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 1smy_1_B 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 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N -2.319 118.900 121.223 -0.006 0.000 2.815 2 L HA 0.564 4.895 4.340 -0.016 0.000 0.241 2 L C 0.563 177.429 176.870 -0.006 0.000 1.047 2 L CA 0.642 55.479 54.840 -0.005 0.000 0.939 2 L CB -0.371 41.685 42.059 -0.004 0.000 1.490 2 L HN 0.713 nan 8.230 nan 0.000 0.510 3 D N -0.068 120.328 120.400 -0.007 0.000 2.626 3 D HA 0.080 4.711 4.640 -0.016 0.000 0.260 3 D C 2.016 178.309 176.300 -0.011 0.000 1.281 3 D CA 1.081 55.077 54.000 -0.008 0.000 1.098 3 D CB 0.281 41.077 40.800 -0.007 0.000 0.923 3 D HN 0.068 nan 8.370 nan 0.000 0.233 4 S N -0.952 114.740 115.700 -0.014 0.000 2.365 4 S HA -0.227 4.233 4.470 -0.016 0.000 0.225 4 S C 1.825 176.410 174.600 -0.024 0.000 1.039 4 S CA 2.053 60.241 58.200 -0.020 0.000 1.033 4 S CB -0.390 62.798 63.200 -0.021 0.000 0.887 4 S HN 0.249 nan 8.310 nan 0.000 0.447 5 K N -0.019 120.369 120.400 -0.020 0.000 2.116 5 K HA 0.104 4.414 4.320 -0.016 0.000 0.203 5 K C 1.943 178.533 176.600 -0.016 0.000 1.052 5 K CA 0.783 57.057 56.287 -0.021 0.000 0.952 5 K CB -0.329 32.160 32.500 -0.019 0.000 0.729 5 K HN 0.288 nan 8.250 nan 0.000 0.446 6 L N 1.570 122.786 121.223 -0.012 0.000 2.275 6 L HA -0.055 4.275 4.340 -0.016 0.000 0.215 6 L C 1.469 178.335 176.870 -0.007 0.000 1.119 6 L CA 1.534 56.369 54.840 -0.008 0.000 0.790 6 L CB -0.262 41.794 42.059 -0.006 0.000 0.919 6 L HN 0.015 nan 8.230 nan 0.000 0.443 7 K N 0.682 121.075 120.400 -0.011 0.000 2.630 7 K HA 0.135 4.445 4.320 -0.016 0.000 0.204 7 K C 0.219 176.811 176.600 -0.013 0.000 1.024 7 K CA 0.295 56.575 56.287 -0.011 0.000 1.157 7 K CB -0.526 31.965 32.500 -0.015 0.000 0.899 7 K HN 0.330 nan 8.250 nan 0.000 0.501 8 A N 2.106 124.920 122.820 -0.011 0.000 2.425 8 A HA 0.250 4.560 4.320 -0.016 0.000 0.242 8 A C -2.190 175.399 177.584 0.008 0.000 1.077 8 A CA -0.989 51.042 52.037 -0.010 0.000 0.781 8 A CB -0.229 18.766 19.000 -0.008 0.000 1.020 8 A HN 0.181 nan 8.150 nan 0.000 0.494 9 P HA 0.075 nan 4.420 nan 0.000 0.260 9 P C -0.467 176.885 177.300 0.086 0.000 1.172 9 P CA 0.298 63.429 63.100 0.052 0.000 0.760 9 P CB 0.303 32.039 31.700 0.059 0.000 0.773 10 V N 5.907 125.869 119.914 0.081 0.000 2.071 10 V HA 0.047 4.158 4.120 -0.016 0.000 0.254 10 V C 0.482 176.643 176.094 0.112 0.000 1.456 10 V CA -0.319 62.028 62.300 0.079 0.000 1.383 10 V CB -1.602 30.241 31.823 0.034 0.000 1.433 10 V HN 0.450 nan 8.190 nan 0.000 0.499 11 F N 4.842 124.802 119.950 0.016 0.000 2.495 11 F HA 0.171 4.687 4.527 -0.017 0.000 0.339 11 F C 1.266 177.085 175.800 0.033 0.000 1.226 11 F CA -0.155 57.867 58.000 0.037 0.000 0.998 11 F CB -0.140 38.884 39.000 0.040 0.000 1.180 11 F HN 0.517 nan 8.300 nan 0.000 0.611 12 T N 2.642 116.991 114.554 -0.342 0.000 2.934 12 T HA 0.785 5.125 4.350 -0.016 0.000 0.283 12 T C -0.410 173.954 174.700 -0.560 0.000 1.005 12 T CA -0.860 61.044 62.100 -0.325 0.000 1.041 12 T CB 1.953 70.703 68.868 -0.197 0.000 1.042 12 T HN 0.235 nan 8.240 nan 0.000 0.505 13 V N 1.419 121.085 119.914 -0.414 0.000 2.925 13 V HA 0.735 4.845 4.120 -0.016 0.000 0.311 13 V C -0.794 175.049 176.094 -0.418 0.000 1.104 13 V CA -1.150 60.851 62.300 -0.499 0.000 0.954 13 V CB 2.218 33.823 31.823 -0.364 0.000 1.022 13 V HN 0.860 nan 8.190 nan 0.000 0.427 14 R N 1.531 121.698 120.500 -0.555 0.000 2.631 14 R HA 0.548 4.878 4.340 -0.016 0.000 0.289 14 R C -0.968 174.985 176.300 -0.578 0.000 1.303 14 R CA -0.335 55.484 56.100 -0.467 0.000 0.989 14 R CB 1.603 31.651 30.300 -0.420 0.000 1.208 14 R HN 0.781 nan 8.270 nan 0.000 0.461 15 T N 2.347 116.648 114.554 -0.422 0.000 2.881 15 T HA 0.355 4.695 4.350 -0.016 0.000 0.291 15 T C -1.078 173.482 174.700 -0.233 0.000 0.990 15 T CA -0.499 61.370 62.100 -0.385 0.000 0.976 15 T CB 0.774 69.457 68.868 -0.307 0.000 0.970 15 T HN 0.182 nan 8.240 nan 0.000 0.438 16 Q N 2.770 122.444 119.800 -0.209 0.000 2.368 16 Q HA 0.573 4.903 4.340 -0.016 0.000 0.263 16 Q C 0.500 176.477 176.000 -0.039 0.000 1.009 16 Q CA -0.178 55.568 55.803 -0.096 0.000 0.818 16 Q CB 1.197 29.900 28.738 -0.059 0.000 1.239 16 Q HN 1.253 nan 8.270 nan 0.000 0.464 17 G N 2.179 110.964 108.800 -0.024 0.000 2.757 17 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.686 17 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.686 17 G C 0.257 175.161 174.900 0.006 0.000 1.452 17 G CA -0.552 44.550 45.100 0.004 0.000 0.922 17 G HN 0.736 nan 8.290 nan 0.000 0.588 18 R N 0.845 121.358 120.500 0.022 0.000 2.377 18 R HA -0.009 4.322 4.340 -0.016 0.000 0.207 18 R C 1.736 178.070 176.300 0.056 0.000 1.075 18 R CA 1.641 57.761 56.100 0.033 0.000 1.035 18 R CB 0.015 30.336 30.300 0.036 0.000 0.857 18 R HN 0.660 nan 8.270 nan 0.000 0.475 19 E N -0.061 120.177 120.200 0.064 0.000 2.048 19 E HA 0.002 4.343 4.350 -0.016 0.000 0.193 19 E C 0.034 176.683 176.600 0.083 0.000 0.956 19 E CA 0.515 56.977 56.400 0.103 0.000 0.846 19 E CB -0.200 29.577 29.700 0.128 0.000 0.827 19 E HN 0.250 nan 8.360 nan 0.000 0.466 20 Y N 0.211 120.395 120.300 -0.193 0.000 2.309 20 Y HA 0.477 5.018 4.550 -0.014 0.000 0.327 20 Y C -0.105 175.607 175.900 -0.312 0.000 1.172 20 Y CA -0.386 57.455 58.100 -0.431 0.000 1.280 20 Y CB 0.953 39.117 38.460 -0.494 0.000 1.234 20 Y HN 0.091 nan 8.280 nan 0.000 0.512 21 G N 5.753 114.244 108.800 -0.514 0.000 2.513 21 G HA2 0.220 4.170 3.960 -0.016 0.000 0.282 21 G HA3 0.220 4.170 3.960 -0.016 0.000 0.282 21 G C -1.827 172.566 174.900 -0.845 0.000 1.397 21 G CA -0.706 43.998 45.100 -0.661 0.000 1.291 21 G HN 0.657 nan 8.290 nan 0.000 0.596 22 E N 0.659 120.199 120.200 -1.101 0.000 2.319 22 E HA 0.620 4.960 4.350 -0.016 0.000 0.268 22 E C -1.131 174.882 176.600 -0.979 0.000 1.050 22 E CA -0.331 55.614 56.400 -0.757 0.000 0.878 22 E CB 1.698 31.033 29.700 -0.608 0.000 1.066 22 E HN 0.348 nan 8.360 nan 0.000 0.406 23 F N 0.643 120.469 119.950 -0.207 0.000 2.607 23 F HA 0.279 4.796 4.527 -0.018 0.000 0.322 23 F C -0.610 175.076 175.800 -0.189 0.000 1.176 23 F CA -0.856 56.990 58.000 -0.256 0.000 0.977 23 F CB 1.367 40.307 39.000 -0.099 0.000 1.242 23 F HN 0.087 nan 8.300 nan 0.000 0.465 24 V N 4.429 124.255 119.914 -0.147 0.000 2.715 24 V HA 0.691 4.802 4.120 -0.016 0.000 0.310 24 V C -0.858 175.212 176.094 -0.041 0.000 1.054 24 V CA -0.937 61.326 62.300 -0.062 0.000 0.928 24 V CB 2.394 34.164 31.823 -0.088 0.000 1.007 24 V HN 0.672 nan 8.190 nan 0.000 0.437 25 L N 4.153 125.412 121.223 0.061 0.000 2.737 25 L HA 0.652 4.982 4.340 -0.016 0.000 0.261 25 L C -1.096 175.828 176.870 0.090 0.000 0.949 25 L CA 0.091 55.001 54.840 0.117 0.000 0.952 25 L CB 1.287 43.494 42.059 0.247 0.000 1.337 25 L HN 0.927 nan 8.230 nan 0.000 0.430 26 E N 4.969 125.207 120.200 0.064 0.000 2.423 26 E HA 0.593 4.933 4.350 -0.016 0.000 0.280 26 E C -3.130 173.489 176.600 0.032 0.000 1.030 26 E CA -1.755 54.673 56.400 0.048 0.000 0.812 26 E CB 2.398 32.124 29.700 0.043 0.000 1.313 26 E HN 0.281 nan 8.360 nan 0.000 0.456 27 P HA 0.477 nan 4.420 nan 0.000 0.277 27 P C -0.763 176.542 177.300 0.008 0.000 1.271 27 P CA -0.453 62.659 63.100 0.019 0.000 0.795 27 P CB 0.570 32.275 31.700 0.009 0.000 1.101 28 L N -0.198 121.033 121.223 0.014 0.000 2.466 28 L HA 0.327 4.658 4.340 -0.016 0.000 0.258 28 L C 0.266 177.143 176.870 0.012 0.000 0.973 28 L CA -1.040 53.795 54.840 -0.008 0.000 0.826 28 L CB 2.080 44.178 42.059 0.064 0.000 1.372 28 L HN 0.277 nan 8.230 nan 0.000 0.409 29 E N 1.028 121.175 120.200 -0.088 0.000 2.435 29 E HA 0.020 4.360 4.350 -0.016 0.000 0.256 29 E C -0.171 176.621 176.600 0.320 0.000 1.245 29 E CA -0.273 56.148 56.400 0.036 0.000 0.989 29 E CB 0.460 30.069 29.700 -0.153 0.000 0.983 29 E HN 0.370 nan 8.360 nan 0.000 0.480 30 R N -0.123 120.549 120.500 0.287 0.000 2.485 30 R HA -0.023 4.307 4.340 -0.016 0.000 0.304 30 R C 0.772 