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 1zid_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGLLDGKRIL VSGIITDSSI AFHIARVAQE QGAQLVLTGF DRLRLIQRIT DATA SEQUENCE DRLPAKAPLL ELDVQNEEHL ASLAGRVTEA IGAGNKLDGV VHSIGFMPQT DATA SEQUENCE GMGINPFFDA PYADVSKGIH ISAYSYASMA KALLPIMNPG GSIVGMDFDP DATA SEQUENCE SRAMPAYNWM TVAKSALESV NRFVAREAGK YGVRSNLVAA GPIRTLAMSA DATA SEQUENCE IVGGALGEEA GAQIQLLEEG WDQRAPIGWN MKDATPVAKT VCALLSDWLP DATA SEQUENCE ATTGDIIYAD GGAHTQLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 G N 0.949 109.776 108.800 0.045 0.000 2.528 3 G HA2 0.489 4.449 3.960 0.001 0.000 0.681 3 G HA3 0.489 4.449 3.960 0.001 0.000 0.681 3 G C -0.051 174.895 174.900 0.076 0.000 1.340 3 G CA -0.288 44.848 45.100 0.059 0.000 0.855 3 G HN 2.050 nan 8.290 nan 0.000 0.649 4 L N -0.670 120.629 121.223 0.127 0.000 4.932 4 L HA -0.258 4.083 4.340 0.001 0.000 0.053 4 L C 2.268 179.223 176.870 0.141 0.000 3.391 4 L CA 2.319 57.259 54.840 0.166 0.000 1.344 4 L CB -1.236 40.877 42.059 0.091 0.000 3.088 4 L HN 1.055 nan 8.230 nan 0.000 0.942 5 L N 1.291 122.570 121.223 0.093 0.000 2.786 5 L HA 0.012 4.352 4.340 0.001 0.000 0.250 5 L C 0.506 177.405 176.870 0.049 0.000 1.151 5 L CA 0.870 55.750 54.840 0.067 0.000 0.910 5 L CB -1.409 40.678 42.059 0.047 0.000 1.082 5 L HN 0.303 nan 8.230 nan 0.000 0.433 6 D N 0.085 120.518 120.400 0.055 0.000 2.487 6 D HA 0.312 4.953 4.640 0.001 0.000 0.243 6 D C 1.400 177.719 176.300 0.031 0.000 1.154 6 D CA 1.196 55.220 54.000 0.040 0.000 0.876 6 D CB 0.394 41.220 40.800 0.044 0.000 1.161 6 D HN 0.317 nan 8.370 nan 0.000 0.478 7 G N 2.870 111.683 108.800 0.021 0.000 2.198 7 G HA2 -0.246 3.715 3.960 0.001 0.000 0.260 7 G HA3 -0.246 3.715 3.960 0.001 0.000 0.260 7 G C 0.100 175.008 174.900 0.013 0.000 1.025 7 G CA 0.196 45.305 45.100 0.015 0.000 0.769 7 G HN 0.461 nan 8.290 nan 0.000 0.507 8 K N -0.538 119.872 120.400 0.016 0.000 2.185 8 K HA 0.649 4.970 4.320 0.001 0.000 0.240 8 K C 0.398 177.005 176.600 0.012 0.000 0.983 8 K CA -0.889 55.407 56.287 0.014 0.000 0.873 8 K CB 1.294 33.805 32.500 0.019 0.000 1.118 8 K HN 0.276 nan 8.250 nan 0.000 0.441 9 R N 1.131 121.637 120.500 0.011 0.000 2.360 9 R HA 0.443 4.784 4.340 0.001 0.000 0.318 9 R C -0.487 175.820 176.300 0.012 0.000 0.950 9 R CA -0.564 55.542 56.100 0.010 0.000 0.837 9 R CB 0.670 30.976 30.300 0.009 0.000 1.165 9 R HN 0.363 nan 8.270 nan 0.000 0.458 10 I N 2.887 123.464 120.570 0.012 0.000 2.562 10 I HA 0.366 4.536 4.170 0.001 0.000 0.301 10 I C -0.633 175.492 176.117 0.015 0.000 1.003 10 I CA -0.713 60.596 61.300 0.014 0.000 1.127 10 I CB 1.942 39.951 38.000 0.016 0.000 1.304 10 I HN 0.449 nan 8.210 nan 0.000 0.446 11 L N 6.246 127.480 121.223 0.019 0.000 2.324 11 L HA 0.639 4.980 4.340 0.001 0.000 0.274 11 L C -1.406 175.482 176.870 0.030 0.000 1.012 11 L CA -0.489 54.365 54.840 0.023 0.000 0.859 11 L CB 0.917 42.990 42.059 0.023 0.000 1.224 11 L HN 0.312 nan 8.230 nan 0.000 0.429 12 V N 4.091 124.023 119.914 0.029 0.000 2.439 12 V HA 0.536 4.657 4.120 0.001 0.000 0.282 12 V C 0.383 176.502 176.094 0.042 0.000 1.039 12 V CA -0.097 62.225 62.300 0.036 0.000 0.913 12 V CB 1.631 33.469 31.823 0.026 0.000 0.983 12 V HN 0.922 nan 8.190 nan 0.000 0.460 13 S N 2.747 118.473 115.700 0.043 0.000 2.689 13 S HA 0.854 5.325 4.470 0.001 0.000 0.306 13 S C 0.733 175.345 174.600 0.019 0.000 1.104 13 S CA 0.016 58.235 58.200 0.032 0.000 0.973 13 S CB 1.849 65.063 63.200 0.022 0.000 1.121 13 S HN 2.035 nan 8.310 nan 0.000 0.523 14 G N -0.083 108.721 108.800 0.007 0.000 2.175 14 G HA2 -0.197 3.763 3.960 0.001 0.000 0.244 14 G HA3 -0.197 3.763 3.960 0.001 0.000 0.244 14 G C -0.070 174.859 174.900 0.048 0.000 0.982 14 G CA 0.009 45.109 45.100 0.000 0.000 0.641 14 G HN 0.800 nan 8.290 nan 0.000 0.527 15 I N 0.477 121.096 120.570 0.082 0.000 2.529 15 I HA 0.479 4.650 4.170 0.001 0.000 0.284 15 I C 1.365 177.535 176.117 0.088 0.000 1.082 15 I CA 0.274 61.647 61.300 0.122 0.000 1.406 15 I CB 1.249 39.356 38.000 0.178 0.000 1.405 15 I HN 0.153 nan 8.210 nan 0.000 0.548 16 I N 4.166 124.777 120.570 0.069 0.000 4.661 16 I HA 0.065 4.235 4.170 0.001 0.000 0.372 16 I C -0.511 175.611 176.117 0.009 0.000 1.209 16 I CA 0.347 61.675 61.300 0.047 0.000 1.313 16 I CB 0.541 38.572 38.000 0.051 0.000 1.949 16 I HN 0.782 nan 8.210 nan 0.000 0.651 17 T N -3.358 111.180 114.554 -0.028 0.000 2.775 17 T HA 0.151 4.502 4.350 0.001 0.000 0.320 17 T C -0.031 174.508 174.700 -0.268 0.000 1.597 17 T CA -0.217 61.818 62.100 -0.108 0.000 1.022 17 T CB 1.010 69.840 68.868 -0.063 0.000 1.485 17 T HN 0.115 nan 8.240 nan 0.000 0.494 18 D N 0.379 120.524 120.400 -0.425 0.000 2.378 18 D HA -0.048 4.592 4.640 0.001 0.000 0.227 18 D C 1.462 177.597 176.300 -0.276 0.000 1.012 18 D CA 0.825 54.323 54.000 -0.838 0.000 0.905 18 D CB -0.120 40.292 40.800 -0.647 0.000 0.895 18 D HN 0.524 nan 8.370 nan 0.000 0.532 19 S N -0.564 115.090 115.700 -0.076 0.000 2.483 19 S HA 0.049 4.520 4.470 0.001 0.000 0.221 19 S C 1.063 175.709 174.600 0.077 0.000 1.030 19 S CA -0.482 57.748 58.200 0.050 0.000 0.925 19 S CB -0.077 63.115 63.200 -0.013 0.000 0.795 19 S HN 0.031 nan 8.310 nan 0.000 0.511 20 S N 2.432 118.191 115.700 0.098 0.000 2.593 20 S HA 0.093 4.564 4.470 0.001 0.000 0.300 20 S C 1.122 175.856 174.600 0.222 0.000 1.267 20 S CA -0.034 58.244 58.200 0.130 0.000 1.065 20 S CB 0.161 63.440 63.200 0.131 0.000 0.807 20 S HN 0.553 nan 8.310 nan 0.000 0.499 21 I N 2.335 122.973 120.570 0.114 0.000 2.850 21 I HA -0.166 4.005 4.170 0.001 0.000 0.266 21 I C 1.807 178.027 176.117 0.172 0.000 1.257 21 I CA 1.405 62.768 61.300 0.106 0.000 1.465 21 I CB -0.333 37.689 38.000 0.036 0.000 1.091 21 I HN 0.709 nan 8.210 nan 0.000 0.467 22 A N 0.745 123.671 122.820 0.177 0.000 1.935 22 A HA -0.125 4.195 4.320 0.001 0.000 0.214 22 A C 2.065 179.756 177.584 0.179 0.000 1.178 22 A CA 0.858 52.984 52.037 0.148 0.000 0.640 22 A CB -1.004 18.063 19.000 0.111 0.000 0.825 22 A HN 0.582 nan 8.150 nan 0.000 0.447 23 F N 0.888 120.905 119.950 0.111 0.000 2.126 23 F HA -0.254 4.273 4.527 0.002 0.000 0.299 23 F C 2.403 178.189 175.800 -0.024 0.000 1.096 23 F CA 2.262 60.289 58.000 0.046 0.000 1.255 23 F CB -0.302 38.728 39.000 0.051 0.000 0.997 23 F HN 0.417 nan 8.300 nan 0.000 0.479 24 H N -0.468 118.666 119.070 0.108 0.000 2.462 24 H HA -0.058 4.498 4.556 0.001 0.000 0.292 24 H C 2.427 177.727 175.328 -0.047 0.000 1.049 24 H CA 1.619 57.676 56.048 0.015 0.000 1.334 24 H CB -0.073 29.742 29.762 0.089 0.000 1.404 24 H HN 0.348 nan 8.280 nan 0.000 0.544 25 I N 0.839 121.459 120.570 0.083 0.000 2.162 25 I HA -0.203 3.968 4.170 0.001 0.000 0.238 25 I C 2.904 178.998 176.117 -0.039 0.000 1.076 25 I CA 0.861 62.183 61.300 0.036 0.000 1.353 25 I CB -0.352 37.681 38.000 0.055 0.000 1.063 25 I HN 0.133 nan 8.210 nan 0.000 0.408 26 A N 0.826 123.598 122.820 -0.080 0.000 1.927 26 A HA -0.313 4.008 4.320 0.001 0.000 0.220 26 A C 2.440 179.903 177.584 -0.200 0.000 1.185 26 A CA 2.291 54.248 52.037 -0.134 0.000 0.639 26 A CB -0.828 18.075 19.000 -0.162 0.000 0.820 26 A HN 0.403 nan 8.150 nan 0.000 0.451 27 R N -0.558 119.750 120.500 -0.321 0.000 2.062 27 R HA -0.084 4.256 4.340 0.001 0.000 0.231 27 R C 1.989 178.197 176.300 -0.154 0.000 1.136 27 R CA 1.838 57.754 56.100 -0.307 0.000 0.948 27 R CB -0.500 29.542 30.300 -0.429 0.000 0.845 27 R HN 0.300 nan 8.270 nan 0.000 0.430 28 V N 1.487 121.339 119.914 -0.103 0.000 2.392 28 V HA -0.252 3.868 4.120 0.001 0.000 0.249 28 V C 2.534 178.608 176.094 -0.034 0.000 1.059 28 V CA 1.876 64.149 62.300 -0.045 0.000 1.051 28 V CB -0.794 31.024 31.823 -0.008 0.000 0.658 28 V HN 0.556 nan 8.190 nan 0.000 0.455 29 A N -0.876 121.922 122.820 -0.038 0.000 1.845 29 A HA -0.307 4.013 4.320 0.001 0.000 0.215 29 A C 2.194 179.762 177.584 -0.026 0.000 1.195 29 A CA 2.042 54.068 52.037 -0.020 0.000 0.616 29 A CB -0.607 18.382 19.000 -0.019 0.000 0.832 29 A HN 0.558 nan 8.150 nan 0.000 0.443 30 Q N -0.917 118.853 119.800 -0.050 0.000 2.181 30 Q HA -0.214 4.127 4.340 0.001 0.000 0.205 30 Q C 1.950 177.928 176.000 -0.036 0.000 0.980 30 Q CA 1.588 57.364 55.803 -0.046 0.000 0.862 30 Q CB -0.121 28.575 28.738 -0.069 0.000 0.905 30 Q HN 0.788 nan 8.270 nan 0.000 0.429 31 E N -0.180 119.996 120.200 -0.041 0.000 2.268 31 E HA -0.185 4.166 4.350 0.001 0.000 0.195 31 E C 1.236 177.828 176.600 -0.013 0.000 0.995 31 E CA 0.632 57.014 56.400 -0.029 0.000 0.836 31 E CB 0.272 29.952 29.700 -0.033 0.000 0.763 31 E HN 0.133 nan 8.360 nan 0.000 0.491 32 Q N -1.117 118.680 119.800 -0.006 0.000 2.280 32 Q HA 0.163 4.503 4.340 0.001 0.000 0.201 32 Q C 0.265 176.274 176.000 0.015 0.000 0.890 32 Q CA 0.523 56.331 55.803 0.010 0.000 0.947 32 Q CB 1.282 30.032 28.738 0.020 0.000 1.081 32 Q HN 0.308 nan 8.270 nan 0.000 0.502 33 G N -0.659 108.144 108.800 0.006 0.000 2.165 33 G HA2 -0.149 3.811 3.960 0.001 0.000 0.226 33 G HA3 -0.149 3.811 3.960 0.001 0.000 0.226 33 G C -0.094 174.811 174.900 0.010 0.000 1.035 33 G CA 0.038 45.143 45.100 0.008 0.000 0.744 33 G HN 0.514 nan 8.290 nan 0.000 0.501 34 A N -0.239 122.584 122.820 0.005 0.000 2.317 34 A HA 0.782 5.102 4.320 0.001 0.000 0.327 34 A C 0.339 177.923 177.584 -0.000 0.000 1.178 34 A CA -0.343 51.697 52.037 0.006 0.000 0.817 34 A CB 1.055 20.060 