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 2a6h_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 L N -1.256 119.960 121.223 -0.012 0.000 2.588 2 L HA 0.588 4.928 4.340 -0.000 0.000 0.194 2 L C 0.907 177.769 176.870 -0.012 0.000 1.070 2 L CA 0.619 55.453 54.840 -0.011 0.000 0.852 2 L CB -1.022 41.031 42.059 -0.009 0.000 1.199 2 L HN 0.581 nan 8.230 nan 0.000 0.486 3 D N 0.712 121.104 120.400 -0.014 0.000 2.306 3 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 3 D C 2.021 178.309 176.300 -0.019 0.000 1.105 3 D CA 1.579 55.571 54.000 -0.015 0.000 0.950 3 D CB -0.109 40.683 40.800 -0.014 0.000 1.036 3 D HN 0.210 nan 8.370 nan 0.000 0.428 4 S N -0.107 115.580 115.700 -0.022 0.000 2.406 4 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 4 S C 1.761 176.341 174.600 -0.034 0.000 1.030 4 S CA 0.766 58.948 58.200 -0.029 0.000 0.958 4 S CB 0.270 63.451 63.200 -0.031 0.000 0.811 4 S HN 0.032 nan 8.310 nan 0.000 0.489 5 K N 1.328 121.710 120.400 -0.030 0.000 2.186 5 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 5 K C 1.831 178.415 176.600 -0.026 0.000 1.052 5 K CA 0.439 56.707 56.287 -0.032 0.000 0.965 5 K CB -0.353 32.129 32.500 -0.029 0.000 0.746 5 K HN 0.199 nan 8.250 nan 0.000 0.457 6 L N 1.256 122.467 121.223 -0.020 0.000 2.093 6 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 6 L C 0.656 177.517 176.870 -0.015 0.000 1.085 6 L CA 1.578 56.409 54.840 -0.015 0.000 0.755 6 L CB -0.429 41.623 42.059 -0.012 0.000 0.904 6 L HN -0.045 nan 8.230 nan 0.000 0.435 7 K N 1.381 121.770 120.400 -0.019 0.000 2.054 7 K HA 0.301 4.621 4.320 -0.000 0.000 0.242 7 K C -0.822 175.762 176.600 -0.027 0.000 1.157 7 K CA 0.411 56.686 56.287 -0.020 0.000 1.079 7 K CB -0.598 31.888 32.500 -0.023 0.000 1.331 7 K HN 0.369 nan 8.250 nan 0.000 0.317 8 A N 4.416 127.225 122.820 -0.019 0.000 2.469 8 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 8 A C -2.653 174.930 177.584 -0.002 0.000 1.098 8 A CA -1.693 50.332 52.037 -0.021 0.000 0.737 8 A CB 1.045 20.032 19.000 -0.021 0.000 1.312 8 A HN 0.382 nan 8.150 nan 0.000 0.414 9 P HA 0.107 nan 4.420 nan 0.000 0.253 9 P C -0.524 176.825 177.300 0.082 0.000 1.170 9 P CA 0.368 63.492 63.100 0.041 0.000 0.806 9 P CB 0.075 31.799 31.700 0.039 0.000 0.775 10 V N 6.248 126.207 119.914 0.074 0.000 2.381 10 V HA 0.004 4.124 4.120 -0.000 0.000 0.257 10 V C 0.459 176.636 176.094 0.138 0.000 1.057 10 V CA -0.057 62.294 62.300 0.085 0.000 1.013 10 V CB -1.126 30.720 31.823 0.039 0.000 1.069 10 V HN 0.386 nan 8.190 nan 0.000 0.484 11 F N 6.091 126.043 119.950 0.002 0.000 2.462 11 F HA 0.409 4.936 4.527 -0.000 0.000 0.360 11 F C 0.927 176.744 175.800 0.029 0.000 1.134 11 F CA -0.372 57.638 58.000 0.017 0.000 1.148 11 F CB 0.536 39.539 39.000 0.005 0.000 1.147 11 F HN 0.569 nan 8.300 nan 0.000 0.550 12 T N 3.504 117.855 114.554 -0.338 0.000 2.855 12 T HA 0.808 5.158 4.350 -0.000 0.000 0.281 12 T C -0.796 173.664 174.700 -0.401 0.000 1.007 12 T CA -0.794 61.149 62.100 -0.263 0.000 1.009 12 T CB 1.635 70.412 68.868 -0.151 0.000 0.983 12 T HN 0.290 nan 8.240 nan 0.000 0.455 13 V N 2.438 122.201 119.914 -0.252 0.000 2.823 13 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 13 V C -0.222 175.734 176.094 -0.230 0.000 1.072 13 V CA -1.122 61.044 62.300 -0.224 0.000 0.937 13 V CB 2.140 33.946 31.823 -0.028 0.000 1.013 13 V HN 0.923 nan 8.190 nan 0.000 0.430 14 R N 1.229 121.514 120.500 -0.358 0.000 2.507 14 R HA 0.605 4.945 4.340 -0.000 0.000 0.298 14 R C -1.132 174.895 176.300 -0.455 0.000 1.087 14 R CA -0.258 55.631 56.100 -0.352 0.000 0.917 14 R CB 1.959 32.038 30.300 -0.368 0.000 1.173 14 R HN 0.775 nan 8.270 nan 0.000 0.472 15 T N 1.848 116.220 114.554 -0.304 0.000 2.879 15 T HA 0.289 4.639 4.350 -0.000 0.000 0.290 15 T C -1.200 173.397 174.700 -0.172 0.000 0.993 15 T CA -0.562 61.368 62.100 -0.284 0.000 0.975 15 T CB 1.274 70.040 68.868 -0.170 0.000 0.981 15 T HN 0.279 nan 8.240 nan 0.000 0.439 16 Q N 2.800 122.505 119.800 -0.159 0.000 2.341 16 Q HA 0.556 4.895 4.340 -0.000 0.000 0.268 16 Q C 0.721 176.713 176.000 -0.013 0.000 1.013 16 Q CA 0.064 55.827 55.803 -0.068 0.000 0.798 16 Q CB 1.398 30.106 28.738 -0.050 0.000 1.253 16 Q HN 1.239 nan 8.270 nan 0.000 0.457 17 G N 2.686 111.486 108.800 0.001 0.000 2.645 17 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.246 17 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.246 17 G C 0.128 175.046 174.900 0.030 0.000 1.322 17 G CA 0.003 45.118 45.100 0.025 0.000 0.898 17 G HN 0.678 nan 8.290 nan 0.000 0.573 18 R N -0.061 120.467 120.500 0.048 0.000 2.397 18 R HA 0.307 4.647 4.340 -0.000 0.000 0.241 18 R C 1.870 178.219 176.300 0.081 0.000 0.914 18 R CA 0.696 56.831 56.100 0.057 0.000 1.071 18 R CB 0.464 30.795 30.300 0.051 0.000 1.116 18 R HN 0.480 nan 8.270 nan 0.000 0.524 19 E N 0.051 120.309 120.200 0.097 0.000 2.079 19 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 19 E C -0.378 176.299 176.600 0.128 0.000 0.961 19 E CA 0.775 57.263 56.400 0.146 0.000 0.823 19 E CB 0.264 30.074 29.700 0.183 0.000 0.789 19 E HN 0.188 nan 8.360 nan 0.000 0.459 20 Y N -0.593 119.620 120.300 -0.145 0.000 2.387 20 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 20 Y C -0.402 175.271 175.900 -0.377 0.000 1.067 20 Y CA -0.836 57.006 58.100 -0.430 0.000 1.114 20 Y CB 1.658 39.842 38.460 -0.461 0.000 1.208 20 Y HN 0.035 nan 8.280 nan 0.000 0.458 21 G N 5.583 114.131 108.800 -0.419 0.000 2.513 21 G HA2 0.218 4.178 3.960 -0.000 0.000 0.282 21 G HA3 0.218 4.178 3.960 -0.000 0.000 0.282 21 G C -1.832 172.269 174.900 -1.331 0.000 1.397 21 G CA -0.687 43.931 45.100 -0.805 0.000 1.291 21 G HN 0.626 nan 8.290 nan 0.000 0.596 22 E N 0.913 120.320 120.200 -1.322 0.000 2.319 22 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 22 E C -1.141 174.731 176.600 -1.213 0.000 1.050 22 E CA -0.343 55.429 56.400 -1.047 0.000 0.878 22 E CB 1.784 31.055 29.700 -0.716 0.000 1.066 22 E HN 0.318 nan 8.360 nan 0.000 0.406 23 F N 0.530 120.347 119.950 -0.223 0.000 2.617 23 F HA 0.259 4.786 4.527 -0.000 0.000 0.325 23 F C -0.445 175.203 175.800 -0.254 0.000 1.179 23 F CA -0.885 56.931 58.000 -0.307 0.000 0.965 23 F CB 1.231 40.107 39.000 -0.207 0.000 1.232 23 F HN 0.066 nan 8.300 nan 0.000 0.461 24 V N 4.306 124.117 119.914 -0.171 0.000 2.630 24 V HA 0.668 4.788 4.120 -0.000 0.000 0.305 24 V C -0.847 175.193 176.094 -0.090 0.000 1.046 24 V CA -0.851 61.394 62.300 -0.092 0.000 0.934 24 V CB 2.251 34.019 31.823 -0.093 0.000 1.003 24 V HN 0.632 nan 8.190 nan 0.000 0.451 25 L N 4.677 125.917 121.223 0.029 0.000 2.596 25 L HA 0.693 5.033 4.340 -0.000 0.000 0.265 25 L C -0.914 176.001 176.870 0.076 0.000 0.962 25 L CA 0.116 55.017 54.840 0.101 0.000 0.891 25 L CB 1.360 43.559 42.059 0.233 0.000 1.248 25 L HN 0.879 nan 8.230 nan 0.000 0.410 26 E N 4.620 124.852 120.200 0.053 0.000 2.412 26 E HA 0.654 5.004 4.350 -0.000 0.000 0.279 26 E C -3.211 173.402 176.600 0.022 0.000 0.984 26 E CA -2.057 54.364 56.400 0.035 0.000 0.788 26 E CB 1.965 31.682 29.700 0.028 0.000 1.277 26 E HN 0.232 nan 8.360 nan 0.000 0.455 27 P HA 0.529 nan 4.420 nan 0.000 0.281 27 P C -0.633 176.657 177.300 -0.017 0.000 1.264 27 P CA -0.604 62.497 63.100 0.002 0.000 0.824 27 P CB 0.787 32.483 31.700 -0.006 0.000 1.092 28 L N -0.045 121.171 121.223 -0.012 0.000 2.371 28 L HA 0.445 4.785 4.340 -0.000 0.000 0.262 28 L C 0.904 177.747 176.870 -0.045 0.000 1.006 28 L CA -1.065 53.744 54.840 -0.052 0.000 0.818 28 L CB 1.760 43.839 42.059 0.033 0.000 1.354 28 L HN 0.305 nan 8.230 nan 0.000 0.415 29 E N 0.969 121.069 120.200 -0.166 0.000 4.521 29 E HA 0.037 4.387 4.350 -0.000 0.000 0.562 29 E C -0.149 176.558 176.600 0.178 0.000 1.127 29 E CA 0.050 56.425 56.400 -0.042 0.000 3.733 29 E CB 0.289 29.889 29.700 -0.168 0.000 1.950 29 E HN 0.347 nan 8.360 nan 0.000 0.434 30 R N -0.664 120.004 120.500 0.279 0.000 2.221 30 R HA 0.318 4.658 4.340 -0.000 0.000 0.327 30 R C 0.100 176.547 176.300 0.245 0.000 1.033 30 R CA 0.811 