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_C 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 0.000 174.717 174.700 0.029 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.885 68.868 0.027 0.000 0.612 3 G N -0.696 108.128 108.800 0.040 0.000 2.345 3 G HA2 0.529 4.489 3.960 -0.000 0.000 0.285 3 G HA3 0.529 4.489 3.960 -0.000 0.000 0.285 3 G C 0.596 175.537 174.900 0.068 0.000 1.297 3 G CA 0.239 45.366 45.100 0.045 0.000 0.875 3 G HN 1.388 nan 8.290 nan 0.000 0.506 4 L N -0.648 120.618 121.223 0.072 0.000 2.021 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.215 4 L C 1.409 178.345 176.870 0.109 0.000 1.074 4 L CA 1.807 56.713 54.840 0.109 0.000 0.760 4 L CB -0.487 41.626 42.059 0.090 0.000 0.889 4 L HN 0.401 nan 8.230 nan 0.000 0.433 5 L N 0.943 122.209 121.223 0.072 0.000 3.084 5 L HA 0.216 4.556 4.340 -0.000 0.000 0.238 5 L C 0.241 177.136 176.870 0.042 0.000 1.327 5 L CA -0.128 54.746 54.840 0.056 0.000 1.094 5 L CB -0.915 41.170 42.059 0.043 0.000 1.477 5 L HN 0.204 nan 8.230 nan 0.000 0.514 6 D N 0.814 121.243 120.400 0.048 0.000 2.417 6 D HA 0.165 4.804 4.640 -0.000 0.000 0.250 6 D C 1.294 177.610 176.300 0.026 0.000 1.166 6 D CA 1.167 55.188 54.000 0.036 0.000 0.881 6 D CB 1.374 42.200 40.800 0.042 0.000 1.164 6 D HN 0.573 nan 8.370 nan 0.000 0.467 7 G N 4.029 112.841 108.800 0.019 0.000 2.257 7 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.267 7 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.267 7 G C 0.312 175.218 174.900 0.011 0.000 0.984 7 G CA 0.558 45.667 45.100 0.014 0.000 0.626 7 G HN 0.596 nan 8.290 nan 0.000 0.540 8 K N 0.821 121.229 120.400 0.013 0.000 2.298 8 K HA 0.431 4.750 4.320 -0.000 0.000 0.280 8 K C 0.457 177.062 176.600 0.008 0.000 1.032 8 K CA -0.301 55.992 56.287 0.010 0.000 0.958 8 K CB 0.691 33.199 32.500 0.014 0.000 0.978 8 K HN 0.242 nan 8.250 nan 0.000 0.472 9 R N 3.448 123.952 120.500 0.006 0.000 2.204 9 R HA 0.331 4.670 4.340 -0.000 0.000 0.341 9 R C -0.304 175.999 176.300 0.005 0.000 1.035 9 R CA -0.261 55.842 56.100 0.004 0.000 0.887 9 R CB 0.299 30.601 30.300 0.004 0.000 1.114 9 R HN 0.459 nan 8.270 nan 0.000 0.473 10 I N 4.229 124.802 120.570 0.005 0.000 2.433 10 I HA 0.288 4.457 4.170 -0.000 0.000 0.292 10 I C -0.121 175.999 176.117 0.005 0.000 1.001 10 I CA -0.923 60.382 61.300 0.008 0.000 1.119 10 I CB 1.852 39.859 38.000 0.012 0.000 1.289 10 I HN 0.386 nan 8.210 nan 0.000 0.438 11 L N 7.715 128.944 121.223 0.010 0.000 2.350 11 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 11 L C -0.930 175.950 176.870 0.016 0.000 1.099 11 L CA -0.469 54.377 54.840 0.010 0.000 0.808 11 L CB 1.208 43.275 42.059 0.013 0.000 1.149 11 L HN 0.416 nan 8.230 nan 0.000 0.442 12 V N 2.546 122.466 119.914 0.009 0.000 2.567 12 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 12 V C -0.165 175.932 176.094 0.004 0.000 1.047 12 V CA -0.521 61.784 62.300 0.009 0.000 0.880 12 V CB 1.045 32.862 31.823 -0.010 0.000 1.009 12 V HN 0.847 nan 8.190 nan 0.000 0.429 13 S N 2.225 117.929 115.700 0.007 0.000 2.767 13 S HA 0.905 5.375 4.470 -0.000 0.000 0.300 13 S C 0.983 175.565 174.600 -0.030 0.000 1.123 13 S CA 0.032 58.224 58.200 -0.013 0.000 0.992 13 S CB 1.602 64.790 63.200 -0.020 0.000 1.138 13 S HN 2.559 nan 8.310 nan 0.000 0.550 14 G N -0.300 108.471 108.800 -0.047 0.000 2.143 14 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 14 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 14 G C -0.134 174.769 174.900 0.005 0.000 0.981 14 G CA 0.097 45.168 45.100 -0.048 0.000 0.665 14 G HN 0.786 nan 8.290 nan 0.000 0.528 15 I N 0.440 121.028 120.570 0.031 0.000 2.312 15 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 15 I C 1.282 177.439 176.117 0.067 0.000 1.031 15 I CA -0.525 60.820 61.300 0.074 0.000 1.293 15 I CB 1.195 39.262 38.000 0.112 0.000 1.403 15 I HN 0.087 nan 8.210 nan 0.000 0.484 16 I N 4.898 125.501 120.570 0.056 0.000 4.312 16 I HA 0.116 4.286 4.170 -0.000 0.000 0.324 16 I C 0.674 176.800 176.117 0.015 0.000 1.298 16 I CA 0.722 62.048 61.300 0.043 0.000 1.231 16 I CB 0.598 38.624 38.000 0.044 0.000 1.152 16 I HN 0.713 nan 8.210 nan 0.000 0.421 17 T N -2.906 111.641 114.554 -0.011 0.000 2.731 17 T HA 0.296 4.646 4.350 -0.000 0.000 0.300 17 T C -0.165 174.390 174.700 -0.242 0.000 1.283 17 T CA 0.049 62.089 62.100 -0.100 0.000 1.005 17 T CB 0.921 69.734 68.868 -0.091 0.000 1.420 17 T HN 0.056 nan 8.240 nan 0.000 0.503 18 D N -0.051 120.046 120.400 -0.505 0.000 2.336 18 D HA 0.069 4.708 4.640 -0.000 0.000 0.229 18 D C 1.641 177.588 176.300 -0.589 0.000 1.061 18 D CA 0.482 53.809 54.000 -1.123 0.000 0.875 18 D CB -0.211 39.829 40.800 -1.265 0.000 0.904 18 D HN 0.504 nan 8.370 nan 0.000 0.525 19 S N -1.374 114.183 115.700 -0.239 0.000 2.503 19 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 19 S C 0.887 175.524 174.600 0.061 0.000 1.003 19 S CA -0.584 57.603 58.200 -0.023 0.000 0.910 19 S CB -0.269 62.926 63.200 -0.008 0.000 0.790 19 S HN 0.028 nan 8.310 nan 0.000 0.514 20 S N 1.875 117.580 115.700 0.010 0.000 2.552 20 S HA 0.258 4.728 4.470 -0.000 0.000 0.289 20 S C 1.174 175.866 174.600 0.153 0.000 1.304 20 S CA -0.305 57.942 58.200 0.078 0.000 1.063 20 S CB 0.316 63.560 63.200 0.072 0.000 0.848 20 S HN 0.385 nan 8.310 nan 0.000 0.499 21 I N 2.197 122.877 120.570 0.184 0.000 2.335 21 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 21 I C 2.454 178.679 176.117 0.180 0.000 1.129 21 I CA 1.299 62.743 61.300 0.240 0.000 1.402 21 I CB -0.415 37.685 38.000 0.167 0.000 1.069 21 I HN 0.825 nan 8.210 nan 0.000 0.424 22 A N 0.291 123.178 122.820 0.113 0.000 1.940 22 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 22 A C 2.188 179.798 177.584 0.045 0.000 1.176 22 A CA 1.495 53.573 52.037 0.068 0.000 0.631 22 A CB -0.923 18.104 19.000 0.045 0.000 0.814 22 A HN 0.478 nan 8.150 nan 0.000 0.446 23 F N 0.125 120.015 119.950 -0.100 0.000 2.146 23 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 23 F C 2.503 178.178 175.800 -0.208 0.000 1.096 23 F CA 2.021 59.908 58.000 -0.188 0.000 1.275 23 F CB -0.175 38.641 39.000 -0.307 0.000 1.008 23 F HN 0.363 nan 8.300 nan 0.000 0.480 24 H N 0.049 119.237 119.070 0.197 0.000 2.389 24 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 24 H C 2.479 177.815 175.328 0.014 0.000 1.081 24 H CA 1.874 57.988 56.048 0.109 0.000 1.345 24 H CB -0.579 29.258 29.762 0.124 0.000 1.393 24 H HN 0.336 nan 8.280 nan 0.000 0.520 25 I N 0.692 121.330 120.570 0.115 0.000 2.286 25 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 25 I C 2.729 178.838 176.117 -0.015 0.000 1.115 25 I CA 0.959 62.294 61.300 0.057 0.000 1.392 25 I CB -0.227 37.807 38.000 0.056 0.000 1.065 25 I HN 0.154 nan 8.210 nan 0.000 0.418 26 A N 0.832 123.592 122.820 -0.100 0.000 1.898 26 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 26 A C 2.459 179.928 177.584 -0.192 0.000 1.183 26 A CA 1.311 53.248 52.037 -0.168 0.000 0.622 26 A CB -0.536 18.301 19.000 -0.271 0.000 0.824 26 A HN 0.345 nan 8.150 nan 0.000 0.444 27 R N -0.015 120.330 120.500 -0.258 0.000 2.080 27 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 27 R C 1.854 178.120 176.300 -0.057 0.000 1.137 27 R CA 2.185 58.176 56.100 -0.182 0.000 0.943 27 R CB -0.533 29.696 30.300 -0.119 0.000 0.846 27 R HN 0.268 nan 8.270 nan 0.000 0.431 28 V N 1.327 121.237 119.914 -0.006 0.000 2.358 28 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 28 V C 2.630 178.728 176.094 0.008 0.000 1.047 28 V CA 1.797 64.108 62.300 0.019 0.000 1.035 28 V CB -0.926 30.924 31.823 0.044 0.000 0.658 28 V HN 0.570 nan 8.190 nan 0.000 0.452 29 A N -0.760 122.059 122.820 -0.002 0.000 1.908 29 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 29 A C 2.231 179.810 177.584 -0.009 0.000 1.181 29 A CA 2.217 54.255 52.037 0.001 0.000 0.627 29 A CB -0.537 18.459 19.000 -0.006 0.000 0.818 29 A HN 0.597 nan 8.150 nan 0.000 0.445 30 Q N -0.684 119.098 119.800 -0.031 0.000 2.079 30 Q HA -0.195 4.145 4.340 -0.000 0.000 0.200 30 Q C 2.036 178.028 176.000 -0.013 0.000 0.974 30 Q CA 1.721 57.506 55.803 -0.030 0.000 0.840 30 Q CB -0.144 28.560 28.738 -0.056 0.000 0.898 30 Q HN 0.805 nan 8.270 nan 0.000 0.430 31 E N 0.119 120.313 120.200 -0.009 0.000 2.077 31 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 31 E C 1.762 178.368 176.600 0.011 0.000 0.989 31 E CA 0.765 57.167 56.400 0.003 0.000 0.800 31 E CB 0.025 29.731 29.700 0.009 0.000 0.746 31 E HN 0.248 nan 8.360 nan 0.000 0.452 32 Q N -0.572 119.237 119.800 0.015 0.000 2.515 32 Q HA 0.006 4.346 4.340 -0.000 0.000 0.212 32 Q C 1.306 177.322 176.000 0.026 0.000 0.970 32 Q CA 0.990 56.809 55.803 0.025 0.000 0.941 32 Q CB 0.557 29.316 28.738 0.035 0.000 0.998 32 Q HN 0.509 nan 8.270 nan 0.000 0.518 33 G N -0.541 108.269 108.800 0.017 0.000 2.213 33 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 33 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 33 G C 0.445 175.352 174.900 0.013 0.000 0.991 33 G CA 0.022 45.131 45.100 0.016 0.000 0.629 33 G HN 0.650 nan 8.290 nan 0.000 0.517 34 A N 0.136 122.964 122.820 0.012 0.000 2.448 34 A HA 0.567 4.887 4.320 -0.000 0.000 0.239 34 A C 0.589 178.173 177.584 -0.000 0.000 1.080 34 A CA 1.032 53.074 52.037 0.009 0.000 0.779 34 A CB 0.382 19.388 19.000 0.010 0.000 1.026 34 A HN 0.721 nan 8.150 nan 0.000 0.499 35 Q N 1.196 120.996 119.800 0.000 0.000 2.314 35 Q HA 0.553 4.892 4.340 -0.000 0.000 0.259 35 Q C -1.358 174.638 176.000 -0.007 