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 2o5i_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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N -1.954 119.267 121.223 -0.003 0.000 2.664 2 L HA 0.609 4.949 4.340 -0.000 0.000 0.198 2 L C 0.910 177.778 176.870 -0.003 0.000 1.057 2 L CA 0.307 55.146 54.840 -0.002 0.000 0.871 2 L CB -0.431 41.627 42.059 -0.002 0.000 1.364 2 L HN 0.514 nan 8.230 nan 0.000 0.483 3 D N 0.423 120.821 120.400 -0.004 0.000 2.041 3 D HA -0.040 4.600 4.640 -0.000 0.000 0.263 3 D C 2.046 178.342 176.300 -0.007 0.000 1.038 3 D CA 1.738 55.735 54.000 -0.005 0.000 0.903 3 D CB -0.121 40.677 40.800 -0.004 0.000 1.013 3 D HN 0.260 nan 8.370 nan 0.000 0.408 4 S N -0.902 114.792 115.700 -0.010 0.000 2.414 4 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 4 S C 1.693 176.281 174.600 -0.019 0.000 1.022 4 S CA 1.177 59.367 58.200 -0.015 0.000 0.958 4 S CB 0.027 63.216 63.200 -0.018 0.000 0.797 4 S HN 0.036 nan 8.310 nan 0.000 0.493 5 K N 0.286 120.677 120.400 -0.016 0.000 2.098 5 K HA 0.180 4.500 4.320 -0.000 0.000 0.203 5 K C 1.937 178.530 176.600 -0.012 0.000 1.051 5 K CA 0.762 57.039 56.287 -0.017 0.000 0.957 5 K CB -0.358 32.133 32.500 -0.014 0.000 0.738 5 K HN 0.280 nan 8.250 nan 0.000 0.447 6 L N 1.713 122.932 121.223 -0.007 0.000 2.079 6 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 6 L C 0.743 177.612 176.870 -0.002 0.000 1.081 6 L CA 1.623 56.462 54.840 -0.003 0.000 0.752 6 L CB -0.452 41.606 42.059 -0.001 0.000 0.896 6 L HN -0.044 nan 8.230 nan 0.000 0.433 7 K N 1.386 121.783 120.400 -0.005 0.000 2.034 7 K HA 0.195 4.515 4.320 -0.000 0.000 0.225 7 K C -0.818 175.776 176.600 -0.010 0.000 1.190 7 K CA 0.494 56.778 56.287 -0.005 0.000 1.152 7 K CB -0.895 31.600 32.500 -0.007 0.000 1.300 7 K HN 0.314 nan 8.250 nan 0.000 0.268 8 A N 4.553 127.371 122.820 -0.003 0.000 2.413 8 A HA 0.576 4.896 4.320 -0.000 0.000 0.307 8 A C -2.604 174.985 177.584 0.009 0.000 1.087 8 A CA -1.750 50.282 52.037 -0.007 0.000 0.750 8 A CB 0.936 19.933 19.000 -0.005 0.000 1.296 8 A HN 0.399 nan 8.150 nan 0.000 0.423 9 P HA 0.090 nan 4.420 nan 0.000 0.255 9 P C -0.450 176.897 177.300 0.077 0.000 1.173 9 P CA 0.350 63.469 63.100 0.031 0.000 0.780 9 P CB 0.123 31.823 31.700 0.000 0.000 0.758 10 V N 6.366 126.334 119.914 0.090 0.000 2.377 10 V HA -0.025 4.095 4.120 -0.000 0.000 0.254 10 V C 0.496 176.710 176.094 0.201 0.000 1.060 10 V CA -0.035 62.332 62.300 0.110 0.000 1.068 10 V CB -1.254 30.610 31.823 0.069 0.000 1.113 10 V HN 0.382 nan 8.190 nan 0.000 0.484 11 F N 6.036 125.998 119.950 0.019 0.000 2.462 11 F HA 0.394 4.921 4.527 0.000 0.000 0.360 11 F C 0.811 176.635 175.800 0.041 0.000 1.134 11 F CA -0.616 57.405 58.000 0.035 0.000 1.148 11 F CB 0.498 39.515 39.000 0.029 0.000 1.147 11 F HN 0.544 nan 8.300 nan 0.000 0.550 12 T N 4.309 118.781 114.554 -0.137 0.000 2.859 12 T HA 0.780 5.130 4.350 -0.000 0.000 0.281 12 T C -0.956 173.472 174.700 -0.454 0.000 1.005 12 T CA -0.624 61.319 62.100 -0.261 0.000 1.025 12 T CB 1.494 70.308 68.868 -0.089 0.000 0.977 12 T HN 0.289 nan 8.240 nan 0.000 0.458 13 V N 3.717 123.391 119.914 -0.399 0.000 2.789 13 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 13 V C -0.241 175.687 176.094 -0.277 0.000 1.073 13 V CA -1.093 60.988 62.300 -0.365 0.000 0.921 13 V CB 2.087 33.701 31.823 -0.348 0.000 1.009 13 V HN 0.945 nan 8.190 nan 0.000 0.426 14 R N 1.568 121.867 120.500 -0.334 0.000 2.625 14 R HA 0.535 4.875 4.340 -0.000 0.000 0.286 14 R C -0.939 175.122 176.300 -0.398 0.000 1.406 14 R CA -0.296 55.616 56.100 -0.314 0.000 1.052 14 R CB 1.902 32.024 30.300 -0.295 0.000 1.203 14 R HN 0.713 nan 8.270 nan 0.000 0.502 15 T N 2.055 116.431 114.554 -0.296 0.000 2.812 15 T HA 0.285 4.635 4.350 -0.000 0.000 0.282 15 T C -1.056 173.540 174.700 -0.172 0.000 0.990 15 T CA -0.637 61.303 62.100 -0.267 0.000 0.960 15 T CB 1.017 69.775 68.868 -0.184 0.000 0.948 15 T HN 0.267 nan 8.240 nan 0.000 0.438 16 Q N 3.038 122.742 119.800 -0.159 0.000 2.341 16 Q HA 0.594 4.934 4.340 -0.000 0.000 0.268 16 Q C 0.732 176.725 176.000 -0.012 0.000 1.013 16 Q CA -0.300 55.453 55.803 -0.083 0.000 0.798 16 Q CB 1.164 29.844 28.738 -0.097 0.000 1.253 16 Q HN 1.188 nan 8.270 nan 0.000 0.457 17 G N 2.729 111.529 108.800 0.000 0.000 2.645 17 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.239 17 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.239 17 G C 0.000 174.921 174.900 0.035 0.000 1.331 17 G CA 0.021 45.138 45.100 0.029 0.000 0.890 17 G HN 0.654 nan 8.290 nan 0.000 0.572 18 R N -0.066 120.466 120.500 0.054 0.000 2.397 18 R HA 0.343 4.683 4.340 -0.000 0.000 0.241 18 R C 1.604 177.955 176.300 0.085 0.000 0.914 18 R CA 0.627 56.763 56.100 0.061 0.000 1.071 18 R CB 0.553 30.886 30.300 0.054 0.000 1.116 18 R HN 0.438 nan 8.270 nan 0.000 0.524 19 E N 0.380 120.645 120.200 0.109 0.000 2.079 19 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 19 E C -0.399 176.305 176.600 0.173 0.000 0.961 19 E CA 0.756 57.250 56.400 0.156 0.000 0.823 19 E CB 0.256 30.068 29.700 0.186 0.000 0.789 19 E HN 0.208 nan 8.360 nan 0.000 0.459 20 Y N -0.609 119.676 120.300 -0.025 0.000 2.387 20 Y HA 0.576 5.126 4.550 0.000 0.000 0.336 20 Y C -0.404 175.305 175.900 -0.318 0.000 1.067 20 Y CA -0.803 57.154 58.100 -0.238 0.000 1.114 20 Y CB 1.685 40.089 38.460 -0.095 0.000 1.208 20 Y HN 0.041 nan 8.280 nan 0.000 0.458 21 G N 5.644 114.391 108.800 -0.089 0.000 2.513 21 G HA2 0.171 4.131 3.960 -0.000 0.000 0.282 21 G HA3 0.171 4.131 3.960 -0.000 0.000 0.282 21 G C -1.789 172.485 174.900 -1.044 0.000 1.397 21 G CA -0.660 44.087 45.100 -0.589 0.000 1.291 21 G HN 0.543 nan 8.290 nan 0.000 0.596 22 E N 1.114 120.766 