57.044 56.100 0.222 0.000 0.887 30 R CB 0.320 30.704 30.300 0.140 0.000 1.057 30 R HN 0.577 nan 8.270 nan 0.000 0.455 31 G N 3.922 112.810 108.800 0.146 0.000 2.366 31 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.299 31 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.299 31 G C 0.011 174.891 174.900 -0.033 0.000 1.020 31 G CA 0.641 45.769 45.100 0.047 0.000 1.026 31 G HN 0.637 nan 8.290 nan 0.000 0.512 32 F N -0.177 119.771 119.950 -0.003 0.000 2.559 32 F HA 0.263 4.790 4.527 -0.000 0.000 0.286 32 F C 2.653 178.433 175.800 -0.033 0.000 1.108 32 F CA 1.141 59.130 58.000 -0.019 0.000 1.436 32 F CB -0.222 38.769 39.000 -0.015 0.000 1.130 32 F HN 0.256 nan 8.300 nan 0.000 0.584 33 G N 0.168 109.067 108.800 0.166 0.000 2.469 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 33 G C 1.748 176.622 174.900 -0.044 0.000 1.150 33 G CA 1.541 46.688 45.100 0.078 0.000 0.763 33 G HN 0.230 nan 8.290 nan 0.000 0.561 34 V N 0.870 120.766 119.914 -0.031 0.000 2.307 34 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 34 V C 3.131 179.110 176.094 -0.193 0.000 1.045 34 V CA 2.311 64.552 62.300 -0.099 0.000 1.024 34 V CB -1.027 30.802 31.823 0.010 0.000 0.651 34 V HN 0.401 nan 8.190 nan 0.000 0.449 35 T N 0.586 115.040 114.554 -0.167 0.000 2.849 35 T HA -0.118 4.232 4.350 -0.000 0.000 0.270 35 T C 1.687 176.294 174.700 -0.155 0.000 1.066 35 T CA 1.512 63.492 62.100 -0.200 0.000 1.130 35 T CB -0.192 68.464 68.868 -0.355 0.000 0.864 35 T HN 0.330 nan 8.240 nan 0.000 0.481 36 L N -0.133 121.011 121.223 -0.132 0.000 2.262 36 L HA 0.276 4.616 4.340 -0.000 0.000 0.197 36 L C 3.108 179.842 176.870 -0.227 0.000 1.073 36 L CA 0.855 55.628 54.840 -0.112 0.000 0.800 36 L CB -1.286 40.761 42.059 -0.020 0.000 0.987 36 L HN 0.262 nan 8.230 nan 0.000 0.470 37 G N 0.577 109.137 108.800 -0.400 0.000 2.476 37 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 37 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 37 G C 1.291 175.694 174.900 -0.829 0.000 1.164 37 G CA 1.429 46.091 45.100 -0.731 0.000 0.768 37 G HN 0.458 nan 8.290 nan 0.000 0.560 38 N N 0.751 118.965 118.700 -0.811 0.000 2.058 38 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 38 N C -0.263 175.190 175.510 -0.095 0.000 1.037 38 N CA 1.222 54.097 53.050 -0.293 0.000 0.848 38 N CB -0.159 38.259 38.487 -0.115 0.000 1.021 38 N HN 0.199 nan 8.380 nan 0.000 0.422 39 P HA -0.127 nan 4.420 nan 0.000 0.214 39 P C 1.394 178.672 177.300 -0.037 0.000 1.163 39 P CA 1.071 64.138 63.100 -0.055 0.000 0.883 39 P CB -0.065 31.598 31.700 -0.063 0.000 0.788 40 L N -0.868 120.323 121.223 -0.054 0.000 2.081 40 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 40 L C 2.803 179.693 176.870 0.033 0.000 1.080 40 L CA 1.687 56.515 54.840 -0.020 0.000 0.754 40 L CB -0.781 41.260 42.059 -0.029 0.000 0.893 40 L HN -0.014 nan 8.230 nan 0.000 0.433 41 R N 0.764 121.301 120.500 0.062 0.000 2.070 41 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 41 R C 2.469 178.835 176.300 0.111 0.000 1.137 41 R CA 1.502 57.691 56.100 0.150 0.000 0.945 41 R CB -0.149 30.320 30.300 0.281 0.000 0.845 41 R HN 0.251 nan 8.270 nan 0.000 0.430 42 R N 0.062 120.611 120.500 0.081 0.000 2.127 42 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 42 R C 2.237 178.563 176.300 0.043 0.000 1.134 42 R CA 1.334 57.471 56.100 0.061 0.000 0.975 42 R CB -0.178 30.146 30.300 0.040 0.000 0.865 42 R HN 0.306 nan 8.270 nan 0.000 0.447 43 I N 0.632 121.218 120.570 0.026 0.000 2.206 43 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 43 I C 2.268 178.410 176.117 0.041 0.000 1.078 43 I CA 1.159 62.466 61.300 0.012 0.000 1.367 43 I CB -0.992 36.998 38.000 -0.016 0.000 1.078 43 I HN 0.165 nan 8.210 nan 0.000 0.413 44 L N 0.232 121.489 121.223 0.058 0.000 2.211 44 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 44 L C 2.390 179.318 176.870 0.097 0.000 1.092 44 L CA 1.327 56.216 54.840 0.082 0.000 0.767 44 L CB -0.391 41.734 42.059 0.110 0.000 0.894 44 L HN 0.258 nan 8.230 nan 0.000 0.437 45 L N -3.085 118.195 121.223 0.095 0.000 2.316 45 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 45 L C 2.465 179.398 176.870 0.105 0.000 1.070 45 L CA 0.473 55.376 54.840 0.104 0.000 0.820 45 L CB -0.244 41.875 42.059 0.100 0.000 0.992 45 L HN 0.008 nan 8.230 nan 0.000 0.466 46 S N -0.742 115.009 115.700 0.085 0.000 2.427 46 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 46 S C 2.077 176.716 174.600 0.064 0.000 1.047 46 S CA 1.090 59.339 58.200 0.082 0.000 0.953 46 S CB 0.137 63.374 63.200 0.063 0.000 0.824 46 S HN 0.323 nan 8.310 nan 0.000 0.502 47 S N 1.412 117.139 115.700 0.046 0.000 2.388 47 S HA 0.269 4.739 4.470 -0.000 0.000 0.223 47 S C 0.742 175.363 174.600 0.035 0.000 1.034 47 S CA 0.093 58.312 58.200 0.032 0.000 0.963 47 S CB -0.359 62.850 63.200 0.016 0.000 0.827 47 S HN 0.457 nan 8.310 nan 0.000 0.481 48 I N 4.234 124.832 120.570 0.048 0.000 2.742 48 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 48 I C -2.576 173.571 176.117 0.049 0.000 1.186 48 I CA -1.330 59.999 61.300 0.047 0.000 1.417 48 I CB 0.062 38.098 38.000 0.060 0.000 1.377 48 I HN 0.037 nan 8.210 nan 0.000 0.556 49 P HA 0.363 nan 4.420 nan 0.000 0.282 49 P C 0.018 177.342 177.300 0.039 0.000 1.249 49 P CA -0.192 62.910 63.100 0.003 0.000 0.806 49 P CB 1.462 33.146 31.700 -0.026 0.000 0.984 50 G N 0.168 109.031 108.800 0.104 0.000 2.772 50 G HA2 0.658 4.618 3.960 -0.000 0.000 0.284 50 G HA3 0.658 4.618 3.960 -0.000 0.000 0.284 50 G C -1.457 173.641 174.900 0.330 0.000 1.217 50 G CA -0.442 44.748 45.100 0.151 0.000 0.831 50 G HN 0.605 nan 8.290 nan 0.000 0.523 51 T N -2.777 111.933 114.554 0.260 0.000 2.916 51 T HA 0.853 5.203 4.350 -0.000 0.000 0.298 51 T C -0.630 174.077 174.700 0.011 0.000 1.031 51 T CA 0.246 62.505 62.100 0.266 0.000 0.993 51 T CB 1.649 70.575 68.868 0.097 0.000 1.045 51 T HN 2.119 nan 8.240 nan 0.000 0.454 52 A N 2.410 125.106 122.820 -0.206 0.000 2.574 52 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 52 A C -0.572 176.843 177.584 -0.282 0.000 1.062 52 A CA -0.880 50.939 52.037 -0.362 0.000 0.686 52 A CB 1.593 20.180 19.000 -0.689 0.000 1.285 52 A HN 1.051 nan 8.150 nan 0.000 0.403 53 V N 2.250 122.055 119.914 -0.182 0.000 2.458 53 V HA 0.150 4.270 4.120 -0.000 0.000 0.287 53 V C 1.114 177.120 176.094 -0.147 0.000 1.009 53 V CA 1.270 63.501 62.300 -0.116 0.000 1.091 53 V CB 0.367 32.152 31.823 -0.064 0.000 0.960 53 V HN 0.991 nan 8.190 nan 0.000 0.476 54 T N 2.117 116.596 114.554 -0.124 0.000 3.014 54 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 54 T C 0.593 175.285 174.700 -0.014 0.000 1.060 54 T CA 0.620 62.614 62.100 -0.177 0.000 1.040 54 T CB 0.328 69.072 68.868 -0.207 0.000 0.971 54 T HN 0.620 nan 8.240 nan 0.000 0.497 55 S N 0.251 115.972 115.700 0.035 0.000 2.558 55 S HA 0.594 5.064 4.470 -0.000 0.000 0.277 55 S C -1.978 172.678 174.600 0.093 0.000 1.143 55 S CA -0.634 57.620 58.200 0.091 0.000 0.865 55 S CB 1.417 64.674 63.200 0.095 0.000 1.102 55 S HN -0.004 nan 8.310 nan 0.000 0.454 56 V N 3.690 123.673 119.914 0.116 0.000 2.925 56 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 56 V C -1.714 174.511 176.094 0.217 0.000 1.104 56 V CA -0.694 61.692 62.300 0.145 0.000 0.954 56 V CB 1.969 33.861 31.823 0.115 0.000 1.022 56 V HN 0.875 nan 8.190 nan 0.000 0.427 57 Y N 4.583 124.909 120.300 0.043 0.000 2.373 57 Y HA 0.595 5.145 4.550 -0.000 0.000 0.327 57 Y C -0.685 175.229 175.900 0.024 0.000 1.036 57 Y CA -1.332 56.783 58.100 0.026 0.000 1.265 57 Y CB 0.866 39.338 38.460 0.020 0.000 1.108 57 Y HN 0.470 nan 8.280 nan 0.000 0.471 58 I N 5.056 125.473 120.570 -0.255 0.000 2.474 58 I HA 0.130 4.300 4.170 -0.000 0.000 0.287 58 I C 1.271 177.004 176.117 -0.641 0.000 1.048 58 I CA 0.000 61.116 61.300 -0.308 0.000 1.383 58 I CB 1.313 39.224 38.000 -0.147 0.000 1.412 58 I HN 0.626 nan 8.210 nan 0.000 0.531 59 E N 3.467 123.362 120.200 -0.509 0.000 2.047 59 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 