0.000 0.951 35 Q CA -0.333 55.468 55.803 -0.004 0.000 0.909 35 Q CB 0.640 29.378 28.738 -0.001 0.000 1.236 35 Q HN 0.704 nan 8.270 nan 0.000 0.444 36 L N 2.866 124.080 121.223 -0.015 0.000 2.360 36 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 36 L C -0.508 176.354 176.870 -0.013 0.000 1.057 36 L CA -1.072 53.758 54.840 -0.018 0.000 0.803 36 L CB 1.782 43.819 42.059 -0.036 0.000 1.207 36 L HN 0.361 nan 8.230 nan 0.000 0.445 37 V N 3.653 123.562 119.914 -0.009 0.000 2.398 37 V HA 0.339 4.459 4.120 -0.000 0.000 0.282 37 V C -0.078 176.013 176.094 -0.005 0.000 1.014 37 V CA -0.319 61.979 62.300 -0.004 0.000 0.838 37 V CB 1.597 33.421 31.823 0.002 0.000 1.018 37 V HN 0.489 nan 8.190 nan 0.000 0.432 38 L N 4.606 125.825 121.223 -0.007 0.000 2.350 38 L HA 0.698 5.038 4.340 -0.000 0.000 0.275 38 L C 0.622 177.494 176.870 0.003 0.000 1.099 38 L CA -0.133 54.703 54.840 -0.006 0.000 0.808 38 L CB 1.716 43.768 42.059 -0.012 0.000 1.149 38 L HN 0.711 nan 8.230 nan 0.000 0.442 39 T N -0.734 113.823 114.554 0.005 0.000 2.856 39 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 39 T C -0.172 174.535 174.700 0.012 0.000 1.008 39 T CA -0.732 61.372 62.100 0.007 0.000 0.997 39 T CB 2.019 70.889 68.868 0.005 0.000 0.992 39 T HN 0.732 nan 8.240 nan 0.000 0.454 40 G N 1.145 109.955 108.800 0.017 0.000 2.571 40 G HA2 0.543 4.503 3.960 -0.000 0.000 0.304 40 G HA3 0.543 4.503 3.960 -0.000 0.000 0.304 40 G C -0.370 174.579 174.900 0.081 0.000 1.314 40 G CA -0.860 44.266 45.100 0.043 0.000 0.975 40 G HN 0.543 nan 8.290 nan 0.000 0.485 41 F N 1.395 121.288 119.950 -0.094 0.000 1.990 41 F HA 0.049 4.575 4.527 -0.001 0.000 0.293 41 F C 1.994 177.721 175.800 -0.123 0.000 1.216 41 F CA 2.426 60.349 58.000 -0.127 0.000 1.155 41 F CB -0.034 38.898 39.000 -0.113 0.000 0.979 41 F HN 0.612 nan 8.300 nan 0.000 0.487 42 D N -2.288 117.932 120.400 -0.300 0.000 2.434 42 D HA 0.097 4.736 4.640 -0.000 0.000 0.288 42 D C 0.722 176.908 176.300 -0.191 0.000 1.083 42 D CA -0.196 53.565 54.000 -0.399 0.000 0.903 42 D CB -0.277 40.094 40.800 -0.715 0.000 1.476 42 D HN 0.091 nan 8.370 nan 0.000 0.502 43 R N 1.479 121.907 120.500 -0.119 0.000 4.559 43 R HA 0.134 4.474 4.340 -0.000 0.000 0.177 43 R C 0.896 177.175 176.300 -0.036 0.000 1.875 43 R CA -0.191 55.870 56.100 -0.064 0.000 1.509 43 R CB -0.007 30.273 30.300 -0.034 0.000 1.395 43 R HN 0.349 nan 8.270 nan 0.000 0.830 44 L N 0.634 121.831 121.223 -0.044 0.000 2.012 44 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 44 L C 2.409 179.272 176.870 -0.012 0.000 1.073 44 L CA 1.961 56.788 54.840 -0.023 0.000 0.748 44 L CB -0.434 41.609 42.059 -0.026 0.000 0.891 44 L HN 0.435 nan 8.230 nan 0.000 0.431 45 R N -0.481 120.009 120.500 -0.016 0.000 2.148 45 R HA -0.142 4.198 4.340 -0.000 0.000 0.223 45 R C 2.298 178.594 176.300 -0.006 0.000 1.088 45 R CA 0.713 56.807 56.100 -0.010 0.000 0.985 45 R CB 0.072 30.364 30.300 -0.013 0.000 0.880 45 R HN 0.305 nan 8.270 nan 0.000 0.451 46 L N 1.011 122.228 121.223 -0.010 0.000 2.022 46 L HA -0.034 4.306 4.340 -0.000 0.000 0.204 46 L C 2.196 179.068 176.870 0.003 0.000 1.076 46 L CA 1.191 56.027 54.840 -0.007 0.000 0.749 46 L CB -0.192 41.860 42.059 -0.013 0.000 0.903 46 L HN 0.219 nan 8.230 nan 0.000 0.439 47 I N -2.642 117.934 120.570 0.009 0.000 2.756 47 I HA -0.187 3.983 4.170 -0.000 0.000 0.262 47 I C 2.284 178.424 176.117 0.038 0.000 1.225 47 I CA 0.796 62.112 61.300 0.027 0.000 1.472 47 I CB -0.758 37.265 38.000 0.037 0.000 1.094 47 I HN 0.480 nan 8.210 nan 0.000 0.454 48 Q N 2.345 122.160 119.800 0.024 0.000 1.993 48 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 48 Q C 2.384 178.404 176.000 0.034 0.000 0.984 48 Q CA 1.917 57.735 55.803 0.026 0.000 0.837 48 Q CB -0.422 28.324 28.738 0.014 0.000 0.902 48 Q HN 0.567 nan 8.270 nan 0.000 0.423 49 R N -0.092 120.422 120.500 0.023 0.000 2.133 49 R HA -0.168 4.171 4.340 -0.000 0.000 0.247 49 R C 2.349 178.672 176.300 0.039 0.000 1.151 49 R CA 1.664 57.778 56.100 0.023 0.000 0.971 49 R CB -0.302 30.003 30.300 0.008 0.000 0.866 49 R HN 0.303 nan 8.270 nan 0.000 0.447 50 I N -0.046 120.552 120.570 0.046 0.000 2.286 50 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 50 I C 2.280 178.526 176.117 0.216 0.000 1.104 50 I CA 1.534 62.877 61.300 0.071 0.000 1.397 50 I CB -0.375 37.639 38.000 0.022 0.000 1.072 50 I HN 0.329 nan 8.210 nan 0.000 0.417 51 T N -2.685 111.975 114.554 0.176 0.000 3.077 51 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 51 T C 1.317 176.081 174.700 0.107 0.000 1.146 51 T CA 0.966 63.161 62.100 0.158 0.000 1.091 51 T CB -0.482 68.425 68.868 0.065 0.000 0.892 51 T HN 0.324 nan 8.240 nan 0.000 0.533 52 D N 0.946 121.407 120.400 0.103 0.000 2.312 52 D HA -0.012 4.628 4.640 -0.000 0.000 0.211 52 D C 2.047 178.404 176.300 0.094 0.000 0.964 52 D CA 0.391 54.434 54.000 0.070 0.000 0.877 52 D CB 0.087 40.917 40.800 0.049 0.000 0.924 52 D HN 0.308 nan 8.370 nan 0.000 0.515 53 R N 0.455 121.062 120.500 0.178 0.000 2.193 53 R HA 0.081 4.420 4.340 -0.000 0.000 0.213 53 R C 0.900 177.321 176.300 0.203 0.000 1.055 53 R CA 0.003 56.242 56.100 0.231 0.000 0.995 53 R CB -0.490 30.013 30.300 0.338 0.000 0.893 53 R HN 0.236 nan 8.270 nan 0.000 0.459 54 L N 3.900 125.168 121.223 0.075 0.000 2.513 54 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 54 L C -0.837 176.006 176.870 -0.044 0.000 1.187 54 L CA -1.079 53.682 54.840 -0.131 0.000 0.895 54 L CB 0.181 42.094 42.059 -0.242 0.000 1.147 54 L HN -0.064 nan 8.230 nan 0.000 0.483 55 P HA -0.254 nan 4.420 nan 0.000 0.221 55 P C 0.207 177.499 177.300 -0.013 0.000 1.153 55 P CA 1.590 64.683 63.100 -0.011 0.000 0.858 55 P CB 0.191 31.882 31.700 -0.015 0.000 0.783 56 A N -0.829 121.974 122.820 -0.029 0.000 2.469 56 A HA 0.530 4.850 4.320 -0.000 0.000 0.299 56 A C -0.484 177.086 177.584 -0.023 0.000 1.098 56 A CA -0.969 51.056 52.037 -0.020 0.000 0.737 56 A CB 1.214 20.202 19.000 -0.019 0.000 1.312 56 A HN 0.031 nan 8.150 nan 0.000 0.414 57 K N 0.661 121.054 120.400 -0.012 0.000 2.379 57 K HA 0.603 4.922 4.320 -0.000 0.000 0.284 57 K C -0.251 176.340 176.600 -0.014 0.000 1.044 57 K CA 0.265 56.546 56.287 -0.010 0.000 0.974 57 K CB 0.994 33.493 32.500 -0.002 0.000 0.962 57 K HN 0.886 nan 8.250 nan 0.000 0.474 58 A N 4.551 127.361 122.820 -0.017 0.000 2.357 58 A HA 0.378 4.698 4.320 -0.000 0.000 0.295 58 A C -2.501 175.078 177.584 -0.009 0.000 1.121 58 A CA -1.847 50.179 52.037 -0.018 0.000 0.742 58 A CB 0.730 19.711 19.000 -0.033 0.000 1.181 58 A HN 0.711 nan 8.150 nan 0.000 0.454 59 P HA -0.015 nan 4.420 nan 0.000 0.258 59 P C -0.450 176.852 177.300 0.003 0.000 1.187 59 P CA 0.090 63.191 63.100 0.001 0.000 0.767 59 P CB 0.507 32.209 31.700 0.003 0.000 0.770 60 L N 5.556 126.783 121.223 0.006 0.000 2.319 60 L HA 0.319 4.659 4.340 -0.000 0.000 0.280 60 L C 0.026 176.903 176.870 0.011 0.000 1.099 60 L CA -0.223 54.622 54.840 0.008 0.000 0.828 60 L CB 0.006 42.071 42.059 0.010 0.000 1.150 60 L HN 0.356 nan 8.230 nan 0.000 0.442 61 L N 3.702 124.932 121.223 0.012 0.000 2.341 61 L HA 0.473 4.812 4.340 -0.000 0.000 0.267 61 L C 0.002 176.880 176.870 0.013 0.000 1.009 61 L CA -0.770 54.081 54.840 0.018 0.000 0.819 61 L CB 2.431 44.503 42.059 0.022 0.000 1.323 61 L HN 0.543 nan 8.230 nan 0.000 0.425 62 E N 2.125 122.337 120.200 0.019 0.000 2.259 62 E HA 0.442 4.792 4.350 -0.000 0.000 0.281 62 E C -1.517 175.028 176.600 -0.093 0.000 1.027 62 E CA -0.569 55.819 56.400 -0.019 0.000 0.838 62 E CB 1.319 31.027 29.700 0.013 0.000 1.066 62 E HN 0.347 nan 8.360 nan 0.000 0.401 63 L N 5.131 126.247 121.223 -0.179 0.000 2.555 63 L HA 0.307 4.647 4.340 -0.000 0.000 0.264 63 L C -1.823 174.922 176.870 -0.209 0.000 0.972 63 L CA -0.499 54.197 54.840 -0.239 0.000 0.876 63 L CB 1.783 43.809 42.059 -0.055 0.000 1.216 63 L HN 0.473 nan 8.230 nan 0.000 0.415 64 D N 3.243 123.379 120.400 -0.440 0.000 2.373 64 D HA 0.238 4.878 4.640 -0.000 0.000 0.227 64 D C 1.237 177.550 176.300 0.021 0.000 1.091 64 D CA -0.102 53.912 54.000 0.023 0.000 0.840 64 D CB 1.632 42.548 40.800 0.195 0.000 1.060 64 D HN 0.391 nan 8.370 nan 0.000 0.502 65 V N 2.270 122.156 119.914 -0.046 0.000 2.568 65 V HA -0.245 3.875 4.120 -0.000 0.000 0.253 65 V C 1.599 177.698 176.094 0.008 0.000 1.072 65 V CA 1.463 63.769 62.300 0.010 0.000 1.084 65 V CB -0.894 30.939 31.823 0.018 0.000 0.676 65 V HN 0.564 nan 8.190 nan 0.000 0.469 66 Q N 0.972 120.720 119.800 -0.087 0.000 2.436 66 Q HA 0.073 4.412 4.340 -0.000 0.000 0.209 66 Q C 0.984 176.977 176.000 -0.013 0.000 0.965 66 Q CA 0.511 56.189 55.803 -0.210 0.000 0.910 66 Q CB -0.096 28.470 28.738 -0.285 0.000 0.980 66 Q HN 0.812 nan 8.270 nan 0.000 0.491 67 N N 0.714 119.484 118.700 0.117 0.000 2.469 67 N HA 0.020 4.760 4.740 -0.000 0.000 0.253 67 N C -0.294 175.292 175.510 0.128 0.000 0.970 67 N CA -0.080 53.056 53.050 0.144 0.000 0.940 67 N CB 1.014 39.651 38.487 0.250 0.000 1.128 67 N HN -0.074 nan 8.380 nan 0.000 0.503 68 E N 2.079 122.330 120.200 0.085 0.000 2.396 68 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 68 E C 0.846 177.470 176.600 0.039 0.000 1.023 68 E CA 1.165 57.612 56.400 0.077 0.000 0.857 68 E CB 0.213 29.954 29.700 0.069 0.000 0.775 68 E HN 0.699 nan 8.360 nan 0.000 0.525 69 E N -0.690 119.502 120.200 -0.014 0.000 2.112 69 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 69 E C 1.726 178.282 176.600 -0.073 0.000 0.979 69 E CA 0.592 56.945 56.400 -0.079 