177.214 176.300 0.236 0.000 0.934 30 R CA 1.286 57.521 56.100 0.225 0.000 1.102 30 R CB -0.682 29.707 30.300 0.150 0.000 0.906 30 R HN 0.684 nan 8.270 nan 0.000 0.407 31 G N 3.933 112.818 108.800 0.142 0.000 2.321 31 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.287 31 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.287 31 G C 0.189 175.072 174.900 -0.028 0.000 1.018 31 G CA 0.557 45.683 45.100 0.044 0.000 0.855 31 G HN 0.645 nan 8.290 nan 0.000 0.507 32 F N 0.107 120.072 119.950 0.025 0.000 2.446 32 F HA 0.240 4.758 4.527 -0.016 0.000 0.292 32 F C 2.719 178.521 175.800 0.002 0.000 1.096 32 F CA 1.198 59.206 58.000 0.012 0.000 1.438 32 F CB -0.328 38.679 39.000 0.012 0.000 1.107 32 F HN 0.213 nan 8.300 nan 0.000 0.546 33 G N 0.124 109.048 108.800 0.206 0.000 2.503 33 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.221 33 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.221 33 G C 1.726 176.647 174.900 0.035 0.000 1.131 33 G CA 1.529 46.705 45.100 0.126 0.000 0.756 33 G HN 0.250 nan 8.290 nan 0.000 0.572 34 V N 0.897 120.837 119.914 0.045 0.000 2.323 34 V HA -0.140 3.971 4.120 -0.016 0.000 0.244 34 V C 3.079 179.099 176.094 -0.123 0.000 1.041 34 V CA 2.228 64.526 62.300 -0.002 0.000 1.025 34 V CB -1.044 30.823 31.823 0.073 0.000 0.656 34 V HN 0.398 nan 8.190 nan 0.000 0.451 35 T N 0.466 114.960 114.554 -0.100 0.000 2.897 35 T HA -0.094 4.246 4.350 -0.016 0.000 0.271 35 T C 1.672 176.319 174.700 -0.088 0.000 1.084 35 T CA 1.357 63.384 62.100 -0.122 0.000 1.123 35 T CB -0.177 68.560 68.868 -0.219 0.000 0.865 35 T HN 0.301 nan 8.240 nan 0.000 0.496 36 L N -0.061 121.110 121.223 -0.087 0.000 2.265 36 L HA 0.276 4.606 4.340 -0.016 0.000 0.195 36 L C 3.087 179.815 176.870 -0.236 0.000 1.083 36 L CA 0.799 55.585 54.840 -0.090 0.000 0.798 36 L CB -1.120 40.933 42.059 -0.010 0.000 0.989 36 L HN 0.269 nan 8.230 nan 0.000 0.472 37 G N 0.402 108.953 108.800 -0.415 0.000 2.469 37 G HA2 -0.364 3.587 3.960 -0.016 0.000 0.219 37 G HA3 -0.364 3.587 3.960 -0.016 0.000 0.219 37 G C 1.290 175.572 174.900 -1.030 0.000 1.150 37 G CA 1.280 45.897 45.100 -0.804 0.000 0.763 37 G HN 0.421 nan 8.290 nan 0.000 0.561 38 N N 1.095 119.191 118.700 -1.008 0.000 2.013 38 N HA -0.091 4.639 4.740 -0.016 0.000 0.195 38 N C -0.219 175.202 175.510 -0.148 0.000 1.051 38 N CA 1.569 54.358 53.050 -0.435 0.000 0.851 38 N CB -0.466 37.932 38.487 -0.149 0.000 1.044 38 N HN 0.156 nan 8.380 nan 0.000 0.422 39 P HA -0.114 nan 4.420 nan 0.000 0.215 39 P C 1.628 178.913 177.300 -0.024 0.000 1.157 39 P CA 1.101 64.182 63.100 -0.032 0.000 0.874 39 P CB -0.109 31.579 31.700 -0.019 0.000 0.790 40 L N -0.918 120.265 121.223 -0.067 0.000 2.043 40 L HA -0.222 4.108 4.340 -0.016 0.000 0.212 40 L C 2.835 179.705 176.870 0.001 0.000 1.075 40 L CA 1.684 56.496 54.840 -0.047 0.000 0.752 40 L CB -0.748 41.263 42.059 -0.080 0.000 0.891 40 L HN -0.046 nan 8.230 nan 0.000 0.432 41 R N 0.618 121.129 120.500 0.018 0.000 2.080 41 R HA -0.180 4.150 4.340 -0.016 0.000 0.236 41 R C 2.488 178.851 176.300 0.106 0.000 1.137 41 R CA 1.548 57.719 56.100 0.119 0.000 0.943 41 R CB -0.152 30.297 30.300 0.249 0.000 0.846 41 R HN 0.283 nan 8.270 nan 0.000 0.431 42 R N 0.157 120.708 120.500 0.086 0.000 2.103 42 R HA -0.147 4.183 4.340 -0.016 0.000 0.242 42 R C 2.313 178.661 176.300 0.080 0.000 1.142 42 R CA 1.633 57.783 56.100 0.085 0.000 0.960 42 R CB -0.390 29.954 30.300 0.073 0.000 0.858 42 R HN 0.290 nan 8.270 nan 0.000 0.439 43 I N 1.168 121.777 120.570 0.064 0.000 2.133 43 I HA -0.232 3.929 4.170 -0.016 0.000 0.238 43 I C 2.395 178.548 176.117 0.060 0.000 1.074 43 I CA 1.396 62.731 61.300 0.059 0.000 1.342 43 I CB -1.252 36.765 38.000 0.030 0.000 1.053 43 I HN 0.163 nan 8.210 nan 0.000 0.404 44 L N 0.048 121.305 121.223 0.056 0.000 2.351 44 L HA -0.195 4.135 4.340 -0.016 0.000 0.220 44 L C 2.226 179.151 176.870 0.092 0.000 1.127 44 L CA 0.995 55.876 54.840 0.068 0.000 0.786 44 L CB -0.433 41.673 42.059 0.078 0.000 0.914 44 L HN 0.260 nan 8.230 nan 0.000 0.443 45 L N -2.234 119.047 121.223 0.096 0.000 2.638 45 L HA 0.074 4.404 4.340 -0.016 0.000 0.232 45 L C 2.058 178.993 176.870 0.108 0.000 1.099 45 L CA 0.472 55.372 54.840 0.101 0.000 0.883 45 L CB 0.153 42.270 42.059 0.097 0.000 1.136 45 L HN 0.263 nan 8.230 nan 0.000 0.492 46 S N -2.774 112.989 115.700 0.104 0.000 3.186 46 S HA 0.070 4.531 4.470 -0.016 0.000 0.253 46 S C 1.809 176.472 174.600 0.105 0.000 1.071 46 S CA 0.364 58.632 58.200 0.113 0.000 0.796 46 S CB 0.060 63.324 63.200 0.106 0.000 0.818 46 S HN 0.109 nan 8.310 nan 0.000 0.498 47 S N 2.702 118.455 115.700 0.087 0.000 2.338 47 S HA 0.198 4.658 4.470 -0.016 0.000 0.218 47 S C 0.923 175.556 174.600 0.055 0.000 1.032 47 S CA 0.637 58.880 58.200 0.071 0.000 0.999 47 S CB -0.890 62.344 63.200 0.057 0.000 0.905 47 S HN 0.520 nan 8.310 nan 0.000 0.439 48 I N 4.452 125.053 120.570 0.051 0.000 3.352 48 I HA -0.042 4.118 4.170 -0.016 0.000 0.289 48 I C -2.478 173.674 176.117 0.058 0.000 1.203 48 I CA -0.949 60.378 61.300 0.045 0.000 1.454 48 I CB -0.560 37.471 38.000 0.052 0.000 1.519 48 I HN 0.078 nan 8.210 nan 0.000 0.628 49 P HA 0.111 nan 4.420 nan 0.000 0.267 49 P C 0.322 177.650 177.300 0.048 0.000 1.200 49 P CA 0.025 63.142 63.100 0.028 0.000 0.772 49 P CB 0.906 32.602 31.700 -0.007 0.000 0.855 50 G N 0.491 109.344 108.800 0.088 0.000 2.947 50 G HA2 0.760 4.711 3.960 -0.016 0.000 0.293 50 G HA3 0.760 4.711 3.960 -0.016 0.000 0.293 50 G C -1.375 173.636 174.900 0.185 0.000 1.243 50 G CA -0.511 44.659 45.100 0.117 0.000 0.802 50 G HN 0.596 nan 8.290 nan 0.000 0.560 51 T N -3.416 111.267 114.554 0.216 0.000 2.923 51 T HA 0.879 5.219 4.350 -0.016 0.000 0.311 51 T C -0.637 174.160 174.700 0.162 0.000 1.183 51 T CA 0.080 62.354 62.100 0.291 0.000 1.020 51 T CB 1.668 70.404 68.868 -0.221 0.000 1.165 51 T HN 2.317 nan 8.240 nan 0.000 0.482 52 A N 1.310 124.206 122.820 0.127 0.000 2.583 52 A HA 0.639 4.950 4.320 -0.016 0.000 0.292 52 A C -0.657 176.855 177.584 -0.120 0.000 1.045 52 A CA -0.873 51.086 52.037 -0.129 0.000 0.672 52 A CB 0.706 19.510 19.000 -0.327 0.000 1.283 52 A HN 1.306 nan 8.150 nan 0.000 0.419 53 V N 1.070 120.922 119.914 -0.103 0.000 2.644 53 V HA 0.261 4.371 4.120 -0.016 0.000 0.305 53 V C 1.414 177.444 176.094 -0.107 0.000 1.053 53 V CA 1.679 63.943 62.300 -0.061 0.000 1.186 53 V CB 0.952 32.749 31.823 -0.044 0.000 0.895 53 V HN 1.201 nan 8.190 nan 0.000 0.490 54 T N 1.825 116.353 114.554 -0.044 0.000 2.986 54 T HA 0.244 4.584 4.350 -0.016 0.000 0.264 54 T C 0.272 174.981 174.700 0.015 0.000 0.964 54 T CA 0.651 62.698 62.100 -0.090 0.000 0.895 54 T CB 0.108 68.922 68.868 -0.090 0.000 1.163 54 T HN 0.777 nan 8.240 nan 0.000 0.517 55 S N 0.057 115.785 115.700 0.047 0.000 2.556 55 S HA 0.651 5.111 4.470 -0.016 0.000 0.280 55 S C -1.945 172.707 174.600 0.087 0.000 1.141 55 S CA -0.462 57.786 58.200 0.080 0.000 0.883 55 S CB 1.521 64.774 63.200 0.089 0.000 1.103 55 S HN 0.110 nan 8.310 nan 0.000 0.453 56 V N 3.942 123.914 119.914 0.098 0.000 2.876 56 V HA 0.675 4.785 4.120 -0.016 0.000 0.312 56 V C -1.505 174.687 176.094 0.163 0.000 1.085 56 V CA -0.736 61.631 62.300 0.113 0.000 0.945 56 V CB 1.927 33.790 31.823 0.067 0.000 1.017 56 V HN 0.892 nan 8.190 nan 0.000 0.428 57 Y N 4.069 124.389 120.300 0.033 0.000 2.354 57 Y HA 0.722 5.262 4.550 -0.017 0.000 0.330 57 Y C -1.075 174.834 175.900 0.015 0.000 1.011 57 Y CA -0.945 57.167 58.100 0.020 0.000 1.099 57 Y CB 1.316 39.789 38.460 0.022 0.000 1.179 57 Y HN 0.468 nan 8.280 nan 0.000 0.442 58 I N 5.881 126.037 120.570 -0.689 0.000 2.525 58 I HA 0.217 4.377 4.170 -0.016 0.000 0.301 58 I C 1.207 176.877 176.117 -0.745 0.000 0.992 58 I CA -0.698 60.294 61.300 -0.513 0.000 1.162 58 I CB 1.692 39.520 38.000 -0.287 0.000 1.332 58 I HN 0.915 nan 8.210 nan 0.000 0.458 59 E N 3.747 123.737 120.200 -0.349 0.000 2.054 59 E HA -0.275 4.065 