32.600 -0.147 0.000 1.541 101 M HN 0.466 nan 8.290 nan 0.000 0.429 102 L N 2.646 123.949 121.223 0.133 0.000 2.296 102 L HA 0.752 5.092 4.340 0.000 0.000 0.286 102 L C 0.439 177.439 176.870 0.217 0.000 1.023 102 L CA -0.688 54.248 54.840 0.161 0.000 0.812 102 L CB 1.563 43.695 42.059 0.121 0.000 1.223 102 L HN 0.803 nan 8.230 nan 0.000 0.421 103 A N 5.551 128.489 122.820 0.196 0.000 2.251 103 A HA 0.609 4.929 4.320 0.000 0.000 0.278 103 A C -2.375 175.202 177.584 -0.012 0.000 1.206 103 A CA -1.229 50.896 52.037 0.146 0.000 0.822 103 A CB -0.466 18.632 19.000 0.163 0.000 1.187 103 A HN 0.466 nan 8.150 nan 0.000 0.504 104 P HA 0.278 nan 4.420 nan 0.000 0.268 104 P C 0.629 177.777 177.300 -0.253 0.000 1.205 104 P CA 1.787 64.591 63.100 -0.494 0.000 0.771 104 P CB 0.468 31.607 31.700 -0.935 0.000 0.858 105 G N 1.354 110.050 108.800 -0.174 0.000 2.198 105 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 105 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 105 G C 0.107 175.036 174.900 0.050 0.000 1.025 105 G CA -0.231 44.864 45.100 -0.007 0.000 0.769 105 G HN 0.500 nan 8.290 nan 0.000 0.507 106 V N 0.978 120.930 119.914 0.063 0.000 2.572 106 V HA 0.261 4.381 4.120 0.000 0.000 0.291 106 V C 0.784 176.991 176.094 0.189 0.000 1.039 106 V CA -0.009 62.331 62.300 0.067 0.000 1.055 106 V CB 0.829 32.689 31.823 0.061 0.000 0.969 106 V HN 0.432 nan 8.190 nan 0.000 0.482 107 H N 4.940 123.912 119.070 -0.162 0.000 2.505 107 H HA 0.537 5.093 4.556 0.000 0.000 0.338 107 H C -0.699 174.357 175.328 -0.453 0.000 1.057 107 H CA -0.735 55.125 56.048 -0.312 0.000 1.202 107 H CB 1.806 31.289 29.762 -0.464 0.000 1.466 107 H HN 0.474 nan 8.280 nan 0.000 0.499 108 I N 4.409 124.833 120.570 -0.243 0.000 2.389 108 I HA 0.179 4.349 4.170 0.000 0.000 0.288 108 I C -1.001 175.043 176.117 -0.122 0.000 0.999 108 I CA -0.717 60.470 61.300 -0.187 0.000 1.129 108 I CB 0.792 38.770 38.000 -0.036 0.000 1.288 108 I HN 0.416 nan 8.210 nan 0.000 0.444 109 Y N 3.131 123.454 120.300 0.038 0.000 2.487 109 Y HA 0.455 5.005 4.550 -0.000 0.000 0.337 109 Y C 1.181 177.093 175.900 0.021 0.000 1.076 109 Y CA -1.333 56.781 58.100 0.023 0.000 1.115 109 Y CB 1.794 40.275 38.460 0.035 0.000 1.235 109 Y HN 0.617 nan 8.280 nan 0.000 0.468 110 T N -2.771 111.896 114.554 0.190 0.000 2.992 110 T HA 0.526 4.876 4.350 0.000 0.000 0.255 110 T C 0.618 175.359 174.700 0.067 0.000 0.938 110 T CA 0.256 62.420 62.100 0.107 0.000 0.895 110 T CB -0.233 68.683 68.868 0.080 0.000 1.221 110 T HN 0.625 nan 8.240 nan 0.000 0.512 111 A N 1.270 124.118 122.820 0.046 0.000 2.407 111 A HA 0.666 4.986 4.320 0.000 0.000 0.248 111 A C 0.324 177.845 177.584 -0.104 0.000 1.082 111 A CA 0.010 52.032 52.037 -0.025 0.000 0.785 111 A CB 0.425 19.395 19.000 -0.051 0.000 1.020 111 A HN 0.403 nan 8.150 nan 0.000 0.489 112 