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 2o3b_1_A DATA FIRST_RESID 34 DATA SEQUENCE GSISVHLLLG NPSGATPTKL TPDNYLMVKN QYALSYNNSK GTANWVAWQL DATA SEQUENCE NSSWLGNAER QDNFRPDKTL PAGWVRVTPS MYSGSGYARG HIAPSADRTK DATA SEQUENCE TTEDNAATFL MTNMMPQTPD NNRNTWGNLE DYCRELVSQG KELYIVAGPN DATA SEQUENCE GSLGKPLKGK VTVPKSTWKI VVVLDSPGSG LEGITANTRV IAVNIPNDPE DATA SEQUENCE LNNDWRAYKV SVDELESLTG YDFLSNVSPN IQTSIESKVD N 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 34 G C 0.000 174.908 174.900 0.013 0.000 0.946 34 G CA 0.000 45.107 45.100 0.012 0.000 0.502 35 S N -0.471 115.241 115.700 0.021 0.000 2.578 35 S HA 0.329 4.804 4.470 0.010 0.000 0.231 35 S C 0.922 175.551 174.600 0.048 0.000 0.994 35 S CA -0.287 57.931 58.200 0.030 0.000 0.956 35 S CB -0.066 63.153 63.200 0.030 0.000 0.870 35 S HN 0.440 nan 8.310 nan 0.000 0.494 36 I N 2.150 122.744 120.570 0.040 0.000 2.692 36 I HA 0.204 4.379 4.170 0.010 0.000 0.284 36 I C 0.476 176.625 176.117 0.053 0.000 1.159 36 I CA 0.311 61.636 61.300 0.042 0.000 1.423 36 I CB 0.913 38.930 38.000 0.028 0.000 1.380 36 I HN 0.099 nan 8.210 nan 0.000 0.580 37 S N 3.672 119.408 115.700 0.060 0.000 2.535 37 S HA 0.244 4.720 4.470 0.010 0.000 0.272 37 S C 0.457 175.073 174.600 0.026 0.000 1.149 37 S CA -0.713 57.522 58.200 0.057 0.000 0.888 37 S CB 1.601 64.887 63.200 0.143 0.000 1.110 37 S HN 0.491 nan 8.310 nan 0.000 0.463 38 V N 2.222 122.097 119.914 -0.065 0.000 2.594 38 V HA -0.033 4.093 4.120 0.010 0.000 0.253 38 V C 1.933 178.083 176.094 0.093 0.000 1.069 38 V CA 1.649 63.948 62.300 -0.002 0.000 1.082 38 V CB -1.217 30.611 31.823 0.007 0.000 0.680 38 V HN 0.948 nan 8.190 nan 0.000 0.469 39 H N 0.644 119.866 119.070 0.253 0.000 2.521 39 H HA 0.182 4.744 4.556 0.009 0.000 0.286 39 H C 1.746 177.213 175.328 0.231 0.000 1.034 39 H CA 1.381 57.589 56.048 0.266 0.000 1.278 39 H CB 0.011 29.928 29.762 0.258 0.000 1.386 39 H HN 0.445 nan 8.280 nan 0.000 0.567 40 L N 0.732 122.100 121.223 0.243 0.000 2.741 40 L HA 0.040 4.386 4.340 0.010 0.000 0.237 40 L C 1.851 178.733 176.870 0.020 0.000 1.178 40 L CA -0.230 54.696 54.840 0.144 0.000 0.973 40 L CB 0.149 42.302 42.059 0.156 0.000 1.255 40 L HN 0.059 nan 8.230 nan 0.000 0.498 41 L N 0.294 121.495 121.223 -0.038 0.000 2.051 41 L HA -0.267 4.079 4.340 0.010 0.000 0.214 41 L C 2.125 178.862 176.870 -0.222 0.000 1.076 41 L CA 2.042 56.765 54.840 -0.196 0.000 0.758 41 L CB -0.158 41.606 42.059 -0.492 0.000 0.890 41 L HN 0.228 nan 8.230 nan 0.000 0.433 42 L N -0.911 120.174 121.223 -0.231 0.000 2.217 42 L HA 0.291 4.636 4.340 0.010 0.000 0.211 42 L C 1.130 177.941 176.870 -0.098 0.000 1.107 42 L CA 0.960 55.702 54.840 -0.165 0.000 0.783 42 L CB -1.181 40.803 42.059 -0.124 0.000 0.919 42 L HN 0.464 nan 8.230 nan 0.000 0.442 43 G N -1.214 107.534 108.800 -0.087 0.000 2.326 43 G HA2 -0.090 3.876 3.960 0.010 0.000 0.413 43 G HA3 -0.090 3.876 3.960 0.010 0.000 0.413 43 G C -1.149 173.666 174.900 -0.142 0.000 1.444 43 G CA -0.837 44.210 45.100 -0.088 0.000 1.002 43 G HN -0.029 nan 8.290 nan 0.000 0.649 44 N N 1.158 119.783 118.700 -0.127 0.000 2.437 44 N HA 0.420 5.166 4.740 0.010 0.000 0.243 44 N C -1.126 174.198 175.510 -0.311 0.000 1.041 44 N CA -1.790 51.165 53.050 -0.158 0.000 0.940 44 N CB 1.757 40.262 38.487 0.030 0.000 1.133 44 N HN 0.099 nan 8.380 nan 0.000 0.506 45 P HA -0.118 nan 4.420 nan 0.000 0.216 45 P C 0.779 177.709 177.300 -0.616 0.000 1.153 45 P CA 1.388 64.012 63.100 -0.794 0.000 0.858 45 P CB 0.288 31.243 31.700 -1.242 0.000 0.789 46 S N -3.016 112.435 115.700 -0.415 0.000 2.593 46 S HA 0.407 4.883 4.470 0.010 0.000 0.236 46 S C 1.354 175.955 174.600 0.003 0.000 0.991 46 S CA 0.135 58.202 58.200 -0.221 0.000 0.963 46 S CB -0.711 62.350 63.200 -0.232 0.000 0.865 46 S HN 0.281 nan 8.310 nan 0.000 0.488 47 G N 1.339 110.149 108.800 0.017 0.000 2.249 47 G HA2 -0.121 3.845 3.960 0.010 0.000 0.273 47 G HA3 -0.121 3.845 3.960 0.010 0.000 0.273 47 G C 0.315 175.274 174.900 0.098 0.000 1.036 47 G CA -0.028 45.102 45.100 0.051 0.000 0.824 47 G HN 1.329 nan 8.290 nan 0.000 0.504 48 A N 0.062 122.981 122.820 0.165 0.000 2.477 48 A HA 0.727 5.053 4.320 0.010 0.000 0.246 48 A C 0.918 178.562 177.584 0.100 0.000 1.078 48 A CA 1.091 53.211 52.037 0.138 0.000 0.770 48 A CB 0.377 19.457 19.000 0.133 0.000 1.011 48 A HN 1.740 nan 8.150 nan 0.000 0.494 49 T N -0.002 114.600 114.554 0.081 0.000 2.908 49 T HA 0.678 5.034 4.350 0.010 0.000 0.290 49 T C -2.630 172.082 174.700 0.021 0.000 1.034 49 T CA -1.907 60.227 62.100 0.056 0.000 1.010 49 T CB 1.943 70.856 68.868 0.075 0.000 1.068 49 T HN 0.406 nan 8.240 nan 0.000 0.481 50 P HA 0.131 nan 4.420 nan 0.000 0.261 50 P C -0.049 177.342 177.300 0.152 0.000 1.650 50 P CA -0.127 62.898 63.100 -0.125 0.000 0.846 50 P CB -1.126 30.509 31.700 -0.107 0.000 1.758 51 T N -2.543 112.180 114.554 0.282 0.000 2.758 51 T HA 0.310 4.665 4.350 0.010 0.000 0.285 51 T C 1.092 176.038 174.700 0.411 0.000 0.981 51 T CA -0.903 61.376 62.100 0.299 0.000 0.965 51 T CB 1.700 70.678 68.868 0.185 0.000 0.927 51 T HN 0.110 nan 8.240 nan 0.000 0.448 52 K N 2.821 123.366 120.400 0.243 0.000 2.555 52 K HA 0.101 4.426 4.320 0.010 0.000 0.193 52 K C 1.231 177.984 176.600 0.255 0.000 1.032 52 K CA 0.463 56.822 56.287 0.121 0.000 1.004 52 K CB -0.286 32.126 32.500 -0.147 0.000 0.804 52 K HN 0.568 nan 8.250 nan 0.000 0.496 53 L N 1.769 123.109 121.223 0.195 0.000 2.418 53 L HA -0.003 4.343 4.340 0.010 0.000 0.218 53 L C 0.905 177.860 176.870 0.143 0.000 1.125 53 L CA 0.714 55.644 54.840 0.149 0.000 0.835 53 L CB 0.031 42.154 42.059 0.106 0.000 0.953 53 L HN 0.335 nan 8.230 nan 0.000 0.454 54 T N -3.712 110.956 114.554 0.191 0.000 3.390 54 T HA 0.251 4.607 4.350 0.010 0.000 0.315 54 T C -1.584 173.232 174.700 0.194 0.000 1.799 54 T CA -1.664 60.530 62.100 0.157 0.000 1.553 54 T CB 0.530 69.495 68.868 0.161 0.000 1.002 54 T HN -0.051 nan 8.240 nan 0.000 0.715 55 P HA 0.001 nan 4.420 nan 0.000 0.228 55 P C 0.086 177.216 177.300 -0.283 0.000 1.151 55 P CA 0.819 63.797 63.100 -0.202 0.000 0.770 55 P CB 0.249 31.632 31.700 -0.529 0.000 0.786 56 D N -1.105 119.223 120.400 -0.121 0.000 2.398 56 D HA 0.048 4.693 4.640 0.010 0.000 0.210 56 D C 0.444 176.728 176.300 -0.027 0.000 1.094 56 D CA 0.397 54.318 54.000 -0.132 0.000 0.839 56 D CB -0.208 40.526 40.800 -0.110 0.000 0.963 56 D HN 0.150 nan 8.370 nan 0.000 0.506 57 N N 0.279 119.020 118.700 0.069 0.000 2.620 57 N HA -0.041 4.705 4.740 0.010 0.000 0.277 57 N C -1.636 173.981 175.510 0.180 0.000 1.726 57 N CA -0.431 52.674 53.050 0.092 0.000 0.840 57 N CB -0.279 38.266 38.487 0.097 0.000 1.379 57 N HN -0.122 nan 8.380 nan 0.000 0.506 58 Y N 1.494 121.860 120.300 0.110 0.000 2.504 58 Y HA 0.414 4.970 4.550 0.010 0.000 0.351 58 Y C -0.315 175.650 175.900 0.109 0.000 0.988 58 Y CA -0.928 57.292 58.100 0.199 0.000 1.239 58 Y CB 0.258 38.997 38.460 0.465 0.000 1.128 58 Y HN 0.238 nan 8.280 nan 0.000 0.525 59 L N 7.347 128.411 121.223 -0.265 0.000 2.462 59 L HA 0.231 4.577 4.340 0.010 0.000 0.272 59 L C -0.906 175.653 176.870 -0.518 0.000 1.166 59 L CA 0.800 55.459 54.840 -0.301 0.000 0.880 59 L CB -0.027 41.954 42.059 -0.130 0.000 1.142 59 L HN 0.717 nan 8.230 nan 0.000 0.473 60 M N 5.578 124.995 119.600 -0.305 0.000 2.204 60 M HA 0.419 4.905 4.480 0.010 0.000 0.293 60 M C -1.245 174.998 176.300 -0.095 0.000 0.994 60 M CA -0.584 54.578 55.300 -0.230 0.000 0.925 60 M CB 2.014 34.540 32.600 -0.122 0.000 1.577 60 M HN 0.237 nan 8.290 nan 0.000 0.439 61 V N 3.990 123.860 119.914 -0.074 0.000 2.417 61 V HA 0.538 4.664 4.120 0.010 0.000 0.291 61 V C -0.254 175.810 176.094 -0.049 0.000 1.024 61 V CA -0.642 61.653 62.300 -0.008 0.000 0.861 61 V CB 1.871 33.714 31.823 0.033 0.000 0.985 61 V HN 0.788 nan 8.190 nan 0.000 0.436 62 K N 2.713 123.057 120.400 -0.093 0.000 2.352 62 K HA 0.511 4.837 4.320 0.010 0.000 0.240 62 K C 0.347 176.930 176.600 -0.029 0.000 1.017 62 K CA -1.010 55.180 56.287 -0.161 0.000 0.851 62 K CB 1.179 33.408 32.500 -0.451 0.000 1.261 62 K HN 0.339 nan 8.250 nan 0.000 0.451 63 N N 0.959 119.668 118.700 0.014 0.000 2.188 63 N HA -0.141 4.605 4.740 0.010 0.000 0.184 63 N C 1.272 177.015 175.510 0.388 0.000 1.018 63 N CA 1.485 54.649 53.050 0.191 0.000 0.858 63 N CB 0.041 38.625 38.487 0.161 0.000 0.989 63 N HN 0.421 nan 8.380 nan 0.000 0.426 