4.350 -0.016 0.000 0.225 59 E C -0.131 176.348 176.600 -0.201 0.000 1.048 59 E CA 1.993 58.279 56.400 -0.191 0.000 0.899 59 E CB -0.080 29.567 29.700 -0.088 0.000 0.801 59 E HN 0.576 nan 8.360 nan 0.000 0.495 60 D N 0.309 120.612 120.400 -0.161 0.000 2.402 60 D HA 0.173 4.803 4.640 -0.016 0.000 0.216 60 D C -0.454 175.761 176.300 -0.141 0.000 1.128 60 D CA -0.059 53.871 54.000 -0.116 0.000 0.833 60 D CB 0.985 41.746 40.800 -0.066 0.000 0.971 60 D HN -0.013 nan 8.370 nan 0.000 0.503 61 V N 2.098 121.887 119.914 -0.208 0.000 2.465 61 V HA 0.076 4.186 4.120 -0.016 0.000 0.279 61 V C 1.198 177.172 176.094 -0.199 0.000 1.045 61 V CA -0.266 61.928 62.300 -0.176 0.000 0.938 61 V CB 1.517 33.242 31.823 -0.163 0.000 0.986 61 V HN -0.047 nan 8.190 nan 0.000 0.467 62 L N 3.183 124.291 121.223 -0.192 0.000 2.445 62 L HA 0.438 4.768 4.340 -0.016 0.000 0.207 62 L C 0.855 177.597 176.870 -0.213 0.000 1.053 62 L CA 0.793 55.484 54.840 -0.248 0.000 0.841 62 L CB -0.728 41.083 42.059 -0.414 0.000 1.074 62 L HN 0.524 nan 8.230 nan 0.000 0.479 63 H N 0.532 119.621 119.070 0.032 0.000 2.502 63 H HA 0.296 4.843 4.556 -0.016 0.000 0.338 63 H C 0.304 175.642 175.328 0.016 0.000 1.155 63 H CA -0.425 55.669 56.048 0.077 0.000 1.237 63 H CB 1.917 31.772 29.762 0.154 0.000 1.534 63 H HN 0.140 nan 8.280 nan 0.000 0.523 64 E N 1.592 121.853 120.200 0.102 0.000 2.204 64 E HA -0.103 4.237 4.350 -0.016 0.000 0.195 64 E C 0.038 176.386 176.600 -0.421 0.000 0.990 64 E CA 0.879 57.119 56.400 -0.267 0.000 0.821 64 E CB 0.148 29.517 29.700 -0.552 0.000 0.750 64 E HN 0.392 nan 8.360 nan 0.000 0.477 65 F N 0.357 120.346 119.950 0.065 0.000 2.819 65 F HA 0.273 4.788 4.527 -0.021 0.000 0.294 65 F C 0.353 176.179 175.800 0.043 0.000 1.166 65 F CA -0.451 57.570 58.000 0.036 0.000 1.374 65 F CB 0.596 39.600 39.000 0.007 0.000 0.956 65 F HN -0.220 nan 8.300 nan 0.000 0.509 66 S N -0.554 115.232 115.700 0.143 0.000 2.745 66 S HA 0.583 5.043 4.470 -0.016 0.000 0.292 66 S C 0.064 174.691 174.600 0.046 0.000 1.133 66 S CA -0.603 57.660 58.200 0.105 0.000 0.998 66 S CB 1.884 65.133 63.200 0.081 0.000 1.087 66 S HN 0.180 nan 8.310 nan 0.000 0.551 67 T N 0.991 115.564 114.554 0.033 0.000 2.861 67 T HA 0.623 4.964 4.350 -0.016 0.000 0.287 67 T C -1.117 173.581 174.700 -0.005 0.000 1.003 67 T CA -0.637 61.470 62.100 0.011 0.000 0.977 67 T CB 0.121 69.001 68.868 0.019 0.000 0.996 67 T HN 0.422 nan 8.240 nan 0.000 0.448 68 I N 6.606 127.165 120.570 -0.019 0.000 2.321 68 I HA 0.349 4.510 4.170 -0.016 0.000 0.291 68 I C -2.094 174.010 176.117 -0.023 0.000 0.998 68 I CA -2.546 58.737 61.300 -0.028 0.000 1.227 68 I CB 1.729 39.703 38.000 -0.044 0.000 1.368 68 I HN 0.454 nan 8.210 nan 0.000 0.466 69 P HA 0.016 nan 4.420 nan 0.000 0.267 69 P C 0.968 178.257 177.300 -0.019 0.000 1.201 69 P CA 0.585 63.676 63.100 -0.015 0.000 0.775 69 P CB 0.549 32.242 31.700 -0.013 0.000 0.854 70 G N 0.249 109.040 108.800 -0.015 0.000 2.196 70 G HA2 -0.240 3.710 3.960 -0.016 0.000 0.268 70 G HA3 -0.240 3.710 3.960 -0.016 0.000 0.268 70 G C -0.004 174.884 174.900 -0.021 0.000 0.975 70 G CA 0.300 45.390 45.100 -0.016 0.000 0.648 70 G HN 0.531 nan 8.290 nan 0.000 0.538 71 V N 1.432 121.331 119.914 -0.024 0.000 2.326 71 V HA 0.380 4.491 4.120 -0.016 0.000 0.281 71 V C 1.446 177.525 176.094 -0.024 0.000 1.015 71 V CA 0.109 62.390 62.300 -0.032 0.000 0.823 71 V CB 1.362 33.160 31.823 -0.041 0.000 1.009 71 V HN 0.375 nan 8.190 nan 0.000 0.436 72 K N 3.168 123.555 120.400 -0.021 0.000 2.001 72 K HA -0.123 4.187 4.320 -0.016 0.000 0.214 72 K C 0.871 177.463 176.600 -0.013 0.000 1.050 72 K CA 1.316 57.597 56.287 -0.011 0.000 0.934 72 K CB 0.186 32.684 32.500 -0.003 0.000 0.718 72 K HN 0.749 nan 8.250 nan 0.000 0.443 73 E N 1.834 122.019 120.200 -0.025 0.000 2.459 73 E HA -0.097 4.243 4.350 -0.016 0.000 0.264 73 E C -0.464 176.122 176.600 -0.023 0.000 1.055 73 E CA 0.464 56.848 56.400 -0.027 0.000 0.957 73 E CB 0.280 29.950 29.700 -0.049 0.000 0.952 73 E HN 0.303 nan 8.360 nan 0.000 0.448 74 D N -0.309 120.081 120.400 -0.017 0.000 2.272 74 D HA 0.154 4.784 4.640 -0.016 0.000 0.247 74 D C 1.048 177.329 176.300 -0.032 0.000 0.990 74 D CA -0.660 53.331 54.000 -0.015 0.000 0.931 74 D CB 1.438 42.239 40.800 0.002 0.000 1.195 74 D HN 0.055 nan 8.370 nan 0.000 0.477 75 V N 1.995 121.885 119.914 -0.040 0.000 2.317 75 V HA -0.263 3.847 4.120 -0.016 0.000 0.251 75 V C 2.107 178.149 176.094 -0.087 0.000 1.065 75 V CA 1.793 64.053 62.300 -0.066 0.000 1.049 75 V CB -0.551 31.224 31.823 -0.080 0.000 0.651 75 V HN 0.590 nan 8.190 nan 0.000 0.450 76 V N -0.515 119.339 119.914 -0.100 0.000 2.515 76 V HA -0.236 3.874 4.120 -0.016 0.000 0.250 76 V C 2.306 178.366 176.094 -0.057 0.000 1.058 76 V CA 2.126 64.358 62.300 -0.113 0.000 1.064 76 V CB -0.627 31.132 31.823 -0.107 0.000 0.675 76 V HN 0.644 nan 8.190 nan 0.000 0.461 77 E N -0.009 120.171 120.200 -0.034 0.000 2.216 77 E HA -0.069 4.272 4.350 -0.016 0.000 0.192 77 E C 2.144 178.733 176.600 -0.019 0.000 0.988 77 E CA 0.629 57.018 56.400 -0.018 0.000 0.834 77 E CB 0.022 29.717 29.700 -0.009 0.000 0.772 77 E HN 0.628 nan 8.360 nan 0.000 0.479 78 I N 1.436 121.988 120.570 -0.029 0.000 2.233 78 I HA -0.207 3.953 4.170 -0.016 0.000 0.243 78 I C 2.541 178.652 176.117 -0.011 0.000 1.093 78 I CA 0.787 62.073 61.300 -0.023 0.000 1.380 78 I CB -0.414 37.566 38.000 -0.033 0.000 1.067 78 I HN 0.238 nan 8.210 nan 0.000 0.413 79 I N -0.914 119.641 120.570 -0.024 0.000 2.700 79 I HA -0.225 3.935 4.170 -0.016 0.000 0.261 79 I C 2.331 178.442 176.117 -0.010 0.000 1.219 79 I CA 1.314 62.604 61.300 -0.017 0.000 1.463 79 I CB -0.273 37.702 38.000 -0.043 0.000 1.092 79 I HN 0.155 nan 8.210 nan 0.000 0.452 80 L N 1.866 123.083 121.223 -0.011 0.000 2.068 80 L HA -0.021 4.309 4.340 -0.016 0.000 0.204 80 L C 2.072 178.946 176.870 0.007 0.000 1.076 80 L CA 1.790 56.629 54.840 -0.002 0.000 0.753 80 L CB -0.864 41.193 42.059 -0.003 0.000 0.910 80 L HN 0.196 nan 8.230 nan 0.000 0.439 81 N N -0.808 117.899 118.700 0.012 0.000 2.289 81 N HA -0.146 4.584 4.740 -0.016 0.000 0.184 81 N C 1.780 177.307 175.510 0.029 0.000 1.016 81 N CA 1.184 54.249 53.050 0.024 0.000 0.872 81 N CB -0.260 38.244 38.487 0.028 0.000 0.973 81 N HN 0.297 nan 8.380 nan 0.000 0.433 82 L N 0.627 121.866 121.223 0.027 0.000 2.083 82 L HA -0.132 4.198 4.340 -0.016 0.000 0.209 82 L C 1.876 178.744 176.870 -0.004 0.000 1.083 82 L CA 1.113 55.968 54.840 0.025 0.000 0.752 82 L CB -0.335 41.744 42.059 0.032 0.000 0.899 82 L HN 0.175 nan 8.230 nan 0.000 0.433 83 K N -0.144 120.252 120.400 -0.005 0.000 2.281 83 K HA -0.218 4.092 4.320 -0.016 0.000 0.203 83 K C 1.926 178.517 176.600 -0.014 0.000 1.046 83 K CA 1.102 57.378 56.287 -0.017 0.000 0.938 83 K CB -0.036 32.465 32.500 0.003 0.000 0.737 83 K HN 0.126 nan 8.250 nan 0.000 0.458 84 E N 0.924 121.124 120.200 -0.001 0.000 2.216 84 E HA -0.035 4.305 4.350 -0.016 0.000 0.192 84 E C 0.054 176.654 176.600 -0.000 0.000 0.988 84 E CA 0.088 56.490 56.400 0.005 0.000 0.834 84 E CB 0.065 29.776 29.700 0.019 0.000 0.772 84 E HN 0.046 nan 8.360 nan 0.000 0.479 85 L N 0.693 121.911 121.223 -0.008 0.000 2.490 85 L HA 0.124 4.454 4.340 -0.016 0.000 0.274 85 L C -0.522 176.320 176.870 -0.047 0.000 1.201 85 L CA 0.196 55.020 54.840 -0.026 0.000 0.869 85 L CB 1.074 43.101 42.059 -0.053 0.000 1.123 85 L HN -0.112 nan 8.230 nan 0.000 0.484 86 V N 7.198 127.084 119.914 -0.047 0.000 2.444 86 V HA 0.675 4.786 4.120 -0.016 0.000 0.294 86 V C -0.404 175.637 176.094 -0.088 0.000 1.022 86 V CA -0.055 62.210 62.300 -0.059 0.000 0.850 86 V CB 1.727 33.532 31.823 -0.030 0.000 0.992 86 V HN 0.840 nan 8.190 nan 0.000 0.426 87 V N 4.412 124.242 119.914 -0.139 0.000 3.234 87 V HA 0.818 4.929 4.120 -0.016 0.000 0.317 87 V C -0.358 175.561 176.094 -0.292 0.000 1.147 87 V CA -1.023 61.165 62.300 -0.188 0.000 1.037 87 V CB 1.966 33.671 31.823 -0.197 