120.200 -0.914 0.000 2.301 22 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 22 E C -1.012 175.119 176.600 -0.783 0.000 1.030 22 E CA -0.073 55.926 56.400 -0.667 0.000 0.852 22 E CB 1.743 31.203 29.700 -0.400 0.000 1.060 22 E HN 0.327 nan 8.360 nan 0.000 0.401 23 F N 0.940 120.908 119.950 0.030 0.000 2.659 23 F HA 0.232 4.759 4.527 0.000 0.000 0.342 23 F C -0.212 175.714 175.800 0.209 0.000 1.168 23 F CA -0.899 57.185 58.000 0.140 0.000 1.003 23 F CB 1.166 40.363 39.000 0.328 0.000 1.267 23 F HN 0.008 nan 8.300 nan 0.000 0.463 24 V N 4.920 125.009 119.914 0.293 0.000 2.472 24 V HA 0.644 4.764 4.120 -0.000 0.000 0.290 24 V C -0.303 175.998 176.094 0.345 0.000 1.037 24 V CA -0.805 61.639 62.300 0.240 0.000 0.908 24 V CB 1.915 33.800 31.823 0.105 0.000 0.985 24 V HN 0.669 nan 8.190 nan 0.000 0.454 25 L N 3.830 125.211 121.223 0.262 0.000 2.541 25 L HA 0.916 5.256 4.340 -0.000 0.000 0.266 25 L C -0.966 175.982 176.870 0.129 0.000 0.966 25 L CA -0.219 54.757 54.840 0.226 0.000 0.871 25 L CB 1.881 44.039 42.059 0.166 0.000 1.232 25 L HN 0.760 nan 8.230 nan 0.000 0.408 26 E N 3.694 123.956 120.200 0.104 0.000 2.407 26 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 26 E C -3.251 173.379 176.600 0.049 0.000 1.012 26 E CA -1.960 54.481 56.400 0.069 0.000 0.800 26 E CB 2.030 31.770 29.700 0.066 0.000 1.276 26 E HN 0.380 nan 8.360 nan 0.000 0.452 27 P HA 0.519 nan 4.420 nan 0.000 0.278 27 P C -0.745 176.564 177.300 0.014 0.000 1.258 27 P CA -0.549 62.568 63.100 0.028 0.000 0.811 27 P CB 0.679 32.391 31.700 0.020 0.000 1.063 28 L N -0.608 120.632 121.223 0.028 0.000 2.388 28 L HA 0.485 4.825 4.340 -0.000 0.000 0.264 28 L C 0.782 177.680 176.870 0.047 0.000 0.998 28 L CA -0.986 53.862 54.840 0.013 0.000 0.817 28 L CB 1.621 43.729 42.059 0.082 0.000 1.338 28 L HN 0.324 nan 8.230 nan 0.000 0.414 29 E N 0.692 120.885 120.200 -0.013 0.000 4.471 29 E HA 0.018 4.368 4.350 -0.000 0.000 0.553 29 E C -0.231 176.558 176.600 0.314 0.000 1.497 29 E CA -0.136 56.334 56.400 0.117 0.000 3.644 29 E CB 0.264 29.989 29.700 0.042 0.000 1.401 29 E HN 0.298 nan 8.360 nan 0.000 0.458 30 R N -0.640 120.081 120.500 0.368 0.000 2.265 30 R HA 0.241 4.581 4.340 -0.000 0.000 0.314 30 R C -0.017 176.354 176.300 0.119 0.000 1.053 30 R CA 0.867 57.092 56.100 0.208 0.000 0.931 30 R CB 0.594 30.963 30.300 0.117 0.000 1.024 30 R HN 0.667 nan 8.270 nan 0.000 0.457 31 G N 3.493 112.329 108.800 0.060 0.000 2.305 31 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 31 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 31 G C 0.140 174.947 174.900 -0.154 0.000 1.036 31 G CA 0.611 45.677 45.100 -0.056 0.000 0.887 31 G HN 0.631 nan 8.290 nan 0.000 0.505 32 F N -0.240 119.732 119.950 0.037 0.000 2.622 32 F HA 0.264 4.791 4.527 -0.000 0.000 0.288 32 F C 2.643 178.479 175.800 0.060 0.000 1.120 32 F CA 0.933 58.958 58.000 0.040 0.000 1.423 32 F CB -0.114 38.902 39.000 0.027 0.000 1.127 32 F HN 0.228 nan 8.300 nan 0.000 0.588 33 G N 0.275 109.223 108.800 0.246 0.000 2.469 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 33 G C 1.654 176.697 174.900 0.240 0.000 1.136 33 G CA 1.531 46.755 45.100 0.206 0.000 0.759 33 G HN 0.237 nan 8.290 nan 0.000 0.562 34 V N 0.805 120.833 119.914 0.190 0.000 2.548 34 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 34 V C 3.013 179.220 176.094 0.188 0.000 1.055 34 V CA 2.100 64.549 62.300 0.248 0.000 1.065 34 V CB -0.858 31.039 31.823 0.123 0.000 0.681 34 V HN 0.362 nan 8.190 nan 0.000 0.462 35 T N 0.590 115.198 114.554 0.090 0.000 2.915 35 T HA 0.002 4.352 4.350 -0.000 0.000 0.269 35 T C 1.748 176.495 174.700 0.078 0.000 1.071 35 T CA 1.315 63.440 62.100 0.041 0.000 1.132 35 T CB -0.132 68.713 68.868 -0.038 0.000 0.878 35 T HN 0.329 nan 8.240 nan 0.000 0.479 36 L N 0.136 121.428 121.223 0.116 0.000 2.189 36 L HA 0.283 4.623 4.340 -0.000 0.000 0.199 36 L C 3.078 179.948 176.870 0.000 0.000 1.074 36 L CA 0.807 55.687 54.840 0.066 0.000 0.783 36 L CB -1.070 41.039 42.059 0.085 0.000 0.955 36 L HN 0.265 nan 8.230 nan 0.000 0.460 37 G N 0.445 109.281 108.800 0.060 0.000 2.476 37 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 37 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 37 G C 1.398 175.926 174.900 -0.621 0.000 1.164 37 G CA 1.067 46.094 45.100 -0.122 0.000 0.768 37 G HN 0.325 nan 8.290 nan 0.000 0.560 38 N N 1.280 119.696 118.700 -0.473 0.000 2.084 38 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 38 N C -0.171 175.186 175.510 -0.255 0.000 1.030 38 N CA 1.483 54.265 53.050 -0.446 0.000 0.849 38 N CB -0.683 37.756 38.487 -0.081 0.000 1.012 38 N HN 0.155 nan 8.380 nan 0.000 0.423 39 P HA -0.071 nan 4.420 nan 0.000 0.215 39 P C 1.772 178.994 177.300 -0.130 0.000 1.157 39 P CA 0.975 64.014 63.100 -0.101 0.000 0.868 39 P CB -0.095 31.572 31.700 -0.054 0.000 0.788 40 L N -0.807 120.325 121.223 -0.151 0.000 2.043 40 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 40 L C 2.836 179.611 176.870 -0.157 0.000 1.075 40 L CA 1.674 56.423 54.840 -0.152 0.000 0.752 40 L CB -0.702 41.263 42.059 -0.157 0.000 0.891 40 L HN -0.084 nan 8.230 nan 0.000 0.432 41 R N 0.411 120.774 120.500 -0.228 0.000 2.073 41 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 41 R C 2.445 178.679 176.300 -0.111 0.000 1.134 41 R CA 1.452 57.437 56.100 -0.193 0.000 0.952 41 R CB -0.161 29.940 30.300 -0.332 0.000 0.850 41 R HN 0.276 nan 8.270 nan 0.000 0.433 42 R N 0.022 120.454 120.500 -0.114 0.000 2.127 42 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 42 R C 2.155 178.421 176.300 -0.056 0.000 1.134 42 R CA 1.128 57.188 56.100 -0.066 0.000 0.975 42 R CB -0.140 30.124 30.300 -0.060 0.000 0.865 42 R HN 0.292 nan 8.270 nan 0.000 