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 3bhh_1_C DATA FIRST_RESID 10 DATA SEQUENCE MTDEYQLYED IXXXXXXVVR RCVKLCTGHE YAAKIINTKK LSARDHQKLE DATA SEQUENCE REARICRLLK HSNIVRLHDS ISEEGFHYLV FDLVTGGELF EDIVAREYYS DATA SEQUENCE EADASHCIQQ ILEAVLHCHQ MGVVHRDLKP ENLLLASKCK GAAVKLADFG DATA SEQUENCE LAIEVQGDQQ AWFGFAGTPG YLSPEVLRKE AYGKPVDIWA CGVILYILLV DATA SEQUENCE GYPPFWDEDQ HKLYQQIKAG AYDFPSPEWD TVTPEAKNLI NQMLTINPAK DATA SEQUENCE RITAHEALKH PWVCQRSTVA SMMHRQETVE CLKKFNARRK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.225 176.300 -0.126 0.000 1.140 10 M CA 0.000 55.200 55.300 -0.167 0.000 0.988 10 M CB 0.000 32.288 32.600 -0.519 0.000 1.302 11 T N -0.057 114.411 114.554 -0.144 0.000 2.833 11 T HA 0.059 4.406 4.350 -0.004 0.000 0.269 11 T C 1.453 176.115 174.700 -0.063 0.000 1.054 11 T CA 3.210 65.247 62.100 -0.104 0.000 1.135 11 T CB -1.654 67.156 68.868 -0.096 0.000 0.869 11 T HN 0.688 nan 8.240 nan 0.000 0.466 12 D N 0.604 120.973 120.400 -0.052 0.000 2.117 12 D HA 0.195 4.833 4.640 -0.004 0.000 0.198 12 D C 2.089 178.357 176.300 -0.054 0.000 0.982 12 D CA 2.041 56.014 54.000 -0.045 0.000 0.828 12 D CB -0.812 39.967 40.800 -0.035 0.000 0.967 12 D HN 0.712 nan 8.370 nan 0.000 0.464 13 E N -1.909 118.264 120.200 -0.044 0.000 2.447 13 E HA 0.436 4.784 4.350 -0.004 0.000 0.195 13 E C -0.115 176.333 176.600 -0.253 0.000 1.028 13 E CA -0.032 56.300 56.400 -0.113 0.000 0.876 13 E CB -0.023 29.641 29.700 -0.061 0.000 0.885 13 E HN 0.747 nan 8.360 nan 0.000 0.500 14 Y N -1.436 118.810 120.300 -0.090 0.000 2.534 14 Y HA 0.529 5.076 4.550 -0.005 0.000 0.345 14 Y C -0.504 175.340 175.900 -0.093 0.000 1.031 14 Y CA -1.253 56.807 58.100 -0.066 0.000 1.022 14 Y CB 2.764 41.170 38.460 -0.089 0.000 1.292 14 Y HN 0.036 nan 8.280 nan 0.000 0.459 15 Q N 2.594 122.455 119.800 0.102 0.000 2.333 15 Q HA 0.594 4.932 4.340 -0.004 0.000 0.268 15 Q C -1.937 173.971 176.000 -0.153 0.000 1.007 15 Q CA -0.352 55.402 55.803 -0.082 0.000 0.810 15 Q CB 1.121 29.790 28.738 -0.115 0.000 1.264 15 Q HN 0.681 nan 8.270 nan 0.000 0.452 16 L N 4.367 125.438 121.223 -0.253 0.000 2.379 16 L HA 0.508 4.845 4.340 -0.004 0.000 0.269 16 L C -0.330 176.288 176.870 -0.421 0.000 1.084 16 L CA -0.549 54.190 54.840 -0.169 0.000 0.802 16 L CB 0.616 42.623 42.059 -0.086 0.000 1.175 16 L HN 0.748 nan 8.230 nan 0.000 0.448 17 Y N -0.608 119.715 120.300 0.039 0.000 3.253 17 Y HA 0.397 4.945 4.550 -0.004 0.000 0.267 17 Y C 0.853 176.771 175.900 0.031 0.000 2.071 17 Y CA -0.262 57.856 58.100 0.030 0.000 0.845 17 Y CB -0.214 38.264 38.460 0.030 0.000 1.446 17 Y HN 0.519 nan 8.280 nan 0.000 0.587 18 E N 1.161 121.502 120.200 0.235 0.000 2.422 18 E HA 0.379 4.726 4.350 -0.004 0.000 0.260 18 E C -0.482 176.180 176.600 0.104 0.000 1.108 18 E CA 0.227 56.704 56.400 0.129 0.000 0.943 18 E CB -0.893 28.867 29.700 0.100 0.000 0.961 18 E HN 0.552 nan 8.360 nan 0.000 0.443 19 D N -1.288 119.157 120.400 0.076 0.000 2.389 19 D HA 0.556 5.194 4.640 -0.004 0.000 0.247 19 D C 0.241 176.581 176.300 0.066 0.000 1.128 19 D CA 0.678 54.718 54.000 0.068 0.000 0.884 19 D CB 0.502 41.334 40.800 0.054 0.000 1.194 19 D HN 1.516 nan 8.370 nan 0.000 0.441 28 V N 4.669 124.631 119.914 0.081 0.000 2.394 28 V HA 0.825 4.943 4.120 -0.004 0.000 0.282 28 V C 0.260 176.414 176.094 0.101 0.000 1.031 28 V CA -0.792 61.569 62.300 0.101 0.000 0.881 28 V CB 1.263 33.145 31.823 0.097 0.000 0.982 28 V HN 0.983 nan 8.190 nan 0.000 0.451 29 R N 2.628 123.199 120.500 0.118 0.000 2.807 29 R HA 0.601 4.938 4.340 -0.004 0.000 0.276 29 R C -0.439 175.950 176.300 0.148 0.000 0.979 29 R CA -1.000 55.171 56.100 0.118 0.000 0.928 29 R CB 2.429 32.790 30.300 0.101 0.000 1.191 29 R HN 0.634 nan 8.270 nan 0.000 0.471 30 R N 1.272 121.870 120.500 0.164 0.000 2.438 30 R HA 0.301 4.638 4.340 -0.004 0.000 0.287 30 R C -0.641 175.824 176.300 0.274 0.000 1.077 30 R CA -0.159 56.057 56.100 0.193 0.000 1.034 30 R CB 0.395 30.787 30.300 0.154 0.000 0.993 30 R HN 0.814 nan 8.270 nan 0.000 0.459 31 C N 1.157 120.630 119.300 0.289 0.000 3.080 31 C HA 0.779 5.236 4.460 -0.004 0.000 0.307 31 C C -0.753 174.473 174.990 0.393 0.000 1.311 31 C CA -0.977 58.255 59.018 0.358 0.000 1.533 31 C CB 1.219 29.116 27.740 0.263 0.000 1.970 31 C HN 0.492 nan 8.230 nan 0.000 0.467 32 V N 1.787 121.950 119.914 0.415 0.000 2.495 32 V HA 0.464 4.582 4.120 -0.004 0.000 0.298 32 V C 0.017 176.256 176.094 0.241 0.000 1.031 32 V CA -0.382 62.091 62.300 0.288 0.000 0.871 32 V CB 1.694 33.648 31.823 0.218 0.000 0.988 32 V HN 0.941 nan 8.190 nan 0.000 0.432 33 K N 3.250 123.744 120.400 0.157 0.000 2.349 33 K HA 0.331 4.648 4.320 -0.004 0.000 0.289 33 K C 0.736 177.240 176.600 -0.159 0.000 1.064 33 K CA -0.198 55.939 56.287 -0.250 0.000 0.947 33 K CB 0.560 32.968 32.500 -0.154 0.000 1.007 33 K HN 0.619 nan 8.250 nan 0.000 0.478 34 L N 3.760 124.861 121.223 -0.203 0.000 2.395 34 L HA -0.102 4.235 4.340 -0.004 0.000 0.218 34 L C 2.604 179.407 176.870 -0.113 0.000 1.130 34 L CA 0.633 55.404 54.840 -0.116 0.000 0.826 34 L CB -0.621 41.382 42.059 -0.095 0.000 0.941 34 L HN 0.908 nan 8.230 nan 0.000 0.451 35 C N 0.061 119.279 119.300 -0.138 0.000 2.476 35 C HA -0.082 4.375 4.460 -0.004 0.000 0.278 35 C C 2.889 177.832 174.990 -0.079 0.000 1.274 35 C CA 1.628 60.587 59.018 -0.098 0.000 1.713 35 C CB -0.867 26.814 27.740 -0.098 0.000 2.039 35 C HN 0.554 nan 8.230 nan 0.000 0.484 36 T N -4.338 110.170 114.554 -0.078 0.000 3.015 36 T HA 0.428 4.776 4.350 -0.004 0.000 0.250 36 T C 1.599 176.144 174.700 -0.258 0.000 1.057 36 T CA 1.396 63.447 62.100 -0.082 0.000 1.066 36 T CB -0.040 68.877 68.868 0.082 0.000 0.959 36 T HN 2.105 nan 8.240 nan 0.000 0.488 37 G N 1.002 109.676 108.800 -0.209 0.000 2.157 37 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.248 37 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.248 37 G C -0.161 174.537 174.900 -0.337 0.000 0.979 37 G CA 0.126 45.072 45.100 -0.257 0.000 0.650 37 G HN 0.798 nan 8.290 nan 0.000 0.529 38 H N 0.815 119.834 119.070 -0.085 0.000 2.481 38 H HA 0.622 5.176 4.556 -0.004 0.000 0.339 38 H C 0.565 175.619 175.328 -0.456 0.000 1.131 38 H CA 0.521 56.408 56.048 -0.268 0.000 1.301 38 H CB 0.983 30.560 29.762 -0.308 0.000 1.476 38 H HN 0.551 nan 8.280 nan 0.000 0.529 39 E N 2.396 122.341 120.200 -0.424 0.000 2.231 39 E HA 0.479 4.827 4.350 -0.004 0.000 0.277 39 E C -1.418 174.816 176.600 -0.610 0.000 0.999 39 E CA -0.495 55.711 56.400 -0.324 0.000 0.827 39 E CB 0.909 30.515 29.700 -0.157 0.000 1.101 39 E HN 0.620 nan 8.360 nan 0.000 0.393 40 Y N -0.958 119.433 120.300 0.152 0.000 2.689 40 Y HA 0.656 5.203 4.550 -0.005 0.000 0.333 40 Y C 0.148 176.147 175.900 0.166 0.000 1.190 40 Y CA -0.998 57.202 58.100 0.166 0.000 1.063 40 Y CB 2.385 40.959 38.460 0.190 0.000 1.294 40 Y HN 0.740 nan 8.280 nan 0.000 0.466 41 A N 0.972 124.015 122.820 0.371 0.000 2.260 41 A HA 0.790 5.107 4.320 -0.004 0.000 0.314 41 A C -0.784 176.971 177.584 0.285 0.000 1.257 41 A CA -0.381 51.827 52.037 0.285 0.000 0.871 41 A CB -0.101 19.054 19.000 0.258 0.000 1.166 41 A HN 0.774 nan 8.150 nan 0.000 0.522 42 A N 2.455 125.395 122.820 0.199 0.000 2.249 42 A HA 0.682 5.000 4.320 -0.004 0.000 0.314 42 A C 0.469 178.169 177.584 0.193 0.000 1.290 42 A CA -0.130 51.998 52.037 0.151 0.000 0.893 42 A CB 0.095 19.133 19.000 0.063 0.000 1.165 42 A HN 1.363 nan 8.150 nan 0.000 0.530 43 K N 1.166 121.706 120.400 0.233 0.000 2.312 43 K HA 0.632 4.949 4.320 -0.004 0.000 0.287 43 K C -0.239 176.425 176.600 0.107 0.000 1.062 43 K CA 0.391 56.792 56.287 0.190 0.000 0.934 43 K CB 0.181 32.834 32.500 0.256 0.000 1.027 43 K HN 1.931 nan 8.250 nan 0.000 0.478 44 I N 2.702 123.307 120.570 0.058 0.000 2.306 44 I HA 0.580 4.748 4.170 -0.004 0.000 0.288 44 I C -0.205 175.917 176.117 0.008 0.000 1.036 44 I CA -1.114 60.142 61.300 -0.073 0.000 1.221 44 I CB 0.296 38.277 38.000 -0.031 0.000 1.385 44 I HN 0.641 nan 8.210 nan 0.000 0.472 45 I N 5.438 125.994 120.570 -0.024 0.000 2.307 45 I HA 0.284 4.452 4.170 -0.004 0.000 0.289 45 I C 0.350 176.450 176.117 -0.029 0.000 1.021 45 I CA -0.760 60.550 61.300 0.016 0.000 1.224 45 I CB 1.034 39.049 38.000 0.025 0.000 1.376 45 I HN 0.772 nan 8.210 nan 0.000 0.470 46 N N 5.037 123.678 118.700 -0.098 0.000 2.423 46 N HA -0.043 4.695 4.740 -0.004 0.000 0.275 46 N C 0.917 176.239 175.510 -0.314 0.000 1.283 46 N CA 0.294 53.072 53.050 -0.452 0.000 0.932 46 N CB 0.634 38.911 38.487 -0.350 0.000 1.185 46 N HN 0.674 nan 8.380 nan 0.000 0.483 47 T N -0.240 114.114 114.554 -0.333 0.000 3.186 47 T HA 0.175 4.522 4.350 -0.004 0.000 0.257 47 T C 1.506 176.102 174.700 -0.174 0.000 1.029 47 T CA 0.333 62.322 62.100 -0.185 0.000 0.916 47 T CB -0.011 68.794 68.868 -0.105 0.000 1.041 47 T HN 0.417 nan 8.240 nan 0.000 0.562 48 K N 1.017 121.278 120.400 -0.231 0.000 2.217 48 K HA 0.356 4.673 4.320 -0.004 0.000 0.202 48 K C 1.883 178.418 176.600 -0.107 0.000 1.051 48 K CA 1.249 57.436 56.287 -0.167 0.000 0.952 48 K CB -0.902 31.484 32.500 -0.189 0.000 0.736 48 K HN 0.709 nan 8.250 nan 0.000 0.453 49 K N -0.161 120.176 120.400 -0.104 0.000 3.084 49 K HA 0.707 5.025 4.320 -0.004 0.000 0.210 49 K C -0.032 176.532 176.600 -0.061 0.000 1.137 49 K CA 0.324 56.569 56.287 -0.070 0.000 1.010 49 K CB -0.749 31.715 32.500 -0.061 0.000 0.806 49 K HN 0.878 nan 8.250 nan 0.000 0.460 50 L N 0.514 121.698 121.223 -0.065 0.000 2.330 50 L HA 0.916 5.254 4.340 -0.004 0.000 0.271 50 L C 0.922 177.765 176.870 -0.046 0.000 1.013 50 L CA -0.390 54.417 54.840 -0.056 0.000 0.816 50 L CB 1.022 43.041 42.059 -0.066 0.000 1.287 50 L HN 0.670 nan 8.230 nan 0.000 0.435 51 S N 0.958 116.635 115.700 -0.038 0.000 2.640 51 S HA 0.583 5.051 4.470 -0.004 0.000 0.262 51 S C 1.548 176.128 174.600 -0.034 0.000 1.232 51 S CA 0.419 58.600 58.200 -0.031 0.000 0.988 51 S CB 0.747 63.932 63.200 -0.025 0.000 1.034 51 S HN 2.235 nan 8.310 nan 0.000 0.569 52 A N 1.010 123.814 122.820 -0.027 0.000 1.877 52 A HA 0.029 4.346 