0.000 1.148 87 V HN 1.037 nan 8.190 nan 0.000 0.455 88 R N 0.932 121.241 120.500 -0.318 0.000 2.585 88 R HA 0.412 4.742 4.340 -0.016 0.000 0.288 88 R C -2.086 174.105 176.300 -0.182 0.000 1.194 88 R CA -0.367 55.536 56.100 -0.328 0.000 1.006 88 R CB 1.203 31.421 30.300 -0.136 0.000 1.229 88 R HN 0.711 nan 8.270 nan 0.000 0.412 89 F N 2.947 122.900 119.950 0.006 0.000 2.362 89 F HA 0.382 4.899 4.527 -0.016 0.000 0.311 89 F C 1.430 177.231 175.800 0.002 0.000 1.161 89 F CA -1.012 56.989 58.000 0.001 0.000 1.085 89 F CB 0.538 39.536 39.000 -0.003 0.000 1.311 89 F HN 0.474 nan 8.300 nan 0.000 0.524 90 L N 0.495 121.847 121.223 0.216 0.000 2.817 90 L HA 0.353 4.683 4.340 -0.016 0.000 0.248 90 L C -1.064 175.859 176.870 0.087 0.000 1.133 90 L CA 0.111 55.017 54.840 0.111 0.000 0.935 90 L CB -0.175 41.930 42.059 0.076 0.000 1.266 90 L HN 0.876 nan 8.230 nan 0.000 0.535 91 N N -3.661 115.098 118.700 0.098 0.000 2.598 91 N HA 0.377 5.107 4.740 -0.016 0.000 0.263 91 N C -2.532 173.004 175.510 0.042 0.000 1.254 91 N CA -1.440 51.643 53.050 0.055 0.000 0.863 91 N CB 0.680 39.184 38.487 0.028 0.000 1.586 91 N HN -0.392 nan 8.380 nan 0.000 0.491 92 P HA -0.253 nan 4.420 nan 0.000 0.219 92 P C 0.720 178.005 177.300 -0.026 0.000 1.153 92 P CA 1.727 64.831 63.100 0.007 0.000 0.865 92 P CB 0.101 31.801 31.700 -0.000 0.000 0.788 93 S N -1.317 114.363 115.700 -0.033 0.000 2.441 93 S HA -0.139 4.321 4.470 -0.016 0.000 0.242 93 S C 0.755 175.286 174.600 -0.116 0.000 1.018 93 S CA 0.912 59.077 58.200 -0.059 0.000 0.988 93 S CB -0.791 62.381 63.200 -0.046 0.000 0.778 93 S HN 0.119 nan 8.310 nan 0.000 0.498 94 L N 1.704 122.831 121.223 -0.160 0.000 2.314 94 L HA 0.375 4.705 4.340 -0.016 0.000 0.275 94 L C 0.857 177.490 176.870 -0.394 0.000 1.068 94 L CA -0.155 54.459 54.840 -0.378 0.000 0.894 94 L CB 1.150 42.837 42.059 -0.619 0.000 1.275 94 L HN -0.130 nan 8.230 nan 0.000 0.432 95 Q N 0.271 119.907 119.800 -0.274 0.000 2.200 95 Q HA 0.123 4.453 4.340 -0.016 0.000 0.197 95 Q C 0.719 176.607 176.000 -0.187 0.000 0.953 95 Q CA 0.786 56.487 55.803 -0.169 0.000 0.851 95 Q CB 0.652 29.326 28.738 -0.106 0.000 0.938 95 Q HN 0.517 nan 8.270 nan 0.000 0.488 96 T N 0.197 114.621 114.554 -0.217 0.000 2.906 96 T HA 0.590 4.930 4.350 -0.016 0.000 0.302 96 T C -1.509 173.074 174.700 -0.194 0.000 1.002 96 T CA -0.622 61.391 62.100 -0.146 0.000 0.988 96 T CB 0.588 69.417 68.868 -0.064 0.000 0.972 96 T HN -0.119 nan 8.240 nan 0.000 0.447 97 V N 5.225 125.018 119.914 -0.202 0.000 2.417 97 V HA 0.507 4.617 4.120 -0.016 0.000 0.291 97 V C 0.410 176.497 176.094 -0.012 0.000 1.024 97 V CA -0.754 61.456 62.300 -0.149 0.000 0.861 97 V CB 1.995 33.681 31.823 -0.229 0.000 0.985 97 V HN 0.970 nan 8.190 nan 0.000 0.436 98 T N 6.478 121.032 114.554 -0.000 0.000 2.832 98 T HA 0.477 4.817 4.350 -0.016 0.000 0.313 98 T C -0.233 174.509 174.700 0.070 0.000 1.035 98 T CA -0.289 61.836 62.100 0.041 0.000 0.950 98 T CB 0.223 69.113 68.868 0.037 0.000 0.984 98 T HN 0.240 nan 8.240 nan 0.000 0.486 99 L N 4.223 125.493 121.223 0.079 0.000 2.367 99 L HA 0.356 4.686 4.340 -0.016 0.000 0.275 99 L C 0.136 177.199 176.870 0.322 0.000 1.129 99 L CA 0.193 55.118 54.840 0.142 0.000 0.839 99 L CB 0.233 42.240 42.059 -0.086 0.000 1.133 99 L HN 0.462 nan 8.230 nan 0.000 0.453 100 L N 4.907 126.322 121.223 0.321 0.000 2.334 100 L HA 0.705 5.035 4.340 -0.016 0.000 0.275 100 L C -0.478 176.503 176.870 0.185 0.000 1.036 100 L CA -0.604 54.380 54.840 0.241 0.000 0.807 100 L CB 1.629 43.765 42.059 0.129 0.000 1.231 100 L HN 0.472 nan 8.230 nan 0.000 0.438 101 L N 2.891 124.103 121.223 -0.018 0.000 2.513 101 L HA 0.516 4.846 4.340 -0.016 0.000 0.261 101 L C -1.366 175.402 176.870 -0.171 0.000 0.945 101 L CA -0.429 54.240 54.840 -0.285 0.000 0.848 101 L CB 1.999 43.506 42.059 -0.920 0.000 1.334 101 L HN 0.636 nan 8.230 nan 0.000 0.407 102 K N 4.369 124.679 120.400 -0.150 0.000 2.695 102 K HA 0.795 5.105 4.320 -0.016 0.000 0.255 102 K C -2.039 174.505 176.600 -0.093 0.000 1.016 102 K CA -0.267 55.964 56.287 -0.094 0.000 0.928 102 K CB 1.762 34.235 32.500 -0.045 0.000 1.235 102 K HN 0.687 nan 8.250 nan 0.000 0.467 103 A N 3.887 126.650 122.820 -0.096 0.000 2.435 103 A HA 0.719 5.029 4.320 -0.016 0.000 0.304 103 A C -1.241 176.308 177.584 -0.058 0.000 1.064 103 A CA -0.651 51.340 52.037 -0.077 0.000 0.727 103 A CB 1.391 20.334 19.000 -0.095 0.000 1.284 103 A HN 0.775 nan 8.150 nan 0.000 0.415 104 E N 0.002 120.177 120.200 -0.042 0.000 2.445 104 E HA 0.659 5.000 4.350 -0.016 0.000 0.273 104 E C 0.112 176.697 176.600 -0.025 0.000 0.961 104 E CA -0.489 55.892 56.400 -0.032 0.000 0.807 104 E CB 1.978 31.663 29.700 -0.025 0.000 1.362 104 E HN 1.840 nan 8.360 nan 0.000 0.453 105 G N 0.978 109.766 108.800 -0.020 0.000 2.888 105 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.441 105 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.441 105 G C -2.616 172.277 174.900 -0.013 0.000 1.461 105 G CA -1.145 43.947 45.100 -0.014 0.000 0.897 105 G HN 0.355 nan 8.290 nan 0.000 0.547 106 P HA 0.226 nan 4.420 nan 0.000 0.252 106 P C -0.073 177.228 177.300 0.001 0.000 1.183 106 P CA 1.027 64.126 63.100 -0.002 0.000 0.973 106 P CB 0.196 31.896 31.700 0.001 0.000 0.990 107 K N 2.286 122.686 120.400 -0.001 0.000 2.562 107 K HA 0.226 4.537 4.320 -0.016 0.000 0.267 107 K C -1.001 175.605 176.600 0.011 0.000 0.938 107 K CA -0.595 55.695 56.287 0.005 0.000 0.840 107 K CB 1.795 34.290 32.500 -0.008 0.000 1.390 107 K HN 0.123 nan 8.250 nan 0.000 0.428 108 E N 2.773 123.000 120.200 0.044 0.000 2.026 108 E HA 0.125 4.465 4.350 -0.016 0.000 0.253 108 E C -0.472 176.158 176.600 0.050 0.000 1.056 108 E CA -0.496 55.959 56.400 0.090 0.000 0.927 108 E CB 1.065 30.910 29.700 0.242 0.000 1.172 108 E HN 0.249 nan 8.360 nan 0.000 0.445 109 V N 3.924 123.819 119.914 -0.032 0.000 2.479 109 V HA -0.123 3.987 4.120 -0.016 0.000 0.284 109 V C 0.564 176.646 176.094 -0.019 0.000 0.981 109 V CA 0.829 63.095 62.300 -0.056 0.000 1.139 109 V CB -0.664 31.090 31.823 -0.116 0.000 0.947 109 V HN 0.467 nan 8.190 nan 0.000 0.468 110 K N 3.621 124.046 120.400 0.041 0.000 2.267 110 K HA 0.709 5.019 4.320 -0.016 0.000 0.236 110 K C 1.335 178.018 176.600 0.138 0.000 1.030 110 K CA -0.221 56.132 56.287 0.109 0.000 0.930 110 K CB 0.893 33.468 32.500 0.126 0.000 1.182 110 K HN 0.468 nan 8.250 nan 0.000 0.474 111 A N 0.978 123.927 122.820 0.215 0.000 2.121 111 A HA -0.131 4.179 4.320 -0.016 0.000 0.218 111 A C 1.841 179.645 177.584 0.367 0.000 1.154 111 A CA 1.158 53.424 52.037 0.382 0.000 0.679 111 A CB -0.631 18.512 19.000 0.239 0.000 0.795 111 A HN 0.761 nan 8.150 nan 0.000 0.458 112 R N -0.487 120.131 120.500 0.198 0.000 2.280 112 R HA -0.054 4.276 4.340 -0.016 0.000 0.207 112 R C 0.042 176.423 176.300 0.136 0.000 1.043 112 R CA 1.325 57.517 56.100 0.152 0.000 1.006 112 R CB -0.412 29.945 30.300 0.095 0.000 0.885 112 R HN 0.254 nan 8.270 nan 0.000 0.467 113 D N 0.567 121.024 120.400 0.094 0.000 2.363 113 D HA -0.000 4.630 4.640 -0.016 0.000 0.220 113 D C -0.219 176.042 176.300 -0.064 0.000 0.994 113 D CA 0.437 54.424 54.000 -0.021 0.000 0.890 113 D CB -0.079 40.650 40.800 -0.117 0.000 0.906 113 D HN 0.122 nan 8.370 nan 0.000 0.530 114 F N 1.307 121.274 119.950 0.028 0.000 2.484 114 F HA 0.078 4.595 4.527 -0.017 0.000 0.360 114 F C 0.759 176.578 175.800 0.031 0.000 1.101 114 F CA -1.196 56.823 58.000 0.031 0.000 1.251 114 F CB 0.437 39.459 39.000 0.038 0.000 1.132 114 F HN -0.190 nan 8.300 nan 0.000 0.570 115 L N 3.404 124.743 121.223 0.194 0.000 2.513 115 L HA 0.349 4.679 4.340 -0.016 0.000 0.272 115 L C -2.581 174.371 176.870 0.138 0.000 1.187 115 L CA -1.806 53.109 54.840 0.126 0.000 0.895 115 L CB -1.090 41.023 42.059 0.090 0.000 1.147 115 L HN 0.284 nan 8.230 nan 0.000 0.483 116 P HA 0.187 nan 4.420 nan 0.000 0.267 116 P C -0.961 176.383 177.300 0.074 0.000 1.200 116 