0.447 43 I N 0.651 121.174 120.570 -0.077 0.000 2.296 43 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 43 I C 2.267 178.354 176.117 -0.050 0.000 1.087 43 I CA 1.039 62.293 61.300 -0.077 0.000 1.393 43 I CB -1.053 36.884 38.000 -0.106 0.000 1.093 43 I HN 0.141 nan 8.210 nan 0.000 0.421 44 L N -0.017 121.176 121.223 -0.051 0.000 2.270 44 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 44 L C 2.379 179.256 176.870 0.013 0.000 1.107 44 L CA 1.213 56.040 54.840 -0.021 0.000 0.772 44 L CB -0.313 41.736 42.059 -0.016 0.000 0.902 44 L HN 0.268 nan 8.230 nan 0.000 0.439 45 L N -2.532 118.700 121.223 0.014 0.000 2.500 45 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 45 L C 2.438 179.341 176.870 0.056 0.000 1.057 45 L CA 0.478 55.344 54.840 0.044 0.000 0.854 45 L CB 0.287 42.370 42.059 0.041 0.000 1.078 45 L HN 0.140 nan 8.230 nan 0.000 0.480 46 S N -1.414 114.306 115.700 0.033 0.000 2.452 46 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 46 S C 2.116 176.732 174.600 0.026 0.000 1.057 46 S CA 1.212 59.438 58.200 0.044 0.000 0.949 46 S CB 0.188 63.405 63.200 0.027 0.000 0.836 46 S HN 0.274 nan 8.310 nan 0.000 0.518 47 S N 1.106 116.802 115.700 -0.007 0.000 2.349 47 S HA 0.115 4.585 4.470 -0.000 0.000 0.216 47 S C 0.740 175.328 174.600 -0.020 0.000 1.033 47 S CA 0.738 58.922 58.200 -0.028 0.000 1.021 47 S CB -0.908 62.255 63.200 -0.063 0.000 0.968 47 S HN 0.567 nan 8.310 nan 0.000 0.426 48 I N 4.290 124.850 120.570 -0.015 0.000 3.085 48 I HA -0.024 4.146 4.170 -0.000 0.000 0.302 48 I C -2.025 174.089 176.117 -0.006 0.000 1.234 48 I CA -0.752 60.542 61.300 -0.011 0.000 1.396 48 I CB -0.124 37.877 38.000 0.003 0.000 1.385 48 I HN 0.323 nan 8.210 nan 0.000 0.533 49 P HA 0.292 nan 4.420 nan 0.000 0.274 49 P C -0.045 177.221 177.300 -0.057 0.000 1.231 49 P CA 0.012 63.072 63.100 -0.067 0.000 0.790 49 P CB 1.870 33.515 31.700 -0.091 0.000 0.951 50 G N 0.634 109.400 108.800 -0.057 0.000 2.772 50 G HA2 0.688 4.648 3.960 -0.000 0.000 0.284 50 G HA3 0.688 4.648 3.960 -0.000 0.000 0.284 50 G C -1.360 173.505 174.900 -0.059 0.000 1.217 50 G CA -0.424 44.651 45.100 -0.043 0.000 0.831 50 G HN 0.718 nan 8.290 nan 0.000 0.523 51 T N -2.899 111.655 114.554 0.001 0.000 3.032 51 T HA 0.832 5.182 4.350 -0.000 0.000 0.312 51 T C -0.656 174.095 174.700 0.085 0.000 1.078 51 T CA 0.228 62.336 62.100 0.013 0.000 1.028 51 T CB 1.493 70.189 68.868 -0.285 0.000 1.091 51 T HN 2.048 nan 8.240 nan 0.000 0.457 52 A N 2.301 125.185 122.820 0.107 0.000 2.587 52 A HA 0.761 5.081 4.320 -0.000 0.000 0.293 52 A C -0.512 177.035 177.584 -0.063 0.000 1.087 52 A CA -0.924 51.059 52.037 -0.091 0.000 0.692 52 A CB 1.696 20.442 19.000 -0.423 0.000 1.291 52 A HN 1.032 nan 8.150 nan 0.000 0.407 53 V N 2.375 122.234 119.914 -0.091 0.000 2.425 53 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 53 V C 1.228 177.264 176.094 -0.098 0.000 1.017 53 V CA 1.158 63.417 62.300 -0.067 0.000 1.062 53 V CB 0.138 31.928 31.823 -0.056 0.000 0.997 53 V HN 1.024 nan 8.190 nan 0.000 0.476 54 T N 2.637 117.141 114.554 -0.083 0.000 2.976 54 T HA 0.076 4.426 4.350 -0.000 0.000 0.257 54 T C 0.669 175.306 174.700 -0.105 0.000 1.051 54 T CA 0.658 62.660 62.100 -0.163 0.000 1.141 54 T CB 0.216 68.982 68.868 -0.170 0.000 0.881 54 T HN 0.592 nan 8.240 nan 0.000 0.461 55 S N -0.487 115.190 115.700 -0.039 0.000 2.565 55 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 55 S C -1.481 173.141 174.600 0.038 0.000 1.153 55 S CA -0.807 57.396 58.200 0.006 0.000 0.835 55 S CB 2.211 65.412 63.200 0.001 0.000 1.122 55 S HN 0.060 nan 8.310 nan 0.000 0.462 56 V N 2.181 122.136 119.914 0.067 0.000 3.007 56 V HA 0.645 4.765 4.120 -0.000 0.000 0.311 56 V C -1.854 174.350 176.094 0.184 0.000 1.120 56 V CA -0.715 61.647 62.300 0.105 0.000 0.980 56 V CB 2.021 33.890 31.823 0.076 0.000 1.033 56 V HN 0.872 nan 8.190 nan 0.000 0.429 57 Y N 3.782 124.093 120.300 0.019 0.000 2.344 57 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 57 Y C -0.966 174.939 175.900 0.008 0.000 1.067 57 Y CA -1.325 56.781 58.100 0.009 0.000 1.247 57 Y CB 0.942 39.406 38.460 0.007 0.000 1.113 57 Y HN 0.512 nan 8.280 nan 0.000 0.465 58 I N 5.798 126.235 120.570 -0.222 0.000 2.441 58 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 58 I C 1.236 176.958 176.117 -0.660 0.000 1.049 58 I CA 0.145 61.240 61.300 -0.341 0.000 1.381 58 I CB 1.585 39.503 38.000 -0.136 0.000 1.409 58 I HN 0.705 nan 8.210 nan 0.000 0.523 59 E N 4.182 124.010 120.200 -0.621 0.000 2.038 59 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 59 E C 1.257 177.707 176.600 -0.251 0.000 1.000 59 E CA 1.939 57.991 56.400 -0.580 0.000 0.803 59 E CB -0.081 29.433 29.700 -0.311 0.000 0.750 59 E HN 0.778 nan 8.360 nan 0.000 0.448 60 D N -0.503 119.809 120.400 -0.148 0.000 2.348 60 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 60 D C 0.472 176.755 176.300 -0.027 0.000 0.998 60 D CA -0.031 53.934 54.000 -0.058 0.000 0.873 60 D CB 0.203 40.976 40.800 -0.045 0.000 0.925 60 D HN -0.150 nan 8.370 nan 0.000 0.524 61 V N 1.292 121.183 119.914 -0.038 0.000 2.583 61 V HA 0.120 4.240 4.120 -0.000 0.000 0.287 61 V C 0.895 177.018 176.094 0.049 0.000 1.051 61 V CA -0.473 61.831 62.300 0.007 0.000 1.010 61 V CB 1.435 33.260 31.823 0.004 0.000 0.988 61 V HN 0.169 nan 8.190 nan 0.000 0.478 62 L N 3.598 124.827 121.223 0.010 0.000 2.433 62 L HA 0.439 4.779 4.340 -0.000 0.000 0.200 62 L C 0.917 177.744 176.870 -0.071 0.000 1.059 62 L CA 0.862 55.666 54.840 -0.059 0.000 0.835 62 L CB -0.744 41.203 42.059 -0.186 0.000 1.076 62 L HN 0.532 nan 8.230 nan 0.000 0.481 63 H N 0.290 119.399 119.070 0.065 0.000 2.615 63 H HA 0.293 4.849 4.556 -0.000 0.000 0.346 63 