4.320 -0.004 0.000 0.216 52 A C 2.613 180.179 177.584 -0.029 0.000 1.186 52 A CA 2.368 54.390 52.037 -0.026 0.000 0.620 52 A CB -1.892 17.096 19.000 -0.019 0.000 0.822 52 A HN 1.184 nan 8.150 nan 0.000 0.443 53 R N -1.108 119.377 120.500 -0.026 0.000 2.070 53 R HA -0.089 4.248 4.340 -0.004 0.000 0.233 53 R C 2.094 178.374 176.300 -0.033 0.000 1.137 53 R CA 2.522 58.607 56.100 -0.026 0.000 0.945 53 R CB -2.253 28.036 30.300 -0.019 0.000 0.845 53 R HN 0.825 nan 8.270 nan 0.000 0.430 54 D N -1.455 118.923 120.400 -0.036 0.000 2.347 54 D HA -0.060 4.578 4.640 -0.004 0.000 0.215 54 D C 1.888 178.151 176.300 -0.063 0.000 0.976 54 D CA 0.875 54.849 54.000 -0.044 0.000 0.884 54 D CB -0.670 40.106 40.800 -0.040 0.000 0.915 54 D HN 0.731 nan 8.370 nan 0.000 0.526 55 H N -2.171 116.860 119.070 -0.065 0.000 2.333 55 H HA 0.115 4.668 4.556 -0.004 0.000 0.302 55 H C 3.206 178.479 175.328 -0.091 0.000 1.075 55 H CA 2.078 58.074 56.048 -0.087 0.000 1.348 55 H CB -0.209 29.513 29.762 -0.067 0.000 1.393 55 H HN 0.777 nan 8.280 nan 0.000 0.509 56 Q N 0.887 120.649 119.800 -0.063 0.000 2.230 56 Q HA -0.074 4.263 4.340 -0.004 0.000 0.202 56 Q C 2.374 178.342 176.000 -0.054 0.000 0.963 56 Q CA 1.908 57.679 55.803 -0.053 0.000 0.866 56 Q CB -1.015 27.701 28.738 -0.037 0.000 0.931 56 Q HN 0.808 nan 8.270 nan 0.000 0.452 57 K N 0.262 120.631 120.400 -0.053 0.000 2.057 57 K HA 0.061 4.379 4.320 -0.004 0.000 0.207 57 K C 2.181 178.748 176.600 -0.056 0.000 1.049 57 K CA 1.554 57.812 56.287 -0.048 0.000 0.931 57 K CB -0.823 31.653 32.500 -0.041 0.000 0.714 57 K HN 0.409 nan 8.250 nan 0.000 0.440 58 L N 1.158 122.328 121.223 -0.087 0.000 2.027 58 L HA -0.031 4.307 4.340 -0.004 0.000 0.206 58 L C 3.014 179.806 176.870 -0.129 0.000 1.074 58 L CA 2.638 57.402 54.840 -0.127 0.000 0.745 58 L CB -0.873 41.045 42.059 -0.236 0.000 0.898 58 L HN 0.613 nan 8.230 nan 0.000 0.433 59 E N -0.489 119.636 120.200 -0.126 0.000 2.110 59 E HA -0.281 4.066 4.350 -0.004 0.000 0.193 59 E C 2.394 178.966 176.600 -0.046 0.000 0.988 59 E CA 1.493 57.844 56.400 -0.081 0.000 0.804 59 E CB -0.719 28.943 29.700 -0.063 0.000 0.745 59 E HN 0.533 nan 8.360 nan 0.000 0.458 60 R N -0.109 120.365 120.500 -0.043 0.000 2.082 60 R HA -0.204 4.133 4.340 -0.004 0.000 0.234 60 R C 2.610 178.900 176.300 -0.016 0.000 1.136 60 R CA 2.025 58.106 56.100 -0.032 0.000 0.935 60 R CB -0.306 29.972 30.300 -0.036 0.000 0.842 60 R HN 0.623 nan 8.270 nan 0.000 0.430 61 E N -0.190 120.010 120.200 -0.000 0.000 2.070 61 E HA -0.248 4.099 4.350 -0.004 0.000 0.197 61 E C 1.719 178.344 176.600 0.042 0.000 1.004 61 E CA 1.677 58.105 56.400 0.046 0.000 0.805 61 E CB -0.211 29.534 29.700 0.075 0.000 0.744 61 E HN 0.486 nan 8.360 nan 0.000 0.451 62 A N 0.994 123.826 122.820 0.019 0.000 1.969 62 A HA -0.151 4.166 4.320 -0.004 0.000 0.218 62 A C 2.216 179.784 177.584 -0.027 0.000 1.169 62 A CA 1.450 53.487 52.037 -0.001 0.000 0.635 62 A CB -0.520 18.492 19.000 0.021 0.000 0.810 62 A HN 0.274 nan 8.150 nan 0.000 0.445 63 R N -0.490 119.995 120.500 -0.025 0.000 2.115 63 R HA 0.062 4.399 4.340 -0.004 0.000 0.226 63 R C 1.725 177.996 176.300 -0.048 0.000 1.100 63 R CA 1.168 57.248 56.100 -0.034 0.000 0.980 63 R CB -0.262 30.020 30.300 -0.029 0.000 0.875 63 R HN 0.546 nan 8.270 nan 0.000 0.445 64 I N -0.308 120.233 120.570 -0.049 0.000 2.406 64 I HA -0.272 3.895 4.170 -0.004 0.000 0.249 64 I C 2.053 178.078 176.117 -0.153 0.000 1.122 64 I CA 0.659 61.915 61.300 -0.073 0.000 1.431 64 I CB -0.036 37.950 38.000 -0.022 0.000 1.087 64 I HN 0.291 nan 8.210 nan 0.000 0.424 65 C N 0.374 119.586 119.300 -0.146 0.000 2.446 65 C HA -0.064 4.393 4.460 -0.004 0.000 0.279 65 C C 2.779 177.677 174.990 -0.153 0.000 1.366 65 C CA 0.434 59.328 59.018 -0.205 0.000 1.763 65 C CB -1.233 26.465 27.740 -0.071 0.000 1.929 65 C HN 0.406 nan 8.230 nan 0.000 0.509 66 R N 0.572 121.007 120.500 -0.109 0.000 2.127 66 R HA -0.078 4.260 4.340 -0.004 0.000 0.238 66 R C 1.913 178.175 176.300 -0.064 0.000 1.134 66 R CA 1.160 57.209 56.100 -0.084 0.000 0.975 66 R CB -0.300 29.963 30.300 -0.061 0.000 0.865 66 R HN 0.544 nan 8.270 nan 0.000 0.447 67 L N 0.484 121.665 121.223 -0.072 0.000 2.217 67 L HA -0.056 4.282 4.340 -0.004 0.000 0.211 67 L C 0.437 177.302 176.870 -0.009 0.000 1.107 67 L CA 0.550 55.359 54.840 -0.051 0.000 0.783 67 L CB -0.028 41.988 42.059 -0.071 0.000 0.919 67 L HN 0.103 nan 8.230 nan 0.000 0.442 68 L N 1.208 122.411 121.223 -0.033 0.000 2.288 68 L HA 0.332 4.670 4.340 -0.004 0.000 0.283 68 L C 0.327 177.249 176.870 0.086 0.000 1.072 68 L CA -0.135 54.758 54.840 0.088 0.000 0.862 68 L CB 0.533 42.520 42.059 -0.119 0.000 1.245 68 L HN -0.103 nan 8.230 nan 0.000 0.432 69 K N 3.255 123.753 120.400 0.163 0.000 2.404 69 K HA 0.559 4.877 4.320 -0.004 0.000 0.257 69 K C -1.178 175.330 176.600 -0.154 0.000 1.026 69 K CA -0.569 55.722 56.287 0.006 0.000 0.951 69 K CB 0.975 33.481 32.500 0.010 0.000 1.203 69 K HN 0.678 nan 8.250 nan 0.000 0.446 70 H N 0.632 119.559 119.070 -0.239 0.000 3.079 70 H HA 0.276 4.828 4.556 -0.006 0.000 0.356 70 H C 0.226 175.488 175.328 -0.110 0.000 1.221 70 H CA -0.219 55.655 56.048 -0.290 0.000 1.185 70 H CB 2.517 32.023 29.762 -0.426 0.000 1.882 70 H HN 0.396 nan 8.280 nan 0.000 0.543 71 S N 2.098 117.484 115.700 -0.524 0.000 2.402 71 S HA -0.171 4.296 4.470 -0.004 0.000 0.233 71 S C 0.810 175.393 174.600 -0.028 0.000 1.030 71 S CA 1.834 59.883 58.200 -0.253 0.000 1.003 71 S CB -0.146 62.853 63.200 -0.334 0.000 0.813 71 S HN 0.571 nan 8.310 nan 0.000 0.477 72 N N 0.050 118.861 118.700 0.185 0.000 2.275 72 N HA 0.390 5.127 4.740 -0.004 0.000 0.236 72 N C -0.810 174.830 175.510 0.217 0.000 1.154 72 N CA 0.010 53.182 53.050 0.205 0.000 0.866 72 N CB 0.626 39.244 38.487 0.219 0.000 1.093 72 N HN 0.296 nan 8.380 nan 0.000 0.515 73 I N 0.469 121.169 120.570 0.217 0.000 2.509 73 I HA 0.295 4.462 4.170 -0.004 0.000 0.293 73 I C -0.278 175.931 176.117 0.155 0.000 1.020 73 I CA -1.264 60.163 61.300 0.211 0.000 1.088 73 I CB 2.289 40.414 38.000 0.209 0.000 1.267 73 I HN -0.237 nan 8.210 nan 0.000 0.430 74 V N 5.672 125.688 119.914 0.171 0.000 2.479 74 V HA 0.139 4.257 4.120 -0.004 0.000 0.281 74 V C 0.409 176.612 176.094 0.182 0.000 1.031 74 V CA -0.140 62.251 62.300 0.152 0.000 1.038 74 V CB 0.694 32.572 31.823 0.092 0.000 0.981 74 V HN 0.634 nan 8.190 nan 0.000 0.478 75 R N 4.448 125.035 120.500 0.145 0.000 2.297 75 R HA 0.459 4.796 4.340 -0.004 0.000 0.308 75 R C -0.730 175.533 176.300 -0.061 0.000 1.029 75 R CA -0.568 55.521 56.100 -0.019 0.000 0.929 75 R CB 0.925 31.106 30.300 -0.199 0.000 1.046 75 R HN 0.610 nan 8.270 nan 0.000 0.461 76 L N 5.221 126.364 121.223 -0.134 0.000 2.315 76 L HA 0.199 4.536 4.340 -0.004 0.000 0.283 76 L C 0.209 176.804 176.870 -0.458 0.000 1.089 76 L CA 0.473 55.074 54.840 -0.399 0.000 0.833 76 L CB 0.717 42.538 42.059 -0.397 0.000 1.170 76 L HN 0.793 nan 8.230 nan 0.000 0.442 77 H N 2.311 121.224 119.070 -0.262 0.000 2.520 77 H HA 0.296 4.849 4.556 -0.004 0.000 0.279 77 H C -0.297 174.896 175.328 -0.224 0.000 0.990 77 H CA 0.229 56.129 56.048 -0.246 0.000 1.288 77 H CB 0.787 30.292 29.762 -0.428 0.000 1.446 77 H HN 0.576 nan 8.280 nan 0.000 0.538 78 D N -0.682 119.619 120.400 -0.165 0.000 2.654 78 D HA 0.161 4.798 4.640 -0.004 0.000 0.231 78 D C -1.154 175.035 176.300 -0.184 0.000 1.239 78 D CA -0.308 53.618 54.000 -0.123 0.000 0.790 78 D CB 2.620 43.398 40.800 -0.037 0.000 1.480 78 D HN -0.036 nan 8.370 nan 0.000 0.442 79 S N 1.014 116.646 115.700 -0.114 0.000 2.733 79 S HA 0.673 5.140 4.470 -0.004 0.000 0.294 79 S C -1.417 173.104 174.600 -0.132 0.000 1.149 79 S CA -0.462 57.673 58.200 -0.108 0.000 1.034 79 S CB 0.328 63.544 63.200 0.027 0.000 1.015 79 S HN 0.269 nan 8.310 nan 0.000 0.486 80 I N 3.407 123.815 120.570 -0.269 0.000 2.436 80 I HA 0.794 4.961 4.170 -0.004 0.000 0.289 80 I C 0.755 176.705 176.117 -0.279 0.000 1.010 80 I CA -0.639 60.556 61.300 -0.176 0.000 1.098 80 I CB 0.743 38.693 38.000 -0.085 0.000 1.266 80 I HN 1.004 nan 8.210 nan 0.000 0.434 81 S N 3.229 118.885 115.700 -0.074 0.000 2.423 81 S HA 0.747 5.214 4.470 -0.004 0.000 0.317 81 S C 0.325 175.008 174.600 0.137 0.000 1.065 81 S CA 0.024 58.276 58.200 0.086 0.000 1.111 81 S CB 0.332 63.650 63.200 0.197 0.000 0.968 81 S HN 1.052 nan 8.310 nan 0.000 0.474 82 E N 1.275 121.611 120.200 0.227 0.000 2.790 82 E HA 0.792 5.139 4.350 -0.004 0.000 0.256 82 E C 0.075 176.793 176.600 0.197 0.000 1.246 82 E CA -0.122 56.416 56.400 0.229 0.000 1.041 82 E CB -0.288 29.623 29.700 0.352 0.000 1.272 82 E HN 1.173 nan 8.360 nan 0.000 0.603 83 E N -0.413 119.898 120.200 0.185 0.000 2.114 83 E HA 0.535 4.882 4.350 -0.004 0.000 0.266 83 E C 0.074 176.779 176.600 0.175 0.000 0.896 83 E CA -0.458 56.023 56.400 0.135 0.000 0.750 83 E CB 1.001 30.757 29.700 0.093 0.000 1.121 83 E HN 1.125 nan 8.360 nan 0.000 0.413 84 G N 2.004 110.850 108.800 0.076 0.000 3.428 84 G HA2 0.567 4.525 3.960 -0.004 0.000 0.344 84 G HA3 0.567 4.525 3.960 -0.004 0.000 0.344 84 G C -0.834 173.937 174.900 -0.215 0.000 1.256 84 G CA -0.238 44.842 45.100 -0.033 0.000 1.209 84 G HN 0.381 nan 8.290 nan 0.000 0.470 85 F N -0.133 119.822 119.950 0.008 0.000 2.577 85 F HA 0.556 5.080 4.527 -0.004 0.000 0.318 85 F C 0.009 175.725 175.800 -0.140 0.000 1.065 85 F CA -0.915 57.011 58.000 -0.123 0.000 0.929 85 F CB 2.740 41.622 39.000 -0.197 0.000 1.237 85 F HN 0.362 nan 8.300 nan 0.000 0.468 86 H N 0.555 119.507 119.070 -0.197 0.000 2.600 86 H HA 0.528 5.081 4.556 -0.004 0.000 0.357 86 H C -1.771 173.302 175.328 -0.426 0.000 1.106 86 H CA -0.800 55.140 56.048 -0.181 0.000 1.193 86 H CB 1.217 30.933 29.762 -0.076 0.000 1.594 86 H HN 0.438 nan 8.280 nan 0.000 0.526 87 Y N 4.270 124.397 120.300 -0.289 0.000 2.331 87 Y HA 0.365 4.912 4.550 -0.004 0.000 0.334 87 Y C -0.722 175.037 175.900 -0.235 0.000 0.960 87 Y CA -0.815 57.170 58.100 -0.192 0.000 1.130 87 Y CB 1.318 39.627 38.460 -0.252 0.000 1.164 87 Y HN 0.359 