19.000 0.008 0.000 1.189 34 A HN 0.422 nan 8.150 nan 0.000 0.489 35 Q N 2.622 122.423 119.800 0.003 0.000 2.314 35 Q HA 0.330 4.670 4.340 0.001 0.000 0.257 35 Q C -0.943 175.057 176.000 0.001 0.000 0.975 35 Q CA -0.186 55.617 55.803 0.001 0.000 0.933 35 Q CB 0.456 29.197 28.738 0.004 0.000 1.195 35 Q HN 0.656 nan 8.270 nan 0.000 0.426 36 L N 3.072 124.293 121.223 -0.003 0.000 2.400 36 L HA 0.620 4.961 4.340 0.001 0.000 0.264 36 L C -0.083 176.790 176.870 0.005 0.000 1.061 36 L CA -0.730 54.109 54.840 -0.001 0.000 0.799 36 L CB 1.684 43.736 42.059 -0.013 0.000 1.240 36 L HN 0.377 nan 8.230 nan 0.000 0.461 37 V N 1.752 121.673 119.914 0.011 0.000 2.808 37 V HA 0.497 4.617 4.120 0.001 0.000 0.308 37 V C -0.285 175.823 176.094 0.024 0.000 1.099 37 V CA -0.583 61.727 62.300 0.018 0.000 0.920 37 V CB 2.469 34.305 31.823 0.021 0.000 1.014 37 V HN 0.511 nan 8.190 nan 0.000 0.425 38 L N 1.997 123.239 121.223 0.030 0.000 2.303 38 L HA 0.848 5.188 4.340 0.001 0.000 0.266 38 L C 0.006 176.905 176.870 0.048 0.000 1.011 38 L CA -0.426 54.438 54.840 0.040 0.000 0.818 38 L CB 2.426 44.511 42.059 0.045 0.000 1.326 38 L HN 0.594 nan 8.230 nan 0.000 0.435 39 T N -0.106 114.481 114.554 0.055 0.000 2.876 39 T HA 0.699 5.050 4.350 0.001 0.000 0.289 39 T C -0.240 174.501 174.700 0.070 0.000 1.014 39 T CA -0.541 61.596 62.100 0.061 0.000 0.986 39 T CB 1.950 70.852 68.868 0.056 0.000 1.021 39 T HN 0.794 nan 8.240 nan 0.000 0.458 40 G N 0.445 109.293 108.800 0.079 0.000 2.714 40 G HA2 0.683 4.644 3.960 0.001 0.000 0.292 40 G HA3 0.683 4.644 3.960 0.001 0.000 0.292 40 G C -0.784 174.201 174.900 0.141 0.000 1.308 40 G CA -0.552 44.606 45.100 0.097 0.000 0.964 40 G HN 0.552 nan 8.290 nan 0.000 0.484 41 F N -0.369 119.556 119.950 -0.043 0.000 2.223 41 F HA 0.274 4.802 4.527 0.000 0.000 0.229 41 F C 1.732 177.490 175.800 -0.069 0.000 1.066 41 F CA 1.401 59.352 58.000 -0.082 0.000 1.199 41 F CB 0.619 39.565 39.000 -0.091 0.000 1.539 41 F HN 0.443 nan 8.300 nan 0.000 0.554 42 D N -0.493 119.629 120.400 -0.462 0.000 2.504 42 D HA 0.075 4.715 4.640 0.001 0.000 0.276 42 D C 0.373 176.573 176.300 -0.166 0.000 1.073 42 D CA 0.109 53.820 54.000 -0.483 0.000 0.905 42 D CB -0.291 40.080 40.800 -0.715 0.000 1.350 42 D HN 0.218 nan 8.370 nan 0.000 0.496 43 R N 1.333 121.807 120.500 -0.044 0.000 2.608 43 R HA 0.217 4.558 4.340 0.001 0.000 0.277 43 R C 0.848 177.152 176.300 0.007 0.000 1.341 43 R CA -0.367 55.729 56.100 -0.007 0.000 1.199 43 R CB 0.901 31.220 30.300 0.031 0.000 1.156 43 R HN 0.136 nan 8.270 nan 0.000 0.558 44 L N 1.295 122.511 121.223 -0.012 0.000 2.071 44 L HA -0.035 4.306 4.340 0.001 0.000 0.201 44 L C 2.263 179.140 176.870 0.012 0.000 1.076 44 L CA 1.437 56.280 54.840 0.005 0.000 0.755 44 L CB -0.567 41.491 42.059 -0.003 0.000 0.915 44 L HN 0.529 nan 8.230 nan 0.000 0.445 45 R N 0.104 120.605 120.500 0.003 0.000 2.154 45 R HA -0.204 4.136 4.340 0.001 0.000 0.248 45 R C 2.139 178.444 176.300 0.009 0.000 1.155 45 R CA 1.107 57.211 56.100 0.006 0.000 0.979 45 R CB -0.938 29.361 30.300 -0.000 0.000 0.869 45 R HN 0.332 nan 8.270 nan 0.000 0.452 46 L N 0.903 122.132 121.223 0.009 0.000 2.005 46 L HA -0.119 4.222 4.340 0.001 0.000 0.207 46 L C 2.335 179.214 176.870 0.016 0.000 1.072 46 L CA 1.494 56.340 54.840 0.010 0.000 0.744 46 L CB -0.240 41.826 42.059 0.012 0.000 0.895 46 L HN 0.185 nan 8.230 nan 0.000 0.433 47 I N -3.207 117.380 120.570 0.029 0.000 2.928 47 I HA -0.149 4.021 4.170 0.001 0.000 0.266 47 I C 2.252 178.398 176.117 0.049 0.000 1.234 47 I CA 0.780 62.106 61.300 0.042 0.000 1.483 47 I CB -0.427 37.609 38.000 0.061 0.000 1.097 47 I HN 0.377 nan 8.210 nan 0.000 0.455 48 Q N 1.729 121.552 119.800 0.038 0.000 2.124 48 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 48 Q C 2.344 178.367 176.000 0.038 0.000 0.977 48 Q CA 1.579 57.405 55.803 0.038 0.000 0.850 48 Q CB -0.312 28.442 28.738 0.026 0.000 0.901 48 Q HN 0.599 nan 8.270 nan 0.000 0.429 49 R N 0.197 120.714 120.500 0.028 0.000 2.066 49 R HA -0.078 4.263 4.340 0.001 0.000 0.232 49 R C 2.353 178.672 176.300 0.032 0.000 1.131 49 R CA 1.008 57.122 56.100 0.023 0.000 0.955 49 R CB -0.335 29.970 30.300 0.008 0.000 0.851 49 R HN 0.239 nan 8.270 nan 0.000 0.432 50 I N 0.882 121.467 120.570 0.025 0.000 2.208 50 I HA -0.283 3.887 4.170 0.001 0.000 0.245 50 I C 2.432 178.643 176.117 0.156 0.000 1.097 50 I CA 2.006 63.315 61.300 0.015 0.000 1.363 50 I CB -0.473 37.501 38.000 -0.043 0.000 1.051 50 I HN 0.376 nan 8.210 nan 0.000 0.413 51 T N -2.945 111.706 114.554 0.162 0.000 2.904 51 T HA -0.147 4.204 4.350 0.001 0.000 0.267 51 T C 1.572 176.348 174.700 0.127 0.000 1.059 51 T CA 0.945 63.158 62.100 0.189 0.000 1.137 51 T CB -0.400 68.539 68.868 0.119 0.000 0.879 51 T HN 0.232 nan 8.240 nan 0.000 0.467 52 D N 1.129 121.582 120.400 0.089 0.000 2.389 52 D HA -0.042 4.599 4.640 0.001 0.000 0.221 52 D C 1.947 178.288 176.300 0.067 0.000 0.974 52 D CA 0.473 54.509 54.000 0.060 0.000 0.923 52 D CB 0.026 40.851 40.800 0.042 0.000 0.892 52 D HN 0.352 nan 8.370 nan 0.000 0.518 53 R N -0.172 120.396 120.500 0.114 0.000 2.280 53 R HA 0.135 4.476 4.340 0.001 0.000 0.195 53 R C 0.822 177.185 176.300 0.106 0.000 0.935 53 R CA -0.141 56.033 56.100 0.122 0.000 1.033 53 R CB -0.056 30.344 30.300 0.166 0.000 0.964 53 R HN 0.193 nan 8.270 nan 0.000 0.489 54 L N 1.941 123.202 121.223 0.064 0.000 2.483 54 L HA 0.036 4.377 4.340 0.001 0.000 0.276 54 L C -1.037 175.802 176.870 -0.052 0.000 1.213 54 L CA -1.060 53.734 54.840 -0.077 0.000 0.843 54 L CB 0.054 42.025 42.059 -0.146 0.000 1.107 54 L HN -0.142 nan 8.230 nan 0.000 0.487 55 P HA -0.240 nan 4.420 nan 0.000 0.219 55 P C -0.300 176.981 177.300 -0.031 0.000 1.151 55 P CA 1.701 64.771 63.100 -0.049 0.000 0.850 55 P CB 0.178 31.840 31.700 -0.064 0.000 0.784 56 A N -3.161 119.639 122.820 -0.034 0.000 2.609 56 A HA 0.578 4.899 4.320 0.001 0.000 0.291 56 A C -1.070 176.505 177.584 -0.015 0.000 1.096 56 A CA -0.783 51.243 52.037 -0.019 0.000 0.684 56 A CB 0.976 19.965 19.000 -0.019 0.000 1.282 56 A HN -0.284 nan 8.150 nan 0.000 0.412 57 K N 0.184 120.581 120.400 -0.006 0.000 2.326 57 K HA 0.655 4.976 4.320 0.001 0.000 0.275 57 K C -0.114 176.486 176.600 -0.001 0.000 1.018 57 K CA 0.947 57.235 56.287 0.001 0.000 0.962 57 K CB 1.103 33.605 32.500 0.005 0.000 0.953 57 K HN 1.201 nan 8.250 nan 0.000 0.475 58 A N 2.989 125.812 122.820 0.004 0.000 2.574 58 A HA 0.594 4.915 4.320 0.001 0.000 0.297 58 A C -2.614 174.979 177.584 0.014 0.000 1.062 58 A CA -1.367 50.673 52.037 0.006 0.000 0.686 58 A CB 0.797 19.797 19.000 -0.001 0.000 1.285 58 A HN 0.590 nan 8.150 nan 0.000 0.403 59 P HA 0.519 nan 4.420 nan 0.000 0.274 59 P C -1.224 176.092 177.300 0.027 0.000 1.256 59 P CA -0.252 62.860 63.100 0.020 0.000 0.795 59 P CB 0.903 32.614 31.700 0.018 0.000 1.038 60 L N 1.104 122.345 121.223 0.030 0.000 2.446 60 L HA 0.390 4.731 4.340 0.001 0.000 0.268 60 L C -1.122 175.772 176.870 0.041 0.000 0.975 60 L CA -0.426 54.437 54.840 0.038 0.000 0.848 60 L CB 0.794 42.877 42.059 0.040 0.000 1.225 60 L HN 0.201 nan 8.230 nan 0.000 0.410 61 L N 3.577 124.829 121.223 0.048 0.000 2.309 61 L HA 0.530 4.871 4.340 0.001 0.000 0.282 61 L C 0.289 177.206 176.870 0.079 0.000 1.036 61 L CA -0.527 54.348 54.840 0.058 0.000 0.806 61 L CB 1.645 43.739 42.059 0.057 0.000 1.220 61 L HN 0.578 nan 8.230 nan 0.000 0.429 62 E N 3.382 123.642 120.200 0.100 0.000 2.290 62 E HA 0.315 4.665 4.350 0.001 0.000 0.277 62 E C -1.324 175.402 176.600 0.211 0.000 1.035 62 E CA -0.581 55.898 56.400 0.130 0.000 0.873 62 E CB 1.081 30.868 29.700 0.144 0.000 1.029 62 E HN 0.383 nan 8.360 nan 0.000 0.419 63 L N 5.627 126.902 121.223 0.087 0.000 2.529 63 L HA 0.298 4.638 4.340 0.001 0.000 0.260 63 L C -1.562 175.221 176.870 -0.145 0.000 0.997 63 L CA -0.569 54.273 54.840 0.004 0.000 0.885 63 L CB 1.553 43.658 42.059 0.077 0.000 1.185 63 L HN 0.405 nan 8.230 nan 0.000 0.442 64 D N 3.348 123.405 120.400 -0.572 0.000 2.380 64 D HA 0.094 4.735 4.640 0.001 0.000 0.230 64 D C 1.130 177.343 176.300 -0.145 0.000 1.154 64 D CA 0.029 53.889 54.000 -0.233 0.000 0.859 64 D CB 1.598 42.182 40.800 -0.360 0.000 1.045 64 D HN 0.347 nan 8.370 nan 0.000 0.495 65 V N 4.186 124.090 119.914 -0.016 0.000 2.546 65 V HA -0.247 3.873 4.120 0.001 0.000 0.254 65 V C 1.974 178.103 176.094 0.058 0.000 1.076 65 V CA 1.939 64.268 62.300 0.049 0.000 1.087 65 V CB -0.229 31.642 31.823 0.080 0.000 0.674 65 V HN 0.649 nan 8.190 nan 0.000 0.470 66 Q N -0.909 118.859 119.800 -0.052 0.000 2.389 66 Q HA 0.025 4.366 4.340 0.001 0.000 0.204 66 Q C 1.019 177.037 176.000 0.031 0.000 0.944 66 Q CA 0.029 55.749 55.803 -0.139 0.000 0.908 66 Q CB 0.044 28.589 28.738 -0.321 0.000 1.002 66 Q HN 0.603 nan 8.270 nan 0.000 0.493 67 N N 1.148 119.883 118.700 0.058 0.000 2.408 67 N HA -0.016 4.724 4.740 0.001 0.000 0.257 67 N C 0.144 175.779 175.510 0.209 0.000 1.064 67 N CA -0.021 53.123 53.050 0.156 0.000 0.952 67 N CB 1.084 39.730 38.487 0.265 0.000 1.093 67 N HN 0.063 nan 8.380 nan 0.000 0.490 68 E N 2.622 122.917 120.200 0.158 0.000 2.049 68 E HA -0.246 4.105 4.350 0.001 0.000 0.198 68 E C 1.091 177.762 176.600 0.118 0.000 1.007 68 E CA 1.812 58.292 56.400 0.133 0.000 0.809 68 E CB 0.163 29.921 29.700 0.097 0.000 0.749 68 E HN 0.671 nan 