59 E C 1.242 177.647 176.600 -0.325 0.000 0.987 59 E CA 1.392 57.468 56.400 -0.540 0.000 0.799 59 E CB 0.047 29.588 29.700 -0.265 0.000 0.752 59 E HN 0.655 nan 8.360 nan 0.000 0.449 60 D N 0.281 120.567 120.400 -0.190 0.000 2.348 60 D HA -0.022 4.618 4.640 -0.000 0.000 0.211 60 D C 0.682 176.932 176.300 -0.083 0.000 0.998 60 D CA 0.044 53.982 54.000 -0.104 0.000 0.873 60 D CB 0.215 40.978 40.800 -0.061 0.000 0.925 60 D HN -0.102 nan 8.370 nan 0.000 0.524 61 V N 1.369 121.216 119.914 -0.111 0.000 2.583 61 V HA 0.046 4.166 4.120 -0.000 0.000 0.287 61 V C 1.172 177.231 176.094 -0.059 0.000 1.051 61 V CA -0.340 61.926 62.300 -0.056 0.000 1.010 61 V CB 1.587 33.388 31.823 -0.037 0.000 0.988 61 V HN -0.038 nan 8.190 nan 0.000 0.478 62 L N 3.606 124.784 121.223 -0.076 0.000 2.433 62 L HA 0.315 4.655 4.340 -0.000 0.000 0.200 62 L C 0.916 177.586 176.870 -0.334 0.000 1.059 62 L CA 0.886 55.582 54.840 -0.240 0.000 0.835 62 L CB -0.459 41.330 42.059 -0.449 0.000 1.076 62 L HN 0.638 nan 8.230 nan 0.000 0.481 63 H N -0.560 118.546 119.070 0.061 0.000 2.651 63 H HA 0.245 4.801 4.556 -0.000 0.000 0.353 63 H C 0.068 175.432 175.328 0.061 0.000 1.178 63 H CA -0.457 55.624 56.048 0.055 0.000 1.224 63 H CB 1.948 31.749 29.762 0.066 0.000 1.702 63 H HN 0.026 nan 8.280 nan 0.000 0.550 64 E N 1.565 121.855 120.200 0.149 0.000 2.268 64 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 64 E C 0.384 177.091 176.600 0.180 0.000 0.995 64 E CA 0.682 57.129 56.400 0.079 0.000 0.836 64 E CB 0.096 29.765 29.700 -0.051 0.000 0.763 64 E HN 0.541 nan 8.360 nan 0.000 0.491 65 F N 0.883 120.884 119.950 0.085 0.000 2.663 65 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 65 F C 0.294 176.121 175.800 0.045 0.000 1.143 65 F CA -0.994 57.034 58.000 0.046 0.000 1.387 65 F CB 0.570 39.580 39.000 0.018 0.000 1.019 65 F HN -0.068 nan 8.300 nan 0.000 0.523 66 S N -0.255 115.592 115.700 0.245 0.000 2.693 66 S HA 0.375 4.845 4.470 -0.000 0.000 0.276 66 S C 0.212 174.870 174.600 0.096 0.000 1.192 66 S CA -0.596 57.694 58.200 0.149 0.000 0.994 66 S CB 1.645 64.934 63.200 0.147 0.000 1.012 66 S HN 0.267 nan 8.310 nan 0.000 0.550 67 T N -0.996 113.592 114.554 0.056 0.000 2.841 67 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 67 T C -0.654 174.059 174.700 0.022 0.000 1.000 67 T CA -0.764 61.356 62.100 0.032 0.000 0.977 67 T CB 0.209 69.084 68.868 0.012 0.000 0.979 67 T HN 0.423 nan 8.240 nan 0.000 0.446 68 I N 3.773 124.352 120.570 0.014 0.000 2.336 68 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 68 I C -2.286 173.830 176.117 -0.001 0.000 0.991 68 I CA -2.708 58.594 61.300 0.003 0.000 1.227 68 I CB 1.552 39.549 38.000 -0.004 0.000 1.366 68 I HN 0.394 nan 8.210 nan 0.000 0.466 69 P HA 0.058 nan 4.420 nan 0.000 0.268 69 P C 0.893 178.188 177.300 -0.007 0.000 1.208 69 P CA 0.600 63.697 63.100 -0.005 0.000 0.777 69 P CB 0.637 32.334 31.700 -0.006 0.000 0.875 70 G N 0.531 109.327 108.800 -0.006 0.000 2.196 70 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.268 70 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.268 70 G C -0.046 174.851 174.900 -0.005 0.000 0.975 70 G CA 0.230 45.326 45.100 -0.006 0.000 0.648 70 G HN 0.514 nan 8.290 nan 0.000 0.538 71 V N 1.052 120.963 119.914 -0.004 0.000 2.349 71 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 71 V C 1.406 177.498 176.094 -0.004 0.000 1.014 71 V CA 0.067 62.366 62.300 -0.002 0.000 0.826 71 V CB 1.383 33.206 31.823 0.000 0.000 1.009 71 V HN 0.368 nan 8.190 nan 0.000 0.431 72 K N 3.223 123.618 120.400 -0.008 0.000 2.001 72 K HA -0.138 4.182 4.320 -0.000 0.000 0.214 72 K C 0.905 177.498 176.600 -0.012 0.000 1.050 72 K CA 1.479 57.757 56.287 -0.015 0.000 0.934 72 K CB 0.215 32.699 32.500 -0.026 0.000 0.718 72 K HN 0.782 nan 8.250 nan 0.000 0.443 73 E N 1.897 122.091 120.200 -0.009 0.000 2.418 73 E HA -0.060 4.290 4.350 -0.000 0.000 0.261 73 E C -0.222 176.386 176.600 0.014 0.000 1.070 73 E CA 0.062 56.462 56.400 0.001 0.000 0.931 73 E CB 0.348 30.053 29.700 0.007 0.000 0.954 73 E HN 0.347 nan 8.360 nan 0.000 0.439 74 D N 0.757 121.172 120.400 0.025 0.000 2.332 74 D HA 0.064 4.704 4.640 -0.000 0.000 0.252 74 D C 1.134 177.472 176.300 0.063 0.000 1.050 74 D CA -0.717 53.307 54.000 0.041 0.000 0.970 74 D CB 1.806 42.631 40.800 0.042 0.000 1.141 74 D HN 0.055 nan 8.370 nan 0.000 0.485 75 V N 2.440 122.401 119.914 0.079 0.000 2.317 75 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 75 V C 2.408 178.560 176.094 0.098 0.000 1.065 75 V CA 1.684 64.035 62.300 0.086 0.000 1.049 75 V CB -0.431 31.453 31.823 0.101 0.000 0.651 75 V HN 0.556 nan 8.190 nan 0.000 0.450 76 V N 0.462 120.457 119.914 0.134 0.000 2.515 76 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 76 V C 2.487 178.637 176.094 0.094 0.000 1.058 76 V CA 2.073 64.453 62.300 0.133 0.000 1.064 76 V CB -0.795 31.161 31.823 0.221 0.000 0.675 76 V HN 0.742 nan 8.190 nan 0.000 0.461 77 E N 1.301 121.549 120.200 0.079 0.000 2.107 77 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 77 E C 1.858 178.491 176.600 0.055 0.000 0.982 77 E CA 1.552 57.986 56.400 0.057 0.000 0.809 77 E CB -0.489 29.234 29.700 0.039 0.000 0.756 77 E HN 0.592 nan 8.360 nan 0.000 0.459 78 I N 1.512 122.118 120.570 0.061 0.000 2.163 78 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 78 I C 2.650 178.812 176.117 0.073 0.000 1.081 78 I CA 1.403 62.744 61.300 0.069 0.000 1.353 78 I CB -0.707 37.334 38.000 0.068 0.000 1.054 78 I HN 0.222 nan 8.210 nan 0.000 0.407 79 I N -0.735 119.877 120.570 0.070 0.000 2.423 79 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 79 I C 2.383 178.532 176.117 0.054 0.000 1.151 79 I CA 1.558 62.897 61.300 0.065 0.000 1.421 79 I CB -0.365 37.671 38.000 0.059 0.000 1.079 79 I HN 0.160 nan 8.210 nan 0.000 0.431 80 L N 1.509 122.764 121.223 0.055 0.000 2.044 80 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 80 L C 2.272 179.168 176.870 0.042 0.000 1.075 80 L CA 1.834 56.702 54.840 0.046 0.000 0.747 80 L CB -0.818 41.269 42.059 0.046 0.000 0.903 80 L HN 0.275 nan 8.230 nan 0.000 0.435 81 N N -1.195 117.536 118.700 0.052 0.000 2.289 81 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 81 N C 1.783 177.325 175.510 0.053 0.000 1.016 81 N CA 0.820 53.904 53.050 0.057 0.000 0.872 81 N CB -0.057 38.476 38.487 0.078 0.000 0.973 81 N HN 0.277 nan 8.380 nan 0.000 0.433 82 L N 0.290 121.545 121.223 0.053 0.000 2.156 82 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 82 L C 1.958 178.827 176.870 -0.002 0.000 1.095 82 L CA 0.885 55.746 54.840 0.034 0.000 0.770 82 L CB -0.180 41.910 42.059 0.051 0.000 0.914 82 L HN 0.140 nan 8.230 nan 0.000 0.439 83 K N -0.088 120.314 120.400 0.004 0.000 2.280 83 K HA -0.231 4.088 4.320 -0.000 0.000 0.202 83 K C 1.871 178.463 176.600 -0.014 0.000 1.047 83 K CA 1.150 57.429 56.287 -0.013 0.000 0.942 83 K CB -0.005 32.501 32.500 0.009 0.000 0.739 83 K HN 0.114 nan 8.250 nan 0.000 0.457 84 E N 1.213 121.413 120.200 0.000 0.000 2.285 84 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 84 E C 0.068 176.663 176.600 -0.007 0.000 0.997 84 E CA 0.132 56.534 56.400 0.003 0.000 0.845 84 E CB 0.034 29.745 29.700 0.018 0.000 0.782 84 E HN 0.056 nan 8.360 nan 0.000 0.491 85 L N 1.253 122.462 121.223 -0.023 0.000 2.462 85 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 85 L C -0.684 176.153 176.870 -0.055 0.000 1.166 85 L CA -0.068 54.742 54.840 -0.051 0.000 0.880 85 L CB 1.313 43.311 42.059 -0.101 0.000 1.142 85 L HN -0.067 nan 8.230 nan 0.000 0.473 86 V N 7.491 127.378 119.914 -0.045 0.000 2.378 86 V HA 0.646 4.766 4.120 -0.000 0.000 0.288 86 V C -0.311 175.757 176.094 -0.043 0.000 1.016 86 V CA -0.091 62.187 62.300 -0.036 0.000 0.840 86 V CB 1.627 33.440 31.823 -0.016 0.000 0.994 86 V HN 0.831 nan 8.190 nan 0.000 0.431 87 V N 4.512 124.403 119.914 -0.038 0.000 3.177 87 V HA 0.793 4.913 4.120 -0.000 0.000 0.319 87 V C -0.336 175.722 176.094 -0.061 0.000 1.125 87 V CA -1.033 61.255 62.300 -0.021 