nan 8.280 nan 0.000 0.458 88 L N 4.789 126.020 121.223 0.014 0.000 2.294 88 L HA 0.526 4.864 4.340 -0.004 0.000 0.283 88 L C -0.841 175.879 176.870 -0.251 0.000 1.015 88 L CA -0.944 53.807 54.840 -0.148 0.000 0.831 88 L CB 1.209 43.255 42.059 -0.022 0.000 1.217 88 L HN 0.366 nan 8.230 nan 0.000 0.420 89 V N 4.251 123.933 119.914 -0.387 0.000 2.334 89 V HA 0.334 4.451 4.120 -0.004 0.000 0.267 89 V C -0.014 175.902 176.094 -0.297 0.000 1.040 89 V CA -0.142 61.993 62.300 -0.275 0.000 0.866 89 V CB 0.326 31.925 31.823 -0.373 0.000 1.019 89 V HN 0.386 nan 8.190 nan 0.000 0.468 90 F N 1.295 121.316 119.950 0.118 0.000 2.457 90 F HA 0.452 4.976 4.527 -0.004 0.000 0.330 90 F C 0.910 176.943 175.800 0.389 0.000 1.069 90 F CA -0.899 57.208 58.000 0.179 0.000 1.009 90 F CB 0.683 39.761 39.000 0.131 0.000 1.276 90 F HN 0.328 nan 8.300 nan 0.000 0.492 91 D N 1.503 122.288 120.400 0.642 0.000 2.488 91 D HA 0.064 4.702 4.640 -0.004 0.000 0.238 91 D C -0.465 176.058 176.300 0.371 0.000 1.138 91 D CA 0.070 54.407 54.000 0.560 0.000 0.873 91 D CB 0.796 41.844 40.800 0.413 0.000 1.183 91 D HN 0.200 nan 8.370 nan 0.000 0.458 92 L N 3.971 125.362 121.223 0.279 0.000 2.360 92 L HA 0.245 4.583 4.340 -0.004 0.000 0.276 92 L C -0.936 176.005 176.870 0.118 0.000 1.121 92 L CA -0.009 54.936 54.840 0.174 0.000 0.845 92 L CB 0.941 43.064 42.059 0.107 0.000 1.143 92 L HN 0.078 nan 8.230 nan 0.000 0.452 93 V N 4.845 124.819 119.914 0.100 0.000 2.482 93 V HA 0.359 4.477 4.120 -0.004 0.000 0.295 93 V C 0.597 176.724 176.094 0.054 0.000 1.026 93 V CA 0.191 62.534 62.300 0.072 0.000 0.856 93 V CB 1.584 33.448 31.823 0.069 0.000 1.001 93 V HN 0.913 nan 8.190 nan 0.000 0.424 94 T N -0.335 114.245 114.554 0.044 0.000 3.040 94 T HA 0.145 4.492 4.350 -0.004 0.000 0.266 94 T C 1.429 176.148 174.700 0.032 0.000 1.005 94 T CA 0.614 62.735 62.100 0.036 0.000 0.906 94 T CB 0.701 69.587 68.868 0.029 0.000 1.082 94 T HN 0.675 nan 8.240 nan 0.000 0.531 95 G N 0.761 109.581 108.800 0.034 0.000 2.880 95 G HA2 0.506 4.463 3.960 -0.004 0.000 0.209 95 G HA3 0.506 4.463 3.960 -0.004 0.000 0.209 95 G C 0.970 175.891 174.900 0.035 0.000 1.157 95 G CA 0.063 45.183 45.100 0.034 0.000 0.779 95 G HN 1.021 nan 8.290 nan 0.000 0.539 96 G N 0.051 108.871 108.800 0.033 0.000 2.725 96 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.220 96 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.220 96 G C -0.338 174.582 174.900 0.034 0.000 1.357 96 G CA -0.458 44.661 45.100 0.032 0.000 0.866 96 G HN 0.449 nan 8.290 nan 0.000 0.548 97 E N -0.219 120.003 120.200 0.036 0.000 2.392 97 E HA 0.257 4.605 4.350 -0.004 0.000 0.264 97 E C 1.555 178.208 176.600 0.088 0.000 1.024 97 E CA -0.129 56.296 56.400 0.043 0.000 0.903 97 E CB 1.122 30.844 29.700 0.036 0.000 0.963 97 E HN 0.602 nan 8.360 nan 0.000 0.432 98 L N 3.699 124.987 121.223 0.110 0.000 2.012 98 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 98 L C 1.553 178.581 176.870 0.264 0.000 1.073 98 L CA 1.863 56.810 54.840 0.177 0.000 0.748 98 L CB -0.299 41.886 42.059 0.209 0.000 0.891 98 L HN 0.572 nan 8.230 nan 0.000 0.431 99 F N 0.118 120.068 119.950 0.001 0.000 2.234 99 F HA -0.083 4.441 4.527 -0.005 0.000 0.299 99 F C 2.537 178.331 175.800 -0.010 0.000 1.087 99 F CA 0.956 58.951 58.000 -0.008 0.000 1.340 99 F CB -0.625 38.414 39.000 0.065 0.000 1.031 99 F HN 0.207 nan 8.300 nan 0.000 0.500 100 E N -0.373 119.943 120.200 0.193 0.000 2.285 100 E HA -0.159 4.188 4.350 -0.004 0.000 0.194 100 E C 1.590 178.219 176.600 0.049 0.000 0.997 100 E CA 0.906 57.367 56.400 0.102 0.000 0.845 100 E CB -0.238 29.515 29.700 0.089 0.000 0.782 100 E HN 0.423 nan 8.360 nan 0.000 0.491 101 D N 0.430 120.859 120.400 0.048 0.000 2.183 101 D HA -0.004 4.634 4.640 -0.004 0.000 0.205 101 D C 1.992 178.281 176.300 -0.020 0.000 0.962 101 D CA 0.452 54.465 54.000 0.023 0.000 0.849 101 D CB 0.088 40.913 40.800 0.042 0.000 0.978 101 D HN 0.033 nan 8.370 nan 0.000 0.488 102 I N 0.535 121.059 120.570 -0.077 0.000 2.208 102 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 102 I C 2.338 178.319 176.117 -0.227 0.000 1.097 102 I CA 1.116 62.271 61.300 -0.242 0.000 1.363 102 I CB -0.343 37.345 38.000 -0.519 0.000 1.051 102 I HN 0.097 nan 8.210 nan 0.000 0.413 103 V N -1.135 118.686 119.914 -0.156 0.000 2.913 103 V HA -0.038 4.079 4.120 -0.004 0.000 0.260 103 V C 2.068 178.137 176.094 -0.041 0.000 1.098 103 V CA 1.495 63.736 62.300 -0.098 0.000 1.121 103 V CB -1.052 30.741 31.823 -0.050 0.000 0.714 103 V HN 0.354 nan 8.190 nan 0.000 0.487 104 A N -0.188 122.615 122.820 -0.029 0.000 2.308 104 A HA 0.356 4.674 4.320 -0.004 0.000 0.217 104 A C 1.254 178.838 177.584 0.000 0.000 1.216 104 A CA -0.324 51.709 52.037 -0.006 0.000 0.864 104 A CB -0.143 18.859 19.000 0.003 0.000 0.902 104 A HN 0.591 nan 8.150 nan 0.000 0.499 105 R N -1.095 119.406 120.500 0.002 0.000 2.457 105 R HA 0.490 4.828 4.340 -0.004 0.000 0.284 105 R C 1.254 177.571 176.300 0.028 0.000 1.024 105 R CA 0.428 56.543 56.100 0.024 0.000 1.025 105 R CB 0.646 30.981 30.300 0.058 0.000 1.063 105 R HN 0.315 nan 8.270 nan 0.000 0.493 106 E N 1.008 121.204 120.200 -0.007 0.000 2.170 106 E HA -0.020 4.328 4.350 -0.004 0.000 0.191 106 E C 0.220 176.708 176.600 -0.186 0.000 0.981 106 E CA 1.440 57.796 56.400 -0.073 0.000 0.830 106 E CB -0.099 29.555 29.700 -0.077 0.000 0.775 106 E HN 0.614 nan 8.360 nan 0.000 0.470 107 Y N -1.268 118.986 120.300 -0.076 0.000 2.376 107 Y HA 0.724 5.271 4.550 -0.004 0.000 0.340 107 Y C -1.276 174.761 175.900 0.230 0.000 0.965 107 Y CA -1.733 56.336 58.100 -0.050 0.000 1.078 107 Y CB 1.280 39.703 38.460 -0.061 0.000 1.193 107 Y HN 0.348 nan 8.280 nan 0.000 0.452 108 Y N 3.733 124.214 120.300 0.301 0.000 2.307 108 Y HA 0.528 5.078 4.550 -0.001 0.000 0.323 108 Y C -0.166 175.776 175.900 0.071 0.000 1.100 108 Y CA -0.960 57.220 58.100 0.133 0.000 1.140 108 Y CB 1.695 40.190 38.460 0.057 0.000 1.159 108 Y HN 1.026 nan 8.280 nan 0.000 0.436 109 S N 2.430 117.831 115.700 -0.497 0.000 2.715 109 S HA 0.451 4.918 4.470 -0.004 0.000 0.307 109 S C 0.595 174.873 174.600 -0.536 0.000 1.119 109 S CA -0.687 57.267 58.200 -0.409 0.000 0.937 109 S CB 1.881 64.963 63.200 -0.195 0.000 1.150 109 S HN 0.724 nan 8.310 nan 0.000 0.521 110 E N 0.447 120.484 120.200 -0.272 0.000 2.130 110 E HA -0.170 4.178 4.350 -0.004 0.000 0.196 110 E C 2.263 178.728 176.600 -0.225 0.000 0.998 110 E CA 1.355 57.708 56.400 -0.078 0.000 0.806 110 E CB -0.505 29.305 29.700 0.184 0.000 0.738 110 E HN 0.734 nan 8.360 nan 0.000 0.459 111 A N 1.745 124.404 122.820 -0.269 0.000 1.917 111 A HA -0.265 4.052 4.320 -0.004 0.000 0.219 111 A C 1.714 179.138 177.584 -0.267 0.000 1.182 111 A CA 2.001 53.851 52.037 -0.312 0.000 0.633 111 A CB -0.388 18.477 19.000 -0.224 0.000 0.819 111 A HN 0.164 nan 8.150 nan 0.000 0.448 112 D N -0.126 120.121 120.400 -0.254 0.000 2.149 112 D HA 0.020 4.657 4.640 -0.004 0.000 0.201 112 D C 2.237 178.509 176.300 -0.047 0.000 0.972 112 D CA 1.351 55.272 54.000 -0.132 0.000 0.835 112 D CB -0.472 40.238 40.800 -0.150 0.000 0.966 112 D HN 0.446 nan 8.370 nan 0.000 0.476 113 A N 0.837 123.563 122.820 -0.157 0.000 1.933 113 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 113 A C 2.340 179.947 177.584 0.038 0.000 1.175 113 A CA 1.923 53.990 52.037 0.049 0.000 0.628 113 A CB -0.620 18.440 19.000 0.099 0.000 0.814 113 A HN 0.214 nan 8.150 nan 0.000 0.444 114 S N -1.397 114.135 115.700 -0.279 0.000 2.382 114 S HA -0.238 4.230 4.470 -0.004 0.000 0.228 114 S C 2.010 176.507 174.600 -0.171 0.000 1.027 114 S CA 1.572 59.431 58.200 -0.569 0.000 0.991 114 S CB -0.614 61.847 63.200 -1.232 0.000 0.823 114 S HN 0.770 nan 8.310 nan 0.000 0.469 115 H N -0.323 118.632 119.070 -0.192 0.000 2.357 115 H HA -0.074 4.478 4.556 -0.007 0.000 0.301 115 H C 2.245 177.563 175.328 -0.016 0.000 1.082 115 H CA 1.707 57.699 56.048 -0.095 0.000 1.342 115 H CB -0.309 29.403 29.762 -0.084 0.000 1.389 115 H HN 0.528 nan 8.280 nan 0.000 0.511 116 C N 0.496 119.772 119.300 -0.040 0.000 2.413 116 C HA -0.142 4.316 4.460 -0.004 0.000 0.276 116 C C 2.820 177.805 174.990 -0.008 0.000 1.236 116 C CA 0.761 59.760 59.018 -0.031 0.000 1.735 116 C CB -1.111 26.684 27.740 0.093 0.000 2.031 116 C HN 0.547 nan 8.230 nan 0.000 0.474 117 I N 0.530 121.130 120.570 0.050 0.000 2.439 117 I HA -0.174 3.993 4.170 -0.004 0.000 0.251 117 I C 2.636 178.782 176.117 0.048 0.000 1.139 117 I CA 1.302 62.651 61.300 0.081 0.000 1.438 117 I CB -0.599 37.502 38.000 0.169 0.000 1.085 117 I HN 0.400 nan 8.210 nan 0.000 0.427 118 Q N -0.058 119.751 119.800 0.016 0.000 2.061 118 Q HA -0.293 4.045 4.340 -0.004 0.000 0.204 118 Q C 2.167 178.164 176.000 -0.006 0.000 0.984 118 Q CA 2.006 57.815 55.803 0.010 0.000 0.846 118 Q CB -0.093 28.642 28.738 -0.006 0.000 0.902 118 Q HN 0.603 nan 8.270 nan 0.000 0.421 119 Q N -0.159 119.601 119.800 -0.066 0.000 2.119 119 Q HA -0.121 4.217 4.340 -0.004 0.000 0.201 119 Q C 2.117 178.121 176.000 0.007 0.000 0.972 119 Q CA 1.259 57.040 55.803 -0.037 0.000 0.847 119 Q CB -0.017 28.655 28.738 -0.110 0.000 0.903 119 Q HN 0.457 nan 8.270 nan 0.000 0.433 120 I N 0.516 121.083 120.570 -0.005 0.000 2.226 120 I HA -0.284 3.884 4.170 -0.004 0.000 0.245 120 I C 2.076 178.182 176.117 -0.020 0.000 1.100 120 I CA 1.097 62.391 61.300 -0.010 0.000 1.374 120 I CB -0.169 37.830 38.000 -0.002 0.000 1.057 120 I HN 0.180 nan 8.210 nan 0.000 0.413 121 L N 0.189 121.414 121.223 0.003 0.000 2.201 121 L HA -0.166 4.171 4.340 -0.004 0.000 0.212 121 L C 2.582 179.445 176.870 -0.012 0.000 1.105 121 L CA 1.093 55.936 54.840 0.005 0.000 0.775 121 L CB -0.501 41.585 42.059 0.046 0.000 0.913 121 L HN 0.285 nan 8.230 nan 0.000 0.440 122 E N 0.181 120.383 120.200 0.003 0.000 2.072 122 E HA -0.175 4.173 4.350 -0.004 0.000 0.190 122 E C 2.325 178.764 176.600 -0.268 0.000 0.982 122 E CA 1.212 57.602 56.400 -0.017 0.000 0.803 122 E CB -0.111 29.677 29.700 0.147 0.000 0.755 122 E HN 0.482 nan 8.360 nan 