8.360 nan 0.000 0.450 69 E N -0.875 119.379 120.200 0.090 0.000 2.086 69 E HA -0.276 4.075 4.350 0.001 0.000 0.200 69 E C 2.094 178.695 176.600 0.002 0.000 1.012 69 E CA 1.694 58.102 56.400 0.013 0.000 0.812 69 E CB -0.350 29.315 29.700 -0.059 0.000 0.743 69 E HN 0.481 nan 8.360 nan 0.000 0.453 70 H N 0.426 119.517 119.070 0.036 0.000 2.293 70 H HA -0.051 4.505 4.556 0.001 0.000 0.300 70 H C 2.146 177.501 175.328 0.045 0.000 1.082 70 H CA 1.253 57.324 56.048 0.039 0.000 1.308 70 H CB -0.192 29.599 29.762 0.048 0.000 1.375 70 H HN 0.044 nan 8.280 nan 0.000 0.495 71 L N -0.180 121.162 121.223 0.198 0.000 2.265 71 L HA -0.162 4.178 4.340 0.001 0.000 0.215 71 L C 2.421 179.343 176.870 0.086 0.000 1.117 71 L CA 0.721 55.640 54.840 0.131 0.000 0.782 71 L CB -0.309 41.831 42.059 0.134 0.000 0.914 71 L HN 0.381 nan 8.230 nan 0.000 0.441 72 A N -1.151 121.713 122.820 0.073 0.000 1.887 72 A HA -0.067 4.253 4.320 0.001 0.000 0.212 72 A C 2.421 180.025 177.584 0.032 0.000 1.198 72 A CA 1.159 53.223 52.037 0.046 0.000 0.628 72 A CB -0.315 18.706 19.000 0.035 0.000 0.847 72 A HN 0.296 nan 8.150 nan 0.000 0.449 73 S N 0.205 115.919 115.700 0.023 0.000 2.423 73 S HA -0.048 4.423 4.470 0.001 0.000 0.231 73 S C 1.776 176.392 174.600 0.026 0.000 1.014 73 S CA 0.848 59.051 58.200 0.007 0.000 0.965 73 S CB -0.448 62.733 63.200 -0.033 0.000 0.785 73 S HN 0.472 nan 8.310 nan 0.000 0.495 74 L N 1.395 122.649 121.223 0.051 0.000 1.976 74 L HA -0.315 4.025 4.340 0.001 0.000 0.223 74 L C 2.783 179.676 176.870 0.038 0.000 1.081 74 L CA 1.808 56.682 54.840 0.056 0.000 0.784 74 L CB -0.796 41.304 42.059 0.068 0.000 0.896 74 L HN 0.398 nan 8.230 nan 0.000 0.438 75 A N -0.548 122.292 122.820 0.032 0.000 1.958 75 A HA -0.226 4.095 4.320 0.001 0.000 0.221 75 A C 2.217 179.814 177.584 0.022 0.000 1.178 75 A CA 2.112 54.164 52.037 0.026 0.000 0.642 75 A CB -1.220 17.796 19.000 0.026 0.000 0.816 75 A HN 0.602 nan 8.150 nan 0.000 0.453 76 G N -1.230 107.581 108.800 0.019 0.000 2.411 76 G HA2 -0.097 3.864 3.960 0.001 0.000 0.213 76 G HA3 -0.097 3.864 3.960 0.001 0.000 0.213 76 G C 1.703 176.611 174.900 0.014 0.000 1.166 76 G CA 0.560 45.668 45.100 0.014 0.000 0.802 76 G HN 0.527 nan 8.290 nan 0.000 0.533 77 R N 0.100 120.610 120.500 0.017 0.000 2.103 77 R HA -0.086 4.255 4.340 0.001 0.000 0.242 77 R C 2.589 178.902 176.300 0.020 0.000 1.142 77 R CA 1.391 57.502 56.100 0.018 0.000 0.960 77 R CB -0.667 29.648 30.300 0.024 0.000 0.858 77 R HN 0.311 nan 8.270 nan 0.000 0.439 78 V N 0.922 120.850 119.914 0.024 0.000 2.343 78 V HA -0.234 3.887 4.120 0.001 0.000 0.247 78 V C 2.298 178.402 176.094 0.017 0.000 1.051 78 V CA 2.317 64.630 62.300 0.022 0.000 1.036 78 V CB -0.833 31.004 31.823 0.023 0.000 0.654 78 V HN 0.462 nan 8.190 nan 0.000 0.451 79 T N 1.097 115.660 114.554 0.016 0.000 2.708 79 T HA -0.251 4.100 4.350 0.001 0.000 0.266 79 T C 1.741 176.447 174.700 0.010 0.000 1.037 79 T CA 1.773 63.881 62.100 0.013 0.000 1.146 79 T CB -0.443 68.432 68.868 0.012 0.000 0.865 79 T HN 0.848 nan 8.240 nan 0.000 0.435 80 E N 2.383 122.589 120.200 0.010 0.000 2.110 80 E HA -0.073 4.278 4.350 0.001 0.000 0.193 80 E C 2.449 179.055 176.600 0.009 0.000 0.988 80 E CA 1.035 57.440 56.400 0.008 0.000 0.804 80 E CB -0.531 29.174 29.700 0.007 0.000 0.745 80 E HN 0.521 nan 8.360 nan 0.000 0.458 81 A N 2.008 124.835 122.820 0.011 0.000 1.845 81 A HA -0.143 4.178 4.320 0.001 0.000 0.215 81 A C 2.288 179.878 177.584 0.010 0.000 1.195 81 A CA 1.867 53.911 52.037 0.012 0.000 0.616 81 A CB -0.707 18.302 19.000 0.015 0.000 0.832 81 A HN 0.423 nan 8.150 nan 0.000 0.443 82 I N -2.805 117.771 120.570 0.011 0.000 3.684 82 I HA 0.489 4.660 4.170 0.001 0.000 0.304 82 I C 0.902 177.024 176.117 0.008 0.000 1.278 82 I CA 0.203 61.508 61.300 0.009 0.000 1.272 82 I CB -0.835 37.171 38.000 0.010 0.000 1.029 82 I HN 0.541 nan 8.210 nan 0.000 0.458 83 G N 1.133 109.937 108.800 0.007 0.000 3.055 83 G HA2 0.239 4.200 3.960 0.001 0.000 0.686 83 G HA3 0.239 4.200 3.960 0.001 0.000 0.686 83 G C -0.236 174.667 174.900 0.006 0.000 1.087 83 G CA -0.701 44.403 45.100 0.006 0.000 0.779 83 G HN 0.761 nan 8.290 nan 0.000 0.599 84 A N 1.111 123.934 122.820 0.005 0.000 2.488 84 A HA 0.799 5.120 4.320 0.001 0.000 0.249 84 A C 1.851 179.438 177.584 0.004 0.000 1.083 84 A CA 1.845 53.885 52.037 0.005 0.000 0.768 84 A CB 0.413 19.415 19.000 0.004 0.000 1.017 84 A HN 2.955 nan 8.150 nan 0.000 0.496 85 G N 2.007 110.810 108.800 0.005 0.000 2.179 85 G HA2 -0.188 3.773 3.960 0.001 0.000 0.220 85 G HA3 -0.188 3.773 3.960 0.001 0.000 0.220 85 G C -0.040 174.862 174.900 0.004 0.000 0.990 85 G CA 0.057 45.159 45.100 0.003 0.000 0.646 85 G HN 0.782 nan 8.290 nan 0.000 0.517 86 N N 0.991 119.694 118.700 0.006 0.000 2.400 86 N HA 0.464 5.205 4.740 0.001 0.000 0.288 86 N C -0.326 175.189 175.510 0.009 0.000 1.024 86 N CA -0.225 52.829 53.050 0.006 0.000 0.894 86 N CB 1.460 39.951 38.487 0.006 0.000 1.173 86 N HN 0.313 nan 8.380 nan 0.000 0.487 87 K N 1.267 121.673 120.400 0.009 0.000 2.156 87 K HA 0.431 4.751 4.320 0.001 0.000 0.250 87 K C -0.023 176.584 176.600 0.012 0.000 0.955 87 K CA -0.807 55.488 56.287 0.013 0.000 0.855 87 K CB 2.012 34.522 32.500 0.016 0.000 1.101 87 K HN 0.282 nan 8.250 nan 0.000 0.434 88 L N 2.357 123.588 121.223 0.014 0.000 2.410 88 L HA -0.027 4.313 4.340 0.001 0.000 0.273 88 L C 0.219 177.095 176.870 0.010 0.000 1.152 88 L CA 0.380 55.227 54.840 0.011 0.000 0.855 88 L CB 0.486 42.551 42.059 0.010 0.000 1.129 88 L HN 0.676 nan 8.230 nan 0.000 0.463 89 D N 1.564 121.969 120.400 0.009 0.000 2.338 89 D HA 0.158 4.799 4.640 0.001 0.000 0.208 89 D C 0.583 176.888 176.300 0.007 0.000 0.997 89 D CA 0.355 54.360 54.000 0.008 0.000 0.880 89 D CB 0.584 41.389 40.800 0.008 0.000 0.980 89 D HN 0.592 nan 8.370 nan 0.000 0.509 90 G N -0.530 108.275 108.800 0.009 0.000 2.696 90 G HA2 0.548 4.508 3.960 0.001 0.000 0.295 90 G HA3 0.548 4.508 3.960 0.001 0.000 0.295 90 G C -1.648 173.257 174.900 0.008 0.000 1.398 90 G CA -0.464 44.642 45.100 0.010 0.000 0.920 90 G HN -0.059 nan 8.290 nan 0.000 0.492 91 V N 1.379 121.296 119.914 0.006 0.000 2.488 91 V HA 0.411 4.532 4.120 0.001 0.000 0.293 91 V C -0.362 175.755 176.094 0.038 0.000 1.027 91 V CA -0.617 61.686 62.300 0.006 0.000 0.862 91 V CB 1.591 33.390 31.823 -0.040 0.000 1.008 91 V HN 0.643 nan 8.190 nan 0.000 0.428 92 V N 4.305 124.258 119.914 0.065 0.000 2.427 92 V HA 0.399 4.520 4.120 0.001 0.000 0.286 92 V C 0.167 176.353 176.094 0.154 0.000 1.034 92 V CA -0.533 61.831 62.300 0.106 0.000 0.893 92 V CB 1.432 33.303 31.823 0.079 0.000 0.982 92 V HN 0.895 nan 8.190 nan 0.000 0.452 93 H N 3.905 123.040 119.070 0.107 0.000 2.360 93 H HA 0.271 4.828 4.556 0.001 0.000 0.233 93 H C 0.173 175.580 175.328 0.131 0.000 1.473 93 H CA -0.105 56.023 56.048 0.133 0.000 1.352 93 H CB 1.022 30.934 29.762 0.250 0.000 1.493 93 H HN 0.625 nan 8.280 nan 0.000 0.533 94 S N 5.602 121.300 115.700 -0.004 0.000 3.513 94 S HA 0.235 4.706 4.470 0.001 0.000 0.209 94 S C 0.264 174.799 174.600 -0.108 0.000 1.446 94 S CA -0.721 57.474 58.200 -0.009 0.000 1.150 94 S CB -1.164 62.060 63.200 0.040 0.000 1.266 94 S HN 0.637 nan 8.310 nan 0.000 0.502 95 I N -0.858 119.533 120.570 -0.297 0.000 2.730 95 I HA 0.966 5.136 4.170 0.001 0.000 0.298 95 I C -0.407 175.614 176.117 -0.159 0.000 1.089 95 I CA -0.650 60.482 61.300 -0.280 0.000 1.041 95 I CB 1.937 39.697 38.000 -0.401 0.000 1.235 95 I HN 0.355 nan 8.210 nan 0.000 0.423 96 G N 4.497 113.277 108.800 -0.033 0.000 2.556 96 G HA2 0.551 4.512 3.960 0.001 0.000 0.294 96 G HA3 0.551 4.512 3.960 0.001 0.000 0.294 96 G C -2.380 172.611 174.900 0.152 0.000 1.516 96 G CA -0.565 44.580 45.100 0.075 0.000 0.824 96 G HN 0.845 nan 8.290 nan 0.000 0.535 97 F N 0.802 120.745 119.950 -0.011 0.000 2.678 97 F HA 0.874 5.400 4.527 -0.000 0.000 0.308 97 F C -1.409 174.402 175.800 0.018 0.000 1.118 97 F CA -1.172 56.812 58.000 -0.027 0.000 0.959 97 F CB 2.551 41.485 39.000 -0.110 0.000 1.305 97 F HN 0.707 nan 8.300 nan 0.000 0.443 98 M N 7.363 126.259 119.600 -1.174 0.000 2.296 98 M HA 0.408 4.889 4.480 0.001 0.000 0.268 98 M C -2.904 172.822 176.300 -0.956 0.000 1.048 98 M CA -1.948 52.893 55.300 -0.766 0.000 0.966 98 M CB 1.918 34.386 32.600 -0.219 0.000 1.912 98 M HN 0.304 nan 8.290 nan 0.000 0.484 99 P HA 0.108 nan 4.420 nan 0.000 0.270 99 P C -0.197 176.998 177.300 -0.175 0.000 1.223 99 P CA 0.100 63.010 63.100 -0.317 0.000 0.785 99 P CB 0.503 32.159 31.700 -0.073 0.000 0.923 100 Q N 0.441 120.186 119.800 -0.092 0.000 2.118 100 Q HA -0.241 4.099 4.340 0.001 0.000 0.211 100 Q C 1.947 177.931 176.000 -0.027 0.000 0.998 100 Q CA 2.488 58.261 55.803 -0.049 0.000 0.872 100 Q CB -1.599 27.130 28.738 -0.015 0.000 0.925 100 Q HN 0.599 nan 8.270 nan 0.000 0.414 101 T N 0.202 114.745 114.554 -0.018 0.000 2.746 101 T HA -0.104 4.247 4.350 0.001 0.000 0.267 101 T C 1.854 176.578 174.700 0.039 0.000 1.039 101 T CA 1.667 63.771 62.100 0.005 0.000 1.142 101 T CB -0.506 68.357 68.868 -0.008 0.000 0.866 101 T HN 0.518 nan 8.240 nan 0.000 0.444 102 G N 0.119 108.926 108.800 0.012 0.000 2.598 102 G HA2 0.102 4.062 3.960 0.001 0.000 0.215 102 G HA3 0.102 4.062 3.960 0.001 0.000 0.215 102 G C 1.356 176.370 174.900 0.190 0.000 1.131 102 G CA 0.279 45.442 