T N 0.311 114.753 114.554 -0.187 0.000 2.754 112 T HA 0.626 4.976 4.350 0.000 0.000 0.296 112 T C -1.370 173.060 174.700 -0.449 0.000 1.205 112 T CA -0.590 61.378 62.100 -0.220 0.000 1.009 112 T CB 0.961 69.793 68.868 -0.060 0.000 1.368 112 T HN 0.733 nan 8.240 nan 0.000 0.509 113 H N 0.165 119.239 119.070 0.008 0.000 2.895 113 H HA 0.457 5.013 4.556 -0.000 0.000 0.373 113 H C -2.466 172.864 175.328 0.003 0.000 1.174 113 H CA -1.395 54.652 56.048 -0.002 0.000 1.144 113 H CB 1.500 31.254 29.762 -0.014 0.000 1.793 113 H HN 0.415 nan 8.280 nan 0.000 0.551 114 P HA 0.136 nan 4.420 nan 0.000 0.269 114 P C 0.897 178.239 177.300 0.071 0.000 1.209 114 P CA -0.037 63.109 63.100 0.076 0.000 0.776 114 P CB 1.054 32.787 31.700 0.056 0.000 0.876 115 I N -0.229 120.369 120.570 0.046 0.000 2.876 115 I HA -0.047 4.123 4.170 0.000 0.000 0.264 115 I C 1.134 177.263 176.117 0.019 0.000 1.204 115 I CA 0.629 61.949 61.300 0.034 0.000 1.485 115 I CB -0.159 37.858 38.000 0.028 0.000 1.103 115 I HN 0.421 nan 8.210 nan 0.000 0.446 116 D N 2.321 122.731 120.400 0.017 0.000 2.390 116 D HA -0.004 4.636 4.640 0.000 0.000 0.249 116 D C -1.604 174.697 176.300 0.001 0.000 1.144 116 D CA -1.442 52.562 54.000 0.008 0.000 0.880 116 D CB 1.752 42.556 40.800 0.008 0.000 1.182 116 D HN 0.001 nan 8.370 nan 0.000 0.451 117 P HA -0.125 nan 4.420 nan 0.000 0.217 117 P C 1.741 179.029 177.300 -0.020 0.000 1.151 117 P CA 0.425 63.514 63.100 -0.019 0.000 0.828 117 P CB 0.322 32.011 31.700 -0.018 0.000 0.788 118 V N 1.259 121.166 119.914 -0.012 0.000 2.255 118 V HA -0.248 3.872 4.120 0.000 0.000 0.247 118 V C 2.900 178.988 176.094 -0.011 0.000 1.051 118 V CA 2.447 64.740 62.300 -0.012 0.000 1.018 118 V CB -1.809 30.009 31.823 -0.007 0.000 0.641 118 V HN 0.109 nan 8.190 nan 0.000 0.445 119 A N -0.101 122.717 122.820 -0.004 0.000 1.902 119 A HA -0.274 4.046 4.320 0.000 0.000 0.217 119 A C 2.417 180.003 177.584 0.003 0.000 1.181 119 A CA 2.200 54.239 52.037 0.003 0.000 0.623 119 A CB -0.584 18.423 19.000 0.012 0.000 0.818 119 A HN 0.505 nan 8.150 nan 0.000 0.443 120 R N -0.329 120.168 120.500 -0.005 0.000 2.075 120 R HA -0.105 4.235 4.340 0.000 0.000 0.232 120 R C 1.073 177.337 176.300 -0.060 0.000 1.126 120 R CA 1.577 57.662 56.100 -0.025 0.000 0.963 120 R CB -0.250 30.014 30.300 -0.060 0.000 0.858 120 R HN 0.459 nan 8.270 nan 0.000 0.435 121 N N 0.347 119.015 118.700 -0.054 0.000 2.521 121 N HA -0.076 4.664 4.740 0.000 0.000 0.188 121 N C 1.099 176.587 175.510 -0.037 0.000 1.146 121 N CA 1.018 54.035 53.050 -0.055 0.000 0.893 121 N CB 0.359 38.819 38.487 -0.046 0.000 0.975 121 N HN 0.322 nan 8.380 nan 0.000 0.451 122 S N -1.073 114.612 115.700 -0.026 0.000 2.562 122 S HA 0.179 4.649 4.470 0.000 0.000 0.221 122 S C 1.427 176.015 174.600 -0.020 0.000 0.975 122 S CA 0.450 58.639 58.200 -0.018 0.000 0.918 122 S CB 0.046 63.240 63.200 -0.010 0.000 0.772 122 S HN 0.334 nan 8.310 nan 0.000 0.531 123 G N 0.679 109.465 108.800 -0.024 0.000 2.132 123 G HA2 -0.064 3.896 3.960 0.000 0.000 0.234 123 G HA3 -0.064 3.896 3.960 0.000 0.000 0.234 123 G C 0.166 175.044 174.900 -0.037 0.000 0.989 123 G CA -0.203 44.880 45.100 -0.029 0.000 0.676 123 G HN 1.292 nan 8.290 nan 0.000 0.522 124 A N 0.144 122.955 122.820 -0.014 0.000 2.451 124 A HA 0.596 4.916 4.320 0.000 0.000 0.266 124 A C 0.381 177.944 177.584 -0.036 0.000 1.119 124 A CA 0.440 52.464 52.037 -0.021 0.000 0.786 124 A CB 0.227 19.235 19.000 0.014 0.000 1.061 124 A HN 0.500 nan 8.150 nan 0.000 0.503 125 E N 1.110 121.206 120.200 -0.173 0.000 2.187 125 E HA 0.626 4.976 4.350 0.000 0.000 0.268 125 E C -1.302 175.173 176.600 -0.208 0.000 0.896 125 E CA -0.490 55.716 56.400 -0.323 0.000 0.766 125 E CB 2.041 31.289 29.700 -0.754 0.000 1.142 125 E HN 0.551 nan 8.360 nan 0.000 0.408 126 L N 1.463 122.687 121.223 0.002 0.000 2.582 126 L HA 0.762 5.102 4.340 0.000 0.000 0.257 126 L C -1.092 175.856 176.870 0.130 0.000 0.974 126 L CA -0.224 54.713 54.840 0.161 0.000 0.851 126 L CB 2.263 44.358 42.059 0.060 0.000 1.424 126 L HN 0.598 nan 8.230 nan 0.000 0.412 127 G N 1.551 110.427 108.800 0.126 0.000 2.733 127 G HA2 0.701 4.661 3.960 0.000 0.000 0.288 127 G HA3 0.701 4.661 3.960 0.000 0.000 0.288 127 G C -1.859 173.064 174.900 0.039 0.000 1.373 127 G CA -0.695 44.442 45.100 0.062 0.000 0.895 127 G HN 0.497 nan 8.290 nan 0.000 0.479 128 K N 1.077 121.498 120.400 0.036 0.000 2.468 128 K HA 0.457 4.777 4.320 0.000 0.000 0.252 128 K C -2.681 173.940 176.600 0.035 0.000 0.932 128 K CA -1.658 54.648 56.287 0.031 0.000 0.794 128 K CB 3.321 35.840 32.500 0.031 0.000 1.241 128 K HN 0.306 nan 8.250 nan 0.000 0.428 129 P HA 0.097 nan 4.420 nan 0.000 0.272 129 P C -0.687 176.635 177.300 0.036 0.000 1.230 129 P CA -0.392 62.728 63.100 0.033 0.000 0.788 129 P CB 0.823 32.536 31.700 0.021 0.000 0.949 130 V N 2.139 122.078 119.914 0.043 0.000 2.540 130 V HA 0.405 4.525 4.120 0.000 0.000 0.302 130 V C 0.085 176.201 176.094 0.036 0.000 1.035 130 V CA -0.182 62.141 62.300 0.038 0.000 0.873 130 V CB 2.056 33.905 31.823 0.042 0.000 0.992 130 V HN 0.561 nan 8.190 nan 0.000 0.428 131 T N 6.196 120.766 114.554 0.027 0.000 2.824 131 T HA 0.715 5.065 4.350 0.000 0.000 0.282 131 T C -0.597 174.120 174.700 0.028 0.000 0.993 131 T CA -0.211 61.904 62.100 0.024 0.000 0.967 131 T CB 1.223 70.097 68.868 0.010 0.000 0.960 131 T HN 0.384 nan 8.240 nan 0.000 0.441 132 I N 1.865 122.458 120.570 0.038 0.000 2.545 132 I HA 0.548 4.718 4.170 0.000 0.000 0.292 132 I C 1.002 177.149 176.117 0.050 0.000 1.040 132 I CA -0.870 60.458 61.300 0.047 0.000 1.068 132 I CB 2.113 40.154 38.000 0.069 0.000 1.251 132 I HN 0.746 nan 8.210 nan 0.000 