H C 0.298 175.604 175.328 -0.037 0.000 1.200 63 H CA -0.318 55.757 56.048 0.045 0.000 1.264 63 H CB 1.840 31.689 29.762 0.145 0.000 1.699 63 H HN 0.145 nan 8.280 nan 0.000 0.567 64 E N 1.259 121.421 120.200 -0.064 0.000 2.208 64 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 64 E C 0.073 176.479 176.600 -0.323 0.000 0.988 64 E CA 0.797 57.015 56.400 -0.303 0.000 0.828 64 E CB 0.105 29.458 29.700 -0.578 0.000 0.763 64 E HN 0.435 nan 8.360 nan 0.000 0.478 65 F N 1.021 121.018 119.950 0.078 0.000 2.660 65 F HA 0.258 4.785 4.527 -0.000 0.000 0.297 65 F C 0.533 176.370 175.800 0.062 0.000 1.132 65 F CA -0.598 57.428 58.000 0.044 0.000 1.372 65 F CB 0.507 39.507 39.000 0.000 0.000 1.003 65 F HN -0.188 nan 8.300 nan 0.000 0.524 66 S N -0.636 115.179 115.700 0.192 0.000 2.730 66 S HA 0.502 4.972 4.470 -0.000 0.000 0.284 66 S C 0.107 174.764 174.600 0.094 0.000 1.153 66 S CA -0.618 57.670 58.200 0.148 0.000 0.995 66 S CB 1.825 65.101 63.200 0.126 0.000 1.058 66 S HN 0.145 nan 8.310 nan 0.000 0.552 67 T N 0.958 115.556 114.554 0.073 0.000 2.861 67 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 67 T C -0.957 173.762 174.700 0.032 0.000 1.003 67 T CA -0.648 61.481 62.100 0.049 0.000 0.977 67 T CB 0.139 69.035 68.868 0.047 0.000 0.996 67 T HN 0.432 nan 8.240 nan 0.000 0.448 68 I N 6.338 126.920 120.570 0.019 0.000 2.331 68 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 68 I C -2.100 174.020 176.117 0.004 0.000 0.998 68 I CA -2.499 58.804 61.300 0.005 0.000 1.267 68 I CB 1.693 39.687 38.000 -0.010 0.000 1.386 68 I HN 0.435 nan 8.210 nan 0.000 0.476 69 P HA 0.040 nan 4.420 nan 0.000 0.268 69 P C 0.865 178.164 177.300 -0.002 0.000 1.208 69 P CA 0.599 63.700 63.100 0.002 0.000 0.777 69 P CB 0.595 32.295 31.700 0.000 0.000 0.875 70 G N 0.377 109.177 108.800 0.000 0.000 2.196 70 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.268 70 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.268 70 G C -0.097 174.804 174.900 0.001 0.000 0.975 70 G CA 0.273 45.372 45.100 -0.001 0.000 0.648 70 G HN 0.511 nan 8.290 nan 0.000 0.538 71 V N 0.907 120.824 119.914 0.004 0.000 2.409 71 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 71 V C 1.371 177.478 176.094 0.021 0.000 1.017 71 V CA -0.147 62.160 62.300 0.010 0.000 0.841 71 V CB 1.437 33.261 31.823 0.002 0.000 1.003 71 V HN 0.335 nan 8.190 nan 0.000 0.426 72 K N 3.524 123.942 120.400 0.030 0.000 1.987 72 K HA -0.138 4.182 4.320 -0.000 0.000 0.216 72 K C 0.783 177.404 176.600 0.035 0.000 1.051 72 K CA 1.580 57.886 56.287 0.032 0.000 0.942 72 K CB 0.143 32.666 32.500 0.038 0.000 0.722 72 K HN 0.807 nan 8.250 nan 0.000 0.444 73 E N 1.992 122.219 120.200 0.045 0.000 2.437 73 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 73 E C -0.419 176.204 176.600 0.039 0.000 1.030 73 E CA 0.133 56.561 56.400 0.046 0.000 0.934 73 E CB 0.358 30.095 29.700 0.061 0.000 0.943 73 E HN 0.284 nan 8.360 nan 0.000 0.444 74 D N 0.503 120.928 120.400 0.042 0.000 2.294 74 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 74 D C 1.078 177.401 176.300 0.038 0.000 1.058 74 D CA -0.575 53.452 54.000 0.044 0.000 0.950 74 D CB 1.378 42.212 40.800 0.056 0.000 1.158 74 D HN 0.091 nan 8.370 nan 0.000 0.453 75 V N 2.288 122.223 119.914 0.035 0.000 2.313 75 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 75 V C 2.180 178.277 176.094 0.006 0.000 1.070 75 V CA 1.993 64.303 62.300 0.017 0.000 1.057 75 V CB -0.598 31.233 31.823 0.012 0.000 0.653 75 V HN 0.594 nan 8.190 nan 0.000 0.450 76 V N 0.165 120.085 119.914 0.010 0.000 2.358 76 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 76 V C 2.465 178.572 176.094 0.022 0.000 1.047 76 V CA 2.143 64.445 62.300 0.002 0.000 1.035 76 V CB -0.845 30.999 31.823 0.036 0.000 0.658 76 V HN 0.678 nan 8.190 nan 0.000 0.452 77 E N 1.170 121.391 120.200 0.035 0.000 2.150 77 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 77 E C 1.835 178.461 176.600 0.042 0.000 0.985 77 E CA 1.624 58.048 56.400 0.040 0.000 0.814 77 E CB -0.452 29.275 29.700 0.045 0.000 0.752 77 E HN 0.647 nan 8.360 nan 0.000 0.466 78 I N 1.380 121.973 120.570 0.039 0.000 2.193 78 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 78 I C 2.582 178.722 176.117 0.038 0.000 1.084 78 I CA 1.262 62.588 61.300 0.042 0.000 1.365 78 I CB -0.668 37.352 38.000 0.034 0.000 1.064 78 I HN 0.200 nan 8.210 nan 0.000 0.410 79 I N -0.733 119.851 120.570 0.024 0.000 2.530 79 I HA -0.241 3.929 4.170 -0.000 0.000 0.257 79 I C 2.416 178.542 176.117 0.016 0.000 1.179 79 I CA 1.426 62.736 61.300 0.017 0.000 1.440 79 I CB -0.417 37.581 38.000 -0.003 0.000 1.087 79 I HN 0.190 nan 8.210 nan 0.000 0.440 80 L N 1.965 123.201 121.223 0.021 0.000 2.044 80 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 80 L C 2.178 179.066 176.870 0.031 0.000 1.075 80 L CA 1.902 56.757 54.840 0.025 0.000 0.747 80 L CB -1.124 40.953 42.059 0.030 0.000 0.903 80 L HN 0.244 nan 8.230 nan 0.000 0.435 81 N N -1.158 117.567 118.700 0.041 0.000 2.289 81 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 81 N C 1.748 177.284 175.510 0.044 0.000 1.016 81 N CA 0.944 54.024 53.050 0.051 0.000 0.872 81 N CB -0.115 38.415 38.487 0.071 0.000 0.973 81 N HN 0.294 nan 8.380 nan 0.000 0.433 82 L N 0.305 121.551 121.223 0.037 0.000 2.093 82 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 82 L C 1.807 178.674 176.870 -0.006 0.000 1.085 82 L CA 1.015 55.869 54.840 0.023 0.000 0.755 82 L CB -0.374 41.703 42.059 0.029 0.000 0.904 82 L HN 0.128 nan 8.230 nan 0.000 0.435 83 K N 0.247 120.642 120.400 -0.008 0.000 2.360 83 K HA -0.218 4.102 4.320 -0.000 0.000 0.201 83 K C 1.851 178.444 176.600 -0.012 0.000 1.046 83 K CA 1.132 57.403 56.287 -0.026 0.000 0.945 83 K CB -0.042 32.449 32.500 -0.014 0.000 0.750 83 K HN 0.177 nan 8.250 nan 0.000 0.464 84 E N 0.782 120.986 120.200 0.006 0.000 2.371 84 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 84 E C -0.177 176.429 176.600 0.011 0.000 1.012 84 E CA 0.008 56.417 56.400 0.016 0.000 0.860 84 E CB 0.199 29.917 29.700 0.030 0.000 0.811 84 E HN -0.004 nan 8.360 nan 0.000 0.502 85 L N 1.312 122.533 121.223 -0.004 0.000 2.418 85 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 85 L C -0.703 176.155 176.870 -0.020 0.000 1.135 85 L CA 0.064 54.892 54.840 -0.020 0.000 0.870 85 L CB 1.191 43.211 42.059 -0.065 0.000 1.154 85 L HN -0.077 nan 8.230 nan 0.000 0.462 86 V N 7.576 127.487 119.914 -0.006 0.000 2.328 86 V HA 0.539 4.659 4.120 -0.000 0.000 0.278 86 V C -0.388 175.712 176.094 0.011 0.000 1.021 86 V CA -0.437 61.865 62.300 0.004 0.000 0.838 86 V CB 1.468 33.299 31.823 0.014 0.000 0.999 86 V HN 0.634 nan 8.190 nan 0.000 0.447 87 V N 4.459 124.391 119.914 0.030 0.000 2.713 87 V HA 0.729 4.849 4.120 -0.000 0.000 0.307 87 V C -0.097 176.041 176.094 0.073 0.000 1.052 87 V CA -0.987 61.368 62.300 0.092 0.000 0.967 87 V CB 1.628 33.577 31.823 0.211 0.000 1.019 87 V HN 0.950 nan 8.190 nan 0.000 0.459 88 R N 2.666 123.245 120.500 0.132 0.000 2.507 88 R HA 0.523 4.862 4.340 -0.000 0.000 0.298 88 R C -1.556 174.878 176.300 0.223 0.000 1.087 88 R CA -0.487 55.641 56.100 0.048 0.000 0.917 88 R CB 0.880 31.194 30.300 0.024 0.000 1.173 88 R HN 0.700 nan 8.270 nan 0.000 0.472 89 F N 3.044 122.993 119.950 -0.002 0.000 2.368 89 F HA 0.285 4.812 4.527 0.000 0.000 0.315 89 F C 1.129 176.928 175.800 -0.001 0.000 1.145 89 F CA -1.387 56.611 58.000 -0.004 0.000 1.095 89 F CB 0.233 39.230 39.000 -0.007 0.000 1.286 89 F HN 0.398 nan 8.300 nan 0.000 0.530 90 L N 0.759 122.109 121.223 0.210 0.000 2.609 90 L HA 0.341 4.681 4.340 -0.000 0.000 0.230 90 L C -0.534 176.388 176.870 0.087 0.000 1.087 90 L CA 0.575 55.478 54.840 0.106 0.000 0.874 90 L CB -0.567 41.537 42.059 0.074 0.000 1.114 90 L HN 0.830 nan 8.230 nan 0.000 0.488 91 N N -3.851 114.917 118.700 0.114 0.000 2.591 91 N HA 0.425 5.165 4.740 -0.000 0.000 0.263 91 N C -2.552 173.011 175.510 0.089 0.000 1.308 91 N CA -1.534 51.561 53.050 0.075 0.000 0.837 91 N CB 0.505 39.021 38.487 0.048 0.000 1.548 91 N HN -0.394 nan 8.380 nan 0.000 0.493 92 P HA -0.198 nan 4.420 nan 0.000 0.218 92 P C 0.695 178.025 177.300 0.051 0.000 1.152 92 P CA 1.768 64.898 63.100 0.049 0.000 0.857 92 P CB 0.073 31.788 31.700 0.024 0.000 0.787 93 S N -0.894 114.829 115.700 0.038 0.000 2.420 93 S HA -0.130 4.340 4.470 -0.000 0.000 0.237 93 S C 0.983 175.594 174.600 0.017 0.000 1.023 93 S CA 0.827 59.040 58.200 0.021 0.000 0.991 93 S CB -0.798 62.409 63.200 0.012 0.000 0.792 93 S HN 0.187 nan 8.310 nan 0.000 0.488 94 L N 1.994 123.243 121.223 0.045 0.000 2.397 94 L HA 0.247 4.587 4.340 -0.000 0.000 0.263 94 L C 1.031 177.962 176.870 0.102 0.000 1.136 94 L CA -0.311 54.531 54.840 0.004 0.000 1.019 94 L CB 0.675 42.700 42.059 -0.057 0.000 1.352 94 L HN 0.148 nan 8.230 nan 0.000 0.420 95 Q N 0.202 120.033 119.800 0.053 0.000 2.061 95 Q HA 0.008 4.348 4.340 -0.000 0.000 0.195 95 Q C 0.806 176.860 176.000 0.090 0.000 0.967 95 Q CA 0.863 56.720 55.803 0.090 0.000 0.829 95 Q CB 0.398 29.157 28.738 0.035 0.000 0.900 95 Q HN 0.447 nan 8.270 nan 0.000 0.450 96 T N 0.503 115.053 114.554 -0.007 0.000 2.906 96 T HA 0.514 4.864 4.350 -0.000 0.000 0.302 96 T C -1.457 173.163 174.700 -0.133 0.000 1.002 96 T CA -0.631 61.447 62.100 -0.038 0.000 0.988 96 T CB 0.714 69.571 68.868 -0.018 0.000 0.972 96 T HN -0.113 nan 8.240 nan 0.000 0.447 97 V N 5.472 125.240 119.914 -0.243 0.000 2.417 97 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 97 V C 0.530 176.524 176.094 -0.167 0.000 1.024 97 V CA -0.767 61.364 62.300 -0.282 0.000 0.861 97 V CB 1.762 33.255 31.823 -0.550 0.000 0.985 97 V HN 0.941 nan 8.190 nan 0.000 0.436 98 T N 6.620 121.115 114.554 -0.098 0.000 2.762 98 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 98 T C -0.202 174.490 174.700 -0.013 0.000 0.977 98 T CA -0.252 61.825 62.100 -0.038 0.000 0.961 98 T CB 0.421 69.287 68.868 -0.003 0.000 0.944 98 T HN 0.243 nan 8.240 nan 0.000 0.481 99 L N 4.635 125.854 121.223 -0.008 0.000 2.367 99 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 99 L C -0.219 176.808 176.870 0.261 0.000 1.129 99 L CA 0.138 55.019 54.840 0.068 0.000 0.839 99 L CB 0.351 42.317 42.059 -0.155 0.000 1.133 99 L HN 0.520 nan 8.230 nan 0.000 0.453 100 L N 5.704 127.095 121.223 0.279 0.000 2.346 100 L HA 0.729 5.069 4.340 -0.000 0.000 0.276 100 L C -0.699 176.221 176.870 0.084 0.000 1.006 100 L CA -0.667 54.279 54.840 0.178 0.000 0.817 100 L CB 1.868 43.973 42.059 0.078 0.000 1.272 100 L HN 0.490 nan 8.230 nan 0.000 0.421 101 L N 3.118 124.261 121.223 -0.133 0.000 2.549 101 L HA 0.603 4.943 4.340 -0.000 0.000 0.259 101 L C -1.627 175.070 176.870 -0.288 0.000 0.934 101 L CA -0.414 54.187 54.840 -0.397 0.000 0.865 101 L CB 2.222 43.576 42.059 -1.175 0.000 1.352 101 L HN 0.679 nan 8.230 nan 0.000 0.410 102 K N 4.147 124.410 120.400 -0.229 0.000 2.581 102 K HA 0.857 5.177 4.320 -0.000 0.000 0.249 102 K C -1.915 174.595 176.600 -0.150 0.000 0.966 102 K CA -0.266 55.919 56.287 -0.169 0.000 0.811 102 K CB 2.088 34.519 32.500 -0.115 0.000 1.223 102 K HN 0.797 nan 8.250 nan 0.000 0.438 103 A N 3.681 126.416 122.820 -0.142 0.000 2.475 103 A HA 0.707 5.027 4.320 -0.000 0.000 0.301 103 A C -1.440 176.092 177.584 -0.086 0.000 1.059 103 A CA -0.667 51.302 52.037 -0.113 0.000 0.710 103 A CB 1.592 20.514 19.000 -0.129 0.000 1.288 103 A HN 0.756 nan 8.150 nan 0.000 0.408 104 E N -0.161 120.000 120.200 -0.065 0.000 