45.100 0.105 0.000 0.785 102 G HN 0.448 nan 8.290 nan 0.000 0.539 103 M N -0.338 119.304 119.600 0.070 0.000 1.907 103 M HA 0.262 4.742 4.480 0.001 0.000 0.174 103 M C 2.419 178.722 176.300 0.005 0.000 1.396 103 M CA 1.447 56.769 55.300 0.038 0.000 1.131 103 M CB -0.294 32.281 32.600 -0.041 0.000 0.867 103 M HN 0.097 nan 8.290 nan 0.000 0.432 104 G N -0.860 107.908 108.800 -0.053 0.000 2.944 104 G HA2 0.135 4.096 3.960 0.001 0.000 0.223 104 G HA3 0.135 4.096 3.960 0.001 0.000 0.223 104 G C 1.296 176.179 174.900 -0.028 0.000 1.071 104 G CA -0.177 44.884 45.100 -0.064 0.000 0.806 104 G HN 0.226 nan 8.290 nan 0.000 0.538 105 I N 1.010 121.572 120.570 -0.015 0.000 2.233 105 I HA 0.060 4.231 4.170 0.001 0.000 0.243 105 I C 0.109 176.235 176.117 0.016 0.000 1.093 105 I CA 0.897 62.195 61.300 -0.004 0.000 1.380 105 I CB -0.338 37.660 38.000 -0.005 0.000 1.067 105 I HN -0.016 nan 8.210 nan 0.000 0.413 106 N N 1.444 120.166 118.700 0.037 0.000 2.443 106 N HA 0.293 5.034 4.740 0.001 0.000 0.295 106 N C -2.374 173.193 175.510 0.095 0.000 1.076 106 N CA -1.409 51.677 53.050 0.060 0.000 0.919 106 N CB 0.923 39.451 38.487 0.067 0.000 1.176 106 N HN 0.070 nan 8.380 nan 0.000 0.487 107 P HA 0.037 nan 4.420 nan 0.000 0.274 107 P C 0.793 178.230 177.300 0.230 0.000 1.237 107 P CA -0.383 62.786 63.100 0.116 0.000 0.793 107 P CB 0.695 32.426 31.700 0.051 0.000 0.977 108 F N 1.952 121.960 119.950 0.096 0.000 2.063 108 F HA -0.305 4.223 4.527 0.002 0.000 0.296 108 F C 1.801 177.918 175.800 0.527 0.000 1.093 108 F CA 2.021 60.150 58.000 0.215 0.000 1.229 108 F CB -0.943 38.074 39.000 0.028 0.000 0.971 108 F HN 0.100 nan 8.300 nan 0.000 0.491 109 F N 0.277 120.305 119.950 0.130 0.000 2.451 109 F HA -0.113 4.414 4.527 0.000 0.000 0.299 109 F C 2.312 178.140 175.800 0.047 0.000 1.101 109 F CA 1.010 59.040 58.000 0.051 0.000 1.436 109 F CB -1.130 37.931 39.000 0.102 0.000 1.074 109 F HN 0.099 nan 8.300 nan 0.000 0.553 110 D N -0.103 120.448 120.400 0.251 0.000 2.349 110 D HA 0.112 4.753 4.640 0.001 0.000 0.215 110 D C 0.879 177.222 176.300 0.072 0.000 1.016 110 D CA 0.236 54.321 54.000 0.141 0.000 0.870 110 D CB 0.172 41.040 40.800 0.114 0.000 0.917 110 D HN 0.056 nan 8.370 nan 0.000 0.524 111 A N 2.866 125.726 122.820 0.067 0.000 2.404 111 A HA 0.348 4.668 4.320 0.001 0.000 0.273 111 A C -2.126 175.359 177.584 -0.165 0.000 1.144 111 A CA -0.972 51.025 52.037 -0.067 0.000 0.806 111 A CB 0.256 19.177 19.000 -0.132 0.000 1.080 111 A HN -0.059 nan 8.150 nan 0.000 0.509 112 P HA 0.041 nan 4.420 nan 0.000 0.278 112 P C 0.219 177.406 177.300 -0.188 0.000 1.238 112 P CA -0.199 62.833 63.100 -0.113 0.000 0.794 112 P CB 0.630 32.292 31.700 -0.063 0.000 0.955 113 Y N 3.221 123.381 120.300 -0.232 0.000 2.228 113 Y HA -0.291 4.259 4.550 0.001 0.000 0.285 113 Y C 2.502 178.287 175.900 -0.192 0.000 1.178 113 Y CA 2.413 60.361 58.100 -0.254 0.000 1.202 113 Y CB -1.038 37.314 38.460 -0.180 0.000 0.974 113 Y HN 0.504 nan 8.280 nan 0.000 0.527 114 A N -0.174 122.522 122.820 -0.206 0.000 1.908 114 A HA -0.220 4.101 4.320 0.001 0.000 0.218 114 A C 2.020 179.452 177.584 -0.254 0.000 1.181 114 A CA 2.158 54.076 52.037 -0.200 0.000 0.627 114 A CB -0.722 18.230 19.000 -0.080 0.000 0.818 114 A HN 0.522 nan 8.150 nan 0.000 0.445 115 D N -0.574 119.681 120.400 -0.242 0.000 2.137 115 D HA -0.042 4.599 4.640 0.001 0.000 0.202 115 D C 2.048 178.162 176.300 -0.310 0.000 0.970 115 D CA 1.239 55.117 54.000 -0.203 0.000 0.837 115 D CB -0.412 40.295 40.800 -0.155 0.000 0.981 115 D HN 0.193 nan 8.370 nan 0.000 0.475 116 V N 0.819 120.424 119.914 -0.514 0.000 2.594 116 V HA -0.193 3.927 4.120 0.001 0.000 0.253 116 V C 2.513 178.255 176.094 -0.587 0.000 1.069 116 V CA 1.525 63.427 62.300 -0.663 0.000 1.082 116 V CB -0.264 30.915 31.823 -1.073 0.000 0.680 116 V HN 0.148 nan 8.190 nan 0.000 0.469 117 S N -0.475 114.778 115.700 -0.745 0.000 2.329 117 S HA -0.193 4.278 4.470 0.001 0.000 0.215 117 S C 2.144 176.621 174.600 -0.206 0.000 1.031 117 S CA 1.558 59.393 58.200 -0.608 0.000 0.985 117 S CB -0.266 62.524 63.200 -0.684 0.000 0.917 117 S HN 0.522 nan 8.310 nan 0.000 0.441 118 K N 0.170 120.489 120.400 -0.136 0.000 2.189 118 K HA -0.161 4.160 4.320 0.001 0.000 0.207 118 K C 1.873 178.527 176.600 0.090 0.000 1.046 118 K CA 1.459 57.747 56.287 0.002 0.000 0.928 118 K CB -0.725 31.792 32.500 0.028 0.000 0.720 118 K HN 0.489 nan 8.250 nan 0.000 0.458 119 G N 1.101 109.919 108.800 0.030 0.000 2.464 119 G HA2 -0.207 3.754 3.960 0.001 0.000 0.214 119 G HA3 -0.207 3.754 3.960 0.001 0.000 0.214 119 G C 1.434 176.399 174.900 0.108 0.000 1.218 119 G CA 0.793 45.936 45.100 0.071 0.000 0.794 119 G HN 0.253 nan 8.290 nan 0.000 0.542 120 I N 0.358 120.968 120.570 0.067 0.000 2.423 120 I HA -0.187 3.984 4.170 0.001 0.000 0.254 120 I C 2.529 178.756 176.117 0.184 0.000 1.151 120 I CA 0.948 62.318 61.300 0.115 0.000 1.421 120 I CB -0.264 37.788 38.000 0.086 0.000 1.079 120 I HN 0.183 nan 8.210 nan 0.000 0.431 121 H N 1.638 120.730 119.070 0.037 0.000 2.299 121 H HA -0.070 4.486 4.556 0.001 0.000 0.302 121 H C 2.157 177.567 175.328 0.138 0.000 1.078 121 H CA 1.809 57.880 56.048 0.038 0.000 1.323 121 H CB -0.060 29.669 29.762 -0.054 0.000 1.381 121 H HN 0.280 nan 8.280 nan 0.000 0.498 122 I N 0.254 120.972 120.570 0.248 0.000 2.761 122 I HA -0.135 4.036 4.170 0.001 0.000 0.261 122 I C 2.176 178.433 176.117 0.234 0.000 1.198 122 I CA 1.182 62.589 61.300 0.177 0.000 1.482 122 I CB -0.124 37.923 38.000 0.079 0.000 1.100 122 I HN 0.249 nan 8.210 nan 0.000 0.445 123 S N 0.149 115.990 115.700 0.234 0.000 2.527 123 S HA 0.313 4.784 4.470 0.001 0.000 0.227 123 S C 1.825 176.559 174.600 0.224 0.000 1.059 123 S CA 0.254 58.591 58.200 0.227 0.000 0.919 123 S CB 0.246 63.540 63.200 0.156 0.000 0.805 123 S HN 0.286 nan 8.310 nan 0.000 0.500 124 A N 1.123 124.062 122.820 0.199 0.000 1.982 124 A HA 0.314 4.635 4.320 0.001 0.000 0.217 124 A C 1.938 179.633 177.584 0.185 0.000 1.457 124 A CA 0.693 52.819 52.037 0.147 0.000 0.654 124 A CB -1.419 17.658 19.000 0.128 0.000 1.150 124 A HN 0.412 nan 8.150 nan 0.000 0.509 125 Y N 2.224 122.575 120.300 0.085 0.000 2.165 125 Y HA -0.255 4.296 4.550 0.002 0.000 0.286 125 Y C 2.898 178.860 175.900 0.104 0.000 1.155 125 Y CA 2.230 60.365 58.100 0.059 0.000 1.164 125 Y CB -0.362 38.090 38.460 -0.013 0.000 0.978 125 Y HN 0.424 nan 8.280 nan 0.000 0.513 126 S N -0.759 115.199 115.700 0.430 0.000 2.407 126 S HA -0.372 4.098 4.470 0.001 0.000 0.235 126 S C 1.973 176.631 174.600 0.098 0.000 1.036 126 S CA 1.561 59.974 58.200 0.355 0.000 1.013 126 S CB -1.491 61.978 63.200 0.449 0.000 0.820 126 S HN 0.675 nan 8.310 nan 0.000 0.476 127 Y N 2.558 122.690 120.300 -0.282 0.000 2.128 127 Y HA -0.047 4.504 4.550 0.001 0.000 0.284 127 Y C 2.715 178.421 175.900 -0.323 0.000 1.154 127 Y CA 1.248 58.971 58.100 -0.628 0.000 1.149 127 Y CB -1.063 37.078 38.460 -0.532 0.000 0.976 127 Y HN 0.366 nan 8.280 nan 0.000 0.505 128 A N -0.256 122.483 122.820 -0.136 0.000 1.858 128 A HA -0.231 4.090 4.320 0.001 0.000 0.216 128 A C 2.429 179.847 177.584 -0.276 0.000 1.190 128 A CA 2.522 54.415 52.037 -0.240 0.000 0.617 128 A CB -1.458 17.343 19.000 -0.332 0.000 0.827 128 A HN 0.591 nan 8.150 nan 0.000 0.443 129 S N -0.618 114.906 115.700 -0.292 0.000 2.419 129 S HA -0.155 4.316 4.470 0.001 0.000 0.235 129 S C 1.928 176.489 174.600 -0.065 0.000 1.019 129 S CA 1.717 59.842 58.200 -0.126 0.000 0.982 129 S CB -0.497 62.742 63.200 0.065 0.000 0.789 129 S HN 0.506 nan 8.310 nan 0.000 0.490 130 M N 1.054 120.595 119.600 -0.098 0.000 2.236 130 M HA 0.127 4.608 4.480 0.001 0.000 0.266 130 M C 2.692 178.892 176.300 -0.165 0.000 1.070 130 M CA 1.142 56.390 55.300 -0.087 0.000 1.137 130 M CB -0.546 32.023 32.600 -0.052 0.000 1.378 130 M HN 0.531 nan 8.290 nan 0.000 0.426 131 A N 0.579 123.233 122.820 -0.277 0.000 1.933 131 A HA -0.218 4.103 4.320 0.001 0.000 0.218 131 A C 2.072 179.540 177.584 -0.194 0.000 1.175 131 A CA 1.960 53.824 52.037 -0.288 0.000 0.628 131 A CB -0.577 18.217 19.000 -0.342 0.000 0.814 131 A HN 0.444 nan 8.150 nan 0.000 0.444 132 K N -0.316 119.994 120.400 -0.149 0.000 1.967 132 K HA -0.040 4.280 4.320 0.001 0.000 0.212 132 K C 2.115 178.685 176.600 -0.049 0.000 1.044 132 K CA 1.255 57.488 56.287 -0.091 0.000 0.942 132 K CB -0.441 32.019 32.500 -0.067 0.000 0.726 132 K HN 0.293 nan 8.250 nan 0.000 0.440 133 A N 0.600 123.403 122.820 -0.029 0.000 2.139 133 A HA -0.131 4.190 4.320 0.001 0.000 0.221 133 A C 1.862 179.445 177.584 -0.002 0.000 1.159 133 A CA 1.496 53.533 52.037 0.001 0.000 0.662 133 A CB -0.360 18.654 19.000 0.024 0.000 0.796 133 A HN 0.422 nan 8.150 nan 0.000 0.463 134 L N -2.235 118.969 121.223 -0.031 0.000 2.749 134 L HA 0.160 4.501 4.340 0.001 0.000 0.242 134 L C 1.868 178.723 176.870 -0.026 0.000 1.103 134 L CA -0.230 54.596 54.840 -0.023 0.000 0.906 134 L CB 0.033 42.071 42.059 -0.036 0.000 1.228 134 L HN 0.199 nan 8.230 nan 0.000 0.517 135 L N 1.511 122.695 121.223 -0.066 0.000 2.013 135 L HA -0.143 4.197 4.340 0.001 0.000 0.212 135 L C -0.332 176.601 176.870 0.106 0.000 1.073 135 L CA 2.414 57.196 54.840 -0.097 0.000 0.753 135 L CB -1.598 40.268 42.059 -0.322 0.000 0.890 135 L HN 0.084 nan 8.230 nan 0.000 0.432 136 P HA -0.140 nan 4.420 nan 0.000 