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 1iw7_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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N -1.088 120.132 121.223 -0.006 0.000 2.145 2 L HA 0.315 4.655 4.340 0.000 0.000 0.201 2 L C 1.351 178.217 176.870 -0.007 0.000 1.075 2 L CA 1.619 56.455 54.840 -0.006 0.000 0.773 2 L CB -0.860 41.196 42.059 -0.005 0.000 0.936 2 L HN 0.901 nan 8.230 nan 0.000 0.451 3 D N -0.478 119.917 120.400 -0.009 0.000 2.648 3 D HA -0.011 4.629 4.640 0.000 0.000 0.261 3 D C 2.058 178.349 176.300 -0.014 0.000 1.261 3 D CA 1.069 55.062 54.000 -0.011 0.000 1.011 3 D CB 0.139 40.933 40.800 -0.011 0.000 1.092 3 D HN 0.081 nan 8.370 nan 0.000 0.417 4 S N -1.052 114.637 115.700 -0.017 0.000 2.425 4 S HA 0.039 4.509 4.470 0.000 0.000 0.225 4 S C 1.668 176.252 174.600 -0.026 0.000 1.024 4 S CA 0.543 58.729 58.200 -0.024 0.000 0.951 4 S CB -0.038 63.146 63.200 -0.027 0.000 0.796 4 S HN 0.072 nan 8.310 nan 0.000 0.498 5 K N 1.291 121.679 120.400 -0.021 0.000 2.067 5 K HA 0.182 4.502 4.320 0.000 0.000 0.203 5 K C 1.757 178.349 176.600 -0.013 0.000 1.048 5 K CA 0.551 56.827 56.287 -0.019 0.000 0.954 5 K CB -0.407 32.084 32.500 -0.016 0.000 0.737 5 K HN 0.157 nan 8.250 nan 0.000 0.444 6 L N 1.618 122.835 121.223 -0.010 0.000 2.362 6 L HA -0.030 4.310 4.340 0.000 0.000 0.219 6 L C 1.455 178.321 176.870 -0.005 0.000 1.134 6 L CA 1.608 56.445 54.840 -0.006 0.000 0.807 6 L CB -0.381 41.676 42.059 -0.004 0.000 0.927 6 L HN 0.092 nan 8.230 nan 0.000 0.447 7 K N 0.097 120.491 120.400 -0.010 0.000 2.569 7 K HA 0.130 4.450 4.320 0.000 0.000 0.193 7 K C 0.616 177.209 176.600 -0.013 0.000 1.026 7 K CA 0.306 56.586 56.287 -0.012 0.000 1.093 7 K CB -0.196 32.293 32.500 -0.018 0.000 0.849 7 K HN 0.371 nan 8.250 nan 0.000 0.509 8 A N 2.104 124.920 122.820 -0.008 0.000 2.448 8 A HA 0.200 4.520 4.320 0.000 0.000 0.239 8 A C -2.157 175.435 177.584 0.014 0.000 1.080 8 A CA -1.044 50.991 52.037 -0.003 0.000 0.779 8 A CB -0.238 18.763 19.000 0.002 0.000 1.026 8 A HN 0.223 nan 8.150 nan 0.000 0.499 9 P HA 0.087 nan 4.420 nan 0.000 0.256 9 P C -0.729 176.622 177.300 0.085 0.000 1.173 9 P CA 0.407 63.539 63.100 0.054 0.000 0.768 9 P CB 0.214 31.959 31.700 0.074 0.000 0.758 10 V N 6.233 126.190 119.914 0.072 0.000 2.299 10 V HA 0.110 4.230 4.120 0.000 0.000 0.255 10 V C 0.362 176.532 176.094 0.126 0.000 1.100 10 V CA -0.327 62.026 62.300 0.087 0.000 0.938 10 V CB -0.935 30.916 31.823 0.047 0.000 1.139 10 V HN 0.452 nan 8.190 nan 0.000 0.490 11 F N 4.589 124.556 119.950 0.028 0.000 2.512 11 F HA 0.260 4.787 4.527 0.000 0.000 0.350 11 F C 0.985 176.814 175.800 0.048 0.000 1.212 11 F CA 0.299 58.329 58.000 0.050 0.000 1.099 11 F CB 0.428 39.460 39.000 0.053 0.000 1.238 11 F HN 0.479 nan 8.300 nan 0.000 0.600 12 T N 5.288 119.862 114.554 0.033 0.000 2.867 12 T HA 0.649 4.999 4.350 0.000 0.000 0.282 12 T C -0.749 173.926 174.700 -0.041 0.000 1.000 12 T CA -0.583 61.542 62.100 0.042 0.000 1.042 12 T CB 0.885 69.742 68.868 -0.019 0.000 0.973 12 T HN 0.258 nan 8.240 nan 0.000 0.465 13 V N 5.347 125.269 119.914 0.014 0.000 2.769 13 V HA 0.688 4.808 4.120 0.000 0.000 0.312 13 V C -0.022 175.940 176.094 -0.220 0.000 1.061 13 V CA -1.088 61.141 62.300 -0.119 0.000 0.931 13 V CB 1.967 33.831 31.823 0.069 0.000 1.010 13 V HN 0.862 nan 8.190 nan 0.000 0.433 14 R N 1.171 121.426 120.500 -0.409 0.000 2.575 14 R HA 0.580 4.920 4.340 0.000 0.000 0.292 14 R C -1.177 174.808 176.300 -0.526 0.000 1.246 14 R CA -0.242 55.626 56.100 -0.386 0.000 0.973 14 R CB 1.950 32.031 30.300 -0.365 0.000 1.187 14 R HN 0.794 nan 8.270 nan 0.000 0.478 15 T N 2.528 116.857 114.554 -0.376 0.000 2.928 15 T HA 0.303 4.653 4.350 0.000 0.000 0.296 15 T C -1.394 173.173 174.700 -0.221 0.000 1.000 15 T CA -0.635 61.252 62.100 -0.354 0.000 0.989 15 T CB 1.056 69.773 68.868 -0.251 0.000 1.005 15 T HN 0.344 nan 8.240 nan 0.000 0.442 16 Q N 2.901 122.575 119.800 -0.211 0.000 2.309 16 Q HA 0.592 4.932 4.340 0.000 0.000 0.270 16 Q C 0.349 176.312 176.000 -0.063 0.000 1.023 16 Q CA -0.717 55.019 55.803 -0.112 0.000 0.758 16 Q CB 1.490 30.169 28.738 -0.098 0.000 1.247 16 Q HN 1.235 nan 8.270 nan 0.000 0.455 17 G N 2.344 111.123 108.800 -0.035 0.000 2.785 17 G HA2 -0.295 3.665 3.960 0.000 0.000 0.685 17 G HA3 -0.295 3.665 3.960 0.000 0.000 0.685 17 G C 0.378 175.276 174.900 -0.003 0.000 1.480 17 G CA -0.357 44.738 45.100 -0.009 0.000 0.915 17 G HN 0.701 nan 8.290 nan 0.000 0.576 18 R N 0.685 121.195 120.500 0.017 0.000 2.285 18 R HA -0.008 4.332 4.340 0.000 0.000 0.213 18 R C 1.804 178.132 176.300 0.047 0.000 1.068 18 R CA 1.694 57.813 56.100 0.032 0.000 1.004 18 R CB 0.045 30.367 30.300 0.037 0.000 0.873 18 R HN 0.622 nan 8.270 nan 0.000 0.467 19 E N 0.607 120.831 120.200 0.041 0.000 2.021 19 E HA -0.017 4.333 4.350 0.000 0.000 0.191 19 E C 0.221 176.834 176.600 0.021 0.000 0.971 19 E CA 0.790 57.222 56.400 0.053 0.000 0.825 19 E CB -0.192 29.540 29.700 0.053 0.000 0.788 19 E HN 0.270 nan 8.360 nan 0.000 0.460 20 Y N -0.240 119.899 120.300 -0.268 0.000 2.301 20 Y HA 0.479 5.029 4.550 0.000 0.000 0.325 20 Y C -0.128 175.578 175.900 -0.323 0.000 1.203 20 Y CA -0.444 57.365 58.100 -0.485 0.000 1.255 20 Y CB 1.075 39.166 38.460 -0.614 0.000 1.232 20 Y HN 0.081 nan 8.280 nan 0.000 0.501 21 G N 5.620 114.182 108.800 -0.396 0.000 2.267 21 G HA2 0.183 4.143 3.960 0.000 0.000 0.285 21 G HA3 0.183 4.143 3.960 0.000 0.000 0.285 21 G C -1.824 172.593 174.900 -0.805 0.000 1.323 21 G CA -0.715 44.005 45.100 -0.633 0.000 1.306 21 G HN 0.662 nan 8.290 nan 0.000 0.617 22 E N 0.655 120.247 120.200 -1.012 0.000 2.349 22 E HA 0.547 4.897 4.350 0.000 0.000 0.265 22 E C -1.066 174.989 176.600 -0.907 0.000 1.064 22 E CA -0.135 55.872 56.400 -0.656 0.000 0.886 22 E CB 1.471 30.873 29.700 -0.497 0.000 1.036 22 E HN 0.332 nan 8.360 nan 0.000 0.413 23 F N 0.866 120.718 119.950 -0.164 0.000 2.671 23 F HA 0.241 4.768 4.527 0.000 0.000 0.332 23 F C -0.514 175.101 175.800 -0.307 0.000 1.189 23 F CA -0.810 57.018 58.000 -0.287 0.000 0.988 23 F CB 1.213 40.054 39.000 -0.265 0.000 1.258 23 F HN 0.093 nan 8.300 nan 0.000 0.471 24 V N 4.357 124.136 119.914 -0.224 0.000 2.732 24 V HA 0.637 4.757 4.120 0.000 0.000 0.310 24 V C -0.659 175.293 176.094 -0.237 0.000 1.053 24 V CA -0.926 61.275 62.300 -0.165 0.000 0.957 24 V CB 2.271 34.028 31.823 -0.111 0.000 1.018 24 V HN 0.645 nan 8.190 nan 0.000 0.452 25 L N 3.927 125.078 121.223 -0.120 0.000 2.752 25 L HA 0.579 4.919 4.340 0.000 0.000 0.257 25 L C -1.020 175.844 176.870 -0.010 0.000 0.968 25 L CA 0.084 54.879 54.840 -0.075 0.000 0.953 25 L CB 1.097 43.105 42.059 -0.085 0.000 1.286 25 L HN 0.904 nan 8.230 nan 0.000 0.443 26 E N 5.072 125.273 120.200 0.002 0.000 2.430 26 E HA 0.628 4.978 4.350 0.000 0.000 0.279 26 E C -3.126 173.479 176.600 0.008 0.000 1.003 26 E CA -1.934 54.471 56.400 0.009 0.000 0.801 26 E CB 2.504 32.209 29.700 0.009 0.000 1.313 26 E HN 0.221 nan 8.360 nan 0.000 0.459 27 P HA 0.463 nan 4.420 nan 0.000 0.276 27 P C -0.807 176.482 177.300 -0.018 0.000 1.252 27 P CA -0.443 62.654 63.100 -0.005 0.000 0.802 27 P CB 0.628 32.321 31.700 -0.011 0.000 1.035 28 L N 0.737 121.950 121.223 -0.017 0.000 2.436 28 L HA 0.332 4.672 4.340 0.000 0.000 0.268 28 L C 0.491 177.325 176.870 -0.060 0.000 0.974 28 L CA -0.980 53.833 54.840 -0.046 0.000 0.826 28 L CB 1.940 44.023 42.059 0.041 0.000 1.291 28 L HN 0.288 nan 8.230 nan 0.000 0.406 29 E N 1.443 121.521 120.200 -0.204 0.000 2.455 29 E HA 0.001 4.351 4.350 0.000 0.000 0.259 29 E C -0.024 176.625 176.600 0.082 0.000 1.245 29 E CA -0.165 56.154 56.400 -0.136 0.000 1.013 29 E CB 0.436 29.960 29.700 -0.293 0.000 0.978 29 E HN 0.360 nan 8.360 nan 0.000 0.479 30 R N -0.277 120.302 120.500 0.131 0.000 2.488 30 R HA -0.005 4.335 4.340 0.000 0.000 0.317 30 R C 0.749 