2.392 104 E HA 0.692 5.042 4.350 -0.000 0.000 0.269 104 E C 0.359 176.936 176.600 -0.039 0.000 0.924 104 E CA 0.240 56.609 56.400 -0.051 0.000 0.784 104 E CB 2.072 31.745 29.700 -0.045 0.000 1.292 104 E HN 1.916 nan 8.360 nan 0.000 0.447 105 G N 1.193 109.975 108.800 -0.030 0.000 2.593 105 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.237 105 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.237 105 G C -2.207 172.682 174.900 -0.017 0.000 1.312 105 G CA -0.765 44.322 45.100 -0.021 0.000 0.896 105 G HN 0.483 nan 8.290 nan 0.000 0.574 106 P HA 0.205 nan 4.420 nan 0.000 0.262 106 P C -0.100 177.198 177.300 -0.003 0.000 1.647 106 P CA 0.924 64.021 63.100 -0.004 0.000 0.865 106 P CB -0.648 31.051 31.700 -0.002 0.000 1.834 107 K N -1.296 119.098 120.400 -0.010 0.000 2.385 107 K HA 0.492 4.812 4.320 -0.000 0.000 0.248 107 K C -0.617 175.976 176.600 -0.011 0.000 0.955 107 K CA -0.981 55.299 56.287 -0.011 0.000 0.816 107 K CB 2.126 34.610 32.500 -0.026 0.000 1.250 107 K HN -0.106 nan 8.250 nan 0.000 0.434 108 E N 1.463 121.664 120.200 0.001 0.000 2.229 108 E HA 0.139 4.489 4.350 -0.000 0.000 0.283 108 E C -0.775 175.756 176.600 -0.116 0.000 1.030 108 E CA -0.731 55.664 56.400 -0.009 0.000 0.836 108 E CB 1.637 31.396 29.700 0.099 0.000 1.068 108 E HN 0.262 nan 8.360 nan 0.000 0.401 109 V N 5.160 124.944 119.914 -0.217 0.000 2.368 109 V HA 0.141 4.261 4.120 -0.000 0.000 0.266 109 V C 0.304 176.240 176.094 -0.265 0.000 1.045 109 V CA -0.228 61.943 62.300 -0.215 0.000 0.899 109 V CB 0.380 32.085 31.823 -0.197 0.000 1.006 109 V HN 0.549 nan 8.190 nan 0.000 0.470 110 K N 2.883 123.196 120.400 -0.145 0.000 2.168 110 K HA 0.678 4.998 4.320 -0.000 0.000 0.239 110 K C 1.198 177.832 176.600 0.057 0.000 0.999 110 K CA -0.287 55.964 56.287 -0.059 0.000 0.900 110 K CB 1.513 34.009 32.500 -0.007 0.000 1.111 110 K HN 0.555 nan 8.250 nan 0.000 0.452 111 A N 1.165 124.066 122.820 0.136 0.000 2.168 111 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 111 A C 1.712 179.472 177.584 0.293 0.000 1.152 111 A CA 0.919 53.129 52.037 0.288 0.000 0.716 111 A CB -0.492 18.602 19.000 0.156 0.000 0.794 111 A HN 0.740 nan 8.150 nan 0.000 0.465 112 R N -0.461 120.131 120.500 0.154 0.000 2.307 112 R HA -0.026 4.314 4.340 -0.000 0.000 0.199 112 R C 0.822 177.186 176.300 0.106 0.000 1.000 112 R CA 1.314 57.487 56.100 0.121 0.000 1.023 112 R CB -0.529 29.813 30.300 0.070 0.000 0.908 112 R HN 0.310 nan 8.270 nan 0.000 0.473 113 D N 0.370 120.813 120.400 0.072 0.000 2.363 113 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 113 D C -0.464 175.786 176.300 -0.083 0.000 0.994 113 D CA 0.109 54.084 54.000 -0.042 0.000 0.890 113 D CB -0.018 40.698 40.800 -0.140 0.000 0.906 113 D HN 0.078 nan 8.370 nan 0.000 0.530 114 F N 0.910 120.850 119.950 -0.017 0.000 2.495 114 F HA 0.162 4.689 4.527 -0.000 0.000 0.365 114 F C 0.459 176.251 175.800 -0.013 0.000 1.090 114 F CA -1.085 56.906 58.000 -0.016 0.000 1.235 114 F CB 0.447 39.440 39.000 -0.011 0.000 1.119 114 F HN -0.112 nan 8.300 nan 0.000 0.562 115 L N 4.154 125.455 121.223 0.130 0.000 2.584 115 L HA 0.313 4.653 4.340 -0.000 0.000 0.272 115 L C -2.584 174.341 176.870 0.091 0.000 1.195 115 L CA -1.646 53.241 54.840 0.078 0.000 0.920 115 L CB -1.021 41.064 42.059 0.043 0.000 1.173 115 L HN 0.288 nan 8.230 nan 0.000 0.489 116 P HA 0.117 nan 4.420 nan 0.000 0.264 116 P C -0.714 176.601 177.300 0.026 0.000 1.183 116 P CA -0.036 63.092 63.100 0.046 0.000 0.763 116 P CB 0.806 32.527 31.700 0.035 0.000 0.807 117 V N 2.952 122.873 119.914 0.011 0.000 2.483 117 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 117 V C 1.326 177.412 176.094 -0.013 0.000 1.035 117 V CA -0.078 62.213 62.300 -0.014 0.000 0.896 117 V CB 1.058 32.850 31.823 -0.051 0.000 0.986 117 V HN 0.699 nan 8.190 nan 0.000 0.447 118 A N 3.671 126.482 122.820 -0.015 0.000 1.863 118 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 118 A C 1.411 178.993 177.584 -0.003 0.000 1.233 118 A CA 2.688 54.721 52.037 -0.007 0.000 0.655 118 A CB -0.630 18.364 19.000 -0.010 0.000 0.839 118 A HN 0.949 nan 8.150 nan 0.000 0.454 119 D N -1.585 118.808 120.400 -0.013 0.000 2.339 119 D HA 0.313 4.953 4.640 -0.000 0.000 0.217 119 D C -0.058 176.258 176.300 0.025 0.000 1.050 119 D CA 0.068 54.073 54.000 0.008 0.000 0.856 119 D CB 0.190 40.994 40.800 0.007 0.000 0.922 119 D HN 0.208 nan 8.370 nan 0.000 0.518 120 V N 0.583 120.494 119.914 -0.005 0.000 2.547 120 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 120 V C 0.068 176.193 176.094 0.052 0.000 1.040 120 V CA -0.890 61.425 62.300 0.024 0.000 0.913 120 V CB 2.353 34.113 31.823 -0.106 0.000 0.992 120 V HN 0.020 nan 8.190 nan 0.000 0.449 121 E N 2.940 123.198 120.200 0.096 0.000 2.288 121 E HA 0.569 4.919 4.350 -0.000 0.000 0.268 121 E C -1.700 174.939 176.600 0.064 0.000 0.885 121 E CA -0.782 55.658 56.400 0.068 0.000 0.767 121 E CB 2.412 32.150 29.700 0.063 0.000 1.220 121 E HN 0.636 nan 8.360 nan 0.000 0.427 122 I N 5.390 125.985 120.570 0.041 0.000 2.390 122 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 122 I C 1.293 177.430 176.117 0.033 0.000 1.016 122 I CA -0.260 61.056 61.300 0.027 0.000 1.151 122 I CB 1.033 39.039 38.000 0.009 0.000 1.293 122 I HN 0.497 nan 8.210 nan 0.000 0.458 123 M N 2.867 122.487 119.600 0.032 0.000 2.556 123 M HA 0.136 4.616 4.480 -0.000 0.000 0.245 123 M C 0.549 176.870 176.300 0.034 0.000 1.128 123 M CA 0.670 55.990 55.300 0.034 0.000 1.069 123 M CB -0.451 32.169 32.600 0.033 0.000 1.469 123 M HN 0.410 nan 8.290 nan 0.000 0.494 124 N N 1.822 120.540 118.700 0.030 0.000 3.170 124 N HA 0.227 4.967 4.740 -0.000 0.000 0.305 124 N C -2.149 173.388 175.510 0.046 0.000 1.499 