0.000 0.814 69 E CB -0.081 29.516 29.700 -0.170 0.000 0.762 69 E HN 0.400 nan 8.360 nan 0.000 0.460 70 H N 0.578 119.666 119.070 0.031 0.000 2.326 70 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 70 H C 2.254 177.603 175.328 0.036 0.000 1.081 70 H CA 0.884 56.953 56.048 0.035 0.000 1.334 70 H CB -0.107 29.683 29.762 0.048 0.000 1.385 70 H HN 0.062 nan 8.280 nan 0.000 0.504 71 L N 0.865 122.193 121.223 0.175 0.000 1.971 71 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 71 L C 2.827 179.742 176.870 0.074 0.000 1.072 71 L CA 1.880 56.787 54.840 0.112 0.000 0.758 71 L CB -1.377 40.747 42.059 0.109 0.000 0.889 71 L HN 0.217 nan 8.230 nan 0.000 0.433 72 A N -0.561 122.294 122.820 0.059 0.000 1.884 72 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 72 A C 2.463 180.067 177.584 0.034 0.000 1.197 72 A CA 2.889 54.949 52.037 0.037 0.000 0.637 72 A CB -1.181 17.834 19.000 0.024 0.000 0.827 72 A HN 0.595 nan 8.150 nan 0.000 0.450 73 S N -0.166 115.557 115.700 0.038 0.000 2.419 73 S HA -0.093 4.376 4.470 -0.000 0.000 0.233 73 S C 1.820 176.447 174.600 0.046 0.000 1.016 73 S CA 1.057 59.280 58.200 0.038 0.000 0.974 73 S CB -0.786 62.438 63.200 0.040 0.000 0.786 73 S HN 0.465 nan 8.310 nan 0.000 0.492 74 L N 1.592 122.850 121.223 0.058 0.000 1.980 74 L HA -0.324 4.015 4.340 -0.000 0.000 0.232 74 L C 3.031 179.919 176.870 0.029 0.000 1.092 74 L CA 2.243 57.112 54.840 0.048 0.000 0.808 74 L CB -1.247 40.839 42.059 0.046 0.000 0.908 74 L HN 0.488 nan 8.230 nan 0.000 0.442 75 A N -0.402 122.429 122.820 0.019 0.000 1.884 75 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 75 A C 2.237 179.831 177.584 0.016 0.000 1.197 75 A CA 2.337 54.381 52.037 0.012 0.000 0.637 75 A CB -1.627 17.379 19.000 0.009 0.000 0.827 75 A HN 0.669 nan 8.150 nan 0.000 0.450 76 G N -0.558 108.253 108.800 0.019 0.000 2.586 76 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 76 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 76 G C 1.720 176.631 174.900 0.019 0.000 1.216 76 G CA 1.236 46.347 45.100 0.018 0.000 0.786 76 G HN 0.633 nan 8.290 nan 0.000 0.583 77 R N -0.197 120.317 120.500 0.023 0.000 2.080 77 R HA -0.065 4.274 4.340 -0.000 0.000 0.236 77 R C 2.665 178.976 176.300 0.019 0.000 1.137 77 R CA 1.353 57.467 56.100 0.023 0.000 0.943 77 R CB -1.056 29.263 30.300 0.032 0.000 0.846 77 R HN 0.267 nan 8.270 nan 0.000 0.431 78 V N 1.112 121.037 119.914 0.018 0.000 2.277 78 V HA -0.345 3.775 4.120 -0.000 0.000 0.253 78 V C 2.255 178.356 176.094 0.011 0.000 1.067 78 V CA 2.474 64.782 62.300 0.013 0.000 1.047 78 V CB -0.802 31.028 31.823 0.011 0.000 0.649 78 V HN 0.482 nan 8.190 nan 0.000 0.447 79 T N -0.713 113.848 114.554 0.012 0.000 2.720 79 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 79 T C 1.952 176.658 174.700 0.010 0.000 1.037 79 T CA 1.667 63.773 62.100 0.011 0.000 1.144 79 T CB -0.283 68.592 68.868 0.012 0.000 0.864 79 T HN 0.649 nan 8.240 nan 0.000 0.444 80 E N 1.473 121.680 120.200 0.011 0.000 2.107 80 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 80 E C 2.378 178.983 176.600 0.009 0.000 0.982 80 E CA 1.188 57.594 56.400 0.010 0.000 0.809 80 E CB -0.277 29.430 29.700 0.011 0.000 0.756 80 E HN 0.447 nan 8.360 nan 0.000 0.459 81 A N 1.770 124.596 122.820 0.010 0.000 1.902 81 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 81 A C 2.338 179.926 177.584 0.006 0.000 1.181 81 A CA 1.952 53.994 52.037 0.008 0.000 0.623 81 A CB -0.688 18.317 19.000 0.009 0.000 0.818 81 A HN 0.481 nan 8.150 nan 0.000 0.443 82 I N -4.636 115.938 120.570 0.007 0.000 2.628 82 I HA 0.521 4.691 4.170 -0.000 0.000 0.255 82 I C 1.075 177.196 176.117 0.006 0.000 1.119 82 I CA 0.532 61.836 61.300 0.006 0.000 1.448 82 I CB -0.438 37.565 38.000 0.006 0.000 1.133 82 I HN 0.463 nan 8.210 nan 0.000 0.438 83 G N 0.918 109.722 108.800 0.007 0.000 2.351 83 G HA2 0.379 4.339 3.960 -0.000 0.000 0.353 83 G HA3 0.379 4.339 3.960 -0.000 0.000 0.353 83 G C -1.328 173.576 174.900 0.007 0.000 1.358 83 G CA -0.454 44.650 45.100 0.006 0.000 0.995 83 G HN 0.576 nan 8.290 nan 0.000 0.611 84 A N -0.264 122.560 122.820 0.007 0.000 2.309 84 A HA 0.853 5.172 4.320 -0.000 0.000 0.290 84 A C 1.478 179.066 177.584 0.007 0.000 1.206 84 A CA 1.622 53.664 52.037 0.007 0.000 0.850 84 A CB 0.393 19.397 19.000 0.007 0.000 1.118 84 A HN 2.901 nan 8.150 nan 0.000 0.523 85 G N 2.640 111.445 108.800 0.008 0.000 2.493 85 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.206 85 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.206 85 G C 0.233 175.138 174.900 0.009 0.000 1.109 85 G CA -0.073 45.032 45.100 0.008 0.000 0.689 85 G HN 0.776 nan 8.290 nan 0.000 0.516 86 N N 1.887 120.592 118.700 0.008 0.000 2.492 86 N HA 0.494 5.234 4.740 -0.000 0.000 0.260 86 N C 0.111 175.627 175.510 0.010 0.000 1.215 86 N CA 0.653 53.708 53.050 0.008 0.000 0.923 86 N CB 1.151 39.642 38.487 0.007 0.000 1.092 86 N HN 0.606 nan 8.380 nan 0.000 0.448 87 K N 0.495 120.901 120.400 0.010 0.000 2.395 87 K HA 0.525 4.845 4.320 -0.000 0.000 0.245 87 K C -0.339 176.265 176.600 0.008 0.000 1.017 87 K CA -0.727 55.567 56.287 0.011 0.000 0.852 87 K CB 1.717 34.228 32.500 0.017 0.000 1.311 87 K HN 0.237 nan 8.250 nan 0.000 0.452 88 L N 1.692 122.918 121.223 0.005 0.000 2.371 88 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 88 L C 0.252 177.122 176.870 0.001 0.000 1.124 88 L CA 0.069 54.910 54.840 0.001 0.000 0.816 88 L CB 0.834 42.890 42.059 -0.006 0.000 1.129 88 L HN 0.717 nan 8.230 nan 0.000 0.448 89 D N 1.584 121.985 120.400 0.002 0.000 2.389 89 D HA 0.198 4.838 4.640 -0.000 0.000 0.206 89 D C 0.563 176.865 176.300 0.003 0.000 1.055 89 D CA 0.373 54.374 54.000 0.002 0.000 0.856 89 D CB 1.467 42.269 40.800 0.003 0.000 0.957 89 D HN 0.675 nan 8.370 nan 0.000 0.509 90 G N -0.287 108.516 108.800 0.004 0.000 2.623 90 G HA2 0.501 4.461 3.960 -0.000 0.000 0.290 90 G HA3 0.501 4.461 3.960 -0.000 0.000 0.290 90 G C -1.775 173.132 174.900 0.011 0.000 1.437 90 G CA -0.380 44.727 45.100 0.011 0.000 0.798 90 G HN -0.077 nan 8.290 nan 0.000 0.488 91 V N -0.081 119.848 119.914 0.025 0.000 2.711 91 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 91 V C -0.736 175.410 176.094 0.086 0.000 1.097 91 V CA -0.641 61.681 62.300 0.038 0.000 0.906 91 V CB 1.892 33.718 31.823 0.006 0.000 1.015 91 V HN 0.709 nan 8.190 nan 0.000 0.427 92 V N 4.131 124.102 119.914 0.096 0.000 2.350 92 V HA 0.369 4.489 4.120 -0.000 0.000 0.285 92 V C -0.029 176.166 176.094 0.167 0.000 1.014 92 V CA -0.549 61.826 62.300 0.126 0.000 0.831 92 V CB 1.339 33.208 31.823 0.076 0.000 1.000 92 V HN 0.927 nan 8.190 nan 0.000 0.433 93 H N 4.116 123.269 119.070 0.138 0.000 2.788 93 H HA 0.252 4.808 4.556 -0.000 0.000 0.254 93 H C 0.265 175.643 175.328 0.083 0.000 1.541 93 H CA 0.000 56.135 56.048 0.145 0.000 1.295 93 H CB 0.925 30.883 29.762 0.326 0.000 1.592 93 H HN 0.597 nan 8.280 nan 0.000 0.545 94 S N 6.315 121.952 115.700 -0.104 0.000 3.548 94 S HA 0.307 4.776 4.470 -0.000 0.000 0.195 94 S C -0.079 174.398 174.600 -0.206 0.000 1.432 94 S CA -0.621 57.522 58.200 -0.095 0.000 1.087 94 S CB -0.950 62.242 63.200 -0.012 0.000 1.337 94 S HN 0.540 nan 8.310 nan 0.000 0.505 95 I N 1.667 121.979 120.570 -0.431 0.000 2.465 95 I HA 0.656 4.826 4.170 -0.000 0.000 0.291 95 I C 0.336 176.357 176.117 -0.160 0.000 1.014 95 I CA -0.636 60.442 61.300 -0.369 0.000 1.093 95 I CB 2.216 39.863 38.000 -0.589 0.000 1.267 95 I HN 0.448 nan 8.210 nan 0.000 0.431 96 G N 5.674 114.442 108.800 -0.052 0.000 2.684 96 G HA2 0.591 4.551 3.960 -0.000 0.000 0.289 96 G HA3 0.591 4.551 3.960 -0.000 0.000 0.289 96 G C -1.963 172.989 174.900 0.086 0.000 1.416 96 G CA -0.308 44.809 45.100 0.028 0.000 1.235 96 G HN 0.325 nan 8.290 nan 0.000 0.576 97 F N 2.558 122.463 119.950 -0.075 0.000 2.613 97 F HA 0.927 5.454 4.527 -0.000 0.000 0.310 97 F C -0.969 174.788 175.800 -0.071 0.000 1.085 97 F CA -1.605 56.346 58.000 -0.081 0.000 0.945 97 F CB 2.751 41.688 39.000 -0.105 0.000 1.298 97 F HN 0.584 nan 8.300 nan 0.000 0.455 98 M N 6.232 124.993 119.600 -1.398 0.000 2.390 98 M HA 0.372 4.852 4.480 -0.000 0.000 0.235 98 M C -3.075 172.591 176.300 -1.056 0.000 0.977 98 M CA -1.174 53.506 55.300 -1.034 0.000 0.868 98 M CB 1.205 33.522 32.600 -0.471 0.000 2.263 98 M HN 0.241 nan 8.290 nan 0.000 0.456 99 P HA 0.195 nan 4.420 nan 0.000 0.268 99 P C 0.099 177.271 177.300 -0.214 0.000 1.205 99 P CA -0.129 62.746 63.100 -0.375 0.000 0.771 99 P CB 0.625 32.240 31.700 -0.141 0.000 0.858 100 Q N 0.803 120.534 119.800 -0.115 0.000 2.404 100 Q HA -0.230 4.110 4.340 -0.000 0.000 0.214 100 Q C 1.751 177.731 176.000 -0.034 0.000 0.992 100 Q CA 1.864 57.631 55.803 -0.061 0.000 0.899 100 Q CB -0.829 27.896 28.738 -0.021 0.000 0.921 100 Q HN 0.563 nan 8.270 nan 0.000 0.453 101 T N -0.868 113.659 114.554 -0.046 0.000 2.867 101 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 101 T C 1.439 176.147 174.700 0.013 0.000 1.057 101 T CA 1.461 63.547 62.100 -0.023 0.000 1.136 101 T CB -0.068 68.769 68.868 -0.051 0.000 0.874 101 T HN 0.453 nan 8.240 nan 0.000 0.466 102 G N 0.101 108.903 108.800 0.004 0.000 3.192 102 G HA2 0.451 4.411 3.960 -0.000 0.000 0.239 102 G HA3 0.451 4.411 3.960 -0.000 0.000 0.239 102 G C 0.052 175.050 174.900 0.164 0.000 1.084 102 G CA -0.379 44.826 45.100 0.175 0.000 0.784 102 G HN 0.530 nan 8.290 nan 0.000 0.540 103 M N 0.487 120.109 119.600 0.036 0.000 2.326 103 M HA 0.567 5.046 4.480 -0.000 0.000 