64 Q N -0.638 119.206 119.800 0.073 0.000 2.269 64 Q HA 0.092 4.438 4.340 0.010 0.000 0.201 64 Q C -0.321 175.358 176.000 -0.534 0.000 0.946 64 Q CA 0.724 56.482 55.803 -0.075 0.000 0.877 64 Q CB -0.001 28.702 28.738 -0.059 0.000 0.963 64 Q HN 0.600 nan 8.270 nan 0.000 0.472 65 Y N -4.425 115.593 120.300 -0.470 0.000 2.732 65 Y HA 0.723 5.278 4.550 0.009 0.000 0.342 65 Y C -1.764 174.094 175.900 -0.069 0.000 1.203 65 Y CA -2.109 55.641 58.100 -0.583 0.000 1.092 65 Y CB 0.359 38.598 38.460 -0.369 0.000 1.345 65 Y HN -0.199 nan 8.280 nan 0.000 0.458 66 A N 2.024 125.050 122.820 0.342 0.000 2.356 66 A HA 0.973 5.299 4.320 0.010 0.000 0.323 66 A C -1.209 176.596 177.584 0.368 0.000 1.119 66 A CA -0.495 51.746 52.037 0.339 0.000 0.790 66 A CB 1.403 20.649 19.000 0.409 0.000 1.273 66 A HN 1.530 nan 8.150 nan 0.000 0.452 67 L N -1.135 120.130 121.223 0.070 0.000 2.600 67 L HA 0.895 5.241 4.340 0.010 0.000 0.257 67 L C -0.496 175.925 176.870 -0.749 0.000 1.048 67 L CA -0.588 54.051 54.840 -0.335 0.000 0.869 67 L CB 1.837 43.863 42.059 -0.055 0.000 1.482 67 L HN 0.581 nan 8.230 nan 0.000 0.408 68 S N 0.345 115.325 115.700 -1.200 0.000 2.530 68 S HA 0.553 5.029 4.470 0.010 0.000 0.322 68 S C -1.189 173.230 174.600 -0.301 0.000 1.085 68 S CA -0.360 57.358 58.200 -0.803 0.000 1.096 68 S CB 0.398 62.917 63.200 -1.136 0.000 0.988 68 S HN 0.616 nan 8.310 nan 0.000 0.466 69 Y N 4.942 125.177 120.300 -0.109 0.000 2.299 69 Y HA 0.526 5.081 4.550 0.008 0.000 0.326 69 Y C 0.104 176.039 175.900 0.059 0.000 1.164 69 Y CA -0.602 57.528 58.100 0.050 0.000 1.234 69 Y CB 0.908 39.527 38.460 0.264 0.000 1.219 69 Y HN 0.695 nan 8.280 nan 0.000 0.497 70 N N 4.786 123.054 118.700 -0.719 0.000 2.569 70 N HA 0.051 4.797 4.740 0.010 0.000 0.254 70 N C 0.112 175.081 175.510 -0.902 0.000 1.004 70 N CA -0.159 52.557 53.050 -0.557 0.000 0.904 70 N CB 0.552 38.856 38.487 -0.306 0.000 1.165 70 N HN 0.940 nan 8.380 nan 0.000 0.513 71 N N 1.985 120.234 118.700 -0.752 0.000 2.149 71 N HA -0.194 4.552 4.740 0.010 0.000 0.188 71 N C 1.546 176.804 175.510 -0.419 0.000 1.019 71 N CA 2.190 54.859 53.050 -0.635 0.000 0.857 71 N CB 0.180 38.076 38.487 -0.985 0.000 0.997 71 N HN 0.540 nan 8.380 nan 0.000 0.426 72 S N -0.919 114.568 115.700 -0.355 0.000 2.423 72 S HA -0.012 4.464 4.470 0.010 0.000 0.231 72 S C 1.658 176.141 174.600 -0.196 0.000 1.014 72 S CA 0.674 58.733 58.200 -0.234 0.000 0.965 72 S CB -0.174 62.916 63.200 -0.184 0.000 0.785 72 S HN 0.314 nan 8.310 nan 0.000 0.495 73 K N 0.372 120.632 120.400 -0.233 0.000 2.323 73 K HA 0.251 4.577 4.320 0.010 0.000 0.197 73 K C 1.328 177.828 176.600 -0.165 0.000 1.043 73 K CA 0.463 56.641 56.287 -0.182 0.000 0.997 73 K CB -0.130 32.272 32.500 -0.163 0.000 0.807 73 K HN 0.537 nan 8.250 nan 0.000 0.497 74 G N 2.275 110.954 108.800 -0.201 0.000 2.143 74 G HA2 -0.272 3.694 3.960 0.010 0.000 0.248 74 G HA3 -0.272 3.694 3.960 0.010 0.000 0.248 74 G C 0.209 175.134 174.900 0.042 0.000 0.991 74 G CA 0.847 45.927 45.100 -0.033 0.000 0.689 74 G HN 0.459 nan 8.290 nan 0.000 0.522 75 T N -3.630 110.861 114.554 -0.105 0.000 2.731 75 T HA 0.885 5.241 4.350 0.010 0.000 0.300 75 T C 0.080 174.737 174.700 -0.071 0.000 1.283 75 T CA 0.348 62.461 62.100 0.022 0.000 1.005 75 T CB 1.516 70.379 68.868 -0.008 0.000 1.420 75 T HN 1.799 nan 8.240 nan 0.000 0.503 76 A N 0.623 123.473 122.820 0.051 0.000 2.304 76 A HA 0.564 4.889 4.320 0.010 0.000 0.271 76 A C 1.071 178.666 177.584 0.018 0.000 1.091 76 A CA -0.766 51.286 52.037 0.025 0.000 0.812 76 A CB 0.013 19.036 19.000 0.039 0.000 1.056 76 A HN 0.847 nan 8.150 nan 0.000 0.489 77 N N -0.048 118.649 118.700 -0.004 0.000 2.395 77 N HA 0.078 4.824 4.740 0.010 0.000 0.175 77 N C -0.186 175.651 175.510 0.544 0.000 1.029 77 N CA 1.098 54.294 53.050 0.243 0.000 0.897 77 N CB 0.080 38.697 38.487 0.217 0.000 0.991 77 N HN 0.822 nan 8.380 nan 0.000 0.441 78 W N -1.376 120.097 121.300 0.289 0.000 3.173 78 W HA 0.458 5.123 4.660 0.010 0.000 0.313 78 W C -2.172 174.477 176.519 0.217 0.000 1.228 78 W CA -0.699 56.829 57.345 0.306 0.000 1.185 78 W CB 0.402 30.185 29.460 0.540 0.000 1.390 78 W HN -0.465 nan 8.180 nan 0.000 0.568 79 V N 1.714 122.001 119.914 0.622 0.000 2.686 79 V HA 0.764 4.890 4.120 0.010 0.000 0.306 79 V C -0.171 176.377 176.094 0.756 0.000 1.065 79 V CA -0.582 62.031 62.300 0.522 0.000 0.894 79 V CB 1.147 33.059 31.823 0.148 0.000 1.004 79 V HN 0.821 nan 8.190 nan 0.000 0.424 80 A N 4.647 127.930 122.820 0.772 0.000 2.350 80 A HA 1.027 5.353 4.320 0.010 0.000 0.324 80 A C -1.265 176.667 177.584 0.580 0.000 1.118 80 A CA -0.580 51.797 52.037 0.567 0.000 0.783 80 A CB 1.299 20.556 19.000 0.428 0.000 1.236 80 A HN 1.440 nan 8.150 nan 0.000 0.457 81 W N 1.189 122.538 121.300 0.082 0.000 3.248 81 W HA 0.618 5.283 4.660 0.009 0.000 0.311 81 W C -1.026 175.487 176.519 -0.011 0.000 1.258 81 W CA -0.641 56.665 57.345 -0.064 0.000 1.191 81 W CB 0.884 30.165 29.460 -0.298 0.000 1.389 81 W HN 0.810 nan 8.180 nan 0.000 0.561 82 Q N 2.565 122.475 119.800 0.184 0.000 2.235 82 Q HA 0.617 4.963 4.340 0.010 0.000 0.250 82 Q C -1.882 173.945 176.000 -0.288 0.000 0.909 82 Q CA -0.777 54.929 55.803 -0.163 0.000 0.910 82 Q CB 1.656 30.418 28.738 0.039 0.000 1.223 82 Q HN 0.749 nan 8.270 nan 0.000 0.432 83 L N 4.678 125.733 121.223 -0.279 0.000 2.439 83 L HA 0.537 4.883 4.340 0.010 0.000 0.270 83 L C -1.848 175.025 176.870 0.006 0.000 0.972 83 L CA -0.098 54.688 54.840 -0.091 0.000 0.836 83 L CB 1.770 43.780 42.059 -0.081 0.000 1.255 83 L HN 0.951 nan 8.230 nan 0.000 0.404 84 N N 0.917 119.751 118.700 0.223 0.000 3.020 84 N HA 0.339 5.085 4.740 0.010 0.000 0.248 84 N C -0.019 175.600 175.510 0.181 0.000 1.480 84 N CA -0.270 52.871 53.050 0.151 0.000 0.874 84 N CB 0.699 39.259 38.487 0.121 0.000 1.433 84 N HN 0.135 nan 8.380 nan 0.000 0.530 85 S N -0.407 115.344 115.700 0.084 0.000 2.387 85 S HA -0.206 4.269 4.470 0.010 0.000 0.230 85 S C 1.537 176.160 174.600 0.037 0.000 1.035 85 S CA 1.815 60.048 58.200 0.056 0.000 1.014 85 S CB -0.777 62.434 63.200 0.018 0.000 0.836 85 S HN 0.762 nan 8.310 nan 0.000 0.466 86 S N -0.163 115.526 115.700 -0.018 0.000 2.469 86 S HA -0.100 4.375 4.470 0.010 0.000 0.238 86 S C 1.208 175.672 174.600 -0.227 0.000 0.998 86 S CA 0.633 58.742 58.200 -0.151 0.000 0.957 86 S CB -0.677 62.373 63.200 -0.251 0.000 0.764 86 S HN 0.723 nan 8.310 nan 0.000 0.514 87 W N 1.493 122.811 121.300 0.030 0.000 3.003 87 W HA 0.463 5.129 4.660 0.009 0.000 0.257 87 W C 0.332 176.870 176.519 0.031 0.000 1.308 87 W CA -0.619 56.754 57.345 0.046 0.000 1.529 87 W CB 0.045 29.551 29.460 0.076 0.000 1.115 87 W HN 0.158 nan 8.180 nan 0.000 0.659 88 L N 0.365 121.696 121.223 0.181 0.000 2.307 88 L HA 0.766 5.111 4.340 0.010 0.000 0.282 88 L C 0.754 177.659 176.870 0.060 0.000 1.051 88 L CA -0.350 54.559 54.840 0.115 0.000 0.804 88 L CB 0.829 42.940 42.059 0.087 0.000 1.197 88 L HN -0.079 nan 8.230 nan 0.000 0.431 89 G N 1.207 110.038 108.800 0.052 0.000 2.871 89 G HA2 0.193 4.159 3.960 0.010 0.000 0.282 89 G HA3 0.193 4.159 3.960 0.010 0.000 0.282 89 G C -0.294 174.621 174.900 0.025 0.000 1.212 89 G CA -0.400 44.717 45.100 0.029 0.000 0.812 89 G HN 0.512 nan 8.290 nan 0.000 0.547 90 N N 0.709 119.420 118.700 0.017 0.000 2.238 90 N HA 0.305 5.051 4.740 0.010 0.000 0.222 90 N C 0.639 176.158 175.510 0.014 0.000 1.133 90 N CA 0.110 53.168 53.050 0.014 0.000 0.854 90 N CB 1.343 39.834 38.487 0.007 0.000 1.041 90 N HN 0.645 nan 8.380 nan 0.000 0.510 91 A N 1.030 123.863 122.820 0.021 0.000 2.445 91 A HA 0.096 4.422 4.320 0.010 0.000 0.242 91 A C 0.488 178.082 177.584 0.018 0.000 1.075 91 A CA -0.114 51.935 52.037 0.020 0.000 0.777 91 A CB 0.535 19.554 19.000 0.032 0.000 1.013 91 A HN 0.308 nan 8.150 nan 0.000 0.493 92 E N 1.071 121.275 120.200 0.006 0.000 2.266 92 E HA 0.316 4.672 4.350 0.010 0.000 0.277 92 E C 0.291 176.889 176.600 -0.004 0.000 1.018 92 E CA -0.748 55.651 56.400 -0.001 0.000 0.840 92 E CB 0.582 30.273 29.700 -0.015 0.000 1.082 92 E HN 0.670 nan 8.360 nan 0.000 0.395 93 R N 3.895 124.399 120.500 0.007 0.000 2.522 93 R HA -0.006 4.340 4.340 0.010 0.000 0.284 93 R C 0.390 176.606 176.300 -0.140 0.000 1.032 93 R CA -0.260 55.853 56.100 0.022 0.000 1.049 93 R CB 0.577 30.938 30.300 0.102 0.000 0.956 93 R HN 0.559 nan 8.270 nan 0.000 0.422 94 Q N 1.678 