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 1bvr_1_D DATA FIRST_RESID 2 DATA SEQUENCE TGLLDGKRIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.718 174.700 0.030 0.000 1.109 2 T CA 0.000 62.115 62.100 0.026 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 G N -0.775 108.049 108.800 0.041 0.000 2.345 3 G HA2 0.526 4.486 3.960 0.001 0.000 0.285 3 G HA3 0.526 4.486 3.960 0.001 0.000 0.285 3 G C 0.587 175.529 174.900 0.069 0.000 1.297 3 G CA 0.243 45.371 45.100 0.047 0.000 0.875 3 G HN 1.389 nan 8.290 nan 0.000 0.506 4 L N -0.615 120.653 121.223 0.074 0.000 2.021 4 L HA 0.017 4.358 4.340 0.001 0.000 0.215 4 L C 1.485 178.420 176.870 0.108 0.000 1.074 4 L CA 1.805 56.711 54.840 0.111 0.000 0.760 4 L CB -0.480 41.635 42.059 0.093 0.000 0.889 4 L HN 0.407 nan 8.230 nan 0.000 0.433 5 L N 0.764 122.029 121.223 0.071 0.000 3.073 5 L HA 0.209 4.550 4.340 0.001 0.000 0.242 5 L C 0.305 177.199 176.870 0.040 0.000 1.317 5 L CA -0.114 54.758 54.840 0.055 0.000 1.081 5 L CB -0.979 41.105 42.059 0.042 0.000 1.456 5 L HN 0.218 nan 8.230 nan 0.000 0.525 6 D N 0.923 121.351 120.400 0.046 0.000 2.450 6 D HA 0.118 4.758 4.640 0.001 0.000 0.247 6 D C 1.313 177.628 176.300 0.025 0.000 1.162 6 D CA 1.270 55.291 54.000 0.035 0.000 0.879 6 D CB 1.280 42.105 40.800 0.041 0.000 1.163 6 D HN 0.560 nan 8.370 nan 0.000 0.472 7 G N 3.990 112.801 108.800 0.018 0.000 2.257 7 G HA2 -0.318 3.642 3.960 0.001 0.000 0.267 7 G HA3 -0.318 3.642 3.960 0.001 0.000 0.267 7 G C 0.323 175.229 174.900 0.010 0.000 0.984 7 G CA 0.591 45.698 45.100 0.013 0.000 0.626 7 G HN 0.601 nan 8.290 nan 0.000 0.540 8 K N 0.863 121.270 120.400 0.012 0.000 2.298 8 K HA 0.425 4.746 4.320 0.001 0.000 0.280 8 K C 0.475 177.080 176.600 0.008 0.000 1.032 8 K CA -0.294 55.998 56.287 0.010 0.000 0.958 8 K CB 0.661 33.169 32.500 0.013 0.000 0.978 8 K HN 0.255 nan 8.250 nan 0.000 0.472 9 R N 3.452 123.956 120.500 0.006 0.000 2.198 9 R HA 0.336 4.677 4.340 0.001 0.000 0.339 9 R C -0.286 176.018 176.300 0.006 0.000 1.020 9 R CA -0.260 55.843 56.100 0.005 0.000 0.864 9 R CB 0.313 30.616 30.300 0.005 0.000 1.105 9 R HN 0.458 nan 8.270 nan 0.000 0.463 10 I N 4.219 124.792 120.570 0.006 0.000 2.433 10 I HA 0.290 4.460 4.170 0.001 0.000 0.292 10 I C -0.145 175.976 176.117 0.006 0.000 1.001 10 I CA -0.939 60.367 61.300 0.009 0.000 1.119 10 I CB 1.883 39.890 38.000 0.013 0.000 1.289 10 I HN 0.390 nan 8.210 nan 0.000 0.438 11 L N 7.612 128.842 121.223 0.012 0.000 2.350 11 L HA 0.633 4.974 4.340 0.001 0.000 0.275 11 L C -0.917 175.964 176.870 0.018 0.000 1.099 11 L CA -0.477 54.371 54.840 0.012 0.000 0.808 11 L CB 1.237 43.305 42.059 0.016 0.000 1.149 11 L HN 0.414 nan 8.230 nan 0.000 0.442 12 V N 2.503 122.423 119.914 0.009 0.000 2.567 12 V HA 0.464 4.585 4.120 0.001 0.000 0.298 12 V C -0.152 175.944 176.094 0.004 0.000 1.047 12 V CA -0.533 61.772 62.300 0.009 0.000 0.880 12 V CB 1.032 32.849 31.823 -0.010 0.000 1.009 12 V HN 0.842 nan 8.190 nan 0.000 0.429 13 S N 2.232 117.935 115.700 0.006 0.000 2.767 13 S HA 0.894 5.364 4.470 0.001 0.000 0.300 13 S C 0.987 175.566 174.600 -0.035 0.000 1.123 13 S CA 0.035 58.226 58.200 -0.015 0.000 0.992 13 S CB 1.589 64.775 63.200 -0.023 0.000 1.138 13 S HN 2.551 nan 8.310 nan 0.000 0.550 14 G N -0.259 108.510 108.800 -0.051 0.000 2.143 14 G HA2 -0.196 3.765 3.960 0.001 0.000 0.249 14 G HA3 -0.196 3.765 3.960 0.001 0.000 0.249 14 G C -0.141 174.760 174.900 0.001 0.000 0.981 14 G CA 0.095 45.164 45.100 -0.052 0.000 0.665 14 G HN 0.785 nan 8.290 nan 0.000 0.528 15 I N 0.362 120.949 120.570 0.028 0.000 2.325 15 I HA 0.422 4.593 4.170 0.001 0.000 0.291 15 I C 1.271 177.427 176.117 0.065 0.000 1.019 15 I CA -0.515 60.828 61.300 0.072 0.000 1.302 15 I CB 1.215 39.282 38.000 0.111 0.000 1.401 15 I HN 0.089 nan 8.210 nan 0.000 0.485 16 I N 4.904 125.505 120.570 0.052 0.000 4.471 16 I HA 0.118 4.288 4.170 0.001 0.000 0.326 16 I C 0.632 176.756 176.117 0.011 0.000 1.300 16 I CA 0.683 62.007 61.300 0.039 0.000 1.237 16 I CB 0.594 38.618 38.000 0.040 0.000 1.195 16 I HN 0.715 nan 8.210 nan 0.000 0.427 17 T N -2.907 111.638 114.554 -0.015 0.000 2.671 17 T HA 0.297 4.648 4.350 0.001 0.000 0.300 17 T C -0.198 174.351 174.700 -0.251 0.000 1.238 17 T CA 0.056 62.093 62.100 -0.104 0.000 1.020 17 T CB 0.895 69.706 68.868 -0.096 0.000 1.503 17 T HN 0.048 nan 8.240 nan 0.000 0.497 18 D N -0.080 120.010 120.400 -0.518 0.000 2.328 18 D HA 0.082 4.723 4.640 0.001 0.000 0.226 18 D C 1.643 177.592 176.300 -0.586 0.000 1.066 18 D CA 0.456 53.771 54.000 -1.142 0.000 0.861 18 D CB -0.183 39.859 40.800 -1.263 0.000 0.912 18 D HN 0.501 nan 8.370 nan 0.000 0.521 19 S N -1.326 114.229 115.700 -0.242 0.000 2.502 19 S HA 0.113 4.583 4.470 0.001 0.000 0.215 19 S C 0.888 175.521 174.600 0.055 0.000 1.009 19 S CA -0.563 57.623 58.200 -0.022 0.000 0.908 19 S CB -0.286 62.909 63.200 -0.007 0.000 0.801 19 S HN 0.026 nan 8.310 nan 0.000 0.505 20 S N 1.894 117.595 115.700 0.001 0.000 2.552 20 S HA 0.256 4.727 4.470 0.001 0.000 0.289 20 S C 1.164 175.849 174.600 0.141 0.000 1.304 20 S CA -0.297 57.946 58.200 0.071 0.000 1.063 20 S CB 0.325 63.564 63.200 0.065 0.000 0.848 20 S HN 0.388 nan 8.310 nan 0.000 0.499 21 I N 2.212 122.892 120.570 0.183 0.000 2.264 21 I HA -0.270 3.901 4.170 0.001 0.000 0.248 21 I C 2.472 178.696 176.117 0.177 0.000 1.111 21 I CA 1.306 62.752 61.300 0.244 0.000 1.382 21 I CB -0.439 37.663 38.000 0.171 0.000 1.060 21 I HN 0.830 nan 8.210 nan 0.000 0.418 22 A N 0.386 123.272 122.820 0.109 0.000 1.940 22 A HA -0.291 4.030 4.320 0.001 0.000 0.219 22 A C 2.199 179.806 177.584 0.039 0.000 1.176 22 A CA 1.595 53.670 52.037 0.065 0.000 0.631 22 A CB -0.982 18.043 19.000 0.042 0.000 0.814 22 A HN 0.476 nan 8.150 nan 0.000 0.446 23 F N 0.208 120.094 119.950 -0.105 0.000 2.134 23 F HA -0.195 4.333 4.527 0.001 0.000 0.299 23 F C 2.529 178.209 175.800 -0.201 0.000 1.097 23 F CA 2.144 60.030 58.000 -0.189 0.000 1.264 23 F CB -0.200 38.611 39.000 -0.314 0.000 1.001 23 F HN 0.373 nan 8.300 nan 0.000 0.479 24 H N -0.006 119.181 119.070 0.194 0.000 2.423 24 H HA -0.056 4.501 4.556 0.001 0.000 0.297 24 H C 2.482 177.818 175.328 0.013 0.000 1.075 24 H CA 1.846 57.958 56.048 0.107 0.000 1.342 24 H CB -0.562 29.274 29.762 0.124 0.000 1.395 24 H HN 0.346 nan 8.280 nan 0.000 0.530 25 I N 0.659 121.295 120.570 0.110 0.000 2.286 25 I HA -0.206 3.965 4.170 0.001 0.000 0.248 25 I C 2.734 178.841 176.117 -0.017 0.000 1.115 25 I CA 0.896 62.229 61.300 0.055 0.000 1.392 25 I CB -0.215 37.818 38.000 0.055 0.000 1.065 25 I HN 0.151 nan 8.210 nan 0.000 0.418 26 A N 0.878 123.637 122.820 -0.102 0.000 1.872 26 A HA -0.194 4.127 4.320 0.001 0.000 0.214 26 A C 2.457 179.925 177.584 -0.193 0.000 1.187 26 A CA 1.415 53.350 52.037 -0.170 0.000 0.614 26 A CB -0.564 18.271 19.000 -0.274 0.000 0.826 26 A HN 0.343 nan 8.150 nan 0.000 0.442 27 R N -0.027 120.315 120.500 -0.263 0.000 2.080 27 R HA -0.129 4.212 4.340 0.001 0.000 0.236 27 R C 1.870 178.137 176.300 -0.054 0.000 1.137 27 R CA 2.232 58.225 56.100 -0.179 0.000 0.943 27 R CB -0.547 29.682 30.300 -0.119 0.000 0.846 27 R HN 0.277 nan 8.270 nan 0.000 0.431 28 V N 1.292 121.202 119.914 -0.005 0.000 2.358 28 V HA -0.170 3.951 4.120 0.001 0.000 0.246 28 V C 2.632 178.731 176.094 0.008 0.000 1.047 28 V CA 1.775 64.086 62.300 0.019 0.000 1.035 28 V CB -0.949 30.901 31.823 0.044 0.000 0.658 28 V HN 0.566 nan 8.190 nan 0.000 0.452 29 A N -0.706 122.113 122.820 -0.002 0.000 1.908 29 A HA -0.323 3.998 4.320 0.001 0.000 0.218 29 A C 2.239 179.818 177.584 -0.009 0.000 1.181 29 A CA 2.239 54.276 52.037 0.000 0.000 0.627 29 A CB -0.542 18.454 19.000 -0.007 0.000 0.818 29 A HN 0.592 nan 8.150 nan 0.000 0.445 30 Q N -0.711 119.070 119.800 -0.031 0.000 2.079 30 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 30 Q C 2.042 178.034 176.000 -0.013 0.000 0.974 30 Q CA 1.662 57.447 55.803 -0.030 0.000 0.840 30 Q CB -0.131 28.573 28.738 -0.056 0.000 0.898 30 Q HN 0.801 nan 8.270 nan 0.000 0.430 31 E N 0.104 120.299 120.200 -0.009 0.000 2.085 31 E HA -0.210 4.141 4.350 0.001 0.000 0.194 31 E C 1.869 178.475 176.600 0.011 0.000 0.994 31 E CA 0.823 57.225 56.400 0.004 0.000 0.801 31 E CB 0.009 29.715 29.700 0.010 0.000 0.743 31 E HN 0.259 nan 8.360 nan 0.000 0.453 32 Q N -0.658 119.151 119.800 0.016 0.000 2.541 32 Q HA -0.037 4.304 4.340 0.001 0.000 0.215 32 Q C 1.383 177.399 176.000 0.027 0.000 0.977 32 Q CA 1.122 56.940 55.803 0.026 0.000 0.934 32 Q CB 0.449 29.209 28.738 0.036 0.000 0.988 32 Q HN 0.522 nan 8.270 nan 0.000 0.521 33 G N -0.819 107.991 108.800 0.017 0.000 2.195 33 G HA2 -0.225 3.736 3.960 0.001 0.000 0.224 33 G HA3 -0.225 3.736 3.960 0.001 0.000 0.224 33 G C 0.371 175.279 174.900 0.012 0.000 0.990 33 G CA -0.010 45.100 45.100 0.016 0.000 0.639 33 G HN 0.633 nan 8.290 nan 0.000 0.514 34 A N 0.098 122.925 122.820 0.011 0.000 2.425 34 A HA 0.609 4.930 4.320 0.001 0.000 0.242 34 A C 0.559 178.143 177.584 -0.000 0.000 1.077 34 A CA 0.820 52.862 52.037 0.008 0.000 0.781 34 A CB 0.460 19.466 19.000 0.010 0.000 1.020 34 A HN 0.663 nan 8.150 nan 0.000 0.494 35 Q N 1.505 121.305 119.800 0.000 0.000 2.314 35 Q HA 0.536 4.877 4.340 0.001 0.000 0.259 35 Q C -1.318 174.678 176.000 -0.007 0.000 