0.292 103 M C 0.360 176.667 176.300 0.012 0.000 1.081 103 M CA 0.630 55.927 55.300 -0.004 0.000 0.919 103 M CB 1.693 34.227 32.600 -0.110 0.000 1.634 103 M HN 0.466 nan 8.290 nan 0.000 0.451 104 G N 3.506 112.327 108.800 0.036 0.000 2.601 104 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.224 104 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.224 104 G C 0.102 175.028 174.900 0.044 0.000 1.171 104 G CA -0.040 45.081 45.100 0.035 0.000 1.009 104 G HN 0.758 nan 8.290 nan 0.000 0.589 105 I N 2.174 122.766 120.570 0.036 0.000 2.617 105 I HA 0.108 4.278 4.170 -0.000 0.000 0.256 105 I C 0.996 177.141 176.117 0.047 0.000 1.167 105 I CA 1.096 62.418 61.300 0.037 0.000 1.469 105 I CB -0.938 37.079 38.000 0.028 0.000 1.098 105 I HN 0.484 nan 8.210 nan 0.000 0.436 106 N N 1.943 120.675 118.700 0.053 0.000 2.518 106 N HA 0.155 4.894 4.740 -0.000 0.000 0.266 106 N C -2.445 173.124 175.510 0.098 0.000 1.196 106 N CA -1.080 52.010 53.050 0.066 0.000 0.947 106 N CB 0.712 39.234 38.487 0.058 0.000 1.098 106 N HN -0.032 nan 8.380 nan 0.000 0.450 107 P HA 0.014 nan 4.420 nan 0.000 0.269 107 P C 0.156 177.591 177.300 0.225 0.000 1.217 107 P CA -0.094 63.090 63.100 0.141 0.000 0.783 107 P CB 0.333 32.113 31.700 0.134 0.000 0.898 108 F N 0.996 120.968 119.950 0.037 0.000 2.128 108 F HA -0.097 4.430 4.527 -0.001 0.000 0.295 108 F C 1.857 177.911 175.800 0.424 0.000 1.100 108 F CA 1.472 59.509 58.000 0.062 0.000 1.260 108 F CB -0.474 38.345 39.000 -0.301 0.000 1.009 108 F HN 0.154 nan 8.300 nan 0.000 0.476 109 F N 0.927 121.030 119.950 0.256 0.000 2.293 109 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 109 F C 2.323 178.194 175.800 0.119 0.000 1.086 109 F CA 1.050 59.160 58.000 0.184 0.000 1.375 109 F CB -1.073 38.027 39.000 0.165 0.000 1.045 109 F HN 0.068 nan 8.300 nan 0.000 0.516 110 D N 0.129 120.708 120.400 0.299 0.000 2.162 110 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 110 D C 1.243 177.579 176.300 0.062 0.000 0.967 110 D CA 0.707 54.799 54.000 0.153 0.000 0.840 110 D CB -0.455 40.420 40.800 0.126 0.000 0.972 110 D HN 0.079 nan 8.370 nan 0.000 0.482 111 A N 3.468 126.322 122.820 0.057 0.000 2.563 111 A HA 0.107 4.427 4.320 -0.000 0.000 0.256 111 A C -1.993 175.420 177.584 -0.284 0.000 1.056 111 A CA -0.561 51.395 52.037 -0.135 0.000 0.775 111 A CB -0.287 18.576 19.000 -0.228 0.000 0.973 111 A HN 0.038 nan 8.150 nan 0.000 0.516 112 P HA 0.046 nan 4.420 nan 0.000 0.277 112 P C 0.231 177.390 177.300 -0.234 0.000 1.240 112 P CA -0.212 62.786 63.100 -0.169 0.000 0.798 112 P CB 0.579 32.224 31.700 -0.093 0.000 0.979 113 Y N 2.608 122.740 120.300 -0.279 0.000 2.315 113 Y HA -0.207 4.343 4.550 -0.001 0.000 0.288 113 Y C 2.518 178.305 175.900 -0.189 0.000 1.154 113 Y CA 2.142 60.076 58.100 -0.276 0.000 1.229 113 Y CB -0.903 37.432 38.460 -0.208 0.000 0.980 113 Y HN 0.480 nan 8.280 nan 0.000 0.540 114 A N -0.347 122.388 122.820 -0.142 0.000 1.978 114 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 114 A C 1.687 179.156 177.584 -0.191 0.000 1.170 114 A CA 2.219 54.175 52.037 -0.134 0.000 0.636 114 A CB -0.657 18.310 19.000 -0.055 0.000 0.810 114 A HN 0.573 nan 8.150 nan 0.000 0.448 115 D N -1.012 119.251 120.400 -0.228 0.000 2.269 115 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 115 D C 1.902 178.022 176.300 -0.301 0.000 0.962 115 D CA 0.907 54.788 54.000 -0.199 0.000 0.884 115 D CB -0.151 40.543 40.800 -0.176 0.000 1.023 115 D HN 0.138 nan 8.370 nan 0.000 0.484 116 V N 0.705 120.334 119.914 -0.476 0.000 2.250 116 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 116 V C 2.404 178.206 176.094 -0.487 0.000 1.060 116 V CA 2.035 64.008 62.300 -0.544 0.000 1.030 116 V CB -0.750 30.567 31.823 -0.842 0.000 0.643 116 V HN 0.218 nan 8.190 nan 0.000 0.445 117 S N -1.269 113.965 115.700 -0.776 0.000 2.399 117 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 117 S C 2.060 176.544 174.600 -0.192 0.000 1.022 117 S CA 1.456 59.290 58.200 -0.610 0.000 0.983 117 S CB -0.256 62.449 63.200 -0.824 0.000 0.803 117 S HN 0.563 nan 8.310 nan 0.000 0.480 118 K N -0.128 120.198 120.400 -0.124 0.000 2.148 118 K HA -0.019 4.300 4.320 -0.000 0.000 0.204 118 K C 2.114 178.817 176.600 0.172 0.000 1.050 118 K CA 1.002 57.329 56.287 0.066 0.000 0.942 118 K CB -0.442 32.145 32.500 0.146 0.000 0.724 118 K HN 0.478 nan 8.250 nan 0.000 0.446 119 G N 1.081 109.907 108.800 0.044 0.000 2.408 119 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.213 119 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.213 119 G C 1.431 176.379 174.900 0.081 0.000 1.177 119 G CA 0.093 45.216 45.100 0.039 0.000 0.802 119 G HN 0.120 nan 8.290 nan 0.000 0.533 120 I N -0.048 120.545 120.570 0.039 0.000 2.700 120 I HA -0.127 4.042 4.170 -0.000 0.000 0.261 120 I C 2.281 178.500 176.117 0.169 0.000 1.219 120 I CA 0.975 62.328 61.300 0.088 0.000 1.463 120 I CB -0.218 37.811 38.000 0.049 0.000 1.092 120 I HN 0.326 nan 8.210 nan 0.000 0.452 121 H N 0.673 119.764 119.070 0.035 0.000 2.399 121 H HA 0.048 4.604 4.556 -0.001 0.000 0.300 121 H C 2.376 177.781 175.328 0.127 0.000 1.048 121 H CA 0.913 56.980 56.048 0.033 0.000 1.370 121 H CB 0.433 30.155 29.762 -0.067 0.000 1.428 121 H HN 0.179 nan 8.280 nan 0.000 0.534 122 I N -0.260 120.440 120.570 0.216 0.000 2.584 122 I HA -0.141 4.029 4.170 -0.000 0.000 0.255 122 I C 2.112 178.354 176.117 0.208 0.000 1.145 122 I CA 0.502 61.880 61.300 0.129 0.000 1.462 122 I CB 0.091 38.115 38.000 0.041 0.000 1.102 122 I HN 0.198 nan 8.210 nan 0.000 0.433 123 S N 0.744 116.570 115.700 0.209 0.000 2.339 123 S HA 0.088 4.557 4.470 -0.000 0.000 0.213 123 S C 2.117 176.864 174.600 0.245 0.000 1.033 123 S CA 0.977 59.301 58.200 0.207 0.000 0.950 123 S CB -0.243 63.030 63.200 0.122 0.000 0.893 123 S HN 0.437 nan 8.310 nan 0.000 0.492 124 A N 0.791 123.733 122.820 0.204 0.000 1.831 124 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 124 A C 1.964 179.673 177.584 0.208 0.000 1.223 124 A CA 1.245 53.389 52.037 0.179 0.000 0.604 124 A CB -1.374 17.721 19.000 0.158 0.000 0.878 124 A HN 0.478 nan 8.150 nan 0.000 0.450 125 Y N 2.225 122.593 120.300 0.114 0.000 2.081 125 Y HA -0.298 4.251 4.550 -0.000 0.000 0.280 125 Y C 2.945 178.912 175.900 0.113 0.000 1.163 125 Y CA 2.459 60.616 58.100 0.095 0.000 1.135 125 Y CB -0.503 37.996 38.460 0.064 0.000 0.970 125 Y HN 0.441 nan 8.280 nan 0.000 0.498 126 S N -0.756 115.207 115.700 0.439 0.000 2.423 126 S HA -0.363 4.107 4.470 -0.000 0.000 0.238 126 S C 1.938 176.545 174.600 0.012 0.000 1.028 126 S CA 1.520 59.908 58.200 0.313 0.000 1.000 126 S CB -1.496 61.939 63.200 0.392 0.000 0.797 126 S HN 0.654 nan 8.310 nan 0.000 0.487 127 Y N 2.852 122.927 120.300 -0.376 0.000 2.128 127 Y HA -0.068 4.482 4.550 -0.000 0.000 0.284 127 Y C 2.710 178.410 175.900 -0.332 0.000 1.154 127 Y CA 0.847 58.556 58.100 -0.652 0.000 1.149 127 Y CB -1.232 36.914 38.460 -0.522 0.000 0.976 127 Y HN 0.355 nan 8.280 nan 0.000 0.505 128 A N -0.333 122.282 122.820 -0.343 0.000 1.845 128 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 128 A C 2.447 179.811 177.584 -0.367 0.000 1.195 128 A CA 2.675 54.465 52.037 -0.411 0.000 0.616 128 A CB -1.411 17.295 19.000 -0.490 0.000 0.832 128 A HN 0.552 nan 8.150 nan 0.000 0.443 129 S N -0.630 114.858 115.700 -0.354 0.000 2.419 129 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 129 S C 1.925 176.474 174.600 -0.084 0.000 1.019 129 S CA 1.762 59.877 58.200 -0.142 0.000 0.982 129 S CB -0.467 62.788 63.200 0.091 0.000 0.789 129 S HN 0.550 nan 8.310 nan 0.000 0.490 130 M N 1.251 120.784 119.600 -0.113 0.000 2.287 130 M HA 0.178 4.658 4.480 -0.000 0.000 0.266 130 M C 2.260 178.459 176.300 -0.169 0.000 1.079 130 M CA 1.136 56.386 55.300 -0.083 0.000 1.146 130 M CB -0.287 32.302 32.600 -0.017 0.000 1.374 130 M HN 0.432 nan 8.290 nan 0.000 0.435 131 A N 0.319 122.961 122.820 -0.298 0.000 1.968 131 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 131 A C 2.051 179.482 177.584 -0.256 0.000 1.169 131 A CA 1.774 53.613 52.037 -0.330 0.000 0.638 131 A CB -0.573 18.158 19.000 -0.449 0.000 0.812 131 A HN 0.543 nan 8.150 nan 0.000 0.446 132 K N -0.116 120.159 120.400 -0.209 0.000 1.985 132 K HA -0.082 4.237 4.320 -0.000 0.000 0.210 132 K C 2.153 178.688 176.600 -0.109 0.000 1.047 132 K CA 1.349 57.547 56.287 -0.148 0.000 0.932 132 K CB -0.377 32.056 32.500 -0.112 0.000 0.716 132 K HN 0.313 nan 8.250 nan 0.000 0.439 133 A N 0.720 123.494 122.820 -0.076 0.000 1.972 133 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 133 A C 2.031 179.582 177.584 -0.054 0.000 1.169 133 A CA 1.361 53.375 52.037 -0.039 0.000 0.635 133 A CB -0.377 18.619 19.000 -0.006 0.000 0.810 133 A HN 0.353 nan 8.150 nan 0.000 0.446 134 L N -1.665 119.506 121.223 -0.088 0.000 2.357 134 L HA 0.079 4.418 4.340 -0.000 0.000 0.211 134 L C 2.213 179.000 176.870 -0.138 0.000 1.075 134 L CA -0.021 54.767 54.840 -0.088 0.000 0.830 134 L CB -0.367 41.648 42.059 -0.074 0.000 0.996 134 L HN 0.297 nan 8.230 nan 0.000 0.467 135 L N 1.477 122.556 121.223 -0.241 0.000 2.030 135 L HA -0.202 4.138 4.340 -0.000 0.000 0.222 135 L C -0.386 176.275 176.870 -0.348 0.000 1.082 135 L CA 2.533 57.117 54.840 -0.427 0.000 0.785 135 L CB -1.681 39.949 42.059 -0.716 0.000 0.895 135 L HN 0.077 nan 8.230 nan 0.000 0.439 136 P HA -0.183 nan 4.420 nan 0.000 0.217 136 P C 1.424 178.770 177.300 0.076 0.000 1.151 136 P CA 2.031 65.181 63.100 0.083 0.000 0.849 