0.000 0.453 123 A N 1.457 124.157 122.820 -0.201 0.000 1.883 123 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 123 A C 2.612 180.111 177.584 -0.142 0.000 1.186 123 A CA 1.476 53.385 52.037 -0.213 0.000 0.624 123 A CB -0.789 18.205 19.000 -0.010 0.000 0.822 123 A HN 0.114 nan 8.150 nan 0.000 0.444 124 V N -0.359 119.463 119.914 -0.153 0.000 2.358 124 V HA -0.225 3.892 4.120 -0.004 0.000 0.246 124 V C 2.499 178.349 176.094 -0.407 0.000 1.047 124 V CA 1.915 64.042 62.300 -0.287 0.000 1.035 124 V CB -0.794 30.867 31.823 -0.271 0.000 0.658 124 V HN 0.601 nan 8.190 nan 0.000 0.452 125 L N -0.274 120.829 121.223 -0.200 0.000 2.012 125 L HA -0.246 4.092 4.340 -0.004 0.000 0.210 125 L C 2.526 179.373 176.870 -0.038 0.000 1.073 125 L CA 2.325 57.120 54.840 -0.075 0.000 0.748 125 L CB -0.923 41.148 42.059 0.019 0.000 0.891 125 L HN 0.464 nan 8.230 nan 0.000 0.431 126 H N -1.024 117.942 119.070 -0.174 0.000 2.321 126 H HA -0.207 4.346 4.556 -0.005 0.000 0.300 126 H C 2.291 177.593 175.328 -0.043 0.000 1.087 126 H CA 2.206 58.176 56.048 -0.129 0.000 1.319 126 H CB -0.119 29.479 29.762 -0.273 0.000 1.379 126 H HN 0.521 nan 8.280 nan 0.000 0.501 127 C N 0.355 119.626 119.300 -0.048 0.000 2.385 127 C HA -0.171 4.286 4.460 -0.004 0.000 0.275 127 C C 2.618 177.652 174.990 0.074 0.000 1.207 127 C CA 1.327 60.360 59.018 0.025 0.000 1.760 127 C CB -1.549 26.298 27.740 0.179 0.000 2.051 127 C HN 0.691 nan 8.230 nan 0.000 0.467 128 H N -0.257 118.805 119.070 -0.013 0.000 2.387 128 H HA -0.161 4.392 4.556 -0.005 0.000 0.299 128 H C 2.420 177.718 175.328 -0.051 0.000 1.090 128 H CA 1.211 57.253 56.048 -0.010 0.000 1.332 128 H CB -0.139 29.638 29.762 0.025 0.000 1.386 128 H HN 0.631 nan 8.280 nan 0.000 0.516 129 Q N -0.089 119.729 119.800 0.031 0.000 2.170 129 Q HA -0.095 4.242 4.340 -0.004 0.000 0.203 129 Q C 1.502 177.448 176.000 -0.090 0.000 0.976 129 Q CA 0.786 56.563 55.803 -0.044 0.000 0.858 129 Q CB 0.211 28.903 28.738 -0.075 0.000 0.907 129 Q HN 0.428 nan 8.270 nan 0.000 0.433 130 M N -1.076 118.432 119.600 -0.153 0.000 2.563 130 M HA 0.164 4.641 4.480 -0.004 0.000 0.231 130 M C 0.767 177.024 176.300 -0.071 0.000 1.136 130 M CA 0.586 55.798 55.300 -0.146 0.000 1.026 130 M CB 0.074 32.535 32.600 -0.232 0.000 1.597 130 M HN 0.348 nan 8.290 nan 0.000 0.495 131 G N 1.187 109.966 108.800 -0.035 0.000 2.160 131 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.244 131 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.244 131 G C -0.183 174.705 174.900 -0.020 0.000 1.022 131 G CA 0.002 45.085 45.100 -0.028 0.000 0.741 131 G HN 0.354 nan 8.290 nan 0.000 0.508 132 V N 0.077 120.013 119.914 0.036 0.000 2.495 132 V HA 0.664 4.781 4.120 -0.004 0.000 0.298 132 V C 0.257 176.460 176.094 0.183 0.000 1.031 132 V CA -0.883 61.463 62.300 0.076 0.000 0.871 132 V CB 2.107 33.994 31.823 0.107 0.000 0.988 132 V HN 0.300 nan 8.190 nan 0.000 0.432 133 V N 4.003 123.979 119.914 0.104 0.000 2.409 133 V HA 0.309 4.426 4.120 -0.004 0.000 0.291 133 V C 1.022 177.209 176.094 0.154 0.000 1.020 133 V CA -0.408 61.990 62.300 0.163 0.000 0.848 133 V CB 1.143 32.988 31.823 0.036 0.000 0.990 133 V HN 0.981 nan 8.190 nan 0.000 0.430 134 H N 5.370 124.502 119.070 0.104 0.000 2.321 134 H HA -0.053 4.501 4.556 -0.003 0.000 0.300 134 H C 1.512 176.803 175.328 -0.061 0.000 1.087 134 H CA 2.174 58.190 56.048 -0.053 0.000 1.319 134 H CB 0.359 30.010 29.762 -0.185 0.000 1.379 134 H HN 0.725 nan 8.280 nan 0.000 0.501 135 R N -0.642 119.975 120.500 0.196 0.000 3.977 135 R HA -0.210 4.127 4.340 -0.004 0.000 0.428 135 R C -0.407 175.972 176.300 0.132 0.000 1.079 135 R CA 1.279 57.458 56.100 0.130 0.000 1.269 135 R CB -1.678 28.666 30.300 0.073 0.000 1.856 135 R HN 0.359 nan 8.270 nan 0.000 0.551 136 D N 0.228 120.790 120.400 0.270 0.000 3.078 136 D HA 0.246 4.883 4.640 -0.004 0.000 0.363 136 D C -0.670 175.639 176.300 0.015 0.000 1.391 136 D CA -0.248 53.833 54.000 0.135 0.000 0.754 136 D CB 0.382 41.220 40.800 0.063 0.000 1.238 136 D HN 0.086 nan 8.370 nan 0.000 0.500 137 L N 2.175 123.314 121.223 -0.141 0.000 2.500 137 L HA 0.234 4.572 4.340 -0.004 0.000 0.272 137 L C 0.575 177.219 176.870 -0.375 0.000 1.149 137 L CA 0.609 55.240 54.840 -0.349 0.000 0.897 137 L CB 0.097 41.998 42.059 -0.265 0.000 1.178 137 L HN 0.174 nan 8.230 nan 0.000 0.473 138 K N 2.617 122.735 120.400 -0.471 0.000 2.555 138 K HA 0.481 4.798 4.320 -0.004 0.000 0.279 138 K C -2.762 173.536 176.600 -0.503 0.000 0.986 138 K CA -1.651 54.183 56.287 -0.755 0.000 0.880 138 K CB 1.488 33.519 32.500 -0.782 0.000 1.474 138 K HN -0.126 nan 8.250 nan 0.000 0.433 139 P HA -0.172 nan 4.420 nan 0.000 0.216 139 P C 0.293 177.367 177.300 -0.376 0.000 1.150 139 P CA 1.445 64.155 63.100 -0.650 0.000 0.843 139 P CB 0.143 31.309 31.700 -0.889 0.000 0.787 140 E N -1.172 118.878 120.200 -0.250 0.000 2.338 140 E HA -0.091 4.256 4.350 -0.004 0.000 0.197 140 E C 1.091 177.613 176.600 -0.130 0.000 1.007 140 E CA 0.694 57.006 56.400 -0.147 0.000 0.849 140 E CB -0.690 28.950 29.700 -0.099 0.000 0.774 140 E HN 0.270 nan 8.360 nan 0.000 0.506 141 N N -0.053 118.547 118.700 -0.168 0.000 2.270 141 N HA 0.087 4.824 4.740 -0.004 0.000 0.198 141 N C -0.584 174.848 175.510 -0.130 0.000 1.117 141 N CA 0.202 53.170 53.050 -0.137 0.000 0.845 141 N CB 0.514 38.908 38.487 -0.155 0.000 0.980 141 N HN 0.144 nan 8.380 nan 0.000 0.486 142 L N 1.571 122.715 121.223 -0.133 0.000 2.277 142 L HA 0.464 4.801 4.340 -0.004 0.000 0.284 142 L C -0.397 176.452 176.870 -0.035 0.000 1.028 142 L CA -0.306 54.484 54.840 -0.083 0.000 0.835 142 L CB 1.020 43.023 42.059 -0.093 0.000 1.215 142 L HN -0.230 nan 8.230 nan 0.000 0.425 143 L N 3.700 124.918 121.223 -0.009 0.000 2.333 143 L HA 0.597 4.934 4.340 -0.004 0.000 0.269 143 L C -0.416 176.472 176.870 0.029 0.000 1.010 143 L CA -0.815 54.031 54.840 0.011 0.000 0.818 143 L CB 2.409 44.472 42.059 0.007 0.000 1.306 143 L HN 0.425 nan 8.230 nan 0.000 0.430 144 L N 1.043 122.289 121.223 0.037 0.000 2.307 144 L HA 0.390 4.727 4.340 -0.004 0.000 0.282 144 L C 1.196 178.091 176.870 0.040 0.000 1.051 144 L CA -0.140 54.725 54.840 0.042 0.000 0.804 144 L CB 1.736 43.824 42.059 0.048 0.000 1.197 144 L HN 0.840 nan 8.230 nan 0.000 0.431 145 A N 2.263 125.108 122.820 0.041 0.000 1.940 145 A HA -0.072 4.245 4.320 -0.004 0.000 0.219 145 A C 1.027 178.634 177.584 0.038 0.000 1.176 145 A CA 1.826 53.888 52.037 0.043 0.000 0.631 145 A CB -0.284 18.739 19.000 0.040 0.000 0.814 145 A HN 0.784 nan 8.150 nan 0.000 0.446 146 S N -3.717 112.004 115.700 0.035 0.000 2.752 146 S HA 0.505 4.973 4.470 -0.004 0.000 0.284 146 S C -0.125 174.492 174.600 0.029 0.000 1.189 146 S CA -0.670 57.548 58.200 0.029 0.000 0.835 146 S CB 0.845 64.059 63.200 0.024 0.000 1.192 146 S HN 0.030 nan 8.310 nan 0.000 0.506 147 K N -0.007 120.408 120.400 0.024 0.000 2.487 147 K HA 0.236 4.554 4.320 -0.004 0.000 0.192 147 K C 0.102 176.715 176.600 0.022 0.000 1.027 147 K CA 0.088 56.389 56.287 0.023 0.000 1.054 147 K CB -0.822 31.689 32.500 0.019 0.000 0.824 147 K HN 0.579 nan 8.250 nan 0.000 0.510 148 C N 2.656 121.969 119.300 0.021 0.000 2.652 148 C HA 0.280 4.737 4.460 -0.004 0.000 0.412 148 C C 1.057 176.063 174.990 0.025 0.000 1.294 148 C CA -0.925 58.105 59.018 0.019 0.000 2.127 148 C CB 0.181 27.931 27.740 0.017 0.000 2.691 148 C HN 0.436 nan 8.230 nan 0.000 0.615 149 K N 1.099 121.512 120.400 0.021 0.000 2.368 149 K HA 0.459 4.777 4.320 -0.004 0.000 0.282 149 K C 1.188 177.806 176.600 0.031 0.000 1.035 149 K CA 0.437 56.738 56.287 0.025 0.000 0.973 149 K CB -0.509 31.999 32.500 0.013 0.000 0.957 149 K HN 2.204 nan 8.250 nan 0.000 0.474 150 G N -0.021 108.810 108.800 0.050 0.000 2.136 150 G HA2 0.140 4.097 3.960 -0.004 0.000 0.242 150 G HA3 0.140 4.097 3.960 -0.004 0.000 0.242 150 G C 0.502 175.451 174.900 0.081 0.000 0.989 150 G CA 0.605 45.749 45.100 0.073 0.000 0.682 150 G HN 2.062 nan 8.290 nan 0.000 0.522 151 A N 0.036 122.895 122.820 0.064 0.000 2.511 151 A HA 0.742 5.059 4.320 -0.004 0.000 0.242 151 A C 1.213 178.832 177.584 0.059 0.000 1.069 151 A CA 0.993 53.062 52.037 0.053 0.000 0.763 151 A CB 0.290 19.317 19.000 0.044 0.000 1.001 151 A HN 2.177 nan 8.150 nan 0.000 0.498 152 A N 2.376 125.222 122.820 0.044 0.000 2.531 152 A HA 0.436 4.754 4.320 -0.004 0.000 0.236 152 A C 0.408 178.007 177.584 0.025 0.000 1.062 152 A CA -0.159 51.894 52.037 0.026 0.000 0.760 152 A CB -0.162 18.849 19.000 0.018 0.000 0.995 152 A HN 1.122 nan 8.150 nan 0.000 0.501 153 V N 3.389 123.306 119.914 0.005 0.000 2.614 153 V HA 0.199 4.316 4.120 -0.004 0.000 0.291 153 V C 0.500 176.613 176.094 0.031 0.000 1.049 153 V CA 0.314 62.624 62.300 0.016 0.000 1.038 153 V CB 0.707 32.530 31.823 0.001 0.000 0.980 153 V HN 0.846 nan 8.190 nan 0.000 0.481 154 K N 4.009 124.433 120.400 0.039 0.000 2.397 154 K HA 0.497 4.815 4.320 -0.004 0.000 0.253 154 K C -1.252 175.380 176.600 0.052 0.000 0.932 154 K CA -0.999 55.325 56.287 0.061 0.000 0.795 154 K CB 2.355 34.897 32.500 0.070 0.000 1.159 154 K HN 0.387 nan 8.250 nan 0.000 0.424 155 L N 2.710 123.983 121.223 0.084 0.000 2.331 155 L HA 0.467 4.805 4.340 -0.004 0.000 0.278 155 L C -0.577 176.394 176.870 0.169 0.000 1.106 155 L CA 0.406 55.288 54.840 0.069 0.000 0.824 155 L CB 0.841 42.953 42.059 0.088 0.000 1.142 155 L HN 0.831 nan 8.230 nan 0.000 0.443 156 A N 3.283 126.149 122.820 0.078 0.000 2.437 156 A HA 0.639 4.956 4.320 -0.004 0.000 0.292 156 A C -0.575 177.033 177.584 0.041 0.000 1.173 156 A CA -0.356 51.727 52.037 0.077 0.000 0.785 156 A CB 0.717 19.693 19.000 -0.039 0.000 1.351 156 A HN 0.755 nan 8.150 nan 0.000 0.431 157 D N -1.391 119.018 120.400 0.016 0.000 3.908 157 D HA -0.153 4.484 4.640 -0.004 0.000 0.237 157 D C -0.861 175.304 176.300 -0.225 0.000 1.091 157 D CA 0.687 54.661 54.000 -0.044 0.000 1.147 157 D CB -1.102 39.654 40.800 -0.072 0.000 0.857 157 D HN 0.409 nan 8.370 nan 0.000 0.410 158 F N 0.939 120.800 119.950 -0.147 0.000 2.798 158 F HA 