177.222 176.300 0.288 0.000 0.941 30 R CA 1.312 57.521 56.100 0.181 0.000 1.076 30 R CB -0.615 29.759 30.300 0.123 0.000 0.917 30 R HN 0.710 nan 8.270 nan 0.000 0.407 31 G N 3.666 112.587 108.800 0.201 0.000 2.221 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 31 G C 0.084 175.035 174.900 0.084 0.000 1.041 31 G CA 0.261 45.434 45.100 0.123 0.000 0.807 31 G HN 0.627 nan 8.290 nan 0.000 0.502 32 F N 0.094 120.052 119.950 0.014 0.000 2.453 32 F HA 0.279 4.806 4.527 0.000 0.000 0.284 32 F C 2.696 178.491 175.800 -0.008 0.000 1.065 32 F CA 1.361 59.361 58.000 0.000 0.000 1.411 32 F CB -0.485 38.515 39.000 -0.001 0.000 1.131 32 F HN 0.197 nan 8.300 nan 0.000 0.582 33 G N 0.383 109.305 108.800 0.203 0.000 2.505 33 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 33 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 33 G C 1.726 176.648 174.900 0.037 0.000 1.145 33 G CA 1.690 46.859 45.100 0.115 0.000 0.761 33 G HN 0.236 nan 8.290 nan 0.000 0.571 34 V N 0.702 120.657 119.914 0.069 0.000 2.261 34 V HA -0.188 3.932 4.120 0.000 0.000 0.246 34 V C 3.080 179.093 176.094 -0.135 0.000 1.047 34 V CA 2.373 64.702 62.300 0.049 0.000 1.015 34 V CB -1.279 30.617 31.823 0.122 0.000 0.642 34 V HN 0.386 nan 8.190 nan 0.000 0.446 35 T N 0.529 115.001 114.554 -0.137 0.000 2.737 35 T HA -0.183 4.167 4.350 0.000 0.000 0.269 35 T C 1.777 176.362 174.700 -0.192 0.000 1.040 35 T CA 1.760 63.729 62.100 -0.218 0.000 1.142 35 T CB -0.280 68.329 68.868 -0.432 0.000 0.861 35 T HN 0.294 nan 8.240 nan 0.000 0.456 36 L N 0.009 121.143 121.223 -0.149 0.000 2.071 36 L HA 0.168 4.508 4.340 0.000 0.000 0.201 36 L C 3.125 179.842 176.870 -0.255 0.000 1.076 36 L CA 1.096 55.861 54.840 -0.126 0.000 0.755 36 L CB -1.180 40.863 42.059 -0.027 0.000 0.915 36 L HN 0.306 nan 8.230 nan 0.000 0.445 37 G N 0.103 108.659 108.800 -0.406 0.000 2.513 37 G HA2 -0.381 3.579 3.960 0.000 0.000 0.219 37 G HA3 -0.381 3.579 3.960 0.000 0.000 0.219 37 G C 1.347 175.681 174.900 -0.944 0.000 1.160 37 G CA 1.345 45.997 45.100 -0.747 0.000 0.767 37 G HN 0.414 nan 8.290 nan 0.000 0.571 38 N N 0.873 119.003 118.700 -0.950 0.000 2.025 38 N HA -0.087 4.653 4.740 0.000 0.000 0.194 38 N C -0.259 175.127 175.510 -0.207 0.000 1.044 38 N CA 1.440 54.204 53.050 -0.476 0.000 0.851 38 N CB -0.333 38.036 38.487 -0.196 0.000 1.036 38 N HN 0.178 nan 8.380 nan 0.000 0.422 39 P HA -0.086 nan 4.420 nan 0.000 0.216 39 P C 1.484 178.734 177.300 -0.084 0.000 1.153 39 P CA 0.963 64.005 63.100 -0.097 0.000 0.848 39 P CB -0.035 31.616 31.700 -0.082 0.000 0.787 40 L N -0.824 120.333 121.223 -0.110 0.000 2.079 40 L HA -0.195 4.145 4.340 0.000 0.000 0.210 40 L C 2.772 179.620 176.870 -0.037 0.000 1.081 40 L CA 1.502 56.298 54.840 -0.073 0.000 0.752 40 L CB -0.696 41.310 42.059 -0.088 0.000 0.896 40 L HN -0.036 nan 8.230 nan 0.000 0.433 41 R N 0.687 121.162 120.500 -0.041 0.000 2.075 41 R HA -0.135 4.205 4.340 0.000 0.000 0.232 41 R C 2.399 178.725 176.300 0.044 0.000 1.126 41 R CA 1.209 57.338 56.100 0.049 0.000 0.963 41 R CB -0.071 30.311 30.300 0.135 0.000 0.858 41 R HN 0.289 nan 8.270 nan 0.000 0.435 42 R N 0.095 120.604 120.500 0.015 0.000 2.115 42 R HA -0.049 4.291 4.340 0.000 0.000 0.230 42 R C 2.141 178.446 176.300 0.008 0.000 1.111 42 R CA 1.028 57.136 56.100 0.014 0.000 0.976 42 R CB -0.073 30.225 30.300 -0.003 0.000 0.870 42 R HN 0.268 nan 8.270 nan 0.000 0.445 43 I N 0.644 121.212 120.570 -0.003 0.000 2.235 43 I HA -0.168 4.003 4.170 0.000 0.000 0.241 43 I C 2.281 178.413 176.117 0.025 0.000 1.085 43 I CA 1.083 62.382 61.300 -0.001 0.000 1.378 43 I CB -1.111 36.880 38.000 -0.016 0.000 1.076 43 I HN 0.138 nan 8.210 nan 0.000 0.415 44 L N 0.331 121.573 121.223 0.031 0.000 2.197 44 L HA -0.230 4.110 4.340 0.000 0.000 0.215 44 L C 2.451 179.361 176.870 0.068 0.000 1.095 44 L CA 1.361 56.232 54.840 0.052 0.000 0.764 44 L CB -0.372 41.728 42.059 0.068 0.000 0.897 44 L HN 0.237 nan 8.230 nan 0.000 0.436 45 L N -2.202 119.058 121.223 0.062 0.000 2.298 45 L HA -0.000 4.340 4.340 0.000 0.000 0.209 45 L C 2.424 179.339 176.870 0.075 0.000 1.084 45 L CA 0.872 55.751 54.840 0.065 0.000 0.816 45 L CB -0.198 41.890 42.059 0.049 0.000 0.967 45 L HN 0.250 nan 8.230 nan 0.000 0.460 46 S N -2.194 113.547 115.700 0.069 0.000 2.591 46 S HA 0.055 4.525 4.470 0.000 0.000 0.235 46 S C 1.908 176.561 174.600 0.089 0.000 1.074 46 S CA 0.367 58.618 58.200 0.085 0.000 0.925 46 S CB 0.049 63.287 63.200 0.064 0.000 0.818 46 S HN 0.164 nan 8.310 nan 0.000 0.535 47 S N 1.995 117.732 115.700 0.062 0.000 2.414 47 S HA 0.316 4.786 4.470 0.000 0.000 0.227 47 S C 0.780 175.417 174.600 0.061 0.000 1.022 47 S CA 0.098 58.334 58.200 0.059 0.000 0.958 47 S CB -0.549 62.677 63.200 0.043 0.000 0.797 47 S HN 0.458 nan 8.310 nan 0.000 0.493 48 I N 4.285 124.892 120.570 0.061 0.000 2.818 48 I HA 0.030 4.200 4.170 0.000 0.000 0.285 48 I C -2.322 173.834 176.117 0.066 0.000 1.160 48 I CA -1.572 59.762 61.300 0.056 0.000 1.370 48 I CB -0.181 37.854 38.000 0.058 0.000 1.440 48 I HN 0.032 nan 8.210 nan 0.000 0.555 49 P HA 0.088 nan 4.420 nan 0.000 0.270 49 P C 0.246 177.563 177.300 0.027 0.000 1.216 49 P CA -0.024 63.085 63.100 0.015 0.000 0.788 49 P CB 0.595 32.285 31.700 -0.016 0.000 0.883 50 G N -1.147 107.655 108.800 0.003 0.000 2.554 50 G HA2 0.639 4.599 3.960 0.000 0.000 0.306 50 G HA3 0.639 4.599 3.960 0.000 0.000 0.306 50 G C -1.695 173.203 174.900 -0.004 0.000 1.320 50 G CA -0.459 44.666 45.100 0.042 0.000 0.800 50 G HN 0.647 nan 8.290 nan 0.000 0.481 51 T N -2.982 111.597 114.554 0.042 0.000 2.971 51 T HA 0.901 5.251 4.350 0.000 0.000 0.304 51 T C -0.531 174.268 174.700 0.165 0.000 1.038 51 T CA 0.071 62.191 62.100 0.033 0.000 1.007 51 T CB 1.598 70.257 68.868 -0.348 0.000 1.055 51 T HN 2.274 nan 8.240 nan 0.000 0.451 52 A N 2.181 125.173 122.820 0.287 0.000 2.605 52 A HA 0.699 5.019 4.320 0.000 0.000 0.294 52 A C -0.443 177.251 177.584 0.183 0.000 1.062 52 A CA -0.934 51.214 52.037 0.186 0.000 0.682 52 A CB 1.250 20.319 19.000 0.116 0.000 1.278 52 A HN 1.121 nan 8.150 nan 0.000 0.410 53 V N 1.352 121.327 119.914 0.101 0.000 2.681 53 V HA 0.120 4.240 4.120 0.000 0.000 0.306 53 V C 1.283 177.453 176.094 0.127 0.000 1.077 53 V CA 1.576 63.930 62.300 0.090 0.000 1.224 53 V CB 0.797 32.651 31.823 0.051 0.000 0.879 53 V HN 1.042 nan 8.190 nan 0.000 0.494 54 T N 2.309 116.949 114.554 0.144 0.000 2.959 54 T HA 0.216 4.567 4.350 0.000 0.000 0.254 54 T C 0.411 175.168 174.700 0.095 0.000 1.003 54 T CA 0.804 63.032 62.100 0.213 0.000 0.950 54 T CB 0.256 69.249 68.868 0.209 0.000 1.090 54 T HN 0.693 nan 8.240 nan 0.000 0.503 55 S N -0.169 115.560 115.700 0.048 0.000 2.567 55 S HA 0.690 5.160 4.470 0.000 0.000 0.270 55 S C -2.028 172.603 174.600 0.052 0.000 1.152 55 S CA -0.502 57.711 58.200 0.022 0.000 0.835 55 S CB 1.638 64.816 63.200 -0.037 0.000 1.115 55 S HN -0.020 nan 8.310 nan 0.000 0.459 56 V N 3.227 123.179 119.914 0.063 0.000 2.888 56 V HA 0.570 4.690 4.120 0.000 0.000 0.309 56 V C -1.730 174.443 176.094 0.131 0.000 1.114 56 V CA -0.670 61.684 62.300 0.089 0.000 0.940 56 V CB 1.937 33.794 31.823 0.056 0.000 1.021 56 V HN 0.866 nan 8.190 nan 0.000 0.426 57 Y N 5.106 125.416 120.300 0.017 0.000 2.327 57 Y HA 0.691 5.241 4.550 0.000 0.000 0.325 57 Y C -0.868 175.041 175.900 0.015 0.000 0.999 57 Y CA -0.950 57.155 58.100 0.009 0.000 1.195 57 Y CB 1.095 39.559 38.460 0.007 0.000 1.132 57 Y HN 0.470 nan 8.280 nan 0.000 0.455 58 I N 6.313 126.525 120.570 -0.596 0.000 2.428 58 I HA 0.164 4.334 4.170 0.000 0.000 0.296 58 I C 1.248 176.948 176.117 -0.694 0.000 0.985 58 I CA -0.547 60.477 61.300 -0.460 0.000 1.260 58 I CB 1.465 39.315 38.000 -0.250 0.000 1.389 58 I HN 0.907 nan 8.210 nan 0.000 0.484 59 E N 4.605 124.597 120.200 -0.347 0.000 2.237 59 E HA -0.309 4.041 4.350 0.000 0.000 0.249 59 E C 0.105 176.588 