136 P CB -0.267 31.479 31.700 0.076 0.000 0.787 137 I N -6.185 114.392 120.570 0.012 0.000 3.812 137 I HA 0.243 4.412 4.170 -0.000 0.000 0.319 137 I C 0.267 176.391 176.117 0.012 0.000 1.353 137 I CA 0.036 61.348 61.300 0.020 0.000 1.170 137 I CB -0.704 37.301 38.000 0.009 0.000 1.057 137 I HN -0.179 nan 8.210 nan 0.000 0.411 138 M N 1.507 121.114 119.600 0.011 0.000 2.268 138 M HA 0.350 4.830 4.480 -0.000 0.000 0.344 138 M C -0.464 175.864 176.300 0.047 0.000 1.106 138 M CA -0.254 55.050 55.300 0.007 0.000 1.010 138 M CB 1.545 34.121 32.600 -0.040 0.000 1.649 138 M HN 0.150 nan 8.290 nan 0.000 0.443 139 N N 3.681 122.400 118.700 0.030 0.000 2.482 139 N HA 0.259 4.998 4.740 -0.000 0.000 0.260 139 N C -2.411 173.122 175.510 0.037 0.000 1.236 139 N CA -0.676 52.393 53.050 0.032 0.000 0.938 139 N CB 0.475 38.971 38.487 0.015 0.000 1.128 139 N HN 0.350 nan 8.380 nan 0.000 0.448 140 P HA 0.090 nan 4.420 nan 0.000 0.271 140 P C 0.443 177.749 177.300 0.011 0.000 1.216 140 P CA 0.206 63.328 63.100 0.036 0.000 0.776 140 P CB 0.933 32.648 31.700 0.025 0.000 0.881 141 G N 1.347 110.151 108.800 0.006 0.000 2.195 141 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.224 141 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.224 141 G C 0.506 175.400 174.900 -0.011 0.000 0.990 141 G CA -0.160 44.932 45.100 -0.014 0.000 0.639 141 G HN 0.882 nan 8.290 nan 0.000 0.514 142 G N -0.316 108.484 108.800 0.001 0.000 2.634 142 G HA2 0.560 4.520 3.960 -0.000 0.000 0.255 142 G HA3 0.560 4.520 3.960 -0.000 0.000 0.255 142 G C -0.009 174.892 174.900 0.001 0.000 1.205 142 G CA 0.903 46.003 45.100 -0.001 0.000 0.884 142 G HN 1.206 nan 8.290 nan 0.000 0.549 143 S N -1.052 114.652 115.700 0.006 0.000 2.541 143 S HA 0.637 5.107 4.470 -0.000 0.000 0.280 143 S C -0.802 173.815 174.600 0.027 0.000 1.112 143 S CA -0.711 57.500 58.200 0.019 0.000 0.925 143 S CB 0.952 64.169 63.200 0.028 0.000 1.067 143 S HN 0.433 nan 8.310 nan 0.000 0.479 144 I N 3.762 124.358 120.570 0.043 0.000 2.410 144 I HA 0.553 4.722 4.170 -0.000 0.000 0.286 144 I C -0.792 175.429 176.117 0.173 0.000 1.009 144 I CA -0.849 60.495 61.300 0.074 0.000 1.111 144 I CB 1.881 39.873 38.000 -0.014 0.000 1.262 144 I HN 0.375 nan 8.210 nan 0.000 0.443 145 V N 5.978 126.008 119.914 0.192 0.000 2.577 145 V HA 0.886 5.006 4.120 -0.000 0.000 0.303 145 V C -0.258 175.939 176.094 0.172 0.000 1.042 145 V CA 0.017 62.417 62.300 0.166 0.000 0.872 145 V CB 1.691 33.567 31.823 0.089 0.000 0.998 145 V HN 0.789 nan 8.190 nan 0.000 0.423 146 G N 6.380 115.198 108.800 0.029 0.000 2.473 146 G HA2 0.617 4.577 3.960 -0.000 0.000 0.321 146 G HA3 0.617 4.577 3.960 -0.000 0.000 0.321 146 G C -0.582 174.279 174.900 -0.065 0.000 1.200 146 G CA -1.030 44.047 45.100 -0.038 0.000 0.963 146 G HN 0.607 nan 8.290 nan 0.000 0.483 147 M N 1.084 120.691 119.600 0.012 0.000 2.241 147 M HA 0.407 4.887 4.480 -0.000 0.000 0.335 147 M C -0.528 175.780 176.300 0.014 0.000 1.122 147 M CA -0.380 54.933 55.300 0.022 0.000 1.164 147 M CB 1.254 33.891 32.600 0.062 0.000 1.459 147 M HN 0.557 nan 8.290 nan 0.000 0.461 148 D N 0.366 120.787 120.400 0.034 0.000 2.570 148 D HA 0.537 5.177 4.640 -0.000 0.000 0.244 148 D C -1.996 174.402 176.300 0.162 0.000 1.178 148 D CA -0.385 53.651 54.000 0.060 0.000 0.881 148 D CB 1.795 42.560 40.800 -0.058 0.000 1.453 148 D HN 0.421 nan 8.370 nan 0.000 0.447 149 F N 1.675 121.645 119.950 0.034 0.000 3.050 149 F HA 0.212 4.739 4.527 -0.001 0.000 0.382 149 F C -0.628 175.197 175.800 0.041 0.000 1.246 149 F CA -0.739 57.264 58.000 0.004 0.000 1.217 149 F CB 0.510 39.497 39.000 -0.022 0.000 1.795 149 F HN 0.288 nan 8.300 nan 0.000 0.622 150 D N 5.115 125.447 120.400 -0.115 0.000 8.176 150 D HA -0.174 4.466 4.640 -0.000 0.000 0.129 150 D C -1.976 174.359 176.300 0.058 0.000 1.240 150 D CA 0.413 54.401 54.000 -0.021 0.000 0.870 150 D CB 0.779 41.541 40.800 -0.064 0.000 1.709 150 D HN 0.257 nan 8.370 nan 0.000 0.979 151 P HA 0.057 nan 4.420 nan 0.000 0.261 151 P C 0.867 178.220 177.300 0.089 0.000 1.268 151 P CA -0.125 63.065 63.100 0.151 0.000 0.833 151 P CB 0.521 32.319 31.700 0.164 0.000 1.231 152 S N 0.512 116.249 115.700 0.063 0.000 2.380 152 S HA -0.165 4.304 4.470 -0.000 0.000 0.229 152 S C 0.989 175.599 174.600 0.016 0.000 1.043 152 S CA 1.204 59.426 58.200 0.037 0.000 1.038 152 S CB -0.650 62.564 63.200 0.023 0.000 0.872 152 S HN 0.317 nan 8.310 nan 0.000 0.456 153 R N 0.820 121.326 120.500 0.009 0.000 2.562 153 R HA 0.721 5.061 4.340 -0.000 0.000 0.298 153 R C -0.942 175.357 176.300 -0.002 0.000 0.961 153 R CA -0.623 55.471 56.100 -0.010 0.000 0.881 153 R CB 1.409 31.692 30.300 -0.028 0.000 1.159 153 R HN 0.146 nan 8.270 nan 0.000 0.450 154 A N 5.281 128.079 122.820 -0.037 0.000 2.454 154 A HA 0.364 4.684 4.320 -0.000 0.000 0.260 154 A C 0.390 177.946 177.584 -0.046 0.000 1.106 154 A CA -0.290 51.707 52.037 -0.067 0.000 0.780 154 A CB 0.122 19.032 19.000 -0.151 0.000 1.044 154 A HN 0.834 nan 8.150 nan 0.000 0.498 155 M N 2.942 122.536 119.600 -0.008 0.000 2.591 155 M HA 0.687 5.167 4.480 -0.000 0.000 0.306 155 M C -2.828 173.472 176.300 -0.001 0.000 1.190 155 M CA -2.132 53.178 55.300 0.017 0.000 0.889 155 M CB 2.006 34.658 32.600 0.087 0.000 1.728 155 M HN 0.376 nan 8.290 nan 0.000 0.458 156 P HA 0.288 nan 4.420 nan 0.000 0.271 156 P C 0.273 177.595 177.300 0.037 0.000 1.216 156 P CA 0.760 63.852 63.100 -0.013 0.000 0.776 156 P CB 1.419 33.114 31.700 -0.009 0.000 0.881 157 A N 2.350 125.191 122.820 0.036 0.000 2.097 157 A HA -0.349 3.971 4.320 -0.000 0.000 0.229 157 A C 1.611 179.266 177.584 0.118 0.000 0.571 157 A CA 1.341 53.421 52.037 0.071 0.000 1.156 157 A CB -3.033 16.006 19.000 0.066 0.000 1.413 157 A HN 0.510 nan 8.150 nan 0.000 0.705 158 Y N 1.913 122.196 120.300 -0.028 0.000 2.384 158 Y HA -0.139 4.410 4.550 -0.001 0.000 0.289 158 Y C 1.646 177.555 175.900 0.015 0.000 1.152 158 Y CA 1.742 59.822 58.100 -0.033 0.000 1.258 158 Y CB -0.340 38.106 38.460 -0.024 0.000 0.979 158 Y HN 0.702 nan 8.280 nan 0.000 0.549 159 N N -1.134 117.610 118.700 0.073 0.000 1.060 159 N HA -0.386 4.353 4.740 -0.000 0.000 0.145 159 N C 1.033 176.616 175.510 0.121 0.000 0.398 159 N CA 2.357 55.448 53.050 0.069 0.000 0.963 159 N CB -1.646 37.006 38.487 0.275 0.000 1.550 159 N HN 0.495 nan 8.380 nan 0.000 0.474 160 W N 0.033 121.492 121.300 0.265 0.000 2.465 160 W HA 0.058 4.717 4.660 -0.001 0.000 0.268 160 W C 2.501 178.984 176.519 -0.059 0.000 1.242 160 W CA 0.659 58.060 57.345 0.093 0.000 1.248 160 W CB -0.303 29.107 29.460 -0.082 0.000 1.118 160 W HN 0.377 nan 8.180 nan 0.000 0.587 161 M N 0.183 119.745 119.600 -0.063 0.000 2.394 161 M HA -0.072 4.407 4.480 -0.000 0.000 0.264 161 M C 1.735 177.831 176.300 -0.341 0.000 1.073 161 M CA 1.823 56.919 55.300 -0.340 0.000 1.111 161 M CB -0.886 31.274 32.600 -0.734 0.000 1.401 161 M HN -0.206 nan 8.290 nan 0.000 0.448 162 T N -0.404 114.045 114.554 -0.174 0.000 2.701 162 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 162 T C 1.848 176.634 174.700 0.142 0.000 1.040 162 T CA 1.730 63.934 62.100 0.173 0.000 1.147 162 T CB -0.693 68.316 68.868 0.235 0.000 0.865 162 T HN 0.237 nan 8.240 nan 0.000 0.426 163 V N 2.067 122.059 119.914 0.130 0.000 2.332 163 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 163 V C 2.937 179.138 176.094 0.178 0.000 1.055 163 V CA 1.746 64.153 62.300 0.178 0.000 1.038 163 V CB -1.295 30.697 31.823 0.282 0.000 0.651 163 V HN 0.561 nan 8.190 nan 0.000 0.450 164 A N -0.664 122.247 122.820 0.151 0.000 2.015 164 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 164 A C 2.214 179.864 177.584 0.110 0.000 1.163 164 A CA 1.794 53.904 52.037 0.122 0.000 0.646 164 A CB -0.364 18.681 19.000 0.075 0.000 0.806 164 A HN 0.423 nan 8.150 nan 0.000 0.448 165 K N -0.307 120.161 120.400 0.112 0.000 2.116 165 K HA 0.038 4.357 4.320 -0.000 0.000 0.203 165 K C 2.315 178.988 176.600 0.123 0.000 1.052 165 K CA 1.264 57.630 56.287 0.133 0.000 0.952 165 K CB -0.453 32.180 32.500 0.222 0.000 0.729 165 K HN 0.338 nan 8.250 nan 0.000 0.446 166 S N -0.172 115.608 115.700 0.134 0.000 2.370 166 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 166 S C 1.914 176.580 174.600 0.110 0.000 1.033 166 S CA 1.371 59.642 58.200 0.118 0.000 1.011 166 S CB -0.351 62.921 63.200 0.119 0.000 0.852 166 S HN 0.393 nan 8.310 nan 0.000 0.457 167 A N 1.513 124.404 122.820 0.119 0.000 1.933 167 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 167 A C 2.189 179.834 177.584 0.102 0.000 1.175 167 A CA 1.258 53.363 52.037 0.115 0.000 0.628 167 A CB -0.742 18.333 19.000 0.126 0.000 0.814 167 A HN 0.575 nan 8.150 nan 0.000 0.444 168 L N -0.204 121.073 121.223 0.089 0.000 1.994 168 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 168 L C 2.469 179.358 176.870 0.033 0.000 1.071 168 L CA 2.383 57.254 54.840 0.051 0.000 0.745 168 L CB -0.677 41.395 42.059 0.022 0.000 0.892 168 L HN 0.548 nan 8.230 nan 0.000 0.431 169 E N -0.645 119.578 120.200 0.037 0.000 2.070 169 E HA -0.270 4.079 4.350 -0.000 0.000 0.197 169 E C 2.198 178.853 176.600 0.091 0.000 1.004 169 E CA 1.635 58.054 56.400 0.033 0.000 0.805 169 E CB -0.219 29.504 29.700 0.038 0.000 0.744 169 E HN 0.418 nan 8.360 nan 0.000 0.451 170 S N 0.287 116.064 115.700 0.128 0.000 2.370 170 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 170 S C 2.151 176.937 174.600 0.309 0.000 1.033 170 S CA 1.164 59.491 58.200 0.212 0.000 1.011 170 S CB -0.171 