0.359 4.883 4.527 -0.005 0.000 0.291 158 F C 2.169 177.869 175.800 -0.167 0.000 1.174 158 F CA 0.192 58.042 58.000 -0.250 0.000 1.392 158 F CB 0.442 39.374 39.000 -0.113 0.000 0.966 158 F HN 0.377 nan 8.300 nan 0.000 0.509 159 G N -0.006 108.770 108.800 -0.040 0.000 2.432 159 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.219 159 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.219 159 G C 1.421 176.290 174.900 -0.050 0.000 1.135 159 G CA 0.562 45.652 45.100 -0.017 0.000 0.767 159 G HN 0.420 nan 8.290 nan 0.000 0.550 160 L N 0.558 121.713 121.223 -0.113 0.000 2.640 160 L HA 0.411 4.749 4.340 -0.004 0.000 0.230 160 L C 1.542 178.344 176.870 -0.114 0.000 1.123 160 L CA -0.508 54.276 54.840 -0.094 0.000 0.900 160 L CB 0.153 42.168 42.059 -0.074 0.000 1.146 160 L HN 0.177 nan 8.230 nan 0.000 0.484 161 A N 1.670 124.405 122.820 -0.142 0.000 2.466 161 A HA 0.468 4.786 4.320 -0.004 0.000 0.238 161 A C -0.002 177.541 177.584 -0.069 0.000 1.074 161 A CA 0.054 52.044 52.037 -0.078 0.000 0.774 161 A CB 0.043 19.095 19.000 0.087 0.000 1.015 161 A HN 0.347 nan 8.150 nan 0.000 0.498 162 I N -1.965 118.540 120.570 -0.109 0.000 2.934 162 I HA 0.665 4.833 4.170 -0.004 0.000 0.306 162 I C -0.598 175.399 176.117 -0.200 0.000 1.110 162 I CA -0.945 60.225 61.300 -0.216 0.000 1.019 162 I CB 2.172 39.891 38.000 -0.468 0.000 1.227 162 I HN 0.590 nan 8.210 nan 0.000 0.434 163 E N 2.754 122.827 120.200 -0.212 0.000 2.197 163 E HA 0.522 4.870 4.350 -0.004 0.000 0.281 163 E C -0.706 175.757 176.600 -0.228 0.000 0.995 163 E CA -0.831 55.472 56.400 -0.161 0.000 0.808 163 E CB 2.250 31.891 29.700 -0.098 0.000 1.093 163 E HN 0.556 nan 8.360 nan 0.000 0.394 164 V N 0.205 120.018 119.914 -0.168 0.000 2.881 164 V HA 0.423 4.541 4.120 -0.004 0.000 0.316 164 V C -0.536 175.535 176.094 -0.039 0.000 1.070 164 V CA -1.141 61.094 62.300 -0.109 0.000 0.976 164 V CB 1.877 33.637 31.823 -0.105 0.000 1.038 164 V HN 0.485 nan 8.190 nan 0.000 0.446 165 Q N 2.103 121.905 119.800 0.002 0.000 2.368 165 Q HA 0.486 4.823 4.340 -0.004 0.000 0.256 165 Q C 0.890 176.892 176.000 0.002 0.000 0.980 165 Q CA 0.598 56.401 55.803 0.001 0.000 0.887 165 Q CB 0.828 29.572 28.738 0.011 0.000 1.221 165 Q HN 1.472 nan 8.270 nan 0.000 0.458 166 G N 4.288 113.084 108.800 -0.007 0.000 2.672 166 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.324 166 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.324 166 G C 0.105 175.001 174.900 -0.007 0.000 1.286 166 G CA 0.469 45.565 45.100 -0.006 0.000 1.004 166 G HN 0.688 nan 8.290 nan 0.000 0.548 167 D N 1.294 121.695 120.400 0.001 0.000 2.427 167 D HA 0.188 4.825 4.640 -0.004 0.000 0.224 167 D C 1.030 177.338 176.300 0.015 0.000 1.157 167 D CA 0.189 54.191 54.000 0.004 0.000 0.828 167 D CB 0.488 41.294 40.800 0.010 0.000 0.974 167 D HN 0.425 nan 8.370 nan 0.000 0.498 168 Q N 2.004 121.816 119.800 0.020 0.000 2.271 168 Q HA -0.005 4.333 4.340 -0.004 0.000 0.273 168 Q C -0.352 175.683 176.000 0.059 0.000 1.051 168 Q CA 0.464 56.284 55.803 0.029 0.000 0.901 168 Q CB 0.402 29.160 28.738 0.034 0.000 1.174 168 Q HN 0.108 nan 8.270 nan 0.000 0.385 169 Q N 1.978 121.790 119.800 0.019 0.000 2.257 169 Q HA 0.862 5.200 4.340 -0.004 0.000 0.262 169 Q C -1.154 174.740 176.000 -0.175 0.000 0.997 169 Q CA -0.819 54.981 55.803 -0.005 0.000 0.873 169 Q CB 2.012 30.754 28.738 0.007 0.000 1.312 169 Q HN 0.745 nan 8.270 nan 0.000 0.450 170 A N 0.997 123.526 122.820 -0.484 0.000 2.586 170 A HA 0.380 4.697 4.320 -0.004 0.000 0.290 170 A C -2.252 174.759 177.584 -0.956 0.000 1.086 170 A CA -0.769 50.791 52.037 -0.794 0.000 0.665 170 A CB 0.945 19.263 19.000 -1.137 0.000 1.279 170 A HN 0.824 nan 8.150 nan 0.000 0.423 171 W N 2.644 123.475 121.300 -0.780 0.000 2.433 171 W HA 0.452 5.109 4.660 -0.005 0.000 0.331 171 W C -1.393 174.802 176.519 -0.541 0.000 1.110 171 W CA -0.292 56.746 57.345 -0.512 0.000 1.450 171 W CB 0.304 29.616 29.460 -0.246 0.000 1.348 171 W HN 0.585 nan 8.180 nan 0.000 0.415 172 F N 3.771 123.250 119.950 -0.785 0.000 2.727 172 F HA 0.292 4.816 4.527 -0.005 0.000 0.302 172 F C 1.458 176.833 175.800 -0.708 0.000 1.097 172 F CA 0.917 58.542 58.000 -0.624 0.000 1.330 172 F CB 0.125 38.821 39.000 -0.507 0.000 1.084 172 F HN 0.490 nan 8.300 nan 0.000 0.578 173 G N 0.067 108.109 108.800 -1.264 0.000 2.479 173 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.686 173 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.686 173 G C -0.949 173.511 174.900 -0.733 0.000 1.295 173 G CA -1.423 43.022 45.100 -1.092 0.000 0.922 173 G HN -0.094 nan 8.290 nan 0.000 0.582 174 F N 0.930 120.718 119.950 -0.270 0.000 2.429 174 F HA 0.589 5.114 4.527 -0.004 0.000 0.348 174 F C 1.080 176.838 175.800 -0.069 0.000 1.109 174 F CA 1.366 59.318 58.000 -0.080 0.000 1.232 174 F CB 1.723 40.745 39.000 0.037 0.000 1.157 174 F HN 1.252 nan 8.300 nan 0.000 0.564 175 A N 2.148 125.033 122.820 0.109 0.000 2.573 175 A HA 0.687 5.004 4.320 -0.004 0.000 0.299 175 A C -0.441 177.182 177.584 0.064 0.000 1.060 175 A CA -0.034 52.045 52.037 0.071 0.000 0.736 175 A CB 0.878 19.895 19.000 0.028 0.000 1.280 175 A HN 1.630 nan 8.150 nan 0.000 0.401 176 G N -0.155 108.694 108.800 0.080 0.000 2.371 176 G HA2 0.497 4.454 3.960 -0.004 0.000 0.663 176 G HA3 0.497 4.454 3.960 -0.004 0.000 0.663 176 G C -0.571 174.414 174.900 0.141 0.000 1.311 176 G CA -0.182 44.975 45.100 0.095 0.000 0.985 176 G HN 1.436 nan 8.290 nan 0.000 0.566 177 T N 2.805 117.472 114.554 0.188 0.000 2.799 177 T HA 0.544 4.891 4.350 -0.004 0.000 0.286 177 T C -1.100 173.812 174.700 0.353 0.000 0.973 177 T CA -0.606 61.649 62.100 0.259 0.000 1.035 177 T CB 1.859 70.882 68.868 0.259 0.000 0.932 177 T HN 0.319 nan 8.240 nan 0.000 0.469 178 P HA -0.196 nan 4.420 nan 0.000 0.218 178 P C 1.770 179.281 177.300 0.353 0.000 1.165 178 P CA 1.298 64.637 63.100 0.398 0.000 0.922 178 P CB -0.119 31.770 31.700 0.315 0.000 0.794 179 G N -2.460 106.495 108.800 0.259 0.000 2.501 179 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.220 179 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.220 179 G C 0.649 175.490 174.900 -0.098 0.000 1.114 179 G CA 0.614 45.756 45.100 0.070 0.000 0.757 179 G HN 0.325 nan 8.290 nan 0.000 0.559 180 Y N -0.369 120.108 120.300 0.295 0.000 2.467 180 Y HA 0.445 4.992 4.550 -0.005 0.000 0.250 180 Y C 1.164 177.226 175.900 0.271 0.000 1.155 180 Y CA -0.786 57.496 58.100 0.303 0.000 1.249 180 Y CB 0.224 38.811 38.460 0.211 0.000 1.146 180 Y HN -0.053 nan 8.280 nan 0.000 0.524 181 L N 1.190 122.552 121.223 0.232 0.000 2.417 181 L HA 0.190 4.527 4.340 -0.004 0.000 0.268 181 L C 0.725 177.408 176.870 -0.313 0.000 1.158 181 L CA -0.394 54.440 54.840 -0.011 0.000 0.819 181 L CB 0.813 42.820 42.059 -0.088 0.000 1.112 181 L HN 0.153 nan 8.230 nan 0.000 0.458 182 S N 1.750 117.135 115.700 -0.525 0.000 2.646 182 S HA 0.392 4.860 4.470 -0.004 0.000 0.276 182 S C -2.043 172.056 174.600 -0.835 0.000 1.222 182 S CA -1.365 56.210 58.200 -1.042 0.000 1.014 182 S CB 1.557 64.370 63.200 -0.645 0.000 0.991 182 S HN 0.365 nan 8.310 nan 0.000 0.533 183 P HA -0.178 nan 4.420 nan 0.000 0.215 183 P C 1.623 178.697 177.300 -0.376 0.000 1.153 183 P CA 1.368 64.117 63.100 -0.585 0.000 0.853 183 P CB -0.043 31.338 31.700 -0.531 0.000 0.788 184 E N -0.187 119.818 120.200 -0.326 0.000 2.150 184 E HA -0.091 4.256 4.350 -0.004 0.000 0.193 184 E C 1.828 178.317 176.600 -0.185 0.000 0.985 184 E CA 1.219 57.506 56.400 -0.189 0.000 0.814 184 E CB -1.321 28.334 29.700 -0.074 0.000 0.752 184 E HN 0.095 nan 8.360 nan 0.000 0.466 185 V N 1.907 121.636 119.914 -0.309 0.000 2.358 185 V HA -0.212 3.905 4.120 -0.004 0.000 0.246 185 V C 2.671 178.555 176.094 -0.349 0.000 1.047 185 V CA 1.424 63.514 62.300 -0.350 0.000 1.035 185 V CB -0.545 30.919 31.823 -0.599 0.000 0.658 185 V HN 0.184 nan 8.190 nan 0.000 0.452 186 L N -0.457 120.595 121.223 -0.285 0.000 2.191 186 L HA -0.097 4.241 4.340 -0.004 0.000 0.212 186 L C 2.389 179.192 176.870 -0.112 0.000 1.103 186 L CA 1.327 56.075 54.840 -0.152 0.000 0.769 186 L CB -0.471 41.426 42.059 -0.269 0.000 0.908 186 L HN 0.227 nan 8.230 nan 0.000 0.438 187 R N -0.526 119.857 120.500 -0.195 0.000 2.320 187 R HA 0.011 4.348 4.340 -0.004 0.000 0.211 187 R C 0.339 176.447 176.300 -0.321 0.000 0.931 187 R CA -0.098 55.886 56.100 -0.194 0.000 1.071 187 R CB 0.240 30.437 30.300 -0.171 0.000 1.025 187 R HN -0.038 nan 8.270 nan 0.000 0.495 188 K N 0.968 121.058 120.400 -0.517 0.000 3.035 188 K HA -0.182 4.135 4.320 -0.004 0.000 0.262 188 K C -0.506 175.465 176.600 -1.047 0.000 1.024 188 K CA 1.386 56.920 56.287 -1.255 0.000 0.748 188 K CB -1.880 30.023 32.500 -0.994 0.000 1.247 188 K HN 0.593 nan 8.250 nan 0.000 0.482 189 E N -0.498 119.420 120.200 -0.471 0.000 2.250 189 E HA 0.670 5.018 4.350 -0.004 0.000 0.265 189 E C 0.544 177.199 176.600 0.092 0.000 1.033 189 E CA -0.222 56.059 56.400 -0.198 0.000 0.888 189 E CB 1.245 30.878 29.700 -0.112 0.000 1.151 189 E HN 0.454 nan 8.360 nan 0.000 0.412 190 A N 1.677 124.526 122.820 0.048 0.000 2.567 190 A HA 0.223 4.540 4.320 -0.004 0.000 0.240 190 A C -0.858 176.815 177.584 0.148 0.000 1.053 190 A CA 0.576 52.642 52.037 0.048 0.000 0.755 190 A CB -0.544 18.426 19.000 -0.051 0.000 0.978 190 A HN 0.570 nan 8.150 nan 0.000 0.507 191 Y N -0.507 119.832 120.300 0.064 0.000 2.677 191 Y HA 0.836 5.383 4.550 -0.005 0.000 0.334 191 Y C 0.341 176.353 175.900 0.187 0.000 1.154 191 Y CA -0.493 57.667 58.100 0.099 0.000 1.070 191 Y CB 0.703 39.220 38.460 0.096 0.000 1.294 191 Y HN 1.014 nan 8.280 nan 0.000 0.475 192 G N 0.682 109.668 108.800 0.310 0.000 3.046 192 G HA2 0.154 4.111 3.960 -0.004 0.000 0.137 192 G HA3 0.154 4.111 3.960 -0.004 0.000 0.137 192 G C -0.200 174.790 174.900 0.150 0.000 1.207 192 G CA -0.604 44.614 45.100 0.197 0.000 1.218 192 G HN 0.526 nan 8.290 nan 0.000 0.625 193 K N 0.971 121.341 120.400 -0.050 0.000 2.074 193 K HA -0.069 4.249 4.320 -0.004 0.000 0.209 193 K C -0.746 175.838 