176.600 -0.196 0.000 1.035 59 E CA 2.245 58.532 56.400 -0.188 0.000 0.992 59 E CB -0.145 29.508 29.700 -0.079 0.000 0.899 59 E HN 0.621 nan 8.360 nan 0.000 0.525 60 D N 0.183 120.501 120.400 -0.138 0.000 2.369 60 D HA 0.145 4.785 4.640 0.000 0.000 0.211 60 D C -0.214 176.034 176.300 -0.086 0.000 1.077 60 D CA 0.001 53.955 54.000 -0.077 0.000 0.842 60 D CB 0.818 41.597 40.800 -0.035 0.000 0.947 60 D HN -0.002 nan 8.370 nan 0.000 0.509 61 V N 2.219 122.043 119.914 -0.150 0.000 2.614 61 V HA 0.001 4.121 4.120 0.000 0.000 0.291 61 V C 1.296 177.349 176.094 -0.068 0.000 1.049 61 V CA -0.014 62.228 62.300 -0.097 0.000 1.038 61 V CB 1.345 33.098 31.823 -0.117 0.000 0.980 61 V HN -0.016 nan 8.190 nan 0.000 0.481 62 L N 2.697 123.955 121.223 0.059 0.000 2.445 62 L HA 0.451 4.791 4.340 0.000 0.000 0.207 62 L C 0.711 177.658 176.870 0.128 0.000 1.053 62 L CA 0.652 55.566 54.840 0.125 0.000 0.841 62 L CB -0.858 41.341 42.059 0.234 0.000 1.074 62 L HN 0.570 nan 8.230 nan 0.000 0.479 63 H N -0.350 118.721 119.070 0.001 0.000 2.559 63 H HA 0.348 4.905 4.556 0.000 0.000 0.343 63 H C 0.603 175.883 175.328 -0.080 0.000 1.209 63 H CA -0.649 55.406 56.048 0.011 0.000 1.287 63 H CB 1.032 30.856 29.762 0.103 0.000 1.650 63 H HN 0.035 nan 8.280 nan 0.000 0.567 64 E N 0.465 120.611 120.200 -0.089 0.000 2.204 64 E HA -0.073 4.277 4.350 0.000 0.000 0.194 64 E C 0.163 176.431 176.600 -0.553 0.000 0.989 64 E CA 0.847 56.970 56.400 -0.461 0.000 0.824 64 E CB 0.116 29.287 29.700 -0.882 0.000 0.756 64 E HN 0.484 nan 8.360 nan 0.000 0.477 65 F N 0.050 120.046 119.950 0.078 0.000 2.668 65 F HA 0.252 4.779 4.527 0.000 0.000 0.297 65 F C 0.603 176.411 175.800 0.013 0.000 1.124 65 F CA -0.533 57.491 58.000 0.040 0.000 1.353 65 F CB 0.693 39.716 39.000 0.038 0.000 0.992 65 F HN -0.225 nan 8.300 nan 0.000 0.524 66 S N -0.292 115.471 115.700 0.105 0.000 2.707 66 S HA 0.467 4.937 4.470 0.000 0.000 0.276 66 S C 0.183 174.800 174.600 0.028 0.000 1.179 66 S CA -0.488 57.745 58.200 0.054 0.000 0.992 66 S CB 1.624 64.838 63.200 0.023 0.000 1.030 66 S HN 0.178 nan 8.310 nan 0.000 0.554 67 T N 1.027 115.589 114.554 0.013 0.000 2.861 67 T HA 0.619 4.969 4.350 0.000 0.000 0.287 67 T C -0.907 173.787 174.700 -0.010 0.000 1.003 67 T CA -0.671 61.431 62.100 0.003 0.000 0.977 67 T CB 0.095 68.969 68.868 0.009 0.000 0.996 67 T HN 0.406 nan 8.240 nan 0.000 0.448 68 I N 6.520 127.080 120.570 -0.018 0.000 2.331 68 I HA 0.353 4.523 4.170 0.000 0.000 0.292 68 I C -2.075 174.030 176.117 -0.020 0.000 0.998 68 I CA -2.579 58.706 61.300 -0.025 0.000 1.267 68 I CB 1.702 39.680 38.000 -0.037 0.000 1.386 68 I HN 0.462 nan 8.210 nan 0.000 0.476 69 P HA 0.045 nan 4.420 nan 0.000 0.267 69 P C 0.877 178.168 177.300 -0.015 0.000 1.200 69 P CA 0.531 63.623 63.100 -0.014 0.000 0.772 69 P CB 0.596 32.288 31.700 -0.013 0.000 0.855 70 G N 0.710 109.504 108.800 -0.011 0.000 2.196 70 G HA2 -0.228 3.732 3.960 0.000 0.000 0.268 70 G HA3 -0.228 3.732 3.960 0.000 0.000 0.268 70 G C -0.026 174.866 174.900 -0.013 0.000 0.975 70 G CA 0.184 45.278 45.100 -0.011 0.000 0.648 70 G HN 0.527 nan 8.290 nan 0.000 0.538 71 V N 1.340 121.245 119.914 -0.016 0.000 2.326 71 V HA 0.375 4.495 4.120 0.000 0.000 0.281 71 V C 1.443 177.530 176.094 -0.012 0.000 1.015 71 V CA 0.065 62.353 62.300 -0.020 0.000 0.823 71 V CB 1.387 33.192 31.823 -0.030 0.000 1.009 71 V HN 0.360 nan 8.190 nan 0.000 0.436 72 K N 3.428 123.825 120.400 -0.005 0.000 1.987 72 K HA -0.136 4.184 4.320 0.000 0.000 0.216 72 K C 1.009 177.611 176.600 0.003 0.000 1.051 72 K CA 1.489 57.778 56.287 0.004 0.000 0.942 72 K CB 0.190 32.699 32.500 0.015 0.000 0.722 72 K HN 0.828 nan 8.250 nan 0.000 0.444 73 E N 1.615 121.813 120.200 -0.002 0.000 2.425 73 E HA -0.042 4.308 4.350 0.000 0.000 0.258 73 E C -0.494 176.104 176.600 -0.003 0.000 1.151 73 E CA 0.059 56.458 56.400 -0.001 0.000 0.958 73 E CB 0.290 29.983 29.700 -0.011 0.000 0.968 73 E HN 0.202 nan 8.360 nan 0.000 0.451 74 D N -0.624 119.779 120.400 0.005 0.000 2.217 74 D HA 0.136 4.776 4.640 0.000 0.000 0.248 74 D C 1.018 177.315 176.300 -0.005 0.000 1.008 74 D CA -0.665 53.339 54.000 0.007 0.000 0.914 74 D CB 1.603 42.419 40.800 0.028 0.000 1.182 74 D HN 0.102 nan 8.370 nan 0.000 0.451 75 V N 2.125 122.029 119.914 -0.016 0.000 2.380 75 V HA -0.235 3.885 4.120 0.000 0.000 0.251 75 V C 2.155 178.224 176.094 -0.043 0.000 1.063 75 V CA 1.482 63.759 62.300 -0.037 0.000 1.055 75 V CB -0.569 31.218 31.823 -0.059 0.000 0.657 75 V HN 0.551 nan 8.190 nan 0.000 0.455 76 V N -0.546 119.346 119.914 -0.036 0.000 2.515 76 V HA -0.217 3.903 4.120 0.000 0.000 0.250 76 V C 2.360 178.452 176.094 -0.003 0.000 1.058 76 V CA 1.963 64.243 62.300 -0.034 0.000 1.064 76 V CB -0.548 31.280 31.823 0.008 0.000 0.675 76 V HN 0.597 nan 8.190 nan 0.000 0.461 77 E N -0.146 120.059 120.200 0.008 0.000 2.216 77 E HA -0.064 4.286 4.350 0.000 0.000 0.192 77 E C 2.151 178.757 176.600 0.010 0.000 0.988 77 E CA 0.710 57.120 56.400 0.015 0.000 0.834 77 E CB 0.052 29.764 29.700 0.019 0.000 0.772 77 E HN 0.624 nan 8.360 nan 0.000 0.479 78 I N 1.217 121.787 120.570 -0.001 0.000 2.193 78 I HA -0.232 3.938 4.170 0.000 0.000 0.240 78 I C 2.569 178.694 176.117 0.013 0.000 1.084 78 I CA 0.815 62.114 61.300 -0.001 0.000 1.365 78 I CB -0.480 37.512 38.000 -0.014 0.000 1.064 78 I HN 0.161 nan 8.210 nan 0.000 0.410 79 I N -0.800 119.770 120.570 0.001 0.000 2.567 79 I HA -0.221 3.949 4.170 0.000 0.000 0.257 79 I C 2.325 178.450 176.117 0.014 0.000 1.184 79 I CA 1.431 62.735 61.300 0.006 0.000 1.451 79 I CB -0.355 37.632 38.000 -0.022 0.000 1.089 79 I HN 0.134 nan 8.210 nan 0.000 0.441 80 L N 1.445 122.676 121.223 0.014 0.000 2.044 80 L HA -0.074 4.266 4.340 0.000 0.000 0.205 80 L C 2.224 179.113 176.870 0.032 0.000 1.075 80 L CA 1.802 56.655 54.840 0.023 0.000 0.747 80 L CB -0.699 41.374 42.059 0.023 0.000 0.903 80 L HN 0.217 nan 8.230 nan 0.000 0.435 81 N N -0.938 117.782 118.700 0.035 0.000 2.205 81 N HA -0.179 4.561 4.740 0.000 0.000 0.186 81 N C 1.762 177.306 175.510 0.056 0.000 1.015 81 N CA 1.098 54.175 53.050 0.046 0.000 0.862 81 N CB -0.194 38.318 38.487 0.042 0.000 0.986 81 N HN 0.248 nan 8.380 nan 0.000 0.429 82 L N 0.399 121.656 121.223 0.057 0.000 2.201 82 L HA -0.109 4.231 4.340 0.000 0.000 0.212 82 L C 1.805 178.701 176.870 0.043 0.000 1.105 82 L CA 1.008 55.886 54.840 0.062 0.000 0.775 82 L CB -0.170 41.929 42.059 0.068 0.000 0.913 82 L HN 0.145 nan 8.230 nan 0.000 0.440 83 K N -0.348 120.075 120.400 0.037 0.000 2.283 83 K HA -0.189 4.131 4.320 0.000 0.000 0.202 83 K C 1.814 178.434 176.600 0.035 0.000 1.048 83 K CA 0.789 57.095 56.287 0.031 0.000 0.948 83 K CB 0.043 32.562 32.500 0.032 0.000 0.742 83 K HN 0.064 nan 8.250 nan 0.000 0.458 84 E N 0.726 120.950 120.200 0.041 0.000 2.371 84 E HA -0.023 4.327 4.350 0.000 0.000 0.194 84 E C -0.226 176.401 176.600 0.044 0.000 1.012 84 E CA 0.047 56.473 56.400 0.044 0.000 0.860 84 E CB 0.145 29.875 29.700 0.051 0.000 0.811 84 E HN 0.033 nan 8.360 nan 0.000 0.502 85 L N 1.018 122.265 121.223 0.040 0.000 2.418 85 L HA 0.178 4.518 4.340 0.000 0.000 0.274 85 L C -0.616 176.262 176.870 0.013 0.000 1.135 85 L CA -0.059 54.797 54.840 0.027 0.000 0.870 85 L CB 1.082 43.142 42.059 0.001 0.000 1.154 85 L HN -0.135 nan 8.230 nan 0.000 0.462 86 V N 7.650 127.571 119.914 0.012 0.000 2.334 86 V HA 0.643 4.763 4.120 0.000 0.000 0.281 86 V C -0.316 175.766 176.094 -0.019 0.000 1.016 86 V CA -0.091 62.209 62.300 0.001 0.000 0.832 86 V CB 1.544 33.375 31.823 0.013 0.000 0.999 86 V HN 0.813 nan 8.190 nan 0.000 0.439 87 V N 4.780 124.667 119.914 -0.046 0.000 3.193 87 V HA 0.803 4.923 4.120 0.000 0.000 0.320 87 V C -0.384 175.616 176.094 -0.156 0.000 1.112 87 V CA -0.998 61.267 62.300 -0.058 0.000 1.026 87 V CB 1.948 33.770 31.823 -0.000 0.000 1.128 87 V HN 1.011 nan 8.190 nan 