63.149 63.200 0.200 0.000 0.852 170 S HN 0.100 nan 8.310 nan 0.000 0.457 171 V N 2.779 122.815 119.914 0.205 0.000 2.343 171 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 171 V C 2.527 178.790 176.094 0.281 0.000 1.051 171 V CA 2.039 64.463 62.300 0.207 0.000 1.036 171 V CB -1.225 30.674 31.823 0.126 0.000 0.654 171 V HN 0.581 nan 8.190 nan 0.000 0.451 172 N N 0.863 119.704 118.700 0.235 0.000 2.060 172 N HA -0.242 4.497 4.740 -0.000 0.000 0.195 172 N C 1.949 177.571 175.510 0.186 0.000 1.028 172 N CA 1.977 55.173 53.050 0.245 0.000 0.861 172 N CB -0.283 38.258 38.487 0.090 0.000 1.029 172 N HN 0.463 nan 8.380 nan 0.000 0.428 173 R N -1.371 119.218 120.500 0.149 0.000 2.081 173 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 173 R C 2.053 178.327 176.300 -0.044 0.000 1.131 173 R CA 1.548 57.660 56.100 0.020 0.000 0.960 173 R CB -0.417 29.842 30.300 -0.069 0.000 0.856 173 R HN 0.292 nan 8.270 nan 0.000 0.436 174 F N -0.318 119.649 119.950 0.029 0.000 2.234 174 F HA -0.087 4.440 4.527 -0.001 0.000 0.296 174 F C 2.273 178.070 175.800 -0.006 0.000 1.089 174 F CA 0.663 58.671 58.000 0.012 0.000 1.343 174 F CB -0.322 38.682 39.000 0.007 0.000 1.040 174 F HN -0.236 nan 8.300 nan 0.000 0.498 175 V N -0.047 119.972 119.914 0.175 0.000 2.515 175 V HA -0.263 3.856 4.120 -0.000 0.000 0.250 175 V C 2.570 178.676 176.094 0.020 0.000 1.058 175 V CA 1.471 63.791 62.300 0.033 0.000 1.064 175 V CB -1.385 30.401 31.823 -0.063 0.000 0.675 175 V HN 0.340 nan 8.190 nan 0.000 0.461 176 A N 1.840 124.688 122.820 0.046 0.000 1.892 176 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 176 A C 2.403 179.995 177.584 0.013 0.000 1.188 176 A CA 2.239 54.291 52.037 0.024 0.000 0.631 176 A CB -0.535 18.474 19.000 0.015 0.000 0.822 176 A HN 0.647 nan 8.150 nan 0.000 0.447 177 R N -1.074 119.427 120.500 0.002 0.000 2.148 177 R HA -0.021 4.319 4.340 -0.000 0.000 0.223 177 R C 1.231 177.558 176.300 0.045 0.000 1.088 177 R CA 1.325 57.429 56.100 0.007 0.000 0.985 177 R CB -0.423 29.863 30.300 -0.023 0.000 0.880 177 R HN 0.430 nan 8.270 nan 0.000 0.451 178 E N 1.455 121.687 120.200 0.055 0.000 2.107 178 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 178 E C 1.961 178.624 176.600 0.106 0.000 0.982 178 E CA 1.336 57.784 56.400 0.079 0.000 0.809 178 E CB -0.042 29.683 29.700 0.042 0.000 0.756 178 E HN 0.484 nan 8.360 nan 0.000 0.459 179 A N 0.941 123.782 122.820 0.035 0.000 2.016 179 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 179 A C 2.393 180.045 177.584 0.114 0.000 1.162 179 A CA 1.334 53.381 52.037 0.017 0.000 0.662 179 A CB -0.767 18.207 19.000 -0.043 0.000 0.812 179 A HN 0.300 nan 8.150 nan 0.000 0.450 180 G N 0.630 109.482 108.800 0.086 0.000 2.476 180 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 180 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 180 G C 1.561 176.518 174.900 0.094 0.000 1.164 180 G CA 1.200 46.342 45.100 0.070 0.000 0.768 180 G HN 0.613 nan 8.290 nan 0.000 0.560 181 K N -0.700 119.778 120.400 0.129 0.000 2.360 181 K HA -0.081 4.238 4.320 -0.000 0.000 0.201 181 K C 1.564 178.156 176.600 -0.012 0.000 1.046 181 K CA 1.016 57.332 56.287 0.048 0.000 0.940 181 K CB -0.149 32.358 32.500 0.012 0.000 0.748 181 K HN 0.526 nan 8.250 nan 0.000 0.465 182 Y N -0.950 119.341 120.300 -0.016 0.000 2.467 182 Y HA 0.233 4.783 4.550 0.000 0.000 0.250 182 Y C 1.502 177.392 175.900 -0.017 0.000 1.155 182 Y CA -0.012 58.078 58.100 -0.017 0.000 1.249 182 Y CB 0.959 39.407 38.460 -0.019 0.000 1.146 182 Y HN 0.182 nan 8.280 nan 0.000 0.524 183 G N -0.045 108.834 108.800 0.133 0.000 2.176 183 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.253 183 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.253 183 G C 0.123 175.053 174.900 0.051 0.000 0.979 183 G CA 0.170 45.309 45.100 0.065 0.000 0.641 183 G HN 0.116 nan 8.290 nan 0.000 0.530 184 V N 1.096 121.048 119.914 0.064 0.000 3.003 184 V HA 0.561 4.681 4.120 -0.000 0.000 0.305 184 V C 1.034 177.138 176.094 0.016 0.000 1.078 184 V CA -0.148 62.165 62.300 0.022 0.000 1.083 184 V CB 1.267 33.080 31.823 -0.017 0.000 1.039 184 V HN 0.431 nan 8.190 nan 0.000 0.481 185 R N 1.219 121.725 120.500 0.011 0.000 2.778 185 R HA 0.661 5.001 4.340 -0.000 0.000 0.277 185 R C -0.801 175.516 176.300 0.029 0.000 0.977 185 R CA -0.461 55.650 56.100 0.019 0.000 0.950 185 R CB 1.861 32.173 30.300 0.020 0.000 1.165 185 R HN 0.645 nan 8.270 nan 0.000 0.474 186 S N 1.438 117.165 115.700 0.045 0.000 2.519 186 S HA 0.503 4.973 4.470 -0.000 0.000 0.309 186 S C -1.139 173.518 174.600 0.095 0.000 1.100 186 S CA -0.694 57.562 58.200 0.094 0.000 1.059 186 S CB 0.609 63.869 63.200 0.099 0.000 1.008 186 S HN 0.560 nan 8.310 nan 0.000 0.478 187 N N 2.545 121.311 118.700 0.109 0.000 2.396 187 N HA 0.565 5.305 4.740 -0.000 0.000 0.275 187 N C -2.046 173.463 175.510 -0.001 0.000 1.218 187 N CA -0.538 52.537 53.050 0.041 0.000 0.812 187 N CB 1.612 40.116 38.487 0.028 0.000 1.592 187 N HN 0.423 nan 8.380 nan 0.000 0.480 188 L N 1.072 122.251 121.223 -0.073 0.000 2.386 188 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 188 L C -0.582 176.197 176.870 -0.153 0.000 0.993 188 L CA -0.843 53.916 54.840 -0.134 0.000 0.819 188 L CB 1.963 43.914 42.059 -0.181 0.000 1.294 188 L HN 0.257 nan 8.230 nan 0.000 0.414 189 V N 2.472 122.316 119.914 -0.116 0.000 2.472 189 V HA 0.773 4.893 4.120 -0.000 0.000 0.290 189 V C 0.094 176.106 176.094 -0.136 0.000 1.037 189 V CA -0.695 61.538 62.300 -0.112 0.000 0.908 189 V CB 1.585 33.398 31.823 -0.016 0.000 0.985 189 V HN 0.851 nan 8.190 nan 0.000 0.454 190 A N 4.296 126.987 122.820 -0.215 0.000 2.316 190 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 190 A C 0.183 177.738 177.584 -0.048 0.000 1.375 190 A CA -0.191 51.742 52.037 -0.174 0.000 0.882 190 A CB 0.520 19.301 19.000 -0.365 0.000 1.152 190 A HN 1.129 nan 8.150 nan 0.000 0.512 191 A N 1.896 124.714 122.820 -0.003 0.000 2.256 191 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 191 A C 0.737 178.195 177.584 -0.210 0.000 1.103 191 A CA 0.051 52.096 52.037 0.014 0.000 0.860 191 A CB 0.532 19.637 19.000 0.175 0.000 1.182 191 A HN 1.374 nan 8.150 nan 0.000 0.501 192 G N -1.031 107.470 108.800 -0.498 0.000 2.535 192 G HA2 0.571 4.531 3.960 -0.000 0.000 0.303 192 G HA3 0.571 4.531 3.960 -0.000 0.000 0.303 192 G C -2.931 171.738 174.900 -0.384 0.000 1.237 192 G CA -1.626 42.762 45.100 -1.187 0.000 0.986 192 G HN 0.491 nan 8.290 nan 0.000 0.494 193 P HA 0.201 nan 4.420 nan 0.000 0.267 193 P C -0.420 177.016 177.300 0.227 0.000 1.205 193 P CA 0.043 63.148 63.100 0.008 0.000 0.765 193 P CB 0.783 32.419 31.700 -0.106 0.000 0.828 194 I N 3.361 124.019 120.570 0.147 0.000 2.648 194 I HA 0.334 4.503 4.170 -0.000 0.000 0.304 194 I C 0.863 177.007 176.117 0.045 0.000 1.009 194 I CA -0.828 60.530 61.300 0.097 0.000 1.114 194 I CB 1.859 39.919 38.000 0.100 0.000 1.293 194 I HN 0.206 nan 8.210 nan 0.000 0.449 195 R N 2.978 123.489 120.500 0.018 0.000 2.565 195 R HA 0.343 4.683 4.340 -0.000 0.000 0.286 195 R C -0.265 176.047 176.300 0.020 0.000 1.256 195 R CA -0.239 55.869 56.100 0.013 0.000 1.238 195 R CB 0.585 30.886 30.300 0.001 0.000 1.153 195 R HN 0.629 nan 8.270 nan 0.000 0.553 196 T N 1.977 116.546 114.554 0.026 0.000 2.814 196 T HA 0.032 4.381 4.350 -0.000 0.000 0.284 196 T C 1.647 176.355 174.700 0.014 0.000 0.998 196 T CA -0.863 61.255 62.100 0.029 0.000 0.935 196 T CB 0.852 69.741 68.868 0.035 0.000 1.167 196 T HN 0.233 nan 8.240 nan 0.000 0.545 197 L N 1.056 122.284 121.223 0.008 0.000 1.978 197 L HA -0.199 4.141 4.340 -0.000 0.000 0.218 197 L C 2.669 179.543 176.870 0.007 0.000 1.075 197 L CA 2.809 57.651 54.840 0.003 0.000 0.767 197 L CB -1.864 40.196 42.059 0.002 0.000 0.890 197 L HN 0.862 nan 8.230 nan 0.000 0.434 198 A N -0.147 122.679 122.820 0.010 0.000 1.915 198 A HA -0.311 4.008 4.320 -0.000 0.000 0.220 198 A C 2.167 179.753 177.584 0.003 0.000 1.198 198 A CA 2.721 54.763 52.037 0.008 0.000 0.647 198 A CB -0.543 18.463 19.000 0.009 0.000 0.825 198 A HN 0.576 nan 8.150 nan 0.000 0.456 199 M N -0.086 119.515 119.600 0.001 0.000 2.175 199 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 199 M C 2.271 178.573 176.300 0.002 0.000 1.063 199 M CA 1.689 56.988 55.300 -0.002 0.000 1.119 199 M CB -1.722 30.875 32.600 -0.005 0.000 1.377 199 M HN 0.436 nan 8.290 nan 0.000 0.415 200 S N 1.151 116.853 115.700 0.003 0.000 2.382 200 S HA -0.046 4.423 4.470 -0.000 0.000 0.228 200 S C 2.149 176.752 174.600 0.004 0.000 1.027 200 S CA 1.158 59.360 58.200 0.003 0.000 0.991 200 S CB -0.429 62.772 63.200 0.001 0.000 0.823 200 S HN 0.550 nan 8.310 nan 0.000 0.469 201 A N 2.383 125.206 122.820 0.004 0.000 1.841 201 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 201 A C 2.175 179.763 177.584 0.007 0.000 1.199 201 A CA 1.867 53.908 52.037 0.006 0.000 0.621 201 A CB -0.968 18.036 19.000 0.007 0.000 0.835 201 A HN 0.556 nan 8.150 nan 0.000 0.445 202 I N -1.139 119.435 120.570 0.006 0.000 2.208 202 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 202 I C 2.060 178.183 176.117 0.010 0.000 1.097 202 I CA 1.399 62.704 61.300 0.008 0.000 1.363 202 I CB -1.352 36.653 38.000 0.007 0.000 1.051 202 I HN 0.069 nan 8.210 nan 0.000 0.413 203 V N 1.922 121.842 119.914 0.009 0.000 2.231 203 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 203 V C 2.237 178.338 176.094 0.011 0.000 1.058 203 V CA 2.332 64.639 62.300 0.012 0.000 1.022 