121.313 119.800 -0.275 0.000 2.187 94 Q HA -0.099 4.246 4.340 0.010 0.000 0.199 94 Q C -0.086 175.432 176.000 -0.803 0.000 0.957 94 Q CA 0.828 56.355 55.803 -0.459 0.000 0.857 94 Q CB -0.202 28.330 28.738 -0.343 0.000 0.929 94 Q HN 0.792 nan 8.270 nan 0.000 0.453 95 D N 1.385 120.795 120.400 -1.649 0.000 2.882 95 D HA -0.144 4.502 4.640 0.010 0.000 0.229 95 D C -0.539 175.177 176.300 -0.972 0.000 1.167 95 D CA 0.930 54.091 54.000 -1.398 0.000 0.759 95 D CB -1.505 39.015 40.800 -0.467 0.000 1.088 95 D HN 0.479 nan 8.370 nan 0.000 0.425 96 N N 0.548 118.653 118.700 -0.993 0.000 3.234 96 N HA 0.105 4.851 4.740 0.010 0.000 0.272 96 N C -0.432 174.962 175.510 -0.194 0.000 1.254 96 N CA -0.425 52.388 53.050 -0.395 0.000 1.087 96 N CB -0.674 37.665 38.487 -0.247 0.000 1.356 96 N HN -0.069 nan 8.380 nan 0.000 0.511 97 F N 2.069 122.033 119.950 0.024 0.000 2.602 97 F HA 0.077 4.609 4.527 0.009 0.000 0.385 97 F C 1.533 177.344 175.800 0.019 0.000 1.063 97 F CA 0.204 58.251 58.000 0.079 0.000 1.233 97 F CB 0.436 39.450 39.000 0.022 0.000 1.067 97 F HN 0.373 nan 8.300 nan 0.000 0.564 98 R N 4.041 124.647 120.500 0.176 0.000 2.692 98 R HA 0.553 4.898 4.340 0.010 0.000 0.269 98 R C -3.458 172.887 176.300 0.075 0.000 1.030 98 R CA -2.107 54.053 56.100 0.099 0.000 0.882 98 R CB 1.572 31.907 30.300 0.058 0.000 1.250 98 R HN 0.191 nan 8.270 nan 0.000 0.465 99 P HA 0.009 nan 4.420 nan 0.000 0.272 99 P C -0.982 176.329 177.300 0.020 0.000 1.230 99 P CA -0.040 63.083 63.100 0.039 0.000 0.788 99 P CB 0.606 32.328 31.700 0.037 0.000 0.949 100 D N 1.661 122.059 120.400 -0.003 0.000 2.365 100 D HA 0.058 4.703 4.640 0.010 0.000 0.237 100 D C 0.959 177.236 176.300 -0.038 0.000 1.190 100 D CA -0.197 53.788 54.000 -0.025 0.000 0.867 100 D CB 0.435 41.199 40.800 -0.060 0.000 1.050 100 D HN 0.170 nan 8.370 nan 0.000 0.491 101 K N 1.076 121.459 120.400 -0.028 0.000 2.442 101 K HA -0.091 4.235 4.320 0.010 0.000 0.198 101 K C 1.627 178.195 176.600 -0.053 0.000 1.044 101 K CA 1.053 57.319 56.287 -0.035 0.000 0.948 101 K CB 0.101 32.586 32.500 -0.025 0.000 0.762 101 K HN 0.449 nan 8.250 nan 0.000 0.472 102 T N -1.298 113.221 114.554 -0.059 0.000 3.129 102 T HA 0.127 4.483 4.350 0.010 0.000 0.251 102 T C 0.686 175.328 174.700 -0.095 0.000 1.117 102 T CA -0.178 61.883 62.100 -0.064 0.000 1.034 102 T CB -0.152 68.688 68.868 -0.047 0.000 0.968 102 T HN -0.030 nan 8.240 nan 0.000 0.526 103 L N 2.299 123.446 121.223 -0.128 0.000 2.453 103 L HA 0.294 4.640 4.340 0.010 0.000 0.272 103 L C -2.059 174.595 176.870 -0.359 0.000 1.182 103 L CA -2.120 52.590 54.840 -0.217 0.000 0.858 103 L CB 0.070 42.046 42.059 -0.139 0.000 1.120 103 L HN 0.008 nan 8.230 nan 0.000 0.474 104 P HA -0.048 nan 4.420 nan 0.000 0.263 104 P C -0.575 176.384 177.300 -0.568 0.000 1.175 104 P CA -0.065 62.532 63.100 -0.838 0.000 0.761 104 P CB 0.500 31.216 31.700 -1.640 0.000 0.794 105 A N 3.226 125.854 122.820 -0.321 0.000 2.540 105 A HA 0.414 4.740 4.320 0.010 0.000 0.239 105 A C 1.591 179.118 177.584 -0.094 0.000 1.061 105 A CA 0.961 52.904 52.037 -0.156 0.000 0.758 105 A CB -1.106 17.834 19.000 -0.101 0.000 0.991 105 A HN 0.855 nan 8.150 nan 0.000 0.502 106 G N 1.045 109.858 108.800 0.022 0.000 2.349 106 G HA2 -0.203 3.763 3.960 0.010 0.000 0.213 106 G HA3 -0.203 3.763 3.960 0.010 0.000 0.213 106 G C -0.001 175.067 174.900 0.279 0.000 1.044 106 G CA 0.020 45.199 45.100 0.131 0.000 0.633 106 G HN 0.796 nan 8.290 nan 0.000 0.506 107 W N 1.931 123.217 121.300 -0.023 0.000 2.210 107 W HA 0.577 5.238 4.660 0.003 0.000 0.330 107 W C 0.751 177.279 176.519 0.014 0.000 1.334 107 W CA -1.006 56.339 57.345 0.000 0.000 1.227 107 W CB 0.278 29.739 29.460 0.002 0.000 1.178 107 W HN 0.171 nan 8.180 nan 0.000 0.560 108 V N 5.543 125.593 119.914 0.227 0.000 2.572 108 V HA 0.113 4.239 4.120 0.010 0.000 0.291 108 V C 0.715 176.913 176.094 0.172 0.000 1.039 108 V CA -0.528 61.860 62.300 0.148 0.000 1.055 108 V CB -0.040 31.837 31.823 0.090 0.000 0.969 108 V HN 0.320 nan 8.190 nan 0.000 0.482 109 R N 3.616 124.190 120.500 0.124 0.000 2.221 109 R HA 0.438 4.784 4.340 0.010 0.000 0.327 109 R C -0.683 175.679 176.300 0.103 0.000 1.033 109 R CA -0.600 55.562 56.100 0.104 0.000 0.887 109 R CB 1.277 31.612 30.300 0.059 0.000 1.057 109 R HN 0.553 nan 8.270 nan 0.000 0.455 110 V N 3.236 123.228 119.914 0.130 0.000 2.655 110 V HA 0.045 4.171 4.120 0.010 0.000 0.300 110 V C 0.929 177.087 176.094 0.107 0.000 1.044 110 V CA 0.219 62.601 62.300 0.136 0.000 1.095 110 V CB 1.047 32.984 31.823 0.191 0.000 0.952 110 V HN 0.919 nan 8.190 nan 0.000 0.485 111 T N 2.824 117.440 114.554 0.105 0.000 2.942 111 T HA 0.499 4.855 4.350 0.010 0.000 0.289 111 T C -1.759 172.981 174.700 0.067 0.000 1.044 111 T CA -1.966 60.180 62.100 0.077 0.000 1.023 111 T CB 2.196 71.102 68.868 0.063 0.000 1.123 111 T HN 0.425 nan 8.240 nan 0.000 0.512 112 P HA -0.087 nan 4.420 nan 0.000 0.221 112 P C 1.637 178.926 177.300 -0.018 0.000 1.150 112 P CA 1.109 64.155 63.100 -0.091 0.000 0.800 112 P CB -0.147 31.503 31.700 -0.084 0.000 0.787 113 S N -0.907 114.813 115.700 0.033 0.000 2.474 113 S HA -0.047 4.429 4.470 0.010 0.000 0.235 113 S C 1.963 176.614 174.600 0.084 0.000 0.997 113 S CA 0.619 58.846 58.200 0.046 0.000 0.949 113 S CB -1.256 61.965 63.200 0.035 0.000 0.766 113 S HN 0.062 nan 8.310 nan 0.000 0.517 114 M N -0.259 119.421 119.600 0.132 0.000 2.549 114 M HA 0.057 4.543 4.480 0.010 0.000 0.260 114 M C 0.908 177.280 176.300 0.121 0.000 1.076 114 M CA 1.074 56.446 55.300 0.120 0.000 1.090 114 M CB -0.326 32.348 32.600 0.123 0.000 1.418 114 M HN 0.330 nan 8.290 nan 0.000 0.486 115 Y N -0.528 119.745 120.300 -0.046 0.000 2.478 115 Y HA 0.193 4.748 4.550 0.009 0.000 0.261 115 Y C 1.149 177.033 175.900 -0.026 0.000 1.127 115 Y CA -0.424 57.650 58.100 -0.042 0.000 1.288 115 Y CB -0.053 38.355 38.460 -0.086 0.000 1.084 115 Y HN -0.051 nan 8.280 nan 0.000 0.530 116 S N 0.143 115.912 115.700 0.114 0.000 2.537 116 S HA 0.317 4.793 4.470 0.010 0.000 0.286 116 S C 1.356 175.978 174.600 0.038 0.000 1.299 116 S CA 0.663 58.896 58.200 0.056 0.000 1.067 116 S CB 0.216 63.437 63.200 0.035 0.000 0.864 116 S HN 0.727 nan 8.310 nan 0.000 0.494 117 G N 2.072 110.888 108.800 0.028 0.000 2.168 117 G HA2 -0.337 3.629 3.960 0.010 0.000 0.263 117 G HA3 -0.337 3.629 3.960 0.010 0.000 0.263 117 G C 0.887 175.798 174.900 0.018 0.000 0.977 117 G CA 0.671 45.780 45.100 0.015 0.000 0.659 117 G HN 1.023 nan 8.290 nan 0.000 0.533 118 S N -1.073 114.651 115.700 0.040 0.000 2.503 118 S HA 0.418 4.894 4.470 0.010 0.000 0.217 118 S C 2.310 176.930 174.600 0.033 0.000 0.999 118 S CA 1.412 59.656 58.200 0.075 0.000 0.914 118 S CB 0.336 63.610 63.200 0.123 0.000 0.782 118 S HN 2.323 nan 8.310 nan 0.000 0.520 119 G N -0.124 108.660 108.800 -0.026 0.000 2.176 119 G HA2 -0.265 3.700 3.960 0.010 0.000 0.253 119 G HA3 -0.265 3.700 3.960 0.010 0.000 0.253 119 G C -0.174 174.570 174.900 -0.261 0.000 0.979 119 G CA 0.340 45.349 45.100 -0.151 0.000 0.641 119 G HN 0.561 nan 8.290 nan 0.000 0.530 120 Y N 1.296 121.587 120.300 -0.016 0.000 2.323 120 Y HA 0.663 5.219 4.550 0.010 0.000 0.331 120 Y C 0.827 176.763 175.900 0.060 0.000 1.092 120 Y CA -0.075 58.023 58.100 -0.004 0.000 1.150 120 Y CB 1.609 40.034 38.460 -0.058 0.000 1.200 120 Y HN 0.430 nan 8.280 nan 0.000 0.472 121 A N 3.652 126.587 122.820 0.191 0.000 2.304 121 A HA 0.525 4.851 4.320 0.010 0.000 0.271 121 A C -0.130 177.533 177.584 0.132 0.000 1.091 121 A CA -0.870 51.236 52.037 0.115 0.000 0.812 121 A CB 0.357 19.395 19.000 0.064 0.000 1.056 121 A HN 0.859 nan 8.150 nan 0.000 0.489 122 R N 0.976 121.421 120.500 -0.092 0.000 2.272 122 R HA 0.313 4.659 4.340 0.010 0.000 0.334 122 R C 0.361 176.569 176.300 -0.155 0.000 1.117 122 R CA 0.272 56.149 56.100 -0.371 0.000 0.966 122 R CB 0.493 30.295 30.300 -0.830 0.000 1.049 122 R HN 0.713 nan 8.270 nan 0.000 0.477 123 G N 2.802 111.552 108.800 -0.083 0.000 2.350 123 G HA2 0.136 4.101 3.960 0.010 0.000 0.306 123 G HA3 0.136 4.101 3.960 0.010 0.000 0.306 123 G C -0.544 174.296 174.900 -0.099 0.000 1.094 123 G CA -0.508 44.554 45.100 -0.063 0.000 0.953 123 G HN 0.587 nan 8.290 nan 0.000 0.420 124 H N 1.581 120.596 119.070 -0.092 0.000 2.790 124 H HA 0.147 4.709 4.556 0.010 0.000 0.358 124 H C 1.209 176.468 175.328 -0.114 0.000 1.103 124 H CA 0.096 