0.000 0.452 88 R N 1.565 121.980 120.500 -0.142 0.000 2.512 88 R HA 0.491 4.832 4.340 0.000 0.000 0.291 88 R C -2.140 174.096 176.300 -0.108 0.000 1.097 88 R CA -0.367 55.596 56.100 -0.228 0.000 0.940 88 R CB 1.602 31.843 30.300 -0.097 0.000 1.198 88 R HN 0.809 nan 8.270 nan 0.000 0.429 89 F N 2.788 122.738 119.950 0.001 0.000 2.523 89 F HA 0.426 4.953 4.527 0.000 0.000 0.329 89 F C 0.987 176.786 175.800 -0.001 0.000 1.061 89 F CA -1.315 56.684 58.000 -0.003 0.000 0.967 89 F CB 0.581 39.576 39.000 -0.009 0.000 1.218 89 F HN 0.297 nan 8.300 nan 0.000 0.480 90 L N 1.490 122.842 121.223 0.215 0.000 2.162 90 L HA 0.181 4.521 4.340 0.000 0.000 0.205 90 L C -0.080 176.852 176.870 0.103 0.000 1.086 90 L CA 1.164 56.073 54.840 0.115 0.000 0.778 90 L CB -0.616 41.491 42.059 0.080 0.000 0.928 90 L HN 0.927 nan 8.230 nan 0.000 0.446 91 N N -4.394 114.376 118.700 0.117 0.000 2.610 91 N HA 0.381 5.121 4.740 0.000 0.000 0.264 91 N C -2.438 173.117 175.510 0.075 0.000 1.348 91 N CA -1.632 51.464 53.050 0.077 0.000 0.819 91 N CB 0.475 38.987 38.487 0.043 0.000 1.521 91 N HN -0.406 nan 8.380 nan 0.000 0.497 92 P HA -0.269 nan 4.420 nan 0.000 0.222 92 P C 0.987 178.291 177.300 0.007 0.000 1.157 92 P CA 1.908 65.027 63.100 0.032 0.000 0.905 92 P CB 0.067 31.777 31.700 0.017 0.000 0.792 93 S N -1.459 114.238 115.700 -0.006 0.000 2.423 93 S HA -0.153 4.317 4.470 0.000 0.000 0.238 93 S C 0.774 175.329 174.600 -0.075 0.000 1.028 93 S CA 0.928 59.108 58.200 -0.033 0.000 1.000 93 S CB -0.873 62.310 63.200 -0.028 0.000 0.797 93 S HN 0.034 nan 8.310 nan 0.000 0.487 94 L N 1.729 122.899 121.223 -0.088 0.000 2.512 94 L HA 0.336 4.676 4.340 0.000 0.000 0.247 94 L C 1.043 177.743 176.870 -0.283 0.000 1.204 94 L CA 0.128 54.811 54.840 -0.261 0.000 1.153 94 L CB 0.412 42.253 42.059 -0.363 0.000 1.415 94 L HN 0.037 nan 8.230 nan 0.000 0.406 95 Q N -0.019 119.674 119.800 -0.179 0.000 2.061 95 Q HA 0.046 4.386 4.340 0.000 0.000 0.195 95 Q C 0.782 176.695 176.000 -0.145 0.000 0.967 95 Q CA 1.033 56.779 55.803 -0.096 0.000 0.829 95 Q CB 0.450 29.152 28.738 -0.061 0.000 0.900 95 Q HN 0.491 nan 8.270 nan 0.000 0.450 96 T N -0.026 114.415 114.554 -0.188 0.000 2.864 96 T HA 0.529 4.879 4.350 0.000 0.000 0.299 96 T C -1.380 173.187 174.700 -0.222 0.000 1.011 96 T CA -0.702 61.300 62.100 -0.163 0.000 0.975 96 T CB 0.840 69.656 68.868 -0.087 0.000 0.962 96 T HN -0.112 nan 8.240 nan 0.000 0.448 97 V N 5.604 125.352 119.914 -0.278 0.000 2.384 97 V HA 0.451 4.571 4.120 0.000 0.000 0.287 97 V C 0.533 176.561 176.094 -0.109 0.000 1.020 97 V CA -0.747 61.406 62.300 -0.246 0.000 0.850 97 V CB 1.723 33.307 31.823 -0.398 0.000 0.987 97 V HN 0.988 nan 8.190 nan 0.000 0.436 98 T N 6.617 121.129 114.554 -0.071 0.000 2.743 98 T HA 0.477 4.827 4.350 0.000 0.000 0.293 98 T C -0.264 174.435 174.700 -0.001 0.000 0.945 98 T CA -0.237 61.850 62.100 -0.023 0.000 1.030 98 T CB 0.736 69.599 68.868 -0.009 0.000 0.912 98 T HN 0.230 nan 8.240 nan 0.000 0.483 99 L N 4.407 125.629 121.223 -0.002 0.000 2.305 99 L HA 0.461 4.801 4.340 0.000 0.000 0.281 99 L C -0.269 176.734 176.870 0.223 0.000 1.085 99 L CA -0.072 54.783 54.840 0.025 0.000 0.813 99 L CB 0.661 42.569 42.059 -0.251 0.000 1.157 99 L HN 0.548 nan 8.230 nan 0.000 0.436 100 L N 5.118 126.511 121.223 0.283 0.000 2.322 100 L HA 0.683 5.023 4.340 0.000 0.000 0.279 100 L C -0.626 176.415 176.870 0.285 0.000 1.036 100 L CA -0.381 54.617 54.840 0.262 0.000 0.807 100 L CB 1.733 43.873 42.059 0.135 0.000 1.226 100 L HN 0.497 nan 8.230 nan 0.000 0.433 101 L N 3.293 124.576 121.223 0.099 0.000 2.556 101 L HA 0.548 4.888 4.340 0.000 0.000 0.257 101 L C -1.606 175.196 176.870 -0.114 0.000 0.955 101 L CA -0.521 54.224 54.840 -0.159 0.000 0.850 101 L CB 2.000 43.608 42.059 -0.752 0.000 1.398 101 L HN 0.628 nan 8.230 nan 0.000 0.412 102 K N 3.981 124.310 120.400 -0.119 0.000 2.616 102 K HA 0.800 5.120 4.320 0.000 0.000 0.255 102 K C -2.189 174.362 176.600 -0.082 0.000 0.995 102 K CA -0.262 55.979 56.287 -0.077 0.000 0.860 102 K CB 1.951 34.433 32.500 -0.030 0.000 1.264 102 K HN 0.728 nan 8.250 nan 0.000 0.451 103 A N 3.915 126.684 122.820 -0.084 0.000 2.486 103 A HA 0.665 4.985 4.320 0.000 0.000 0.300 103 A C -1.449 176.104 177.584 -0.051 0.000 1.048 103 A CA -0.709 51.285 52.037 -0.070 0.000 0.696 103 A CB 1.478 20.422 19.000 -0.092 0.000 1.278 103 A HN 0.765 nan 8.150 nan 0.000 0.405 104 E N 0.300 120.478 120.200 -0.036 0.000 2.369 104 E HA 0.660 5.010 4.350 0.000 0.000 0.270 104 E C 0.102 176.690 176.600 -0.020 0.000 0.909 104 E CA -0.381 56.003 56.400 -0.027 0.000 0.775 104 E CB 2.181 31.869 29.700 -0.020 0.000 1.270 104 E HN 1.905 nan 8.360 nan 0.000 0.445 105 G N 1.712 110.502 108.800 -0.016 0.000 2.829 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 105 G C -2.635 172.260 174.900 -0.008 0.000 1.412 105 G CA -1.264 43.830 45.100 -0.010 0.000 0.864 105 G HN 0.396 nan 8.290 nan 0.000 0.544 106 P HA 0.162 nan 4.420 nan 0.000 0.248 106 P C -0.063 177.241 177.300 0.006 0.000 1.254 106 P CA 1.058 64.160 63.100 0.003 0.000 1.252 106 P CB 0.064 31.767 31.700 0.005 0.000 1.465 107 K N 2.095 122.499 120.400 0.006 0.000 2.532 107 K HA 0.256 4.576 4.320 0.000 0.000 0.265 107 K C -0.885 175.730 176.600 0.025 0.000 0.948 107 K CA -0.641 55.653 56.287 0.012 0.000 0.842 107 K CB 1.960 34.457 32.500 -0.005 0.000 1.392 107 K HN 0.108 nan 8.250 nan 0.000 0.436 108 E N 2.703 122.941 120.200 0.064 0.000 1.986 108 E HA 0.137 4.487 4.350 0.000 0.000 0.264 108 E C -0.448 176.190 176.600 0.063 0.000 1.023 108 E CA -0.518 55.969 56.400 0.144 0.000 0.834 108 E CB 1.257 31.148 29.700 0.319 0.000 1.111 108 E HN 0.248 nan 8.360 nan 0.000 0.417 109 V N 4.296 124.174 119.914 -0.061 0.000 2.452 109 V HA -0.088 4.032 4.120 0.000 0.000 0.286 109 V C 0.518 176.559 176.094 -0.089 0.000 0.995 109 V CA 0.680 62.918 62.300 -0.103 0.000 1.116 109 V CB -0.648 31.078 31.823 -0.161 0.000 0.954 109 V HN 0.453 nan 8.190 nan 0.000 0.473 110 K N 3.597 123.995 120.400 -0.003 0.000 2.185 110 K HA 0.692 5.012 4.320 0.000 0.000 0.240 110 K C 1.231 177.884 176.600 0.088 0.000 0.983 110 K CA -0.327 56.009 56.287 0.082 0.000 0.873 110 K CB 1.591 34.170 32.500 0.133 0.000 1.118 110 K HN 0.479 nan 8.250 nan 0.000 0.441 111 A N 1.486 124.423 122.820 0.195 0.000 2.131 111 A HA -0.184 4.136 4.320 0.000 0.000 0.220 111 A C 1.919 179.715 177.584 0.353 0.000 1.158 111 A CA 1.411 53.675 52.037 0.379 0.000 0.665 111 A CB -0.657 18.518 19.000 0.292 0.000 0.795 111 A HN 0.815 nan 8.150 nan 0.000 0.460 112 R N -0.506 120.106 120.500 0.186 0.000 2.280 112 R HA -0.093 4.247 4.340 0.000 0.000 0.207 112 R C 0.199 176.570 176.300 0.119 0.000 1.043 112 R CA 1.431 57.619 56.100 0.147 0.000 1.006 112 R CB -0.517 29.839 30.300 0.094 0.000 0.885 112 R HN 0.271 nan 8.270 nan 0.000 0.467 113 D N 0.813 121.244 120.400 0.052 0.000 2.312 113 D HA -0.027 4.613 4.640 0.000 0.000 0.211 113 D C 0.024 176.269 176.300 -0.091 0.000 0.964 113 D CA 0.558 54.520 54.000 -0.064 0.000 0.877 113 D CB -0.199 40.495 40.800 -0.177 0.000 0.924 113 D HN 0.120 nan 8.370 nan 0.000 0.515 114 F N 1.161 121.128 119.950 0.029 0.000 2.529 114 F HA 0.059 4.586 4.527 0.000 0.000 0.365 114 F C 0.748 176.565 175.800 0.029 0.000 1.102 114 F CA -1.152 56.866 58.000 0.030 0.000 1.271 114 F CB 0.265 39.288 39.000 0.037 0.000 1.120 114 F HN -0.204 nan 8.300 nan 0.000 0.579 115 L N 2.986 124.328 121.223 0.198 0.000 2.499 115 L HA 0.359 4.699 4.340 0.000 0.000 0.273 115 L C -2.555 174.392 176.870 0.129 0.000 1.195 115 L CA -2.005 52.910 54.840 0.124 0.000 0.882 115 L CB -1.113 40.998 42.059 0.086 0.000 1.133 115 L HN 0.280 nan 8.230 nan 0.000 0.483 116 P HA 0.127 nan 4.420 nan 0.000 0.264 116 P C -0.715 176.620 177.300 0.060 0.000 1.193 116 P CA -0.047 63.100 63.100 0.078 0.000 0.763 116 P CB 0.730 32.467 31.700 0.061 