0.217 136 P C 1.490 178.858 177.300 0.114 0.000 1.148 136 P CA 1.510 64.724 63.100 0.189 0.000 0.828 136 P CB -0.112 31.655 31.700 0.112 0.000 0.783 137 I N -6.413 114.201 120.570 0.074 0.000 3.891 137 I HA 0.281 4.452 4.170 0.001 0.000 0.331 137 I C 0.280 176.423 176.117 0.043 0.000 1.406 137 I CA -0.057 61.272 61.300 0.048 0.000 1.139 137 I CB -0.519 37.499 38.000 0.031 0.000 1.056 137 I HN -0.201 nan 8.210 nan 0.000 0.399 138 M N 1.562 121.198 119.600 0.060 0.000 2.318 138 M HA 0.355 4.836 4.480 0.001 0.000 0.347 138 M C -0.244 176.088 176.300 0.053 0.000 1.175 138 M CA -0.440 54.886 55.300 0.043 0.000 1.075 138 M CB 1.015 33.629 32.600 0.024 0.000 1.614 138 M HN 0.076 nan 8.290 nan 0.000 0.456 139 N N 2.666 121.385 118.700 0.031 0.000 2.518 139 N HA 0.302 5.043 4.740 0.001 0.000 0.266 139 N C -2.499 173.029 175.510 0.029 0.000 1.196 139 N CA -1.189 51.876 53.050 0.025 0.000 0.947 139 N CB 0.290 38.784 38.487 0.011 0.000 1.098 139 N HN 0.252 nan 8.380 nan 0.000 0.450 140 P HA 0.130 nan 4.420 nan 0.000 0.271 140 P C 0.630 177.934 177.300 0.007 0.000 1.216 140 P CA 0.449 63.566 63.100 0.028 0.000 0.776 140 P CB 0.579 32.290 31.700 0.019 0.000 0.881 141 G N 1.502 110.304 108.800 0.004 0.000 2.141 141 G HA2 -0.144 3.817 3.960 0.001 0.000 0.242 141 G HA3 -0.144 3.817 3.960 0.001 0.000 0.242 141 G C 0.626 175.520 174.900 -0.011 0.000 0.982 141 G CA -0.229 44.862 45.100 -0.014 0.000 0.662 141 G HN 0.865 nan 8.290 nan 0.000 0.527 142 G N -0.785 108.015 108.800 0.000 0.000 2.588 142 G HA2 0.631 4.592 3.960 0.001 0.000 0.278 142 G HA3 0.631 4.592 3.960 0.001 0.000 0.278 142 G C 0.056 174.954 174.900 -0.003 0.000 1.307 142 G CA 0.702 45.802 45.100 -0.000 0.000 1.016 142 G HN 1.423 nan 8.290 nan 0.000 0.503 143 S N -1.253 114.445 115.700 -0.003 0.000 2.603 143 S HA 0.526 4.996 4.470 0.001 0.000 0.274 143 S C -0.936 173.662 174.600 -0.003 0.000 1.168 143 S CA -0.727 57.474 58.200 0.002 0.000 0.963 143 S CB 0.715 63.927 63.200 0.019 0.000 1.078 143 S HN 0.458 nan 8.310 nan 0.000 0.477 144 I N 4.028 124.592 120.570 -0.010 0.000 2.404 144 I HA 0.665 4.836 4.170 0.001 0.000 0.293 144 I C -0.589 175.572 176.117 0.072 0.000 0.992 144 I CA -0.956 60.326 61.300 -0.030 0.000 1.149 144 I CB 1.888 39.804 38.000 -0.140 0.000 1.315 144 I HN 0.392 nan 8.210 nan 0.000 0.446 145 V N 5.032 125.021 119.914 0.124 0.000 2.760 145 V HA 0.831 4.952 4.120 0.001 0.000 0.309 145 V C -0.305 175.990 176.094 0.334 0.000 1.077 145 V CA -0.117 62.306 62.300 0.206 0.000 0.910 145 V CB 2.093 33.985 31.823 0.115 0.000 1.008 145 V HN 0.850 nan 8.190 nan 0.000 0.424 146 G N 5.877 114.872 108.800 0.324 0.000 2.452 146 G HA2 0.600 4.561 3.960 0.001 0.000 0.324 146 G HA3 0.600 4.561 3.960 0.001 0.000 0.324 146 G C -0.753 174.197 174.900 0.083 0.000 1.214 146 G CA -0.855 44.409 45.100 0.273 0.000 0.947 146 G HN 0.517 nan 8.290 nan 0.000 0.478 147 M N 2.501 122.170 119.600 0.115 0.000 2.146 147 M HA 0.302 4.783 4.480 0.001 0.000 0.357 147 M C -0.284 176.021 176.300 0.009 0.000 1.261 147 M CA -0.318 55.014 55.300 0.054 0.000 1.106 147 M CB 0.916 33.559 32.600 0.071 0.000 1.612 147 M HN 0.769 nan 8.290 nan 0.000 0.470 148 D N 3.802 124.183 120.400 -0.033 0.000 2.610 148 D HA 0.604 5.245 4.640 0.001 0.000 0.271 148 D C -1.890 174.400 176.300 -0.016 0.000 1.174 148 D CA -0.370 53.571 54.000 -0.098 0.000 0.949 148 D CB 2.572 43.255 40.800 -0.195 0.000 1.430 148 D HN 0.381 nan 8.370 nan 0.000 0.467 149 F N -0.359 119.543 119.950 -0.080 0.000 2.588 149 F HA 0.409 4.936 4.527 0.001 0.000 0.310 149 F C -0.523 175.270 175.800 -0.011 0.000 1.082 149 F CA -1.167 56.794 58.000 -0.064 0.000 0.929 149 F CB 0.978 39.898 39.000 -0.133 0.000 1.254 149 F HN 0.018 nan 8.300 nan 0.000 0.455 150 D N 3.612 124.184 120.400 0.287 0.000 2.479 150 D HA 0.160 4.801 4.640 0.001 0.000 0.257 150 D C -1.970 174.449 176.300 0.198 0.000 1.230 150 D CA -1.056 53.069 54.000 0.209 0.000 0.912 150 D CB 1.036 41.980 40.800 0.239 0.000 1.130 150 D HN 0.401 nan 8.370 nan 0.000 0.515 151 P HA 0.099 nan 4.420 nan 0.000 0.282 151 P C 0.847 178.165 177.300 0.030 0.000 1.373 151 P CA -0.102 63.018 63.100 0.032 0.000 1.001 151 P CB 0.405 32.053 31.700 -0.087 0.000 1.489 152 S N -0.534 115.188 115.700 0.035 0.000 2.419 152 S HA -0.040 4.430 4.470 0.001 0.000 0.233 152 S C 0.988 175.593 174.600 0.008 0.000 1.016 152 S CA 0.613 58.824 58.200 0.018 0.000 0.974 152 S CB -0.500 62.712 63.200 0.019 0.000 0.786 152 S HN 0.097 nan 8.310 nan 0.000 0.492 153 R N 0.854 121.365 120.500 0.019 0.000 2.562 153 R HA 0.705 5.045 4.340 0.001 0.000 0.298 153 R C -0.594 175.712 176.300 0.010 0.000 0.961 153 R CA -0.216 55.885 56.100 0.001 0.000 0.881 153 R CB 1.628 31.923 30.300 -0.008 0.000 1.159 153 R HN 0.275 nan 8.270 nan 0.000 0.450 154 A N 4.332 127.136 122.820 -0.026 0.000 2.477 154 A HA 0.406 4.727 4.320 0.001 0.000 0.246 154 A C 0.093 177.668 177.584 -0.015 0.000 1.078 154 A CA -0.011 51.998 52.037 -0.047 0.000 0.770 154 A CB 0.093 19.026 19.000 -0.112 0.000 1.011 154 A HN 0.819 nan 8.150 nan 0.000 0.494 155 M N 2.943 122.554 119.600 0.020 0.000 2.550 155 M HA 0.721 5.201 4.480 0.001 0.000 0.292 155 M C -2.924 173.405 176.300 0.049 0.000 1.221 155 M CA -1.889 53.443 55.300 0.053 0.000 0.873 155 M CB 2.310 34.984 32.600 0.123 0.000 1.727 155 M HN 0.416 nan 8.290 nan 0.000 0.459 156 P HA 0.403 nan 4.420 nan 0.000 0.274 156 P C 0.246 177.538 177.300 -0.013 0.000 1.237 156 P CA 0.726 63.825 63.100 -0.003 0.000 0.793 156 P CB 1.383 33.073 31.700 -0.016 0.000 0.977 157 A N 0.805 123.579 122.820 -0.077 0.000 3.261 157 A HA -0.309 4.011 4.320 0.001 0.000 0.240 157 A C 1.418 178.806 177.584 -0.327 0.000 0.644 157 A CA 1.639 53.543 52.037 -0.221 0.000 1.228 157 A CB -3.033 15.758 19.000 -0.350 0.000 1.281 157 A HN 0.524 nan 8.150 nan 0.000 0.685 158 Y N 0.866 121.181 120.300 0.025 0.000 2.546 158 Y HA 0.036 4.587 4.550 0.002 0.000 0.287 158 Y C 1.778 177.765 175.900 0.146 0.000 1.158 158 Y CA 0.546 58.686 58.100 0.066 0.000 1.307 158 Y CB -0.113 38.362 38.460 0.026 0.000 1.036 158 Y HN 0.576 nan 8.280 nan 0.000 0.532 159 N N -0.561 118.254 118.700 0.190 0.000 1.452 159 N HA -0.369 4.372 4.740 0.001 0.000 0.139 159 N C 1.088 176.759 175.510 0.267 0.000 0.261 159 N CA 2.591 55.765 53.050 0.206 0.000 1.222 159 N CB -1.429 37.240 38.487 0.303 0.000 1.385 159 N HN 0.519 nan 8.380 nan 0.000 0.434 160 W N 0.241 121.738 121.300 0.329 0.000 2.640 160 W HA 0.237 4.898 4.660 0.002 0.000 0.268 160 W C 2.480 179.130 176.519 0.219 0.000 1.263 160 W CA 0.164 57.682 57.345 0.290 0.000 1.344 160 W CB -0.311 29.250 29.460 0.168 0.000 1.093 160 W HN 0.262 nan 8.180 nan 0.000 0.603 161 M N 0.587 120.447 119.600 0.434 0.000 2.346 161 M HA -0.153 4.327 4.480 0.001 0.000 0.263 161 M C 1.574 178.097 176.300 0.371 0.000 1.064 161 M CA 1.899 57.422 55.300 0.371 0.000 1.083 161 M CB -0.871 31.972 32.600 0.406 0.000 1.399 161 M HN -0.166 nan 8.290 nan 0.000 0.435 162 T N -0.974 113.817 114.554 0.395 0.000 2.698 162 T HA -0.074 4.277 4.350 0.001 0.000 0.260 162 T C 1.851 176.602 174.700 0.085 0.000 1.044 162 T CA 1.589 63.848 62.100 0.265 0.000 1.149 162 T CB -0.828 68.199 68.868 0.265 0.000 0.864 162 T HN 0.226 nan 8.240 nan 0.000 0.419 163 V N 2.211 122.219 119.914 0.157 0.000 2.324 163 V HA -0.236 3.885 4.120 0.001 0.000 0.250 163 V C 3.023 179.208 176.094 0.151 0.000 1.060 163 V CA 1.788 64.183 62.300 0.158 0.000 1.042 163 V CB -1.402 30.598 31.823 0.296 0.000 0.650 163 V HN 0.590 nan 8.190 nan 0.000 0.450 164 A N -0.539 122.398 122.820 0.195 0.000 1.917 164 A HA -0.309 4.012 4.320 0.001 0.000 0.219 164 A C 2.214 179.808 177.584 0.017 0.000 1.182 164 A CA 2.438 54.556 52.037 0.134 0.000 0.633 164 A CB -0.490 18.600 19.000 0.150 0.000 0.819 164 A HN 0.460 nan 8.150 nan 0.000 0.448 165 K N -0.534 119.805 120.400 -0.102 0.000 2.228 165 K HA 0.112 4.432 4.320 0.001 0.000 0.202 165 K C 2.218 178.697 176.600 -0.202 0.000 1.051 165 K CA 1.097 57.219 56.287 -0.275 0.000 0.960 165 K CB -0.199 31.857 32.500 -0.740 0.000 0.743 165 K HN 0.374 nan 8.250 nan 0.000 0.458 166 S N -0.360 115.273 115.700 -0.113 0.000 2.414 166 S HA 0.026 4.497 4.470 0.001 0.000 0.227 166 S C 1.781 176.362 174.600 -0.031 0.000 1.022 166 S CA 0.890 59.051 58.200 -0.065 0.000 0.958 166 S CB -0.085 63.103 63.200 -0.020 0.000 0.797 166 S HN 0.428 nan 8.310 nan 0.000 0.493 167 A N 1.668 124.487 122.820 -0.001 0.000 1.872 167 A HA 0.050 4.371 4.320 0.001 0.000 0.214 167 A C 2.058 179.629 177.584 -0.022 0.000 1.187 167 A CA 0.922 52.970 52.037 0.017 0.000 0.614 167 A CB -0.763 18.274 19.000 0.062 0.000 0.826 167 A HN 0.469 nan 8.150 nan 0.000 0.442 168 L N 0.143 121.333 121.223 -0.055 0.000 2.042 168 L HA -0.205 4.136 4.340 0.001 0.000 0.210 168 L C 2.124 178.887 176.870 -0.179 0.000 1.076 168 L CA 2.602 57.368 54.840 -0.124 0.000 0.749 168 L CB -1.062 40.909 42.059 -0.147 0.000 0.893 168 L HN 0.558 nan 8.230 nan 0.000 0.432 169 E N -1.003 119.107 120.200 -0.150 0.000 2.153 169 E HA -0.213 4.138 4.350 0.001 0.000 0.194 169 E C 2.270 178.830 176.600 -0.066 0.000 0.988 169 E CA 1.413 57.731 56.400 -0.136 0.000 0.811 169 E CB 0.098 29.732 29.700 -0.110 0.000 0.746 169 E HN 0.462 nan 8.360 nan 0.000 0.466 170 S N -0.594 115.096 115.700 -0.016 0.000 2.406 170 S HA -0.063 4.408 