56.044 56.048 -0.166 0.000 1.426 124 H CB 1.567 31.184 29.762 -0.242 0.000 1.424 124 H HN 0.391 nan 8.280 nan 0.000 0.599 125 I N 0.734 121.239 120.570 -0.107 0.000 2.726 125 I HA 0.115 4.290 4.170 0.010 0.000 0.243 125 I C 0.944 176.825 176.117 -0.394 0.000 1.082 125 I CA 0.250 61.514 61.300 -0.060 0.000 1.447 125 I CB -0.017 37.915 38.000 -0.113 0.000 1.250 125 I HN 0.541 nan 8.210 nan 0.000 0.453 126 A N 4.027 126.319 122.820 -0.879 0.000 2.350 126 A HA 0.342 4.668 4.320 0.010 0.000 0.293 126 A C -2.300 174.789 177.584 -0.825 0.000 1.231 126 A CA -1.314 49.782 52.037 -1.568 0.000 0.883 126 A CB -0.747 17.282 19.000 -1.619 0.000 1.133 126 A HN 0.045 nan 8.150 nan 0.000 0.533 127 P HA 0.031 nan 4.420 nan 0.000 0.272 127 P C 0.974 178.013 177.300 -0.434 0.000 1.223 127 P CA 0.008 62.859 63.100 -0.415 0.000 0.784 127 P CB 1.382 32.945 31.700 -0.227 0.000 0.923 128 S N 2.625 117.993 115.700 -0.554 0.000 2.359 128 S HA -0.183 4.292 4.470 0.010 0.000 0.224 128 S C 1.925 176.427 174.600 -0.162 0.000 1.035 128 S CA 1.513 59.484 58.200 -0.383 0.000 1.018 128 S CB -1.095 61.847 63.200 -0.430 0.000 0.876 128 S HN 0.549 nan 8.310 nan 0.000 0.448 129 A N 0.238 122.971 122.820 -0.146 0.000 2.216 129 A HA 0.023 4.349 4.320 0.010 0.000 0.214 129 A C 1.457 179.025 177.584 -0.028 0.000 1.160 129 A CA 1.392 53.394 52.037 -0.058 0.000 0.725 129 A CB -0.476 18.496 19.000 -0.047 0.000 0.784 129 A HN 0.536 nan 8.150 nan 0.000 0.472 130 D N -0.727 119.635 120.400 -0.062 0.000 2.339 130 D HA 0.079 4.725 4.640 0.010 0.000 0.217 130 D C 0.286 176.606 176.300 0.034 0.000 1.050 130 D CA 0.418 54.413 54.000 -0.007 0.000 0.856 130 D CB 0.282 41.060 40.800 -0.036 0.000 0.922 130 D HN 0.058 nan 8.370 nan 0.000 0.518 131 R N 0.222 120.737 120.500 0.025 0.000 2.639 131 R HA 0.223 4.569 4.340 0.010 0.000 0.273 131 R C 0.074 176.443 176.300 0.117 0.000 1.732 131 R CA 0.006 56.176 56.100 0.117 0.000 1.586 131 R CB 0.176 30.514 30.300 0.063 0.000 1.263 131 R HN -0.026 nan 8.270 nan 0.000 0.615 132 T N -3.413 111.217 114.554 0.127 0.000 3.200 132 T HA 0.140 4.495 4.350 0.010 0.000 0.284 132 T C 1.260 176.008 174.700 0.081 0.000 1.009 132 T CA -0.424 61.728 62.100 0.088 0.000 0.907 132 T CB 0.534 69.439 68.868 0.061 0.000 1.120 132 T HN -0.029 nan 8.240 nan 0.000 0.534 133 K N 2.832 123.295 120.400 0.105 0.000 2.062 133 K HA 0.070 4.396 4.320 0.010 0.000 0.205 133 K C 0.986 177.607 176.600 0.036 0.000 1.051 133 K CA 1.349 57.669 56.287 0.055 0.000 0.941 133 K CB -0.223 32.293 32.500 0.026 0.000 0.719 133 K HN 0.656 nan 8.250 nan 0.000 0.440 134 T N -5.407 109.181 114.554 0.056 0.000 2.864 134 T HA 0.250 4.606 4.350 0.010 0.000 0.299 134 T C 0.801 175.528 174.700 0.046 0.000 1.166 134 T CA -0.594 61.529 62.100 0.038 0.000 1.007 134 T CB 1.293 70.179 68.868 0.030 0.000 1.219 134 T HN -0.101 nan 8.240 nan 0.000 0.506 135 T N 0.346 114.917 114.554 0.028 0.000 2.746 135 T HA -0.084 4.272 4.350 0.010 0.000 0.267 135 T C 1.616 176.336 174.700 0.033 0.000 1.039 135 T CA 1.918 64.031 62.100 0.022 0.000 1.142 135 T CB -0.391 68.479 68.868 0.003 0.000 0.866 135 T HN 0.806 nan 8.240 nan 0.000 0.444 136 E N 0.533 120.754 120.200 0.035 0.000 2.072 136 E HA -0.180 4.176 4.350 0.010 0.000 0.191 136 E C 1.722 178.362 176.600 0.068 0.000 0.985 136 E CA 1.280 57.704 56.400 0.040 0.000 0.801 136 E CB -0.037 29.681 29.700 0.031 0.000 0.750 136 E HN 0.308 nan 8.360 nan 0.000 0.452 137 D N 0.503 120.958 120.400 0.092 0.000 2.104 137 D HA -0.203 4.443 4.640 0.010 0.000 0.194 137 D C 1.728 178.107 176.300 0.132 0.000 0.994 137 D CA 0.955 55.039 54.000 0.139 0.000 0.830 137 D CB -0.507 40.412 40.800 0.198 0.000 0.959 137 D HN 0.223 nan 8.370 nan 0.000 0.452 138 N N 0.369 119.143 118.700 0.122 0.000 2.120 138 N HA -0.141 4.605 4.740 0.010 0.000 0.188 138 N C 1.683 177.329 175.510 0.227 0.000 1.024 138 N CA 1.331 54.468 53.050 0.146 0.000 0.852 138 N CB -0.000 38.565 38.487 0.131 0.000 1.003 138 N HN 0.086 nan 8.380 nan 0.000 0.424 139 A N 0.859 123.777 122.820 0.163 0.000 2.024 139 A HA 0.007 4.333 4.320 0.010 0.000 0.220 139 A C 2.357 180.056 177.584 0.190 0.000 1.164 139 A CA 1.681 53.817 52.037 0.165 0.000 0.643 139 A CB -0.734 18.297 19.000 0.050 0.000 0.806 139 A HN 0.470 nan 8.150 nan 0.000 0.451 140 A N -0.186 122.719 122.820 0.142 0.000 1.972 140 A HA -0.096 4.230 4.320 0.010 0.000 0.219 140 A C 2.347 180.061 177.584 0.216 0.000 1.169 140 A CA 2.278 54.393 52.037 0.130 0.000 0.635 140 A CB -1.268 17.766 19.000 0.057 0.000 0.810 140 A HN 0.821 nan 8.150 nan 0.000 0.446 141 T N -4.149 110.495 114.554 0.150 0.000 3.072 141 T HA 0.035 4.391 4.350 0.010 0.000 0.266 141 T C 1.022 175.594 174.700 -0.213 0.000 1.127 141 T CA 0.779 62.850 62.100 -0.048 0.000 1.107 141 T CB -0.537 68.201 68.868 -0.217 0.000 0.910 141 T HN 0.259 nan 8.240 nan 0.000 0.513 142 F N 1.102 121.031 119.950 -0.036 0.000 2.732 142 F HA 0.478 5.010 4.527 0.009 0.000 0.303 142 F C 0.719 176.462 175.800 -0.095 0.000 1.110 142 F CA -0.757 57.130 58.000 -0.188 0.000 1.355 142 F CB -0.158 38.631 39.000 -0.350 0.000 1.081 142 F HN 0.086 nan 8.300 nan 0.000 0.565 143 L N 0.876 122.147 121.223 0.080 0.000 2.380 143 L HA 0.038 4.384 4.340 0.010 0.000 0.273 143 L C 1.559 178.451 176.870 0.038 0.000 1.138 143 L CA -0.531 54.355 54.840 0.077 0.000 0.832 143 L CB 0.651 42.765 42.059 0.091 0.000 1.124 143 L HN 0.104 nan 8.230 nan 0.000 0.454 144 M N 0.719 120.349 119.600 0.050 0.000 2.446 144 M HA -0.105 4.381 4.480 0.010 0.000 0.263 144 M C 2.075 178.404 176.300 0.047 0.000 1.066 144 M CA 1.327 56.645 55.300 0.030 0.000 1.087 144 M CB -1.436 31.196 32.600 0.054 0.000 1.406 144 M HN 0.794 nan 8.290 nan 0.000 0.459 145 T N -2.585 111.995 114.554 0.043 0.000 3.113 145 T HA -0.062 4.294 4.350 0.010 0.000 0.263 145 T C 1.290 176.029 174.700 0.065 0.000 1.143 145 T CA 1.160 63.305 62.100 0.075 0.000 1.090 145 T CB -0.467 68.390 68.868 -0.018 0.000 0.922 145 T HN 0.299 nan 8.240 nan 0.000 0.521 146 N N -0.054 118.629 118.700 -0.028 0.000 2.238 146 N HA 0.190 4.936 4.740 0.010 0.000 0.222 146 N C -0.427 174.969 175.510 -0.190 0.000 1.133 146 N CA -0.288 52.655 53.050 -0.179 0.000 0.854 146 N CB 0.033 38.312 38.487 -0.346 0.000 1.041 146 N HN 0.196 nan 8.380 nan 0.000 0.510 147 M N 1.087 120.622 119.600 -0.109 0.000 2.578 147 M HA 0.474 4.960 4.480 0.010 0.000 0.321 147 M C -0.486 175.815 176.300 0.002 0.000 1.182 147 M CA -0.554 54.670 55.300 -0.127 0.000 0.965 147 M CB 1.576 34.050 32.600 -0.210 0.000 1.694 147 M HN 0.168 nan 8.290 nan 0.000 0.461 148 M N 1.064 120.669 119.600 0.008 0.000 2.413 148 M HA 0.618 5.104 4.480 0.010 0.000 0.287 148 M C -2.963 173.391 176.300 0.091 0.000 1.186 148 M CA -1.783 53.536 55.300 0.033 0.000 0.927 148 M CB 2.337 34.869 32.600 -0.113 0.000 1.715 148 M HN 0.135 nan 8.290 nan 0.000 0.478 149 P HA 0.177 nan 4.420 nan 0.000 0.265 149 P C -1.427 175.850 177.300 -0.038 0.000 1.222 149 P CA 0.419 63.491 63.100 -0.046 0.000 0.767 149 P CB 0.470 31.848 31.700 -0.538 0.000 0.801 150 Q N 1.291 121.171 119.800 0.134 0.000 2.356 150 Q HA 0.350 4.696 4.340 0.010 0.000 0.270 150 Q C 0.009 176.141 176.000 0.219 0.000 1.058 150 Q CA -0.799 55.057 55.803 0.088 0.000 0.802 150 Q CB 1.867 30.551 28.738 -0.090 0.000 1.303 150 Q HN 0.425 nan 8.270 nan 0.000 0.444 151 T N -0.743 113.912 114.554 0.167 0.000 2.932 151 T HA 0.086 4.442 4.350 0.010 0.000 0.312 151 T C -1.979 172.718 174.700 -0.005 0.000 1.071 151 T CA -1.154 60.941 62.100 -0.008 0.000 1.128 151 T CB 0.530 69.381 68.868 -0.029 0.000 0.984 151 T HN 0.309 nan 8.240 nan 0.000 0.549 152 P HA -0.082 nan 4.420 nan 0.000 0.216 152 P C 1.131 178.446 177.300 0.026 0.000 1.150 152 P CA 0.997 64.096 63.100 -0.001 0.000 0.837 152 P CB 0.032 31.718 31.700 -0.023 0.000 0.786 153 D N -1.345 119.066 120.400 0.017 0.000 2.117 153 D HA -0.165 4.481 4.640 0.010 0.000 0.198 153 D C 1.851 178.196 176.300 0.075 0.000 0.982 153 D CA 1.063 55.090 54.000 0.044 0.000 0.828 153 D CB -0.732 40.089 40.800 0.035 0.000 0.967 153 D HN -0.102 nan 8.370 nan 0.000 0.464 154 N N 0.346 119.083 118.700 0.061 0.000 2.058 154 N HA -0.189 4.557 4.740 0.010 0.000 0.191 154 N C 1.549 177.149 175.510 0.151 0.000 1.037 154 N CA 1.464 54.567 53.050 0.089 0.000 0.848 154 N CB -0.606 37.891 38.487 0.016 0.000 1.021 154 N HN 0.109 nan 8.380 nan 0.000 