0.000 0.810 117 V N 3.362 123.309 119.914 0.054 0.000 2.398 117 V HA 0.308 4.428 4.120 0.000 0.000 0.286 117 V C 1.345 177.457 176.094 0.031 0.000 1.026 117 V CA -0.029 62.290 62.300 0.032 0.000 0.868 117 V CB 1.023 32.856 31.823 0.016 0.000 0.982 117 V HN 0.694 nan 8.190 nan 0.000 0.443 118 A N 3.218 126.050 122.820 0.020 0.000 1.903 118 A HA -0.231 4.089 4.320 0.000 0.000 0.219 118 A C 1.634 179.234 177.584 0.026 0.000 1.191 118 A CA 2.559 54.608 52.037 0.020 0.000 0.638 118 A CB -0.417 18.590 19.000 0.010 0.000 0.823 118 A HN 0.901 nan 8.150 nan 0.000 0.451 119 D N -1.991 118.420 120.400 0.020 0.000 2.339 119 D HA 0.275 4.915 4.640 0.000 0.000 0.217 119 D C -0.387 175.966 176.300 0.088 0.000 1.050 119 D CA 0.107 54.130 54.000 0.037 0.000 0.856 119 D CB 0.453 41.257 40.800 0.007 0.000 0.922 119 D HN 0.175 nan 8.370 nan 0.000 0.518 120 V N 0.660 120.628 119.914 0.091 0.000 2.769 120 V HA 0.411 4.531 4.120 0.000 0.000 0.312 120 V C -0.296 175.868 176.094 0.117 0.000 1.061 120 V CA -1.002 61.399 62.300 0.167 0.000 0.931 120 V CB 2.177 34.109 31.823 0.182 0.000 1.010 120 V HN -0.013 nan 8.190 nan 0.000 0.433 121 E N 3.471 123.740 120.200 0.115 0.000 2.288 121 E HA 0.627 4.977 4.350 0.000 0.000 0.268 121 E C -1.688 174.944 176.600 0.053 0.000 0.885 121 E CA -0.809 55.634 56.400 0.071 0.000 0.767 121 E CB 2.344 32.076 29.700 0.054 0.000 1.220 121 E HN 0.643 nan 8.360 nan 0.000 0.427 122 I N 5.050 125.648 120.570 0.047 0.000 2.330 122 I HA 0.112 4.282 4.170 0.000 0.000 0.286 122 I C 1.046 177.187 176.117 0.039 0.000 1.025 122 I CA -0.656 60.665 61.300 0.035 0.000 1.197 122 I CB 1.269 39.297 38.000 0.048 0.000 1.358 122 I HN 0.654 nan 8.210 nan 0.000 0.467 123 M N 3.179 122.795 119.600 0.026 0.000 2.419 123 M HA 0.008 4.488 4.480 0.000 0.000 0.264 123 M C 0.878 177.202 176.300 0.040 0.000 1.082 123 M CA 0.964 56.282 55.300 0.030 0.000 1.119 123 M CB -0.764 31.848 32.600 0.019 0.000 1.398 123 M HN 0.448 nan 8.290 nan 0.000 0.453 124 N N 0.965 119.692 118.700 0.045 0.000 2.839 124 N HA 0.165 4.905 4.740 0.000 0.000 0.314 124 N C -2.033 173.528 175.510 0.085 0.000 1.449 124 N CA -1.511 51.575 53.050 0.060 0.000 1.050 124 N CB 0.582 39.101 38.487 0.054 0.000 1.364 124 N HN 0.032 nan 8.380 nan 0.000 0.512 125 P HA -0.060 nan 4.420 nan 0.000 0.212 125 P C 0.835 178.201 177.300 0.111 0.000 1.180 125 P CA 1.007 64.170 63.100 0.105 0.000 0.906 125 P CB 0.392 32.142 31.700 0.084 0.000 0.782 126 D N -0.732 119.721 120.400 0.088 0.000 2.384 126 D HA -0.055 4.585 4.640 0.000 0.000 0.222 126 D C 0.957 177.325 176.300 0.113 0.000 0.976 126 D CA 0.223 54.276 54.000 0.088 0.000 0.915 126 D CB -0.547 40.289 40.800 0.059 0.000 0.896 126 D HN 0.041 nan 8.370 nan 0.000 0.523 127 L N 1.086 122.380 121.223 0.119 0.000 2.536 127 L HA -0.068 4.272 4.340 0.000 0.000 0.294 127 L C -0.204 176.785 176.870 0.198 0.000 1.257 127 L CA 0.465 55.387 54.840 0.137 0.000 0.850 127 L CB 0.380 42.511 42.059 0.121 0.000 1.105 127 L HN -0.095 nan 8.230 nan 0.000 0.517 128 H N 4.174 123.279 119.070 0.058 0.000 2.595 128 H HA 0.383 4.939 4.556 0.000 0.000 0.313 128 H C 0.564 175.923 175.328 0.051 0.000 1.023 128 H CA -0.536 55.540 56.048 0.048 0.000 1.218 128 H CB 0.650 30.432 29.762 0.034 0.000 1.403 128 H HN 0.590 nan 8.280 nan 0.000 0.477 129 I N 2.398 122.833 120.570 -0.224 0.000 2.270 129 I HA 0.237 4.407 4.170 0.000 0.000 0.239 129 I C 0.908 176.845 176.117 -0.300 0.000 1.080 129 I CA 1.072 62.268 61.300 -0.173 0.000 1.383 129 I CB -0.685 37.264 38.000 -0.084 0.000 1.097 129 I HN 0.608 nan 8.210 nan 0.000 0.420 130 A N -0.031 122.521 122.820 -0.446 0.000 2.610 130 A HA 0.570 4.890 4.320 0.000 0.000 0.291 130 A C -0.493 176.939 177.584 -0.252 0.000 1.086 130 A CA -0.237 51.617 52.037 -0.305 0.000 0.677 130 A CB 0.928 19.836 19.000 -0.153 0.000 1.278 130 A HN 0.186 nan 8.150 nan 0.000 0.414 131 T N 0.171 114.673 114.554 -0.087 0.000 2.947 131 T HA 0.594 4.944 4.350 0.000 0.000 0.337 131 T C -0.548 174.149 174.700 -0.004 0.000 1.139 131 T CA -0.367 61.742 62.100 0.016 0.000 0.992 131 T CB -0.367 68.550 68.868 0.082 0.000 1.043 131 T HN 0.395 nan 8.240 nan 0.000 0.498 132 L N 2.550 123.766 121.223 -0.012 0.000 2.399 132 L HA 0.737 5.077 4.340 0.000 0.000 0.266 132 L C 0.609 177.477 176.870 -0.003 0.000 1.114 132 L CA -0.061 54.770 54.840 -0.015 0.000 0.804 132 L CB 1.088 43.131 42.059 -0.026 0.000 1.146 132 L HN 0.669 nan 8.230 nan 0.000 0.451 133 E N 0.202 120.399 120.200 -0.005 0.000 2.586 133 E HA 0.375 4.725 4.350 0.000 0.000 0.232 133 E C -0.895 175.703 176.600 -0.004 0.000 0.854 133 E CA -0.576 55.823 56.400 -0.001 0.000 0.938 133 E CB 0.699 30.399 29.700 0.000 0.000 1.518 133 E HN 0.355 nan 8.360 nan 0.000 0.400 134 E N -0.142 120.056 120.200 -0.003 0.000 2.398 134 E HA 0.319 4.669 4.350 0.000 0.000 0.263 134 E C 0.220 176.816 176.600 -0.006 0.000 1.046 134 E CA 0.850 57.248 56.400 -0.004 0.000 0.908 134 E CB 0.315 30.014 29.700 -0.002 0.000 0.963 134 E HN 0.757 nan 8.360 nan 0.000 0.431 135 G N 2.214 111.010 108.800 -0.007 0.000 2.305 135 G HA2 -0.239 3.721 3.960 0.000 0.000 0.287 135 G HA3 -0.239 3.721 3.960 0.000 0.000 0.287 135 G C 0.539 175.432 174.900 -0.011 0.000 1.036 135 G CA 0.290 45.386 45.100 -0.008 0.000 0.887 135 G HN 0.654 nan 8.290 nan 0.000 0.505 136 G N -0.272 108.520 108.800 -0.014 0.000 2.475 136 G HA2 0.548 4.508 3.960 0.000 0.000 0.322 136 G HA3 0.548 4.508 3.960 0.000 0.000 0.322 136 G C 0.127 175.012 174.900 -0.024 0.000 1.044 136 G CA -0.486 44.602 45.100 -0.019 0.000 1.047 136 G HN 0.492 nan 8.290 nan 0.000 0.436 137 R N 3.100 123.585 120.500 -0.025 0.000 2.294 137 R HA 0.598 4.938 4.340 0.000 0.000 0.319 137 R C -1.067 175.210 176.300 -0.039 0.000 0.984 137 R CA -0.680 55.403 56.100 -0.028 0.000 0.861 137 R CB 1.135 31.422 30.300 -0.022 0.000 1.104 137 R HN 0.533 nan 8.270 nan 0.000 0.451 138 L N 3.025 124.220 121.223 -0.046 0.000 2.555 138 L HA 0.518 4.858 4.340 0.000 0.000 0.264 138 L C -2.113 174.723 176.870 -0.057 0.000 0.972 138 L CA -0.816 53.989 54.840 -0.058 0.000 0.876 138 L CB 1.902 43.919 42.059 -0.070 0.000 1.216 138 L HN 0.520 nan 8.230 nan 0.000 0.415 139 N N 6.127 124.802 118.700 -0.043 0.000 2.491 139 N HA 0.704 5.444 4.740 0.000 0.000 0.274 139 N C -0.864 174.651 175.510 0.010 0.000 1.023 139 N CA -0.511 52.530 53.050 -0.014 0.000 0.902 139 N CB 1.446 39.941 38.487 0.013 0.000 1.267 139 N HN 0.796 nan 8.380 nan 0.000 0.503 140 M N 0.831 120.449 119.600 0.029 0.000 2.691 140 M HA 0.637 5.117 4.480 0.000 0.000 0.293 140 M C -1.486 174.915 176.300 0.168 0.000 1.259 140 M CA -0.335 55.018 55.300 0.089 0.000 0.827 140 M CB 1.375 34.008 32.600 0.056 0.000 1.753 140 M HN 0.329 nan 8.290 nan 0.000 0.465 141 E N 1.856 122.187 120.200 0.218 0.000 2.255 141 E HA 0.531 4.881 4.350 0.000 0.000 0.256 141 E C -1.015 175.695 176.600 0.183 0.000 0.887 141 E CA -0.836 55.687 56.400 0.205 0.000 0.782 141 E CB 2.567 32.372 29.700 0.175 0.000 1.214 141 E HN 0.635 nan 8.360 nan 0.000 0.417 142 V N 1.210 121.235 119.914 0.184 0.000 2.347 142 V HA 0.517 4.637 4.120 0.000 0.000 0.280 142 V C 0.075 176.198 176.094 0.048 0.000 1.021 142 V CA -0.902 61.467 62.300 0.115 0.000 0.847 142 V CB 1.370 33.267 31.823 0.123 0.000 0.990 142 V HN 0.594 nan 8.190 nan 0.000 0.444 143 R N 3.415 123.940 120.500 0.043 0.000 2.679 143 R HA 0.743 5.083 4.340 0.000 0.000 0.269 143 R C -1.110 175.216 176.300 0.043 0.000 1.076 143 R CA -0.237 55.878 56.100 0.024 0.000 1.160 143 R CB 1.445 31.751 30.300 0.011 0.000 1.054 143 R HN 0.758 nan 8.270 nan 0.000 0.507 144 V N 2.539 122.489 119.914 0.060 0.000 2.851 144 V HA 0.358 4.478 4.120 0.000 0.000 0.307 144 V C -0.846 175.370 176.094 0.202 0.000 1.129 144 V CA -0.844 61.547 62.300 0.151 0.000 0.932 144 V CB 2.167 34.115 31.823 0.209 0.000 1.024 144 V HN 0.855 nan 8.190 nan 