4.470 0.001 0.000 0.224 170 S C 1.990 176.678 174.600 0.146 0.000 1.030 170 S CA 0.501 58.747 58.200 0.076 0.000 0.958 170 S CB 0.076 63.318 63.200 0.070 0.000 0.811 170 S HN 0.087 nan 8.310 nan 0.000 0.489 171 V N 2.942 122.884 119.914 0.047 0.000 2.490 171 V HA -0.145 3.976 4.120 0.001 0.000 0.250 171 V C 2.445 178.614 176.094 0.125 0.000 1.061 171 V CA 2.077 64.419 62.300 0.069 0.000 1.064 171 V CB -1.159 30.666 31.823 0.004 0.000 0.670 171 V HN 0.667 nan 8.190 nan 0.000 0.461 172 N N 0.570 119.266 118.700 -0.007 0.000 2.149 172 N HA -0.212 4.528 4.740 0.001 0.000 0.188 172 N C 1.939 177.493 175.510 0.073 0.000 1.019 172 N CA 1.634 54.677 53.050 -0.011 0.000 0.857 172 N CB -0.207 38.161 38.487 -0.199 0.000 0.997 172 N HN 0.387 nan 8.380 nan 0.000 0.426 173 R N -1.483 119.062 120.500 0.076 0.000 2.148 173 R HA -0.010 4.331 4.340 0.001 0.000 0.223 173 R C 1.016 177.262 176.300 -0.090 0.000 1.088 173 R CA 0.966 57.063 56.100 -0.004 0.000 0.985 173 R CB -0.191 30.095 30.300 -0.024 0.000 0.880 173 R HN 0.314 nan 8.270 nan 0.000 0.451 174 F N -0.986 118.959 119.950 -0.008 0.000 2.776 174 F HA 0.024 4.551 4.527 0.002 0.000 0.300 174 F C 1.811 177.600 175.800 -0.018 0.000 1.116 174 F CA 0.274 58.267 58.000 -0.012 0.000 1.375 174 F CB 0.503 39.495 39.000 -0.014 0.000 1.109 174 F HN -0.237 nan 8.300 nan 0.000 0.585 175 V N -0.952 119.046 119.914 0.141 0.000 3.307 175 V HA 0.045 4.166 4.120 0.001 0.000 0.253 175 V C 2.294 178.390 176.094 0.005 0.000 1.149 175 V CA 1.160 63.498 62.300 0.064 0.000 1.112 175 V CB -0.368 31.530 31.823 0.125 0.000 0.777 175 V HN 0.257 nan 8.190 nan 0.000 0.464 176 A N 0.339 123.164 122.820 0.009 0.000 2.015 176 A HA -0.130 4.190 4.320 0.001 0.000 0.219 176 A C 2.339 179.895 177.584 -0.047 0.000 1.163 176 A CA 1.217 53.241 52.037 -0.022 0.000 0.646 176 A CB -0.277 18.705 19.000 -0.031 0.000 0.806 176 A HN 0.497 nan 8.150 nan 0.000 0.448 177 R N -0.325 120.139 120.500 -0.060 0.000 2.056 177 R HA -0.056 4.284 4.340 0.001 0.000 0.227 177 R C 2.006 178.288 176.300 -0.029 0.000 1.149 177 R CA 1.208 57.274 56.100 -0.057 0.000 0.937 177 R CB -0.467 29.786 30.300 -0.079 0.000 0.835 177 R HN 0.432 nan 8.270 nan 0.000 0.430 178 E N 1.208 121.388 120.200 -0.033 0.000 2.070 178 E HA -0.213 4.138 4.350 0.001 0.000 0.197 178 E C 1.981 178.478 176.600 -0.172 0.000 1.004 178 E CA 1.644 58.009 56.400 -0.059 0.000 0.805 178 E CB -0.388 29.259 29.700 -0.089 0.000 0.744 178 E HN 0.372 nan 8.360 nan 0.000 0.451 179 A N 1.227 123.923 122.820 -0.207 0.000 1.972 179 A HA -0.042 4.278 4.320 0.001 0.000 0.219 179 A C 2.512 180.052 177.584 -0.074 0.000 1.169 179 A CA 1.731 53.615 52.037 -0.254 0.000 0.635 179 A CB -1.047 17.848 19.000 -0.174 0.000 0.810 179 A HN 0.339 nan 8.150 nan 0.000 0.446 180 G N 0.168 108.958 108.800 -0.018 0.000 2.469 180 G HA2 -0.289 3.671 3.960 0.001 0.000 0.220 180 G HA3 -0.289 3.671 3.960 0.001 0.000 0.220 180 G C 1.636 176.591 174.900 0.091 0.000 1.136 180 G CA 1.248 46.364 45.100 0.027 0.000 0.759 180 G HN 0.616 nan 8.290 nan 0.000 0.562 181 K N -0.536 119.966 120.400 0.170 0.000 2.097 181 K HA -0.071 4.249 4.320 0.001 0.000 0.206 181 K C 2.002 178.756 176.600 0.257 0.000 1.049 181 K CA 1.199 57.613 56.287 0.211 0.000 0.933 181 K CB -0.240 32.418 32.500 0.264 0.000 0.717 181 K HN 0.425 nan 8.250 nan 0.000 0.442 182 Y N 0.060 120.351 120.300 -0.016 0.000 2.529 182 Y HA 0.169 4.720 4.550 0.001 0.000 0.290 182 Y C 1.406 177.296 175.900 -0.018 0.000 1.177 182 Y CA 0.106 58.196 58.100 -0.017 0.000 1.305 182 Y CB -0.404 38.045 38.460 -0.018 0.000 1.047 182 Y HN 0.234 nan 8.280 nan 0.000 0.522 183 G N 0.293 109.179 108.800 0.144 0.000 2.198 183 G HA2 -0.227 3.733 3.960 0.001 0.000 0.257 183 G HA3 -0.227 3.733 3.960 0.001 0.000 0.257 183 G C -0.284 174.641 174.900 0.043 0.000 1.042 183 G CA 0.235 45.373 45.100 0.065 0.000 0.791 183 G HN 0.169 nan 8.290 nan 0.000 0.502 184 V N 0.346 120.281 119.914 0.034 0.000 2.630 184 V HA 0.639 4.759 4.120 0.001 0.000 0.305 184 V C 0.829 176.912 176.094 -0.019 0.000 1.046 184 V CA -0.894 61.403 62.300 -0.005 0.000 0.934 184 V CB 1.659 33.455 31.823 -0.044 0.000 1.003 184 V HN 0.424 nan 8.190 nan 0.000 0.451 185 R N 1.760 122.252 120.500 -0.013 0.000 2.428 185 R HA 0.645 4.986 4.340 0.001 0.000 0.294 185 R C -0.521 175.780 176.300 0.001 0.000 1.000 185 R CA -0.377 55.720 56.100 -0.005 0.000 0.960 185 R CB 1.633 31.936 30.300 0.005 0.000 1.076 185 R HN 0.618 nan 8.270 nan 0.000 0.475 186 S N 1.926 117.637 115.700 0.019 0.000 2.659 186 S HA 0.419 4.890 4.470 0.001 0.000 0.312 186 S C -1.050 173.600 174.600 0.085 0.000 1.114 186 S CA -0.740 57.502 58.200 0.070 0.000 1.063 186 S CB 0.383 63.631 63.200 0.080 0.000 0.996 186 S HN 0.555 nan 8.310 nan 0.000 0.478 187 N N 2.501 121.265 118.700 0.108 0.000 2.697 187 N HA 0.649 5.390 4.740 0.001 0.000 0.272 187 N C -1.901 173.620 175.510 0.018 0.000 1.381 187 N CA -0.583 52.492 53.050 0.041 0.000 0.797 187 N CB 1.416 39.916 38.487 0.021 0.000 1.523 187 N HN 0.413 nan 8.380 nan 0.000 0.518 188 L N 0.735 121.916 121.223 -0.069 0.000 2.410 188 L HA 0.489 4.830 4.340 0.001 0.000 0.270 188 L C -0.996 175.785 176.870 -0.149 0.000 0.983 188 L CA -0.820 53.946 54.840 -0.125 0.000 0.822 188 L CB 1.864 43.797 42.059 -0.211 0.000 1.285 188 L HN 0.279 nan 8.230 nan 0.000 0.409 189 V N 1.909 121.759 119.914 -0.107 0.000 2.357 189 V HA 0.776 4.896 4.120 0.001 0.000 0.284 189 V C 0.344 176.359 176.094 -0.133 0.000 1.018 189 V CA -0.993 61.236 62.300 -0.118 0.000 0.841 189 V CB 1.206 33.014 31.823 -0.024 0.000 0.991 189 V HN 0.833 nan 8.190 nan 0.000 0.437 190 A N 4.187 126.857 122.820 -0.251 0.000 2.310 190 A HA 0.813 5.133 4.320 0.001 0.000 0.300 190 A C 0.523 178.097 177.584 -0.016 0.000 1.269 190 A CA 0.030 51.972 52.037 -0.159 0.000 0.909 190 A CB 0.210 19.032 19.000 -0.296 0.000 1.144 190 A HN 1.322 nan 8.150 nan 0.000 0.540 191 A N 2.571 125.404 122.820 0.021 0.000 2.282 191 A HA 0.784 5.105 4.320 0.001 0.000 0.319 191 A C 0.834 178.316 177.584 -0.170 0.000 1.121 191 A CA 0.061 52.103 52.037 0.008 0.000 0.836 191 A CB 0.502 19.549 19.000 0.078 0.000 1.146 191 A HN 1.383 nan 8.150 nan 0.000 0.494 192 G N -0.176 108.358 108.800 -0.445 0.000 2.588 192 G HA2 0.531 4.491 3.960 0.001 0.000 0.278 192 G HA3 0.531 4.491 3.960 0.001 0.000 0.278 192 G C -2.750 171.820 174.900 -0.549 0.000 1.307 192 G CA -1.237 43.157 45.100 -1.177 0.000 1.016 192 G HN 0.551 nan 8.290 nan 0.000 0.503 193 P HA 0.380 nan 4.420 nan 0.000 0.275 193 P C -0.670 176.672 177.300 0.072 0.000 1.228 193 P CA -0.217 62.744 63.100 -0.232 0.000 0.786 193 P CB 1.145 32.691 31.700 -0.258 0.000 0.927 194 I N 2.366 122.926 120.570 -0.016 0.000 2.569 194 I HA 0.240 4.410 4.170 0.001 0.000 0.290 194 I C 0.208 176.292 176.117 -0.055 0.000 1.088 194 I CA -0.996 60.276 61.300 -0.047 0.000 1.047 194 I CB 2.121 40.082 38.000 -0.065 0.000 1.237 194 I HN 0.190 nan 8.210 nan 0.000 0.421 195 R N 4.013 124.472 120.500 -0.067 0.000 2.605 195 R HA 0.183 4.523 4.340 0.001 0.000 0.271 195 R C 0.459 176.727 176.300 -0.053 0.000 1.418 195 R CA -0.159 55.912 56.100 -0.048 0.000 1.102 195 R CB -0.814 29.457 30.300 -0.049 0.000 1.131 195 R HN 0.730 nan 8.270 nan 0.000 0.554 196 T N -2.115 112.417 114.554 -0.036 0.000 2.884 196 T HA 0.223 4.574 4.350 0.001 0.000 0.277 196 T C 1.516 176.207 174.700 -0.014 0.000 0.976 196 T CA -0.981 61.102 62.100 -0.029 0.000 0.956 196 T CB 1.160 70.020 68.868 -0.013 0.000 1.113 196 T HN 0.296 nan 8.240 nan 0.000 0.554 197 L N 0.450 121.668 121.223 -0.008 0.000 2.012 197 L HA -0.064 4.276 4.340 0.001 0.000 0.210 197 L C 2.832 179.704 176.870 0.004 0.000 1.073 197 L CA 2.466 57.303 54.840 -0.005 0.000 0.748 197 L CB -1.420 40.636 42.059 -0.005 0.000 0.891 197 L HN 0.977 nan 8.230 nan 0.000 0.431 198 A N -0.762 122.066 122.820 0.013 0.000 1.930 198 A HA -0.212 4.109 4.320 0.001 0.000 0.217 198 A C 2.148 179.742 177.584 0.018 0.000 1.175 198 A CA 1.463 53.513 52.037 0.022 0.000 0.627 198 A CB -0.311 18.711 19.000 0.036 0.000 0.815 198 A HN 0.415 nan 8.150 nan 0.000 0.443 199 M N -0.403 119.206 119.600 0.015 0.000 2.156 199 M HA -0.039 4.441 4.480 0.001 0.000 0.264 199 M C 2.359 178.663 176.300 0.006 0.000 1.067 199 M CA 1.472 56.782 55.300 0.017 0.000 1.131 199 M CB -1.345 31.262 32.600 0.011 0.000 1.368 199 M HN 0.411 nan 8.290 nan 0.000 0.416 200 S N 1.067 116.766 115.700 -0.001 0.000 2.359 200 S HA -0.123 4.347 4.470 0.001 0.000 0.224 200 S C 2.060 176.658 174.600 -0.003 0.000 1.035 200 S CA 1.457 59.654 58.200 -0.005 0.000 1.018 200 S CB -0.423 62.772 63.200 -0.009 0.000 0.876 200 S HN 0.564 nan 8.310 nan 0.000 0.448 201 A N 1.429 124.248 122.820 -0.001 0.000 1.917 201 A HA -0.120 4.200 4.320 0.001 0.000 0.219 201 A C 2.052 179.632 177.584 -0.007 0.000 1.182 201 A CA 1.542 53.578 52.037 -0.001 0.000 0.633 201 A CB -0.784 18.218 19.000 0.004 0.000 0.819 201 A HN 0.548 nan 8.150 nan 0.000 0.448 202 I N -0.381 120.183 120.570 -0.010 0.000 2.353 202 I HA -0.150 4.021 4.170 0.001 0.000 0.248 202 I C 2.062 178.164 176.117 -0.024 0.000 1.119 202 I CA 0.870 62.155 61.300 -0.025 0.000 1.417 202 I CB -0.415 37.559 38.000 -0.043 0.000 1.078 202 I HN 0.111 nan 8.210 nan 0.000 0.421 203 V N 1.336 121.242 119.914 -0.014 0.000 2.720 203 V HA -0.130 