0.422 155 N N 0.491 119.250 118.700 0.099 0.000 2.043 155 N HA -0.196 4.550 4.740 0.010 0.000 0.193 155 N C 1.784 177.399 175.510 0.175 0.000 1.037 155 N CA 1.842 54.975 53.050 0.138 0.000 0.851 155 N CB -0.257 38.282 38.487 0.086 0.000 1.027 155 N HN 0.423 nan 8.380 nan 0.000 0.422 156 R N -0.317 120.259 120.500 0.127 0.000 2.119 156 R HA 0.129 4.475 4.340 0.010 0.000 0.222 156 R C 1.178 177.554 176.300 0.127 0.000 1.088 156 R CA 1.194 57.364 56.100 0.116 0.000 0.984 156 R CB -0.157 30.195 30.300 0.086 0.000 0.884 156 R HN 0.237 nan 8.270 nan 0.000 0.447 157 N N -0.331 118.453 118.700 0.141 0.000 2.514 157 N HA 0.051 4.797 4.740 0.010 0.000 0.232 157 N C 1.372 177.004 175.510 0.203 0.000 1.107 157 N CA 1.192 54.334 53.050 0.153 0.000 1.174 157 N CB -0.816 37.752 38.487 0.134 0.000 1.545 157 N HN 0.048 nan 8.380 nan 0.000 0.591 158 T N 1.783 116.476 114.554 0.231 0.000 2.536 158 T HA -0.235 4.120 4.350 0.010 0.000 0.263 158 T C 1.518 176.404 174.700 0.309 0.000 1.115 158 T CA 1.546 63.828 62.100 0.303 0.000 1.180 158 T CB -0.661 68.383 68.868 0.292 0.000 0.864 158 T HN 0.430 nan 8.240 nan 0.000 0.419 159 W N 1.822 123.172 121.300 0.083 0.000 2.335 159 W HA -0.136 4.530 4.660 0.010 0.000 0.311 159 W C 2.547 179.079 176.519 0.022 0.000 1.213 159 W CA 1.360 58.726 57.345 0.035 0.000 1.274 159 W CB -0.810 28.659 29.460 0.015 0.000 1.148 159 W HN 0.426 nan 8.180 nan 0.000 0.498 160 G N 0.402 109.335 108.800 0.222 0.000 2.448 160 G HA2 -0.299 3.667 3.960 0.010 0.000 0.219 160 G HA3 -0.299 3.667 3.960 0.010 0.000 0.219 160 G C 1.300 176.219 174.900 0.032 0.000 1.127 160 G CA 0.939 46.097 45.100 0.098 0.000 0.766 160 G HN 0.212 nan 8.290 nan 0.000 0.552 161 N N 0.101 118.855 118.700 0.090 0.000 2.270 161 N HA -0.038 4.708 4.740 0.010 0.000 0.181 161 N C 1.964 177.463 175.510 -0.018 0.000 1.016 161 N CA 0.524 53.661 53.050 0.144 0.000 0.870 161 N CB -0.238 38.445 38.487 0.327 0.000 0.979 161 N HN 0.296 nan 8.380 nan 0.000 0.431 162 L N 1.869 122.890 121.223 -0.336 0.000 2.156 162 L HA -0.001 4.345 4.340 0.010 0.000 0.208 162 L C 1.741 178.329 176.870 -0.471 0.000 1.095 162 L CA 1.540 55.876 54.840 -0.841 0.000 0.770 162 L CB -0.486 40.967 42.059 -1.009 0.000 0.914 162 L HN 0.080 nan 8.230 nan 0.000 0.439 163 E N -0.478 119.504 120.200 -0.364 0.000 2.077 163 E HA -0.212 4.143 4.350 0.010 0.000 0.193 163 E C 1.686 178.217 176.600 -0.116 0.000 0.989 163 E CA 1.343 57.599 56.400 -0.239 0.000 0.800 163 E CB -0.107 29.480 29.700 -0.188 0.000 0.746 163 E HN 0.554 nan 8.360 nan 0.000 0.452 164 D N 0.056 120.423 120.400 -0.055 0.000 2.117 164 D HA -0.163 4.483 4.640 0.010 0.000 0.198 164 D C 1.756 178.071 176.300 0.025 0.000 0.982 164 D CA 0.856 54.860 54.000 0.006 0.000 0.828 164 D CB -0.371 40.464 40.800 0.058 0.000 0.967 164 D HN 0.169 nan 8.370 nan 0.000 0.464 165 Y N 1.384 121.633 120.300 -0.085 0.000 2.165 165 Y HA -0.294 4.262 4.550 0.009 0.000 0.286 165 Y C 2.443 178.282 175.900 -0.101 0.000 1.155 165 Y CA 1.100 59.168 58.100 -0.053 0.000 1.164 165 Y CB -0.451 37.967 38.460 -0.070 0.000 0.978 165 Y HN 0.007 nan 8.280 nan 0.000 0.513 166 C N 0.200 119.430 119.300 -0.118 0.000 2.429 166 C HA -0.166 4.300 4.460 0.010 0.000 0.277 166 C C 2.718 177.613 174.990 -0.159 0.000 1.262 166 C CA 1.372 60.285 59.018 -0.174 0.000 1.733 166 C CB -1.155 26.488 27.740 -0.162 0.000 2.010 166 C HN 0.515 nan 8.230 nan 0.000 0.483 167 R N 0.412 120.848 120.500 -0.106 0.000 2.148 167 R HA -0.115 4.231 4.340 0.010 0.000 0.227 167 R C 2.234 178.476 176.300 -0.096 0.000 1.103 167 R CA 0.940 56.997 56.100 -0.072 0.000 0.983 167 R CB -0.344 29.935 30.300 -0.034 0.000 0.874 167 R HN 0.662 nan 8.270 nan 0.000 0.451 168 E N 1.178 121.293 120.200 -0.141 0.000 2.077 168 E HA -0.179 4.177 4.350 0.010 0.000 0.193 168 E C 1.911 178.395 176.600 -0.194 0.000 0.989 168 E CA 0.946 57.254 56.400 -0.153 0.000 0.800 168 E CB 0.041 29.632 29.700 -0.181 0.000 0.746 168 E HN 0.286 nan 8.360 nan 0.000 0.452 169 L N 0.411 121.459 121.223 -0.292 0.000 2.131 169 L HA -0.168 4.178 4.340 0.010 0.000 0.210 169 L C 2.510 179.300 176.870 -0.132 0.000 1.092 169 L CA 0.628 55.325 54.840 -0.238 0.000 0.759 169 L CB -0.283 41.611 42.059 -0.275 0.000 0.903 169 L HN 0.092 nan 8.230 nan 0.000 0.435 170 V N -0.372 119.476 119.914 -0.110 0.000 2.548 170 V HA -0.199 3.926 4.120 0.010 0.000 0.249 170 V C 2.612 178.681 176.094 -0.041 0.000 1.055 170 V CA 1.782 64.046 62.300 -0.060 0.000 1.065 170 V CB -0.253 31.548 31.823 -0.036 0.000 0.681 170 V HN 0.615 nan 8.190 nan 0.000 0.462 171 S N -0.374 115.297 115.700 -0.048 0.000 2.453 171 S HA -0.184 4.292 4.470 0.010 0.000 0.231 171 S C 1.701 176.281 174.600 -0.033 0.000 1.005 171 S CA 0.850 59.031 58.200 -0.031 0.000 0.949 171 S CB -0.364 62.818 63.200 -0.030 0.000 0.774 171 S HN 0.675 nan 8.310 nan 0.000 0.510 172 Q N 0.642 120.413 119.800 -0.049 0.000 2.415 172 Q HA 0.274 4.619 4.340 0.010 0.000 0.206 172 Q C 1.158 177.139 176.000 -0.031 0.000 0.946 172 Q CA 0.291 56.069 55.803 -0.042 0.000 0.951 172 Q CB -0.068 28.634 28.738 -0.059 0.000 1.026 172 Q HN 0.832 nan 8.270 nan 0.000 0.510 173 G N 1.016 109.800 108.800 -0.027 0.000 2.157 173 G HA2 -0.250 3.715 3.960 0.010 0.000 0.239 173 G HA3 -0.250 3.715 3.960 0.010 0.000 0.239 173 G C -0.075 174.814 174.900 -0.018 0.000 0.982 173 G CA -0.150 44.940 45.100 -0.018 0.000 0.650 173 G HN 0.209 nan 8.290 nan 0.000 0.527 174 K N 0.142 120.523 120.400 -0.031 0.000 2.090 174 K HA 0.600 4.925 4.320 0.010 0.000 0.249 174 K C -0.111 176.466 176.600 -0.039 0.000 0.995 174 K CA -0.593 55.675 56.287 -0.032 0.000 0.914 174 K CB 1.561 34.034 32.500 -0.045 0.000 1.057 174 K HN 0.267 nan 8.250 nan 0.000 0.462 175 E N 2.242 122.417 120.200 -0.040 0.000 2.187 175 E HA 0.335 4.690 4.350 0.010 0.000 0.268 175 E C -1.337 175.181 176.600 -0.136 0.000 0.896 175 E CA -0.555 55.798 56.400 -0.079 0.000 0.766 175 E CB 0.940 30.610 29.700 -0.050 0.000 1.142 175 E HN 0.368 nan 8.360 nan 0.000 0.408 176 L N 3.541 124.619 121.223 -0.241 0.000 2.333 176 L HA 0.516 4.861 4.340 0.010 0.000 0.269 176 L C -1.197 175.356 176.870 -0.528 0.000 1.010 176 L CA -1.161 53.514 54.840 -0.276 0.000 0.818 176 L CB 1.443 43.361 42.059 -0.235 0.000 1.306 176 L HN 0.608 nan 8.230 nan 0.000 0.430 177 Y N 2.153 122.352 120.300 -0.167 0.000 2.326 177 Y HA 0.581 5.136 4.550 0.009 0.000 0.329 177 Y C -0.250 175.455 175.900 -0.324 0.000 0.973 177 Y CA -0.398 57.587 58.100 -0.192 0.000 1.162 177 Y CB 1.690 40.093 38.460 -0.095 0.000 1.147 177 Y HN 0.290 nan 8.280 nan 0.000 0.456 178 I N 3.985 124.271 120.570 -0.474 0.000 2.530 178 I HA 0.637 4.813 4.170 0.010 0.000 0.297 178 I C -1.086 174.663 176.117 -0.612 0.000 1.011 178 I CA -1.229 59.622 61.300 -0.750 0.000 1.107 178 I CB 2.154 39.241 38.000 -1.521 0.000 1.285 178 I HN 0.284 nan 8.210 nan 0.000 0.436 179 V N 5.240 124.959 119.914 -0.326 0.000 2.686 179 V HA 0.937 5.063 4.120 0.010 0.000 0.306 179 V C -1.010 175.119 176.094 0.058 0.000 1.065 179 V CA 0.010 62.316 62.300 0.010 0.000 0.894 179 V CB 1.621 33.539 31.823 0.158 0.000 1.004 179 V HN 0.949 nan 8.190 nan 0.000 0.424 180 A N 4.173 127.033 122.820 0.066 0.000 2.594 180 A HA 1.084 5.410 4.320 0.010 0.000 0.291 180 A C -0.164 177.020 177.584 -0.667 0.000 1.105 180 A CA -0.094 51.704 52.037 -0.398 0.000 0.694 180 A CB 1.854 20.916 19.000 0.103 0.000 1.291 180 A HN 2.220 nan 8.150 nan 0.000 0.410 181 G N -0.674 107.315 108.800 -1.351 0.000 2.342 181 G HA2 0.668 4.634 3.960 0.010 0.000 0.297 181 G HA3 0.668 4.634 3.960 0.010 0.000 0.297 181 G C -3.557 170.937 174.900 -0.676 0.000 1.313 181 G CA -0.271 44.410 45.100 -0.698 0.000 0.830 181 G HN 0.700 nan 8.290 nan 0.000 0.506 182 P HA 0.396 nan 4.420 nan 0.000 0.286 182 P C -1.246 176.277 177.300 0.372 0.000 1.292 182 P CA -0.640 62.484 63.100 0.040 0.000 0.842 182 P CB 2.391 34.075 31.700 -0.027 0.000 1.207 183 N N -1.040 117.814 118.700 0.256 0.000 2.446 183 N HA 0.417 5.163 4.740 0.010 0.000 0.272 183 N C -0.401 175.164 175.510 0.092 0.000 1.127 183 N CA 0.413 53.598 53.050 0.226 0.000 0.896 183 N CB 1.906 40.559 38.487 0.276 0.000 1.658 183 N HN 0.804 nan 8.380 nan 0.000 0.483 184 G N 1.226 110.054 108.800 0.047 0.000 2.741 184 G HA2 -0.096 3.869 3.960 0.010 0.000 0.222 184 G HA3 -0.096 3.869 3.960 0.010 0.000 0.222 184 G C -1.133 173.755 174.900 -0.019 