0.000 0.426 145 D N 1.703 122.270 120.400 0.278 0.000 2.592 145 D HA 0.560 5.200 4.640 0.000 0.000 0.263 145 D C -0.984 175.444 176.300 0.214 0.000 1.132 145 D CA -0.754 53.385 54.000 0.233 0.000 0.996 145 D CB 3.021 43.892 40.800 0.119 0.000 1.442 145 D HN 0.674 nan 8.370 nan 0.000 0.486 146 R N -0.186 120.356 120.500 0.070 0.000 2.360 146 R HA 0.749 5.089 4.340 0.000 0.000 0.318 146 R C -0.012 176.033 176.300 -0.425 0.000 0.950 146 R CA -0.812 55.228 56.100 -0.099 0.000 0.837 146 R CB 1.761 32.121 30.300 0.099 0.000 1.165 146 R HN 0.366 nan 8.270 nan 0.000 0.458 147 G N 1.186 109.437 108.800 -0.914 0.000 2.846 147 G HA2 0.606 4.566 3.960 0.000 0.000 0.299 147 G HA3 0.606 4.566 3.960 0.000 0.000 0.299 147 G C -1.263 173.231 174.900 -0.676 0.000 1.242 147 G CA -0.429 43.996 45.100 -1.126 0.000 0.800 147 G HN 0.545 nan 8.290 nan 0.000 0.538 148 V N -2.373 117.419 119.914 -0.204 0.000 2.888 148 V HA 0.913 5.033 4.120 0.000 0.000 0.309 148 V C 0.807 177.201 176.094 0.500 0.000 1.114 148 V CA 0.171 62.620 62.300 0.249 0.000 0.940 148 V CB 0.665 32.550 31.823 0.104 0.000 1.021 148 V HN 2.656 nan 8.190 nan 0.000 0.426 149 G N 1.990 111.024 108.800 0.390 0.000 2.562 149 G HA2 -0.220 3.740 3.960 0.000 0.000 0.250 149 G HA3 -0.220 3.740 3.960 0.000 0.000 0.250 149 G C -1.052 173.942 174.900 0.157 0.000 1.269 149 G CA 0.589 45.837 45.100 0.246 0.000 0.919 149 G HN 1.934 nan 8.290 nan 0.000 0.574 150 Y N -0.371 119.895 120.300 -0.056 0.000 2.352 150 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 150 Y C -0.016 175.799 175.900 -0.142 0.000 0.992 150 Y CA -0.815 57.174 58.100 -0.185 0.000 1.100 150 Y CB 2.004 40.387 38.460 -0.129 0.000 1.192 150 Y HN 0.570 nan 8.280 nan 0.000 0.458 151 V N 8.877 128.394 119.914 -0.662 0.000 2.380 151 V HA 0.348 4.468 4.120 0.000 0.000 0.286 151 V C -2.334 173.310 176.094 -0.751 0.000 1.015 151 V CA -2.201 59.808 62.300 -0.485 0.000 0.834 151 V CB 1.433 33.111 31.823 -0.243 0.000 1.009 151 V HN 0.709 nan 8.190 nan 0.000 0.428 152 P HA 0.086 nan 4.420 nan 0.000 0.266 152 P C 0.772 177.796 177.300 -0.460 0.000 1.195 152 P CA 0.071 62.910 63.100 -0.435 0.000 0.768 152 P CB 0.842 32.446 31.700 -0.159 0.000 0.838 153 A N 3.307 125.898 122.820 -0.381 0.000 2.076 153 A HA -0.212 4.108 4.320 0.000 0.000 0.220 153 A C 1.752 179.295 177.584 -0.067 0.000 1.160 153 A CA 1.367 53.231 52.037 -0.289 0.000 0.653 153 A CB -0.813 18.150 19.000 -0.062 0.000 0.801 153 A HN 0.601 nan 8.150 nan 0.000 0.455 154 E N 0.100 120.256 120.200 -0.073 0.000 2.072 154 E HA -0.168 4.182 4.350 0.000 0.000 0.190 154 E C 1.859 178.463 176.600 0.006 0.000 0.982 154 E CA 1.068 57.466 56.400 -0.004 0.000 0.803 154 E CB -0.298 29.400 29.700 -0.002 0.000 0.755 154 E HN 0.638 nan 8.360 nan 0.000 0.453 155 K N 0.563 120.934 120.400 -0.048 0.000 2.057 155 K HA -0.166 4.154 4.320 0.000 0.000 0.207 155 K C 2.378 179.016 176.600 0.064 0.000 1.049 155 K CA 1.749 58.028 56.287 -0.013 0.000 0.931 155 K CB -0.164 32.308 32.500 -0.047 0.000 0.714 155 K HN 0.452 nan 8.250 nan 0.000 0.440 156 H N -2.035 117.026 119.070 -0.014 0.000 2.329 156 H HA 0.122 4.678 4.556 0.000 0.000 0.306 156 H C 0.741 176.068 175.328 -0.002 0.000 1.062 156 H CA 0.316 56.365 56.048 0.001 0.000 1.364 156 H CB -0.250 29.522 29.762 0.017 0.000 1.409 156 H HN 0.195 nan 8.280 nan 0.000 0.519 157 G N 2.987 112.015 108.800 0.379 0.000 2.387 157 G HA2 -0.215 3.745 3.960 0.000 0.000 0.270 157 G HA3 -0.215 3.745 3.960 0.000 0.000 0.270 157 G C -0.415 174.447 174.900 -0.064 0.000 0.957 157 G CA 0.195 45.362 45.100 0.111 0.000 1.352 157 G HN 0.326 nan 8.290 nan 0.000 0.457 158 I N 1.385 121.807 120.570 -0.247 0.000 2.519 158 I HA 0.311 4.481 4.170 0.000 0.000 0.287 158 I C 1.022 177.065 176.117 -0.123 0.000 1.047 158 I CA -0.386 60.756 61.300 -0.263 0.000 1.381 158 I CB 1.370 39.105 38.000 -0.442 0.000 1.417 158 I HN 0.588 nan 8.210 nan 0.000 0.540 159 K N 3.406 123.750 120.400 -0.094 0.000 2.877 159 K HA 0.438 4.758 4.320 0.000 0.000 0.176 159 K C -0.677 175.885 176.600 -0.065 0.000 1.075 159 K CA -0.468 55.782 56.287 -0.063 0.000 0.939 159 K CB 0.423 32.894 32.500 -0.049 0.000 1.237 159 K HN 0.348 nan 8.250 nan 0.000 0.607 160 D N 1.072 121.431 120.400 -0.069 0.000 2.197 160 D HA -0.018 4.622 4.640 0.000 0.000 0.212 160 D C 0.092 176.323 176.300 -0.115 0.000 0.963 160 D CA 0.510 54.459 54.000 -0.083 0.000 0.864 160 D CB 0.286 41.037 40.800 -0.081 0.000 1.009 160 D HN 0.193 nan 8.370 nan 0.000 0.479 161 R N 0.371 120.793 120.500 -0.130 0.000 2.513 161 R HA 0.343 4.683 4.340 0.000 0.000 0.301 161 R C 0.890 177.152 176.300 -0.063 0.000 0.968 161 R CA -0.404 55.579 56.100 -0.195 0.000 0.872 161 R CB 1.771 31.741 30.300 -0.550 0.000 1.177 161 R HN 0.088 nan 8.270 nan 0.000 0.444 162 I N 1.961 122.507 120.570 -0.041 0.000 2.229 162 I HA -0.357 3.813 4.170 0.000 0.000 0.250 162 I C 0.417 176.569 176.117 0.057 0.000 1.096 162 I CA 1.932 63.235 61.300 0.005 0.000 1.358 162 I CB -0.020 37.981 38.000 0.001 0.000 1.047 162 I HN 0.659 nan 8.210 nan 0.000 0.422 163 N N 1.374 120.168 118.700 0.156 0.000 2.461 163 N HA 0.232 4.972 4.740 0.000 0.000 0.188 163 N C 0.748 176.376 175.510 0.196 0.000 1.134 163 N CA 0.140 53.304 53.050 0.190 0.000 0.878 163 N CB 0.093 38.754 38.487 0.291 0.000 0.972 163 N HN 0.523 nan 8.380 nan 0.000 0.456 164 A N 1.458 124.425 122.820 0.245 0.000 2.429 164 A HA 0.378 4.698 4.320 0.000 0.000 0.242 164 A C 0.175 177.795 177.584 0.061 0.000 1.088 164 A CA -0.032 52.124 52.037 0.199 0.000 0.784 164 A CB 0.046 19.137 19.000 0.152 0.000 1.038 164 A HN 0.327 nan 8.150 nan 0.000 0.501 165 I N -1.485 119.106 120.570 0.035 0.000 2.478 165 I HA 0.542 4.712 4.170 0.000 0.000 0.287 165 I C -2.979 173.141 176.117 0.006 0.000 1.042 165 I CA -2.578 58.716 61.300 -0.010 0.000 1.067 165 I CB 2.215 40.182 38.000 -0.056 0.000 1.233 165 I HN 0.221 nan 8.210 nan 0.000 0.431 166 P HA 0.319 nan 4.420 nan 0.000 0.274 166 P C -0.658 176.707 177.300 0.108 0.000 1.231 166 P CA -0.298 62.859 63.100 0.095 0.000 0.790 166 P CB 1.371 33.170 31.700 0.165 0.000 0.951 167 V N 1.501 121.511 119.914 0.160 0.000 2.815 167 V HA 0.284 4.404 4.120 0.000 0.000 0.314 167 V C -0.175 175.901 176.094 -0.031 0.000 1.064 167 V CA -0.877 61.456 62.300 0.055 0.000 0.952 167 V CB 1.672 33.521 31.823 0.044 0.000 1.020 167 V HN 0.445 nan 8.190 nan 0.000 0.439 168 D N 2.566 122.888 120.400 -0.130 0.000 2.417 168 D HA 0.320 4.960 4.640 0.000 0.000 0.250 168 D C 0.234 176.298 176.300 -0.394 0.000 1.166 168 D CA 0.205 53.999 54.000 -0.344 0.000 0.881 168 D CB 1.301 41.964 40.800 -0.228 0.000 1.164 168 D HN 0.772 nan 8.370 nan 0.000 0.467 169 A N 2.221 124.652 122.820 -0.648 0.000 2.310 169 A HA 0.411 4.731 4.320 0.000 0.000 0.300 169 A C 0.241 177.244 177.584 -0.968 0.000 1.269 169 A CA -0.770 50.846 52.037 -0.701 0.000 0.909 169 A CB 0.194 18.801 19.000 -0.655 0.000 1.144 169 A HN 0.437 nan 8.150 nan 0.000 0.540 170 V N 1.071 120.625 119.914 -0.599 0.000 2.275 170 V HA 0.575 4.695 4.120 0.000 0.000 0.272 170 V C -0.250 175.685 176.094 -0.266 0.000 1.028 170 V CA -0.352 61.764 62.300 -0.307 0.000 0.810 170 V CB -0.585 31.235 31.823 -0.005 0.000 1.043 170 V HN 0.646 nan 8.190 nan 0.000 0.453 171 F N 1.902 121.895 119.950 0.072 0.000 2.678 171 F HA 0.341 4.868 4.527 0.000 0.000 0.291 171 F C 1.777 177.599 175.800 0.037 0.000 1.123 171 F CA 0.221 58.244 58.000 0.038 0.000 1.395 171 F CB -0.180 38.838 39.000 0.029 0.000 1.121 171 F HN 0.530 nan 8.300 nan 0.000 0.592 172 S N 3.074 118.894 115.700 0.200 0.000 2.466 172 S HA 0.108 4.578 4.470 0.000 0.000 0.286 172 S C -1.554 173.111 174.600 0.108 0.000 1.221 172 S CA -1.097 57.190 58.200 0.145 0.000 1.091 172 S CB 0.615 63.886 63.200 0.118 0.000 0.956 172 S HN -0.095 nan 8.310 nan 0.000 0.501 173 P HA -0.048 nan 4.420 nan 0.000 0.221 173 P C -0.223 177.139 177.300 0.104 0.000 1.145 173 P CA 0.577 63.728 63.100 0.085 0.000 0.795 173 P CB 0.031 31.772 31.700 0.069 0.000 0.775 174 V N 1.127 121.108 119.914 0.111 0.000 2.470 174 V HA 0.073 4.193 4.120 0.000 0.000 0.276 174 V C 1.751 177.919 176.094 0.124 0.000 1.040 174 V CA 0.212 62.594 62.300 0.138 0.000 1.008 174 V CB 0.816 32.717 31.823 0.129 0.000 0.990 174 V HN 0.070 nan 8.190 nan 0.000 0.477 175 R N 3.484 124.081 120.500 0.161 0.000 2.080 175 R HA 0.124 4.464 4.340 0.000 0.000 0.222 175 R C 0.654 176.969 176.300 0.025 0.000 1.107 175 R CA 0.737 56.894 56.100 0.094 0.000 0.980 175 R CB 0.235 30.612 30.300 0.128 0.000 0.879 175 R HN 0.843 nan 8.270 nan 0.000 0.439 176 R N -1.185 119.369 120.500 0.089 0.000 2.634 176 R HA 0.360 4.700 4.340 0.000 0.000 0.263 176 R C -1.628 174.774 176.300 0.169 0.000 1.060 176 R CA -0.671 55.419 56.100 -0.016 0.000 0.898 176 R CB 1.283 31.386 30.300 -0.328 0.000 1.253 176 R HN -0.204 nan 8.270 nan 0.000 0.461 177 V N 1.044 121.037 119.914 0.132 0.000 2.581 177 V HA 0.912 5.032 4.120 0.000 0.000 0.303 177 V C -0.438 175.784 176.094 0.213 0.000 1.041 177 V CA -0.397 62.048 62.300 0.243 0.000 0.907 177 V CB 1.697 33.643 31.823 0.205 0.000 0.994 177 V HN 0.975 nan 8.190 nan 0.000 0.442 178 A N 4.719 127.733 122.820 0.324 0.000 2.499 178 A HA 0.814 5.134 4.320 0.000 0.000 0.280 178 A C -1.014 176.749 177.584 0.299 0.000 1.135 178 A CA -0.417 51.765 52.037 0.242 0.000 0.744 178 A CB 0.691 19.861 19.000 0.284 0.000 1.213 178 A HN 1.025 nan 8.150 nan 0.000 0.434 179 F N 0.447 120.460 119.950 0.105 0.000 2.495 179 F HA 0.823 5.351 4.527 0.000 0.000 0.327 179 F C -0.317 175.523 175.800 0.067 0.000 1.103 179 F CA -0.704 57.351 58.000 0.091 0.000 0.949 179 F CB 1.525 40.568 39.000 0.072 0.000 1.142 179 F HN 0.472 nan 8.300 nan 0.000 0.457 180 Q N 2.748 122.667 119.800 0.199 0.000 2.375 180 Q HA 0.674 5.014 4.340 0.000 0.000 0.271 180 Q C -1.527 174.572 176.000 0.166 0.000 1.074 180 Q CA -1.357 54.500 55.803 0.090 0.000 0.808 180 Q CB 3.313 32.086 28.738 0.058 0.000 1.327 180 Q HN 0.686 nan 8.270 nan 0.000 0.441 181 V N 2.335 122.326 119.914 0.128 0.000 2.305 181 V HA 0.210 4.330 4.120 0.000 0.000 0.275 181 V C -0.455 175.685 176.094 0.076 0.000 1.020 181 V CA -0.670 61.707 62.300 0.129 0.000 0.811 181 V CB 0.793 32.714 31.823 0.162 0.000 1.031 181 V HN 0.742 nan 8.190 nan 0.000 0.439 182 E N 1.646 121.884 120.200 0.062 0.000 2.191 182 E HA 0.571 4.921 4.350 0.000 0.000 0.274 182 E C -1.209 175.415 176.600 0.040 0.000 0.948 182 E CA -0.970 55.456 56.400 0.043 0.000 0.802 182 E CB 1.778 31.498 29.700 0.034 0.000 1.137 182 E HN 0.582 nan 8.360 nan 0.000 0.397 183 D N 1.260 121.680 120.400 0.033 0.000 2.400 183 D HA 0.162 4.802 4.640 0.000 0.000 0.238 183 D C -0.273 176.041 176.300 0.023 0.000 1.157 183 D CA 0.502 54.520 54.000 0.029 0.000 0.889 183 D CB 0.973 41.787 40.800 0.024 0.000 1.199 183 D HN 0.435 nan 8.370 nan 0.000 0.436 184 T N 0.007 114.574 114.554 0.021 0.000 2.894 184 T HA 0.405 4.755 4.350 0.000 0.000 0.309 184 T C -1.351 173.356 174.700 0.012 0.000 1.208 184 T CA -0.941 61.168 62.100 0.015 0.000 1.016 184 T CB 1.141 70.018 68.868 0.014 0.000 1.192 184 T HN 0.327 nan 8.240 nan 0.000 0.491 185 R N 3.486 123.991 120.500 0.008 0.000 2.255 185 R HA 0.578 4.918 4.340 0.000 0.000 0.326 185 R C -0.999 175.303 176.300 0.004 0.000 0.986 185 R CA -0.617 55.486 56.100 0.006 0.000 0.847 185 R CB 0.660 30.963 30.300 0.005 0.000 1.111 185 R HN 0.557 nan 8.270 nan 0.000 0.452 186 L N 5.519 126.743 121.223 0.002 0.000 2.384 186 L HA 0.271 4.611 4.340 0.000 0.000 0.261 186 L C 0.897 177.767 176.870 -0.001 0.000 1.024 186 L CA -0.044 54.795 54.840 -0.001 0.000 0.899 186 L CB 1.338 43.394 42.059 -0.004 0.000 1.243 186 L HN 1.079 nan 8.230 nan 0.000 0.449 187 G N 2.940 111.739 108.800 -0.001 0.000 2.692 187 G HA2 -0.452 3.508 3.960 0.000 0.000 0.339 187 G HA3 -0.452 3.508 3.960 0.000 0.000 0.339 187 G C 0.832 175.732 174.900 0.000 0.000 1.226 187 G CA 1.012 46.112 45.100 -0.001 0.000 0.979 187 G HN 0.698 nan 8.290 nan 0.000 0.549 188 Q N 0.410 120.209 119.800 -0.001 0.000 1.975 188 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 188 Q C 1.905 177.906 176.000 0.001 0.000 0.990 188 Q CA 1.432 57.235 55.803 -0.000 0.000 0.845 188 Q CB -0.056 28.681 28.738 -0.001 0.000 0.913 188 Q HN 0.671 nan 8.270 nan 0.000 0.420 189 R N 1.455 121.956 120.500 0.001 0.000 2.221 189 R HA 0.133 4.474 4.340 0.000 0.000 0.327 189 R C -0.035 176.268 176.300 0.005 0.000 1.033 189 R CA 0.176 56.278 56.100 0.003 0.000 0.887 189 R CB 0.863 31.164 30.300 0.002 0.000 1.057 189 R HN 0.159 nan 8.270 nan 0.000 0.455 190 T N 2.071 116.630 114.554 0.008 0.000 3.043 190 T HA -0.095 4.255 4.350 0.000 0.000 0.263 190 T C 0.225 174.934 174.700 0.014 0.000 1.094 190 T CA 0.544 62.649 62.100 0.010 0.000 1.127 190 T CB -0.140 68.734 68.868 0.010 0.000 0.905 190 T HN 0.721 nan 8.240 nan 0.000 0.490 191 D N 2.454 122.863 120.400 0.016 0.000 2.367 191 D HA 0.122 4.762 4.640 0.000 0.000 0.255 191 D C -0.510 175.805 176.300 0.025 0.000 1.300 191 D CA 0.169 54.183 54.000 0.024 0.000 0.959 191 D CB 0.382 41.198 40.800 0.027 0.000 1.064 191 D HN 0.295 nan 8.370 nan 0.000 0.509 192 L N 2.177 123.416 121.223 0.028 0.000 2.482 192 L HA 0.200 4.540 4.340 0.000 0.000 0.269 192 L C -0.601 176.293 176.870 0.041 0.000 0.967 192 L CA -0.973 53.884 54.840 0.028 0.000 0.851 192 L CB 2.068 44.136 42.059 0.015 0.000 1.242 192 L HN 0.169 nan 8.230 nan 0.000 0.404 193 D N 2.940 123.375 120.400 0.059 0.000 2.382 193 D HA 0.218 4.858 4.640 0.000 0.000 0.245 193 D C -0.085 176.253 176.300 0.062 0.000 1.120 193 D CA 0.416 54.462 54.000 0.076 0.000 0.890 193 D CB 1.137 42.008 40.800 0.117 0.000 1.201 193 D HN 0.241 nan 8.370 nan 0.000 0.433 194 K N 2.854 123.293 120.400 0.064 0.000 2.656 194 K HA 0.312 4.632 4.320 0.000 0.000 0.241 194 K C -1.564 175.076 176.600 0.067 0.000 0.967 194 K CA -0.780 55.538 56.287 0.051 0.000 0.946 194 K CB 0.707 33.228 32.500 0.035 0.000 1.164 194 K HN 0.258 nan 8.250 nan 0.000 0.459 195 L N 3.045 124.308 121.223 0.066 0.000 2.350 195 L HA 0.504 4.844 4.340 0.000 0.000 0.275 195 L C -0.783 176.122 176.870 0.058 0.000 1.099 195 L CA 0.702 55.593 54.840 0.085 0.000 0.808 195 L CB 1.744 43.843 42.059 0.067 0.000 1.149 195 L HN 0.666 nan 8.230 nan 0.000 0.442 196 T N 6.269 120.885 114.554 0.104 0.000 3.335 196 T HA 0.394 4.744 4.350 0.000 0.000 0.321 196 T C -1.440 173.366 174.700 0.176 0.000 0.960 196 T CA -0.504 61.649 62.100 0.088 0.000 1.034 196 T CB 0.182 69.082 68.868 0.053 0.000 1.040 196 T HN 0.749 nan 8.240 nan 0.000 0.454 197 L N 4.846 126.191 121.223 0.202 0.000 2.329 197 L HA 0.790 5.130 4.340 0.000 0.000 0.279 197 L C -0.503 176.575 176.870 0.347 0.000 1.014 197 L CA -0.807 54.208 54.840 0.293 0.000 0.814 197 L CB 1.176 43.383 42.059 0.246 0.000 1.257 197 L HN 0.543 nan 8.230 nan 0.000 0.424 198 R N 5.709 126.444 120.500 0.392 0.000 2.255 198 R HA 0.580 4.920 4.340 0.000 0.000 0.326 198 R C -1.024 175.611 176.300 0.558 0.000 0.986 198 R CA -0.408 55.968 56.100 0.460 0.000 0.847 198 R CB 1.405 32.068 30.300 0.605 0.000 1.111 198 R HN 0.645 nan 8.270 nan 0.000 0.452 199 I N 2.672 123.525 120.570 0.472 0.000 2.404 199 I HA 0.320 4.490 4.170 0.000 0.000 0.293 199 I C -0.193 176.154 176.117 0.384 0.000 0.992 199 I CA -0.592 60.990 61.300 0.470 0.000 1.149 199 I CB 1.473 39.709 38.000 0.393 0.000 1.315 199 I HN 0.380 nan 8.210 nan 0.000 0.446 200 W N 4.544 125.960 121.300 0.193 0.000 2.551 200 W HA 0.498 5.158 4.660 0.000 0.000 0.330 200 W C -0.570 176.015 176.519 0.111 0.000 1.063 200 W CA -0.376 57.048 57.345 0.132 0.000 1.222 200 W CB 2.434 31.916 29.460 0.037 0.000 1.349 200 W HN 0.335 nan 8.180 nan 0.000 0.536 201 T N 1.531 116.243 114.554 0.264 0.000 2.993 201 T HA -0.007 4.343 4.350 