0.000 1.029 87 V CB 1.954 33.799 31.823 0.037 0.000 1.119 87 V HN 0.962 nan 8.190 nan 0.000 0.452 88 R N 1.327 121.799 120.500 -0.047 0.000 2.549 88 R HA 0.481 4.821 4.340 -0.000 0.000 0.291 88 R C -1.841 174.422 176.300 -0.061 0.000 1.164 88 R CA -0.417 55.582 56.100 -0.168 0.000 0.973 88 R CB 1.452 31.690 30.300 -0.102 0.000 1.210 88 R HN 0.814 nan 8.270 nan 0.000 0.422 89 F N 2.623 122.584 119.950 0.019 0.000 2.403 89 F HA 0.404 4.931 4.527 -0.000 0.000 0.326 89 F C 0.993 176.804 175.800 0.017 0.000 1.081 89 F CA -1.330 56.680 58.000 0.017 0.000 1.041 89 F CB 0.530 39.540 39.000 0.018 0.000 1.234 89 F HN 0.357 nan 8.300 nan 0.000 0.503 90 L N 1.420 122.768 121.223 0.208 0.000 2.416 90 L HA 0.339 4.679 4.340 -0.000 0.000 0.216 90 L C -0.551 176.394 176.870 0.124 0.000 1.098 90 L CA 0.749 55.656 54.840 0.111 0.000 0.840 90 L CB -0.660 41.447 42.059 0.080 0.000 0.981 90 L HN 0.887 nan 8.230 nan 0.000 0.462 91 N N -3.940 114.867 118.700 0.180 0.000 2.494 91 N HA 0.435 5.175 4.740 -0.000 0.000 0.270 91 N C -2.506 173.094 175.510 0.150 0.000 1.285 91 N CA -1.679 51.450 53.050 0.132 0.000 0.812 91 N CB 0.501 39.035 38.487 0.078 0.000 1.557 91 N HN -0.412 nan 8.380 nan 0.000 0.487 92 P HA -0.231 nan 4.420 nan 0.000 0.218 92 P C 0.768 178.088 177.300 0.033 0.000 1.154 92 P CA 1.735 64.882 63.100 0.079 0.000 0.872 92 P CB 0.075 31.805 31.700 0.049 0.000 0.790 93 S N -1.053 114.659 115.700 0.021 0.000 2.441 93 S HA -0.154 4.316 4.470 -0.000 0.000 0.242 93 S C 0.809 175.376 174.600 -0.055 0.000 1.018 93 S CA 0.953 59.147 58.200 -0.010 0.000 0.988 93 S CB -0.947 62.254 63.200 0.000 0.000 0.778 93 S HN 0.148 nan 8.310 nan 0.000 0.498 94 L N 1.752 122.925 121.223 -0.084 0.000 2.314 94 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 94 L C 0.839 177.441 176.870 -0.447 0.000 1.068 94 L CA -0.285 54.389 54.840 -0.276 0.000 0.894 94 L CB 0.806 42.666 42.059 -0.332 0.000 1.275 94 L HN -0.054 nan 8.230 nan 0.000 0.432 95 Q N 0.021 119.646 119.800 -0.293 0.000 2.200 95 Q HA 0.099 4.439 4.340 -0.000 0.000 0.197 95 Q C 0.779 176.619 176.000 -0.268 0.000 0.953 95 Q CA 0.626 56.294 55.803 -0.225 0.000 0.851 95 Q CB 0.517 29.194 28.738 -0.102 0.000 0.938 95 Q HN 0.496 nan 8.270 nan 0.000 0.488 96 T N 0.716 115.137 114.554 -0.222 0.000 2.930 96 T HA 0.527 4.877 4.350 -0.000 0.000 0.313 96 T C -1.459 173.143 174.700 -0.163 0.000 1.019 96 T CA -0.578 61.426 62.100 -0.160 0.000 1.004 96 T CB 0.553 69.377 68.868 -0.074 0.000 0.987 96 T HN -0.101 nan 8.240 nan 0.000 0.456 97 V N 5.542 125.345 119.914 -0.186 0.000 2.370 97 V HA 0.445 4.565 4.120 -0.000 0.000 0.283 97 V C 0.596 176.665 176.094 -0.043 0.000 1.023 97 V CA -0.684 61.542 62.300 -0.124 0.000 0.857 97 V CB 1.739 33.471 31.823 -0.153 0.000 0.985 97 V HN 0.928 nan 8.190 nan 0.000 0.443 98 T N 6.737 121.285 114.554 -0.010 0.000 2.738 98 T HA 0.444 4.794 4.350 -0.000 0.000 0.298 98 T C -0.254 174.486 174.700 0.067 0.000 0.962 98 T CA -0.154 61.965 62.100 0.032 0.000 0.972 98 T CB 0.488 69.378 68.868 0.037 0.000 0.928 98 T HN 0.280 nan 8.240 nan 0.000 0.474 99 L N 4.714 125.995 121.223 0.096 0.000 2.305 99 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 99 L C -0.431 176.620 176.870 0.303 0.000 1.085 99 L CA -0.039 54.909 54.840 0.180 0.000 0.813 99 L CB 0.618 42.733 42.059 0.094 0.000 1.157 99 L HN 0.539 nan 8.230 nan 0.000 0.436 100 L N 5.207 126.596 121.223 0.276 0.000 2.334 100 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 100 L C -0.838 176.065 176.870 0.054 0.000 1.014 100 L CA -0.563 54.377 54.840 0.168 0.000 0.815 100 L CB 1.841 43.954 42.059 0.090 0.000 1.268 100 L HN 0.457 nan 8.230 nan 0.000 0.428 101 L N 3.299 124.436 121.223 -0.143 0.000 2.565 101 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 101 L C -1.561 175.157 176.870 -0.252 0.000 0.932 101 L CA -0.519 54.091 54.840 -0.383 0.000 0.878 101 L CB 2.222 43.599 42.059 -1.136 0.000 1.333 101 L HN 0.630 nan 8.230 nan 0.000 0.409 102 K N 3.849 124.137 120.400 -0.188 0.000 2.601 102 K HA 0.801 5.121 4.320 -0.000 0.000 0.249 102 K C -1.705 174.828 176.600 -0.111 0.000 0.966 102 K CA -0.306 55.905 56.287 -0.127 0.000 0.827 102 K CB 2.087 34.540 32.500 -0.078 0.000 1.178 102 K HN 0.667 nan 8.250 nan 0.000 0.437 103 A N 3.752 126.510 122.820 -0.102 0.000 2.414 103 A HA 0.646 4.966 4.320 -0.000 0.000 0.306 103 A C -1.376 176.176 177.584 -0.053 0.000 1.054 103 A CA -0.656 51.335 52.037 -0.076 0.000 0.724 103 A CB 1.656 20.605 19.000 -0.085 0.000 1.267 103 A HN 0.757 nan 8.150 nan 0.000 0.418 104 E N 0.069 120.246 120.200 -0.038 0.000 2.359 104 E HA 0.671 5.021 4.350 -0.000 0.000 0.266 104 E C 0.534 177.123 176.600 -0.019 0.000 0.920 104 E CA 0.550 56.933 56.400 -0.028 0.000 0.788 104 E CB 1.968 31.653 29.700 -0.025 0.000 1.279 104 E HN 1.848 nan 8.360 nan 0.000 0.438 105 G N 1.682 110.473 108.800 -0.015 0.000 2.641 105 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 105 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 105 G C -2.008 172.889 174.900 -0.004 0.000 1.315 105 G CA -0.519 44.575 45.100 -0.009 0.000 0.907 105 G HN 0.539 nan 8.290 nan 0.000 0.572 106 P HA 0.128 nan 4.420 nan 0.000 0.297 106 P C 0.154 177.459 177.300 0.008 0.000 1.544 106 P CA 1.203 64.305 63.100 0.004 0.000 0.798 106 P CB -0.319 31.383 31.700 0.003 0.000 1.757 107 K N 0.669 121.074 120.400 0.008 0.000 2.267 107 K HA 0.300 4.620 4.320 -0.000 0.000 0.246 107 K C -0.519 176.098 176.600 0.029 0.000 0.954 107 K CA -0.774 55.519 56.287 0.011 0.000 0.824 107 K CB 1.581 34.078 32.500 -0.004 0.000 1.167 107 K HN -0.060 nan 8.250 nan 0.000 0.431 108 E N 1.845 122.069 120.200 0.041 0.000 2.259 108 E HA 0.185 4.535 4.350 -0.000 0.000 0.281 108 E C -0.866 175.748 176.600 0.024 0.000 1.027 108 E CA -0.831 55.624 56.400 0.092 0.000 0.838 108 E CB 1.785 31.547 29.700 0.102 0.000 1.066 108 E HN 0.193 nan 8.360 nan 0.000 0.401 109 V N 4.125 124.073 119.914 0.057 0.000 2.348 109 V HA 0.195 4.315 4.120 -0.000 0.000 0.270 109 V C 0.223 176.311 176.094 -0.010 0.000 1.037 109 V CA -0.411 61.889 62.300 0.001 0.000 0.872 109 V CB 0.518 32.337 31.823 -0.006 0.000 1.002 109 V HN 0.573 nan 8.190 nan 0.000 0.464 110 K N 2.581 122.952 120.400 -0.049 0.000 2.211 110 K HA 0.708 5.028 4.320 -0.000 0.000 0.237 110 K C 1.246 177.926 176.600 0.134 0.000 1.002 110 K CA -0.233 56.037 56.287 -0.028 0.000 0.885 110 K CB 1.779 34.218 32.500 -0.101 0.000 1.136 110 K HN 0.583 nan 8.250 nan 0.000 0.448 111 A N 1.411 124.347 122.820 0.194 0.000 2.070 111 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 111 A C 1.748 179.542 177.584 0.350 0.000 1.159 111 A CA 1.407 53.654 52.037 0.351 0.000 0.656 111 A CB -0.595 18.472 19.000 0.111 0.000 0.800 111 A HN 0.808 nan 8.150 nan 0.000 0.453 112 R N -0.400 120.205 120.500 0.174 0.000 2.237 112 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 112 R C 0.322 176.706 176.300 0.139 0.000 1.080 112 R CA 1.486 57.664 56.100 0.130 0.000 0.995 112 R CB -0.619 29.718 30.300 0.061 0.000 0.875 112 R HN 0.257 nan 8.270 nan 0.000 0.462 113 D N 0.414 120.889 120.400 0.124 0.000 2.348 113 D HA -0.010 4.630 4.640 -0.000 0.000 0.216 113 D C -0.365 175.917 176.300 -0.031 0.000 0.970 113 D CA 0.578 54.581 54.000 0.005 0.000 0.889 113 D CB -0.094 40.649 40.800 -0.096 0.000 0.912 113 D HN 0.107 nan 8.370 nan 0.000 0.524 114 F N 1.073 121.029 119.950 0.010 0.000 2.484 114 F HA 0.138 4.665 4.527 -0.000 0.000 0.360 114 F C 0.537 176.347 175.800 0.016 0.000 1.101 114 F CA -1.318 56.691 58.000 0.016 0.000 1.251 114 F CB 0.247 39.260 39.000 0.022 0.000 1.132 114 F HN -0.202 nan 8.300 nan 0.000 0.570 115 L N 3.558 124.869 121.223 0.147 0.000 2.559 115 L HA 0.303 4.643 4.340 -0.000 0.000 0.274 115 L C -2.509 174.433 176.870 0.120 0.000 1.205 115 L CA -1.819 53.081 54.840 0.100 0.000 0.907 115 L CB -1.153 40.944 42.059 0.063 0.000 1.153 115 L HN 0.303 nan 8.230 nan 0.000 0.490 116 P HA 0.152 nan 4.420 nan 0.000 0.265 116 P C -0.702 176.638 177.300 0.067 0.000 1.187 116 