0.000 1.364 184 G CA -0.007 45.098 45.100 0.008 0.000 0.866 184 G HN 0.967 nan 8.290 nan 0.000 0.555 185 S N -1.117 114.563 115.700 -0.034 0.000 2.614 185 S HA 0.651 5.127 4.470 0.010 0.000 0.275 185 S C -0.610 173.956 174.600 -0.057 0.000 1.161 185 S CA -0.641 57.522 58.200 -0.061 0.000 0.969 185 S CB 0.841 64.004 63.200 -0.062 0.000 1.059 185 S HN 0.947 nan 8.310 nan 0.000 0.482 186 L N 4.600 125.774 121.223 -0.081 0.000 2.296 186 L HA 0.666 5.012 4.340 0.010 0.000 0.286 186 L C 1.296 178.130 176.870 -0.059 0.000 1.023 186 L CA -0.113 54.695 54.840 -0.053 0.000 0.812 186 L CB 0.999 43.037 42.059 -0.034 0.000 1.223 186 L HN 1.090 nan 8.230 nan 0.000 0.421 187 G N 3.916 112.697 108.800 -0.031 0.000 2.581 187 G HA2 -0.282 3.684 3.960 0.010 0.000 0.291 187 G HA3 -0.282 3.684 3.960 0.010 0.000 0.291 187 G C -0.203 174.668 174.900 -0.049 0.000 1.277 187 G CA -0.174 44.909 45.100 -0.028 0.000 0.959 187 G HN 0.600 nan 8.290 nan 0.000 0.554 188 K N 1.504 121.875 120.400 -0.049 0.000 2.159 188 K HA 0.487 4.813 4.320 0.010 0.000 0.266 188 K C -2.340 174.206 176.600 -0.091 0.000 0.975 188 K CA -1.497 54.754 56.287 -0.061 0.000 0.865 188 K CB 1.428 33.901 32.500 -0.044 0.000 1.087 188 K HN 0.238 nan 8.250 nan 0.000 0.446 189 P HA -0.080 nan 4.420 nan 0.000 0.264 189 P C -0.583 176.636 177.300 -0.135 0.000 1.179 189 P CA 0.116 63.133 63.100 -0.137 0.000 0.763 189 P CB 0.387 32.018 31.700 -0.115 0.000 0.806 190 L N 3.488 124.597 121.223 -0.190 0.000 2.513 190 L HA -0.004 4.341 4.340 0.010 0.000 0.272 190 L C 1.051 177.853 176.870 -0.113 0.000 1.187 190 L CA -0.085 54.652 54.840 -0.173 0.000 0.895 190 L CB -0.350 41.533 42.059 -0.295 0.000 1.147 190 L HN 0.473 nan 8.230 nan 0.000 0.483 191 K N 2.593 122.951 120.400 -0.071 0.000 3.020 191 K HA -0.220 4.106 4.320 0.010 0.000 0.266 191 K C 0.926 177.500 176.600 -0.043 0.000 1.067 191 K CA 0.953 57.215 56.287 -0.043 0.000 0.780 191 K CB -1.744 30.740 32.500 -0.027 0.000 1.220 191 K HN 1.106 nan 8.250 nan 0.000 0.483 192 G N -0.873 107.893 108.800 -0.056 0.000 2.233 192 G HA2 -0.421 3.545 3.960 0.010 0.000 0.270 192 G HA3 -0.421 3.545 3.960 0.010 0.000 0.270 192 G C 0.772 175.637 174.900 -0.057 0.000 1.011 192 G CA 1.247 46.315 45.100 -0.054 0.000 0.762 192 G HN 0.509 nan 8.290 nan 0.000 0.511 193 K N -1.756 118.604 120.400 -0.066 0.000 2.493 193 K HA 0.285 4.610 4.320 0.010 0.000 0.201 193 K C 0.444 176.996 176.600 -0.080 0.000 1.355 193 K CA 0.395 56.647 56.287 -0.057 0.000 0.953 193 K CB 1.195 33.682 32.500 -0.021 0.000 1.316 193 K HN 0.190 nan 8.250 nan 0.000 0.522 194 V N 3.180 123.021 119.914 -0.122 0.000 2.318 194 V HA 0.177 4.303 4.120 0.010 0.000 0.271 194 V C -0.171 175.791 176.094 -0.220 0.000 1.030 194 V CA -0.581 61.617 62.300 -0.170 0.000 0.844 194 V CB 1.008 32.672 31.823 -0.266 0.000 1.015 194 V HN 0.144 nan 8.190 nan 0.000 0.460 195 T N 4.861 119.308 114.554 -0.179 0.000 2.867 195 T HA 0.177 4.533 4.350 0.010 0.000 0.297 195 T C 0.237 174.792 174.700 -0.242 0.000 0.989 195 T CA 0.101 62.092 62.100 -0.182 0.000 1.159 195 T CB 0.782 69.569 68.868 -0.135 0.000 0.928 195 T HN 0.386 nan 8.240 nan 0.000 0.538 196 V N 8.718 128.455 119.914 -0.296 0.000 2.408 196 V HA 0.234 4.360 4.120 0.010 0.000 0.267 196 V C -1.600 174.334 176.094 -0.266 0.000 1.047 196 V CA -1.800 60.250 62.300 -0.418 0.000 0.937 196 V CB 0.704 32.167 31.823 -0.600 0.000 0.999 196 V HN 0.737 nan 8.190 nan 0.000 0.472 197 P HA 0.115 nan 4.420 nan 0.000 0.271 197 P C 0.222 177.469 177.300 -0.088 0.000 1.216 197 P CA -0.326 62.700 63.100 -0.123 0.000 0.776 197 P CB 1.355 32.986 31.700 -0.114 0.000 0.881 198 K N 1.945 122.324 120.400 -0.035 0.000 2.167 198 K HA 0.004 4.330 4.320 0.010 0.000 0.203 198 K C 0.606 177.209 176.600 0.005 0.000 1.052 198 K CA 0.826 57.108 56.287 -0.009 0.000 0.956 198 K CB 0.161 32.665 32.500 0.006 0.000 0.735 198 K HN 0.646 nan 8.250 nan 0.000 0.451 199 S N -0.664 115.051 115.700 0.024 0.000 2.579 199 S HA 0.320 4.796 4.470 0.010 0.000 0.272 199 S C -0.871 173.754 174.600 0.041 0.000 1.141 199 S CA -0.797 57.427 58.200 0.041 0.000 0.843 199 S CB 1.798 65.059 63.200 0.101 0.000 1.122 199 S HN 0.166 nan 8.310 nan 0.000 0.468 200 T N 0.456 115.010 114.554 0.000 0.000 2.847 200 T HA 0.626 4.982 4.350 0.010 0.000 0.291 200 T C -0.275 174.537 174.700 0.186 0.000 0.998 200 T CA -0.728 61.293 62.100 -0.131 0.000 0.967 200 T CB 0.365 68.881 68.868 -0.587 0.000 0.954 200 T HN 0.896 nan 8.240 nan 0.000 0.441 201 W N 2.300 123.745 121.300 0.241 0.000 2.576 201 W HA 0.829 5.495 4.660 0.009 0.000 0.360 201 W C -0.855 175.858 176.519 0.324 0.000 1.109 201 W CA -1.325 56.175 57.345 0.258 0.000 1.237 201 W CB 1.207 30.756 29.460 0.148 0.000 1.369 201 W HN 0.880 nan 8.180 nan 0.000 0.609 202 K N 1.388 122.034 120.400 0.409 0.000 2.557 202 K HA 0.570 4.896 4.320 0.010 0.000 0.261 202 K C -2.170 174.472 176.600 0.069 0.000 0.932 202 K CA -0.635 55.730 56.287 0.131 0.000 0.829 202 K CB 2.262 34.658 32.500 -0.174 0.000 1.358 202 K HN 0.656 nan 8.250 nan 0.000 0.430 203 I N 3.484 124.035 120.570 -0.031 0.000 2.466 203 I HA 0.371 4.547 4.170 0.010 0.000 0.289 203 I C -0.994 175.018 176.117 -0.176 0.000 1.026 203 I CA -1.197 60.031 61.300 -0.121 0.000 1.078 203 I CB 2.184 40.048 38.000 -0.226 0.000 1.249 203 I HN 0.239 nan 8.210 nan 0.000 0.429 204 V N 6.915 126.736 119.914 -0.155 0.000 2.407 204 V HA 0.368 4.494 4.120 0.010 0.000 0.291 204 V C -0.184 175.857 176.094 -0.088 0.000 1.018 204 V CA -0.702 61.496 62.300 -0.170 0.000 0.842 204 V CB 2.035 33.745 31.823 -0.188 0.000 0.996 204 V HN 0.383 nan 8.190 nan 0.000 0.426 205 V N 5.828 125.707 119.914 -0.058 0.000 2.394 205 V HA 0.417 4.543 4.120 0.010 0.000 0.282 205 V C -0.052 176.052 176.094 0.017 0.000 1.031 205 V CA -0.522 61.781 62.300 0.005 0.000 0.881 205 V CB 1.857 33.711 31.823 0.051 0.000 0.982 205 V HN 0.617 nan 8.190 nan 0.000 0.451 206 V N 6.882 126.807 119.914 0.018 0.000 2.347 206 V HA 0.417 4.542 4.120 0.010 0.000 0.280 206 V C -0.053 176.062 176.094 0.034 0.000 1.021 206 V CA -0.447 61.861 62.300 0.012 0.000 0.847 206 V CB 1.312 33.141 31.823 0.009 0.000 0.990 206 V HN 0.610 nan 8.190 nan 0.000 0.444 207 L N 3.957 125.206 121.223 0.044 0.000 2.275 207 L HA 0.454 4.799 4.340 0.010 0.000 0.288 207 L C 0.958 177.845 176.870 0.029 0.000 1.046 207 L CA -0.519 54.354 54.840 0.055 0.000 0.805 207 L CB 1.407 43.526 42.059 0.100 0.000 1.193 207 L HN 0.569 nan 8.230 nan 0.000 0.426 208 D N 0.793 121.209 120.400 0.026 0.000 2.219 208 D HA -0.056 4.590 4.640 0.010 0.000 0.205 208 D C 0.224 176.533 176.300 0.016 0.000 0.970 208 D CA 1.130 55.140 54.000 0.016 0.000 0.851 208 D CB 0.437 41.247 40.800 0.016 0.000 0.943 208 D HN 0.364 nan 8.370 nan 0.000 0.488 209 S N 1.314 117.029 115.700 0.025 0.000 2.640 209 S HA 0.354 4.830 4.470 0.010 0.000 0.320 209 S C -2.554 172.067 174.600 0.035 0.000 1.097 209 S CA -1.204 57.011 58.200 0.024 0.000 1.092 209 S CB 2.360 65.574 63.200 0.023 0.000 0.988 209 S HN -0.103 nan 8.310 nan 0.000 0.470 210 P HA 0.235 nan 4.420 nan 0.000 0.264 210 P C 1.038 178.367 177.300 0.048 0.000 1.193 210 P CA 0.960 64.082 63.100 0.037 0.000 0.763 210 P CB 0.376 32.089 31.700 0.021 0.000 0.810 211 G N 2.508 111.354 108.800 0.076 0.000 2.213 211 G HA2 -0.308 3.657 3.960 0.010 0.000 0.236 211 G HA3 -0.308 3.657 3.960 0.010 0.000 0.236 211 G C 1.321 176.265 174.900 0.074 0.000 0.991 211 G CA 0.455 45.601 45.100 0.075 0.000 0.629 211 G HN 0.563 nan 8.290 nan 0.000 0.517 212 S N 0.700 116.443 115.700 0.072 0.000 2.419 212 S HA 0.340 4.816 4.470 0.010 0.000 0.233 212 S C 2.485 177.117 174.600 0.055 0.000 1.016 212 S CA 1.486 59.719 58.200 0.055 0.000 0.974 212 S CB -0.488 62.740 63.200 0.047 0.000 0.786 212 S HN 2.570 nan 8.310 nan 0.000 0.492 213 G N 1.853 110.707 108.800 0.091 0.000 2.574 213 G HA2 -0.313 3.653 3.960 0.010 0.000 0.282 213 G HA3 -0.313 3.653 3.960 0.010 0.000 0.282 213 G C 0.494 175.382 174.900 -0.020 0.000 1.257 213 G CA 0.205 45.330 45.100 0.042 0.000 0.956 213 G HN 0.503 nan 8.290 nan 0.000 0.560 214 L N 0.327 121.510 121.223 -0.067 0.000 2.081 214 L HA -0.104 4.242 4.340 0.010 0.000 0.212 214 L C 2.838 179.689 176.870 -0.031 0.000 1.080 214 L CA 2.424 57.222 54.840 -0.069 0.000 0.754 214 L CB -0.362 41.656 42.059 -0.068 0.000 0.893 214 L HN 0.834 nan 8.230 nan 0.000 0.433 