P CA -0.090 63.063 63.100 0.087 0.000 0.772 116 P CB 0.782 32.522 31.700 0.066 0.000 0.855 117 V N 2.175 122.131 119.914 0.070 0.000 2.482 117 V HA 0.382 4.493 4.120 -0.016 0.000 0.295 117 V C 1.124 177.248 176.094 0.050 0.000 1.026 117 V CA -0.285 62.048 62.300 0.055 0.000 0.856 117 V CB 0.702 32.559 31.823 0.056 0.000 1.001 117 V HN 0.760 nan 8.190 nan 0.000 0.424 118 A N 4.627 127.469 122.820 0.037 0.000 2.018 118 A HA -0.312 3.998 4.320 -0.016 0.000 0.250 118 A C 1.432 179.041 177.584 0.042 0.000 2.130 118 A CA 2.918 54.974 52.037 0.032 0.000 0.912 118 A CB -0.971 18.041 19.000 0.019 0.000 0.799 118 A HN 1.059 nan 8.150 nan 0.000 0.504 119 D N -1.294 119.128 120.400 0.038 0.000 2.348 119 D HA 0.319 4.949 4.640 -0.016 0.000 0.248 119 D C -0.034 176.337 176.300 0.118 0.000 1.142 119 D CA 0.413 54.447 54.000 0.056 0.000 0.904 119 D CB -0.363 40.451 40.800 0.024 0.000 0.901 119 D HN 0.215 nan 8.370 nan 0.000 0.523 120 V N -0.200 119.788 119.914 0.122 0.000 2.789 120 V HA 0.412 4.522 4.120 -0.016 0.000 0.311 120 V C -0.365 175.794 176.094 0.107 0.000 1.073 120 V CA -1.113 61.299 62.300 0.186 0.000 0.921 120 V CB 2.418 34.378 31.823 0.229 0.000 1.009 120 V HN 0.106 nan 8.190 nan 0.000 0.426 121 E N 2.998 123.246 120.200 0.080 0.000 2.288 121 E HA 0.654 4.994 4.350 -0.016 0.000 0.268 121 E C -1.705 174.900 176.600 0.008 0.000 0.885 121 E CA -0.809 55.615 56.400 0.039 0.000 0.767 121 E CB 2.354 32.071 29.700 0.028 0.000 1.220 121 E HN 0.663 nan 8.360 nan 0.000 0.427 122 I N 4.842 125.417 120.570 0.009 0.000 2.390 122 I HA 0.125 4.285 4.170 -0.016 0.000 0.283 122 I C 0.932 177.050 176.117 0.002 0.000 1.016 122 I CA -0.587 60.707 61.300 -0.009 0.000 1.151 122 I CB 1.305 39.306 38.000 0.002 0.000 1.293 122 I HN 0.591 nan 8.210 nan 0.000 0.458 123 M N 3.245 122.838 119.600 -0.012 0.000 2.562 123 M HA 0.039 4.509 4.480 -0.016 0.000 0.257 123 M C 0.754 177.061 176.300 0.011 0.000 1.099 123 M CA 0.863 56.163 55.300 0.000 0.000 1.099 123 M CB -0.871 31.725 32.600 -0.008 0.000 1.427 123 M HN 0.436 nan 8.290 nan 0.000 0.489 124 N N 0.585 119.292 118.700 0.011 0.000 2.761 124 N HA 0.182 4.912 4.740 -0.016 0.000 0.317 124 N C -2.001 173.540 175.510 0.051 0.000 1.546 124 N CA -1.417 51.649 53.050 0.027 0.000 1.015 124 N CB 0.713 39.210 38.487 0.017 0.000 1.343 124 N HN 0.013 nan 8.380 nan 0.000 0.504 125 P HA -0.096 nan 4.420 nan 0.000 0.213 125 P C 0.697 178.050 177.300 0.088 0.000 1.170 125 P CA 1.210 64.355 63.100 0.076 0.000 0.902 125 P CB 0.384 32.120 31.700 0.060 0.000 0.789 126 D N -0.970 119.472 120.400 0.070 0.000 2.363 126 D HA -0.006 4.624 4.640 -0.016 0.000 0.226 126 D C 0.674 177.029 176.300 0.092 0.000 1.020 126 D CA 0.060 54.103 54.000 0.071 0.000 0.892 126 D CB -0.440 40.386 40.800 0.043 0.000 0.900 126 D HN 0.066 nan 8.370 nan 0.000 0.531 127 L N 1.811 123.094 121.223 0.101 0.000 2.559 127 L HA -0.036 4.294 4.340 -0.016 0.000 0.274 127 L C -0.090 176.887 176.870 0.178 0.000 1.205 127 L CA 0.119 55.030 54.840 0.118 0.000 0.907 127 L CB 0.286 42.403 42.059 0.097 0.000 1.153 127 L HN -0.086 nan 8.230 nan 0.000 0.490 128 H N 5.370 124.464 119.070 0.041 0.000 2.767 128 H HA 0.274 4.820 4.556 -0.017 0.000 0.316 128 H C 0.603 175.956 175.328 0.040 0.000 1.059 128 H CA -0.169 55.900 56.048 0.035 0.000 1.461 128 H CB 0.773 30.549 29.762 0.023 0.000 1.475 128 H HN 0.589 nan 8.280 nan 0.000 0.531 129 I N 2.283 122.769 120.570 -0.140 0.000 3.883 129 I HA 0.381 4.542 4.170 -0.016 0.000 0.305 129 I C 0.642 176.632 176.117 -0.212 0.000 1.247 129 I CA 0.582 61.820 61.300 -0.103 0.000 1.350 129 I CB -0.664 37.329 38.000 -0.011 0.000 1.194 129 I HN 0.562 nan 8.210 nan 0.000 0.441 130 A N 0.798 123.388 122.820 -0.383 0.000 2.549 130 A HA 0.559 4.869 4.320 -0.016 0.000 0.291 130 A C -0.658 176.738 177.584 -0.313 0.000 1.034 130 A CA -0.236 51.618 52.037 -0.306 0.000 0.655 130 A CB 0.489 19.395 19.000 -0.157 0.000 1.299 130 A HN 0.109 nan 8.150 nan 0.000 0.427 131 T N 0.153 114.607 114.554 -0.166 0.000 2.977 131 T HA 0.607 4.947 4.350 -0.016 0.000 0.346 131 T C -0.669 174.009 174.700 -0.035 0.000 1.140 131 T CA -0.397 61.670 62.100 -0.055 0.000 1.040 131 T CB -0.043 68.840 68.868 0.024 0.000 1.046 131 T HN 0.518 nan 8.240 nan 0.000 0.494 132 L N 2.668 123.870 121.223 -0.034 0.000 2.350 132 L HA 0.702 5.032 4.340 -0.016 0.000 0.275 132 L C 0.666 177.528 176.870 -0.013 0.000 1.099 132 L CA -0.055 54.768 54.840 -0.029 0.000 0.808 132 L CB 1.071 43.108 42.059 -0.037 0.000 1.149 132 L HN 0.695 nan 8.230 nan 0.000 0.442 133 E N 0.904 121.096 120.200 -0.013 0.000 2.808 133 E HA 0.350 4.690 4.350 -0.016 0.000 0.213 133 E C -0.901 175.694 176.600 -0.008 0.000 0.784 133 E CA -0.558 55.838 56.400 -0.007 0.000 1.154 133 E CB 0.642 30.339 29.700 -0.004 0.000 1.693 133 E HN 0.467 nan 8.360 nan 0.000 0.422 134 E N 0.127 120.323 120.200 -0.006 0.000 2.384 134 E HA 0.283 4.623 4.350 -0.016 0.000 0.266 134 E C 0.386 176.980 176.600 -0.009 0.000 1.012 134 E CA 0.458 56.854 56.400 -0.006 0.000 0.901 134 E CB 0.238 29.936 29.700 -0.004 0.000 0.967 134 E HN 0.799 nan 8.360 nan 0.000 0.435 135 G N 2.463 111.257 108.800 -0.010 0.000 2.249 135 G HA2 -0.237 3.714 3.960 -0.016 0.000 0.273 135 G HA3 -0.237 3.714 3.960 -0.016 0.000 0.273 135 G C 0.472 175.362 174.900 -0.015 0.000 1.036 135 G CA 0.112 45.206 45.100 -0.011 0.000 0.824 135 G HN 0.836 nan 8.290 nan 0.000 0.504 136 G N -0.261 108.528 108.800 -0.018 0.000 2.475 136 G HA2 0.544 4.494 3.960 -0.016 0.000 0.322 136 G HA3 0.544 4.494 3.960 -0.016 0.000 0.322 136 G C 0.160 175.042 174.900 -0.030 0.000 1.044 136 G CA -0.420 44.665 45.100 -0.025 0.000 1.047 136 G HN 0.525 nan 8.290 nan 0.000 0.436 137 R N 2.870 123.352 120.500 -0.031 0.000 2.349 137 R HA 0.563 4.893 4.340 -0.016 0.000 0.299 137 R C -0.989 175.282 176.300 -0.047 0.000 1.027 137 R CA -0.613 55.466 56.100 -0.035 0.000 0.958 137 R CB 0.851 31.134 30.300 -0.029 0.000 1.047 137 R HN 0.436 nan 8.270 nan 0.000 0.468 138 L N 4.827 126.018 121.223 -0.054 0.000 2.563 138 L HA 0.286 4.616 4.340 -0.016 0.000 0.259 138 L C -1.767 175.062 176.870 -0.069 0.000 1.034 138 L CA -0.547 54.252 54.840 -0.068 0.000 0.899 138 L CB 1.291 43.303 42.059 -0.079 0.000 1.159 138 L HN 0.681 nan 8.230 nan 0.000 0.456 139 N N 6.125 124.791 118.700 -0.056 0.000 2.479 139 N HA 0.671 5.401 4.740 -0.016 0.000 0.261 139 N C -0.783 174.718 175.510 -0.015 0.000 0.979 139 N CA -0.550 52.481 53.050 -0.031 0.000 0.930 139 N CB 1.135 39.620 38.487 -0.003 0.000 1.172 139 N HN 0.527 nan 8.380 nan 0.000 0.499 140 M N 0.653 120.256 119.600 0.005 0.000 2.618 140 M HA 0.590 5.060 4.480 -0.016 0.000 0.281 140 M C -1.755 174.630 176.300 0.142 0.000 1.267 140 M CA -0.415 54.923 55.300 0.063 0.000 0.845 140 M CB 1.827 34.441 32.600 0.023 0.000 1.732 140 M HN 0.412 nan 8.290 nan 0.000 0.461 141 E N 1.928 122.255 120.200 0.211 0.000 2.244 141 E HA 0.553 4.893 4.350 -0.016 0.000 0.260 141 E C -1.022 175.701 176.600 0.205 0.000 0.884 141 E CA -0.935 55.594 56.400 0.214 0.000 0.777 141 E CB 2.725 32.537 29.700 0.186 0.000 1.197 141 E HN 0.617 nan 8.360 nan 0.000 0.416 142 V N 0.941 120.983 119.914 0.213 0.000 2.357 142 V HA 0.509 4.619 4.120 -0.016 0.000 0.284 142 V C 0.153 176.304 176.094 0.094 0.000 1.018 142 V CA -1.024 61.367 62.300 0.151 0.000 0.841 142 V CB 1.268 33.185 31.823 0.157 0.000 0.991 142 V HN 0.623 nan 8.190 nan 0.000 0.437 143 R N 3.363 123.912 120.500 0.081 0.000 2.738 143 R HA 0.651 4.981 4.340 -0.016 0.000 0.268 143 R C -1.073 175.271 176.300 0.074 0.000 1.062 143 R CA -0.130 56.010 56.100 0.067 0.000 1.158 143 R CB 1.222 31.558 30.300 0.060 0.000 1.046 143 R HN 0.732 nan 8.270 nan 0.000 0.493 144 V N 2.963 122.943 119.914 0.111 0.000 2.711 144 V HA 0.312 4.422 4.120 -0.016 0.000 0.304 144 V C -1.252 175.028 176.094 0.310 0.000 1.097 144 V CA -0.852 61.572 62.300 0.208 0.000 0.906 144 V CB 2.124 34.105 31.823 