0.424 133 G N 4.352 113.179 108.800 0.045 0.000 2.489 133 G HA2 0.200 4.160 3.960 0.000 0.000 0.271 133 G HA3 0.200 4.160 3.960 0.000 0.000 0.271 133 G C -0.168 174.767 174.900 0.058 0.000 1.427 133 G CA -0.536 44.590 45.100 0.043 0.000 1.057 133 G HN 0.604 nan 8.290 nan 0.000 0.532 134 N N 0.881 119.611 118.700 0.050 0.000 2.515 134 N HA 0.123 4.863 4.740 0.000 0.000 0.279 134 N C -0.129 175.415 175.510 0.056 0.000 1.164 134 N CA -0.337 52.746 53.050 0.055 0.000 0.982 134 N CB 0.672 39.183 38.487 0.041 0.000 1.170 134 N HN 0.498 nan 8.380 nan 0.000 0.474 135 N N -1.171 117.565 118.700 0.059 0.000 2.740 135 N HA -0.152 4.588 4.740 0.000 0.000 0.248 135 N C -1.077 174.484 175.510 0.084 0.000 1.062 135 N CA 0.412 53.496 53.050 0.056 0.000 0.704 135 N CB -1.422 37.090 38.487 0.040 0.000 0.968 135 N HN 0.229 nan 8.380 nan 0.000 0.547 136 V N 0.470 120.444 119.914 0.101 0.000 2.439 136 V HA 0.428 4.548 4.120 0.000 0.000 0.282 136 V C 0.194 176.404 176.094 0.193 0.000 1.039 136 V CA -0.733 61.640 62.300 0.122 0.000 0.913 136 V CB 1.556 33.435 31.823 0.093 0.000 0.983 136 V HN 0.369 nan 8.190 nan 0.000 0.460 137 W N 7.479 128.768 121.300 -0.018 0.000 2.417 137 W HA 0.709 5.369 4.660 0.000 0.000 0.315 137 W C -1.145 175.362 176.519 -0.020 0.000 1.045 137 W CA -1.740 55.585 57.345 -0.033 0.000 1.221 137 W CB 0.920 30.349 29.460 -0.050 0.000 1.309 137 W HN 0.397 nan 8.180 nan 0.000 0.453 138 I N 7.092 127.697 120.570 0.058 0.000 2.355 138 I HA 0.398 4.568 4.170 0.000 0.000 0.288 138 I C 1.139 177.174 176.117 -0.138 0.000 0.999 138 I CA -0.926 60.301 61.300 -0.122 0.000 1.163 138 I CB 1.066 39.064 38.000 -0.004 0.000 1.316 138 I HN 0.633 nan 8.210 nan 0.000 0.454 139 G N 3.854 112.457 108.800 -0.329 0.000 2.634 139 G HA2 0.370 4.330 3.960 0.000 0.000 0.255 139 G HA3 0.370 4.330 3.960 0.000 0.000 0.255 139 G C 0.417 175.273 174.900 -0.073 0.000 1.205 139 G CA -0.438 44.540 45.100 -0.203 0.000 0.884 139 G HN 0.765 nan 8.290 nan 0.000 0.549 140 G N -1.143 107.642 108.800 -0.026 0.000 2.225 140 G HA2 0.320 4.280 3.960 0.000 0.000 0.245 140 G HA3 0.320 4.280 3.960 0.000 0.000 0.245 140 G C 0.733 175.597 174.900 -0.061 0.000 1.249 140 G CA 0.081 45.160 45.100 -0.036 0.000 0.919 140 G HN 0.890 nan 8.290 nan 0.000 0.486 141 R N -0.542 119.913 120.500 -0.075 0.000 3.951 141 R HA -0.191 4.149 4.340 0.000 0.000 0.352 141 R C 1.093 177.326 176.300 -0.112 0.000 1.178 141 R CA 0.577 56.616 56.100 -0.101 0.000 0.949 141 R CB -1.934 28.315 30.300 -0.086 0.000 1.452 141 R HN 1.015 nan 8.270 nan 0.000 0.540 142 A N 0.279 123.042 122.820 -0.096 0.000 2.366 142 A HA 0.526 4.846 4.320 0.000 0.000 0.249 142 A C 0.328 177.844 177.584 -0.114 0.000 1.084 142 A CA -0.034 51.944 52.037 -0.098 0.000 0.794 142 A CB 0.806 19.749 19.000 -0.094 0.000 1.034 142 A HN 0.049 nan 8.150 