203 V CB -1.646 30.184 31.823 0.011 0.000 0.640 203 V HN 0.681 nan 8.190 nan 0.000 0.445 204 G N -0.889 107.917 108.800 0.009 0.000 3.397 204 G HA2 0.368 4.328 3.960 -0.000 0.000 0.248 204 G HA3 0.368 4.328 3.960 -0.000 0.000 0.248 204 G C 1.154 176.059 174.900 0.008 0.000 1.284 204 G CA 0.431 45.535 45.100 0.008 0.000 1.570 204 G HN 1.078 nan 8.290 nan 0.000 0.587 205 G N -0.801 108.005 108.800 0.010 0.000 2.212 205 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.267 205 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.267 205 G C 1.399 176.305 174.900 0.010 0.000 1.002 205 G CA 0.932 46.038 45.100 0.010 0.000 0.729 205 G HN 1.215 nan 8.290 nan 0.000 0.517 206 A N -0.958 121.868 122.820 0.009 0.000 1.933 206 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 206 A C 2.349 179.939 177.584 0.011 0.000 1.175 206 A CA 2.016 54.058 52.037 0.009 0.000 0.628 206 A CB -0.202 18.803 19.000 0.009 0.000 0.814 206 A HN 0.887 nan 8.150 nan 0.000 0.444 207 L N -2.049 119.181 121.223 0.011 0.000 2.179 207 L HA 0.289 4.629 4.340 -0.000 0.000 0.208 207 L C 1.311 178.189 176.870 0.014 0.000 1.096 207 L CA 1.650 56.498 54.840 0.013 0.000 0.779 207 L CB -0.275 41.793 42.059 0.014 0.000 0.922 207 L HN 0.719 nan 8.230 nan 0.000 0.443 208 G N -2.306 106.502 108.800 0.013 0.000 2.315 208 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.296 208 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.296 208 G C 0.086 174.994 174.900 0.013 0.000 1.289 208 G CA -0.138 44.969 45.100 0.013 0.000 0.996 208 G HN -0.084 nan 8.290 nan 0.000 0.487 209 E N 0.434 120.642 120.200 0.013 0.000 1.987 209 E HA -0.100 4.249 4.350 -0.000 0.000 0.200 209 E C 2.351 178.960 176.600 0.014 0.000 0.990 209 E CA 1.963 58.371 56.400 0.013 0.000 0.859 209 E CB -0.618 29.089 29.700 0.012 0.000 0.805 209 E HN 0.617 nan 8.360 nan 0.000 0.499 210 E N 1.653 121.862 120.200 0.014 0.000 2.181 210 E HA -0.296 4.053 4.350 -0.000 0.000 0.225 210 E C 1.923 178.533 176.600 0.016 0.000 1.073 210 E CA 2.153 58.562 56.400 0.015 0.000 0.916 210 E CB -0.908 28.801 29.700 0.015 0.000 0.793 210 E HN 0.387 nan 8.360 nan 0.000 0.472 211 A N 0.738 123.569 122.820 0.017 0.000 1.841 211 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 211 A C 2.612 180.208 177.584 0.019 0.000 1.195 211 A CA 1.930 53.979 52.037 0.019 0.000 0.611 211 A CB -1.502 17.510 19.000 0.019 0.000 0.835 211 A HN 0.380 nan 8.150 nan 0.000 0.443 212 G N -0.867 107.943 108.800 0.017 0.000 2.499 212 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.221 212 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.221 212 G C 1.475 176.387 174.900 0.020 0.000 1.109 212 G CA 1.638 46.748 45.100 0.017 0.000 0.749 212 G HN 0.833 nan 8.290 nan 0.000 0.568 213 A N -0.268 122.565 122.820 0.020 0.000 1.901 213 A HA 0.182 4.501 4.320 -0.000 0.000 0.210 213 A C 2.222 179.822 177.584 0.027 0.000 1.208 213 A CA 1.573 53.623 52.037 0.022 0.000 0.644 213 A CB -0.303 18.709 19.000 0.019 0.000 0.863 213 A HN 0.306 nan 8.150 nan 0.000 0.454 214 Q N -0.084 119.731 119.800 0.025 0.000 2.152 214 Q HA -0.130 4.209 4.340 -0.000 0.000 0.206 214 Q C 1.727 177.749 176.000 0.037 0.000 0.985 214 Q CA 1.987 57.806 55.803 0.028 0.000 0.863 214 Q CB -0.373 28.379 28.738 0.023 0.000 0.904 214 Q HN 0.746 nan 8.270 nan 0.000 0.422 215 I N -0.889 119.702 120.570 0.033 0.000 2.584 215 I HA -0.198 3.972 4.170 -0.000 0.000 0.255 215 I C 2.160 178.303 176.117 0.044 0.000 1.145 215 I CA 0.467 61.788 61.300 0.036 0.000 1.462 215 I CB -0.030 37.983 38.000 0.022 0.000 1.102 215 I HN 0.194 nan 8.210 nan 0.000 0.433 216 Q N 1.116 120.940 119.800 0.040 0.000 2.030 216 Q HA -0.219 4.120 4.340 -0.000 0.000 0.204 216 Q C 2.177 178.214 176.000 0.061 0.000 0.986 216 Q CA 2.096 57.926 55.803 0.046 0.000 0.843 216 Q CB -0.394 28.366 28.738 0.036 0.000 0.904 216 Q HN 0.550 nan 8.270 nan 0.000 0.420 217 L N -0.891 120.365 121.223 0.056 0.000 2.042 217 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 217 L C 2.169 179.093 176.870 0.091 0.000 1.076 217 L CA 1.936 56.813 54.840 0.063 0.000 0.749 217 L CB -1.368 40.718 42.059 0.045 0.000 0.893 217 L HN 0.323 nan 8.230 nan 0.000 0.432 218 L N -0.423 120.858 121.223 0.096 0.000 2.042 218 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 218 L C 2.563 179.557 176.870 0.207 0.000 1.076 218 L CA 1.760 56.686 54.840 0.145 0.000 0.749 218 L CB -0.356 41.778 42.059 0.125 0.000 0.893 218 L HN 0.434 nan 8.230 nan 0.000 0.432 219 E N -0.516 119.774 120.200 0.151 0.000 2.150 219 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 219 E C 1.984 178.725 176.600 0.235 0.000 0.985 219 E CA 1.198 57.701 56.400 0.172 0.000 0.814 219 E CB -0.051 29.713 29.700 0.107 0.000 0.752 219 E HN 0.611 nan 8.360 nan 0.000 0.466 220 E N 0.405 120.705 120.200 0.168 0.000 2.031 220 E HA -0.153 4.196 4.350 -0.000 0.000 0.193 220 E C 2.198 178.894 176.600 0.161 0.000 0.994 220 E CA 1.185 57.672 56.400 0.144 0.000 0.800 220 E CB -0.182 29.574 29.700 0.094 0.000 0.752 220 E HN 0.258 nan 8.360 nan 0.000 0.447 221 G N 0.725 109.614 108.800 0.148 0.000 2.448 221 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 221 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 221 G C 1.251 176.219 174.900 0.114 0.000 1.127 221 G CA 0.360 45.521 45.100 0.102 0.000 0.766 221 G HN 0.409 nan 8.290 nan 0.000 0.552 222 W N 1.165 122.467 121.300 0.005 0.000 2.363 222 W HA -0.101 4.558 4.660 -0.001 0.000 0.296 222 W C 1.865 178.406 176.519 0.037 0.000 1.212 222 W CA 1.725 59.048 57.345 -0.036 0.000 1.260 222 W CB -0.097 29.322 29.460 -0.068 0.000 1.131 222 W HN 0.370 nan 8.180 nan 0.000 0.530 223 D N -0.394 120.218 120.400 0.353 0.000 2.149 223 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 223 D C 2.041 178.415 176.300 0.122 0.000 0.972 223 D CA 1.316 55.484 54.000 0.280 0.000 0.835 223 D CB 0.004 40.952 40.800 0.246 0.000 0.966 223 D HN -0.034 nan 8.370 nan 0.000 0.476 224 Q N 0.228 120.072 119.800 0.074 0.000 1.956 224 Q HA -0.155 4.184 4.340 -0.000 0.000 0.208 224 Q C 2.238 178.218 176.000 -0.033 0.000 0.998 224 Q CA 1.880 57.692 55.803 0.016 0.000 0.855 224 Q CB -0.050 28.688 28.738 0.001 0.000 0.928 224 Q HN 0.167 nan 8.270 nan 0.000 0.418 225 R N 0.051 120.492 120.500 -0.098 0.000 2.096 225 R HA 0.037 4.376 4.340 -0.000 0.000 0.235 225 R C 0.418 176.624 176.300 -0.156 0.000 1.127 225 R CA 0.746 56.748 56.100 -0.163 0.000 0.968 225 R CB -0.494 29.640 30.300 -0.277 0.000 0.861 225 R HN 0.202 nan 8.270 nan 0.000 0.440 226 A N 1.946 124.688 122.820 -0.130 0.000 2.515 226 A HA 0.120 4.440 4.320 -0.000 0.000 0.263 226 A C -1.702 175.883 177.584 0.002 0.000 1.096 226 A CA -1.025 50.980 52.037 -0.055 0.000 0.769 226 A CB 0.136 19.194 19.000 0.097 0.000 1.040 226 A HN 0.035 nan 8.150 nan 0.000 0.505 227 P HA -0.161 nan 4.420 nan 0.000 0.215 227 P C 0.872 178.186 177.300 0.024 0.000 1.153 227 P CA 1.335 64.428 63.100 -0.011 0.000 0.853 227 P CB -0.024 31.657 31.700 -0.033 0.000 0.788 228 I N -5.349 115.255 120.570 0.056 0.000 3.884 228 I HA 0.466 4.636 4.170 -0.000 0.000 0.330 228 I C 0.851 177.033 176.117 0.108 0.000 1.451 228 I CA -0.401 60.942 61.300 0.071 0.000 1.165 228 I CB -0.776 37.270 38.000 0.077 0.000 1.097 228 I HN -0.056 nan 8.210 nan 0.000 0.404 229 G N 1.496 110.372 108.800 0.126 0.000 2.752 229 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.234 229 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.234 229 G C -1.106 174.007 174.900 0.355 0.000 1.367 229 G CA -0.028 45.180 45.100 0.180 0.000 0.879 229 G HN 0.574 nan 8.290 nan 0.000 0.563 230 W N 0.871 122.234 121.300 0.104 0.000 3.326 230 W HA 0.515 5.175 4.660 -0.001 0.000 0.333 230 W C -1.148 175.423 176.519 0.087 0.000 1.108 230 W CA -0.768 56.663 57.345 0.144 0.000 1.245 230 W CB 1.849 31.492 29.460 0.305 0.000 1.331 230 W HN 0.643 nan 8.180 nan 0.000 0.464 231 N N 5.870 124.113 118.700 -0.762 0.000 2.707 231 N HA 0.119 4.859 4.740 -0.000 0.000 0.235 231 N C 1.128 176.192 175.510 -0.743 0.000 1.028 231 N CA -0.289 52.428 53.050 -0.554 0.000 0.906 231 N CB 0.661 38.931 38.487 -0.361 0.000 1.131 231 N HN 0.553 nan 8.380 nan 0.000 0.509 232 M N 1.368 120.659 119.600 -0.515 0.000 2.539 232 M HA -0.008 4.472 4.480 -0.000 0.000 0.261 232 M C 0.370 176.567 176.300 -0.172 0.000 1.069 232 M CA 1.197 56.336 55.300 -0.268 0.000 1.081 232 M CB -0.017 32.586 32.600 0.005 0.000 1.412 232 M HN 0.066 nan 8.290 nan 0.000 0.482 233 K N 0.032 120.325 120.400 -0.179 0.000 2.493 233 K HA 0.264 4.584 4.320 -0.000 0.000 0.207 233 K C -0.949 175.559 176.600 -0.153 0.000 1.033 233 K CA 0.002 56.216 56.287 -0.121 0.000 1.161 233 K CB -0.068 32.383 32.500 -0.082 0.000 0.873 233 K HN 0.272 nan 8.250 nan 0.000 0.491 234 D N 0.117 120.380 120.400 -0.228 0.000 2.763 234 D HA 0.348 4.988 4.640 -0.000 0.000 0.235 234 D C -0.279 175.848 176.300 -0.289 0.000 1.334 234 D CA -0.453 53.396 54.000 -0.251 0.000 0.950 234 D CB 1.771 42.430 40.800 -0.234 0.000 1.433 234 D HN 0.020 nan 8.370 nan 0.000 0.580 235 A N 2.544 125.169 122.820 -0.326 0.000 2.238 235 A HA 0.101 4.420 4.320 -0.000 0.000 0.210 235 A C 1.777 179.246 177.584 -0.191 0.000 1.179 235 A CA 0.544 52.435 52.037 -0.243 0.000 0.827 235 A CB -0.159 18.709 19.000 -0.221 0.000 0.856 235 A HN 0.585 nan 8.150 nan 0.000 0.488 236 T N 1.712 116.130 114.554 -0.226 0.000 2.721 236 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 236 T C -0.360 174.317 174.700 -0.039 