P CA -0.062 63.084 63.100 0.078 0.000 0.766 116 P CB 0.792 32.527 31.700 0.059 0.000 0.820 117 V N 2.660 122.613 119.914 0.064 0.000 2.555 117 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 117 V C 1.250 177.373 176.094 0.048 0.000 1.038 117 V CA -0.153 62.178 62.300 0.052 0.000 0.887 117 V CB 1.154 33.007 31.823 0.051 0.000 0.991 117 V HN 0.706 nan 8.190 nan 0.000 0.434 118 A N 3.275 126.118 122.820 0.038 0.000 1.873 118 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 118 A C 1.475 179.086 177.584 0.045 0.000 1.269 118 A CA 2.823 54.881 52.037 0.036 0.000 0.671 118 A CB -0.672 18.345 19.000 0.028 0.000 0.842 118 A HN 0.919 nan 8.150 nan 0.000 0.460 119 D N -1.708 118.722 120.400 0.050 0.000 2.339 119 D HA 0.293 4.933 4.640 -0.000 0.000 0.217 119 D C -0.207 176.158 176.300 0.108 0.000 1.050 119 D CA 0.111 54.154 54.000 0.071 0.000 0.856 119 D CB 0.341 41.182 40.800 0.069 0.000 0.922 119 D HN 0.201 nan 8.370 nan 0.000 0.518 120 V N 0.756 120.730 119.914 0.101 0.000 2.630 120 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 120 V C 0.007 176.154 176.094 0.089 0.000 1.046 120 V CA -0.922 61.458 62.300 0.134 0.000 0.934 120 V CB 2.179 34.078 31.823 0.127 0.000 1.003 120 V HN -0.014 nan 8.190 nan 0.000 0.451 121 E N 3.375 123.622 120.200 0.079 0.000 2.293 121 E HA 0.554 4.904 4.350 -0.000 0.000 0.270 121 E C -1.739 174.876 176.600 0.024 0.000 0.879 121 E CA -0.781 55.645 56.400 0.045 0.000 0.756 121 E CB 2.296 32.016 29.700 0.033 0.000 1.208 121 E HN 0.660 nan 8.360 nan 0.000 0.428 122 I N 5.173 125.751 120.570 0.013 0.000 2.328 122 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 122 I C 1.249 177.364 176.117 -0.003 0.000 1.012 122 I CA -0.550 60.744 61.300 -0.011 0.000 1.195 122 I CB 1.221 39.208 38.000 -0.023 0.000 1.350 122 I HN 0.560 nan 8.210 nan 0.000 0.464 123 M N 3.073 122.667 119.600 -0.009 0.000 2.506 123 M HA 0.042 4.522 4.480 -0.000 0.000 0.260 123 M C 0.690 176.991 176.300 0.002 0.000 1.104 123 M CA 0.872 56.171 55.300 -0.001 0.000 1.112 123 M CB -0.633 31.964 32.600 -0.004 0.000 1.401 123 M HN 0.468 nan 8.290 nan 0.000 0.473 124 N N 0.982 119.678 118.700 -0.007 0.000 3.025 124 N HA 0.186 4.926 4.740 -0.000 0.000 0.315 124 N C -2.053 173.461 175.510 0.007 0.000 1.511 124 N CA -1.421 51.628 53.050 -0.000 0.000 1.097 124 N CB 0.779 39.261 38.487 -0.010 0.000 1.395 124 N HN 0.015 nan 8.380 nan 0.000 0.511 125 P HA -0.041 nan 4.420 nan 0.000 0.213 125 P C 0.726 178.040 177.300 0.023 0.000 1.170 125 P CA 1.018 64.135 63.100 0.029 0.000 0.893 125 P CB 0.448 32.164 31.700 0.026 0.000 0.784 126 D N -0.772 119.633 120.400 0.008 0.000 2.378 126 D HA -0.039 4.601 4.640 -0.000 0.000 0.222 126 D C 0.879 177.168 176.300 -0.017 0.000 0.980 126 D CA 0.212 54.203 54.000 -0.015 0.000 0.907 126 D CB -0.392 40.404 40.800 -0.007 0.000 0.899 126 D HN 0.069 nan 8.370 nan 0.000 0.527 127 L N 1.739 122.973 121.223 0.018 0.000 2.529 127 L HA -0.085 4.255 4.340 -0.000 0.000 0.287 127 L C 0.065 176.972 176.870 0.060 0.000 1.241 127 L CA 0.450 55.320 54.840 0.050 0.000 0.857 127 L CB 0.336 42.427 42.059 0.053 0.000 1.113 127 L HN -0.011 nan 8.230 nan 0.000 0.504 128 H N 5.803 124.903 119.070 0.050 0.000 2.594 128 H HA 0.262 4.818 4.556 -0.000 0.000 0.304 128 H C 0.639 176.003 175.328 0.061 0.000 1.068 128 H CA -0.445 55.633 56.048 0.051 0.000 1.308 128 H CB 1.061 30.844 29.762 0.035 0.000 1.409 128 H HN 0.581 nan 8.280 nan 0.000 0.460 129 I N 2.038 122.793 120.570 0.308 0.000 2.385 129 I HA 0.185 4.355 4.170 -0.000 0.000 0.244 129 I C 1.114 177.349 176.117 0.196 0.000 1.089 129 I CA 0.570 62.003 61.300 0.222 0.000 1.410 129 I CB -0.740 37.378 38.000 0.197 0.000 1.117 129 I HN 0.470 nan 8.210 nan 0.000 0.429 130 A N 0.374 123.342 122.820 0.246 0.000 2.586 130 A HA 0.611 4.931 4.320 -0.000 0.000 0.290 130 A C -0.704 176.967 177.584 0.146 0.000 1.086 130 A CA -0.257 51.854 52.037 0.124 0.000 0.665 130 A CB 0.869 19.909 19.000 0.067 0.000 1.279 130 A HN 0.185 nan 8.150 nan 0.000 0.423 131 T N -0.334 114.247 114.554 0.045 0.000 2.842 131 T HA 0.576 4.926 4.350 -0.000 0.000 0.308 131 T C -0.835 173.880 174.700 0.025 0.000 1.041 131 T CA -0.406 61.721 62.100 0.045 0.000 0.964 131 T CB 0.570 69.427 68.868 -0.018 0.000 0.972 131 T HN 0.615 nan 8.240 nan 0.000 0.460 132 L N 2.866 124.107 121.223 0.031 0.000 2.292 132 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 132 L C 1.022 177.897 176.870 0.009 0.000 1.065 132 L CA -0.218 54.629 54.840 0.012 0.000 0.806 132 L CB 1.378 43.440 42.059 0.006 0.000 1.175 132 L HN 0.819 nan 8.230 nan 0.000 0.431 133 E N 2.946 123.147 120.200 0.003 0.000 2.041 133 E HA 0.165 4.515 4.350 -0.000 0.000 0.202 133 E C -0.609 175.991 176.600 -0.000 0.000 0.945 133 E CA 0.864 57.265 56.400 0.001 0.000 0.878 133 E CB 0.364 30.063 29.700 -0.002 0.000 0.886 133 E HN 0.629 nan 8.360 nan 0.000 0.487 134 E N -1.671 118.527 120.200 -0.003 0.000 2.331 134 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 134 E C -0.334 176.263 176.600 -0.006 0.000 0.895 134 E CA -0.382 56.015 56.400 -0.004 0.000 0.753 134 E CB 1.677 31.375 29.700 -0.003 0.000 1.216 134 E HN 0.550 nan 8.360 nan 0.000 0.434 135 G N 1.814 110.610 108.800 -0.007 0.000 2.258 135 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.274 135 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.274 135 G C 0.430 175.323 174.900 -0.011 0.000 1.021 135 G CA 0.276 45.371 45.100 -0.009 0.000 0.798 135 G HN 0.692 nan 8.290 nan 0.000 0.507 136 G N -0.386 108.407 108.800 -0.012 0.000 2.391 136 G HA2 0.517 4.477 3.960 -0.000 0.000 0.305 136 G HA3 0.517 4.477 3.960 -0.000 0.000 0.305 136 G C 0.104 174.992 174.900 -0.020 0.000 1.072 136 G CA -0.465 44.627 45.100 -0.014 0.000 1.016 136 G HN 0.490 nan 8.290 nan 0.000 0.418 137 R N 3.322 123.807 120.500 -0.024 0.000 2.239 137 R HA 0.438 4.778 4.340 -0.000 0.000 0.332 137 R C -0.711 175.563 176.300 -0.043 0.000 0.988 137 R CA -0.636 55.444 56.100 -0.033 0.000 0.859 137 R CB 0.645 30.926 30.300 -0.031 0.000 1.148 137 R HN 0.541 nan 8.270 nan 0.000 0.482 138 L N 2.985 124.177 121.223 -0.051 0.000 2.372 138 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 138 L C -1.718 175.102 176.870 -0.083 0.000 0.989 138 L CA -0.809 53.993 54.840 -0.064 0.000 0.841 138 L CB 1.764 43.791 42.059 -0.053 0.000 1.225 138 L HN 0.446 nan 8.230 nan 0.000 0.414 139 N N 6.293 124.938 118.700 -0.091 0.000 2.491 139 N HA 0.641 5.381 4.740 -0.000 0.000 0.274 139 N C -0.908 174.542 175.510 -0.101 0.000 1.023 139 N CA -0.580 52.414 53.050 -0.093 0.000 0.902 139 N CB 1.411 39.852 38.487 -0.076 0.000 1.267 139 N HN 0.825 nan 8.380 nan 0.000 0.503 140 M N 1.010 120.564 119.600 -0.077 0.000 2.719 140 M HA 0.636 5.116 4.480 -0.000 0.000 0.291 140 M C -1.626 174.710 176.300 0.059 0.000 1.264 140 M CA -0.414 54.870 55.300 -0.026 0.000 0.811 140 M CB 1.475 34.073 32.600 -0.002 0.000 1.756 140 M HN 0.435 nan 8.290 nan 0.000 0.464 141 E N 1.858 122.141 120.200 0.139 0.000 2.316 141 E HA 0.551 4.901 4.350 -0.000 0.000 0.254 141 E C -0.848 175.868 176.600 0.192 0.000 0.902 141 E CA -1.008 55.501 56.400 0.181 0.000 0.801 141 E CB 1.707 31.523 29.700 0.194 0.000 1.270 141 E HN 0.623 nan 8.360 nan 0.000 0.414 142 V N 0.763 120.806 119.914 0.215 0.000 2.350 142 V HA 0.481 4.601 4.120 -0.000 0.000 0.276 142 V C 0.319 176.471 176.094 0.096 0.000 1.028 142 V CA -0.940 61.458 62.300 0.163 0.000 0.860 142 V CB 1.132 33.071 31.823 0.192 0.000 0.990 142 V HN 0.684 nan 8.190 nan 0.000 0.453 143 R N 3.500 124.040 120.500 0.067 0.000 2.679 143 R HA 0.674 5.014 4.340 -0.000 0.000 0.269 143 R C -1.068 175.237 176.300 0.008 0.000 1.076 143 R CA -0.186 55.933 56.100 0.033 0.000 1.160 143 R CB 1.272 31.588 30.300 0.027 0.000 1.054 143 R HN 0.741 nan 8.270 nan 0.000 0.507 144 V N 3.030 122.947 119.914 0.005 0.000 2.777 144 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 144 V C -0.854 175.281 176.094 0.068 0.000 1.112 144 V CA -0.826 61.494 62.300 0.034 0.000 0.917 