0.951 35 Q CA -0.311 55.489 55.803 -0.004 0.000 0.909 35 Q CB 0.568 29.306 28.738 -0.000 0.000 1.236 35 Q HN 0.707 nan 8.270 nan 0.000 0.444 36 L N 2.868 124.083 121.223 -0.014 0.000 2.360 36 L HA 0.586 4.926 4.340 0.001 0.000 0.271 36 L C -0.459 176.403 176.870 -0.012 0.000 1.057 36 L CA -1.054 53.776 54.840 -0.017 0.000 0.803 36 L CB 1.696 43.734 42.059 -0.035 0.000 1.207 36 L HN 0.356 nan 8.230 nan 0.000 0.445 37 V N 3.592 123.501 119.914 -0.008 0.000 2.398 37 V HA 0.332 4.453 4.120 0.001 0.000 0.282 37 V C -0.058 176.033 176.094 -0.004 0.000 1.014 37 V CA -0.314 61.984 62.300 -0.003 0.000 0.838 37 V CB 1.559 33.383 31.823 0.003 0.000 1.018 37 V HN 0.489 nan 8.190 nan 0.000 0.432 38 L N 4.455 125.674 121.223 -0.007 0.000 2.350 38 L HA 0.705 5.046 4.340 0.001 0.000 0.275 38 L C 0.644 177.517 176.870 0.004 0.000 1.099 38 L CA -0.114 54.723 54.840 -0.005 0.000 0.808 38 L CB 1.679 43.731 42.059 -0.012 0.000 1.149 38 L HN 0.709 nan 8.230 nan 0.000 0.442 39 T N -0.823 113.735 114.554 0.006 0.000 2.887 39 T HA 0.795 5.146 4.350 0.001 0.000 0.288 39 T C -0.194 174.514 174.700 0.013 0.000 1.021 39 T CA -0.719 61.386 62.100 0.008 0.000 1.000 39 T CB 2.009 70.881 68.868 0.007 0.000 1.034 39 T HN 0.736 nan 8.240 nan 0.000 0.467 40 G N 1.077 109.888 108.800 0.019 0.000 2.563 40 G HA2 0.547 4.508 3.960 0.001 0.000 0.302 40 G HA3 0.547 4.508 3.960 0.001 0.000 0.302 40 G C -0.374 174.576 174.900 0.083 0.000 1.301 40 G CA -0.869 44.257 45.100 0.044 0.000 0.965 40 G HN 0.550 nan 8.290 nan 0.000 0.480 41 F N 1.297 121.190 119.950 -0.094 0.000 1.990 41 F HA 0.061 4.588 4.527 0.001 0.000 0.293 41 F C 1.985 177.709 175.800 -0.126 0.000 1.216 41 F CA 2.374 60.297 58.000 -0.129 0.000 1.155 41 F CB -0.062 38.869 39.000 -0.114 0.000 0.979 41 F HN 0.610 nan 8.300 nan 0.000 0.487 42 D N -2.186 118.037 120.400 -0.295 0.000 2.434 42 D HA 0.097 4.738 4.640 0.001 0.000 0.288 42 D C 0.716 176.902 176.300 -0.189 0.000 1.083 42 D CA -0.199 53.563 54.000 -0.396 0.000 0.903 42 D CB -0.277 40.097 40.800 -0.710 0.000 1.476 42 D HN 0.087 nan 8.370 nan 0.000 0.502 43 R N 1.476 121.904 120.500 -0.119 0.000 4.559 43 R HA 0.126 4.467 4.340 0.001 0.000 0.177 43 R C 0.883 177.161 176.300 -0.037 0.000 1.875 43 R CA -0.187 55.873 56.100 -0.066 0.000 1.509 43 R CB -0.007 30.272 30.300 -0.036 0.000 1.395 43 R HN 0.358 nan 8.270 nan 0.000 0.830 44 L N 0.650 121.847 121.223 -0.044 0.000 2.012 44 L HA -0.239 4.102 4.340 0.001 0.000 0.210 44 L C 2.415 179.277 176.870 -0.012 0.000 1.073 44 L CA 1.942 56.768 54.840 -0.023 0.000 0.748 44 L CB -0.428 41.616 42.059 -0.025 0.000 0.891 44 L HN 0.440 nan 8.230 nan 0.000 0.431 45 R N -0.461 120.029 120.500 -0.017 0.000 2.148 45 R HA -0.146 4.195 4.340 0.001 0.000 0.223 45 R C 2.310 178.606 176.300 -0.006 0.000 1.088 45 R CA 0.754 56.848 56.100 -0.010 0.000 0.985 45 R CB 0.053 30.345 30.300 -0.013 0.000 0.880 45 R HN 0.301 nan 8.270 nan 0.000 0.451 46 L N 1.087 122.304 121.223 -0.010 0.000 2.022 46 L HA -0.044 4.297 4.340 0.001 0.000 0.204 46 L C 2.185 179.056 176.870 0.002 0.000 1.076 46 L CA 1.277 56.112 54.840 -0.008 0.000 0.749 46 L CB -0.220 41.831 42.059 -0.014 0.000 0.903 46 L HN 0.231 nan 8.230 nan 0.000 0.439 47 I N -2.494 118.081 120.570 0.008 0.000 2.850 47 I HA -0.183 3.988 4.170 0.001 0.000 0.266 47 I C 2.233 178.372 176.117 0.038 0.000 1.257 47 I CA 0.785 62.101 61.300 0.026 0.000 1.465 47 I CB -0.731 37.290 38.000 0.036 0.000 1.091 47 I HN 0.500 nan 8.210 nan 0.000 0.467 48 Q N 2.339 122.153 119.800 0.024 0.000 2.016 48 Q HA -0.212 4.128 4.340 0.001 0.000 0.200 48 Q C 2.370 178.391 176.000 0.034 0.000 0.978 48 Q CA 1.787 57.606 55.803 0.026 0.000 0.833 48 Q CB -0.373 28.373 28.738 0.014 0.000 0.895 48 Q HN 0.576 nan 8.270 nan 0.000 0.427 49 R N -0.046 120.468 120.500 0.023 0.000 2.133 49 R HA -0.161 4.180 4.340 0.001 0.000 0.247 49 R C 2.333 178.656 176.300 0.038 0.000 1.151 49 R CA 1.620 57.733 56.100 0.023 0.000 0.971 49 R CB -0.292 30.012 30.300 0.008 0.000 0.866 49 R HN 0.292 nan 8.270 nan 0.000 0.447 50 I N 0.023 120.621 120.570 0.046 0.000 2.286 50 I HA -0.200 3.971 4.170 0.001 0.000 0.245 50 I C 2.289 178.543 176.117 0.228 0.000 1.104 50 I CA 1.555 62.898 61.300 0.071 0.000 1.397 50 I CB -0.374 37.638 38.000 0.019 0.000 1.072 50 I HN 0.335 nan 8.210 nan 0.000 0.417 51 T N -2.739 111.925 114.554 0.183 0.000 3.051 51 T HA -0.140 4.210 4.350 0.001 0.000 0.269 51 T C 1.105 175.871 174.700 0.110 0.000 1.127 51 T CA 1.323 63.520 62.100 0.161 0.000 1.107 51 T CB -0.628 68.281 68.868 0.067 0.000 0.898 51 T HN 0.295 nan 8.240 nan 0.000 0.517 52 D N 0.567 121.030 120.400 0.104 0.000 2.312 52 D HA 0.030 4.670 4.640 0.001 0.000 0.211 52 D C 2.284 178.642 176.300 0.096 0.000 0.964 52 D CA 0.311 54.354 54.000 0.071 0.000 0.877 52 D CB 0.094 40.924 40.800 0.050 0.000 0.924 52 D HN 0.170 nan 8.370 nan 0.000 0.515 53 R N 0.169 120.778 120.500 0.181 0.000 2.193 53 R HA 0.089 4.430 4.340 0.001 0.000 0.213 53 R C 0.387 176.805 176.300 0.196 0.000 1.055 53 R CA 0.101 56.339 56.100 0.230 0.000 0.995 53 R CB -0.555 29.951 30.300 0.343 0.000 0.893 53 R HN 0.282 nan 8.270 nan 0.000 0.459 54 L N 3.915 125.180 121.223 0.071 0.000 2.513 54 L HA 0.020 4.361 4.340 0.001 0.000 0.272 54 L C -0.842 176.000 176.870 -0.046 0.000 1.187 54 L CA -1.068 53.691 54.840 -0.134 0.000 0.895 54 L CB 0.194 42.103 42.059 -0.250 0.000 1.147 54 L HN -0.068 nan 8.230 nan 0.000 0.483 55 P HA -0.257 nan 4.420 nan 0.000 0.221 55 P C 0.208 177.500 177.300 -0.013 0.000 1.153 55 P CA 1.601 64.695 63.100 -0.011 0.000 0.858 55 P CB 0.189 31.880 31.700 -0.015 0.000 0.783 56 A N -0.910 121.892 122.820 -0.029 0.000 2.515 56 A HA 0.535 4.856 4.320 0.001 0.000 0.296 56 A C -0.530 177.040 177.584 -0.023 0.000 1.094 56 A CA -0.963 51.062 52.037 -0.020 0.000 0.718 56 A CB 1.216 20.205 19.000 -0.019 0.000 1.307 56 A HN 0.027 nan 8.150 nan 0.000 0.408 57 K N 0.597 120.990 120.400 -0.012 0.000 2.339 57 K HA 0.619 4.940 4.320 0.001 0.000 0.286 57 K C -0.271 176.320 176.600 -0.014 0.000 1.050 57 K CA 0.232 56.513 56.287 -0.010 0.000 0.956 57 K CB 1.061 33.560 32.500 -0.002 0.000 0.990 57 K HN 0.900 nan 8.250 nan 0.000 0.475 58 A N 4.528 127.338 122.820 -0.017 0.000 2.357 58 A HA 0.376 4.697 4.320 0.001 0.000 0.295 58 A C -2.508 175.071 177.584 -0.008 0.000 1.121 58 A CA -1.840 50.186 52.037 -0.017 0.000 0.742 58 A CB 0.722 19.703 19.000 -0.032 0.000 1.181 58 A HN 0.707 nan 8.150 nan 0.000 0.454 59 P HA -0.021 nan 4.420 nan 0.000 0.258 59 P C -0.428 176.874 177.300 0.004 0.000 1.187 59 P CA 0.109 63.210 63.100 0.002 0.000 0.767 59 P CB 0.496 32.198 31.700 0.004 0.000 0.770 60 L N 5.543 126.769 121.223 0.007 0.000 2.319 60 L HA 0.312 4.652 4.340 0.001 0.000 0.280 60 L C 0.052 176.929 176.870 0.012 0.000 1.099 60 L CA -0.208 54.638 54.840 0.009 0.000 0.828 60 L CB 0.018 42.084 42.059 0.011 0.000 1.150 60 L HN 0.354 nan 8.230 nan 0.000 0.442 61 L N 3.733 124.964 121.223 0.014 0.000 2.341 61 L HA 0.474 4.814 4.340 0.001 0.000 0.267 61 L C 0.006 176.886 176.870 0.016 0.000 1.009 61 L CA -0.768 54.084 54.840 0.020 0.000 0.819 61 L CB 2.415 44.489 42.059 0.025 0.000 1.323 61 L HN 0.545 nan 8.230 nan 0.000 0.425 62 E N 2.132 122.347 120.200 0.024 0.000 2.259 62 E HA 0.445 4.796 4.350 0.001 0.000 0.281 62 E C -1.527 175.027 176.600 -0.078 0.000 1.027 62 E CA -0.585 55.807 56.400 -0.013 0.000 0.838 62 E CB 1.354 31.064 29.700 0.017 0.000 1.066 62 E HN 0.348 nan 8.360 nan 0.000 0.401 63 L N 5.142 126.269 121.223 -0.161 0.000 2.555 63 L HA 0.311 4.652 4.340 0.001 0.000 0.264 63 L C -1.787 174.958 176.870 -0.209 0.000 0.972 63 L CA -0.515 54.190 54.840 -0.225 0.000 0.876 63 L CB 1.784 43.813 42.059 -0.048 0.000 1.216 63 L HN 0.472 nan 8.230 nan 0.000 0.415 64 D N 3.310 123.429 120.400 -0.468 0.000 2.373 64 D HA 0.227 4.868 4.640 0.001 0.000 0.227 64 D C 1.243 177.556 176.300 0.021 0.000 1.091 64 D CA -0.096 53.908 54.000 0.007 0.000 0.840 64 D CB 1.616 42.508 40.800 0.152 0.000 1.060 64 D HN 0.394 nan 8.370 nan 0.000 0.502 65 V N 2.398 122.289 119.914 -0.039 0.000 2.469 65 V HA -0.252 3.869 4.120 0.001 0.000 0.251 65 V C 1.627 177.738 176.094 0.028 0.000 1.064 65 V CA 1.460 63.774 62.300 0.023 0.000 1.066 65 V CB -0.935 30.912 31.823 0.040 0.000 0.667 65 V HN 0.556 nan 8.190 nan 0.000 0.461 66 Q N 1.057 120.812 119.800 -0.075 0.000 2.488 66 Q HA 0.058 4.398 4.340 0.001 0.000 0.211 66 Q C 0.947 176.937 176.000 -0.016 0.000 0.967 66 Q CA 0.530 56.208 55.803 -0.208 0.000 0.926 66 Q CB -0.170 28.380 28.738 -0.314 0.000 0.992 66 Q HN 0.808 nan 8.270 nan 0.000 0.506 67 N N 0.687 119.459 118.700 0.120 0.000 2.469 67 N HA 0.022 4.763 4.740 0.001 0.000 0.253 67 N C -0.287 175.304 175.510 0.135 0.000 0.970 67 N CA -0.074 53.066 53.050 0.149 0.000 0.940 67 N CB 1.028 39.673 38.487 0.264 0.000 1.128 67 N HN -0.072 nan 8.380 nan 0.000 0.503 68 E N 2.072 122.326 120.200 0.090 0.000 2.331 68 E HA -0.167 4.184 4.350 0.001 0.000 0.199 68 E C 0.901 177.526 176.600 0.042 0.000 1.008 68 E CA 1.211 57.660 56.400 0.081 0.000 0.843 68 E CB 0.220 29.963 29.700 0.071 0.000 0.761 68 E HN 0.698 nan 8.360 nan 0.000 0.507 69 E N -0.618 119.575 120.200 -0.013 0.000 2.076 69 E HA -0.123 4.227 4.350 0.001 0.000 0.190 69 E C 1.786 178.340 176.600 -0.077 0.000 0.979 69 E CA 0.668 57.019 56.400 -0.081 0.000 0.807 69 E CB -0.114 29.483 29.700 -0.172 0.000 0.761 69 E HN 0.407 nan 8.360 nan 0.000 0.454 70 H N 0.579 119.668 119.070 0.032 0.000 2.299 70 H HA -0.082 4.474 4.556 0.001 0.000 0.302 70 H C 2.269 177.619 175.328 0.038 0.000 1.078 70 H CA 0.917 56.987 56.048 0.036 0.000 1.323 70 H CB -0.144 29.647 29.762 0.049 0.000 1.381 70 H HN 0.060 nan 8.280 nan 0.000 0.498 71 L N 0.820 122.149 121.223 0.177 0.000 1.971 71 L HA -0.174 4.167 4.340 0.001 0.000 0.215 71 L C 2.848 179.762 176.870 0.074 0.000 1.072 71 L CA 1.902 56.810 54.840 0.113 0.000 0.758 71 L CB -1.400 40.726 42.059 0.112 0.000 0.889 71 L HN 0.221 nan 8.230 nan 0.000 0.433 72 A N -0.527 122.328 122.820 0.058 0.000 1.884 72 A HA -0.309 4.012 4.320 0.001 0.000 0.219 72 A C 2.453 180.057 177.584 0.034 0.000 1.197 72 A CA 2.956 55.016 52.037 0.037 0.000 0.637 72 A CB -1.213 17.802 19.000 0.025 0.000 0.827 72 A HN 0.602 nan 8.150 nan 0.000 0.450 73 S N -0.183 115.539 115.700 0.037 0.000 2.442 73 S HA -0.090 4.381 4.470 0.001 0.000 0.236 73 S C 1.813 176.440 174.600 0.045 0.000 1.007 73 S CA 1.063 59.285 58.200 0.037 0.000 0.965 73 S CB -0.767 62.456 63.200 0.037 0.000 0.773 73 S HN 0.469 nan 8.310 nan 0.000 0.504 74 L N 1.594 122.851 121.223 0.057 0.000 1.980 74 L HA -0.309 4.032 4.340 0.001 0.000 0.232 74 L C 3.034 179.922 176.870 0.030 0.000 1.092 74 L CA 2.208 57.078 54.840 0.049 0.000 0.808 74 L CB -1.244 40.843 42.059 0.048 0.000 0.908 74 L HN 0.482 nan 8.230 nan 0.000 0.442 75 A N -0.353 122.479 122.820 0.021 0.000 1.896 75 A HA -0.268 4.052 4.320 0.001 0.000 0.220 75 A C 2.236 179.830 177.584 0.017 0.000 1.206 75 A CA 2.341 54.386 52.037 0.014 0.000 0.647 75 A CB -1.641 17.365 19.000 0.010 0.000 0.828 75 A HN 0.664 nan 8.150 nan 0.000 0.455 76 G N -0.549 108.263 108.800 0.020 0.000 2.628 76 G HA2 -0.324 3.636 3.960 0.001 0.000 0.217 76 G HA3 -0.324 3.636 3.960 0.001 0.000 0.217 76 G C 1.704 176.615 174.900 0.019 0.000 1.240 76 G CA 1.259 46.370 45.100 0.019 0.000 0.792 76 G HN 0.636 nan 8.290 nan 0.000 0.593 77 R N -0.209 120.305 120.500 0.024 0.000 2.094 77 R HA -0.086 4.255 4.340 0.001 0.000 0.239 77 R C 2.659 178.970 176.300 0.019 0.000 1.137 77 R CA 1.429 57.543 56.100 0.024 0.000 0.943 77 R CB -1.107 29.213 30.300 0.033 0.000 0.850 77 R HN 0.270 nan 8.270 nan 0.000 0.433 78 V N 1.099 121.024 119.914 0.020 0.000 2.277 78 V HA -0.337 3.784 4.120 0.001 0.000 0.253 78 V C 2.269 178.371 176.094 0.012 0.000 1.067 78 V CA 2.455 64.764 62.300 0.015 0.000 1.047 78 V CB -0.771 31.059 31.823 0.013 0.000 0.649 78 V HN 0.487 nan 8.190 nan 0.000 0.447 79 T N -0.726 113.836 114.554 0.013 0.000 2.788 79 T HA -0.217 4.133 4.350 0.001 0.000 0.268 79 T C 1.952 176.658 174.700 0.011 0.000 1.044 79 T CA 1.664 63.771 62.100 0.012 0.000 1.139 79 T CB -0.274 68.602 68.868 0.013 0.000 0.867 79 T HN 0.642 nan 8.240 nan 0.000 0.454 80 E N 1.444 121.651 120.200 0.012 0.000 2.107 80 E HA -0.054 4.296 4.350 0.001 0.000 0.191 80 E C 2.371 178.977 176.600 0.010 0.000 0.982 80 E CA 1.163 57.569 56.400 0.010 0.000 0.809 80 E CB -0.269 29.438 29.700 0.011 0.000 0.756 80 E HN 0.445 nan 8.360 nan 0.000 0.459 81 A N 1.809 124.635 122.820 0.010 0.000 1.877 81 A HA -0.142 4.178 4.320 0.001 0.000 0.216 81 A C 2.343 179.931 177.584 0.007 0.000 1.186 81 A CA 1.956 53.998 52.037 0.009 0.000 0.620 81 A CB -0.695 18.311 19.000 0.010 0.000 0.822 81 A HN 0.479 nan 8.150 nan 0.000 0.443 82 I N -4.615 115.959 120.570 0.007 0.000 2.628 82 I HA 0.519 4.690 4.170 0.001 0.000 0.255 82 I C 1.070 177.191 176.117 0.006 0.000 1.119 82 I CA 0.547 61.850 61.300 0.006 0.000 1.448 82 I CB -0.434 37.569 38.000 0.006 0.000 1.133 82 I HN 0.468 nan 8.210 nan 0.000 0.438 83 G N 0.908 109.712 108.800 0.007 0.000 2.339 83 G HA2 0.380 4.341 3.960 0.001 0.000 0.381 83 G HA3 0.380 4.341 3.960 0.001 0.000 0.381 83 G C -1.319 173.586 174.900 0.008 0.000 1.400 83 G CA -0.453 44.651 45.100 0.007 0.000 1.002 83 G HN 0.579 nan 8.290 nan 0.000 0.633 84 A N -0.261 122.563 122.820 0.007 0.000 2.309 84 A HA 0.846 5.166 4.320 0.001 0.000 0.290 84 A C 1.489 179.078 177.584 0.007 0.000 1.206 84 A CA 1.615 53.657 52.037 0.008 0.000 0.850 84 A CB 0.383 19.387 19.000 0.007 0.000 1.118 84 A HN 2.903 nan 8.150 nan 0.000 0.523 85 G N 2.616 111.421 108.800 0.008 0.000 2.493 85 G HA2 -0.218 3.742 3.960 0.001 0.000 0.206 85 G HA3 -0.218 3.742 3.960 0.001 0.000 0.206 85 G C 0.213 175.118 174.900 0.009 0.000 1.109 85 G CA -0.060 45.045 45.100 0.008 0.000 0.689 85 G HN 0.771 nan 8.290 nan 0.000 0.516 86 N N 1.819 120.524 118.700 0.008 0.000 2.518 86 N HA 0.524 5.264 4.740 0.001 0.000 0.266 86 N C 0.074 175.590 175.510 0.010 0.000 1.196 86 N CA 0.566 53.621 53.050 0.008 0.000 0.947 86 N CB 1.336 39.828 38.487 0.007 0.000 1.098 86 N HN 0.582 nan 8.380 nan 0.000 0.450 87 K N 0.549 120.955 120.400 0.011 0.000 2.352 87 K HA 0.532 4.852 4.320 0.001 0.000 0.240 87 K C -0.304 176.302 176.600 0.009 0.000 1.017 87 K CA -0.724 55.571 56.287 0.013 0.000 0.851 87 K CB 1.701 34.212 32.500 0.019 0.000 1.261 87 K HN 0.239 nan 8.250 nan 0.000 0.451 88 L N 1.597 122.825 121.223 0.008 0.000 2.371 88 L HA 0.157 4.498 4.340 0.001 0.000 0.272 88 L C 0.256 177.128 176.870 0.004 0.000 1.124 88 L CA 0.042 54.884 54.840 0.004 0.000 0.816 88 L CB 0.848 42.906 42.059 -0.002 0.000 1.129 88 L HN 0.713 nan 8.230 nan 0.000 0.448 89 D N 1.439 121.841 120.400 0.004 0.000 2.417 89 D HA 0.206 4.847 4.640 0.001 0.000 0.207 89 D C 0.542 176.845 176.300 0.005 0.000 1.075 89 D CA 0.364 54.367 54.000 0.004 0.000 0.851 89 D CB 1.472 42.274 40.800 0.004 0.000 0.976 89 D HN 0.673 nan 8.370 nan 0.000 0.505 90 G N -0.320 108.484 108.800 0.007 0.000 2.623 90 G HA2 0.505 4.466 3.960 0.001 0.000 0.290 90 G HA3 0.505 4.466 3.960 0.001 0.000 0.290 90 G C -1.782 173.127 174.900 0.015 0.000 1.437 90 G CA -0.388 44.720 45.100 0.013 0.000 0.798 90 G HN -0.079 nan 8.290 nan 0.000 0.488 91 V N -0.130 119.802 119.914 0.030 0.000 2.711 91 V HA 0.518 4.639 4.120 0.001 0.000 0.304 91 V C -0.754 175.396 176.094 0.093 0.000 1.097 91 V CA -0.637 61.690 62.300 0.044 0.000 0.906 91 V CB 1.893 33.726 31.823 0.017 0.000 1.015 91 V HN 0.722 nan 8.190 nan 0.000 0.427 92 V N 4.122 124.096 119.914 0.100 0.000 2.326 92 V HA 0.363 4.484 4.120 0.001 0.000 0.281 92 V C -0.007 176.184 176.094 0.161 0.000 1.015 92 V CA -0.547 61.829 62.300 0.126 0.000 0.823 92 V CB 1.292 33.160 31.823 0.076 0.000 1.009 92 V HN 0.930 nan 8.190 nan 0.000 0.436 93 H N 4.073 123.227 119.070 0.140 0.000 2.882 93 H HA 0.247 4.803 4.556 0.001 0.000 0.258 93 H C 0.304 175.681 175.328 0.081 0.000 1.579 93 H CA 0.029 56.165 56.048 0.147 0.000 1.340 93 H CB 0.898 30.860 29.762 0.332 0.000 1.645 93 H HN 0.594 nan 8.280 nan 0.000 0.541 94 S N 6.251 121.880 115.700 -0.118 0.000 3.266 94 S HA 0.308 4.778 4.470 0.001 0.000 0.209 94 S C -0.062 174.409 174.600 -0.215 0.000 1.409 94 S CA -0.616 57.523 58.200 -0.102 0.000 1.179 94 S CB -0.940 62.250 63.200 -0.016 0.000 1.218 94 S HN 0.535 nan 8.310 nan 0.000 0.514 95 I N 1.548 121.848 120.570 -0.449 0.000 2.474 95 I HA 0.674 4.845 4.170 0.001 0.000 0.294 95 I C 0.352 176.384 176.117 -0.143 0.000 1.005 95 I CA -0.621 60.458 61.300 -0.368 0.000 1.113 95 I CB 2.249 39.903 38.000 -0.577 0.000 1.289 95 I HN 0.436 nan 8.210 nan 0.000 0.436 96 G N 5.489 114.264 108.800 -0.041 0.000 2.728 96 G HA2 0.588 4.549 3.960 0.001 0.000 0.294 96 G HA3 0.588 4.549 3.960 0.001 0.000 0.294 96 G C -1.985 172.968 174.900 0.087 0.000 1.398 96 G CA -0.313 44.811 45.100 0.040 0.000 1.183 96 G HN 0.325 nan 8.290 nan 0.000 0.578 97 F N 2.481 122.390 119.950 -0.068 0.000 2.613 97 F HA 0.925 5.452 4.527 0.001 0.000 0.310 97 F C -0.989 174.768 175.800 -0.071 0.000 1.085 97 F CA -1.588 56.362 58.000 -0.082 0.000 0.945 97 F CB 2.746 41.683 39.000 -0.105 0.000 1.298 97 F HN 0.585 nan 8.300 nan 0.000 0.455 98 M N 6.258 125.015 119.600 -1.406 0.000 2.362 98 M HA 0.380 4.860 4.480 0.001 0.000 0.242 98 M C -3.057 172.605 176.300 -1.064 0.000 0.995 98 M CA -1.191 53.480 55.300 -1.049 0.000 0.904 98 M CB 1.234 33.540 32.600 -0.490 0.000 2.202 98 M HN 0.244 nan 8.290 nan 0.000 0.464 99 P HA 0.192 nan 4.420 nan 0.000 0.268 99 P C 0.097 177.261 177.300 -0.226 0.000 1.205 99 P CA -0.140 62.740 63.100 -0.366 0.000 0.771 99 P CB 0.625 32.250 31.700 -0.124 0.000 0.858 100 Q N 0.648 120.371 119.800 -0.129 0.000 2.404 100 Q HA -0.211 4.130 4.340 0.001 0.000 0.214 100 Q C 1.666 177.636 176.000 -0.050 0.000 0.992 100 Q CA 1.751 57.505 55.803 -0.081 0.000 0.899 100 Q CB -0.759 27.956 28.738 -0.039 0.000 0.921 100 Q HN 0.532 nan 8.270 nan 0.000 0.453 101 T N -0.475 114.047 114.554 -0.053 0.000 2.985 101 T HA -0.002 4.349 4.350 0.001 0.000 0.266 101 T C 1.547 176.251 174.700 0.006 0.000 1.076 101 T CA 1.095 63.181 62.100 -0.023 0.000 1.135 101 T CB -0.049 68.796 68.868 -0.038 0.000 0.890 101 T HN 0.496 nan 8.240 nan 0.000 0.480 102 G N 0.826 109.606 108.800 -0.033 0.000 2.496 102 G HA2 0.076 4.036 3.960 0.001 0.000 0.214 102 G HA3 0.076 4.036 3.960 0.001 0.000 0.214 102 G C 1.187 176.177 174.900 0.151 0.000 1.234 102 G CA 0.319 45.468 45.100 0.082 0.000 0.807 102 G HN 0.398 nan 8.290 nan 0.000 0.543 103 M N -0.238 119.349 119.600 -0.021 