0.000 1.038 236 T CA 2.105 64.141 62.100 -0.105 0.000 1.145 236 T CB -0.999 67.815 68.868 -0.090 0.000 0.858 236 T HN 0.421 nan 8.240 nan 0.000 0.459 237 P HA 0.023 nan 4.420 nan 0.000 0.217 237 P C 1.596 178.943 177.300 0.078 0.000 1.150 237 P CA 0.497 63.605 63.100 0.015 0.000 0.832 237 P CB -0.131 31.565 31.700 -0.007 0.000 0.787 238 V N -0.060 119.909 119.914 0.091 0.000 2.453 238 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 238 V C 2.415 178.570 176.094 0.102 0.000 1.048 238 V CA 2.024 64.403 62.300 0.131 0.000 1.049 238 V CB -1.679 30.240 31.823 0.160 0.000 0.672 238 V HN 0.084 nan 8.190 nan 0.000 0.457 239 A N -0.043 122.829 122.820 0.086 0.000 1.873 239 A HA -0.215 4.104 4.320 -0.000 0.000 0.215 239 A C 2.300 179.929 177.584 0.074 0.000 1.186 239 A CA 1.881 53.973 52.037 0.092 0.000 0.616 239 A CB -0.431 18.635 19.000 0.109 0.000 0.823 239 A HN 0.498 nan 8.150 nan 0.000 0.442 240 K N -0.894 119.543 120.400 0.062 0.000 2.044 240 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 240 K C 2.152 178.792 176.600 0.068 0.000 1.049 240 K CA 1.925 58.245 56.287 0.057 0.000 0.927 240 K CB -0.469 32.059 32.500 0.045 0.000 0.713 240 K HN 0.474 nan 8.250 nan 0.000 0.443 241 T N 0.870 115.471 114.554 0.078 0.000 2.720 241 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 241 T C 1.920 176.667 174.700 0.077 0.000 1.037 241 T CA 1.258 63.408 62.100 0.083 0.000 1.144 241 T CB -0.146 68.779 68.868 0.096 0.000 0.864 241 T HN -0.039 nan 8.240 nan 0.000 0.444 242 V N 0.720 120.679 119.914 0.076 0.000 2.490 242 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 242 V C 2.711 178.847 176.094 0.069 0.000 1.061 242 V CA 1.239 63.581 62.300 0.070 0.000 1.064 242 V CB -0.678 31.188 31.823 0.071 0.000 0.670 242 V HN 0.625 nan 8.190 nan 0.000 0.461 243 C N 0.004 119.346 119.300 0.070 0.000 2.457 243 C HA 0.015 4.474 4.460 -0.000 0.000 0.278 243 C C 3.047 178.092 174.990 0.090 0.000 1.309 243 C CA 0.554 59.615 59.018 0.071 0.000 1.735 243 C CB -1.228 26.550 27.740 0.063 0.000 1.992 243 C HN 0.624 nan 8.230 nan 0.000 0.493 244 A N 0.192 123.071 122.820 0.097 0.000 1.902 244 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 244 A C 1.984 179.646 177.584 0.130 0.000 1.181 244 A CA 1.391 53.505 52.037 0.129 0.000 0.623 244 A CB -0.600 18.466 19.000 0.111 0.000 0.818 244 A HN 0.444 nan 8.150 nan 0.000 0.443 245 L N -0.523 120.757 121.223 0.096 0.000 2.201 245 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 245 L C 1.940 178.850 176.870 0.067 0.000 1.105 245 L CA 1.305 56.192 54.840 0.078 0.000 0.775 245 L CB -0.551 41.546 42.059 0.064 0.000 0.913 245 L HN 0.396 nan 8.230 nan 0.000 0.440 246 L N -1.460 119.805 121.223 0.070 0.000 2.591 246 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 246 L C 1.269 178.169 176.870 0.050 0.000 1.133 246 L CA 0.058 54.931 54.840 0.054 0.000 0.880 246 L CB -0.371 41.720 42.059 0.053 0.000 1.033 246 L HN 0.280 nan 8.230 nan 0.000 0.450 247 S N -2.381 113.365 115.700 0.078 0.000 2.719 247 S HA 0.209 4.679 4.470 -0.000 0.000 0.285 247 S C 0.495 175.069 174.600 -0.043 0.000 1.137 247 S CA -0.784 57.459 58.200 0.072 0.000 1.012 247 S CB 0.955 64.294 63.200 0.232 0.000 1.134 247 S HN 0.019 nan 8.310 nan 0.000 0.544 248 D N -0.581 119.670 120.400 -0.248 0.000 2.336 248 D HA 0.077 4.717 4.640 -0.000 0.000 0.229 248 D C 0.320 176.174 176.300 -0.743 0.000 1.061 248 D CA 0.380 54.072 54.000 -0.514 0.000 0.875 248 D CB -0.247 40.153 40.800 -0.667 0.000 0.904 248 D HN 0.660 nan 8.370 nan 0.000 0.525 249 W N -0.088 121.223 121.300 0.019 0.000 3.139 249 W HA 0.211 4.871 4.660 -0.000 0.000 0.260 249 W C 0.589 177.121 176.519 0.021 0.000 1.312 249 W CA -0.252 57.105 57.345 0.020 0.000 1.606 249 W CB 0.313 29.785 29.460 0.020 0.000 1.118 249 W HN -0.153 nan 8.180 nan 0.000 0.675 250 L N 1.803 123.096 121.223 0.116 0.000 2.913 250 L HA 0.255 4.595 4.340 -0.000 0.000 0.283 250 L C -1.398 175.488 176.870 0.026 0.000 1.336 250 L CA -0.901 53.990 54.840 0.086 0.000 0.815 250 L CB 0.680 42.795 42.059 0.094 0.000 1.188 250 L HN -0.270 nan 8.230 nan 0.000 0.551 251 P HA -0.078 nan 4.420 nan 0.000 0.236 251 P C 0.857 178.150 177.300 -0.011 0.000 1.172 251 P CA 0.770 63.848 63.100 -0.037 0.000 0.759 251 P CB 0.505 32.157 31.700 -0.082 0.000 0.843 252 A N -1.155 121.670 122.820 0.008 0.000 2.508 252 A HA 0.206 4.526 4.320 -0.000 0.000 0.257 252 A C 0.862 178.457 177.584 0.018 0.000 1.226 252 A CA 0.057 52.101 52.037 0.011 0.000 0.947 252 A CB -0.174 18.834 19.000 0.013 0.000 1.079 252 A HN 0.172 nan 8.150 nan 0.000 0.531 253 T N 0.615 115.184 114.554 0.024 0.000 2.744 253 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 253 T C -0.613 174.100 174.700 0.022 0.000 0.957 253 T CA 0.186 62.302 62.100 0.027 0.000 1.002 253 T CB 0.406 69.296 68.868 0.036 0.000 0.919 253 T HN 0.113 nan 8.240 nan 0.000 0.468 254 T N 3.055 117.620 114.554 0.018 0.000 2.916 254 T HA 0.594 4.944 4.350 -0.000 0.000 0.305 254 T C 0.808 175.515 174.700 0.013 0.000 1.119 254 T CA 0.143 62.254 62.100 0.018 0.000 1.008 254 T CB 1.398 70.274 68.868 0.013 0.000 1.129 254 T HN 1.075 nan 8.240 nan 0.000 0.480 255 G N 2.304 111.117 108.800 0.022 0.000 2.203 255 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.263 255 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.263 255 G C -0.123 174.782 174.900 0.008 0.000 1.012 255 G CA 0.423 45.534 45.100 0.017 0.000 0.749 255 G HN 0.683 nan 8.290 nan 0.000 0.512 256 D N -0.742 119.661 120.400 0.005 0.000 2.442 256 D HA 0.742 5.382 4.640 -0.000 0.000 0.254 256 D C 0.491 176.761 176.300 -0.050 0.000 1.069 256 D CA -0.490 53.505 54.000 -0.008 0.000 1.017 256 D CB 1.131 41.936 40.800 0.008 0.000 1.172 256 D HN 0.141 nan 8.370 nan 0.000 0.561 257 I N 1.588 122.103 120.570 -0.092 0.000 2.499 257 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 257 I C -0.846 175.106 176.117 -0.275 0.000 1.048 257 I CA -0.743 60.404 61.300 -0.255 0.000 1.062 257 I CB 1.886 39.648 38.000 -0.396 0.000 1.238 257 I HN 0.106 nan 8.210 nan 0.000 0.426 258 I N 6.923 127.341 120.570 -0.253 0.000 2.354 258 I HA 0.265 4.434 4.170 -0.000 0.000 0.286 258 I C -0.581 175.444 176.117 -0.154 0.000 1.007 258 I CA -0.416 60.825 61.300 -0.098 0.000 1.167 258 I CB 0.534 38.533 38.000 -0.001 0.000 1.320 258 I HN 0.238 nan 8.210 nan 0.000 0.458 259 Y N 4.764 125.052 120.300 -0.019 0.000 2.442 259 Y HA 0.469 5.019 4.550 -0.000 0.000 0.330 259 Y C 0.881 176.808 175.900 0.045 0.000 1.129 259 Y CA -0.485 57.587 58.100 -0.047 0.000 1.365 259 Y CB 0.767 39.122 38.460 -0.176 0.000 1.233 259 Y HN 0.629 nan 8.280 nan 0.000 0.529 260 A N 2.815 125.743 122.820 0.179 0.000 3.297 260 A HA 0.287 4.607 4.320 -0.000 0.000 0.304 260 A C -0.392 177.324 177.584 0.219 0.000 0.963 260 A CA -0.565 51.600 52.037 0.214 0.000 0.935 260 A CB -0.440 18.680 19.000 0.200 0.000 1.093 260 A HN 0.740 nan 8.150 nan 0.000 0.480 261 D N -0.711 119.753 120.400 0.107 0.000 2.804 261 D HA 0.280 4.920 4.640 -0.000 0.000 0.308 261 D C 0.917 177.202 176.300 -0.025 0.000 1.371 261 D CA 0.216 54.046 54.000 -0.285 0.000 0.823 261 D CB -0.324 40.452 40.800 -0.041 0.000 1.126 261 D HN 0.904 nan 8.370 nan 0.000 0.467 262 G N 0.355 109.331 108.800 0.294 0.000 2.180 262 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.263 262 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.263 262 G C 1.245 176.193 174.900 0.081 0.000 0.989 262 G CA 0.561 45.830 45.100 0.281 0.000 0.692 262 G HN 1.468 nan 8.290 nan 0.000 0.526 263 G N -1.273 107.549 108.800 0.037 0.000 2.153 263 G HA2 0.064 4.024 3.960 -0.000 0.000 0.252 263 G HA3 0.064 4.024 3.960 -0.000 0.000 0.252 263 G C 1.562 176.300 174.900 -0.271 0.000 0.994 263 G CA 1.304 46.341 45.100 -0.106 0.000 0.698 263 G HN 2.093 nan 8.290 nan 0.000 0.521 264 A N 0.225 122.861 122.820 -0.307 0.000 2.024 264 A HA 0.045 4.365 4.320 -0.000 0.000 0.220 264 A C 1.785 179.012 177.584 -0.595 0.000 1.164 264 A CA 2.271 53.971 52.037 -0.563 0.000 0.643 264 A CB -0.641 17.676 19.000 -1.140 0.000 0.806 264 A HN 1.653 nan 8.150 nan 0.000 0.451 265 H N -1.207 117.527 119.070 -0.560 0.000 2.555 265 H HA 0.052 4.608 4.556 -0.000 0.000 0.269 265 H C 1.524 176.618 175.328 -0.390 0.000 0.988 265 H CA 1.611 57.358 56.048 -0.501 0.000 1.178 265 H CB -0.465 29.008 29.762 -0.481 0.000 1.373 265 H HN 0.407 nan 8.280 nan 0.000 0.588 266 T N -3.280 110.796 114.554 -0.796 0.000 3.037 266 T HA 0.091 4.441 4.350 -0.000 0.000 0.251 266 T C 0.723 175.208 174.700 -0.359 0.000 1.079 266 T CA -0.419 61.312 62.100 -0.615 0.000 1.067 266 T CB 0.191 68.696 68.868 -0.604 0.000 0.948 266 T HN 0.175 nan 8.240 nan 0.000 0.496 267 Q N 0.516 120.118 119.800 -0.331 0.000 2.222 267 Q HA 0.512 4.851 4.340 -0.000 0.000 0.252 267 Q C 0.499 176.365 176.000 -0.223 0.000 0.926 267 Q CA -0.597 55.063 55.803 -0.239 0.000 0.899 267 Q CB 2.234 30.844 28.738 -0.214 0.000 1.250 267 Q HN 0.142 nan 8.270 nan 0.000 0.441 268 L N 0.913 122.035 121.223 -0.168 0.000 2.221 268 L HA 0.161 4.501 4.340 -0.000 0.000 0.202 268 L C 0.033 176.824 176.870 -0.131 0.000 1.074 268 L CA 1.335 56.088 54.840 -0.145 0.000 0.795 268 L CB 0.446 42.438 42.059 -0.111 0.000 0.960 268 L HN 0.398 nan 8.230 nan 0.000 0.458 269 L N 0.000 121.154 121.223 -0.115 0.000 2.949 269 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 269 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 269 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502