nan 0.000 0.491 143 V N 2.727 122.573 119.914 -0.113 0.000 2.531 143 V HA 0.321 4.441 4.120 0.000 0.000 0.301 143 V C -0.765 175.259 176.094 -0.117 0.000 1.034 143 V CA -0.474 61.733 62.300 -0.154 0.000 0.865 143 V CB 1.462 33.223 31.823 -0.104 0.000 0.995 143 V HN 0.652 nan 8.190 nan 0.000 0.424 144 I N 4.627 125.108 120.570 -0.149 0.000 2.330 144 I HA 0.428 4.598 4.170 0.000 0.000 0.289 144 I C 0.276 176.362 176.117 -0.052 0.000 1.001 144 I CA -0.449 60.805 61.300 -0.076 0.000 1.193 144 I CB 1.270 39.240 38.000 -0.051 0.000 1.345 144 I HN 0.567 nan 8.210 nan 0.000 0.461 145 N N 7.418 126.131 118.700 0.020 0.000 2.434 145 N HA 0.388 5.128 4.740 0.000 0.000 0.266 145 N C -2.429 173.134 175.510 0.088 0.000 1.223 145 N CA -1.294 51.814 53.050 0.098 0.000 0.972 145 N CB 0.742 39.289 38.487 0.099 0.000 1.207 145 N HN 0.204 nan 8.380 nan 0.000 0.525 146 P HA 0.083 nan 4.420 nan 0.000 0.268 146 P C 0.644 177.976 177.300 0.054 0.000 1.205 146 P CA 0.607 63.757 63.100 0.083 0.000 0.771 146 P CB 0.353 32.100 31.700 0.078 0.000 0.858 147 G N 0.737 109.563 108.800 0.043 0.000 2.176 147 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 147 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 147 G C 0.116 175.031 174.900 0.025 0.000 0.979 147 G CA -0.162 44.956 45.100 0.031 0.000 0.641 147 G HN 0.535 nan 8.290 nan 0.000 0.530 148 V N 1.231 121.161 119.914 0.027 0.000 2.607 148 V HA 0.624 4.744 4.120 0.000 0.000 0.289 148 V C 0.648 176.752 176.094 0.017 0.000 1.053 148 V CA 0.476 62.788 62.300 0.020 0.000 0.996 148 V CB 1.691 33.526 31.823 0.019 0.000 0.995 148 V HN 0.277 nan 8.190 nan 0.000 0.476 149 T N 6.027 120.589 114.554 0.013 0.000 2.812 149 T HA 0.593 4.943 4.350 0.000 0.000 0.282 149 T C -0.389 174.318 174.700 0.010 0.000 0.990 149 T CA -0.150 61.957 62.100 0.012 0.000 0.960 149 T CB 0.800 69.673 68.868 0.008 0.000 0.948 149 T HN 0.357 nan 8.240 nan 0.000 0.438 150 I N 2.663 123.242 120.570 0.014 0.000 2.354 150 I HA 0.479 4.649 4.170 0.000 0.000 0.292 150 I C 1.193 177.320 176.117 0.016 0.000 0.989 150 I CA -0.708 60.599 61.300 0.013 0.000 1.188 150 I CB 1.597 39.606 38.000 0.016 0.000 1.342 150 I HN 0.693 nan 8.210 nan 0.000 0.457 151 G N 4.705 113.513 108.800 0.013 0.000 2.516 151 G HA2 0.145 4.105 3.960 0.000 0.000 0.276 151 G HA3 0.145 4.105 3.960 0.000 0.000 0.276 151 G C -0.365 174.548 174.900 0.022 0.000 1.390 151 G CA -0.458 44.651 45.100 0.015 0.000 1.050 151 G HN 0.544 nan 8.290 nan 0.000 0.519 152 D N 0.321 120.734 120.400 0.022 0.000 2.339 152 D HA 0.136 4.776 4.640 0.000 0.000 0.245 152 D C 0.139 176.457 176.300 0.030 0.000 1.115 152 D CA 0.034 54.051 54.000 0.028 0.000 0.917 152 D CB 0.664 41.478 40.800 0.024 0.000 1.192 152 D HN 0.341 nan 8.370 nan 0.000 0.428 153 N N -0.533 118.191 118.700 0.040 0.000 2.754 153 N HA -0.154 