215 E N -0.256 119.936 120.200 -0.014 0.000 2.204 215 E HA -0.181 4.175 4.350 0.010 0.000 0.195 215 E C 1.871 178.473 176.600 0.004 0.000 0.990 215 E CA 0.945 57.343 56.400 -0.003 0.000 0.821 215 E CB -0.037 29.665 29.700 0.002 0.000 0.750 215 E HN 0.502 nan 8.360 nan 0.000 0.477 216 G N 0.299 109.106 108.800 0.012 0.000 2.985 216 G HA2 0.070 4.035 3.960 0.010 0.000 0.209 216 G HA3 0.070 4.035 3.960 0.010 0.000 0.209 216 G C 0.555 175.466 174.900 0.019 0.000 1.165 216 G CA -0.309 44.804 45.100 0.022 0.000 0.776 216 G HN 0.096 nan 8.290 nan 0.000 0.541 217 I N 2.680 123.254 120.570 0.007 0.000 2.291 217 I HA 0.266 4.442 4.170 0.010 0.000 0.290 217 I C 0.666 176.785 176.117 0.002 0.000 1.050 217 I CA -0.388 60.914 61.300 0.004 0.000 1.245 217 I CB 1.136 39.129 38.000 -0.012 0.000 1.405 217 I HN 0.043 nan 8.210 nan 0.000 0.478 218 T N 1.946 116.505 114.554 0.007 0.000 2.841 218 T HA 0.551 4.906 4.350 0.010 0.000 0.276 218 T C 1.063 175.768 174.700 0.007 0.000 1.003 218 T CA -0.310 61.793 62.100 0.006 0.000 0.995 218 T CB 1.746 70.619 68.868 0.008 0.000 1.260 218 T HN 0.438 nan 8.240 nan 0.000 0.581 219 A N -0.056 122.768 122.820 0.007 0.000 2.172 219 A HA 0.045 4.370 4.320 0.010 0.000 0.216 219 A C 1.762 179.352 177.584 0.010 0.000 1.154 219 A CA 1.121 53.163 52.037 0.007 0.000 0.701 219 A CB -1.212 17.791 19.000 0.006 0.000 0.789 219 A HN 0.872 nan 8.150 nan 0.000 0.465 220 N N -1.284 117.423 118.700 0.011 0.000 2.236 220 N HA 0.032 4.778 4.740 0.010 0.000 0.196 220 N C -0.410 175.111 175.510 0.018 0.000 1.114 220 N CA -0.116 52.943 53.050 0.014 0.000 0.859 220 N CB 0.347 38.842 38.487 0.013 0.000 0.982 220 N HN 0.181 nan 8.380 nan 0.000 0.493 221 T N 1.520 116.084 114.554 0.017 0.000 2.934 221 T HA -0.047 4.309 4.350 0.010 0.000 0.306 221 T C 0.416 175.131 174.700 0.024 0.000 1.042 221 T CA 0.229 62.342 62.100 0.021 0.000 1.145 221 T CB 0.717 69.597 68.868 0.020 0.000 0.982 221 T HN 0.162 nan 8.240 nan 0.000 0.544 222 R N 2.676 123.194 120.500 0.030 0.000 2.347 222 R HA 0.393 4.739 4.340 0.010 0.000 0.304 222 R C -1.317 175.002 176.300 0.032 0.000 1.072 222 R CA -0.250 55.872 56.100 0.037 0.000 0.980 222 R CB 0.287 30.617 30.300 0.050 0.000 0.986 222 R HN 0.405 nan 8.270 nan 0.000 0.448 223 V N 7.173 127.105 119.914 0.030 0.000 2.531 223 V HA 0.386 4.512 4.120 0.010 0.000 0.301 223 V C -0.158 175.952 176.094 0.026 0.000 1.034 223 V CA -0.703 61.606 62.300 0.016 0.000 0.865 223 V CB 1.884 33.710 31.823 0.005 0.000 0.995 223 V HN 0.700 nan 8.190 nan 0.000 0.424 224 I N 4.048 124.627 120.570 0.015 0.000 2.354 224 I HA 0.814 4.989 4.170 0.010 0.000 0.292 224 I C 0.199 176.315 176.117 -0.002 0.000 0.989 224 I CA -0.413 60.908 61.300 0.036 0.000 1.188 224 I CB 1.801 39.816 38.000 0.025 0.000 1.342 224 I HN 0.698 nan 8.210 nan 0.000 0.457 225 A N 6.432 129.278 122.820 0.043 0.000 2.398 225 A HA 0.844 5.169 4.320 0.010 0.000 0.301 225 A C -0.836 176.817 177.584 0.115 0.000 1.041 225 A CA -0.551 51.509 52.037 0.038 0.000 0.711 225 A CB 1.767 20.769 19.000 0.004 0.000 1.240 225 A HN 0.596 nan 8.150 nan 0.000 0.420 226 V N -0.185 119.818 119.914 0.148 0.000 3.078 226 V HA 0.758 4.883 4.120 0.010 0.000 0.311 226 V C -0.600 175.664 176.094 0.283 0.000 1.138 226 V CA -0.857 61.584 62.300 0.235 0.000 1.007 226 V CB 2.166 34.153 31.823 0.274 0.000 1.045 226 V HN 0.925 nan 8.190 nan 0.000 0.432 227 N N 2.153 121.029 118.700 0.293 0.000 2.609 227 N HA 0.473 5.219 4.740 0.010 0.000 0.268 227 N C -1.427 174.202 175.510 0.198 0.000 1.106 227 N CA -0.547 52.672 53.050 0.281 0.000 0.823 227 N CB 1.144 39.766 38.487 0.224 0.000 1.263 227 N HN 0.809 nan 8.380 nan 0.000 0.533 228 I N 4.474 125.122 120.570 0.130 0.000 2.304 228 I HA 0.309 4.485 4.170 0.010 0.000 0.291 228 I C -1.884 174.138 176.117 -0.159 0.000 1.018 228 I CA -2.027 59.165 61.300 -0.181 0.000 1.260 228 I CB 1.338 39.310 38.000 -0.047 0.000 1.390 228 I HN 0.262 nan 8.210 nan 0.000 0.475 229 P HA -0.024 nan 4.420 nan 0.000 0.268 229 P C -0.521 176.723 177.300 -0.094 0.000 1.204 229 P CA -0.240 62.804 63.100 -0.095 0.000 0.768 229 P CB 0.642 32.314 31.700 -0.048 0.000 0.842 230 N N 2.731 121.407 118.700 -0.041 0.000 3.254 230 N HA 0.044 4.790 4.740 0.010 0.000 0.308 230 N C -0.726 174.804 175.510 0.034 0.000 1.281 230 N CA 0.192 53.234 53.050 -0.015 0.000 1.212 230 N CB -0.697 37.781 38.487 -0.014 0.000 1.478 230 N HN 0.217 nan 8.380 nan 0.000 0.548 231 D N -0.216 120.188 120.400 0.007 0.000 2.326 231 D HA 0.252 4.897 4.640 0.010 0.000 0.251 231 D C -1.325 174.979 176.300 0.008 0.000 1.023 231 D CA -1.679 52.332 54.000 0.019 0.000 0.966 231 D CB 1.172 41.984 40.800 0.020 0.000 1.156 231 D HN 0.191 nan 8.370 nan 0.000 0.494 232 P HA -0.036 nan 4.420 nan 0.000 0.227 232 P C 0.046 177.345 177.300 -0.001 0.000 1.161 232 P CA 0.810 63.892 63.100 -0.029 0.000 0.788 232 P CB 0.742 32.412 31.700 -0.049 0.000 0.822 233 E N 0.081 120.293 120.200 0.019 0.000 2.185 233 E HA 0.529 4.885 4.350 0.010 0.000 0.261 233 E C -1.144 175.497 176.600 0.068 0.000 0.879 233 E CA -0.518 55.905 56.400 0.039 0.000 0.756 233 E CB 0.463 30.184 29.700 0.034 0.000 1.152 233 E HN -0.044 nan 8.360 nan 0.000 0.416 234 L N 2.636 123.914 121.223 0.091 0.000 2.257 234 L HA 0.564 4.910 4.340 0.010 0.000 0.257 234 L C -0.165 176.820 176.870 0.192 0.000 1.033 234 L CA -1.389 53.547 54.840 0.159 0.000 0.835 234 L CB 1.662 43.799 42.059 0.130 0.000 1.398 234 L HN 0.442 nan 8.230 nan 0.000 0.429 235 N N 0.784 119.672 118.700 0.313 0.000 2.419 235 N HA 0.104 4.849 4.740 0.010 0.000 0.264 235 N C 0.181 175.830 175.510 0.233 0.000 1.031 235 N CA -0.120 53.049 53.050 0.199 0.000 0.951 235 N CB 1.072 39.601 38.487 0.070 0.000 1.101 235 N HN 0.492 nan 8.380 nan 0.000 0.488 236 N N 1.499 120.282 118.700 0.139 0.000 2.272 236 N HA -0.157 4.589 4.740 0.010 0.000 0.185 236 N C -0.320 175.278 175.510 0.147 0.000 1.014 236 N CA 0.892 54.030 53.050 0.145 0.000 0.870 236 N CB -0.128 38.417 38.487 0.097 0.000 0.975 236 N HN 0.632 nan 8.380 nan 0.000 0.433 237 D N 1.342 121.772 120.400 0.050 0.000 2.352 237 D HA -0.045 4.601 4.640 0.010 0.000 0.245 237 D C 1.429 177.689 176.300 -0.067 0.000 1.224 237 D CA -0.541 53.402 54.000 -0.096 0.000 0.879 237 D CB 0.087 40.764 40.800 -0.205 0.000 1.057 237 D HN 0.283 nan 8.370 nan 0.000 0.491 238 W N 4.400 125.743 121.300 0.071 0.000 2.387 238 W HA -0.151 4.515 4.660 0.010 0.000 0.272 238 W C 0.948 177.501 176.519 0.057 0.000 1.224 238 W CA -0.067 57.362 57.345 0.141 0.000 1.210 238 W CB -0.639 28.855 29.460 0.057 0.000 1.125 238 W HN 0.346 nan 8.180 nan 0.000 0.572 239 R N 1.181 121.205 120.500 -0.794 0.000 2.193 239 R HA -0.062 4.283 4.340 0.010 0.000 0.229 239 R C 2.536 178.641 176.300 -0.325 0.000 1.110 239 R CA 1.479 57.153 56.100 -0.710 0.000 0.988 239 R CB -0.579 29.176 30.300 -0.908 0.000 0.871 239 R HN 0.213 nan 8.270 nan 0.000 0.458 240 A N -0.125 122.476 122.820 -0.365 0.000 2.209 240 A HA -0.087 4.239 4.320 0.010 0.000 0.212 240 A C 0.619 177.859 177.584 -0.573 0.000 1.158 240 A CA 0.768 52.510 52.037 -0.492 0.000 0.742 240 A CB -0.074 18.536 19.000 -0.650 0.000 0.790 240 A HN 0.306 nan 8.150 nan 0.000 0.472 241 Y N -0.021 120.316 120.300 0.062 0.000 2.636 241 Y HA 0.270 4.826 4.550 0.010 0.000 0.260 241 Y C 0.468 176.445 175.900 0.127 0.000 1.177 241 Y CA -0.874 57.292 58.100 0.109 0.000 1.209 241 Y CB 0.017 38.573 38.460 0.161 0.000 1.166 241 Y HN 0.063 nan 8.280 nan 0.000 0.531 242 K N 1.470 121.976 120.400 0.175 0.000 2.355 242 K HA 0.379 4.704 4.320 0.010 0.000 0.270 242 K C -0.041 176.630 176.600 0.118 0.000 1.003 242 K CA 0.000 56.384 56.287 0.162 0.000 0.957 242 K CB 0.906 33.466 32.500 0.101 0.000 0.939 242 K HN 0.093 nan 8.250 nan 0.000 0.482 243 V N -1.840 118.141 119.914 0.111 0.000 3.202 243 V HA 0.503 4.628 4.120 0.010 0.000 0.306 243 V C -0.435 175.691 176.094 0.053 0.000 1.283 243 V CA -1.184 61.163 62.300 0.077 0.000 1.065 243 V CB 1.592 33.468 31.823 0.088 0.000 1.079 243 V HN 0.842 nan 8.190 nan 0.000 0.448 244 S N -0.321 115.401 115.700 0.035 0.000 2.632 244 S HA 0.521 4.997 4.470 0.010 0.000 0.271 244 S C 0.837 175.443 174.600 0.010 0.000 1.260 244 S CA 0.067 58.280 58.200 0.022 0.000 1.010 244 S CB 1.450 64.661 63.200 0.019 0.000 0.965 244 S HN 1.119 nan 8.310 nan 0.000 0.534 245 V N 1.352 121.267 119.914 0.001 0.000 