144 V CB 2.120 33.979 31.823 0.060 0.000 1.018 144 V HN 0.879 nan 8.190 nan 0.000 0.426 145 D N 2.098 122.615 120.400 0.194 0.000 2.592 145 D HA 0.550 5.190 4.640 -0.000 0.000 0.263 145 D C -0.917 175.774 176.300 0.652 0.000 1.132 145 D CA -0.847 53.329 54.000 0.293 0.000 0.996 145 D CB 2.971 43.937 40.800 0.277 0.000 1.442 145 D HN 0.621 nan 8.370 nan 0.000 0.486 146 R N -0.159 120.609 120.500 0.446 0.000 2.310 146 R HA 0.733 5.073 4.340 -0.000 0.000 0.324 146 R C 0.034 176.138 176.300 -0.327 0.000 0.955 146 R CA -0.822 55.484 56.100 0.343 0.000 0.830 146 R CB 1.751 32.324 30.300 0.454 0.000 1.154 146 R HN 0.404 nan 8.270 nan 0.000 0.458 147 G N 1.074 109.180 108.800 -1.157 0.000 2.815 147 G HA2 0.598 4.558 3.960 -0.000 0.000 0.305 147 G HA3 0.598 4.558 3.960 -0.000 0.000 0.305 147 G C -1.262 173.050 174.900 -0.980 0.000 1.277 147 G CA -0.398 43.741 45.100 -1.601 0.000 0.795 147 G HN 0.603 nan 8.290 nan 0.000 0.528 148 V N -2.751 116.790 119.914 -0.622 0.000 2.808 148 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 148 V C 0.698 176.840 176.094 0.079 0.000 1.099 148 V CA 0.419 62.644 62.300 -0.124 0.000 0.920 148 V CB 0.770 32.547 31.823 -0.077 0.000 1.014 148 V HN 2.739 nan 8.190 nan 0.000 0.425 149 G N 2.670 111.589 108.800 0.198 0.000 2.553 149 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 149 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 149 G C -0.991 174.116 174.900 0.344 0.000 1.277 149 G CA 0.529 45.771 45.100 0.236 0.000 0.910 149 G HN 2.168 nan 8.290 nan 0.000 0.576 150 Y N 0.163 120.557 120.300 0.157 0.000 2.352 150 Y HA 0.602 5.152 4.550 -0.000 0.000 0.339 150 Y C 0.031 176.017 175.900 0.143 0.000 0.992 150 Y CA -0.736 57.444 58.100 0.132 0.000 1.100 150 Y CB 1.874 40.382 38.460 0.080 0.000 1.192 150 Y HN 0.704 nan 8.280 nan 0.000 0.458 151 V N 8.266 127.888 119.914 -0.487 0.000 2.419 151 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 151 V C -2.481 173.316 176.094 -0.495 0.000 1.017 151 V CA -2.166 59.946 62.300 -0.314 0.000 0.844 151 V CB 1.183 33.008 31.823 0.002 0.000 1.011 151 V HN 0.721 nan 8.190 nan 0.000 0.429 152 P HA 0.068 nan 4.420 nan 0.000 0.265 152 P C 0.961 178.229 177.300 -0.052 0.000 1.187 152 P CA 0.289 63.240 63.100 -0.247 0.000 0.766 152 P CB 0.879 32.548 31.700 -0.051 0.000 0.820 153 A N 3.073 125.877 122.820 -0.027 0.000 2.076 153 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 153 A C 2.068 179.461 177.584 -0.317 0.000 1.160 153 A CA 1.678 53.672 52.037 -0.071 0.000 0.653 153 A CB -1.013 17.976 19.000 -0.019 0.000 0.801 153 A HN 0.647 nan 8.150 nan 0.000 0.455 154 E N -0.434 119.672 120.200 -0.157 0.000 2.107 154 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 154 E C 1.970 178.487 176.600 -0.137 0.000 0.982 154 E CA 0.956 57.271 56.400 -0.141 0.000 0.809 154 E CB -0.042 29.618 29.700 -0.067 0.000 0.756 154 E HN 0.609 nan 8.360 nan 0.000 0.459 155 K N -0.534 119.816 120.400 -0.083 0.000 2.026 155 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 155 K C 2.186 178.782 176.600 -0.006 0.000 1.048 155 K CA 1.940 58.212 56.287 -0.023 0.000 0.929 155 K CB -0.165 32.346 32.500 0.018 0.000 0.713 155 K HN 0.394 nan 8.250 nan 0.000 0.439 156 H N -1.933 117.122 119.070 -0.024 0.000 2.370 156 H HA 0.201 4.757 4.556 -0.000 0.000 0.304 156 H C 0.767 176.089 175.328 -0.010 0.000 1.055 156 H CA 0.566 56.609 56.048 -0.008 0.000 1.373 156 H CB -0.402 29.364 29.762 0.006 0.000 1.423 156 H HN 0.150 nan 8.280 nan 0.000 0.533 157 G N 2.506 110.878 108.800 -0.712 0.000 2.342 157 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.267 157 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.267 157 G C -0.313 174.539 174.900 -0.080 0.000 0.922 157 G CA 0.281 45.162 45.100 -0.365 0.000 1.342 157 G HN 0.385 nan 8.290 nan 0.000 0.430 158 I N 1.748 122.368 120.570 0.084 0.000 2.575 158 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 158 I C 0.912 177.057 176.117 0.047 0.000 1.085 158 I CA 0.159 61.560 61.300 0.169 0.000 1.403 158 I CB 1.246 39.397 38.000 0.251 0.000 1.409 158 I HN 0.522 nan 8.210 nan 0.000 0.557 159 K N 5.087 125.499 120.400 0.020 0.000 2.753 159 K HA 0.323 4.643 4.320 -0.000 0.000 0.185 159 K C -0.649 175.925 176.600 -0.044 0.000 1.071 159 K CA -0.569 55.705 56.287 -0.022 0.000 0.999 159 K CB 1.082 33.566 32.500 -0.026 0.000 1.244 159 K HN 0.346 nan 8.250 nan 0.000 0.594 160 D N 1.170 121.533 120.400 -0.062 0.000 2.146 160 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 160 D C 0.108 176.306 176.300 -0.170 0.000 0.973 160 D CA 0.829 54.776 54.000 -0.089 0.000 0.860 160 D CB 0.265 41.024 40.800 -0.070 0.000 1.015 160 D HN 0.207 nan 8.370 nan 0.000 0.465 161 R N 0.051 120.377 120.500 -0.290 0.000 2.599 161 R HA 0.274 4.614 4.340 -0.000 0.000 0.295 161 R C 0.744 176.832 176.300 -0.354 0.000 0.963 161 R CA -0.542 55.273 56.100 -0.476 0.000 0.883 161 R CB 1.776 31.377 30.300 -1.163 0.000 1.171 161 R HN -0.042 nan 8.270 nan 0.000 0.450 162 I N 1.978 122.405 120.570 -0.239 0.000 2.399 162 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 162 I C 0.088 176.155 176.117 -0.082 0.000 1.146 162 I CA 1.933 63.159 61.300 -0.124 0.000 1.412 162 I CB -0.043 37.911 38.000 -0.076 0.000 1.076 162 I HN 0.640 nan 8.210 nan 0.000 0.432 163 N N 1.355 120.019 118.700 -0.060 0.000 2.322 163 N HA 0.351 5.091 4.740 -0.000 0.000 0.194 163 N C 0.472 176.113 175.510 0.217 0.000 1.126 163 N CA 0.575 53.696 53.050 0.119 0.000 0.845 163 N CB 0.038 38.719 38.487 0.323 0.000 0.976 163 N HN 0.517 nan 8.380 nan 0.000 0.475 164 A N 1.015 123.891 122.820 0.095 0.000 2.346 164 A HA 0.559 4.879 4.320 -0.000 0.000 0.252 164 A C 0.141 177.781 177.584 0.094 0.000 1.089 164 A CA -0.382 51.765 52.037 0.183 0.000 0.797 164 A CB 0.010 19.026 19.000 0.027 0.000 1.047 164 A HN 0.351 nan 8.150 nan 0.000 0.494 165 I N -1.782 118.849 120.570 0.101 0.000 2.499 165 I HA 0.550 4.720 4.170 -0.000 0.000 0.288 165 I C -2.952 173.201 176.117 0.061 0.000 1.048 165 I CA -2.568 58.766 61.300 0.056 0.000 1.062 165 I CB 2.140 40.170 38.000 0.050 0.000 1.238 165 I HN 0.232 nan 8.210 nan 0.000 0.426 166 P HA 0.295 nan 4.420 nan 0.000 0.272 166 P C -0.728 176.631 177.300 0.098 0.000 1.230 166 P CA -0.257 62.902 63.100 0.099 0.000 0.788 166 P CB 1.085 32.739 31.700 -0.077 0.000 0.949 167 V N 0.609 120.626 119.914 0.170 0.000 3.001 167 V HA 0.313 4.433 4.120 -0.000 0.000 0.314 167 V C -0.245 175.916 176.094 0.111 0.000 1.099 167 V CA -0.898 61.459 62.300 0.095 0.000 0.989 167 V CB 1.906 33.754 31.823 0.041 0.000 1.040 167 V HN 0.435 nan 8.190 nan 0.000 0.434 168 D N 2.156 122.581 120.400 0.041 0.000 2.424 168 D HA 0.368 5.008 4.640 -0.000 0.000 0.244 168 D C 0.163 176.381 176.300 -0.137 0.000 1.134 168 D CA 0.194 54.174 54.000 -0.033 0.000 0.881 168 D CB 1.613 42.455 40.800 0.070 0.000 1.191 168 D HN 0.793 nan 8.370 nan 0.000 0.445 169 A N 1.865 124.504 122.820 -0.301 0.000 2.302 169 A HA 0.384 4.704 4.320 -0.000 0.000 0.295 169 A C 0.277 177.704 177.584 -0.263 0.000 1.235 169 A CA -0.741 51.041 52.037 -0.426 0.000 0.876 169 A CB 0.224 18.987 19.000 -0.395 0.000 1.133 169 A HN 0.403 nan 8.150 nan 0.000 0.533 170 V N 0.782 120.540 119.914 -0.260 0.000 2.204 170 V HA 0.426 4.546 4.120 -0.000 0.000 0.264 170 V C 0.046 176.070 176.094 -0.116 0.000 1.106 170 V CA -0.160 62.123 62.300 -0.028 0.000 0.947 170 V CB -0.884 30.949 31.823 0.018 0.000 1.164 170 V HN 0.695 nan 8.190 nan 0.000 0.461 171 F N 1.661 121.657 119.950 0.077 0.000 2.473 171 F HA 0.206 4.733 4.527 -0.000 0.000 0.294 171 F C 1.982 177.813 175.800 0.052 0.000 1.103 171 F CA 0.940 58.970 58.000 0.049 0.000 1.442 171 F CB 0.221 39.245 39.000 0.039 0.000 1.097 171 F HN 0.552 nan 8.300 nan 0.000 0.547 172 S N 1.944 117.815 115.700 0.285 0.000 2.465 172 S HA 0.094 4.564 4.470 -0.000 0.000 0.280 172 S C -1.737 172.950 174.600 0.145 0.000 1.232 172 S CA -1.197 57.122 58.200 0.200 0.000 1.066 172 S CB 0.812 64.118 63.200 0.177 0.000 0.929 172 S HN -0.102 nan 8.310 