4.586 4.740 0.000 0.000 0.248 153 N C -0.872 174.667 175.510 0.048 0.000 1.093 153 N CA 0.332 53.410 53.050 0.046 0.000 0.699 153 N CB -1.524 36.983 38.487 0.034 0.000 1.016 153 N HN 0.143 nan 8.380 nan 0.000 0.552 154 V N 0.484 120.426 119.914 0.047 0.000 2.532 154 V HA 0.468 4.588 4.120 0.000 0.000 0.295 154 V C 0.646 176.757 176.094 0.029 0.000 1.041 154 V CA -0.736 61.580 62.300 0.026 0.000 0.926 154 V CB 2.281 34.110 31.823 0.010 0.000 0.992 154 V HN -0.004 nan 8.190 nan 0.000 0.457 155 V N 5.454 125.355 119.914 -0.021 0.000 2.384 155 V HA 0.403 4.523 4.120 0.000 0.000 0.287 155 V C -0.241 175.719 176.094 -0.223 0.000 1.020 155 V CA -0.505 61.715 62.300 -0.133 0.000 0.850 155 V CB 1.899 33.644 31.823 -0.129 0.000 0.987 155 V HN 0.594 nan 8.190 nan 0.000 0.436 156 V N 5.039 124.765 119.914 -0.313 0.000 2.328 156 V HA 0.606 4.726 4.120 0.000 0.000 0.278 156 V C 0.710 176.572 176.094 -0.386 0.000 1.021 156 V CA -0.610 61.530 62.300 -0.266 0.000 0.838 156 V CB 1.415 33.131 31.823 -0.178 0.000 0.999 156 V HN 0.988 nan 8.190 nan 0.000 0.447 157 A N 4.436 127.072 122.820 -0.307 0.000 2.466 157 A HA 0.455 4.775 4.320 0.000 0.000 0.238 157 A C 0.952 178.399 177.584 -0.229 0.000 1.074 157 A CA 0.242 52.099 52.037 -0.300 0.000 0.774 157 A CB 0.160 19.044 19.000 -0.193 0.000 1.015 157 A HN 1.256 nan 8.150 nan 0.000 0.498 158 S N 1.090 116.670 115.700 -0.201 0.000 2.558 158 S HA 0.377 4.847 4.470 0.000 0.000 0.293 158 S C 1.271 175.814 174.600 -0.095 0.000 1.292 158 S CA 0.311 58.437 58.200 -0.124 0.000 1.063 158 S CB 0.190 63.346 63.200 -0.074 0.000 0.831 158 S HN 2.600 nan 8.310 nan 0.000 0.499 159 G N 1.495 110.245 108.800 -0.084 0.000 2.189 159 G HA2 -0.091 3.869 3.960 0.000 0.000 0.267 159 G HA3 -0.091 3.869 3.960 0.000 0.000 0.267 159 G C 0.383 175.241 174.900 -0.070 0.000 0.975 159 G CA 0.216 45.274 45.100 -0.070 0.000 0.644 159 G HN 1.772 nan 8.290 nan 0.000 0.537 160 A N -0.598 122.171 122.820 -0.085 0.000 2.445 160 A HA 0.613 4.933 4.320 0.000 0.000 0.242 160 A C 0.389 177.936 177.584 -0.062 0.000 1.075 160 A CA 0.563 52.556 52.037 -0.075 0.000 0.777 160 A CB 0.990 19.934 19.000 -0.093 0.000 1.013 160 A HN 1.153 nan 8.150 nan 0.000 0.493 161 V N 3.781 123.669 119.914 -0.043 0.000 2.326 161 V HA 0.254 4.374 4.120 0.000 0.000 0.281 161 V C -0.293 175.789 176.094 -0.020 0.000 1.015 161 V CA -0.455 61.828 62.300 -0.028 0.000 0.823 161 V CB 1.234 33.052 31.823 -0.009 0.000 1.009 161 V HN 0.605 nan 8.190 nan 0.000 0.436 162 V N 4.901 124.801 119.914 -0.023 0.000 2.368 162 V HA 0.260 4.380 4.120 0.000 0.000 0.266 162 V C 1.266 177.362 176.094 0.003 0.000 1.045 162 V CA 0.407 62.697 62.300 -0.015 0.000 0.899 162 V CB 1.164 32.973 31.823 -0.023 0.000 1.006 162 V HN 1.014 nan 8.190 nan 0.000 0.470 163 T N 1.144 115.703 114.554 0.008 0.000 3.010 163 