176.600 -0.028 0.000 1.048 193 K CA 2.025 58.127 56.287 -0.309 0.000 0.926 193 K CB -0.606 31.518 32.500 -0.625 0.000 0.713 193 K HN 0.135 nan 8.250 nan 0.000 0.444 194 P HA -0.167 nan 4.420 nan 0.000 0.222 194 P C 1.310 178.741 177.300 0.219 0.000 1.142 194 P CA 1.030 64.230 63.100 0.166 0.000 0.788 194 P CB -0.138 31.651 31.700 0.149 0.000 0.767 195 V N -3.413 116.620 119.914 0.199 0.000 2.667 195 V HA -0.158 3.960 4.120 -0.004 0.000 0.252 195 V C 1.657 177.893 176.094 0.237 0.000 1.065 195 V CA 1.935 64.338 62.300 0.171 0.000 1.083 195 V CB -1.211 30.648 31.823 0.061 0.000 0.692 195 V HN -0.021 nan 8.190 nan 0.000 0.468 196 D N 0.733 121.289 120.400 0.260 0.000 2.183 196 D HA 0.002 4.639 4.640 -0.004 0.000 0.203 196 D C 2.128 178.559 176.300 0.219 0.000 0.969 196 D CA 1.186 55.333 54.000 0.245 0.000 0.842 196 D CB -0.010 40.983 40.800 0.321 0.000 0.957 196 D HN 0.426 nan 8.370 nan 0.000 0.484 197 I N 0.226 120.949 120.570 0.256 0.000 2.353 197 I HA -0.171 3.996 4.170 -0.004 0.000 0.248 197 I C 2.324 178.562 176.117 0.201 0.000 1.119 197 I CA 0.482 61.904 61.300 0.203 0.000 1.417 197 I CB -1.115 37.008 38.000 0.206 0.000 1.078 197 I HN 0.244 nan 8.210 nan 0.000 0.421 198 W N 2.625 123.984 121.300 0.099 0.000 2.333 198 W HA -0.262 4.396 4.660 -0.002 0.000 0.316 198 W C 2.548 179.137 176.519 0.116 0.000 1.215 198 W CA 2.556 59.956 57.345 0.092 0.000 1.278 198 W CB -0.291 29.210 29.460 0.069 0.000 1.154 198 W HN 0.156 nan 8.180 nan 0.000 0.486 199 A N 0.284 123.332 122.820 0.380 0.000 1.883 199 A HA -0.259 4.059 4.320 -0.004 0.000 0.217 199 A C 2.165 179.862 177.584 0.188 0.000 1.186 199 A CA 2.098 54.334 52.037 0.332 0.000 0.624 199 A CB -1.562 17.605 19.000 0.278 0.000 0.822 199 A HN 0.381 nan 8.150 nan 0.000 0.444 200 C N -0.941 118.427 119.300 0.113 0.000 2.403 200 C HA -0.061 4.396 4.460 -0.004 0.000 0.277 200 C C 2.940 177.950 174.990 0.032 0.000 1.248 200 C CA 0.695 59.753 59.018 0.067 0.000 1.762 200 C CB -1.689 26.084 27.740 0.054 0.000 2.014 200 C HN 0.729 nan 8.230 nan 0.000 0.486 201 G N -0.014 108.754 108.800 -0.052 0.000 2.408 201 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.217 201 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.217 201 G C 1.643 176.454 174.900 -0.149 0.000 1.150 201 G CA 1.251 46.253 45.100 -0.163 0.000 0.776 201 G HN 0.413 nan 8.290 nan 0.000 0.542 202 V N 1.144 120.982 119.914 -0.126 0.000 2.270 202 V HA -0.125 3.992 4.120 -0.004 0.000 0.245 202 V C 2.774 178.947 176.094 0.130 0.000 1.043 202 V CA 1.505 63.778 62.300 -0.045 0.000 1.014 202 V CB -0.467 31.385 31.823 0.049 0.000 0.645 202 V HN 0.371 nan 8.190 nan 0.000 0.447 203 I N -0.297 120.413 120.570 0.233 0.000 2.151 203 I HA -0.301 3.866 4.170 -0.004 0.000 0.243 203 I C 2.419 178.663 176.117 0.211 0.000 1.080 203 I CA 1.627 63.091 61.300 0.274 0.000 1.339 203 I CB -0.466 37.657 38.000 0.204 0.000 1.039 203 I HN 0.306 nan 8.210 nan 0.000 0.409 204 L N -0.108 121.196 121.223 0.134 0.000 2.131 204 L HA -0.267 4.070 4.340 -0.004 0.000 0.210 204 L C 2.371 179.290 176.870 0.082 0.000 1.092 204 L CA 1.829 56.728 54.840 0.099 0.000 0.759 204 L CB -0.905 41.179 42.059 0.041 0.000 0.903 204 L HN 0.265 nan 8.230 nan 0.000 0.435 205 Y N -0.441 119.841 120.300 -0.029 0.000 2.200 205 Y HA -0.208 4.340 4.550 -0.004 0.000 0.290 205 Y C 2.336 178.179 175.900 -0.095 0.000 1.137 205 Y CA 1.983 60.093 58.100 0.017 0.000 1.163 205 Y CB -0.025 38.397 38.460 -0.064 0.000 0.988 205 Y HN 0.189 nan 8.280 nan 0.000 0.518 206 I N -0.261 120.393 120.570 0.139 0.000 2.252 206 I HA -0.322 3.845 4.170 -0.004 0.000 0.245 206 I C 2.243 178.204 176.117 -0.259 0.000 1.102 206 I CA 1.128 62.371 61.300 -0.096 0.000 1.385 206 I CB -0.507 37.445 38.000 -0.080 0.000 1.064 206 I HN 0.255 nan 8.210 nan 0.000 0.414 207 L N 0.325 121.463 121.223 -0.142 0.000 2.129 207 L HA -0.237 4.101 4.340 -0.004 0.000 0.212 207 L C 2.425 179.241 176.870 -0.089 0.000 1.087 207 L CA 1.431 56.189 54.840 -0.137 0.000 0.757 207 L CB -0.314 41.780 42.059 0.059 0.000 0.896 207 L HN 0.329 nan 8.230 nan 0.000 0.434 208 L N -1.390 119.706 121.223 -0.212 0.000 2.202 208 L HA -0.047 4.291 4.340 -0.004 0.000 0.205 208 L C 1.953 178.488 176.870 -0.558 0.000 1.083 208 L CA 0.541 55.162 54.840 -0.365 0.000 0.790 208 L CB 0.026 41.776 42.059 -0.515 0.000 0.942 208 L HN 0.187 nan 8.230 nan 0.000 0.452 209 V N -5.564 113.952 119.914 -0.664 0.000 3.548 209 V HA 0.534 4.651 4.120 -0.004 0.000 0.279 209 V C 1.247 177.093 176.094 -0.413 0.000 1.446 209 V CA 0.348 62.233 62.300 -0.691 0.000 1.023 209 V CB 0.287 31.439 31.823 -1.119 0.000 0.820 209 V HN 0.384 nan 8.190 nan 0.000 0.438 210 G N 0.814 109.386 108.800 -0.380 0.000 2.159 210 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.256 210 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.256 210 G C -0.111 174.733 174.900 -0.094 0.000 0.977 210 G CA 0.726 45.667 45.100 -0.263 0.000 0.652 210 G HN 1.504 nan 8.290 nan 0.000 0.531 211 Y N -1.561 118.722 120.300 -0.027 0.000 2.576 211 Y HA 0.854 5.402 4.550 -0.003 0.000 0.346 211 Y C -2.749 173.267 175.900 0.192 0.000 1.018 211 Y CA -2.998 55.167 58.100 0.107 0.000 1.050 211 Y CB 1.146 39.694 38.460 0.147 0.000 1.280 211 Y HN 0.058 nan 8.280 nan 0.000 0.474 212 P HA 0.192 nan 4.420 nan 0.000 0.277 212 P C -2.289 174.983 177.300 -0.046 0.000 1.240 212 P CA -1.804 61.395 63.100 0.165 0.000 0.798 212 P CB 1.544 33.411 31.700 0.278 0.000 0.979 213 P HA -0.023 nan 4.420 nan 0.000 0.219 213 P C -0.199 176.570 177.300 -0.885 0.000 1.150 213 P CA 1.298 63.583 63.100 -1.359 0.000 0.814 213 P CB 0.095 30.575 31.700 -2.034 0.000 0.787 214 F N -1.294 118.648 119.950 -0.015 0.000 2.477 214 F HA 0.520 5.045 4.527 -0.005 0.000 0.335 214 F C -0.275 175.668 175.800 0.238 0.000 1.130 214 F CA -0.939 57.123 58.000 0.104 0.000 0.948 214 F CB 1.314 40.373 39.000 0.098 0.000 1.154 214 F HN -0.152 nan 8.300 nan 0.000 0.439 215 W N 4.293 125.709 121.300 0.194 0.000 3.256 215 W HA 0.535 5.192 4.660 -0.005 0.000 0.324 215 W C -2.074 174.501 176.519 0.093 0.000 1.196 215 W CA -0.691 56.735 57.345 0.135 0.000 1.206 215 W CB 1.620 31.152 29.460 0.121 0.000 1.385 215 W HN 0.467 nan 8.180 nan 0.000 0.522 216 D N 2.562 122.263 120.400 -1.166 0.000 2.886 216 D HA 0.203 4.841 4.640 -0.004 0.000 0.216 216 D C 0.895 176.207 176.300 -1.646 0.000 1.256 216 D CA 0.614 53.922 54.000 -1.153 0.000 0.844 216 D CB 1.905 42.411 40.800 -0.490 0.000 1.669 216 D HN 0.578 nan 8.370 nan 0.000 0.513 217 E N 2.416 121.712 120.200 -1.506 0.000 2.097 217 E HA -0.191 4.157 4.350 -0.004 0.000 0.196 217 E C 0.624 176.979 176.600 -0.409 0.000 1.000 217 E CA 1.606 57.594 56.400 -0.687 0.000 0.804 217 E CB -0.253 29.329 29.700 -0.197 0.000 0.740 217 E HN 0.486 nan 8.360 nan 0.000 0.454 218 D N -0.168 120.011 120.400 -0.368 0.000 2.325 218 D HA 0.012 4.650 4.640 -0.004 0.000 0.251 218 D C 1.075 177.182 176.300 -0.321 0.000 1.196 218 D CA -0.026 53.820 54.000 -0.255 0.000 0.866 218 D CB 1.300 41.994 40.800 -0.176 0.000 1.101 218 D HN 0.336 nan 8.370 nan 0.000 0.476 219 Q N 4.151 123.756 119.800 -0.326 0.000 2.435 219 Q HA -0.194 4.143 4.340 -0.004 0.000 0.207 219 Q C 0.642 176.275 176.000 -0.611 0.000 0.956 219 Q CA 0.973 56.474 55.803 -0.502 0.000 0.917 219 Q CB -0.177 28.252 28.738 -0.516 0.000 0.997 219 Q HN 0.646 nan 8.270 nan 0.000 0.497 220 H N 1.497 120.326 119.070 -0.401 0.000 2.357 220 H HA 0.004 4.557 4.556 -0.004 0.000 0.301 220 H C 1.808 177.037 175.328 -0.165 0.000 1.082 220 H CA 2.326 58.235 56.048 -0.231 0.000 1.342 220 H CB 0.174 29.861 29.762 -0.126 0.000 1.389 220 H HN 0.094 nan 8.280 nan 0.000 0.511 221 K N 0.217 120.487 120.400 -0.217 0.000 2.057 221 K HA -0.075 4.242 4.320 -0.004 0.000 0.207 221 K C 2.443 178.947 176.600 -0.161 0.000 1.049 221 K CA 0.945 57.097 56.287 -0.225 0.000 0.931 221 K CB -1.026 31.354 32.500 -0.200 0.000 0.714 221 K HN 0.368 nan 8.250 nan 0.000 0.440 222 L N -0.171 120.930 121.223 -0.202 0.000 2.046 222 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 222 L C 2.147 179.039 176.870 0.037 0.000 1.077 222 L CA 1.920 56.688 54.840 -0.121 0.000 0.747 222 L CB -0.638 41.288 42.059 -0.223 0.000 0.896 222 L HN 0.252 nan 8.230 nan 0.000 0.432 223 Y N -0.185 120.081 120.300 -0.057 0.000 2.352 223 Y HA -0.176 4.371 4.550 -0.004 0.000 0.292 223 Y C 2.904 178.756 175.900 -0.080 0.000 1.136 223 Y CA 1.158 59.226 58.100 -0.054 0.000 1.227 223 Y CB -1.466 37.010 38.460 0.027 0.000 0.991 223 Y HN 0.308 nan 8.280 nan 0.000 0.545 224 Q N -0.381 119.457 119.800 0.063 0.000 2.079 224 Q HA -0.190 4.147 4.340 -0.004 0.000 0.200 224 Q C 2.270 178.257 176.000 -0.021 0.000 0.974 224 Q CA 1.497 57.290 55.803 -0.017 0.000 0.840 224 Q CB -0.546 28.129 28.738 -0.104 0.000 0.898 224 Q HN 0.685 nan 8.270 nan 0.000 0.430 225 Q N -0.233 119.565 119.800 -0.004 0.000 2.061 225 Q HA -0.131 4.206 4.340 -0.004 0.000 0.204 225 Q C 2.204 178.159 176.000 -0.075 0.000 0.984 225 Q CA 1.772 57.605 55.803 0.049 0.000 0.846 225 Q CB -0.395 28.445 28.738 0.171 0.000 0.902 225 Q HN 0.515 nan 8.270 nan 0.000 0.421 226 I N 0.760 121.142 120.570 -0.313 0.000 2.127 226 I HA -0.318 3.849 4.170 -0.004 0.000 0.241 226 I C 2.238 178.175 176.117 -0.299 0.000 1.075 226 I CA 1.336 62.283 61.300 -0.588 0.000 1.334 226 I CB -0.289 37.398 38.000 -0.521 0.000 1.040 226 I HN 0.120 nan 8.210 nan 0.000 0.405 227 K N 0.745 121.025 120.400 -0.200 0.000 2.113 227 K HA -0.185 4.133 4.320 -0.004 0.000 0.208 227 K C 2.117 178.674 176.600 -0.073 0.000 1.047 227 K CA 1.627 57.821 56.287 -0.154 0.000 0.928 227 K CB -0.275 32.166 32.500 -0.099 0.000 0.716 227 K HN 0.375 nan 8.250 nan 0.000 0.446 228 A N 0.372 123.176 122.820 -0.026 0.000 2.067 228 A HA 0.111 4.429 4.320 -0.004 0.000 0.217 228 A C 1.405 179.049 177.584 0.099 0.000 1.156 228 A CA 0.974 53.026 52.037 0.024 0.000 0.683 228 A CB -0.311 18.703 19.000 0.023 0.000 0.808 228 A HN 0.411 nan 8.150 nan 0.000 0.455 229 G N -1.450 107.460 108.800 0.184 