3.991 4.120 0.001 0.000 0.256 203 V C 2.152 178.241 176.094 -0.008 0.000 1.082 203 V CA 1.738 64.033 62.300 -0.008 0.000 1.101 203 V CB -1.232 30.592 31.823 0.002 0.000 0.693 203 V HN 0.597 nan 8.190 nan 0.000 0.479 204 G N -0.503 108.292 108.800 -0.008 0.000 3.262 204 G HA2 0.379 4.340 3.960 0.001 0.000 0.228 204 G HA3 0.379 4.340 3.960 0.001 0.000 0.228 204 G C 1.208 176.103 174.900 -0.008 0.000 1.197 204 G CA 0.378 45.474 45.100 -0.006 0.000 0.819 204 G HN 0.873 nan 8.290 nan 0.000 0.531 205 G N -0.867 107.925 108.800 -0.013 0.000 2.198 205 G HA2 -0.048 3.912 3.960 0.001 0.000 0.260 205 G HA3 -0.048 3.912 3.960 0.001 0.000 0.260 205 G C 1.201 176.093 174.900 -0.013 0.000 1.025 205 G CA 0.850 45.941 45.100 -0.014 0.000 0.769 205 G HN 1.039 nan 8.290 nan 0.000 0.507 206 A N -0.670 122.141 122.820 -0.014 0.000 1.832 206 A HA 0.397 4.717 4.320 0.001 0.000 0.214 206 A C 1.631 179.207 177.584 -0.013 0.000 1.204 206 A CA 1.544 53.575 52.037 -0.010 0.000 0.606 206 A CB -0.130 18.866 19.000 -0.006 0.000 0.849 206 A HN 0.954 nan 8.150 nan 0.000 0.445 207 L N 0.648 121.857 121.223 -0.023 0.000 2.672 207 L HA 0.438 4.779 4.340 0.001 0.000 0.238 207 L C 0.743 177.594 176.870 -0.032 0.000 1.392 207 L CA 1.066 55.889 54.840 -0.029 0.000 1.238 207 L CB -0.921 41.112 42.059 -0.044 0.000 1.548 207 L HN 0.713 nan 8.230 nan 0.000 0.423 208 G N -0.309 108.478 108.800 -0.022 0.000 2.721 208 G HA2 -0.182 3.779 3.960 0.001 0.000 0.686 208 G HA3 -0.182 3.779 3.960 0.001 0.000 0.686 208 G C 0.453 175.339 174.900 -0.024 0.000 1.236 208 G CA -0.324 44.764 45.100 -0.021 0.000 0.786 208 G HN 0.240 nan 8.290 nan 0.000 0.616 209 E N 0.586 120.775 120.200 -0.018 0.000 2.122 209 E HA -0.037 4.314 4.350 0.001 0.000 0.190 209 E C 2.307 178.895 176.600 -0.021 0.000 0.977 209 E CA 1.437 57.827 56.400 -0.017 0.000 0.820 209 E CB 0.096 29.789 29.700 -0.011 0.000 0.770 209 E HN 0.564 nan 8.360 nan 0.000 0.462 210 E N 0.500 120.687 120.200 -0.022 0.000 2.150 210 E HA -0.063 4.288 4.350 0.001 0.000 0.193 210 E C 1.698 178.276 176.600 -0.037 0.000 0.985 210 E CA 1.063 57.448 56.400 -0.025 0.000 0.814 210 E CB -0.266 29.421 29.700 -0.022 0.000 0.752 210 E HN 0.284 nan 8.360 nan 0.000 0.466 211 A N 0.156 122.947 122.820 -0.048 0.000 1.854 211 A HA 0.008 4.328 4.320 0.001 0.000 0.214 211 A C 2.459 179.995 177.584 -0.079 0.000 1.192 211 A CA 1.555 53.545 52.037 -0.079 0.000 0.611 211 A CB -1.153 17.791 19.000 -0.094 0.000 0.832 211 A HN 0.345 nan 8.150 nan 0.000 0.442 212 G N -0.466 108.300 108.800 -0.057 0.000 2.450 212 G HA2 -0.019 3.942 3.960 0.001 0.000 0.220 212 G HA3 -0.019 3.942 3.960 0.001 0.000 0.220 212 G C 1.627 176.511 174.900 -0.025 0.000 1.130 212 G CA 1.496 46.571 45.100 -0.041 0.000 0.760 212 G HN 0.794 nan 8.290 nan 0.000 0.557 213 A N 0.050 122.857 122.820 -0.022 0.000 1.929 213 A HA 0.047 4.367 4.320 0.001 0.000 0.216 213 A C 2.298 179.879 177.584 -0.006 0.000 1.176 213 A CA 1.731 53.762 52.037 -0.010 0.000 0.628 213 A CB -0.281 18.713 19.000 -0.010 0.000 0.816 213 A HN 0.417 nan 8.150 nan 0.000 0.444 214 Q N -0.437 119.351 119.800 -0.020 0.000 2.079 214 Q HA -0.008 4.332 4.340 0.001 0.000 0.200 214 Q C 1.877 177.883 176.000 0.010 0.000 0.974 214 Q CA 1.444 57.239 55.803 -0.012 0.000 0.840 214 Q CB -0.236 28.480 28.738 -0.036 0.000 0.898 214 Q HN 0.703 nan 8.270 nan 0.000 0.430 215 I N 0.410 120.972 120.570 -0.014 0.000 2.614 215 I HA -0.259 3.912 4.170 0.001 0.000 0.258 215 I C 2.341 178.492 176.117 0.056 0.000 1.189 215 I CA 0.778 62.096 61.300 0.031 0.000 1.462 215 I CB -0.041 37.949 38.000 -0.017 0.000 1.092 215 I HN 0.286 nan 8.210 nan 0.000 0.442 216 Q N 1.794 121.614 119.800 0.033 0.000 2.049 216 Q HA -0.182 4.159 4.340 0.001 0.000 0.198 216 Q C 2.090 178.125 176.000 0.059 0.000 0.971 216 Q CA 1.657 57.484 55.803 0.040 0.000 0.833 216 Q CB -0.298 28.453 28.738 0.022 0.000 0.896 216 Q HN 0.609 nan 8.270 nan 0.000 0.434 217 L N -1.807 119.447 121.223 0.052 0.000 2.552 217 L HA 0.177 4.517 4.340 0.001 0.000 0.227 217 L C 1.818 178.743 176.870 0.093 0.000 1.146 217 L CA 0.926 55.802 54.840 0.059 0.000 0.858 217 L CB -0.273 41.808 42.059 0.036 0.000 0.969 217 L HN 0.243 nan 8.230 nan 0.000 0.451 218 L N -0.330 120.967 121.223 0.123 0.000 2.068 218 L HA -0.060 4.281 4.340 0.001 0.000 0.204 218 L C 2.584 179.624 176.870 0.283 0.000 1.076 218 L CA 1.316 56.274 54.840 0.197 0.000 0.753 218 L CB -0.084 42.108 42.059 0.222 0.000 0.910 218 L HN 0.355 nan 8.230 nan 0.000 0.439 219 E N -0.441 119.893 120.200 0.223 0.000 2.072 219 E HA -0.287 4.063 4.350 0.001 0.000 0.191 219 E C 1.943 178.703 176.600 0.266 0.000 0.985 219 E CA 1.178 57.729 56.400 0.251 0.000 0.801 219 E CB -0.049 29.744 29.700 0.156 0.000 0.750 219 E HN 0.454 nan 8.360 nan 0.000 0.452 220 E N 0.185 120.491 120.200 0.175 0.000 2.097 220 E HA -0.176 4.175 4.350 0.001 0.000 0.196 220 E C 2.092 178.775 176.600 0.138 0.000 1.000 220 E CA 1.232 57.713 56.400 0.135 0.000 0.804 220 E CB -0.161 29.592 29.700 0.087 0.000 0.740 220 E HN 0.307 nan 8.360 nan 0.000 0.454 221 G N 0.033 108.912 108.800 0.133 0.000 2.572 221 G HA2 -0.204 3.757 3.960 0.001 0.000 0.216 221 G HA3 -0.204 3.757 3.960 0.001 0.000 0.216 221 G C 1.074 176.000 174.900 0.045 0.000 1.133 221 G CA -0.082 45.056 45.100 0.064 0.000 0.791 221 G HN 0.301 nan 8.290 nan 0.000 0.538 222 W N 1.275 122.585 121.300 0.017 0.000 2.380 222 W HA -0.071 4.590 4.660 0.001 0.000 0.317 222 W C 1.974 178.515 176.519 0.037 0.000 1.196 222 W CA 1.622 58.958 57.345 -0.015 0.000 1.307 222 W CB -0.245 29.193 29.460 -0.036 0.000 1.157 222 W HN 0.236 nan 8.180 nan 0.000 0.483 223 D N 0.015 120.631 120.400 0.360 0.000 2.218 223 D HA -0.181 4.460 4.640 0.001 0.000 0.204 223 D C 2.005 178.379 176.300 0.124 0.000 0.976 223 D CA 1.177 55.341 54.000 0.274 0.000 0.853 223 D CB -0.051 40.897 40.800 0.246 0.000 0.939 223 D HN 0.356 nan 8.370 nan 0.000 0.481 224 Q N -0.258 119.585 119.800 0.071 0.000 2.084 224 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 224 Q C 2.332 178.313 176.000 -0.032 0.000 0.978 224 Q CA 1.024 56.836 55.803 0.015 0.000 0.844 224 Q CB 0.101 28.839 28.738 -0.000 0.000 0.898 224 Q HN 0.323 nan 8.270 nan 0.000 0.426 225 R N 0.389 120.832 120.500 -0.096 0.000 2.080 225 R HA 0.148 4.488 4.340 0.001 0.000 0.222 225 R C 0.874 177.103 176.300 -0.119 0.000 1.107 225 R CA 0.436 56.444 56.100 -0.153 0.000 0.980 225 R CB -0.149 29.979 30.300 -0.288 0.000 0.879 225 R HN 0.005 nan 8.270 nan 0.000 0.439 226 A N 3.087 125.856 122.820 -0.085 0.000 2.513 226 A HA 0.085 4.405 4.320 0.001 0.000 0.274 226 A C -1.726 175.881 177.584 0.039 0.000 1.115 226 A CA -0.860 51.179 52.037 0.003 0.000 0.792 226 A CB 0.011 19.103 19.000 0.154 0.000 1.053 226 A HN 0.043 nan 8.150 nan 0.000 0.515 227 P HA -0.168 nan 4.420 nan 0.000 0.219 227 P C 0.890 178.220 177.300 0.051 0.000 1.146 227 P CA 1.287 64.398 63.100 0.018 0.000 0.808 227 P CB -0.006 31.692 31.700 -0.003 0.000 0.779 228 I N -6.164 114.458 120.570 0.087 0.000 3.941 228 I HA 0.459 4.629 4.170 0.001 0.000 0.335 228 I C 0.848 177.049 176.117 0.141 0.000 1.402 228 I CA -0.283 61.079 61.300 0.103 0.000 1.112 228 I CB -0.529 37.536 38.000 0.107 0.000 1.043 228 I HN -0.072 nan 8.210 nan 0.000 0.395 229 G N 1.408 110.307 108.800 0.165 0.000 2.725 229 G HA2 -0.261 3.699 3.960 0.001 0.000 0.220 229 G HA3 -0.261 3.699 3.960 0.001 0.000 0.220 229 G C -1.258 173.874 174.900 0.387 0.000 1.357 229 G CA -0.108 45.118 45.100 0.211 0.000 0.866 229 G HN 0.528 nan 8.290 nan 0.000 0.548 230 W N 1.083 122.445 121.300 0.104 0.000 3.775 230 W HA 0.462 5.122 4.660 0.001 0.000 0.315 230 W C -1.297 175.259 176.519 0.061 0.000 1.169 230 W CA -0.746 56.667 57.345 0.114 0.000 1.266 230 W CB 1.611 31.208 29.460 0.229 0.000 1.269 230 W HN 0.660 nan 8.180 nan 0.000 0.471 231 N N 5.682 123.997 118.700 -0.642 0.000 2.527 231 N HA 0.165 4.906 4.740 0.001 0.000 0.236 231 N C 0.498 175.496 175.510 -0.852 0.000 0.999 231 N CA -0.161 52.557 53.050 -0.552 0.000 0.935 231 N CB 1.052 39.310 38.487 -0.382 0.000 1.132 231 N HN 0.426 nan 8.380 nan 0.000 0.511 232 M N 2.600 121.880 119.600 -0.534 0.000 2.691 232 M HA 0.065 4.545 4.480 0.001 0.000 0.227 232 M C 1.206 177.359 176.300 -0.244 0.000 1.120 232 M CA 0.677 55.763 55.300 -0.357 0.000 1.034 232 M CB -0.308 32.268 32.600 -0.041 0.000 1.675 232 M HN 0.279 nan 8.290 nan 0.000 0.514 233 K N -1.215 119.030 120.400 -0.258 0.000 2.447 233 K HA 0.243 4.563 4.320 0.001 0.000 0.205 233 K C -0.803 175.678 176.600 -0.197 0.000 1.059 233 K CA 0.079 56.258 56.287 -0.180 0.000 1.065 233 K CB 0.511 32.943 32.500 -0.113 0.000 0.885 233 K HN 0.173 nan 8.250 nan 0.000 0.545 234 D N 1.103 121.337 120.400 -0.277 0.000 2.462 234 D HA 0.389 5.030 4.640 0.001 0.000 0.245 234 D C 0.165 176.299 176.300 -0.276 0.000 1.122 234 D CA -0.393 53.465 54.000 -0.236 0.000 0.864 234 D CB 1.755 42.428 40.800 -0.212 0.000 1.098 234 D HN 0.144 nan 8.370 nan 0.000 0.541 235 A N 2.781 125.451 122.820 -0.251 0.000 2.208 235 A HA 0.027 4.348 4.320 0.001 0.000 0.209 235 A C 1.902 179.451 177.584 -0.057 0.000 1.161 235 A CA 0.611 52.523 52.037 -0.210 0.000 0.782 235 A CB -0.189 18.572 19.000 -0.398 0.000 0.816 235 A HN 0.570 nan 8.150 nan 0.000 0.477 236 T N 1.698 116.243 114.554 -0.015 0.000 2.652 236 T HA -0.120 4.231 4.350 0.001 0.000 0.267 236 T C -0.058 174.656 174.700 0.023 0.000 1.039 236 T CA 1.919 64.042 62.100 0.038 0.000 1.153 236 T CB -1.096 67.790 68.868 0.030 0.000 0.863 236 T HN 0.504 nan 8.240 nan 0.000 0.428 237 P HA -0.119 nan 4.420 nan 0.000 0.215 237 P C 1.847 179.206 177.300 0.098 0.000 1.163 237 P CA 1.201 64.325 63.100 0.041 0.000 0.894 237 P CB -0.425 31.284 31.700 0.016 0.000 0.791 238 V N 0.135 120.119 119.914 0.116 0.000 2.358 238 V HA -0.151 3.970 4.120 0.001 0.000 0.246 238 V C 2.544 178.696 176.094 0.096 0.000 1.047 238 V CA 2.434 64.819 62.300 0.142 0.000 1.035 238 V CB -1.545 30.380 31.823 0.169 0.000 0.658 238 V HN 0.124 nan 8.190 nan 0.000 0.452 239 A N -0.126 122.743 122.820 0.081 0.000 1.940 239 A HA -0.204 4.116 4.320 0.001 0.000 0.219 239 A C 2.249 179.872 177.584 0.065 0.000 1.176 239 A CA 2.036 54.121 52.037 0.080 0.000 0.631 239 A CB -0.536 18.525 19.000 0.101 0.000 0.814 239 A HN 0.639 nan 8.150 nan 0.000 0.446 240 K N -0.859 119.577 120.400 0.060 0.000 2.418 240 K HA -0.007 4.314 4.320 0.001 0.000 0.195 240 K C 1.596 178.229 176.600 0.057 0.000 1.035 240 K CA 1.242 57.559 56.287 0.049 0.000 1.003 240 K CB -0.077 32.446 32.500 0.039 0.000 0.793 240 K HN 0.512 nan 8.250 nan 0.000 0.494 241 T N 0.800 115.396 114.554 0.070 0.000 2.937 241 T HA -0.046 4.305 4.350 0.001 0.000 0.260 241 T C 2.061 176.800 174.700 0.067 0.000 1.051 241 T CA 0.550 62.694 62.100 0.073 0.000 1.141 241 T CB -0.062 68.858 68.868 0.086 0.000 0.879 241 T HN -0.098 nan 8.240 nan 0.000 0.459 242 V N 1.308 121.262 119.914 0.065 0.000 2.392 242 V HA -0.225 3.896 4.120 0.001 0.000 0.249 242 V C 2.802 178.934 176.094 0.063 0.000 1.059 242 V CA 1.379 63.717 62.300 0.063 0.000 1.051 242 V CB -0.804 31.058 31.823 0.064 0.000 0.658 242 V HN 0.613 nan 8.190 nan 0.000 0.455 243 C N 0.044 119.381 119.300 0.061 0.000 2.446 243 C HA -0.050 4.411 4.460 0.001 0.000 0.277 243 C C 3.074 178.114 174.990 0.084 0.000 1.275 243 C CA 0.624 59.680 59.018 0.063 0.000 1.727 243 C CB -1.348 26.422 27.740 0.050 0.000 2.010 243 C HN 0.629 nan 8.230 nan 0.000 0.486 244 A N 0.019 122.888 122.820 0.082 0.000 2.024 244 A HA -0.106 4.214 4.320 0.001 0.000 0.220 244 A C 1.979 179.638 177.584 0.125 0.000 1.164 244 A CA 1.423 53.524 52.037 0.107 0.000 0.643 244 A CB -0.537 18.512 19.000 0.082 0.000 0.806 244 A HN 0.666 nan 8.150 nan 0.000 0.451 245 L N -1.123 120.155 121.223 0.092 0.000 2.558 245 L HA 0.140 4.480 4.340 0.001 0.000 0.225 245 L C 1.605 178.518 176.870 0.072 0.000 1.128 245 L CA 0.154 55.042 54.840 0.080 0.000 0.868 245 L CB 0.061 42.156 42.059 0.060 0.000 1.006 245 L HN 0.357 nan 8.230 nan 0.000 0.454 246 L N -1.922 119.347 121.223 0.077 0.000 2.672 246 L HA 0.162 4.502 4.340 0.001 0.000 0.236 246 L C 1.260 178.172 176.870 0.070 0.000 1.092 246 L CA -0.137 54.740 54.840 0.060 0.000 0.887 246 L CB 0.252 42.342 42.059 0.053 0.000 1.168 246 L HN 0.157 nan 8.230 nan 0.000 0.502 247 S N -0.251 115.519 115.700 0.116 0.000 2.592 247 S HA 0.086 4.557 4.470 0.001 0.000 0.271 247 S C 0.120 174.779 174.600 0.098 0.000 1.326 247 S CA -0.621 57.679 58.200 0.167 0.000 1.024 247 S CB 0.868 64.278 63.200 0.349 0.000 0.921 247 S HN 0.289 nan 8.310 nan 0.000 0.527 248 D N -0.147 120.221 120.400 -0.054 0.000 3.032 248 D HA 0.164 4.804 4.640 0.001 0.000 0.241 248 D C -0.435 175.618 176.300 -0.412 0.000 1.196 248 D CA -0.405 53.471 54.000 -0.207 0.000 0.927 248 D CB -0.599 40.051 40.800 -0.250 0.000 1.129 248 D HN 0.718 nan 8.370 nan 0.000 0.458 249 W N -0.421 120.888 121.300 0.015 0.000 2.975 249 W HA 0.320 4.981 4.660 0.001 0.000 0.316 249 W C 0.009 176.539 176.519 0.017 0.000 1.131 249 W CA -0.488 56.867 57.345 0.016 0.000 1.624 249 W CB 0.712 30.183 29.460 0.018 0.000 1.038 249 W HN -0.014 nan 8.180 nan 0.000 0.571 250 L N 2.714 124.038 121.223 0.168 0.000 2.502 250 L HA 0.314 4.655 4.340 0.001 0.000 0.247 250 L C -1.607 175.291 176.870 0.048 0.000 1.180 250 L CA -1.117 53.788 54.840 0.108 0.000 0.956 250 L CB 0.997 43.117 42.059 0.102 0.000 1.282 250 L HN -0.256 nan 8.230 nan 0.000 0.470 251 P HA 0.148 nan 4.420 nan 0.000 0.261 251 P C 0.603 177.900 177.300 -0.005 0.000 1.268 251 P CA 0.266 63.356 63.100 -0.017 0.000 0.833 251 P CB 0.855 32.518 31.700 -0.061 0.000 1.231 252 A N -0.250 122.576 122.820 0.010 0.000 2.606 252 A HA 0.346 4.667 4.320 0.001 0.000 0.290 252 A C 0.573 178.165 177.584 0.013 0.000 1.174 252 A CA 0.024 52.066 52.037 0.009 0.000 0.958 252 A CB -0.350 18.657 19.000 0.011 0.000 1.194 252 A HN 0.208 nan 8.150 nan 0.000 0.526 253 T N -0.945 113.619 114.554 0.017 0.000 2.809 253 T HA 0.668 5.019 4.350 0.001 0.000 0.284 253 T C -0.579 174.127 174.700 0.010 0.000 0.992 253 T CA -0.157 61.953 62.100 0.017 0.000 0.957 253 T CB 1.349 70.234 68.868 0.028 0.000 0.942 253 T HN 0.020 nan 8.240 nan 0.000 0.439 254 T N 2.098 116.653 114.554 0.002 0.000 2.868 254 T HA 0.667 5.018 4.350 0.001 0.000 0.306 254 T C 0.711 175.406 174.700 -0.010 0.000 1.224 254 T CA 0.041 62.141 62.100 -0.001 0.000 1.012 254 T CB 1.330 70.194 68.868 -0.006 0.000 1.221 254 T HN 1.554 nan 8.240 nan 0.000 0.499 255 G N 2.022 110.818 108.800 -0.007 0.000 2.356 255 G HA2 -0.169 3.792 3.960 0.001 0.000 0.296 255 G HA3 -0.169 3.792 3.960 0.001 0.000 0.296 255 G C -0.329 174.554 174.900 -0.028 0.000 1.022 255 G CA 0.371 45.460 45.100 -0.019 0.000 0.961 255 G HN 0.696 nan 8.290 nan 0.000 0.510 256 D N -1.042 119.340 120.400 -0.030 0.000 2.687 256 D HA 0.744 5.385 4.640 0.001 0.000 0.264 256 D C 0.268 176.513 176.300 -0.092 0.000 1.091 256 D CA -0.514 53.461 54.000 -0.042 0.000 1.123 256 D CB 1.516 42.305 40.800 -0.018 0.000 1.407 256 D HN 0.143 nan 8.370 nan 0.000 0.591 257 I N 1.624 122.114 120.570 -0.132 0.000 2.500 257 I HA 0.271 4.442 4.170 0.001 0.000 0.286 257 I C -0.617 175.262 176.117 -0.397 0.000 1.063 257 I CA -0.651 60.464 61.300 -0.307 0.000 1.062 257 I CB 1.947 39.696 38.000 -0.419 0.000 1.223 257 I HN 0.079 nan 8.210 nan 0.000 0.435 258 I N 5.712 126.081 120.570 -0.336 0.000 2.385 258 I HA 0.281 4.452 4.170 0.001 0.000 0.294 258 I C -0.561 175.345 176.117 -0.352 0.000 0.988 258 I CA -0.682 60.497 61.300 -0.202 0.000 1.265 258 I CB 1.066 39.037 38.000 -0.048 0.000 1.388 258 I HN 0.404 nan 8.210 nan 0.000 0.480 259 Y N 3.847 124.161 120.300 0.023 0.000 2.353 259 Y HA 0.495 5.045 4.550 0.001 0.000 0.340 259 Y C 0.635 176.585 175.900 0.083 0.000 0.972 259 Y CA -0.700 57.418 58.100 0.030 0.000 1.157 259 Y CB 1.341 39.821 38.460 0.034 0.000 1.157 259 Y HN 0.631 nan 8.280 nan 0.000 0.495 260 A N 3.024 125.948 122.820 0.173 0.000 3.079 260 A HA 0.348 4.668 4.320 0.001 0.000 0.315 260 A C 0.006 177.648 177.584 0.096 0.000 1.334 260 A CA -0.397 51.758 52.037 0.197 0.000 1.048 260 A CB -0.498 18.615 19.000 0.189 0.000 1.156 260 A HN 0.774 nan 8.150 nan 0.000 0.523 261 D N -0.378 120.046 120.400 0.040 0.000 2.563 261 D HA 0.196 4.837 4.640 0.001 0.000 0.256 261 D C 0.909 177.127 176.300 -0.137 0.000 1.400 261 D CA 0.616 54.404 54.000 -0.354 0.000 0.800 261 D CB -0.494 40.364 40.800 0.096 0.000 1.145 261 D HN 1.016 nan 8.370 nan 0.000 0.501 262 G N 0.215 109.115 108.800 0.167 0.000 2.184 262 G HA2 -0.125 3.836 3.960 0.001 0.000 0.264 262 G HA3 -0.125 3.836 3.960 0.001 0.000 0.264 262 G C 1.269 176.243 174.900 0.123 0.000 0.975 262 G CA 0.760 46.017 45.100 0.262 0.000 0.642 262 G HN 1.506 nan 8.290 nan 0.000 0.536 263 G N -1.124 107.718 108.800 0.070 0.000 2.176 263 G HA2 0.170 4.130 3.960 0.001 0.000 0.232 263 G HA3 0.170 4.130 3.960 0.001 0.000 0.232 263 G C 1.581 176.373 174.900 -0.180 0.000 0.986 263 G CA 1.185 46.257 45.100 -0.047 0.000 0.643 263 G HN 2.010 nan 8.290 nan 0.000 0.522 264 A N 0.683 123.393 122.820 -0.183 0.000 1.940 264 A HA 0.007 4.328 4.320 0.001 0.000 0.219 264 A C 1.813 179.146 177.584 -0.419 0.000 1.176 264 A CA 2.451 54.236 52.037 -0.420 0.000 0.631 264 A CB -0.783 17.657 19.000 -0.934 0.000 0.814 264 A HN 1.761 nan 8.150 nan 0.000 0.446 265 H N -0.692 118.183 119.070 -0.325 0.000 2.559 265 H HA 0.038 4.595 4.556 0.001 0.000 0.273 265 H C 1.386 176.545 175.328 -0.282 0.000 1.000 265 H CA 1.682 57.540 56.048 -0.316 0.000 1.195 265 H CB -0.553 29.017 29.762 -0.319 0.000 1.368 265 H HN 0.411 nan 8.280 nan 0.000 0.592 266 T N -3.061 111.015 114.554 -0.796 0.000 3.069 266 T HA 0.160 4.511 4.350 0.001 0.000 0.252 266 T C 0.396 174.900 174.700 -0.326 0.000 1.053 266 T CA -0.561 61.184 62.100 -0.592 0.000 0.964 266 T CB 0.222 68.754 68.868 -0.560 0.000 1.005 266 T HN 0.171 nan 8.240 nan 0.000 0.532 267 Q N 0.529 120.151 119.800 -0.296 0.000 2.342 267 Q HA 0.522 4.863 4.340 0.001 0.000 0.267 267 Q C 0.230 176.108 176.000 -0.204 0.000 1.038 267 Q CA -0.748 54.926 55.803 -0.215 0.000 0.832 267 Q CB 2.484 31.104 28.738 -0.196 0.000 1.323 267 Q HN 0.141 nan 8.270 nan 0.000 0.448 268 L N 2.631 123.762 121.223 -0.154 0.000 2.189 268 L HA 0.315 4.656 4.340 0.001 0.000 0.199 268 L C 0.341 177.137 176.870 -0.124 0.000 1.074 268 L CA 1.485 56.246 54.840 -0.132 0.000 0.783 268 L CB 0.305 42.304 42.059 -0.100 0.000 0.955 268 L HN 0.671 nan 8.230 nan 0.000 0.460 269 L N 0.000 121.159 121.223 -0.107 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.786 54.840 -0.091 0.000 0.813 269 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502