T HA 0.353 4.703 4.350 0.000 0.000 0.257 163 T C 0.448 175.157 174.700 0.016 0.000 1.020 163 T CA -0.059 62.052 62.100 0.019 0.000 0.938 163 T CB 0.303 69.183 68.868 0.021 0.000 1.049 163 T HN 0.519 nan 8.240 nan 0.000 0.522 164 K N 0.778 121.183 120.400 0.008 0.000 2.466 164 K HA 0.490 4.810 4.320 0.000 0.000 0.260 164 K C -1.533 175.069 176.600 0.004 0.000 1.011 164 K CA -1.078 55.214 56.287 0.007 0.000 0.871 164 K CB 1.288 33.791 32.500 0.005 0.000 1.404 164 K HN -0.063 nan 8.250 nan 0.000 0.450 165 D N 1.052 121.455 120.400 0.005 0.000 2.423 165 D HA 0.111 4.751 4.640 0.000 0.000 0.238 165 D C -0.651 175.648 176.300 -0.000 0.000 1.142 165 D CA 0.160 54.162 54.000 0.003 0.000 0.884 165 D CB 0.781 41.583 40.800 0.004 0.000 1.199 165 D HN 0.009 nan 8.370 nan 0.000 0.438 166 V N 4.139 124.052 119.914 -0.001 0.000 2.448 166 V HA 0.338 4.458 4.120 0.000 0.000 0.295 166 V C -1.923 174.171 176.094 -0.001 0.000 1.025 166 V CA -1.414 60.883 62.300 -0.005 0.000 0.859 166 V CB 1.814 33.631 31.823 -0.010 0.000 0.988 166 V HN 0.506 nan 8.190 nan 0.000 0.431 167 P HA 0.250 nan 4.420 nan 0.000 0.277 167 P C -0.734 176.568 177.300 0.003 0.000 1.271 167 P CA -0.513 62.588 63.100 0.001 0.000 0.795 167 P CB 0.729 32.429 31.700 0.000 0.000 1.101 168 D N 0.468 120.872 120.400 0.005 0.000 2.400 168 D HA -0.019 4.621 4.640 0.000 0.000 0.238 168 D C 0.579 176.884 176.300 0.008 0.000 1.157 168 D CA 0.673 54.678 54.000 0.009 0.000 0.889 168 D CB -0.431 40.374 40.800 0.009 0.000 1.199 168 D HN 0.343 nan 8.370 nan 0.000 0.436 169 N N -0.733 117.975 118.700 0.012 0.000 2.758 169 N HA -0.154 4.586 4.740 0.000 0.000 0.248 169 N C -0.532 174.983 175.510 0.008 0.000 1.076 169 N CA 0.793 53.851 53.050 0.013 0.000 0.696 169 N CB -1.496 36.998 38.487 0.011 0.000 0.979 169 N HN 0.351 nan 8.380 nan 0.000 0.550 170 V N -4.785 115.131 119.914 0.003 0.000 3.130 170 V HA 0.816 4.936 4.120 0.000 0.000 0.310 170 V C 0.257 176.341 176.094 -0.016 0.000 1.158 170 V CA -0.996 61.300 62.300 -0.005 0.000 1.029 170 V CB 2.777 34.593 31.823 -0.010 0.000 1.057 170 V HN -0.157 nan 8.190 nan 0.000 0.436 171 V N 2.995 122.893 119.914 -0.026 0.000 2.394 171 V HA 0.677 4.797 4.120 0.000 0.000 0.282 171 V C 0.199 176.256 176.094 -0.061 0.000 1.031 171 V CA -0.050 62.216 62.300 -0.056 0.000 0.881 171 V CB 1.314 33.103 31.823 -0.056 0.000 0.982 171 V HN 1.111 nan 8.190 nan 0.000 0.451 172 V N 2.202 122.067 119.914 -0.081 0.000 2.815 172 V HA 1.137 5.257 4.120 0.000 0.000 0.314 172 V C 0.118 176.155 176.094 -0.094 0.000 1.064 172 V CA -0.258 61.999 62.300 -0.072 0.000 0.952 172 V CB 1.626 33.414 31.823 -0.058 0.000 1.020 172 V HN 1.082 nan 8.190 nan 0.000 0.439 173 G N -0.293 108.462 108.800 -0.074 0.000 2.601 173 G HA2 0.843 4.803 3.960 0.000 0.000 0.291 173 G HA3 0.843 4.803 3.960 0.000 0.000 0.291 