0.000 2.225 229 G HA2 0.082 4.040 3.960 -0.004 0.000 0.264 229 G HA3 0.082 4.040 3.960 -0.004 0.000 0.264 229 G C 0.291 175.450 174.900 0.431 0.000 1.060 229 G CA 0.334 45.706 45.100 0.452 0.000 0.833 229 G HN 1.578 nan 8.290 nan 0.000 0.498 230 A N 0.344 123.414 122.820 0.417 0.000 3.015 230 A HA 0.702 5.020 4.320 -0.004 0.000 0.293 230 A C 0.142 177.863 177.584 0.227 0.000 1.572 230 A CA -0.107 52.046 52.037 0.193 0.000 1.274 230 A CB -0.314 18.760 19.000 0.123 0.000 1.156 230 A HN 1.576 nan 8.150 nan 0.000 0.562 231 Y N -0.494 119.789 120.300 -0.029 0.000 2.587 231 Y HA 0.842 5.389 4.550 -0.005 0.000 0.337 231 Y C -0.380 175.305 175.900 -0.358 0.000 1.065 231 Y CA -1.645 56.260 58.100 -0.325 0.000 1.126 231 Y CB 1.261 39.304 38.460 -0.694 0.000 1.279 231 Y HN 0.455 nan 8.280 nan 0.000 0.489 232 D N -0.220 119.997 120.400 -0.305 0.000 2.752 232 D HA 0.372 5.009 4.640 -0.004 0.000 0.313 232 D C -1.732 174.235 176.300 -0.555 0.000 1.225 232 D CA -0.909 52.758 54.000 -0.555 0.000 0.976 232 D CB 0.865 41.475 40.800 -0.317 0.000 1.443 232 D HN 0.509 nan 8.370 nan 0.000 0.515 233 F N -0.220 119.494 119.950 -0.393 0.000 2.371 233 F HA 0.385 4.911 4.527 -0.002 0.000 0.343 233 F C -2.158 173.514 175.800 -0.213 0.000 1.150 233 F CA -1.862 55.616 58.000 -0.870 0.000 1.220 233 F CB 1.254 39.733 39.000 -0.870 0.000 1.475 233 F HN -0.187 nan 8.300 nan 0.000 0.521 234 P HA 0.041 nan 4.420 nan 0.000 0.266 234 P C -0.175 177.339 177.300 0.355 0.000 1.195 234 P CA 0.181 63.451 63.100 0.284 0.000 0.768 234 P CB 0.820 32.697 31.700 0.294 0.000 0.838 235 S N 3.792 119.621 115.700 0.215 0.000 2.592 235 S HA 0.229 4.696 4.470 -0.004 0.000 0.271 235 S C -1.002 173.680 174.600 0.137 0.000 1.326 235 S CA -0.692 57.609 58.200 0.169 0.000 1.024 235 S CB 0.128 63.392 63.200 0.107 0.000 0.921 235 S HN 0.501 nan 8.310 nan 0.000 0.527 236 P HA -0.033 nan 4.420 nan 0.000 0.226 236 P C 1.198 178.539 177.300 0.068 0.000 1.161 236 P CA 0.554 63.699 63.100 0.075 0.000 0.804 236 P CB 0.130 31.854 31.700 0.039 0.000 0.829 237 E N -0.149 120.092 120.200 0.067 0.000 2.153 237 E HA -0.188 4.159 4.350 -0.004 0.000 0.194 237 E C 1.347 177.856 176.600 -0.151 0.000 0.988 237 E CA 1.032 57.396 56.400 -0.060 0.000 0.811 237 E CB -1.158 28.485 29.700 -0.096 0.000 0.746 237 E HN 0.364 nan 8.360 nan 0.000 0.466 238 W N 1.647 122.935 121.300 -0.019 0.000 3.139 238 W HA 0.077 4.732 4.660 -0.008 0.000 0.260 238 W C 1.340 177.807 176.519 -0.086 0.000 1.312 238 W CA 0.281 57.575 57.345 -0.084 0.000 1.606 238 W CB 0.397 29.843 29.460 -0.023 0.000 1.118 238 W HN -0.010 nan 8.180 nan 0.000 0.675 239 D N -0.667 119.811 120.400 0.129 0.000 2.178 239 D HA -0.152 4.485 4.640 -0.004 0.000 0.201 239 D C 2.160 178.470 176.300 0.018 0.000 0.980 239 D CA 2.050 56.091 54.000 0.068 0.000 0.842 239 D CB -0.699 40.132 40.800 0.051 0.000 0.948 239 D HN 0.196 nan 8.370 nan 0.000 0.472 240 T N -2.222 112.319 114.554 -0.022 0.000 3.065 240 T HA 0.139 4.486 4.350 -0.004 0.000 0.252 240 T C 0.971 175.627 174.700 -0.072 0.000 1.099 240 T CA -0.265 61.806 62.100 -0.049 0.000 1.063 240 T CB 0.021 68.847 68.868 -0.070 0.000 0.948 240 T HN -0.189 nan 8.240 nan 0.000 0.506 241 V N 4.295 124.153 119.914 -0.094 0.000 2.572 241 V HA 0.271 4.389 4.120 -0.004 0.000 0.291 241 V C 1.225 177.272 176.094 -0.079 0.000 1.039 241 V CA -0.577 61.648 62.300 -0.125 0.000 1.055 241 V CB 0.534 32.246 31.823 -0.185 0.000 0.969 241 V HN 0.701 nan 8.190 nan 0.000 0.482 242 T N 4.592 119.107 114.554 -0.064 0.000 2.932 242 T HA 0.113 4.460 4.350 -0.004 0.000 0.312 242 T C -1.266 173.372 174.700 -0.103 0.000 1.071 242 T CA -1.039 61.039 62.100 -0.037 0.000 1.128 242 T CB 0.845 69.745 68.868 0.053 0.000 0.984 242 T HN 0.588 nan 8.240 nan 0.000 0.549 243 P HA -0.036 nan 4.420 nan 0.000 0.222 243 P C 0.902 178.154 177.300 -0.080 0.000 1.147 243 P CA 0.896 63.949 63.100 -0.079 0.000 0.790 243 P CB 0.142 31.826 31.700 -0.026 0.000 0.780 244 E N 0.354 120.530 120.200 -0.040 0.000 2.107 244 E HA -0.053 4.295 4.350 -0.004 0.000 0.191 244 E C 2.278 178.744 176.600 -0.222 0.000 0.982 244 E CA 1.344 57.767 56.400 0.040 0.000 0.809 244 E CB -0.949 28.883 29.700 0.220 0.000 0.756 244 E HN 0.189 nan 8.360 nan 0.000 0.459 245 A N 1.358 123.797 122.820 -0.635 0.000 1.873 245 A HA -0.194 4.124 4.320 -0.004 0.000 0.215 245 A C 1.891 179.085 177.584 -0.649 0.000 1.186 245 A CA 1.454 52.793 52.037 -1.164 0.000 0.616 245 A CB -0.288 17.953 19.000 -1.264 0.000 0.823 245 A HN 0.060 nan 8.150 nan 0.000 0.442 246 K N -0.033 120.079 120.400 -0.479 0.000 2.063 246 K HA -0.186 4.132 4.320 -0.004 0.000 0.208 246 K C 2.066 178.553 176.600 -0.188 0.000 1.048 246 K CA 1.299 57.284 56.287 -0.503 0.000 0.928 246 K CB -0.342 31.756 32.500 -0.671 0.000 0.713 246 K HN 0.598 nan 8.250 nan 0.000 0.442 247 N N 1.503 120.130 118.700 -0.122 0.000 2.061 247 N HA -0.211 4.526 4.740 -0.004 0.000 0.193 247 N C 1.911 177.409 175.510 -0.021 0.000 1.030 247 N CA 1.295 54.353 53.050 0.013 0.000 0.856 247 N CB -0.039 38.520 38.487 0.120 0.000 1.023 247 N HN 0.081 nan 8.380 nan 0.000 0.424 248 L N 1.399 122.480 121.223 -0.237 0.000 2.056 248 L HA 0.030 4.368 4.340 -0.004 0.000 0.207 248 L C 2.323 179.077 176.870 -0.194 0.000 1.078 248 L CA 1.076 55.700 54.840 -0.360 0.000 0.749 248 L CB -0.620 41.002 42.059 -0.728 0.000 0.901 248 L HN 0.181 nan 8.230 nan 0.000 0.433 249 I N 0.075 120.529 120.570 -0.193 0.000 2.151 249 I HA -0.377 3.790 4.170 -0.004 0.000 0.243 249 I C 2.117 178.202 176.117 -0.055 0.000 1.080 249 I CA 1.491 62.725 61.300 -0.108 0.000 1.339 249 I CB -0.561 37.435 38.000 -0.006 0.000 1.039 249 I HN 0.385 nan 8.210 nan 0.000 0.409 250 N N 0.525 119.274 118.700 0.081 0.000 2.149 250 N HA -0.214 4.524 4.740 -0.004 0.000 0.188 250 N C 1.782 177.347 175.510 0.092 0.000 1.019 250 N CA 1.296 54.440 53.050 0.157 0.000 0.857 250 N CB -0.268 38.333 38.487 0.190 0.000 0.997 250 N HN 0.525 nan 8.380 nan 0.000 0.426 251 Q N -0.612 119.220 119.800 0.055 0.000 2.311 251 Q HA 0.126 4.464 4.340 -0.004 0.000 0.203 251 Q C 1.707 177.744 176.000 0.061 0.000 0.954 251 Q CA 0.655 56.501 55.803 0.072 0.000 0.885 251 Q CB 0.082 28.870 28.738 0.084 0.000 0.963 251 Q HN 0.443 nan 8.270 nan 0.000 0.471 252 M N -0.135 119.465 119.600 -0.000 0.000 2.357 252 M HA 0.011 4.489 4.480 -0.004 0.000 0.266 252 M C 1.084 177.319 176.300 -0.109 0.000 1.095 252 M CA 0.830 56.117 55.300 -0.021 0.000 1.156 252 M CB 0.362 32.919 32.600 -0.071 0.000 1.365 252 M HN 0.053 nan 8.290 nan 0.000 0.447 253 L N 0.843 121.906 121.223 -0.267 0.000 2.862 253 L HA 0.130 4.468 4.340 -0.004 0.000 0.240 253 L C -0.175 176.728 176.870 0.055 0.000 1.283 253 L CA -0.244 54.275 54.840 -0.534 0.000 1.117 253 L CB -0.930 40.619 42.059 -0.850 0.000 1.444 253 L HN 0.058 nan 8.230 nan 0.000 0.456 254 T N 0.104 114.796 114.554 0.230 0.000 2.749 254 T HA 0.255 4.603 4.350 -0.004 0.000 0.295 254 T C 1.667 176.626 174.700 0.431 0.000 0.936 254 T CA -0.253 62.029 62.100 0.302 0.000 1.060 254 T CB 1.615 70.602 68.868 0.198 0.000 0.904 254 T HN 0.156 nan 8.240 nan 0.000 0.500 255 I N 2.216 123.006 120.570 0.366 0.000 2.226 255 I HA -0.090 4.077 4.170 -0.004 0.000 0.245 255 I C 1.554 177.739 176.117 0.113 0.000 1.100 255 I CA 0.692 62.132 61.300 0.233 0.000 1.374 255 I CB -0.051 38.033 38.000 0.140 0.000 1.057 255 I HN 0.511 nan 8.210 nan 0.000 0.413 256 N N 2.461 121.227 118.700 0.111 0.000 2.416 256 N HA 0.024 4.762 4.740 -0.004 0.000 0.265 256 N C -1.669 173.900 175.510 0.099 0.000 1.195 256 N CA -1.685 51.410 53.050 0.076 0.000 0.943 256 N CB 1.043 39.568 38.487 0.064 0.000 1.115 256 N HN 0.022 nan 8.380 nan 0.000 0.481 257 P HA -0.041 nan 4.420 nan 0.000 0.226 257 P C 0.560 177.917 177.300 0.096 0.000 1.153 257 P CA 0.626 63.788 63.100 0.103 0.000 0.777 257 P CB 0.261 32.012 31.700 0.084 0.000 0.794 258 A N 0.490 123.355 122.820 0.075 0.000 2.072 258 A HA -0.032 4.286 4.320 -0.004 0.000 0.216 258 A C 2.062 179.690 177.584 0.074 0.000 1.156 258 A CA 0.945 53.022 52.037 0.067 0.000 0.701 258 A CB -0.541 18.489 19.000 0.049 0.000 0.816 258 A HN 0.147 nan 8.150 nan 0.000 0.458 259 K N -0.702 119.748 120.400 0.082 0.000 2.361 259 K HA 0.104 4.422 4.320 -0.004 0.000 0.194 259 K C 0.861 177.524 176.600 0.104 0.000 1.032 259 K CA -0.315 56.023 56.287 0.085 0.000 1.048 259 K CB 0.311 32.859 32.500 0.080 0.000 0.842 259 K HN 0.319 nan 8.250 nan 0.000 0.526 260 R N 2.017 122.591 120.500 0.124 0.000 2.679 260 R HA 0.103 4.441 4.340 -0.004 0.000 0.268 260 R C 0.027 176.405 176.300 0.130 0.000 1.044 260 R CA -0.049 56.137 56.100 0.144 0.000 1.105 260 R CB 0.323 30.733 30.300 0.184 0.000 0.989 260 R HN 0.068 nan 8.270 nan 0.000 0.447 261 I N 2.741 123.387 120.570 0.125 0.000 2.754 261 I HA -0.011 4.156 4.170 -0.004 0.000 0.285 261 I C 0.476 176.675 176.117 0.137 0.000 1.166 261 I CA 0.299 61.672 61.300 0.121 0.000 1.417 261 I CB 0.953 39.020 38.000 0.112 0.000 1.382 261 I HN 0.798 nan 8.210 nan 0.000 0.588 262 T N 3.444 118.084 114.554 0.143 0.000 2.912 262 T HA 0.476 4.823 4.350 -0.004 0.000 0.280 262 T C 1.025 175.832 174.700 0.178 0.000 0.989 262 T CA -0.193 62.012 62.100 0.175 0.000 0.995 262 T CB 1.641 70.622 68.868 0.188 0.000 1.077 262 T HN 0.696 nan 8.240 nan 0.000 0.531 263 A N 0.280 123.221 122.820 0.202 0.000 1.940 263 A HA -0.146 4.171 4.320 -0.004 0.000 0.219 263 A C 2.216 179.909 177.584 0.182 0.000 1.176 263 A CA 2.292 54.424 52.037 0.158 0.000 0.631 263 A CB -1.539 17.524 19.000 0.106 0.000 0.814 263 A HN 1.078 nan 8.150 nan 0.000 0.446 264 H N 0.080 119.209 119.070 0.098 0.000 2.326 264 H HA -0.062 4.496 4.556 0.003 0.000 0.301 264 H C 2.204 177.587 175.328 0.091 0.000 1.081 264 H CA 2.076 58.177 56.048 0.088 0.000 1.334 264 H CB -0.237 29.576 29.762 0.085 0.000 1.385 264 H HN 0.415 nan 8.280 nan 0.000 0.504 265 E N -0.204 120.007 120.200 0.018 0.000 2.072 265 E HA -0.064 4.283 4.350 -0.004 0.000 0.191 265 E C 2.549 179.182 176.600 0.056 0.000 0.985 265 E CA 