0.263 0.000 1.015 144 V HN 0.863 nan 8.190 nan 0.000 0.427 145 D N 1.655 122.307 120.400 0.420 0.000 2.531 145 D HA 0.666 5.296 4.640 -0.016 0.000 0.244 145 D C -0.479 176.029 176.300 0.347 0.000 1.090 145 D CA -0.794 53.415 54.000 0.348 0.000 0.989 145 D CB 1.724 42.632 40.800 0.180 0.000 1.433 145 D HN 0.655 nan 8.370 nan 0.000 0.492 146 R N -0.001 120.521 120.500 0.036 0.000 2.246 146 R HA 0.813 5.143 4.340 -0.016 0.000 0.332 146 R C -0.071 175.810 176.300 -0.698 0.000 0.974 146 R CA -0.834 55.174 56.100 -0.153 0.000 0.837 146 R CB 1.356 31.724 30.300 0.112 0.000 1.145 146 R HN 0.392 nan 8.270 nan 0.000 0.467 147 G N 1.248 109.255 108.800 -1.320 0.000 3.021 147 G HA2 0.610 4.561 3.960 -0.016 0.000 0.290 147 G HA3 0.610 4.561 3.960 -0.016 0.000 0.290 147 G C -1.135 173.536 174.900 -0.381 0.000 1.291 147 G CA -0.380 44.007 45.100 -1.188 0.000 0.834 147 G HN 0.639 nan 8.290 nan 0.000 0.564 148 V N -2.891 116.987 119.914 -0.059 0.000 2.733 148 V HA 0.882 4.992 4.120 -0.016 0.000 0.306 148 V C 0.594 176.831 176.094 0.238 0.000 1.084 148 V CA 0.441 62.819 62.300 0.130 0.000 0.905 148 V CB 0.785 32.645 31.823 0.062 0.000 1.010 148 V HN 2.714 nan 8.190 nan 0.000 0.424 149 G N 2.835 111.786 108.800 0.251 0.000 2.553 149 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.242 149 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.242 149 G C -1.079 174.009 174.900 0.312 0.000 1.277 149 G CA 0.460 45.706 45.100 0.243 0.000 0.910 149 G HN 2.074 nan 8.290 nan 0.000 0.576 150 Y N -0.049 120.323 120.300 0.119 0.000 2.352 150 Y HA 0.610 5.155 4.550 -0.008 0.000 0.339 150 Y C 0.074 176.044 175.900 0.116 0.000 0.992 150 Y CA -0.855 57.295 58.100 0.083 0.000 1.100 150 Y CB 1.959 40.448 38.460 0.049 0.000 1.192 150 Y HN 0.637 nan 8.280 nan 0.000 0.458 151 V N 8.587 128.297 119.914 -0.340 0.000 2.380 151 V HA 0.348 4.458 4.120 -0.016 0.000 0.286 151 V C -2.453 173.446 176.094 -0.324 0.000 1.015 151 V CA -2.174 60.032 62.300 -0.157 0.000 0.834 151 V CB 1.341 33.251 31.823 0.145 0.000 1.009 151 V HN 0.711 nan 8.190 nan 0.000 0.428 152 P HA 0.093 nan 4.420 nan 0.000 0.266 152 P C 0.869 177.958 177.300 -0.352 0.000 1.195 152 P CA 0.179 63.097 63.100 -0.303 0.000 0.768 152 P CB 0.951 32.570 31.700 -0.134 0.000 0.838 153 A N 3.502 126.130 122.820 -0.320 0.000 2.076 153 A HA -0.234 4.076 4.320 -0.016 0.000 0.220 153 A C 1.885 179.128 177.584 -0.568 0.000 1.160 153 A CA 1.581 53.299 52.037 -0.533 0.000 0.653 153 A CB -0.904 18.012 19.000 -0.141 0.000 0.801 153 A HN 0.603 nan 8.150 nan 0.000 0.455 154 E N -0.724 119.283 120.200 -0.321 0.000 2.107 154 E HA -0.156 4.184 4.350 -0.016 0.000 0.191 154 E C 2.044 178.517 176.600 -0.212 0.000 0.982 154 E CA 1.136 57.417 56.400 -0.197 0.000 0.809 154 E CB -0.064 29.579 29.700 -0.095 0.000 0.756 154 E HN 0.688 nan 8.360 nan 0.000 0.459 155 K N 0.459 120.713 120.400 -0.243 0.000 2.001 155 K HA -0.169 4.141 4.320 -0.016 0.000 0.208 155 K C 2.336 178.883 176.600 -0.088 0.000 1.048 155 K CA 1.700 57.914 56.287 -0.121 0.000 0.932 155 K CB -0.039 32.437 32.500 -0.040 0.000 0.715 155 K HN 0.305 nan 8.250 nan 0.000 0.437 156 H N -1.590 117.479 119.070 -0.002 0.000 2.306 156 H HA 0.119 4.664 4.556 -0.017 0.000 0.307 156 H C 0.914 176.252 175.328 0.016 0.000 1.061 156 H CA 0.907 56.964 56.048 0.015 0.000 1.359 156 H CB -0.743 29.038 29.762 0.031 0.000 1.407 156 H HN 0.330 nan 8.280 nan 0.000 0.517 157 G N 3.457 112.207 108.800 -0.083 0.000 2.392 157 G HA2 -0.212 3.738 3.960 -0.016 0.000 0.290 157 G HA3 -0.212 3.738 3.960 -0.016 0.000 0.290 157 G C -0.104 174.868 174.900 0.121 0.000 1.032 157 G CA 0.225 45.335 45.100 0.016 0.000 1.269 157 G HN 0.323 nan 8.290 nan 0.000 0.511 158 I N 1.045 121.740 120.570 0.208 0.000 2.836 158 I HA 0.227 4.387 4.170 -0.016 0.000 0.285 158 I C 0.950 177.121 176.117 0.089 0.000 1.174 158 I CA 0.255 61.640 61.300 0.141 0.000 1.405 158 I CB 0.942 39.024 38.000 0.136 0.000 1.385 158 I HN 0.534 nan 8.210 nan 0.000 0.594 159 K N 3.642 124.078 120.400 0.060 0.000 2.842 159 K HA 0.388 4.698 4.320 -0.016 0.000 0.176 159 K C -0.698 175.912 176.600 0.017 0.000 1.080 159 K CA -0.423 55.888 56.287 0.040 0.000 0.954 159 K CB 0.776 33.295 32.500 0.032 0.000 1.203 159 K HN 0.338 nan 8.250 nan 0.000 0.611 160 D N 1.572 121.980 120.400 0.013 0.000 2.165 160 D HA 0.031 4.661 4.640 -0.016 0.000 0.213 160 D C -0.020 176.237 176.300 -0.072 0.000 0.983 160 D CA 1.113 55.098 54.000 -0.024 0.000 0.881 160 D CB 0.340 41.128 40.800 -0.020 0.000 1.028 160 D HN 0.320 nan 8.370 nan 0.000 0.457 161 R N 0.685 121.124 120.500 -0.102 0.000 2.514 161 R HA 0.380 4.710 4.340 -0.016 0.000 0.301 161 R C 0.812 177.096 176.300 -0.026 0.000 0.962 161 R CA -0.403 55.586 56.100 -0.185 0.000 0.882 161 R CB 2.009 31.939 30.300 -0.617 0.000 1.143 161 R HN 0.099 nan 8.270 nan 0.000 0.452 162 I N 2.419 122.983 120.570 -0.009 0.000 2.300 162 I HA -0.375 3.785 4.170 -0.016 0.000 0.252 162 I C 0.804 176.981 176.117 0.100 0.000 1.119 162 I CA 1.893 63.219 61.300 0.044 0.000 1.384 162 I CB 0.073 38.092 38.000 0.031 0.000 1.062 162 I HN 0.645 nan 8.210 nan 0.000 0.426 163 N N 0.624 119.435 118.700 0.186 0.000 2.412 163 N HA 0.165 4.896 4.740 -0.016 0.000 0.184 163 N C 0.664 176.323 175.510 0.249 0.000 1.101 163 N CA 0.113 53.294 53.050 0.218 0.000 0.881 163 N CB 0.130 38.792 38.487 0.291 0.000 0.969 163 N HN 0.313 nan 8.380 nan 0.000 0.459 164 A N 1.181 124.203 122.820 0.336 0.000 2.409 164 A HA 0.381 4.692 4.320 -0.016 0.000 0.246 164 A C 0.030 177.698 177.584 0.141 0.000 1.099 164 A CA 0.251 52.461 52.037 0.288 0.000 0.789 164 A CB 0.186 19.327 19.000 0.234 0.000 1.053 164 A HN 0.154 nan 8.150 nan 0.000 0.503 165 I N 0.417 121.049 120.570 0.103 0.000 2.533 165 I HA 0.362 4.522 4.170 -0.016 0.000 0.290 165 I C -2.630 173.524 176.117 0.062 0.000 1.056 165 I CA -2.125 59.211 61.300 0.060 0.000 1.057 165 I CB 2.464 40.470 38.000 0.009 0.000 1.240 165 I HN 0.344 nan 8.210 nan 0.000 0.423 166 P HA 0.303 nan 4.420 nan 0.000 0.279 166 P C -0.898 176.449 177.300 0.077 0.000 1.239 166 P CA -0.347 62.814 63.100 0.102 0.000 0.789 166 P CB 1.134 32.878 31.700 0.073 0.000 0.933 167 V N 2.209 122.203 119.914 0.134 0.000 2.815 167 V HA 0.273 4.383 4.120 -0.016 0.000 0.314 167 V C 0.080 176.237 176.094 0.105 0.000 1.064 167 V CA -0.821 61.520 62.300 0.068 0.000 0.952 167 V CB 1.722 33.557 31.823 0.020 0.000 1.020 167 V HN 0.470 nan 8.190 nan 0.000 0.439 168 D N 2.620 123.027 120.400 0.011 0.000 2.458 168 D HA 0.302 4.932 4.640 -0.016 0.000 0.243 168 D C 0.175 176.368 176.300 -0.177 0.000 1.146 168 D CA 0.309 54.253 54.000 -0.092 0.000 0.877 168 D CB 1.530 42.299 40.800 -0.053 0.000 1.176 168 D HN 0.747 nan 8.370 nan 0.000 0.461 169 A N 2.144 124.771 122.820 -0.322 0.000 2.309 169 A HA 0.385 4.695 4.320 -0.016 0.000 0.290 169 A C 0.317 177.613 177.584 -0.481 0.000 1.206 169 A CA -0.711 50.991 52.037 -0.559 0.000 0.850 169 A CB 0.401 19.025 19.000 -0.627 0.000 1.118 169 A HN 0.414 nan 8.150 nan 0.000 0.523 170 V N 0.706 120.346 119.914 -0.457 0.000 2.271 170 V HA 0.424 4.534 4.120 -0.016 0.000 0.259 170 V C 0.116 176.059 176.094 -0.252 0.000 1.030 170 V CA -0.290 61.923 62.300 -0.144 0.000 0.957 170 V CB -1.212 30.622 31.823 0.019 0.000 1.186 170 V HN 0.667 nan 8.190 nan 0.000 0.471 171 F N 1.178 121.167 119.950 0.065 0.000 2.128 171 F HA 0.093 4.612 4.527 -0.015 0.000 0.295 171 F C 2.099 177.919 175.800 0.032 0.000 1.100 171 F CA 1.406 59.423 58.000 0.028 0.000 1.260 171 F CB -0.447 38.567 39.000 0.022 0.000 1.009 171 F HN 0.498 nan 8.300 nan 0.000 0.476 172 S N 2.656 118.500 115.700 0.240 0.000 3.361 172 S HA -0.067 4.394 4.470 -0.016 0.000 0.396 172 S C -1.631 173.037 174.600 0.113 0.000 1.165 172 S CA -0.944 57.352 58.200 0.159 0.000 1.192 172 S CB 0.142 63.430 63.200 0.146 0.000 0.843 172 S HN -0.076 nan 8.310 nan 0.000 0.528 173 P HA 0.007 nan 4.420 nan 0.000 