nan 0.000 0.494 173 P HA 0.022 nan 4.420 nan 0.000 0.230 173 P C -0.350 177.015 177.300 0.109 0.000 1.158 173 P CA 0.341 63.498 63.100 0.095 0.000 0.769 173 P CB 0.037 31.781 31.700 0.074 0.000 0.807 174 V N 1.549 121.538 119.914 0.124 0.000 2.455 174 V HA 0.105 4.225 4.120 -0.000 0.000 0.273 174 V C 1.624 177.801 176.094 0.137 0.000 1.045 174 V CA -0.094 62.294 62.300 0.147 0.000 0.976 174 V CB 1.019 32.931 31.823 0.148 0.000 0.993 174 V HN 0.025 nan 8.190 nan 0.000 0.475 175 R N 3.737 124.330 120.500 0.155 0.000 2.052 175 R HA 0.113 4.453 4.340 -0.000 0.000 0.226 175 R C 0.803 177.154 176.300 0.085 0.000 1.145 175 R CA 0.972 57.130 56.100 0.097 0.000 0.952 175 R CB -0.114 30.230 30.300 0.073 0.000 0.847 175 R HN 0.865 nan 8.270 nan 0.000 0.431 176 R N -0.743 119.863 120.500 0.177 0.000 2.680 176 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 176 R C -0.971 175.525 176.300 0.326 0.000 1.026 176 R CA -0.793 55.405 56.100 0.164 0.000 0.889 176 R CB 1.533 31.833 30.300 0.000 0.000 1.241 176 R HN -0.102 nan 8.270 nan 0.000 0.463 177 V N -1.050 119.017 119.914 0.254 0.000 2.919 177 V HA 1.036 5.156 4.120 -0.000 0.000 0.316 177 V C -0.359 175.895 176.094 0.265 0.000 1.077 177 V CA -0.594 61.881 62.300 0.292 0.000 0.977 177 V CB 1.525 33.500 31.823 0.254 0.000 1.039 177 V HN 1.168 nan 8.190 nan 0.000 0.441 178 A N 2.896 125.888 122.820 0.286 0.000 2.532 178 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 178 A C -1.236 176.481 177.584 0.221 0.000 1.058 178 A CA -0.483 51.658 52.037 0.174 0.000 0.729 178 A CB 1.367 20.502 19.000 0.225 0.000 1.285 178 A HN 1.968 nan 8.150 nan 0.000 0.396 179 F N -0.074 119.948 119.950 0.118 0.000 2.578 179 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 179 F C -0.568 175.280 175.800 0.080 0.000 1.094 179 F CA -0.710 57.351 58.000 0.101 0.000 0.923 179 F CB 1.679 40.737 39.000 0.097 0.000 1.230 179 F HN 0.535 nan 8.300 nan 0.000 0.450 180 Q N 2.000 121.967 119.800 0.278 0.000 2.377 180 Q HA 0.665 5.005 4.340 -0.000 0.000 0.271 180 Q C -1.363 174.772 176.000 0.226 0.000 1.077 180 Q CA -1.174 54.737 55.803 0.181 0.000 0.820 180 Q CB 3.214 32.008 28.738 0.093 0.000 1.347 180 Q HN 0.798 nan 8.270 nan 0.000 0.444 181 V N 0.207 120.235 119.914 0.190 0.000 2.266 181 V HA 0.359 4.479 4.120 -0.000 0.000 0.266 181 V C -0.539 175.616 176.094 0.101 0.000 1.036 181 V CA -0.852 61.541 62.300 0.155 0.000 0.828 181 V CB 0.425 32.352 31.823 0.172 0.000 1.081 181 V HN 0.672 nan 8.190 nan 0.000 0.449 182 E N 1.530 121.778 120.200 0.080 0.000 2.242 182 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 182 E C -1.036 175.595 176.600 0.051 0.000 1.002 182 E CA -0.975 55.459 56.400 0.057 0.000 0.841 182 E CB 1.130 30.856 29.700 0.044 0.000 1.109 182 E HN 0.479 nan 8.360 nan 0.000 0.394 183 D N 1.255 121.681 120.400 0.042 0.000 2.423 183 D HA 0.105 4.745 4.640 -0.000 0.000 0.238 183 D C -0.338 175.980 176.300 0.030 0.000 1.142 183 D CA 0.442 54.464 54.000 0.037 0.000 0.884 183 D CB 1.130 41.949 40.800 0.031 0.000 1.199 183 D HN 0.364 nan 8.370 nan 0.000 0.438 184 T N 0.729 115.299 114.554 0.027 0.000 2.893 184 T HA 0.391 4.741 4.350 -0.000 0.000 0.293 184 T C -0.865 173.845 174.700 0.016 0.000 1.027 184 T CA -0.928 61.184 62.100 0.020 0.000 0.988 184 T CB 1.120 69.999 68.868 0.020 0.000 1.043 184 T HN 0.247 nan 8.240 nan 0.000 0.461 185 R N 4.447 124.954 120.500 0.012 0.000 2.246 185 R HA 0.494 4.834 4.340 -0.000 0.000 0.332 185 R C -1.155 175.149 176.300 0.006 0.000 0.974 185 R CA -0.619 55.486 56.100 0.009 0.000 0.837 185 R CB 0.696 31.001 30.300 0.008 0.000 1.145 185 R HN 0.668 nan 8.270 nan 0.000 0.467 186 L N 6.096 127.322 121.223 0.005 0.000 2.324 186 L HA 0.337 4.677 4.340 -0.000 0.000 0.274 186 L C 0.968 177.839 176.870 0.001 0.000 1.012 186 L CA 0.218 55.059 54.840 0.002 0.000 0.859 186 L CB 1.159 43.218 42.059 -0.000 0.000 1.224 186 L HN 0.962 nan 8.230 nan 0.000 0.429 187 G N 2.931 111.732 108.800 0.001 0.000 2.740 187 G HA2 -0.491 3.469 3.960 -0.000 0.000 0.365 187 G HA3 -0.491 3.469 3.960 -0.000 0.000 0.365 187 G C 0.790 175.691 174.900 0.001 0.000 1.135 187 G CA 1.296 46.396 45.100 0.000 0.000 0.948 187 G HN 0.698 nan 8.290 nan 0.000 0.629 188 Q N 0.885 120.685 119.800 0.000 0.000 1.921 188 Q HA -0.106 4.234 4.340 -0.000 0.000 0.208 188 Q C 1.742 177.744 176.000 0.003 0.000 0.994 188 Q CA 1.821 57.624 55.803 0.001 0.000 0.857 188 Q CB -0.095 28.643 28.738 -0.000 0.000 0.925 188 Q HN 0.762 nan 8.270 nan 0.000 0.421 189 R N 0.236 120.738 120.500 0.004 0.000 2.404 189 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 189 R C 0.719 177.025 176.300 0.009 0.000 1.025 189 R CA 0.426 56.530 56.100 0.007 0.000 0.991 189 R CB 1.136 31.441 30.300 0.008 0.000 1.053 189 R HN 0.170 nan 8.270 nan 0.000 0.479 190 T N -2.096 112.465 114.554 0.012 0.000 2.939 190 T HA -0.104 4.246 4.350 -0.000 0.000 0.254 190 T C 0.559 175.270 174.700 0.019 0.000 1.041 190 T CA 0.288 62.397 62.100 0.014 0.000 1.142 190 T CB -0.337 68.539 68.868 0.014 0.000 0.874 190 T HN 0.779 nan 8.240 nan 0.000 0.452 191 D N 2.379 122.793 120.400 0.022 0.000 2.426 191 D HA 0.217 4.857 4.640 -0.000 0.000 0.261 191 D C -0.346 175.974 176.300 0.033 0.000 1.245 191 D CA 0.150 54.168 54.000 0.030 0.000 0.917 191 D CB 0.595 41.415 40.800 0.033 0.000 1.123 191 D HN 0.376 nan 8.370 nan 0.000 0.508 192 L N 1.670 122.916 121.223 0.038 0.000 2.505 192 L HA 0.226 4.566 4.340 -0.000 0.000 0.259 192 L C -1.065 175.837 176.870 0.053 0.000 0.952 192 L CA -0.956 53.908 54.840 0.040 0.000 0.840 192 L CB 2.509 44.583 42.059 0.026 0.000 1.358 192 L HN 0.165 nan 8.230 nan 0.000 0.409 193 D N 2.282 122.722 120.400 0.067 0.000 2.177 193 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 193 D C -0.681 175.661 176.300 0.071 0.000 1.063 193 D CA -0.123 53.926 54.000 0.083 0.000 0.867 193 D CB 1.795 42.668 40.800 0.122 0.000 1.168 193 D HN 0.172 nan 8.370 nan 0.000 0.445 194 K N 2.726 123.169 120.400 0.072 0.000 2.483 194 K HA 0.418 4.738 4.320 -0.000 0.000 0.256 194 K C -1.494 175.157 176.600 0.084 0.000 0.961 194 K CA -0.850 55.476 56.287 0.065 0.000 0.873 194 K CB 0.857 33.386 32.500 0.048 0.000 1.107 194 K HN 0.287 nan 8.250 nan 0.000 0.432 195 L N 3.671 124.948 121.223 0.090 0.000 2.272 195 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 195 L C -0.953 175.984 176.870 0.112 0.000 1.032 195 L CA 0.322 55.228 54.840 0.110 0.000 0.810 195 L CB 1.799 43.914 42.059 0.094 0.000 1.205 195 L HN 0.585 nan 8.230 nan 0.000 0.422 196 T N 6.925 121.561 114.554 0.135 0.000 2.890 196 T HA 0.545 4.895 4.350 -0.000 0.000 0.295 196 T C -1.090 173.722 174.700 0.187 0.000 0.993 196 T CA -0.623 61.547 62.100 0.118 0.000 0.979 196 T CB 0.372 69.271 68.868 0.051 0.000 0.967 196 T HN 0.693 nan 8.240 nan 0.000 0.441 197 L N 3.479 124.838 121.223 0.227 0.000 2.333 197 L HA 0.787 5.127 4.340 -0.000 0.000 0.280 197 L C -0.517 176.502 176.870 0.248 0.000 1.004 197 L CA -1.078 53.940 54.840 0.297 0.000 0.820 197 L CB 1.594 43.856 42.059 0.339 0.000 1.247 197 L HN 0.476 nan 8.230 nan 0.000 0.416 198 R N 5.112 125.722 120.500 0.184 0.000 2.229 198 R HA 0.673 5.013 4.340 -0.000 0.000 0.328 198 R C -0.918 175.469 176.300 0.145 0.000 1.009 198 R CA -0.426 55.714 56.100 0.067 0.000 0.864 198 R CB 1.758 32.108 30.300 0.085 0.000 1.085 198 R HN 0.669 nan 8.270 nan 0.000 0.453 199 I N 2.256 122.883 120.570 0.096 0.000 2.433 199 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 199 I C -0.312 175.854 176.117 0.082 0.000 1.001 199 I CA -0.708 60.719 61.300 0.212 0.000 1.119 199 I CB 1.697 39.915 38.000 0.364 0.000 1.289 199 I HN 0.357 nan 8.210 nan 0.000 0.438 200 W N 4.372 125.759 121.300 0.144 0.000 2.551 200 W HA 0.534 5.194 4.660 -0.000 0.000 0.330 200 W C -0.465 176.101 176.519 0.078 0.000 1.063 200 W CA -0.371 57.014 57.345 0.067 0.000 1.222 200 W CB 2.473 31.901 29.460 -0.053 0.000 1.349 200 W HN 0.394 nan 8.180 nan 0.000 0.536 201 T N -1.417 113.309 114.554 0.285 0.000 2.933 201 