0.778 57.166 56.400 -0.019 0.000 0.801 265 E CB -0.912 28.817 29.700 0.049 0.000 0.750 265 E HN 0.712 nan 8.360 nan 0.000 0.452 266 A N 0.605 123.487 122.820 0.103 0.000 1.972 266 A HA -0.040 4.277 4.320 -0.004 0.000 0.219 266 A C 2.253 179.922 177.584 0.142 0.000 1.169 266 A CA 1.256 53.373 52.037 0.133 0.000 0.635 266 A CB -0.570 18.494 19.000 0.106 0.000 0.810 266 A HN 0.397 nan 8.150 nan 0.000 0.446 267 L N -1.237 120.048 121.223 0.102 0.000 2.376 267 L HA -0.075 4.263 4.340 -0.004 0.000 0.219 267 L C 1.873 178.788 176.870 0.074 0.000 1.133 267 L CA 0.990 55.887 54.840 0.094 0.000 0.816 267 L CB -0.154 41.963 42.059 0.096 0.000 0.933 267 L HN 0.330 nan 8.230 nan 0.000 0.449 268 K N -1.730 118.697 120.400 0.044 0.000 2.404 268 K HA 0.032 4.350 4.320 -0.004 0.000 0.194 268 K C 0.517 177.159 176.600 0.070 0.000 1.023 268 K CA -0.173 56.127 56.287 0.020 0.000 1.094 268 K CB 0.100 32.564 32.500 -0.060 0.000 0.841 268 K HN 0.151 nan 8.250 nan 0.000 0.523 269 H N 1.481 120.581 119.070 0.050 0.000 2.764 269 H HA 0.049 4.609 4.556 0.006 0.000 0.341 269 H C -2.053 173.337 175.328 0.103 0.000 1.072 269 H CA -1.706 54.392 56.048 0.082 0.000 1.444 269 H CB 1.565 31.395 29.762 0.114 0.000 1.458 269 H HN -0.147 nan 8.280 nan 0.000 0.572 270 P HA -0.124 nan 4.420 nan 0.000 0.220 270 P C 1.309 178.762 177.300 0.254 0.000 1.148 270 P CA 0.966 64.127 63.100 0.100 0.000 0.803 270 P CB -0.106 31.591 31.700 -0.005 0.000 0.782 271 W N -0.122 121.362 121.300 0.306 0.000 2.425 271 W HA -0.113 4.541 4.660 -0.010 0.000 0.277 271 W C 1.668 178.245 176.519 0.097 0.000 1.231 271 W CA 1.171 58.618 57.345 0.170 0.000 1.248 271 W CB -0.391 29.155 29.460 0.143 0.000 1.117 271 W HN -0.283 nan 8.180 nan 0.000 0.568 272 V N -0.005 120.054 119.914 0.242 0.000 2.341 272 V HA -0.245 3.873 4.120 -0.004 0.000 0.240 272 V C 2.285 178.387 176.094 0.014 0.000 1.035 272 V CA 1.858 64.197 62.300 0.065 0.000 1.033 272 V CB -1.118 30.805 31.823 0.167 0.000 0.678 272 V HN 0.386 nan 8.190 nan 0.000 0.464 273 C N -0.469 118.870 119.300 0.066 0.000 2.594 273 C HA 0.182 4.640 4.460 -0.004 0.000 0.265 273 C C 1.477 176.470 174.990 0.004 0.000 1.351 273 C CA -0.106 58.931 59.018 0.031 0.000 1.744 273 C CB -1.136 26.629 27.740 0.043 0.000 1.890 273 C HN 0.601 nan 8.230 nan 0.000 0.551 274 Q N 0.603 120.403 119.800 0.000 0.000 2.233 274 Q HA 0.198 4.535 4.340 -0.004 0.000 0.340 274 Q C 1.664 177.629 176.000 -0.058 0.000 0.899 274 Q CA -0.259 55.532 55.803 -0.019 0.000 1.139 274 Q CB 0.232 28.970 28.738 -0.000 0.000 1.273 274 Q HN 0.697 nan 8.270 nan 0.000 0.431 275 R N 0.946 121.374 120.500 -0.120 0.000 2.117 275 R HA -0.191 4.146 4.340 -0.004 0.000 0.243 275 R C 1.961 178.156 176.300 -0.174 0.000 1.143 275 R CA 2.363 58.323 56.100 -0.233 0.000 0.968 275 R CB -0.097 30.032 30.300 -0.285 0.000 0.863 275 R HN 0.321 nan 8.270 nan 0.000 0.444 276 S N -0.905 114.723 115.700 -0.119 0.000 2.442 276 S HA -0.115 4.353 4.470 -0.004 0.000 0.236 276 S C 1.792 176.350 174.600 -0.070 0.000 1.007 276 S CA 1.343 59.486 58.200 -0.096 0.000 0.965 276 S CB -0.208 62.946 63.200 -0.077 0.000 0.773 276 S HN 0.647 nan 8.310 nan 0.000 0.504 277 T N -2.368 112.153 114.554 -0.054 0.000 2.969 277 T HA 0.339 4.686 4.350 -0.004 0.000 0.250 277 T C 1.481 176.175 174.700 -0.010 0.000 1.021 277 T CA 0.425 62.508 62.100 -0.029 0.000 1.003 277 T CB 0.034 68.891 68.868 -0.018 0.000 1.040 277 T HN 0.221 nan 8.240 nan 0.000 0.492 278 V N 1.148 121.056 119.914 -0.010 0.000 3.085 278 V HA 0.543 4.660 4.120 -0.004 0.000 0.245 278 V C 1.537 177.687 176.094 0.093 0.000 1.114 278 V CA 0.369 62.703 62.300 0.057 0.000 1.108 278 V CB -0.223 31.665 31.823 0.109 0.000 0.798 278 V HN 0.692 nan 8.190 nan 0.000 0.471 279 A N 0.186 122.973 122.820 -0.054 0.000 2.310 279 A HA 0.574 4.892 4.320 -0.004 0.000 0.299 279 A C 0.368 177.936 177.584 -0.027 0.000 1.147 279 A CA 0.035 52.020 52.037 -0.087 0.000 0.818 279 A CB 0.771 19.448 19.000 -0.539 0.000 1.096 279 A HN 0.231 nan 8.150 nan 0.000 0.495 280 S N 1.613 117.339 115.700 0.045 0.000 2.533 280 S HA 0.214 4.682 4.470 -0.004 0.000 0.282 280 S C 0.884 175.448 174.600 -0.060 0.000 1.304 280 S CA -0.257 57.940 58.200 -0.005 0.000 1.063 280 S CB 0.173 63.375 63.200 0.004 0.000 0.881 280 S HN 0.660 nan 8.310 nan 0.000 0.493 281 M N 5.464 125.029 119.600 -0.058 0.000 2.505 281 M HA 0.301 4.778 4.480 -0.004 0.000 0.230 281 M C 0.640 176.912 176.300 -0.047 0.000 1.153 281 M CA 0.011 55.271 55.300 -0.068 0.000 0.997 281 M CB -1.084 31.480 32.600 -0.060 0.000 1.606 281 M HN 0.805 nan 8.290 nan 0.000 0.481 282 M N 0.804 120.378 119.600 -0.043 0.000 2.200 282 M HA 0.196 4.673 4.480 -0.004 0.000 0.355 282 M C 0.195 176.488 176.300 -0.012 0.000 1.283 282 M CA -0.100 55.187 55.300 -0.022 0.000 1.124 282 M CB 0.457 33.037 32.600 -0.033 0.000 1.625 282 M HN 0.383 nan 8.290 nan 0.000 0.463 283 H N 4.924 123.955 119.070 -0.065 0.000 2.848 283 H HA 0.156 4.709 4.556 -0.005 0.000 0.341 283 H C -0.791 174.509 175.328 -0.047 0.000 1.060 283 H CA 1.016 57.033 56.048 -0.051 0.000 1.444 283 H CB 0.479 30.226 29.762 -0.024 0.000 1.446 283 H HN 0.584 nan 8.280 nan 0.000 0.583 284 R N 3.946 124.067 120.500 -0.631 0.000 2.724 284 R HA 0.028 4.365 4.340 -0.004 0.000 0.284 284 R C 1.021 176.997 176.300 -0.540 0.000 1.481 284 R CA -0.259 55.573 56.100 -0.446 0.000 1.652 284 R CB 0.960 31.111 30.300 -0.248 0.000 1.175 284 R HN 0.648 nan 8.270 nan 0.000 0.613 285 Q N 0.995 120.398 119.800 -0.661 0.000 2.112 285 Q HA -0.275 4.062 4.340 -0.004 0.000 0.206 285 Q C 2.305 178.219 176.000 -0.143 0.000 0.987 285 Q CA 2.573 58.190 55.803 -0.309 0.000 0.858 285 Q CB 0.002 28.696 28.738 -0.073 0.000 0.905 285 Q HN 0.823 nan 8.270 nan 0.000 0.420 286 E N -0.669 119.451 120.200 -0.134 0.000 2.150 286 E HA -0.161 4.186 4.350 -0.004 0.000 0.193 286 E C 1.942 178.490 176.600 -0.087 0.000 0.985 286 E CA 1.702 58.052 56.400 -0.084 0.000 0.814 286 E CB -1.396 28.259 29.700 -0.075 0.000 0.752 286 E HN 0.785 nan 8.360 nan 0.000 0.466 287 T N 0.479 114.955 114.554 -0.130 0.000 2.674 287 T HA -0.144 4.203 4.350 -0.004 0.000 0.265 287 T C 2.207 176.825 174.700 -0.136 0.000 1.039 287 T CA 1.647 63.666 62.100 -0.135 0.000 1.150 287 T CB -0.423 68.380 68.868 -0.108 0.000 0.864 287 T HN 0.295 nan 8.240 nan 0.000 0.427 288 V N 1.831 121.669 119.914 -0.126 0.000 2.324 288 V HA -0.199 3.918 4.120 -0.004 0.000 0.250 288 V C 3.074 179.122 176.094 -0.076 0.000 1.060 288 V CA 2.495 64.716 62.300 -0.131 0.000 1.042 288 V CB -1.334 30.456 31.823 -0.056 0.000 0.650 288 V HN 0.746 nan 8.190 nan 0.000 0.450 289 E N -1.685 118.488 120.200 -0.045 0.000 2.107 289 E HA -0.277 4.071 4.350 -0.004 0.000 0.191 289 E C 2.044 178.645 176.600 0.002 0.000 0.982 289 E CA 1.707 58.098 56.400 -0.016 0.000 0.809 289 E CB -1.111 28.583 29.700 -0.010 0.000 0.756 289 E HN 0.725 nan 8.360 nan 0.000 0.459 290 C N -0.006 119.295 119.300 0.002 0.000 2.457 290 C HA 0.181 4.638 4.460 -0.004 0.000 0.278 290 C C 2.737 177.773 174.990 0.076 0.000 1.309 290 C CA 0.624 59.675 59.018 0.055 0.000 1.735 290 C CB -0.871 26.927 27.740 0.096 0.000 1.992 290 C HN 0.647 nan 8.230 nan 0.000 0.493 291 L N 0.679 121.893 121.223 -0.016 0.000 2.042 291 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 291 L C 2.641 179.575 176.870 0.107 0.000 1.076 291 L CA 1.631 56.468 54.840 -0.005 0.000 0.749 291 L CB -0.564 41.367 42.059 -0.214 0.000 0.893 291 L HN 0.398 nan 8.230 nan 0.000 0.432 292 K N 0.209 120.635 120.400 0.044 0.000 2.074 292 K HA -0.254 4.063 4.320 -0.004 0.000 0.209 292 K C 2.488 179.133 176.600 0.075 0.000 1.048 292 K CA 2.222 58.541 56.287 0.053 0.000 0.926 292 K CB -0.248 32.266 32.500 0.022 0.000 0.713 292 K HN 0.305 nan 8.250 nan 0.000 0.444 293 K N 0.698 121.145 120.400 0.078 0.000 2.155 293 K HA -0.116 4.201 4.320 -0.004 0.000 0.203 293 K C 1.711 178.364 176.600 0.089 0.000 1.052 293 K CA 1.390 57.713 56.287 0.060 0.000 0.948 293 K CB -0.979 31.545 32.500 0.039 0.000 0.728 293 K HN 0.219 nan 8.250 nan 0.000 0.448 294 F N 2.478 122.441 119.950 0.023 0.000 2.113 294 F HA -0.169 4.356 4.527 -0.002 0.000 0.297 294 F C 1.902 177.752 175.800 0.085 0.000 1.103 294 F CA 1.812 59.848 58.000 0.060 0.000 1.248 294 F CB -0.017 39.051 39.000 0.114 0.000 0.999 294 F HN 0.232 nan 8.300 nan 0.000 0.475 295 N N 0.967 119.823 118.700 0.260 0.000 2.104 295 N HA -0.181 4.556 4.740 -0.004 0.000 0.190 295 N C 1.996 177.514 175.510 0.014 0.000 1.024 295 N CA 1.572 54.714 53.050 0.152 0.000 0.853 295 N CB -0.963 37.643 38.487 0.198 0.000 1.008 295 N HN 0.445 nan 8.380 nan 0.000 0.424 296 A N 1.229 124.056 122.820 0.011 0.000 1.902 296 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 296 A C 2.540 180.090 177.584 -0.056 0.000 1.181 296 A CA 2.482 54.511 52.037 -0.014 0.000 0.623 296 A CB -0.949 18.049 19.000 -0.003 0.000 0.818 296 A HN 0.403 nan 8.150 nan 0.000 0.443 297 R N -1.175 119.262 120.500 -0.105 0.000 2.105 297 R HA -0.115 4.222 4.340 -0.004 0.000 0.239 297 R C 2.508 178.719 176.300 -0.149 0.000 1.135 297 R CA 2.679 58.693 56.100 -0.142 0.000 0.967 297 R CB -1.696 28.475 30.300 -0.214 0.000 0.861 297 R HN 0.780 nan 8.270 nan 0.000 0.442 298 R N -0.025 120.346 120.500 -0.214 0.000 2.093 298 R HA 0.150 4.487 4.340 -0.004 0.000 0.224 298 R C 2.666 178.919 176.300 -0.078 0.000 1.101 298 R CA 1.819 57.810 56.100 -0.181 0.000 0.979 298 R CB -1.249 28.886 30.300 -0.275 0.000 0.877 298 R HN 0.724 nan 8.270 nan 0.000 0.441 299 K N 0.351 120.718 120.400 -0.056 0.000 2.569 299 K HA 0.676 4.994 4.320 -0.004 0.000 0.193 299 K C 0.942 177.532 176.600 -0.016 0.000 1.026 299 K CA 0.953 57.226 56.287 -0.022 0.000 1.093 299 K CB -1.423 31.073 32.500 -0.006 0.000 0.849 299 K HN 0.849 nan 8.250 nan 0.000 0.509 300 L N 0.000 121.208 121.223 -0.024 0.000 2.949 300 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 300 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 300 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502