124 N CA -1.448 51.623 53.050 0.035 0.000 1.110 124 N CB 0.753 39.255 38.487 0.025 0.000 1.390 124 N HN 0.015 nan 8.380 nan 0.000 0.508 125 P HA -0.089 nan 4.420 nan 0.000 0.210 125 P C 0.524 177.865 177.300 0.068 0.000 1.189 125 P CA 1.295 64.432 63.100 0.062 0.000 0.920 125 P CB 0.227 31.958 31.700 0.052 0.000 0.782 126 D N -0.678 119.760 120.400 0.063 0.000 2.392 126 D HA -0.048 4.592 4.640 -0.000 0.000 0.228 126 D C 0.789 177.143 176.300 0.089 0.000 1.003 126 D CA 0.140 54.182 54.000 0.071 0.000 0.917 126 D CB -0.389 40.450 40.800 0.065 0.000 0.890 126 D HN 0.120 nan 8.370 nan 0.000 0.532 127 L N 2.247 123.519 121.223 0.083 0.000 2.578 127 L HA -0.077 4.263 4.340 -0.000 0.000 0.279 127 L C 0.255 177.191 176.870 0.109 0.000 1.227 127 L CA 0.319 55.217 54.840 0.096 0.000 0.900 127 L CB 0.171 42.277 42.059 0.077 0.000 1.144 127 L HN 0.039 nan 8.230 nan 0.000 0.496 128 H N 6.313 125.412 119.070 0.048 0.000 2.723 128 H HA 0.153 4.709 4.556 0.000 0.000 0.294 128 H C 0.575 175.933 175.328 0.050 0.000 1.079 128 H CA -0.450 55.624 56.048 0.044 0.000 1.411 128 H CB 0.987 30.767 29.762 0.030 0.000 1.439 128 H HN 0.638 nan 8.280 nan 0.000 0.474 129 I N 2.934 123.385 120.570 -0.199 0.000 2.429 129 I HA 0.167 4.337 4.170 -0.000 0.000 0.247 129 I C 1.141 177.226 176.117 -0.053 0.000 1.099 129 I CA 0.577 61.843 61.300 -0.057 0.000 1.422 129 I CB -0.894 37.091 38.000 -0.026 0.000 1.112 129 I HN 0.486 nan 8.210 nan 0.000 0.430 130 A N 0.372 123.060 122.820 -0.220 0.000 2.566 130 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 130 A C -0.504 177.095 177.584 0.024 0.000 1.071 130 A CA -0.154 51.873 52.037 -0.018 0.000 0.658 130 A CB 0.728 19.715 19.000 -0.021 0.000 1.285 130 A HN 0.174 nan 8.150 nan 0.000 0.427 131 T N -0.272 114.376 114.554 0.158 0.000 2.788 131 T HA 0.603 4.953 4.350 -0.000 0.000 0.296 131 T C -0.891 173.841 174.700 0.054 0.000 1.009 131 T CA -0.435 61.752 62.100 0.145 0.000 0.949 131 T CB 0.329 69.289 68.868 0.153 0.000 0.946 131 T HN 0.576 nan 8.240 nan 0.000 0.453 132 L N 3.319 124.556 121.223 0.022 0.000 2.289 132 L HA 0.566 4.906 4.340 -0.000 0.000 0.285 132 L C 0.973 177.847 176.870 0.007 0.000 1.049 132 L CA -0.244 54.598 54.840 0.003 0.000 0.804 132 L CB 1.417 43.464 42.059 -0.021 0.000 1.195 132 L HN 0.813 nan 8.230 nan 0.000 0.428 133 E N 2.179 122.382 120.200 0.005 0.000 2.110 133 E HA 0.175 4.525 4.350 -0.000 0.000 0.220 133 E C -0.471 176.128 176.600 -0.001 0.000 0.893 133 E CA 0.860 57.263 56.400 0.005 0.000 1.027 133 E CB 0.436 30.139 29.700 0.006 0.000 1.017 133 E HN 0.494 nan 8.360 nan 0.000 0.522 134 E N -1.415 118.783 120.200 -0.003 0.000 2.292 134 E HA 0.412 4.762 4.350 -0.000 0.000 0.272 134 E C -0.322 176.273 176.600 -0.008 0.000 0.881 134 E CA -0.114 56.283 56.400 -0.006 0.000 0.754 134 E CB 1.663 31.361 29.700 -0.004 0.000 1.201 134 E HN 0.581 nan 8.360 nan 0.000 0.425 135 G N 2.063 110.856 108.800 -0.012 0.000 2.225 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.267 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.267 135 G C 0.522 175.412 174.900 -0.017 0.000 1.024 135 G CA 0.265 45.357 45.100 -0.014 0.000 0.784 135 G HN 0.623 nan 8.290 nan 0.000 0.507 136 G N -0.233 108.555 108.800 -0.019 0.000 2.391 136 G HA2 0.507 4.467 3.960 -0.000 0.000 0.305 136 G HA3 0.507 4.467 3.960 -0.000 0.000 0.305 136 G C 0.224 175.103 174.900 -0.035 0.000 1.072 136 G CA -0.484 44.602 45.100 -0.024 0.000 1.016 136 G HN 0.393 nan 8.290 nan 0.000 0.418 137 R N 3.762 124.239 120.500 -0.039 0.000 2.239 137 R HA 0.355 4.695 4.340 -0.000 0.000 0.332 137 R C -1.521 174.739 176.300 -0.065 0.000 0.988 137 R CA -0.674 55.395 56.100 -0.051 0.000 0.859 137 R CB 0.972 31.244 30.300 -0.046 0.000 1.148 137 R HN 0.463 nan 8.270 nan 0.000 0.482 138 L N 5.063 126.238 121.223 -0.081 0.000 2.377 138 L HA 0.436 4.776 4.340 -0.000 0.000 0.270 138 L C -1.527 175.267 176.870 -0.126 0.000 0.991 138 L CA -0.510 54.270 54.840 -0.100 0.000 0.851 138 L CB 1.254 43.254 42.059 -0.097 0.000 1.218 138 L HN 0.515 nan 8.230 nan 0.000 0.420 139 N N 6.595 125.212 118.700 -0.139 0.000 2.491 139 N HA 0.661 5.401 4.740 -0.000 0.000 0.274 139 N C -1.172 174.229 175.510 -0.181 0.000 1.023 139 N CA -0.541 52.418 53.050 -0.151 0.000 0.902 139 N CB 1.114 39.520 38.487 -0.134 0.000 1.267 139 N HN 0.652 nan 8.380 nan 0.000 0.503 140 M N 0.635 120.147 119.600 -0.146 0.000 2.631 140 M HA 0.604 5.084 4.480 -0.000 0.000 0.288 140 M C -1.443 174.859 176.300 0.003 0.000 1.260 140 M CA -0.770 54.466 55.300 -0.107 0.000 0.842 140 M CB 2.575 35.138 32.600 -0.063 0.000 1.743 140 M HN 0.305 nan 8.290 nan 0.000 0.461 141 E N 1.795 122.041 120.200 0.077 0.000 2.235 141 E HA 0.515 4.865 4.350 -0.000 0.000 0.252 141 E C -0.898 175.799 176.600 0.161 0.000 0.886 141 E CA -1.004 55.485 56.400 0.147 0.000 0.767 141 E CB 2.040 31.842 29.700 0.170 0.000 1.205 141 E HN 0.649 nan 8.360 nan 0.000 0.421 142 V N 0.913 120.933 119.914 0.177 0.000 2.350 142 V HA 0.471 4.591 4.120 -0.000 0.000 0.276 142 V C 0.239 176.355 176.094 0.036 0.000 1.028 142 V CA -0.951 61.414 62.300 0.108 0.000 0.860 142 V CB 1.151 33.044 31.823 0.116 0.000 0.990 142 V HN 0.690 nan 8.190 nan 0.000 0.453 143 R N 3.594 124.107 120.500 0.022 0.000 2.641 143 R HA 0.682 5.022 4.340 -0.000 0.000 0.269 143 R C -1.095 175.197 176.300 -0.013 0.000 1.074 143 R CA -0.240 55.856 56.100 -0.006 0.000 1.133 143 R CB 1.367 31.661 30.300 -0.010 0.000 1.029 143 R HN 0.752 nan 8.270 nan 0.000 0.488 144 V N 2.957 122.869 119.914 -0.004 0.000 2.686 144 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 144 V C -1.094 175.115 176.094 0.192 0.000 1.065 144 V CA -0.831 61.520 62.300 0.085 0.000 0.894 144 V CB 2.159 