T HA 0.098 4.448 4.350 -0.000 0.000 0.305 201 T C 0.388 175.177 174.700 0.149 0.000 1.092 201 T CA -0.687 61.526 62.100 0.188 0.000 1.008 201 T CB 1.942 70.899 68.868 0.149 0.000 1.102 201 T HN 0.366 nan 8.240 nan 0.000 0.469 202 D N 0.565 121.030 120.400 0.108 0.000 2.351 202 D HA 0.167 4.806 4.640 -0.000 0.000 0.216 202 D C 1.705 178.042 176.300 0.062 0.000 0.968 202 D CA 1.315 55.360 54.000 0.074 0.000 0.899 202 D CB -0.440 40.390 40.800 0.050 0.000 0.907 202 D HN 1.211 nan 8.370 nan 0.000 0.514 203 G N -0.862 107.978 108.800 0.067 0.000 2.307 203 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.210 203 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.210 203 G C 1.230 176.149 174.900 0.031 0.000 1.005 203 G CA 0.604 45.734 45.100 0.050 0.000 0.634 203 G HN 0.384 nan 8.290 nan 0.000 0.496 204 S N -0.147 115.565 115.700 0.020 0.000 2.369 204 S HA 0.033 4.503 4.470 -0.000 0.000 0.225 204 S C 1.617 176.216 174.600 -0.002 0.000 1.043 204 S CA 3.179 61.375 58.200 -0.007 0.000 1.074 204 S CB -0.533 62.656 63.200 -0.018 0.000 0.962 204 S HN 1.879 nan 8.310 nan 0.000 0.433 205 V N -2.196 117.731 119.914 0.021 0.000 3.234 205 V HA 0.761 4.881 4.120 -0.000 0.000 0.317 205 V C 0.179 176.306 176.094 0.055 0.000 1.147 205 V CA -0.626 61.691 62.300 0.029 0.000 1.037 205 V CB 1.187 33.028 31.823 0.029 0.000 1.148 205 V HN 0.212 nan 8.190 nan 0.000 0.455 206 T N 0.330 114.923 114.554 0.064 0.000 2.952 206 T HA 0.557 4.907 4.350 -0.000 0.000 0.286 206 T C -2.026 172.754 174.700 0.133 0.000 1.024 206 T CA -1.409 60.745 62.100 0.090 0.000 1.029 206 T CB 1.714 70.631 68.868 0.080 0.000 1.094 206 T HN 0.722 nan 8.240 nan 0.000 0.515 207 P HA -0.068 nan 4.420 nan 0.000 0.215 207 P C 1.736 179.240 177.300 0.339 0.000 1.157 207 P CA 0.720 64.008 63.100 0.313 0.000 0.868 207 P CB 0.091 31.989 31.700 0.330 0.000 0.788 208 L N -0.073 121.367 121.223 0.362 0.000 1.971 208 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 208 L C 2.255 179.137 176.870 0.021 0.000 1.072 208 L CA 2.193 57.127 54.840 0.156 0.000 0.758 208 L CB -1.823 40.356 42.059 0.199 0.000 0.889 208 L HN 0.110 nan 8.230 nan 0.000 0.433 209 E N -0.167 120.066 120.200 0.054 0.000 2.049 209 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 209 E C 2.238 178.842 176.600 0.007 0.000 1.007 209 E CA 1.602 58.015 56.400 0.023 0.000 0.809 209 E CB -0.247 29.472 29.700 0.033 0.000 0.749 209 E HN 0.525 nan 8.360 nan 0.000 0.450 210 A N 1.284 124.125 122.820 0.034 0.000 1.869 210 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 210 A C 2.243 179.822 177.584 -0.008 0.000 1.203 210 A CA 1.830 53.888 52.037 0.035 0.000 0.638 210 A CB -0.964 18.085 19.000 0.082 0.000 0.831 210 A HN 0.283 nan 8.150 nan 0.000 0.450 211 L N 0.660 121.846 121.223 -0.061 0.000 2.021 211 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 211 L C 1.988 178.782 176.870 -0.127 0.000 1.074 211 L CA 2.645 57.394 54.840 -0.152 0.000 0.760 211 L CB -1.091 40.713 42.059 -0.425 0.000 0.889 211 L HN 0.575 nan 8.230 nan 0.000 0.433 212 N N -1.366 117.265 118.700 -0.116 0.000 2.058 212 N HA -0.273 4.467 4.740 -0.000 0.000 0.191 212 N C 1.909 177.381 175.510 -0.062 0.000 1.037 212 N CA 1.400 54.392 53.050 -0.098 0.000 0.848 212 N CB -0.011 38.431 38.487 -0.075 0.000 1.021 212 N HN 0.456 nan 8.380 nan 0.000 0.422 213 Q N 0.793 120.572 119.800 -0.036 0.000 2.077 213 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 213 Q C 1.918 177.910 176.000 -0.014 0.000 0.989 213 Q CA 2.028 57.821 55.803 -0.015 0.000 0.853 213 Q CB -0.340 28.398 28.738 0.000 0.000 0.907 213 Q HN 0.417 nan 8.270 nan 0.000 0.418 214 A N -0.173 122.635 122.820 -0.020 0.000 1.842 214 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 214 A C 2.235 179.801 177.584 -0.030 0.000 1.206 214 A CA 2.659 54.685 52.037 -0.019 0.000 0.630 214 A CB -1.664 17.324 19.000 -0.020 0.000 0.839 214 A HN 0.526 nan 8.150 nan 0.000 0.447 215 V N -0.868 119.014 119.914 -0.052 0.000 2.439 215 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 215 V C 2.250 178.321 176.094 -0.037 0.000 1.074 215 V CA 3.014 65.279 62.300 -0.058 0.000 1.076 215 V CB -1.218 30.547 31.823 -0.097 0.000 0.664 215 V HN 0.726 nan 8.190 nan 0.000 0.461 216 E N 1.209 121.391 120.200 -0.029 0.000 2.047 216 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 216 E C 1.821 178.442 176.600 0.034 0.000 0.987 216 E CA 2.011 58.405 56.400 -0.009 0.000 0.799 216 E CB -0.618 29.075 29.700 -0.012 0.000 0.752 216 E HN 0.522 nan 8.360 nan 0.000 0.449 217 I N 0.483 121.081 120.570 0.048 0.000 2.335 217 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 217 I C 2.201 178.404 176.117 0.143 0.000 1.129 217 I CA 0.792 62.163 61.300 0.118 0.000 1.402 217 I CB -0.524 37.506 38.000 0.051 0.000 1.069 217 I HN 0.286 nan 8.210 nan 0.000 0.424 218 L N 0.211 121.457 121.223 0.039 0.000 2.005 218 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 218 L C 2.618 179.546 176.870 0.097 0.000 1.072 218 L CA 1.740 56.601 54.840 0.035 0.000 0.744 218 L CB -0.735 41.317 42.059 -0.011 0.000 0.895 218 L HN 0.113 nan 8.230 nan 0.000 0.433 219 R N -0.326 120.201 120.500 0.045 0.000 2.080 219 R HA -0.255 4.084 4.340 -0.000 0.000 0.236 219 R C 2.321 178.633 176.300 0.020 0.000 1.137 219 R CA 2.046 58.156 56.100 0.016 0.000 0.943 219 R CB -0.416 29.873 30.300 -0.019 0.000 0.846 219 R HN 0.611 nan 8.270 nan 0.000 0.431 220 E N -0.726 119.492 120.200 0.030 0.000 2.171 220 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 220 E C 1.526 178.043 176.600 -0.139 0.000 0.997 220 E CA 1.697 58.052 56.400 -0.076 0.000 0.810 220 E CB -0.031 29.680 29.700 0.019 0.000 0.738 220 E HN 0.499 nan 8.360 nan 0.000 0.467 221 H N -0.423 118.697 119.070 0.083 0.000 2.470 221 H HA 0.095 4.651 4.556 -0.000 0.000 0.289 221 H C 1.779 177.312 175.328 0.342 0.000 1.033 221 H CA 0.951 57.206 56.048 0.345 0.000 1.331 221 H CB 0.163 30.102 29.762 0.295 0.000 1.414 221 H HN 0.145 nan 8.280 nan 0.000 0.545 222 L N 0.184 121.566 121.223 0.265 0.000 2.376 222 L HA -0.084 4.256 4.340 -0.000 0.000 0.219 222 L C 2.257 179.233 176.870 0.175 0.000 1.133 222 L CA 1.381 56.319 54.840 0.163 0.000 0.816 222 L CB -0.283 41.773 42.059 -0.005 0.000 0.933 222 L HN 0.438 nan 8.230 nan 0.000 0.449 223 T N -4.452 110.133 114.554 0.052 0.000 3.014 223 T HA -0.151 4.198 4.350 -0.000 0.000 0.263 223 T C 1.564 176.290 174.700 0.042 0.000 1.078 223 T CA 0.442 62.523 62.100 -0.032 0.000 1.135 223 T CB -0.415 68.323 68.868 -0.216 0.000 0.895 223 T HN 0.165 nan 8.240 nan 0.000 0.480 224 Y N 0.663 121.052 120.300 0.149 0.000 2.716 224 Y HA 0.222 4.772 4.550 -0.000 0.000 0.302 224 Y C 0.799 176.690 175.900 -0.015 0.000 1.160 224 Y CA -0.606 57.508 58.100 0.024 0.000 1.362 224 Y CB -0.974 37.436 38.460 -0.082 0.000 0.988 224 Y HN 0.293 nan 8.280 nan 0.000 0.546 225 F N -1.146 118.870 119.950 0.110 0.000 2.660 225 F HA 0.066 4.593 4.527 -0.000 0.000 0.297 225 F C 1.917 177.742 175.800 0.041 0.000 1.132 225 F CA -0.182 57.860 58.000 0.069 0.000 1.372 225 F CB -0.502 38.529 39.000 0.052 0.000 1.003 225 F HN -0.008 nan 8.300 nan 0.000 0.524 226 S N -0.426 115.372 115.700 0.163 0.000 2.317 226 S HA -0.033 4.437 4.470 -0.000 0.000 0.212 226 S C 0.727 175.366 174.600 0.065 0.000 1.030 226 S CA 0.288 58.547 58.200 0.098 0.000 0.970 226 S CB -0.608 62.628 63.200 0.060 0.000 0.928 226 S HN 0.317 nan 8.310 nan 0.000 0.451 227 N N 4.049 122.775 118.700 0.045 0.000 2.439 227 N HA 0.378 5.118 4.740 -0.000 0.000 0.243 227 N C -2.854 172.665 175.510 0.015 0.000 1.088 227 N CA -0.909 52.157 53.050 0.026 0.000 0.940 227 N CB 0.453 38.951 38.487 0.019 0.000 1.180 227 N HN 0.296 nan 8.380 nan 0.000 0.505 228 P HA 0.151 nan 4.420 nan 0.000 0.271 228 P C -0.305 176.996 177.300 0.001 0.000 1.244 228 P CA 0.011 63.118 63.100 0.011 0.000 0.793 228 P CB 0.705 32.417 31.700 0.021 0.000 0.984 229 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 229 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481