2.407 245 V HA -0.131 3.994 4.120 0.010 0.000 0.248 245 V C 2.051 178.165 176.094 0.034 0.000 1.055 245 V CA 2.088 64.380 62.300 -0.012 0.000 1.049 245 V CB -1.027 30.795 31.823 -0.002 0.000 0.662 245 V HN 0.851 nan 8.190 nan 0.000 0.455 246 D N 0.002 120.421 120.400 0.032 0.000 2.149 246 D HA -0.178 4.468 4.640 0.010 0.000 0.198 246 D C 2.223 178.534 176.300 0.018 0.000 0.990 246 D CA 1.291 55.309 54.000 0.030 0.000 0.839 246 D CB -0.130 40.681 40.800 0.018 0.000 0.948 246 D HN 0.561 nan 8.370 nan 0.000 0.460 247 E N -0.080 120.127 120.200 0.012 0.000 2.072 247 E HA -0.075 4.281 4.350 0.010 0.000 0.191 247 E C 2.292 178.884 176.600 -0.013 0.000 0.985 247 E CA 0.365 56.767 56.400 0.004 0.000 0.801 247 E CB -0.040 29.669 29.700 0.016 0.000 0.750 247 E HN 0.272 nan 8.360 nan 0.000 0.452 248 L N 0.969 122.181 121.223 -0.019 0.000 2.141 248 L HA -0.173 4.173 4.340 0.010 0.000 0.209 248 L C 2.173 179.028 176.870 -0.026 0.000 1.094 248 L CA 1.031 55.826 54.840 -0.075 0.000 0.763 248 L CB -0.298 41.656 42.059 -0.175 0.000 0.908 248 L HN 0.151 nan 8.230 nan 0.000 0.437 249 E N -0.803 119.434 120.200 0.061 0.000 2.107 249 E HA -0.181 4.175 4.350 0.010 0.000 0.191 249 E C 2.304 178.854 176.600 -0.083 0.000 0.982 249 E CA 1.221 57.625 56.400 0.007 0.000 0.809 249 E CB -0.032 29.692 29.700 0.039 0.000 0.756 249 E HN 0.281 nan 8.360 nan 0.000 0.459 250 S N 0.877 116.544 115.700 -0.056 0.000 2.383 250 S HA -0.121 4.355 4.470 0.010 0.000 0.227 250 S C 1.982 176.526 174.600 -0.093 0.000 1.026 250 S CA 0.616 58.779 58.200 -0.062 0.000 0.981 250 S CB -0.034 63.145 63.200 -0.034 0.000 0.818 250 S HN 0.171 nan 8.310 nan 0.000 0.472 251 L N 1.561 122.720 121.223 -0.108 0.000 2.072 251 L HA 0.041 4.386 4.340 0.010 0.000 0.205 251 L C 2.568 179.308 176.870 -0.216 0.000 1.079 251 L CA 2.416 57.180 54.840 -0.127 0.000 0.752 251 L CB -0.858 41.137 42.059 -0.106 0.000 0.906 251 L HN 0.590 nan 8.230 nan 0.000 0.436 252 T N -4.888 109.455 114.554 -0.352 0.000 3.037 252 T HA 0.307 4.663 4.350 0.010 0.000 0.252 252 T C 1.537 175.823 174.700 -0.689 0.000 1.073 252 T CA 0.436 62.150 62.100 -0.643 0.000 1.091 252 T CB 0.134 68.362 68.868 -1.067 0.000 0.935 252 T HN 0.562 nan 8.240 nan 0.000 0.488 253 G N 0.588 109.145 108.800 -0.405 0.000 2.176 253 G HA2 -0.212 3.753 3.960 0.010 0.000 0.253 253 G HA3 -0.212 3.753 3.960 0.010 0.000 0.253 253 G C -0.139 174.672 174.900 -0.148 0.000 0.979 253 G CA 0.191 45.151 45.100 -0.234 0.000 0.641 253 G HN 0.581 nan 8.290 nan 0.000 0.530 254 Y N 0.510 120.641 120.300 -0.281 0.000 2.334 254 Y HA 0.620 5.175 4.550 0.009 0.000 0.325 254 Y C 0.469 176.058 175.900 -0.518 0.000 1.308 254 Y CA -1.670 56.148 58.100 -0.469 0.000 1.389 254 Y CB 0.706 38.659 38.460 -0.845 0.000 1.328 254 Y HN 0.085 nan 8.280 nan 0.000 0.532 255 D N 0.767 120.962 120.400 -0.342 0.000 2.446 255 D HA 0.257 4.902 4.640 0.010 0.000 0.251 255 D C -1.329 174.768 176.300 -0.338 0.000 1.137 255 D CA -0.403 53.441 54.000 -0.260 0.000 0.890 255 D CB -0.305 40.414 40.800 -0.135 0.000 1.071 255 D HN 0.122 nan 8.370 nan 0.000 0.528 256 F N 2.922 122.828 119.950 -0.074 0.000 2.406 256 F HA 0.288 4.821 4.527 0.011 0.000 0.327 256 F C 1.560 177.308 175.800 -0.087 0.000 1.153 256 F CA -0.691 57.246 58.000 -0.104 0.000 1.218 256 F CB 0.551 39.498 39.000 -0.088 0.000 1.215 256 F HN 0.246 nan 8.300 nan 0.000 0.570 257 L N 0.586 121.876 121.223 0.111 0.000 3.737 257 L HA -0.308 4.038 4.340 0.010 0.000 0.418 257 L C 1.471 178.334 176.870 -0.012 0.000 1.216 257 L CA 0.443 55.298 54.840 0.025 0.000 0.915 257 L CB -2.176 39.903 42.059 0.034 0.000 1.834 257 L HN 0.797 nan 8.230 nan 0.000 0.943 258 S N -2.048 113.629 115.700 -0.039 0.000 2.447 258 S HA -0.087 4.389 4.470 0.010 0.000 0.233 258 S C 1.378 175.953 174.600 -0.042 0.000 1.006 258 S CA 1.169 59.340 58.200 -0.047 0.000 0.957 258 S CB -0.062 63.096 63.200 -0.070 0.000 0.773 258 S HN 0.637 nan 8.310 nan 0.000 0.507 259 N N 1.206 119.877 118.700 -0.049 0.000 2.467 259 N HA 0.167 4.912 4.740 0.010 0.000 0.184 259 N C -0.025 175.459 175.510 -0.044 0.000 1.106 259 N CA 0.166 53.187 53.050 -0.048 0.000 0.892 259 N CB -0.008 38.441 38.487 -0.063 0.000 0.969 259 N HN 0.313 nan 8.380 nan 0.000 0.454 260 V N 1.568 121.458 119.914 -0.039 0.000 2.686 260 V HA 0.125 4.251 4.120 0.010 0.000 0.295 260 V C 0.716 176.798 176.094 -0.021 0.000 1.057 260 V CA -1.021 61.260 62.300 -0.031 0.000 1.012 260 V CB 1.398 33.206 31.823 -0.025 0.000 1.006 260 V HN 0.216 nan 8.190 nan 0.000 0.477 261 S N 4.175 119.865 115.700 -0.017 0.000 2.552 261 S HA 0.105 4.580 4.470 0.010 0.000 0.289 261 S C -1.739 172.856 174.600 -0.009 0.000 1.304 261 S CA -0.607 57.586 58.200 -0.012 0.000 1.063 261 S CB 0.607 63.801 63.200 -0.009 0.000 0.848 261 S HN 0.590 nan 8.310 nan 0.000 0.499 262 P HA -0.188 nan 4.420 nan 0.000 0.216 262 P C 1.317 178.616 177.300 -0.003 0.000 1.153 262 P CA 1.848 64.944 63.100 -0.006 0.000 0.858 262 P CB -0.209 31.487 31.700 -0.006 0.000 0.789 263 N N -0.589 118.110 118.700 -0.003 0.000 2.244 263 N HA -0.131 4.615 4.740 0.010 0.000 0.183 263 N C 1.568 177.078 175.510 0.000 0.000 1.016 263 N CA 1.283 54.332 53.050 -0.001 0.000 0.866 263 N CB -1.300 37.187 38.487 -0.001 0.000 0.980 263 N HN 0.125 nan 8.380 nan 0.000 0.430 264 I N -0.040 120.529 120.570 -0.001 0.000 2.406 264 I HA -0.155 4.020 4.170 0.010 0.000 0.249 264 I C 2.390 178.509 176.117 0.003 0.000 1.122 264 I CA 0.800 62.100 61.300 0.000 0.000 1.431 264 I CB -0.342 37.657 38.000 -0.002 0.000 1.087 264 I HN 0.283 nan 8.210 nan 0.000 0.424 265 Q N 0.293 120.095 119.800 0.002 0.000 2.084 265 Q HA -0.184 4.162 4.340 0.010 0.000 0.202 265 Q C 2.201 178.206 176.000 0.009 0.000 0.978 265 Q CA 2.149 57.956 55.803 0.007 0.000 0.844 265 Q CB -0.241 28.502 28.738 0.007 0.000 0.898 265 Q HN 0.461 nan 8.270 nan 0.000 0.426 266 T N 0.451 115.009 114.554 0.006 0.000 2.699 266 T HA -0.169 4.187 4.350 0.010 0.000 0.268 266 T C 2.055 176.759 174.700 0.007 0.000 1.036 266 T CA 1.575 63.678 62.100 0.006 0.000 1.147 266 T CB -0.176 68.694 68.868 0.003 0.000 0.862 266 T HN 0.185 nan 8.240 nan 0.000 0.446 267 S N 1.358 117.062 115.700 0.007 0.000 2.335 267 S HA 0.051 4.527 4.470 0.010 0.000 0.217 267 S C 2.154 176.760 174.600 0.010 0.000 1.032 267 S CA 1.148 59.352 58.200 0.007 0.000 0.985 267 S CB -0.348 62.856 63.200 0.006 0.000 0.896 267 S HN 0.724 nan 8.310 nan 0.000 0.445 268 I N -0.105 120.472 120.570 0.010 0.000 2.928 268 I HA 0.088 4.264 4.170 0.010 0.000 0.266 268 I C 1.423 177.548 176.117 0.014 0.000 1.234 268 I CA 1.256 62.563 61.300 0.012 0.000 1.483 268 I CB -0.342 37.664 38.000 0.011 0.000 1.097 268 I HN 0.176 nan 8.210 nan 0.000 0.455 269 E N 1.535 121.744 120.200 0.015 0.000 2.447 269 E HA -0.017 4.338 4.350 0.010 0.000 0.195 269 E C 1.992 178.602 176.600 0.017 0.000 1.028 269 E CA 0.858 57.270 56.400 0.019 0.000 0.876 269 E CB 0.255 29.972 29.700 0.028 0.000 0.885 269 E HN 0.686 nan 8.360 nan 0.000 0.500 270 S N 0.295 116.004 115.700 0.014 0.000 2.503 270 S HA 0.112 4.587 4.470 0.010 0.000 0.217 270 S C 0.816 175.423 174.600 0.012 0.000 0.999 270 S CA -0.144 58.063 58.200 0.012 0.000 0.914 270 S CB 0.157 63.363 63.200 0.009 0.000 0.782 270 S HN -0.047 nan 8.310 nan 0.000 0.520 271 K N 1.000 121.408 120.400 0.014 0.000 2.090 271 K HA 0.594 4.920 4.320 0.010 0.000 0.250 271 K C -1.089 175.522 176.600 0.019 0.000 1.004 271 K CA -0.579 55.717 56.287 0.015 0.000 0.919 271 K CB 1.316 33.825 32.500 0.015 0.000 1.045 271 K HN -0.018 nan 8.250 nan 0.000 0.471 272 V N 1.585 121.510 119.914 0.019 0.000 2.495 272 V HA 0.051 4.177 4.120 0.010 0.000 0.298 272 V C -0.483 175.629 176.094 0.029 0.000 1.031 272 V CA -0.913 61.403 62.300 0.026 0.000 0.871 272 V CB 1.614 33.449 31.823 0.020 0.000 0.988 272 V HN 0.769 nan 8.190 nan 0.000 0.432 273 D N 4.246 124.673 120.400 0.045 0.000 2.488 273 D HA 0.025 4.671 4.640 0.010 0.000 0.238 273 D C 0.334 176.652 176.300 0.031 0.000 1.138 273 D CA 0.539 54.571 54.000 0.054 0.000 0.873 273 D CB 0.606 41.464 40.800 0.097 0.000 1.183 273 D HN 0.555 nan 8.370 nan 0.000 0.458 274 N N 0.000 118.714 118.700 0.024 0.000 1.763 274 N HA 0.000 4.746 4.740 0.010 0.000 0.220 274 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 274 N CB 0.000 38.489 38.487 0.004 0.000 1.341 274 N HN 0.000 nan 8.380 nan 0.000 0.667