0.228 173 P C -0.163 177.195 177.300 0.097 0.000 1.151 173 P CA 0.299 63.446 63.100 0.078 0.000 0.770 173 P CB 0.049 31.785 31.700 0.061 0.000 0.786 174 V N 1.268 121.248 119.914 0.110 0.000 2.555 174 V HA 0.087 4.197 4.120 -0.016 0.000 0.286 174 V C 1.758 177.931 176.094 0.131 0.000 1.044 174 V CA 0.078 62.462 62.300 0.140 0.000 1.026 174 V CB 1.111 33.018 31.823 0.139 0.000 0.981 174 V HN 0.028 nan 8.190 nan 0.000 0.480 175 R N 3.290 123.892 120.500 0.170 0.000 2.090 175 R HA 0.169 4.500 4.340 -0.016 0.000 0.219 175 R C 0.566 176.900 176.300 0.056 0.000 1.100 175 R CA 0.622 56.783 56.100 0.103 0.000 0.991 175 R CB 0.183 30.556 30.300 0.122 0.000 0.893 175 R HN 0.881 nan 8.270 nan 0.000 0.443 176 R N -1.419 119.179 120.500 0.162 0.000 2.725 176 R HA 0.344 4.674 4.340 -0.016 0.000 0.254 176 R C -1.499 174.993 176.300 0.320 0.000 1.076 176 R CA -0.592 55.571 56.100 0.105 0.000 0.940 176 R CB 0.969 31.169 30.300 -0.167 0.000 1.260 176 R HN -0.222 nan 8.270 nan 0.000 0.466 177 V N 1.036 121.098 119.914 0.248 0.000 2.630 177 V HA 0.944 5.055 4.120 -0.016 0.000 0.305 177 V C -0.246 176.032 176.094 0.307 0.000 1.046 177 V CA -0.312 62.181 62.300 0.321 0.000 0.934 177 V CB 1.637 33.616 31.823 0.261 0.000 1.003 177 V HN 1.002 nan 8.190 nan 0.000 0.451 178 A N 4.260 127.304 122.820 0.372 0.000 2.485 178 A HA 0.794 5.104 4.320 -0.016 0.000 0.285 178 A C -1.128 176.629 177.584 0.288 0.000 1.045 178 A CA -0.462 51.732 52.037 0.260 0.000 0.792 178 A CB 0.927 20.126 19.000 0.332 0.000 1.307 178 A HN 1.079 nan 8.150 nan 0.000 0.406 179 F N 0.217 120.256 119.950 0.148 0.000 2.520 179 F HA 0.836 5.354 4.527 -0.015 0.000 0.322 179 F C -0.314 175.548 175.800 0.104 0.000 1.103 179 F CA -0.727 57.350 58.000 0.128 0.000 0.926 179 F CB 1.539 40.606 39.000 0.111 0.000 1.154 179 F HN 0.501 nan 8.300 nan 0.000 0.453 180 Q N 2.106 122.054 119.800 0.246 0.000 2.377 180 Q HA 0.704 5.034 4.340 -0.016 0.000 0.271 180 Q C -1.381 174.749 176.000 0.217 0.000 1.077 180 Q CA -1.384 54.508 55.803 0.148 0.000 0.820 180 Q CB 3.303 32.097 28.738 0.093 0.000 1.347 180 Q HN 0.687 nan 8.270 nan 0.000 0.444 181 V N 2.097 122.117 119.914 0.177 0.000 2.266 181 V HA 0.140 4.251 4.120 -0.016 0.000 0.266 181 V C -0.448 175.710 176.094 0.107 0.000 1.036 181 V CA -0.647 61.751 62.300 0.163 0.000 0.828 181 V CB 0.429 32.365 31.823 0.188 0.000 1.081 181 V HN 0.713 nan 8.190 nan 0.000 0.449 182 E N 1.485 121.738 120.200 0.089 0.000 2.249 182 E HA 0.396 4.736 4.350 -0.016 0.000 0.280 182 E C -0.954 175.683 176.600 0.061 0.000 1.016 182 E CA -0.881 55.559 56.400 0.065 0.000 0.830 182 E CB 1.417 31.149 29.700 0.054 0.000 1.081 182 E HN 0.405 nan 8.360 nan 0.000 0.395 183 D N 1.782 122.213 120.400 0.052 0.000 2.419 183 D HA 0.041 4.672 4.640 -0.016 0.000 0.236 183 D C -0.311 176.013 176.300 0.040 0.000 1.165 183 D CA 0.772 54.800 54.000 0.047 0.000 0.882 183 D CB 1.375 42.199 40.800 0.040 0.000 1.201 183 D HN 0.454 nan 8.370 nan 0.000 0.443 184 T N 0.882 115.459 114.554 0.038 0.000 2.933 184 T HA 0.452 4.792 4.350 -0.016 0.000 0.305 184 T C -1.044 173.672 174.700 0.026 0.000 1.092 184 T CA -0.805 61.313 62.100 0.031 0.000 1.008 184 T CB 0.970 69.858 68.868 0.032 0.000 1.102 184 T HN 0.242 nan 8.240 nan 0.000 0.469 185 R N 3.221 123.733 120.500 0.020 0.000 2.310 185 R HA 0.562 4.892 4.340 -0.016 0.000 0.324 185 R C -0.873 175.435 176.300 0.014 0.000 0.955 185 R CA -0.681 55.429 56.100 0.017 0.000 0.830 185 R CB 1.496 31.806 30.300 0.015 0.000 1.154 185 R HN 0.478 nan 8.270 nan 0.000 0.458 186 L N 4.007 125.238 121.223 0.013 0.000 2.384 186 L HA 0.377 4.707 4.340 -0.016 0.000 0.261 186 L C 0.405 177.280 176.870 0.008 0.000 1.024 186 L CA 0.194 55.039 54.840 0.009 0.000 0.899 186 L CB 0.773 42.837 42.059 0.008 0.000 1.243 186 L HN 0.949 nan 8.230 nan 0.000 0.449 187 G N 2.732 111.536 108.800 0.007 0.000 2.531 187 G HA2 -0.393 3.557 3.960 -0.016 0.000 0.274 187 G HA3 -0.393 3.557 3.960 -0.016 0.000 0.274 187 G C 0.458 175.362 174.900 0.008 0.000 1.159 187 G CA 0.574 45.678 45.100 0.006 0.000 0.969 187 G HN 0.608 nan 8.290 nan 0.000 0.554 188 Q N 0.766 120.571 119.800 0.007 0.000 2.045 188 Q HA -0.149 4.181 4.340 -0.016 0.000 0.206 188 Q C 1.739 177.745 176.000 0.011 0.000 0.991 188 Q CA 2.021 57.829 55.803 0.008 0.000 0.851 188 Q CB -0.168 28.575 28.738 0.007 0.000 0.911 188 Q HN 0.775 nan 8.270 nan 0.000 0.418 189 R N 0.910 121.417 120.500 0.012 0.000 2.312 189 R HA 0.241 4.572 4.340 -0.016 0.000 0.311 189 R C 0.486 176.797 176.300 0.019 0.000 1.004 189 R CA 0.287 56.397 56.100 0.016 0.000 0.902 189 R CB 1.009 31.320 30.300 0.018 0.000 1.073 189 R HN -0.008 nan 8.270 nan 0.000 0.457 190 T N -2.192 112.375 114.554 0.021 0.000 3.010 190 T HA -0.105 4.236 4.350 -0.016 0.000 0.252 190 T C 0.647 175.365 174.700 0.029 0.000 1.047 190 T CA 0.265 62.379 62.100 0.023 0.000 1.140 190 T CB -0.259 68.621 68.868 0.021 0.000 0.885 190 T HN 0.769 nan 8.240 nan 0.000 0.464 191 D N 2.634 123.054 120.400 0.033 0.000 2.380 191 D HA 0.108 4.739 4.640 -0.016 0.000 0.270 191 D C -0.438 175.892 176.300 0.050 0.000 1.363 191 D CA 0.111 54.136 54.000 0.042 0.000 1.057 191 D CB -0.143 40.684 40.800 0.044 0.000 1.096 191 D HN 0.421 nan 8.370 nan 0.000 0.524 192 L N 1.922 123.176 121.223 0.052 0.000 2.482 192 L HA 0.198 4.528 4.340 -0.016 0.000 0.269 192 L C -0.496 176.414 176.870 0.068 0.000 0.967 192 L CA -1.056 53.818 54.840 0.057 0.000 0.851 192 L CB 1.960 44.043 42.059 0.040 0.000 1.242 192 L HN 0.026 nan 8.230 nan 0.000 0.404 193 D N 3.013 123.467 120.400 0.091 0.000 2.425 193 D HA 0.098 4.728 4.640 -0.016 0.000 0.247 193 D C 0.049 176.404 176.300 0.093 0.000 1.147 193 D CA 0.571 54.634 54.000 0.105 0.000 0.879 193 D CB 0.970 41.859 40.800 0.147 0.000 1.179 193 D HN 0.229 nan 8.370 nan 0.000 0.456 194 K N 3.688 124.144 120.400 0.092 0.000 2.624 194 K HA 0.210 4.520 4.320 -0.016 0.000 0.200 194 K C -1.000 175.663 176.600 0.105 0.000 1.036 194 K CA -0.798 55.539 56.287 0.084 0.000 1.029 194 K CB 0.369 32.907 32.500 0.063 0.000 1.317 194 K HN 0.289 nan 8.250 nan 0.000 0.555 195 L N 2.556 123.851 121.223 0.121 0.000 2.456 195 L HA 0.292 4.622 4.340 -0.016 0.000 0.272 195 L C -0.524 176.433 176.870 0.145 0.000 1.189 195 L CA 1.245 56.174 54.840 0.149 0.000 0.846 195 L CB 1.351 43.490 42.059 0.133 0.000 1.111 195 L HN 0.538 nan 8.230 nan 0.000 0.475 196 T N 6.068 120.730 114.554 0.179 0.000 3.566 196 T HA 0.516 4.856 4.350 -0.016 0.000 0.330 196 T C -1.229 173.607 174.700 0.226 0.000 0.877 196 T CA -0.651 61.546 62.100 0.162 0.000 1.030 196 T CB -0.270 68.658 68.868 0.099 0.000 1.033 196 T HN 0.649 nan 8.240 nan 0.000 0.463 197 L N 2.531 123.917 121.223 0.272 0.000 2.322 197 L HA 0.877 5.207 4.340 -0.016 0.000 0.279 197 L C -0.030 177.044 176.870 0.338 0.000 1.036 197 L CA -0.928 54.110 54.840 0.330 0.000 0.807 197 L CB 0.851 43.103 42.059 0.321 0.000 1.226 197 L HN 0.395 nan 8.230 nan 0.000 0.433 198 R N 3.518 124.212 120.500 0.323 0.000 2.295 198 R HA 0.753 5.083 4.340 -0.016 0.000 0.324 198 R C -0.926 175.573 176.300 0.332 0.000 0.968 198 R CA -0.315 55.946 56.100 0.268 0.000 0.837 198 R CB 1.448 31.932 30.300 0.306 0.000 1.133 198 R HN 0.649 nan 8.270 nan 0.000 0.450 199 I N 2.121 122.848 120.570 0.261 0.000 2.474 199 I HA 0.389 4.549 4.170 -0.016 0.000 0.294 199 I C -0.350 175.894 176.117 0.213 0.000 1.005 199 I CA -0.658 60.837 61.300 0.326 0.000 1.113 199 I CB 1.576 39.780 38.000 0.341 0.000 1.289 199 I HN 0.359 nan 8.210 nan 0.000 0.436 200 W N 4.065 125.504 121.300 0.231 0.000 2.606 200 W HA 0.525 5.183 4.660 -0.004 0.000 0.332 200 W C -0.628 175.966 176.519 0.126 0.000 1.052 200 W CA -0.375 57.072 57.345 0.169 0.000 1.223 200 W CB 2.491 31.998 29.460 0.078 0.000 1.383 200 W HN 0.332 nan 8.180 nan 0.000 0.524 201 T N 1.306 116.036 114.554 0.294 0.000 2.933 201 T HA 0.006 4.347 4.350 -0.016 0.000 0.305 201 T C 0.788 175.579 