0.000 0.000 0.312 201 T C 0.750 175.536 174.700 0.143 0.000 1.115 201 T CA -0.589 61.621 62.100 0.184 0.000 1.027 201 T CB 1.735 70.690 68.868 0.145 0.000 1.116 201 T HN 0.455 nan 8.240 nan 0.000 0.464 202 D N 1.213 121.684 120.400 0.118 0.000 2.271 202 D HA -0.031 4.609 4.640 0.000 0.000 0.207 202 D C 1.587 177.930 176.300 0.073 0.000 0.983 202 D CA 1.696 55.750 54.000 0.090 0.000 0.878 202 D CB -0.212 40.631 40.800 0.071 0.000 0.920 202 D HN 1.022 nan 8.370 nan 0.000 0.479 203 G N -0.929 107.912 108.800 0.069 0.000 2.352 203 G HA2 -0.315 3.645 3.960 0.000 0.000 0.204 203 G HA3 -0.315 3.645 3.960 0.000 0.000 0.204 203 G C 1.285 176.209 174.900 0.040 0.000 1.004 203 G CA 0.593 45.725 45.100 0.053 0.000 0.648 203 G HN 0.350 nan 8.290 nan 0.000 0.491 204 S N -0.264 115.456 115.700 0.034 0.000 2.369 204 S HA 0.055 4.525 4.470 0.000 0.000 0.225 204 S C 1.673 176.284 174.600 0.018 0.000 1.043 204 S CA 2.622 60.830 58.200 0.014 0.000 1.074 204 S CB -0.442 62.759 63.200 0.002 0.000 0.962 204 S HN 1.728 nan 8.310 nan 0.000 0.433 205 V N -2.467 117.467 119.914 0.033 0.000 3.302 205 V HA 0.758 4.878 4.120 0.000 0.000 0.304 205 V C 0.102 176.230 176.094 0.056 0.000 1.209 205 V CA -0.674 61.648 62.300 0.038 0.000 1.032 205 V CB 1.319 33.165 31.823 0.038 0.000 1.219 205 V HN 0.158 nan 8.190 nan 0.000 0.469 206 T N 0.278 114.871 114.554 0.065 0.000 2.932 206 T HA 0.568 4.918 4.350 0.000 0.000 0.289 206 T C -2.125 172.651 174.700 0.127 0.000 1.039 206 T CA -1.298 60.854 62.100 0.087 0.000 1.024 206 T CB 1.850 70.764 68.868 0.078 0.000 1.090 206 T HN 0.704 nan 8.240 nan 0.000 0.496 207 P HA -0.107 nan 4.420 nan 0.000 0.213 207 P C 1.610 179.079 177.300 0.282 0.000 1.170 207 P CA 0.595 63.869 63.100 0.291 0.000 0.902 207 P CB 0.045 31.977 31.700 0.387 0.000 0.789 208 L N 0.170 121.651 121.223 0.430 0.000 1.990 208 L HA -0.233 4.107 4.340 0.000 0.000 0.213 208 L C 2.128 179.035 176.870 0.061 0.000 1.072 208 L CA 1.973 56.995 54.840 0.303 0.000 0.755 208 L CB -1.585 40.674 42.059 0.332 0.000 0.889 208 L HN -0.033 nan 8.230 nan 0.000 0.432 209 E N -0.667 119.576 120.200 0.072 0.000 2.038 209 E HA -0.257 4.093 4.350 0.000 0.000 0.195 209 E C 2.197 178.801 176.600 0.007 0.000 1.000 209 E CA 1.460 57.877 56.400 0.029 0.000 0.803 209 E CB -0.474 29.249 29.700 0.038 0.000 0.750 209 E HN 0.637 nan 8.360 nan 0.000 0.448 210 A N 1.150 123.984 122.820 0.024 0.000 1.873 210 A HA -0.237 4.083 4.320 0.000 0.000 0.218 210 A C 2.232 179.796 177.584 -0.033 0.000 1.193 210 A CA 1.585 53.631 52.037 0.016 0.000 0.629 210 A CB -0.838 18.194 19.000 0.053 0.000 0.826 210 A HN 0.241 nan 8.150 nan 0.000 0.447 211 L N 0.689 121.847 121.223 -0.109 0.000 2.013 211 L HA -0.259 4.081 4.340 0.000 0.000 0.212 211 L C 2.038 178.839 176.870 -0.114 0.000 1.073 211 L CA 2.595 57.320 54.840 -0.192 0.000 0.753 211 L CB -0.881 40.882 42.059 -0.493 0.000 0.890 211 L HN 0.582 nan 8.230 nan 0.000 0.432 212 N N -1.327 117.316 118.700 -0.094 0.000 2.013 212 N HA -0.291 4.449 4.740 0.000 0.000 0.195 212 N C 1.833 177.320 175.510 -0.038 0.000 1.051 212 N CA 1.466 54.477 53.050 -0.065 0.000 0.851 212 N CB -0.298 38.158 38.487 -0.052 0.000 1.044 212 N HN 0.383 nan 8.380 nan 0.000 0.422 213 Q N 0.571 120.357 119.800 -0.023 0.000 2.112 213 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 213 Q C 2.146 178.146 176.000 -0.001 0.000 0.987 213 Q CA 1.958 57.758 55.803 -0.005 0.000 0.858 213 Q CB -0.262 28.480 28.738 0.007 0.000 0.905 213 Q HN 0.447 nan 8.270 nan 0.000 0.420 214 A N -0.094 122.719 122.820 -0.011 0.000 1.841 214 A HA -0.211 4.109 4.320 0.000 0.000 0.216 214 A C 2.247 179.826 177.584 -0.010 0.000 1.199 214 A CA 2.111 54.143 52.037 -0.009 0.000 0.621 214 A CB -1.462 17.524 19.000 -0.022 0.000 0.835 214 A HN 0.450 nan 8.150 nan 0.000 0.445 215 V N -1.624 118.277 119.914 -0.020 0.000 2.546 215 V HA -0.246 3.875 4.120 0.000 0.000 0.254 215 V C 2.111 178.203 176.094 -0.003 0.000 1.076 215 V CA 2.982 65.274 62.300 -0.013 0.000 1.087 215 V CB -0.861 30.953 31.823 -0.016 0.000 0.674 215 V HN 0.547 nan 8.190 nan 0.000 0.470 216 E N 1.056 121.254 120.200 -0.003 0.000 2.072 216 E HA -0.044 4.306 4.350 0.000 0.000 0.190 216 E C 1.831 178.446 176.600 0.025 0.000 0.982 216 E CA 1.762 58.163 56.400 0.002 0.000 0.803 216 E CB -0.559 29.140 29.700 -0.001 0.000 0.755 216 E HN 0.735 nan 8.360 nan 0.000 0.453 217 I N 0.184 120.782 120.570 0.046 0.000 2.454 217 I HA -0.199 3.971 4.170 0.000 0.000 0.254 217 I C 2.135 178.337 176.117 0.141 0.000 1.156 217 I CA 0.500 61.865 61.300 0.109 0.000 1.433 217 I CB -0.138 37.912 38.000 0.083 0.000 1.082 217 I HN 0.163 nan 8.210 nan 0.000 0.432 218 L N 0.404 121.665 121.223 0.063 0.000 2.131 218 L HA -0.053 4.287 4.340 0.000 0.000 0.206 218 L C 2.573 179.491 176.870 0.080 0.000 1.087 218 L CA 1.466 56.346 54.840 0.066 0.000 0.767 218 L CB -0.526 41.546 42.059 0.022 0.000 0.917 218 L HN 0.059 nan 8.230 nan 0.000 0.441 219 R N -0.146 120.371 120.500 0.030 0.000 2.070 219 R HA -0.188 4.152 4.340 0.000 0.000 0.233 219 R C 2.123 178.379 176.300 -0.074 0.000 1.137 219 R CA 2.001 58.097 56.100 -0.007 0.000 0.945 219 R CB -0.263 30.025 30.300 -0.020 0.000 0.845 219 R HN 0.448 nan 8.270 nan 0.000 0.430 220 E N -0.929 119.200 120.200 -0.118 0.000 2.209 220 E HA -0.208 4.142 4.350 0.000 0.000 0.196 220 E C 1.952 178.082 176.600 -0.783 0.000 0.993 220 E CA 1.039 57.225 56.400 -0.356 0.000 0.819 220 E CB -0.063 29.509 29.700 -0.213 0.000 0.745 220 E HN 0.486 nan 8.360 nan 0.000 0.477 221 H N -0.391 118.466 119.070 -0.355 0.000 2.470 221 H HA 0.041 4.597 4.556 0.000 0.000 0.289 221 H C 1.964 177.280 175.328 -0.020 0.000 1.033 221 H CA 0.726 56.677 56.048 -0.162 0.000 1.331 221 H CB 0.327 30.157 29.762 0.114 0.000 1.414 221 H HN 0.166 nan 8.280 nan 0.000 0.545 222 L N -0.347 120.966 121.223 0.150 0.000 2.465 222 L HA -0.082 4.258 4.340 0.000 0.000 0.224 222 L C 2.483 179.516 176.870 0.271 0.000 1.145 222 L CA 0.617 55.657 54.840 0.332 0.000 0.834 222 L CB -0.071 42.079 42.059 0.151 0.000 0.944 222 L HN 0.128 nan 8.230 nan 0.000 0.451 223 T N -1.448 113.080 114.554 -0.043 0.000 2.978 223 T HA -0.106 4.244 4.350 0.000 0.000 0.262 223 T C 1.555 176.246 174.700 -0.014 0.000 1.063 223 T CA 0.708 62.757 62.100 -0.084 0.000 1.140 223 T CB -0.111 68.607 68.868 -0.251 0.000 0.886 223 T HN 0.207 nan 8.240 nan 0.000 0.470 224 Y N 0.340 120.635 120.300 -0.008 0.000 2.736 224 Y HA 0.092 4.642 4.550 0.000 0.000 0.298 224 Y C 0.983 176.804 175.900 -0.132 0.000 1.156 224 Y CA -0.216 57.802 58.100 -0.136 0.000 1.384 224 Y CB -1.076 37.205 38.460 -0.300 0.000 0.976 224 Y HN 0.306 nan 8.280 nan 0.000 0.556 225 F N -1.344 118.667 119.950 0.102 0.000 2.777 225 F HA 0.110 4.637 4.527 0.000 0.000 0.291 225 F C 1.943 177.769 175.800 0.044 0.000 1.187 225 F CA 0.119 58.160 58.000 0.068 0.000 1.406 225 F CB -0.038 38.990 39.000 0.047 0.000 0.982 225 F HN -0.055 nan 8.300 nan 0.000 0.509 226 S N 0.079 115.888 115.700 0.182 0.000 2.444 226 S HA 0.081 4.551 4.470 0.000 0.000 0.223 226 S C 0.880 175.531 174.600 0.084 0.000 1.054 226 S CA 0.141 58.412 58.200 0.119 0.000 0.947 226 S CB 0.014 63.266 63.200 0.087 0.000 0.850 226 S HN 0.219 nan 8.310 nan 0.000 0.527 227 N N 3.284 122.023 118.700 0.066 0.000 2.645 227 N HA 0.354 5.094 4.740 0.000 0.000 0.233 227 N C -2.614 172.920 175.510 0.040 0.000 1.058 227 N CA -0.732 52.345 53.050 0.045 0.000 0.942 227 N CB 1.010 39.516 38.487 0.031 0.000 1.210 227 N HN 0.388 nan 8.380 nan 0.000 0.512 228 P HA 0.023 nan 4.420 nan 0.000 0.270 228 P C 0.036 177.351 177.300 0.025 0.000 1.221 228 P CA 0.317 63.441 63.100 0.040 0.000 0.788 228 P CB 0.903 32.627 31.700 0.041 0.000 0.904 229 Q N 0.000 119.812 119.800 0.021 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 229 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481