0.000 2.426 103 M HA 0.362 4.843 4.480 0.001 0.000 0.210 103 M C 1.837 178.128 176.300 -0.016 0.000 1.371 103 M CA 1.400 56.657 55.300 -0.073 0.000 1.550 103 M CB -0.581 31.884 32.600 -0.226 0.000 0.959 103 M HN 0.550 nan 8.290 nan 0.000 0.761 104 G N 0.219 108.991 108.800 -0.047 0.000 2.564 104 G HA2 -0.263 3.698 3.960 0.001 0.000 0.273 104 G HA3 -0.263 3.698 3.960 0.001 0.000 0.273 104 G C -0.055 174.852 174.900 0.013 0.000 1.242 104 G CA -0.048 45.043 45.100 -0.015 0.000 0.951 104 G HN 0.566 nan 8.290 nan 0.000 0.564 105 I N 1.381 121.964 120.570 0.023 0.000 3.966 105 I HA 0.227 4.398 4.170 0.001 0.000 0.324 105 I C 0.748 176.892 176.117 0.045 0.000 1.517 105 I CA -0.646 60.672 61.300 0.031 0.000 1.117 105 I CB -0.387 37.627 38.000 0.023 0.000 1.190 105 I HN 0.440 nan 8.210 nan 0.000 0.466 106 N N 3.042 121.776 118.700 0.058 0.000 2.475 106 N HA 0.156 4.896 4.740 0.001 0.000 0.267 106 N C -2.431 173.148 175.510 0.114 0.000 1.169 106 N CA -0.928 52.168 53.050 0.076 0.000 0.947 106 N CB 0.859 39.391 38.487 0.074 0.000 1.061 106 N HN -0.111 nan 8.380 nan 0.000 0.466 107 P HA -0.038 nan 4.420 nan 0.000 0.259 107 P C 0.133 177.565 177.300 0.221 0.000 1.211 107 P CA 0.130 63.311 63.100 0.134 0.000 0.810 107 P CB 0.006 31.778 31.700 0.121 0.000 0.815 108 F N 4.692 124.672 119.950 0.050 0.000 2.094 108 F HA -0.350 4.178 4.527 0.001 0.000 0.296 108 F C 1.515 177.595 175.800 0.466 0.000 1.070 108 F CA 1.820 59.893 58.000 0.122 0.000 1.255 108 F CB -0.503 38.373 39.000 -0.207 0.000 1.000 108 F HN 0.194 nan 8.300 nan 0.000 0.490 109 F N 1.108 121.215 119.950 0.262 0.000 2.269 109 F HA -0.186 4.342 4.527 0.001 0.000 0.301 109 F C 2.414 178.274 175.800 0.099 0.000 1.082 109 F CA 1.402 59.506 58.000 0.173 0.000 1.360 109 F CB -1.181 37.932 39.000 0.189 0.000 1.041 109 F HN 0.147 nan 8.300 nan 0.000 0.512 110 D N 0.139 120.713 120.400 0.289 0.000 2.149 110 D HA -0.019 4.621 4.640 0.001 0.000 0.201 110 D C 1.248 177.578 176.300 0.051 0.000 0.972 110 D CA 0.762 54.849 54.000 0.143 0.000 0.835 110 D CB -0.412 40.460 40.800 0.121 0.000 0.966 110 D HN 0.098 nan 8.370 nan 0.000 0.476 111 A N 3.439 126.287 122.820 0.046 0.000 2.540 111 A HA 0.113 4.434 4.320 0.001 0.000 0.264 111 A C -1.973 175.435 177.584 -0.293 0.000 1.080 111 A CA -0.619 51.333 52.037 -0.143 0.000 0.776 111 A CB -0.252 18.605 19.000 -0.238 0.000 1.011 111 A HN 0.039 nan 8.150 nan 0.000 0.514 112 P HA 0.035 nan 4.420 nan 0.000 0.274 112 P C 0.246 177.399 177.300 -0.246 0.000 1.231 112 P CA -0.194 62.801 63.100 -0.175 0.000 0.790 112 P CB 0.566 32.209 31.700 -0.095 0.000 0.951 113 Y N 2.280 122.409 120.300 -0.284 0.000 2.315 113 Y HA -0.188 4.363 4.550 0.001 0.000 0.288 113 Y C 2.547 178.335 175.900 -0.188 0.000 1.154 113 Y CA 2.133 60.066 58.100 -0.277 0.000 1.229 113 Y CB -0.953 37.383 38.460 -0.208 0.000 0.980 113 Y HN 0.472 nan 8.280 nan 0.000 0.540 114 A N -0.220 122.512 122.820 -0.146 0.000 1.978 114 A HA -0.221 4.100 4.320 0.001 0.000 0.220 114 A C 1.715 179.184 177.584 -0.191 0.000 1.170 114 A CA 2.276 54.230 52.037 -0.138 0.000 0.636 114 A CB -0.715 18.250 19.000 -0.058 0.000 0.810 114 A HN 0.567 nan 8.150 nan 0.000 0.448 115 D N -0.904 119.364 120.400 -0.219 0.000 2.197 115 D HA 0.022 4.663 4.640 0.001 0.000 0.212 115 D C 1.909 178.035 176.300 -0.289 0.000 0.963 115 D CA 0.985 54.871 54.000 -0.190 0.000 0.864 115 D CB -0.203 40.495 40.800 -0.170 0.000 1.009 115 D HN 0.149 nan 8.370 nan 0.000 0.479 116 V N 0.664 120.300 119.914 -0.463 0.000 2.278 116 V HA -0.296 3.824 4.120 0.001 0.000 0.251 116 V C 2.402 178.218 176.094 -0.463 0.000 1.062 116 V CA 2.019 64.003 62.300 -0.526 0.000 1.038 116 V CB -0.738 30.593 31.823 -0.819 0.000 0.646 116 V HN 0.215 nan 8.190 nan 0.000 0.447 117 S N -1.281 113.970 115.700 -0.747 0.000 2.399 117 S HA -0.191 4.279 4.470 0.001 0.000 0.231 117 S C 2.060 176.552 174.600 -0.179 0.000 1.022 117 S CA 1.376 59.222 58.200 -0.591 0.000 0.983 117 S CB -0.241 62.470 63.200 -0.815 0.000 0.803 117 S HN 0.563 nan 8.310 nan 0.000 0.480 118 K N -0.093 120.239 120.400 -0.114 0.000 2.211 118 K HA -0.024 4.297 4.320 0.001 0.000 0.203 118 K C 2.088 178.797 176.600 0.180 0.000 1.050 118 K CA 1.019 57.349 56.287 0.072 0.000 0.945 118 K CB -0.424 32.166 32.500 0.149 0.000 0.732 118 K HN 0.477 nan 8.250 nan 0.000 0.451 119 G N 1.036 109.867 108.800 0.051 0.000 2.408 119 G HA2 -0.141 3.820 3.960 0.001 0.000 0.213 119 G HA3 -0.141 3.820 3.960 0.001 0.000 0.213 119 G C 1.424 176.382 174.900 0.097 0.000 1.177 119 G CA 0.049 45.178 45.100 0.048 0.000 0.802 119 G HN 0.118 nan 8.290 nan 0.000 0.533 120 I N -0.008 120.595 120.570 0.055 0.000 2.700 120 I HA -0.134 4.036 4.170 0.001 0.000 0.261 120 I C 2.273 178.494 176.117 0.173 0.000 1.219 120 I CA 0.980 62.342 61.300 0.103 0.000 1.463 120 I CB -0.217 37.823 38.000 0.067 0.000 1.092 120 I HN 0.325 nan 8.210 nan 0.000 0.452 121 H N 0.708 119.805 119.070 0.045 0.000 2.370 121 H HA 0.041 4.598 4.556 0.001 0.000 0.304 121 H C 2.393 177.802 175.328 0.135 0.000 1.055 121 H CA 0.972 57.043 56.048 0.039 0.000 1.373 121 H CB 0.400 30.126 29.762 -0.059 0.000 1.423 121 H HN 0.160 nan 8.280 nan 0.000 0.533 122 I N -0.149 120.568 120.570 0.247 0.000 2.500 122 I HA -0.159 4.011 4.170 0.001 0.000 0.252 122 I C 2.118 178.377 176.117 0.237 0.000 1.142 122 I CA 0.596 61.994 61.300 0.162 0.000 1.451 122 I CB 0.044 38.087 38.000 0.072 0.000 1.093 122 I HN 0.219 nan 8.210 nan 0.000 0.430 123 S N 0.737 116.577 115.700 0.233 0.000 2.327 123 S HA 0.078 4.548 4.470 0.001 0.000 0.213 123 S C 2.139 176.895 174.600 0.259 0.000 1.032 123 S CA 0.979 59.319 58.200 0.233 0.000 0.960 123 S CB -0.278 63.014 63.200 0.153 0.000 0.900 123 S HN 0.444 nan 8.310 nan 0.000 0.469 124 A N 0.687 123.637 122.820 0.217 0.000 1.835 124 A HA 0.062 4.382 4.320 0.001 0.000 0.213 124 A C 1.995 179.703 177.584 0.207 0.000 1.210 124 A CA 1.219 53.368 52.037 0.187 0.000 0.605 124 A CB -1.278 17.826 19.000 0.173 0.000 0.860 124 A HN 0.484 nan 8.150 nan 0.000 0.447 125 Y N 2.181 122.548 120.300 0.110 0.000 2.097 125 Y HA -0.277 4.274 4.550 0.001 0.000 0.282 125 Y C 2.945 178.905 175.900 0.100 0.000 1.152 125 Y CA 2.390 60.540 58.100 0.083 0.000 1.136 125 Y CB -0.533 37.946 38.460 0.032 0.000 0.975 125 Y HN 0.437 nan 8.280 nan 0.000 0.498 126 S N -0.681 115.282 115.700 0.439 0.000 2.428 126 S HA -0.371 4.100 4.470 0.001 0.000 0.240 126 S C 1.933 176.544 174.600 0.019 0.000 1.036 126 S CA 1.582 59.973 58.200 0.318 0.000 1.009 126 S CB -1.509 61.932 63.200 0.402 0.000 0.803 126 S HN 0.659 nan 8.310 nan 0.000 0.486 127 Y N 2.790 122.878 120.300 -0.354 0.000 2.128 127 Y HA -0.025 4.526 4.550 0.001 0.000 0.284 127 Y C 2.680 178.392 175.900 -0.314 0.000 1.154 127 Y CA 0.779 58.513 58.100 -0.610 0.000 1.149 127 Y CB -1.207 36.945 38.460 -0.513 0.000 0.976 127 Y HN 0.355 nan 8.280 nan 0.000 0.505 128 A N -0.282 122.335 122.820 -0.338 0.000 1.835 128 A HA -0.211 4.110 4.320 0.001 0.000 0.215 128 A C 2.440 179.802 177.584 -0.371 0.000 1.199 128 A CA 2.618 54.407 52.037 -0.414 0.000 0.615 128 A CB -1.427 17.273 19.000 -0.502 0.000 0.838 128 A HN 0.541 nan 8.150 nan 0.000 0.444 129 S N -0.564 114.918 115.700 -0.363 0.000 2.420 129 S HA -0.219 4.252 4.470 0.001 0.000 0.237 129 S C 1.908 176.458 174.600 -0.083 0.000 1.023 129 S CA 1.793 59.905 58.200 -0.146 0.000 0.991 129 S CB -0.485 62.764 63.200 0.083 0.000 0.792 129 S HN 0.560 nan 8.310 nan 0.000 0.488 130 M N 1.235 120.768 119.600 -0.111 0.000 2.287 130 M HA 0.175 4.656 4.480 0.001 0.000 0.266 130 M C 2.271 178.473 176.300 -0.163 0.000 1.079 130 M CA 1.157 56.411 55.300 -0.077 0.000 1.146 130 M CB -0.288 32.309 32.600 -0.006 0.000 1.374 130 M HN 0.426 nan 8.290 nan 0.000 0.435 131 A N 0.337 122.980 122.820 -0.295 0.000 1.969 131 A HA -0.173 4.148 4.320 0.001 0.000 0.218 131 A C 2.055 179.485 177.584 -0.258 0.000 1.169 131 A CA 1.756 53.593 52.037 -0.332 0.000 0.635 131 A CB -0.570 18.151 19.000 -0.466 0.000 0.810 131 A HN 0.551 nan 8.150 nan 0.000 0.445 132 K N -0.135 120.138 120.400 -0.211 0.000 1.984 132 K HA -0.059 4.262 4.320 0.001 0.000 0.209 132 K C 2.177 178.712 176.600 -0.109 0.000 1.046 132 K CA 1.267 57.464 56.287 -0.151 0.000 0.934 132 K CB -0.375 32.055 32.500 -0.117 0.000 0.717 132 K HN 0.307 nan 8.250 nan 0.000 0.438 133 A N 0.829 123.604 122.820 -0.075 0.000 1.933 133 A HA -0.103 4.217 4.320 0.001 0.000 0.218 133 A C 2.041 179.594 177.584 -0.051 0.000 1.175 133 A CA 1.437 53.451 52.037 -0.038 0.000 0.628 133 A CB -0.419 18.578 19.000 -0.005 0.000 0.814 133 A HN 0.355 nan 8.150 nan 0.000 0.444 134 L N -1.655 119.518 121.223 -0.084 0.000 2.357 134 L HA 0.078 4.419 4.340 0.001 0.000 0.211 134 L C 2.215 179.008 176.870 -0.128 0.000 1.075 134 L CA -0.040 54.750 54.840 -0.082 0.000 0.830 134 L CB -0.360 41.658 42.059 -0.068 0.000 0.996 134 L HN 0.292 nan 8.230 nan 0.000 0.467 135 L N 1.461 122.546 121.223 -0.229 0.000 2.010 135 L HA -0.196 4.144 4.340 0.001 0.000 0.219 135 L C -0.364 176.312 176.870 -0.323 0.000 1.077 135 L CA 2.525 57.118 54.840 -0.411 0.000 0.773 135 L CB -1.681 39.956 42.059 -0.703 0.000 0.892 135 L HN 0.078 nan 8.230 nan 0.000 0.436 136 P HA -0.192 nan 4.420 nan 0.000 0.218 136 P C 1.476 178.830 177.300 0.090 0.000 1.154 