174.700 0.152 0.000 1.092 201 T CA -0.564 61.652 62.100 0.194 0.000 1.008 201 T CB 1.875 70.832 68.868 0.147 0.000 1.102 201 T HN 0.447 nan 8.240 nan 0.000 0.469 202 D N 0.972 121.440 120.400 0.113 0.000 2.311 202 D HA 0.017 4.648 4.640 -0.016 0.000 0.212 202 D C 1.529 177.866 176.300 0.062 0.000 0.972 202 D CA 1.618 55.666 54.000 0.079 0.000 0.887 202 D CB -0.122 40.708 40.800 0.051 0.000 0.915 202 D HN 0.969 nan 8.370 nan 0.000 0.497 203 G N -0.653 108.183 108.800 0.061 0.000 2.541 203 G HA2 -0.306 3.644 3.960 -0.016 0.000 0.201 203 G HA3 -0.306 3.644 3.960 -0.016 0.000 0.201 203 G C 1.178 176.094 174.900 0.028 0.000 1.026 203 G CA 0.658 45.784 45.100 0.044 0.000 0.687 203 G HN 0.382 nan 8.290 nan 0.000 0.492 204 S N 0.027 115.736 115.700 0.016 0.000 2.389 204 S HA -0.013 4.447 4.470 -0.016 0.000 0.229 204 S C 1.663 176.266 174.600 0.006 0.000 1.048 204 S CA 3.185 61.382 58.200 -0.006 0.000 1.117 204 S CB -0.610 62.576 63.200 -0.023 0.000 1.020 204 S HN 1.789 nan 8.310 nan 0.000 0.430 205 V N -2.302 117.627 119.914 0.024 0.000 3.345 205 V HA 0.786 4.896 4.120 -0.016 0.000 0.308 205 V C 0.183 176.308 176.094 0.052 0.000 1.168 205 V CA -0.582 61.738 62.300 0.032 0.000 1.024 205 V CB 1.208 33.051 31.823 0.034 0.000 1.211 205 V HN 0.238 nan 8.190 nan 0.000 0.461 206 T N 0.019 114.610 114.554 0.061 0.000 2.942 206 T HA 0.575 4.915 4.350 -0.016 0.000 0.289 206 T C -2.128 172.644 174.700 0.120 0.000 1.044 206 T CA -1.439 60.709 62.100 0.080 0.000 1.023 206 T CB 1.824 70.733 68.868 0.068 0.000 1.123 206 T HN 0.680 nan 8.240 nan 0.000 0.512 207 P HA -0.114 nan 4.420 nan 0.000 0.213 207 P C 1.841 179.338 177.300 0.329 0.000 1.176 207 P CA 0.869 64.142 63.100 0.288 0.000 0.919 207 P CB 0.033 31.938 31.700 0.342 0.000 0.791 208 L N -0.185 121.319 121.223 0.468 0.000 2.010 208 L HA -0.261 4.069 4.340 -0.016 0.000 0.219 208 L C 2.268 179.216 176.870 0.130 0.000 1.077 208 L CA 2.220 57.289 54.840 0.383 0.000 0.773 208 L CB -1.770 40.471 42.059 0.303 0.000 0.892 208 L HN 0.154 nan 8.230 nan 0.000 0.436 209 E N -0.525 119.734 120.200 0.099 0.000 2.033 209 E HA -0.262 4.078 4.350 -0.016 0.000 0.199 209 E C 2.204 178.810 176.600 0.010 0.000 1.011 209 E CA 1.518 57.944 56.400 0.042 0.000 0.815 209 E CB -0.235 29.490 29.700 0.042 0.000 0.755 209 E HN 0.540 nan 8.360 nan 0.000 0.451 210 A N 1.246 124.081 122.820 0.024 0.000 1.884 210 A HA -0.257 4.053 4.320 -0.016 0.000 0.219 210 A C 2.225 179.777 177.584 -0.053 0.000 1.197 210 A CA 1.813 53.852 52.037 0.005 0.000 0.637 210 A CB -0.882 18.143 19.000 0.042 0.000 0.827 210 A HN 0.262 nan 8.150 nan 0.000 0.450 211 L N 0.744 121.892 121.223 -0.125 0.000 2.012 211 L HA -0.239 4.091 4.340 -0.016 0.000 0.210 211 L C 1.983 178.752 176.870 -0.168 0.000 1.073 211 L CA 2.609 57.311 54.840 -0.230 0.000 0.748 211 L CB -1.110 40.634 42.059 -0.525 0.000 0.891 211 L HN 0.577 nan 8.230 nan 0.000 0.431 212 N N -1.227 117.395 118.700 -0.130 0.000 2.036 212 N HA -0.268 4.462 4.740 -0.016 0.000 0.195 212 N C 1.717 177.167 175.510 -0.099 0.000 1.037 212 N CA 1.649 54.630 53.050 -0.114 0.000 0.855 212 N CB -0.275 38.169 38.487 -0.071 0.000 1.033 212 N HN 0.552 nan 8.380 nan 0.000 0.423 213 Q N 0.739 120.496 119.800 -0.073 0.000 2.061 213 Q HA -0.164 4.166 4.340 -0.016 0.000 0.204 213 Q C 2.401 178.354 176.000 -0.078 0.000 0.984 213 Q CA 1.457 57.221 55.803 -0.065 0.000 0.846 213 Q CB -0.253 28.462 28.738 -0.039 0.000 0.902 213 Q HN 0.428 nan 8.270 nan 0.000 0.421 214 A N 1.208 123.985 122.820 -0.073 0.000 1.849 214 A HA -0.223 4.088 4.320 -0.016 0.000 0.217 214 A C 2.422 179.952 177.584 -0.090 0.000 1.202 214 A CA 2.329 54.325 52.037 -0.069 0.000 0.629 214 A CB -1.436 17.526 19.000 -0.063 0.000 0.834 214 A HN 0.382 nan 8.150 nan 0.000 0.447 215 V N -1.198 118.651 119.914 -0.108 0.000 2.453 215 V HA -0.282 3.829 4.120 -0.016 0.000 0.252 215 V C 2.205 178.226 176.094 -0.121 0.000 1.068 215 V CA 3.054 65.286 62.300 -0.114 0.000 1.070 215 V CB -0.983 30.754 31.823 -0.143 0.000 0.664 215 V HN 0.637 nan 8.190 nan 0.000 0.461 216 E N 1.412 121.536 120.200 -0.127 0.000 2.047 216 E HA -0.140 4.200 4.350 -0.016 0.000 0.191 216 E C 1.889 178.377 176.600 -0.187 0.000 0.987 216 E CA 2.148 58.463 56.400 -0.142 0.000 0.799 216 E CB -0.719 28.906 29.700 -0.124 0.000 0.752 216 E HN 0.695 nan 8.360 nan 0.000 0.449 217 I N 0.477 120.927 120.570 -0.199 0.000 2.248 217 I HA -0.256 3.904 4.170 -0.016 0.000 0.248 217 I C 2.323 178.183 176.117 -0.429 0.000 1.107 217 I CA 0.876 61.975 61.300 -0.335 0.000 1.373 217 I CB -0.417 37.441 38.000 -0.236 0.000 1.055 217 I HN 0.226 nan 8.210 nan 0.000 0.418 218 L N 0.858 121.965 121.223 -0.193 0.000 2.007 218 L HA -0.154 4.177 4.340 -0.016 0.000 0.205 218 L C 2.658 179.468 176.870 -0.101 0.000 1.073 218 L CA 1.714 56.509 54.840 -0.076 0.000 0.744 218 L CB -0.791 41.250 42.059 -0.031 0.000 0.898 218 L HN 0.091 nan 8.230 nan 0.000 0.435 219 R N 0.001 120.422 120.500 -0.131 0.000 2.136 219 R HA -0.267 4.063 4.340 -0.016 0.000 0.242 219 R C 2.182 178.357 176.300 -0.208 0.000 1.131 219 R CA 2.538 58.550 56.100 -0.146 0.000 0.937 219 R CB -0.587 29.629 30.300 -0.140 0.000 0.863 219 R HN 0.578 nan 8.270 nan 0.000 0.435 220 E N -1.010 119.040 120.200 -0.249 0.000 2.097 220 E HA -0.242 4.099 4.350 -0.016 0.000 0.196 220 E C 2.040 178.419 176.600 -0.369 0.000 1.000 220 E CA 1.830 58.033 56.400 -0.328 0.000 0.804 220 E CB -0.240 29.261 29.700 -0.333 0.000 0.740 220 E HN 0.647 nan 8.360 nan 0.000 0.454 221 H N -0.052 118.876 119.070 -0.237 0.000 2.389 221 H HA -0.034 4.511 4.556 -0.017 0.000 0.299 221 H C 2.159 177.230 175.328 -0.428 0.000 1.081 221 H CA 0.544 56.520 56.048 -0.120 0.000 1.345 221 H CB 0.089 29.889 29.762 0.065 0.000 1.393 221 H HN 0.092 nan 8.280 nan 0.000 0.520 222 L N 0.634 121.632 121.223 -0.375 0.000 2.353 222 L HA -0.143 4.188 4.340 -0.016 0.000 0.220 222 L C 2.650 178.955 176.870 -0.941 0.000 1.133 222 L CA 1.355 55.724 54.840 -0.785 0.000 0.798 222 L CB -0.413 41.480 42.059 -0.276 0.000 0.922 222 L HN 0.475 nan 8.230 nan 0.000 0.445 223 T N -4.450 109.745 114.554 -0.599 0.000 3.014 223 T HA -0.156 4.184 4.350 -0.016 0.000 0.263 223 T C 1.644 176.141 174.700 -0.338 0.000 1.078 223 T CA 0.427 62.272 62.100 -0.424 0.000 1.135 223 T CB -0.421 68.227 68.868 -0.366 0.000 0.895 223 T HN 0.180 nan 8.240 nan 0.000 0.480 224 Y N 1.392 121.496 120.300 -0.327 0.000 2.651 224 Y HA 0.172 4.712 4.550 -0.017 0.000 0.293 224 Y C 1.003 176.968 175.900 0.108 0.000 1.151 224 Y CA -0.406 57.638 58.100 -0.093 0.000 1.362 224 Y CB -1.128 37.319 38.460 -0.022 0.000 0.973 224 Y HN 0.417 nan 8.280 nan 0.000 0.561 225 F N -0.772 119.267 119.950 0.149 0.000 2.949 225 F HA 0.116 4.632 4.527 -0.017 0.000 0.291 225 F C 1.563 177.400 175.800 0.060 0.000 1.214 225 F CA -0.218 57.835 58.000 0.088 0.000 1.381 225 F CB -0.301 38.736 39.000 0.063 0.000 1.066 225 F HN 0.035 nan 8.300 nan 0.000 0.520 226 S N -0.635 115.184 115.700 0.197 0.000 2.431 226 S HA 0.054 4.514 4.470 -0.016 0.000 0.210 226 S C 0.624 175.283 174.600 0.099 0.000 1.013 226 S CA -0.139 58.130 58.200 0.114 0.000 0.920 226 S CB -0.216 63.021 63.200 0.062 0.000 0.882 226 S HN 0.205 nan 8.310 nan 0.000 0.567 227 N N 4.039 122.795 118.700 0.095 0.000 2.437 227 N HA 0.464 5.194 4.740 -0.016 0.000 0.243 227 N C -2.593 172.957 175.510 0.068 0.000 1.041 227 N CA -0.735 52.357 53.050 0.070 0.000 0.940 227 N CB 0.537 39.060 38.487 0.060 0.000 1.133 227 N HN 0.382 nan 8.380 nan 0.000 0.506 228 P HA 0.182 nan 4.420 nan 0.000 0.274 228 P C -0.138 177.180 177.300 0.031 0.000 1.260 228 P CA -0.232 62.893 63.100 0.042 0.000 0.793 228 P CB 0.937 32.657 31.700 0.033 0.000 1.048 229 Q N 0.000 119.813 119.800 0.021 0.000 2.315 229 Q HA 0.000 4.330 4.340 -0.016 0.000 0.214 229 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 229 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481