173 G C -0.263 174.604 174.900 -0.055 0.000 1.456 173 G CA 0.216 45.270 45.100 -0.078 0.000 0.804 173 G HN 2.366 nan 8.290 nan 0.000 0.499 174 G N -0.750 108.019 108.800 -0.051 0.000 2.603 174 G HA2 0.224 4.184 3.960 0.000 0.000 0.686 174 G HA3 0.224 4.184 3.960 0.000 0.000 0.686 174 G C -0.713 174.168 174.900 -0.032 0.000 1.286 174 G CA -0.080 44.998 45.100 -0.037 0.000 0.871 174 G HN 1.418 nan 8.290 nan 0.000 0.568 175 N N 0.808 119.494 118.700 -0.022 0.000 2.577 175 N HA 0.584 5.324 4.740 0.000 0.000 0.275 175 N C -2.342 173.162 175.510 -0.009 0.000 1.091 175 N CA -1.259 51.782 53.050 -0.015 0.000 0.843 175 N CB 1.448 39.927 38.487 -0.013 0.000 1.295 175 N HN 0.511 nan 8.380 nan 0.000 0.530 176 P HA 0.220 nan 4.420 nan 0.000 0.274 176 P C -0.785 176.506 177.300 -0.015 0.000 1.231 176 P CA -0.520 62.576 63.100 -0.007 0.000 0.790 176 P CB 0.787 32.486 31.700 -0.002 0.000 0.951 177 A N 2.994 125.802 122.820 -0.019 0.000 2.450 177 A HA 0.375 4.695 4.320 0.000 0.000 0.255 177 A C 0.314 177.884 177.584 -0.024 0.000 1.096 177 A CA -0.169 51.851 52.037 -0.029 0.000 0.778 177 A CB -0.098 18.881 19.000 -0.035 0.000 1.031 177 A HN 0.534 nan 8.150 nan 0.000 0.494 178 R N 1.700 122.183 120.500 -0.027 0.000 2.888 178 R HA 0.530 4.870 4.340 0.000 0.000 0.266 178 R C -1.080 175.204 176.300 -0.027 0.000 1.020 178 R CA -0.962 55.125 56.100 -0.022 0.000 0.963 178 R CB 1.477 31.766 30.300 -0.018 0.000 1.197 178 R HN 0.650 nan 8.270 nan 0.000 0.481 179 I N 2.474 123.031 120.570 -0.021 0.000 2.587 179 I HA -0.098 4.072 4.170 0.000 0.000 0.284 179 I C 1.074 177.178 176.117 -0.022 0.000 1.134 179 I CA 0.140 61.426 61.300 -0.022 0.000 1.410 179 I CB 0.450 38.441 38.000 -0.015 0.000 1.392 179 I HN 0.505 nan 8.210 nan 0.000 0.545 180 I N 5.385 125.939 120.570 -0.028 0.000 2.810 180 I HA 0.067 4.237 4.170 0.000 0.000 0.262 180 I C 0.664 176.770 176.117 -0.019 0.000 1.131 180 I CA 1.101 62.385 61.300 -0.026 0.000 1.453 180 I CB -0.610 37.368 38.000 -0.037 0.000 1.161 180 I HN 0.619 nan 8.210 nan 0.000 0.444 181 K N -0.039 120.350 120.400 -0.018 0.000 2.568 181 K HA 0.431 4.751 4.320 0.000 0.000 0.273 181 K C -0.799 175.796 176.600 -0.007 0.000 0.951 181 K CA -0.817 55.464 56.287 -0.010 0.000 0.854 181 K CB 1.840 34.336 32.500 -0.006 0.000 1.424 181 K HN -0.274 nan 8.250 nan 0.000 0.427 182 K N 1.469 121.867 120.400 -0.003 0.000 2.295 182 K HA 0.242 4.562 4.320 0.000 0.000 0.270 182 K C -0.067 176.536 176.600 0.005 0.000 1.011 182 K CA -0.533 55.754 56.287 0.000 0.000 0.953 182 K CB 0.530 33.031 32.500 0.001 0.000 0.956 182 K HN 0.394 nan 8.250 nan 0.000 0.477 183 L N 0.000 121.228 121.223 0.008 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.849 54.840 0.014 0.000 0.813 183 L CB 0.000 42.070 42.059 0.019 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502