136 P CA 2.094 65.251 63.100 0.094 0.000 0.872 136 P CB -0.271 31.476 31.700 0.077 0.000 0.790 137 I N -6.170 114.412 120.570 0.021 0.000 3.812 137 I HA 0.229 4.400 4.170 0.001 0.000 0.319 137 I C 0.334 176.462 176.117 0.019 0.000 1.353 137 I CA 0.063 61.379 61.300 0.026 0.000 1.170 137 I CB -0.721 37.287 38.000 0.013 0.000 1.057 137 I HN -0.172 nan 8.210 nan 0.000 0.411 138 M N 1.470 121.082 119.600 0.020 0.000 2.300 138 M HA 0.344 4.825 4.480 0.001 0.000 0.348 138 M C -0.436 175.895 176.300 0.051 0.000 1.151 138 M CA -0.247 55.062 55.300 0.014 0.000 1.046 138 M CB 1.495 34.078 32.600 -0.029 0.000 1.647 138 M HN 0.142 nan 8.290 nan 0.000 0.451 139 N N 3.445 122.164 118.700 0.033 0.000 2.503 139 N HA 0.275 5.016 4.740 0.001 0.000 0.267 139 N C -2.422 173.111 175.510 0.038 0.000 1.214 139 N CA -0.723 52.347 53.050 0.033 0.000 0.959 139 N CB 0.485 38.981 38.487 0.015 0.000 1.142 139 N HN 0.349 nan 8.380 nan 0.000 0.455 140 P HA 0.090 nan 4.420 nan 0.000 0.271 140 P C 0.446 177.753 177.300 0.011 0.000 1.216 140 P CA 0.209 63.331 63.100 0.036 0.000 0.776 140 P CB 0.899 32.613 31.700 0.024 0.000 0.881 141 G N 1.322 110.126 108.800 0.007 0.000 2.176 141 G HA2 -0.146 3.815 3.960 0.001 0.000 0.232 141 G HA3 -0.146 3.815 3.960 0.001 0.000 0.232 141 G C 0.516 175.409 174.900 -0.011 0.000 0.986 141 G CA -0.155 44.937 45.100 -0.013 0.000 0.643 141 G HN 0.886 nan 8.290 nan 0.000 0.522 142 G N -0.378 108.424 108.800 0.002 0.000 2.634 142 G HA2 0.556 4.517 3.960 0.001 0.000 0.255 142 G HA3 0.556 4.517 3.960 0.001 0.000 0.255 142 G C -0.001 174.900 174.900 0.003 0.000 1.205 142 G CA 0.901 46.002 45.100 0.001 0.000 0.884 142 G HN 1.216 nan 8.290 nan 0.000 0.549 143 S N -0.961 114.744 115.700 0.008 0.000 2.547 143 S HA 0.622 5.093 4.470 0.001 0.000 0.281 143 S C -0.762 173.856 174.600 0.031 0.000 1.118 143 S CA -0.708 57.504 58.200 0.021 0.000 0.947 143 S CB 0.889 64.106 63.200 0.029 0.000 1.053 143 S HN 0.439 nan 8.310 nan 0.000 0.482 144 I N 3.812 124.411 120.570 0.047 0.000 2.418 144 I HA 0.593 4.763 4.170 0.001 0.000 0.287 144 I C -0.742 175.483 176.117 0.181 0.000 1.008 144 I CA -0.901 60.449 61.300 0.084 0.000 1.104 144 I CB 1.899 39.902 38.000 0.005 0.000 1.264 144 I HN 0.375 nan 8.210 nan 0.000 0.438 145 V N 5.811 125.845 119.914 0.201 0.000 2.577 145 V HA 0.889 5.010 4.120 0.001 0.000 0.303 145 V C -0.314 175.878 176.094 0.163 0.000 1.042 145 V CA 0.029 62.426 62.300 0.162 0.000 0.872 145 V CB 1.720 33.594 31.823 0.085 0.000 0.998 145 V HN 0.812 nan 8.190 nan 0.000 0.423 146 G N 6.244 115.045 108.800 0.001 0.000 2.473 146 G HA2 0.621 4.582 3.960 0.001 0.000 0.321 146 G HA3 0.621 4.582 3.960 0.001 0.000 0.321 146 G C -0.599 174.258 174.900 -0.072 0.000 1.200 146 G CA -1.059 44.008 45.100 -0.054 0.000 0.963 146 G HN 0.613 nan 8.290 nan 0.000 0.483 147 M N 1.050 120.654 119.600 0.008 0.000 2.241 147 M HA 0.394 4.875 4.480 0.001 0.000 0.335 147 M C -0.543 175.762 176.300 0.007 0.000 1.122 147 M CA -0.347 54.964 55.300 0.019 0.000 1.164 147 M CB 1.187 33.823 32.600 0.060 0.000 1.459 147 M HN 0.554 nan 8.290 nan 0.000 0.461 148 D N 0.425 120.838 120.400 0.022 0.000 2.570 148 D HA 0.527 5.168 4.640 0.001 0.000 0.244 148 D C -1.978 174.396 176.300 0.124 0.000 1.178 148 D CA -0.399 53.623 54.000 0.037 0.000 0.881 148 D CB 1.758 42.513 40.800 -0.075 0.000 1.453 148 D HN 0.426 nan 8.370 nan 0.000 0.447 149 F N 1.751 121.675 119.950 -0.043 0.000 2.971 149 F HA 0.221 4.749 4.527 0.001 0.000 0.373 149 F C -0.565 175.174 175.800 -0.102 0.000 1.288 149 F CA -0.737 57.200 58.000 -0.106 0.000 1.204 149 F CB 0.443 39.335 39.000 -0.181 0.000 1.852 149 F HN 0.298 nan 8.300 nan 0.000 0.624 150 D N 4.783 125.072 120.400 -0.184 0.000 8.267 150 D HA -0.178 4.463 4.640 0.001 0.000 0.138 150 D C -1.997 174.277 176.300 -0.044 0.000 1.262 150 D CA 0.403 54.349 54.000 -0.090 0.000 0.885 150 D CB 0.766 41.500 40.800 -0.110 0.000 1.723 150 D HN 0.259 nan 8.370 nan 0.000 0.984 151 P HA 0.063 nan 4.420 nan 0.000 0.261 151 P C 0.841 178.164 177.300 0.037 0.000 1.268 151 P CA -0.141 62.997 63.100 0.063 0.000 0.833 151 P CB 0.536 32.297 31.700 0.102 0.000 1.231 152 S N 0.525 116.239 115.700 0.023 0.000 2.380 152 S HA -0.162 4.309 4.470 0.001 0.000 0.229 152 S C 0.994 175.590 174.600 -0.006 0.000 1.043 152 S CA 1.174 59.381 58.200 0.013 0.000 1.038 152 S CB -0.652 62.552 63.200 0.006 0.000 0.872 152 S HN 0.317 nan 8.310 nan 0.000 0.456 153 R N 0.805 121.294 120.500 -0.018 0.000 2.637 153 R HA 0.726 5.067 4.340 0.001 0.000 0.291 153 R C -0.984 175.300 176.300 -0.027 0.000 0.963 153 R CA -0.648 55.434 56.100 -0.030 0.000 0.901 153 R CB 1.414 31.688 30.300 -0.044 0.000 1.160 153 R HN 0.138 nan 8.270 nan 0.000 0.457 154 A N 5.231 128.022 122.820 -0.049 0.000 2.454 154 A HA 0.354 4.675 4.320 0.001 0.000 0.260 154 A C 0.382 177.935 177.584 -0.051 0.000 1.106 154 A CA -0.317 51.678 52.037 -0.071 0.000 0.780 154 A CB 0.070 18.988 19.000 -0.136 0.000 1.044 154 A HN 0.827 nan 8.150 nan 0.000 0.498 155 M N 3.074 122.665 119.600 -0.015 0.000 2.602 155 M HA 0.684 5.165 4.480 0.001 0.000 0.312 155 M C -2.797 173.512 176.300 0.015 0.000 1.181 155 M CA -2.149 53.161 55.300 0.017 0.000 0.910 155 M CB 1.975 34.621 32.600 0.077 0.000 1.723 155 M HN 0.366 nan 8.290 nan 0.000 0.459 156 P HA 0.258 nan 4.420 nan 0.000 0.271 156 P C 0.291 177.627 177.300 0.060 0.000 1.218 156 P CA 0.807 63.912 63.100 0.008 0.000 0.780 156 P CB 1.348 33.052 31.700 0.007 0.000 0.901 157 A N 2.007 124.856 122.820 0.049 0.000 1.710 157 A HA -0.356 3.965 4.320 0.001 0.000 0.225 157 A C 1.664 179.302 177.584 0.090 0.000 0.527 157 A CA 1.406 53.483 52.037 0.068 0.000 1.123 157 A CB -2.998 16.043 19.000 0.069 0.000 1.445 157 A HN 0.507 nan 8.150 nan 0.000 0.714 158 Y N 1.287 121.576 120.300 -0.019 0.000 2.193 158 Y HA -0.208 4.343 4.550 0.001 0.000 0.285 158 Y C 1.795 177.706 175.900 0.018 0.000 1.166 158 Y CA 2.537 60.622 58.100 -0.026 0.000 1.181 158 Y CB -0.251 38.203 38.460 -0.010 0.000 0.976 158 Y HN 0.763 nan 8.280 nan 0.000 0.520 159 N N -1.771 117.003 118.700 0.124 0.000 1.238 159 N HA -0.386 4.354 4.740 0.001 0.000 0.139 159 N C 0.927 176.494 175.510 0.096 0.000 0.512 159 N CA 2.254 55.354 53.050 0.082 0.000 1.011 159 N CB -1.769 36.853 38.487 0.224 0.000 1.386 159 N HN 0.501 nan 8.380 nan 0.000 0.471 160 W N 0.230 121.673 121.300 0.238 0.000 2.465 160 W HA 0.086 4.747 4.660 0.001 0.000 0.268 160 W C 2.531 179.067 176.519 0.029 0.000 1.242 160 W CA 0.767 58.187 57.345 0.125 0.000 1.248 160 W CB -0.299 29.147 29.460 -0.023 0.000 1.118 160 W HN 0.394 nan 8.180 nan 0.000 0.587 161 M N 0.160 119.800 119.600 0.066 0.000 2.394 161 M HA -0.069 4.412 4.480 0.001 0.000 0.264 161 M C 1.737 178.125 176.300 0.147 0.000 1.073 161 M CA 1.813 57.049 55.300 -0.107 0.000 1.111 161 M CB -0.844 31.392 32.600 -0.608 0.000 1.401 161 M HN -0.209 nan 8.290 nan 0.000 0.448 162 T N -0.388 114.373 114.554 0.344 0.000 2.701 162 T HA -0.077 4.274 4.350 0.001 0.000 0.263 162 T C 1.835 176.693 174.700 0.264 0.000 1.040 162 T CA 1.737 64.113 62.100 0.459 0.000 1.147 162 T CB -0.669 68.398 68.868 0.332 0.000 0.865 162 T HN 0.238 nan 8.240 nan 0.000 0.426 163 V N 2.025 122.073 119.914 0.223 0.000 2.392 163 V HA -0.194 3.927 4.120 0.001 0.000 0.249 163 V C 2.915 179.151 176.094 0.236 0.000 1.059 163 V CA 1.727 64.163 62.300 0.228 0.000 1.051 163 V CB -1.277 30.733 31.823 0.311 0.000 0.658 163 V HN 0.558 nan 8.190 nan 0.000 0.455 164 A N -0.625 122.334 122.820 0.233 0.000 1.968 164 A HA -0.156 4.165 4.320 0.001 0.000 0.217 164 A C 2.215 179.902 177.584 0.172 0.000 1.169 164 A CA 1.741 53.891 52.037 0.189 0.000 0.638 164 A CB -0.362 18.727 19.000 0.148 0.000 0.812 164 A HN 0.421 nan 8.150 nan 0.000 0.446 165 K N -0.282 120.234 120.400 0.194 0.000 2.116 165 K HA 0.036 4.357 4.320 0.001 0.000 0.203 165 K C 2.300 178.984 176.600 0.139 0.000 1.052 165 K CA 1.260 57.654 56.287 0.179 0.000 0.952 165 K CB -0.407 32.247 32.500 0.256 0.000 0.729 165 K HN 0.345 nan 8.250 nan 0.000 0.446 166 S N -0.245 115.545 115.700 0.150 0.000 2.368 166 S HA -0.105 4.366 4.470 0.001 0.000 0.225 166 S C 1.906 176.577 174.600 0.119 0.000 1.030 166 S CA 1.284 59.557 58.200 0.121 0.000 0.999 166 S CB -0.329 62.944 63.200 0.121 0.000 0.844 166 S HN 0.397 nan 8.310 nan 0.000 0.459 167 A N 1.648 124.550 122.820 0.136 0.000 1.972 167 A HA 0.021 4.342 4.320 0.001 0.000 0.219 167 A C 2.172 179.827 177.584 0.119 0.000 1.169 167 A CA 1.281 53.398 52.037 0.133 0.000 0.635 167 A CB -0.746 18.343 19.000 0.148 0.000 0.810 167 A HN 0.571 nan 8.150 nan 0.000 0.446 168 L N -0.079 121.207 121.223 0.106 0.000 2.017 168 L HA -0.203 4.138 4.340 0.001 0.000 0.208 168 L C 2.357 179.251 176.870 0.040 0.000 1.073 168 L CA 2.444 57.323 54.840 0.066 0.000 0.745 168 L CB -0.764 41.319 42.059 0.040 0.000 0.894 168 L HN 0.555 nan 8.230 nan 0.000 0.432 169 E N -0.617 119.606 120.200 0.039 0.000 2.058 169 E HA -0.245 4.106 4.350 0.001 0.000 0.194 169 E C 2.209 178.860 176.600 0.085 0.000 0.997 169 E CA 1.514 57.930 56.400 0.026 0.000 0.801 169 E CB -0.183 29.531 29.700 0.023 0.000 0.746 169 E HN 0.421 nan 8.360 nan 0.000 0.450 170 S N 0.376 116.152 115.700 0.127 0.000 2.368 170 S HA -0.144 4.327 4.470 0.001 0.000 0.225 170 S C 2.170 176.959 174.600 0.315 0.000 1.030 170 S CA 1.083 59.409 58.200 0.210 0.000 0.999 170 S CB -0.162 63.169 63.200 0.217 0.000 0.844 170 S HN 0.093 nan 8.310 nan 0.000 0.459 171 V N 2.808 122.860 119.914 0.230 0.000 2.332 171 V HA -0.177 3.944 4.120 0.001 0.000 0.248 171 V C 2.525 178.791 176.094 0.287 0.000 1.055 171 V CA 2.086 64.530 62.300 0.239 0.000 1.038 171 V CB -1.240 30.672 31.823 0.149 0.000 0.651 171 V HN 0.583 nan 8.190 nan 0.000 0.450 172 N N 0.813 119.654 118.700 0.236 0.000 2.060 172 N HA -0.248 4.493 4.740 0.001 0.000 0.195 172 N C 1.944 177.554 175.510 0.166 0.000 1.028 172 N CA 2.008 55.203 53.050 0.243 0.000 0.861 172 N CB -0.299 38.239 38.487 0.084 0.000 1.029 172 N HN 0.454 nan 8.380 nan 0.000 0.428 173 R N -1.384 119.184 120.500 0.112 0.000 2.105 173 R HA -0.092 4.248 4.340 0.001 0.000 0.239 173 R C 2.055 178.297 176.300 -0.098 0.000 1.135 173 R CA 1.543 57.627 56.100 -0.027 0.000 0.967 173 R CB -0.417 29.807 30.300 -0.128 0.000 0.861 173 R HN 0.307 nan 8.270 nan 0.000 0.442 174 F N -0.383 119.583 119.950 0.026 0.000 2.234 174 F HA -0.094 4.434 4.527 0.001 0.000 0.296 174 F C 2.278 178.073 175.800 -0.009 0.000 1.089 174 F CA 0.669 58.675 58.000 0.010 0.000 1.343 174 F CB -0.274 38.729 39.000 0.005 0.000 1.040 174 F HN -0.233 nan 8.300 nan 0.000 0.498 175 V N -0.076 119.936 119.914 0.162 0.000 2.515 175 V HA -0.261 3.860 4.120 0.001 0.000 0.250 175 V C 2.559 178.660 176.094 0.012 0.000 1.058 175 V CA 1.472 63.786 62.300 0.024 0.000 1.064 175 V CB -1.349 30.433 31.823 -0.069 0.000 0.675 175 V HN 0.340 nan 8.190 nan 0.000 0.461 176 A N 1.878 124.721 122.820 0.038 0.000 1.873 176 A HA -0.262 4.059 4.320 0.001 0.000 0.218 176 A C 2.402 179.991 177.584 0.009 0.000 1.193 176 A CA 2.263 54.310 52.037 0.018 0.000 0.629 176 A CB -0.550 18.454 19.000 0.007 0.000 0.826 176 A HN 0.639 nan 8.150 nan 0.000 0.447 177 R N -1.081 119.419 120.500 0.001 0.000 2.148 177 R HA -0.037 4.304 4.340 0.001 0.000 0.223 177 R C 1.255 177.582 176.300 0.046 0.000 1.088 177 R CA 1.366 57.472 56.100 0.010 0.000 0.985 177 R CB -0.461 29.831 30.300 -0.013 0.000 0.880 177 R HN 0.423 nan 8.270 nan 0.000 0.451 178 E N 1.440 121.672 120.200 0.052 0.000 2.107 178 E HA -0.019 4.332 4.350 0.001 0.000 0.191 178 E C 1.956 178.607 176.600 0.085 0.000 0.982 178 E CA 1.380 57.822 56.400 0.069 0.000 0.809 178 E CB -0.057 29.661 29.700 0.030 0.000 0.756 178 E HN 0.489 nan 8.360 nan 0.000 0.459 179 A N 0.829 123.662 122.820 0.021 0.000 2.016 179 A HA 0.049 4.370 4.320 0.001 0.000 0.217 179 A C 2.395 180.042 177.584 0.105 0.000 1.162 179 A CA 1.320 53.359 52.037 0.004 0.000 0.662 179 A CB -0.737 18.235 19.000 -0.047 0.000 0.812 179 A HN 0.301 nan 8.150 nan 0.000 0.450 180 G N 0.606 109.455 108.800 0.083 0.000 2.469 180 G HA2 -0.291 3.670 3.960 0.001 0.000 0.219 180 G HA3 -0.291 3.670 3.960 0.001 0.000 0.219 180 G C 1.551 176.510 174.900 0.097 0.000 1.150 180 G CA 1.179 46.322 45.100 0.071 0.000 0.763 180 G HN 0.613 nan 8.290 nan 0.000 0.561 181 K N -0.707 119.776 120.400 0.138 0.000 2.360 181 K HA -0.059 4.262 4.320 0.001 0.000 0.201 181 K C 1.442 178.045 176.600 0.006 0.000 1.046 181 K CA 0.898 57.224 56.287 0.065 0.000 0.945 181 K CB -0.122 32.399 32.500 0.036 0.000 0.750 181 K HN 0.511 nan 8.250 nan 0.000 0.464 182 Y N -0.874 119.417 120.300 -0.016 0.000 2.467 182 Y HA 0.236 4.787 4.550 0.001 0.000 0.250 182 Y C 1.491 177.381 175.900 -0.017 0.000 1.155 182 Y CA -0.067 58.023 58.100 -0.016 0.000 1.249 182 Y CB 0.937 39.386 38.460 -0.019 0.000 1.146 182 Y HN 0.180 nan 8.280 nan 0.000 0.524 183 G N -0.052 108.827 108.800 0.131 0.000 2.176 183 G HA2 -0.274 3.687 3.960 0.001 0.000 0.253 183 G HA3 -0.274 3.687 3.960 0.001 0.000 0.253 183 G C 0.116 175.047 174.900 0.051 0.000 0.979 183 G CA 0.181 45.320 45.100 0.065 0.000 0.641 183 G HN 0.114 nan 8.290 nan 0.000 0.530 184 V N 1.140 121.092 119.914 0.064 0.000 3.003 184 V HA 0.538 4.659 4.120 0.001 0.000 0.305 184 V C 1.022 177.126 176.094 0.016 0.000 1.078 184 V CA -0.124 62.189 62.300 0.023 0.000 1.083 184 V CB 1.263 33.077 31.823 -0.015 0.000 1.039 184 V HN 0.421 nan 8.190 nan 0.000 0.481 185 R N 1.450 121.956 120.500 0.012 0.000 2.664 185 R HA 0.631 4.972 4.340 0.001 0.000 0.286 185 R C -0.723 175.595 176.300 0.030 0.000 0.967 185 R CA -0.417 55.694 56.100 0.019 0.000 0.933 185 R CB 1.856 32.168 30.300 0.019 0.000 1.146 185 R HN 0.656 nan 8.270 nan 0.000 0.468 186 S N 1.742 117.468 115.700 0.044 0.000 2.478 186 S HA 0.492 4.963 4.470 0.001 0.000 0.312 186 S C -1.044 173.611 174.600 0.091 0.000 1.094 186 S CA -0.686 57.571 58.200 0.094 0.000 1.081 186 S CB 0.541 63.802 63.200 0.103 0.000 1.007 186 S HN 0.553 nan 8.310 nan 0.000 0.475 187 N N 2.659 121.420 118.700 0.102 0.000 2.396 187 N HA 0.541 5.281 4.740 0.001 0.000 0.275 187 N C -2.033 173.471 175.510 -0.010 0.000 1.218 187 N CA -0.545 52.525 53.050 0.033 0.000 0.812 187 N CB 1.593 40.093 38.487 0.022 0.000 1.592 187 N HN 0.418 nan 8.380 nan 0.000 0.480 188 L N 1.160 122.335 121.223 -0.081 0.000 2.365 188 L HA 0.549 4.889 4.340 0.001 0.000 0.273 188 L C -0.540 176.236 176.870 -0.156 0.000 1.000 188 L CA -0.854 53.901 54.840 -0.141 0.000 0.819 188 L CB 1.913 43.861 42.059 -0.184 0.000 1.284 188 L HN 0.258 nan 8.230 nan 0.000 0.418 189 V N 2.660 122.504 119.914 -0.116 0.000 2.427 189 V HA 0.742 4.863 4.120 0.001 0.000 0.286 189 V C 0.151 176.169 176.094 -0.127 0.000 1.034 189 V CA -0.703 61.533 62.300 -0.106 0.000 0.893 189 V CB 1.543 33.358 31.823 -0.014 0.000 0.982 189 V HN 0.853 nan 8.190 nan 0.000 0.452 190 A N 4.442 127.143 122.820 -0.199 0.000 2.394 190 A HA 0.834 5.155 4.320 0.001 0.000 0.333 190 A C 0.246 177.809 177.584 -0.035 0.000 1.397 190 A CA -0.195 51.749 52.037 -0.155 0.000 0.884 190 A CB 0.407 19.220 19.000 -0.311 0.000 1.147 190 A HN 1.119 nan 8.150 nan 0.000 0.505 191 A N 1.877 124.700 122.820 0.005 0.000 2.252 191 A HA 0.845 5.165 4.320 0.001 0.000 0.305 191 A C 0.765 178.225 177.584 -0.207 0.000 1.097 191 A CA 0.089 52.142 52.037 0.026 0.000 0.849 191 A CB 0.491 19.605 19.000 0.191 0.000 1.142 191 A HN 1.333 nan 8.150 nan 0.000 0.499 192 G N -0.948 107.555 108.800 -0.496 0.000 2.535 192 G HA2 0.569 4.530 3.960 0.001 0.000 0.303 192 G HA3 0.569 4.530 3.960 0.001 0.000 0.303 192 G C -2.921 171.779 174.900 -0.333 0.000 1.237 192 G CA -1.638 42.747 45.100 -1.193 0.000 0.986 192 G HN 0.496 nan 8.290 nan 0.000 0.494 193 P HA 0.191 nan 4.420 nan 0.000 0.267 193 P C -0.461 177.007 177.300 0.280 0.000 1.205 193 P CA 0.093 63.240 63.100 0.077 0.000 0.765 193 P CB 0.731 32.414 31.700 -0.028 0.000 0.828 194 I N 3.481 124.159 120.570 0.179 0.000 2.603 194 I HA 0.344 4.515 4.170 0.001 0.000 0.300 194 I C 0.774 176.929 176.117 0.062 0.000 1.017 194 I CA -0.791 60.576 61.300 0.112 0.000 1.098 194 I CB 1.877 39.944 38.000 0.111 0.000 1.279 194 I HN 0.210 nan 8.210 nan 0.000 0.437 195 R N 3.040 123.558 120.500 0.030 0.000 2.198 195 R HA 0.369 4.710 4.340 0.001 0.000 0.339 195 R C -0.531 175.784 176.300 0.026 0.000 1.020 195 R CA -0.292 55.822 56.100 0.024 0.000 0.864 195 R CB 0.810 31.117 30.300 0.012 0.000 1.105 195 R HN 0.645 nan 8.270 nan 0.000 0.463 196 T N 0.881 115.451 114.554 0.027 0.000 2.893 196 T HA 0.248 4.599 4.350 0.001 0.000 0.324 196 T C 1.406 176.113 174.700 0.011 0.000 1.082 196 T CA -0.805 61.310 62.100 0.025 0.000 0.983 196 T CB 0.637 69.528 68.868 0.040 0.000 1.005 196 T HN 0.628 nan 8.240 nan 0.000 0.475 197 L N 0.670 121.895 121.223 0.003 0.000 4.527 197 L HA -0.416 3.924 4.340 0.001 0.000 0.363 197 L C 2.326 179.195 176.870 -0.001 0.000 1.264 197 L CA 2.157 56.995 54.840 -0.004 0.000 0.786 197 L CB -1.511 40.540 42.059 -0.013 0.000 1.191 197 L HN 0.767 nan 8.230 nan 0.000 0.575 198 A N -1.789 121.032 122.820 0.002 0.000 2.288 198 A HA 0.202 4.522 4.320 0.001 0.000 0.216 198 A C 1.808 179.392 177.584 0.001 0.000 1.199 198 A CA 0.564 52.602 52.037 0.002 0.000 0.891 198 A CB 0.033 19.035 19.000 0.004 0.000 0.923 198 A HN 0.463 nan 8.150 nan 0.000 0.500 199 M N -0.151 119.451 119.600 0.002 0.000 2.618 199 M HA 0.082 4.563 4.480 0.001 0.000 0.240 199 M C 0.503 176.807 176.300 0.007 0.000 1.123 199 M CA 1.127 56.429 55.300 0.002 0.000 1.060 199 M CB 0.077 32.680 32.600 0.005 0.000 1.535 199 M HN 0.195 nan 8.290 nan 0.000 0.507 200 S N -0.235 115.469 115.700 0.007 0.000 2.540 200 S HA 0.380 4.851 4.470 0.001 0.000 0.218 200 S C 1.026 175.630 174.600 0.007 0.000 0.977 200 S CA 0.241 58.445 58.200 0.008 0.000 0.918 200 S CB 0.560 63.763 63.200 0.005 0.000 0.806 200 S HN 0.554 nan 8.310 nan 0.000 0.496 201 A N 0.383 123.206 122.820 0.005 0.000 2.589 201 A HA 0.543 4.864 4.320 0.001 0.000 0.283 201 A C 1.000 178.586 177.584 0.004 0.000 1.187 201 A CA -0.241 51.799 52.037 0.005 0.000 0.957 201 A CB -0.131 18.871 19.000 0.003 0.000 1.175 201 A HN 0.470 nan 8.150 nan 0.000 0.532 202 I N -0.574 120.000 120.570 0.005 0.000 4.181 202 I HA 0.075 4.246 4.170 0.001 0.000 0.331 202 I C 0.946 177.071 176.117 0.014 0.000 1.312 202 I CA 0.500 61.803 61.300 0.005 0.000 1.146 202 I CB 0.788 38.788 38.000 -0.001 0.000 1.074 202 I HN 0.192 nan 8.210 nan 0.000 0.402 203 V N -1.396 118.528 119.914 0.016 0.000 4.791 203 V HA 0.482 4.603 4.120 0.001 0.000 0.158 203 V C 1.351 177.456 176.094 0.018 0.000 1.013 203 V CA 0.270 62.583 62.300 0.022 0.000 1.393 203 V CB -1.014 30.825 31.823 0.028 0.000 2.056 203 V HN 0.053 nan 8.190 nan 0.000 0.477 204 G N 0.139 108.949 108.800 0.017 0.000 3.636 204 G HA2 0.593 4.553 3.960 0.001 0.000 0.260 204 G HA3 0.593 4.553 3.960 0.001 0.000 0.260 204 G C 0.115 175.021 174.900 0.010 0.000 1.014 204 G CA 0.736 45.844 45.100 0.014 0.000 1.797 204 G HN 1.078 nan 8.290 nan 0.000 0.637 205 G N -0.006 108.800 108.800 0.009 0.000 3.454 205 G HA2 0.433 4.394 3.960 0.001 0.000 0.162 205 G HA3 0.433 4.394 3.960 0.001 0.000 0.162 205 G C 1.044 175.948 174.900 0.007 0.000 1.223 205 G CA 0.506 45.610 45.100 0.007 0.000 1.394 205 G HN 0.545 nan 8.290 nan 0.000 0.709 206 A N -0.639 122.185 122.820 0.006 0.000 2.030 206 A HA 0.553 4.874 4.320 0.001 0.000 0.215 206 A C 1.395 178.982 177.584 0.006 0.000 1.164 206 A CA 0.801 52.842 52.037 0.005 0.000 0.697 206 A CB -0.225 18.778 19.000 0.004 0.000 0.827 206 A HN 0.335 nan 8.150 nan 0.000 0.457 207 L N -0.501 120.726 121.223 0.007 0.000 3.209 207 L HA 0.365 4.706 4.340 0.001 0.000 0.279 207 L C 0.751 177.628 176.870 0.012 0.000 1.301 207 L CA 0.028 54.872 54.840 0.007 0.000 1.004 207 L CB 1.064 43.124 42.059 0.003 0.000 1.402 207 L HN 0.278 nan 8.230 nan 0.000 0.577 208 G N -0.896 107.911 108.800 0.013 0.000 4.959 208 G HA2 0.136 4.097 3.960 0.001 0.000 0.297 208 G HA3 0.136 4.097 3.960 0.001 0.000 0.297 208 G C 0.431 175.340 174.900 0.016 0.000 1.351 208 G CA -0.075 45.035 45.100 0.017 0.000 1.016 208 G HN 0.107 nan 8.290 nan 0.000 0.592 209 E N -0.048 120.161 120.200 0.014 0.000 2.330 209 E HA 0.089 4.440 4.350 0.001 0.000 0.200 209 E C 1.178 177.786 176.600 0.014 0.000 0.922 209 E CA 0.551 56.959 56.400 0.013 0.000 0.935 209 E CB 0.881 30.588 29.700 0.012 0.000 0.917 209 E HN 0.577 nan 8.360 nan 0.000 0.491 210 E N 0.084 120.293 120.200 0.015 0.000 2.343 210 E HA 0.274 4.625 4.350 0.001 0.000 0.223 210 E C 0.730 177.340 176.600 0.016 0.000 0.977 210 E CA 0.336 56.745 56.400 0.015 0.000 1.027 210 E CB 0.090 29.799 29.700 0.015 0.000 1.769 210 E HN 0.014 nan 8.360 nan 0.000 0.531 211 A N 1.045 123.875 122.820 0.017 0.000 2.734 211 A HA 0.314 4.634 4.320 0.001 0.000 0.279 211 A C 1.160 178.757 177.584 0.022 0.000 1.386 211 A CA 0.464 52.513 52.037 0.019 0.000 0.987 211 A CB -0.675 18.336 19.000 0.018 0.000 1.041 211 A HN 0.370 nan 8.150 nan 0.000 0.569 212 G N -0.973 107.839 108.800 0.021 0.000 2.595 212 G HA2 0.225 4.185 3.960 0.001 0.000 0.213 212 G HA3 0.225 4.185 3.960 0.001 0.000 0.213 212 G C 1.359 176.275 174.900 0.027 0.000 1.141 212 G CA 0.824 45.938 45.100 0.023 0.000 0.806 212 G HN 0.674 nan 8.290 nan 0.000 0.530 213 A N 0.226 123.062 122.820 0.027 0.000 2.168 213 A HA 0.075 4.396 4.320 0.001 0.000 0.215 213 A C 2.217 179.825 177.584 0.039 0.000 1.152 213 A CA 1.007 53.062 52.037 0.031 0.000 0.716 213 A CB -0.206 18.810 19.000 0.027 0.000 0.794 213 A HN 0.281 nan 8.150 nan 0.000 0.465 214 Q N -0.278 119.545 119.800 0.038 0.000 2.112 214 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 214 Q C 1.305 177.342 176.000 0.062 0.000 0.987 214 Q CA 1.553 57.383 55.803 0.046 0.000 0.858 214 Q CB -0.326 28.437 28.738 0.041 0.000 0.905 214 Q HN 0.757 nan 8.270 nan 0.000 0.420 215 I N 0.007 120.611 120.570 0.058 0.000 3.735 215 I HA -0.055 4.116 4.170 0.001 0.000 0.310 215 I C 1.976 178.135 176.117 0.070 0.000 1.270 215 I CA 0.379 61.719 61.300 0.066 0.000 1.207 215 I CB -0.152 37.878 38.000 0.050 0.000 1.013 215 I HN 0.067 nan 8.210 nan 0.000 0.452 216 Q N 0.644 120.484 119.800 0.066 0.000 2.019 216 Q HA 0.125 4.466 4.340 0.001 0.000 0.195 216 Q C 2.099 178.151 176.000 0.086 0.000 0.981 216 Q CA 0.849 56.692 55.803 0.067 0.000 0.832 216 Q CB -0.112 28.656 28.738 0.051 0.000 0.902 216 Q HN 0.442 nan 8.270 nan 0.000 0.461 217 L N 0.911 122.180 121.223 0.076 0.000 2.447 217 L HA -0.162 4.178 4.340 0.001 0.000 0.225 217 L C 2.156 179.093 176.870 0.112 0.000 1.148 217 L CA 0.536 55.424 54.840 0.080 0.000 0.808 217 L CB -0.459 41.634 42.059 0.057 0.000 0.928 217 L HN 0.207 nan 8.230 nan 0.000 0.448 218 L N -0.536 120.767 121.223 0.132 0.000 2.121 218 L HA -0.023 4.318 4.340 0.001 0.000 0.200 218 L C 2.600 179.616 176.870 0.243 0.000 1.077 218 L CA 0.911 55.867 54.840 0.194 0.000 0.766 218 L CB -0.058 42.100 42.059 0.165 0.000 0.931 218 L HN 0.141 nan 8.230 nan 0.000 0.452 219 E N -0.467 119.838 120.200 0.175 0.000 2.333 219 E HA -0.256 4.095 4.350 0.001 0.000 0.198 219 E C 1.618 178.357 176.600 0.231 0.000 1.007 219 E CA 0.900 57.412 56.400 0.188 0.000 0.845 219 E CB 0.215 29.991 29.700 0.125 0.000 0.766 219 E HN 0.523 nan 8.360 nan 0.000 0.507 220 E N -0.022 120.290 120.200 0.187 0.000 2.079 220 E HA -0.045 4.306 4.350 0.001 0.000 0.191 220 E C 2.167 178.869 176.600 0.170 0.000 0.961 220 E CA 0.603 57.097 56.400 0.157 0.000 0.823 220 E CB -0.046 29.717 29.700 0.104 0.000 0.789 220 E HN 0.192 nan 8.360 nan 0.000 0.459 221 G N 1.084 109.977 108.800 0.154 0.000 2.462 221 G HA2 -0.264 3.697 3.960 0.001 0.000 0.220 221 G HA3 -0.264 3.697 3.960 0.001 0.000 0.220 221 G C 1.260 176.222 174.900 0.103 0.000 1.121 221 G CA 0.321 45.482 45.100 0.101 0.000 0.758 221 G HN 0.388 nan 8.290 nan 0.000 0.559 222 W N 1.112 122.419 121.300 0.012 0.000 2.363 222 W HA -0.099 4.561 4.660 0.001 0.000 0.296 222 W C 1.903 178.449 176.519 0.044 0.000 1.212 222 W CA 1.724 59.052 57.345 -0.029 0.000 1.260 222 W CB -0.107 29.322 29.460 -0.052 0.000 1.131 222 W HN 0.368 nan 8.180 nan 0.000 0.530 223 D N -0.396 120.211 120.400 0.344 0.000 2.149 223 D HA -0.193 4.447 4.640 0.001 0.000 0.201 223 D C 2.036 178.405 176.300 0.116 0.000 0.972 223 D CA 1.322 55.488 54.000 0.276 0.000 0.835 223 D CB 0.004 40.954 40.800 0.250 0.000 0.966 223 D HN -0.044 nan 8.370 nan 0.000 0.476 224 Q N 0.252 120.092 119.800 0.068 0.000 1.967 224 Q HA -0.158 4.183 4.340 0.001 0.000 0.210 224 Q C 2.236 178.211 176.000 -0.041 0.000 1.005 224 Q CA 1.890 57.699 55.803 0.010 0.000 0.862 224 Q CB -0.072 28.663 28.738 -0.004 0.000 0.939 224 Q HN 0.176 nan 8.270 nan 0.000 0.417 225 R N -0.001 120.433 120.500 -0.110 0.000 2.120 225 R HA 0.050 4.391 4.340 0.001 0.000 0.234 225 R C 0.373 176.569 176.300 -0.173 0.000 1.123 225 R CA 0.712 56.705 56.100 -0.178 0.000 0.975 225 R CB -0.417 29.707 30.300 -0.293 0.000 0.866 225 R HN 0.187 nan 8.270 nan 0.000 0.446 226 A N 1.917 124.651 122.820 -0.143 0.000 2.515 226 A HA 0.142 4.463 4.320 0.001 0.000 0.263 226 A C -1.713 175.868 177.584 -0.006 0.000 1.096 226 A CA -1.081 50.916 52.037 -0.067 0.000 0.769 226 A CB 0.182 19.230 19.000 0.080 0.000 1.040 226 A HN 0.022 nan 8.150 nan 0.000 0.505 227 P HA -0.160 nan 4.420 nan 0.000 0.215 227 P C 0.882 178.194 177.300 0.021 0.000 1.153 227 P CA 1.302 64.393 63.100 -0.014 0.000 0.853 227 P CB -0.014 31.664 31.700 -0.036 0.000 0.788 228 I N -5.444 115.157 120.570 0.052 0.000 3.884 228 I HA 0.466 4.636 4.170 0.001 0.000 0.330 228 I C 0.825 177.006 176.117 0.108 0.000 1.451 228 I CA -0.402 60.939 61.300 0.069 0.000 1.165 228 I CB -0.752 37.294 38.000 0.076 0.000 1.097 228 I HN -0.056 nan 8.210 nan 0.000 0.404 229 G N 1.551 110.426 108.800 0.125 0.000 2.752 229 G HA2 -0.294 3.667 3.960 0.001 0.000 0.234 229 G HA3 -0.294 3.667 3.960 0.001 0.000 0.234 229 G C -1.122 173.990 174.900 0.353 0.000 1.367 229 G CA -0.036 45.172 45.100 0.180 0.000 0.879 229 G HN 0.578 nan 8.290 nan 0.000 0.563 230 W N 0.933 122.298 121.300 0.108 0.000 3.326 230 W HA 0.515 5.176 4.660 0.001 0.000 0.333 230 W C -1.067 175.512 176.519 0.100 0.000 1.108 230 W CA -0.788 56.650 57.345 0.154 0.000 1.245 230 W CB 1.841 31.497 29.460 0.326 0.000 1.331 230 W HN 0.639 nan 8.180 nan 0.000 0.464 231 N N 5.917 124.188 118.700 -0.715 0.000 2.699 231 N HA 0.108 4.849 4.740 0.001 0.000 0.232 231 N C 1.149 176.227 175.510 -0.720 0.000 1.027 231 N CA -0.282 52.451 53.050 -0.529 0.000 0.920 231 N CB 0.605 38.885 38.487 -0.345 0.000 1.148 231 N HN 0.561 nan 8.380 nan 0.000 0.509 232 M N 1.353 120.650 119.600 -0.504 0.000 2.629 232 M HA -0.017 4.464 4.480 0.001 0.000 0.257 232 M C 0.360 176.562 176.300 -0.164 0.000 1.071 232 M CA 1.213 56.354 55.300 -0.265 0.000 1.077 232 M CB -0.013 32.598 32.600 0.017 0.000 1.423 232 M HN 0.073 nan 8.290 nan 0.000 0.508 233 K N -0.062 120.234 120.400 -0.174 0.000 2.493 233 K HA 0.267 4.588 4.320 0.001 0.000 0.207 233 K C -0.944 175.565 176.600 -0.151 0.000 1.033 233 K CA -0.019 56.197 56.287 -0.118 0.000 1.161 233 K CB -0.030 32.424 32.500 -0.077 0.000 0.873 233 K HN 0.267 nan 8.250 nan 0.000 0.491 234 D N 0.136 120.400 120.400 -0.226 0.000 2.763 234 D HA 0.342 4.983 4.640 0.001 0.000 0.235 234 D C -0.306 175.822 176.300 -0.287 0.000 1.334 234 D CA -0.454 53.397 54.000 -0.248 0.000 0.950 234 D CB 1.789 42.451 40.800 -0.231 0.000 1.433 234 D HN 0.022 nan 8.370 nan 0.000 0.580 235 A N 2.537 125.162 122.820 -0.324 0.000 2.238 235 A HA 0.104 4.425 4.320 0.001 0.000 0.210 235 A C 1.758 179.230 177.584 -0.186 0.000 1.179 235 A CA 0.537 52.427 52.037 -0.244 0.000 0.827 235 A CB -0.150 18.716 19.000 -0.223 0.000 0.856 235 A HN 0.583 nan 8.150 nan 0.000 0.488 236 T N 1.700 116.123 114.554 -0.217 0.000 2.778 236 T HA -0.113 4.238 4.350 0.001 0.000 0.269 236 T C -0.376 174.303 174.700 -0.036 0.000 1.050 236 T CA 2.067 64.107 62.100 -0.100 0.000 1.137 236 T CB -0.981 67.835 68.868 -0.086 0.000 0.860 236 T HN 0.424 nan 8.240 nan 0.000 0.468 237 P HA 0.025 nan 4.420 nan 0.000 0.217 237 P C 1.608 178.956 177.300 0.081 0.000 1.151 237 P CA 0.480 63.590 63.100 0.017 0.000 0.828 237 P CB -0.127 31.570 31.700 -0.005 0.000 0.788 238 V N 0.009 119.979 119.914 0.093 0.000 2.453 238 V HA -0.186 3.935 4.120 0.001 0.000 0.247 238 V C 2.424 178.580 176.094 0.104 0.000 1.048 238 V CA 2.067 64.448 62.300 0.134 0.000 1.049 238 V CB -1.691 30.230 31.823 0.162 0.000 0.672 238 V HN 0.084 nan 8.190 nan 0.000 0.457 239 A N -0.026 122.847 122.820 0.088 0.000 1.873 239 A HA -0.220 4.100 4.320 0.001 0.000 0.215 239 A C 2.295 179.924 177.584 0.075 0.000 1.186 239 A CA 1.897 53.990 52.037 0.093 0.000 0.616 239 A CB -0.435 18.632 19.000 0.111 0.000 0.823 239 A HN 0.510 nan 8.150 nan 0.000 0.442 240 K N -0.892 119.546 120.400 0.064 0.000 2.063 240 K HA -0.130 4.191 4.320 0.001 0.000 0.208 240 K C 2.126 178.768 176.600 0.069 0.000 1.048 240 K CA 1.881 58.203 56.287 0.058 0.000 0.928 240 K CB -0.447 32.081 32.500 0.047 0.000 0.713 240 K HN 0.470 nan 8.250 nan 0.000 0.442 241 T N 0.845 115.447 114.554 0.080 0.000 2.746 241 T HA -0.104 4.247 4.350 0.001 0.000 0.267 241 T C 1.919 176.666 174.700 0.078 0.000 1.039 241 T CA 1.151 63.301 62.100 0.084 0.000 1.142 241 T CB -0.109 68.818 68.868 0.099 0.000 0.866 241 T HN -0.043 nan 8.240 nan 0.000 0.444 242 V N 0.735 120.695 119.914 0.076 0.000 2.626 242 V HA -0.169 3.952 4.120 0.001 0.000 0.252 242 V C 2.668 178.804 176.094 0.069 0.000 1.067 242 V CA 1.177 63.519 62.300 0.070 0.000 1.081 242 V CB -0.678 31.188 31.823 0.071 0.000 0.686 242 V HN 0.625 nan 8.190 nan 0.000 0.468 243 C N -0.031 119.311 119.300 0.070 0.000 2.457 243 C HA 0.044 4.504 4.460 0.001 0.000 0.278 243 C C 3.044 178.088 174.990 0.090 0.000 1.309 243 C CA 0.531 59.591 59.018 0.071 0.000 1.735 243 C CB -1.174 26.604 27.740 0.064 0.000 1.992 243 C HN 0.619 nan 8.230 nan 0.000 0.493 244 A N 0.240 123.119 122.820 0.098 0.000 1.902 244 A HA -0.119 4.202 4.320 0.001 0.000 0.217 244 A C 1.997 179.658 177.584 0.128 0.000 1.181 244 A CA 1.384 53.499 52.037 0.130 0.000 0.623 244 A CB -0.605 18.462 19.000 0.112 0.000 0.818 244 A HN 0.440 nan 8.150 nan 0.000 0.443 245 L N -0.422 120.858 121.223 0.095 0.000 2.141 245 L HA 0.007 4.348 4.340 0.001 0.000 0.209 245 L C 2.039 178.948 176.870 0.066 0.000 1.094 245 L CA 1.365 56.251 54.840 0.077 0.000 0.763 245 L CB -0.611 41.486 42.059 0.062 0.000 0.908 245 L HN 0.400 nan 8.230 nan 0.000 0.437 246 L N -1.256 120.007 121.223 0.067 0.000 2.599 246 L HA 0.026 4.366 4.340 0.001 0.000 0.230 246 L C 1.251 178.149 176.870 0.048 0.000 1.141 246 L CA 0.106 54.977 54.840 0.053 0.000 0.877 246 L CB -0.456 41.634 42.059 0.052 0.000 1.009 246 L HN 0.307 nan 8.230 nan 0.000 0.447 247 S N -2.483 113.260 115.700 0.072 0.000 2.758 247 S HA 0.209 4.679 4.470 0.001 0.000 0.292 247 S C 0.488 175.056 174.600 -0.052 0.000 1.131 247 S CA -0.822 57.416 58.200 0.063 0.000 0.997 247 S CB 1.060 64.391 63.200 0.219 0.000 1.111 247 S HN 0.019 nan 8.310 nan 0.000 0.552 248 D N -0.518 119.730 120.400 -0.255 0.000 2.352 248 D HA 0.067 4.707 4.640 0.001 0.000 0.232 248 D C 0.290 176.169 176.300 -0.701 0.000 1.055 248 D CA 0.396 54.101 54.000 -0.492 0.000 0.891 248 D CB -0.260 40.157 40.800 -0.640 0.000 0.897 248 D HN 0.669 nan 8.370 nan 0.000 0.529 249 W N -0.120 121.191 121.300 0.019 0.000 3.139 249 W HA 0.202 4.863 4.660 0.001 0.000 0.260 249 W C 0.616 177.147 176.519 0.020 0.000 1.312 249 W CA -0.256 57.100 57.345 0.019 0.000 1.606 249 W CB 0.310 29.782 29.460 0.020 0.000 1.118 249 W HN -0.145 nan 8.180 nan 0.000 0.675 250 L N 1.720 123.018 121.223 0.124 0.000 2.913 250 L HA 0.251 4.592 4.340 0.001 0.000 0.283 250 L C -1.339 175.547 176.870 0.027 0.000 1.336 250 L CA -0.892 54.001 54.840 0.088 0.000 0.815 250 L CB 0.552 42.667 42.059 0.093 0.000 1.188 250 L HN -0.268 nan 8.230 nan 0.000 0.551 251 P HA -0.115 nan 4.420 nan 0.000 0.231 251 P C 0.885 178.179 177.300 -0.010 0.000 1.158 251 P CA 0.912 63.991 63.100 -0.035 0.000 0.763 251 P CB 0.481 32.136 31.700 -0.076 0.000 0.805 252 A N -1.193 121.631 122.820 0.008 0.000 2.508 252 A HA 0.201 4.522 4.320 0.001 0.000 0.257 252 A C 0.893 178.486 177.584 0.016 0.000 1.226 252 A CA 0.060 52.103 52.037 0.011 0.000 0.947 252 A CB -0.204 18.803 19.000 0.013 0.000 1.079 252 A HN 0.177 nan 8.150 nan 0.000 0.531 253 T N 0.669 115.236 114.554 0.022 0.000 2.744 253 T HA 0.564 4.914 4.350 0.001 0.000 0.291 253 T C -0.517 174.194 174.700 0.018 0.000 0.957 253 T CA 0.220 62.334 62.100 0.023 0.000 1.002 253 T CB 0.380 69.267 68.868 0.031 0.000 0.919 253 T HN 0.132 nan 8.240 nan 0.000 0.468 254 T N 2.975 117.537 114.554 0.013 0.000 2.900 254 T HA 0.597 4.948 4.350 0.001 0.000 0.303 254 T C 0.897 175.601 174.700 0.006 0.000 1.142 254 T CA 0.110 62.218 62.100 0.013 0.000 1.007 254 T CB 1.414 70.288 68.868 0.010 0.000 1.156 254 T HN 1.046 nan 8.240 nan 0.000 0.490 255 G N 2.025 110.833 108.800 0.014 0.000 2.212 255 G HA2 -0.206 3.754 3.960 0.001 0.000 0.267 255 G HA3 -0.206 3.754 3.960 0.001 0.000 0.267 255 G C -0.067 174.830 174.900 -0.005 0.000 1.002 255 G CA 0.517 45.621 45.100 0.006 0.000 0.729 255 G HN 0.687 nan 8.290 nan 0.000 0.517 256 D N -0.675 119.721 120.400 -0.006 0.000 2.440 256 D HA 0.714 5.355 4.640 0.001 0.000 0.258 256 D C 0.561 176.822 176.300 -0.065 0.000 1.092 256 D CA -0.447 53.540 54.000 -0.021 0.000 1.016 256 D CB 1.014 41.812 40.800 -0.004 0.000 1.141 256 D HN 0.149 nan 8.370 nan 0.000 0.552 257 I N 1.682 122.184 120.570 -0.113 0.000 2.447 257 I HA 0.269 4.440 4.170 0.001 0.000 0.287 257 I C -0.805 175.130 176.117 -0.303 0.000 1.023 257 I CA -0.736 60.397 61.300 -0.277 0.000 1.083 257 I CB 1.808 39.545 38.000 -0.437 0.000 1.245 257 I HN 0.096 nan 8.210 nan 0.000 0.434 258 I N 7.002 127.417 120.570 -0.259 0.000 2.354 258 I HA 0.264 4.435 4.170 0.001 0.000 0.286 258 I C -0.571 175.457 176.117 -0.148 0.000 1.007 258 I CA -0.424 60.813 61.300 -0.106 0.000 1.167 258 I CB 0.505 38.501 38.000 -0.006 0.000 1.320 258 I HN 0.246 nan 8.210 nan 0.000 0.458 259 Y N 4.793 125.076 120.300 -0.029 0.000 2.377 259 Y HA 0.489 5.040 4.550 0.001 0.000 0.330 259 Y C 0.858 176.781 175.900 0.039 0.000 1.108 259 Y CA -0.476 57.588 58.100 -0.061 0.000 1.308 259 Y CB 0.863 39.198 38.460 -0.208 0.000 1.216 259 Y HN 0.631 nan 8.280 nan 0.000 0.518 260 A N 2.709 125.639 122.820 0.185 0.000 3.253 260 A HA 0.272 4.593 4.320 0.001 0.000 0.290 260 A C -0.392 177.328 177.584 0.226 0.000 0.950 260 A CA -0.571 51.597 52.037 0.219 0.000 0.986 260 A CB -0.443 18.680 19.000 0.204 0.000 1.104 260 A HN 0.739 nan 8.150 nan 0.000 0.481 261 D N -0.824 119.633 120.400 0.095 0.000 2.804 261 D HA 0.287 4.927 4.640 0.001 0.000 0.308 261 D C 0.938 177.211 176.300 -0.044 0.000 1.371 261 D CA 0.196 54.005 54.000 -0.318 0.000 0.823 261 D CB -0.321 40.449 40.800 -0.049 0.000 1.126 261 D HN 0.872 nan 8.370 nan 0.000 0.467 262 G N 0.315 109.289 108.800 0.290 0.000 2.180 262 G HA2 -0.203 3.758 3.960 0.001 0.000 0.263 262 G HA3 -0.203 3.758 3.960 0.001 0.000 0.263 262 G C 1.245 176.191 174.900 0.076 0.000 0.989 262 G CA 0.574 45.841 45.100 0.278 0.000 0.692 262 G HN 1.471 nan 8.290 nan 0.000 0.526 263 G N -1.324 107.493 108.800 0.028 0.000 2.148 263 G HA2 0.070 4.031 3.960 0.001 0.000 0.254 263 G HA3 0.070 4.031 3.960 0.001 0.000 0.254 263 G C 1.569 176.302 174.900 -0.278 0.000 0.981 263 G CA 1.300 46.334 45.100 -0.111 0.000 0.670 263 G HN 2.085 nan 8.290 nan 0.000 0.528 264 A N 0.274 122.898 122.820 -0.326 0.000 2.024 264 A HA 0.054 4.375 4.320 0.001 0.000 0.220 264 A C 1.778 178.990 177.584 -0.620 0.000 1.164 264 A CA 2.297 53.979 52.037 -0.591 0.000 0.643 264 A CB -0.653 17.639 19.000 -1.179 0.000 0.806 264 A HN 1.654 nan 8.150 nan 0.000 0.451 265 H N -1.226 117.502 119.070 -0.570 0.000 2.547 265 H HA 0.039 4.595 4.556 0.001 0.000 0.272 265 H C 1.588 176.680 175.328 -0.394 0.000 0.989 265 H CA 1.640 57.384 56.048 -0.506 0.000 1.214 265 H CB -0.489 28.977 29.762 -0.493 0.000 1.389 265 H HN 0.405 nan 8.280 nan 0.000 0.577 266 T N -3.068 110.986 114.554 -0.834 0.000 3.037 266 T HA 0.075 4.426 4.350 0.001 0.000 0.252 266 T C 0.751 175.231 174.700 -0.365 0.000 1.073 266 T CA -0.363 61.361 62.100 -0.627 0.000 1.091 266 T CB 0.156 68.662 68.868 -0.603 0.000 0.935 266 T HN 0.193 nan 8.240 nan 0.000 0.488 267 Q N 0.448 120.046 119.800 -0.337 0.000 2.214 267 Q HA 0.513 4.854 4.340 0.001 0.000 0.251 267 Q C 0.518 176.380 176.000 -0.230 0.000 0.936 267 Q CA -0.606 55.051 55.803 -0.244 0.000 0.894 267 Q CB 2.200 30.808 28.738 -0.217 0.000 1.252 267 Q HN 0.144 nan 8.270 nan 0.000 0.448 268 L N 0.746 121.866 121.223 -0.173 0.000 2.221 268 L HA 0.162 4.503 4.340 0.001 0.000 0.202 268 L C 0.001 176.790 176.870 -0.136 0.000 1.074 268 L CA 1.311 56.061 54.840 -0.150 0.000 0.795 268 L CB 0.462 42.452 42.059 -0.115 0.000 0.960 268 L HN 0.396 nan 8.230 nan 0.000 0.458 269 L N 0.000 121.151 121.223 -0.119 0.000 2.949 269 L HA 0.000 4.341 4.340 0.001 0.000 0.249 269 L CA 0.000 54.782 54.840 -0.097 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