34.035 31.823 0.089 0.000 1.004 144 V HN 0.877 nan 8.190 nan 0.000 0.424 145 D N 1.339 121.924 120.400 0.309 0.000 2.531 145 D HA 0.688 5.328 4.640 -0.000 0.000 0.244 145 D C -0.612 175.891 176.300 0.339 0.000 1.090 145 D CA -0.850 53.346 54.000 0.325 0.000 0.989 145 D CB 1.841 42.762 40.800 0.202 0.000 1.433 145 D HN 0.674 nan 8.370 nan 0.000 0.492 146 R N 0.124 120.718 120.500 0.157 0.000 2.343 146 R HA 0.825 5.165 4.340 -0.000 0.000 0.320 146 R C -0.202 175.885 176.300 -0.355 0.000 0.956 146 R CA -0.825 55.221 56.100 -0.091 0.000 0.836 146 R CB 1.583 31.843 30.300 -0.067 0.000 1.151 146 R HN 0.431 nan 8.270 nan 0.000 0.450 147 G N 1.266 109.612 108.800 -0.757 0.000 2.846 147 G HA2 0.580 4.540 3.960 -0.000 0.000 0.299 147 G HA3 0.580 4.540 3.960 -0.000 0.000 0.299 147 G C -1.199 173.206 174.900 -0.825 0.000 1.242 147 G CA -0.234 44.175 45.100 -1.152 0.000 0.800 147 G HN 0.711 nan 8.290 nan 0.000 0.538 148 V N -2.941 116.577 119.914 -0.660 0.000 2.888 148 V HA 0.909 5.029 4.120 -0.000 0.000 0.309 148 V C 0.677 176.850 176.094 0.131 0.000 1.114 148 V CA 0.528 62.746 62.300 -0.136 0.000 0.940 148 V CB 0.882 32.655 31.823 -0.083 0.000 1.021 148 V HN 2.775 nan 8.190 nan 0.000 0.426 149 G N 2.478 111.426 108.800 0.247 0.000 2.525 149 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 149 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 149 G C -1.053 174.100 174.900 0.421 0.000 1.238 149 G CA 0.562 45.834 45.100 0.288 0.000 0.926 149 G HN 2.067 nan 8.290 nan 0.000 0.574 150 Y N -0.304 120.109 120.300 0.189 0.000 2.350 150 Y HA 0.584 5.133 4.550 -0.000 0.000 0.338 150 Y C -0.057 175.916 175.900 0.123 0.000 0.961 150 Y CA -0.693 57.467 58.100 0.100 0.000 1.100 150 Y CB 2.121 40.601 38.460 0.034 0.000 1.179 150 Y HN 0.576 nan 8.280 nan 0.000 0.454 151 V N 8.230 128.065 119.914 -0.132 0.000 2.376 151 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 151 V C -2.402 173.583 176.094 -0.182 0.000 1.015 151 V CA -2.250 60.060 62.300 0.017 0.000 0.834 151 V CB 1.275 33.270 31.823 0.286 0.000 1.001 151 V HN 0.700 nan 8.190 nan 0.000 0.428 152 P HA 0.072 nan 4.420 nan 0.000 0.266 152 P C 0.870 177.949 177.300 -0.368 0.000 1.195 152 P CA 0.176 63.217 63.100 -0.099 0.000 0.768 152 P CB 0.858 32.563 31.700 0.008 0.000 0.838 153 A N 3.091 125.732 122.820 -0.299 0.000 2.084 153 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 153 A C 2.051 179.411 177.584 -0.374 0.000 1.161 153 A CA 1.754 53.563 52.037 -0.380 0.000 0.653 153 A CB -1.023 17.922 19.000 -0.090 0.000 0.802 153 A HN 0.680 nan 8.150 nan 0.000 0.457 154 E N -0.693 119.367 120.200 -0.233 0.000 2.112 154 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 154 E C 1.899 178.414 176.600 -0.141 0.000 0.979 154 E CA 1.124 57.447 56.400 -0.129 0.000 0.814 154 E CB -0.010 29.655 29.700 -0.059 0.000 0.762 154 E HN 0.426 nan 8.360 nan 0.000 0.460 155 K N -0.143 120.138 120.400 -0.199 0.000 2.025 155 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 155 K C 2.049 178.611 176.600 -0.064 0.000 1.049 155 K CA 2.069 58.291 56.287 -0.108 0.000 0.933 155 K CB -0.213 32.247 32.500 -0.066 0.000 0.714 155 K HN 0.376 nan 8.250 nan 0.000 0.438 156 H N -2.590 116.498 119.070 0.030 0.000 2.370 156 H HA 0.283 4.839 4.556 -0.000 0.000 0.304 156 H C 0.806 176.146 175.328 0.020 0.000 1.055 156 H CA 0.523 56.590 56.048 0.031 0.000 1.373 156 H CB -0.822 28.968 29.762 0.047 0.000 1.423 156 H HN 0.131 nan 8.280 nan 0.000 0.533 157 G N 2.279 111.237 108.800 0.263 0.000 2.381 157 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.281 157 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.281 157 G C -0.395 174.606 174.900 0.168 0.000 0.984 157 G CA 0.216 45.422 45.100 0.177 0.000 1.339 157 G HN 0.373 nan 8.290 nan 0.000 0.485 158 I N 1.777 122.457 120.570 0.183 0.000 2.474 158 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 158 I C 0.916 177.049 176.117 0.026 0.000 1.048 158 I CA -0.020 61.313 61.300 0.056 0.000 1.383 158 I CB 1.467 39.450 38.000 -0.028 0.000 1.412 158 I HN 0.571 nan 8.210 nan 0.000 0.531 159 K N 4.915 125.316 120.400 0.000 0.000 2.753 159 K HA 0.303 4.623 4.320 -0.000 0.000 0.185 159 K C -0.602 175.968 176.600 -0.049 0.000 1.071 159 K CA -0.549 55.724 56.287 -0.025 0.000 0.999 159 K CB 0.982 33.472 32.500 -0.016 0.000 1.244 159 K HN 0.323 nan 8.250 nan 0.000 0.594 160 D N 1.410 121.773 120.400 -0.061 0.000 2.085 160 D HA -0.041 4.599 4.640 -0.000 0.000 0.199 160 D C -0.020 176.202 176.300 -0.131 0.000 0.981 160 D CA 1.226 55.182 54.000 -0.073 0.000 0.834 160 D CB 0.322 41.091 40.800 -0.052 0.000 0.992 160 D HN 0.274 nan 8.370 nan 0.000 0.457 161 R N 0.325 120.687 120.500 -0.230 0.000 2.514 161 R HA 0.263 4.603 4.340 -0.000 0.000 0.301 161 R C 1.128 177.245 176.300 -0.305 0.000 0.962 161 R CA -0.464 55.408 56.100 -0.381 0.000 0.882 161 R CB 1.070 30.828 30.300 -0.903 0.000 1.143 161 R HN 0.029 nan 8.270 nan 0.000 0.452 162 I N -0.391 120.044 120.570 -0.224 0.000 2.502 162 I HA -0.234 3.936 4.170 -0.000 0.000 0.258 162 I C 0.343 176.386 176.117 -0.123 0.000 1.172 162 I CA 1.634 62.854 61.300 -0.133 0.000 1.430 162 I CB -0.316 37.630 38.000 -0.089 0.000 1.086 162 I HN 0.519 nan 8.210 nan 0.000 0.440 163 N N 1.528 120.113 118.700 -0.192 0.000 2.236 163 N HA 0.395 5.135 4.740 -0.000 0.000 0.196 163 N C 0.637 176.146 175.510 -0.001 0.000 1.114 163 N CA 0.370 53.379 53.050 -0.069 0.000 0.859 163 N CB -0.087 38.418 38.487 0.031 0.000 0.982 163 N HN 0.507 nan 8.380 nan 0.000 0.493 164 A N 1.285 124.040 122.820 -0.107 0.000 2.406 164 A HA 0.497 4.817 4.320 -0.000 0.000 0.243 164 A C 0.277 177.889 177.584 0.047 0.000 1.082 164 A CA -0.558 51.499 52.037 0.032 0.000 0.786 164 A CB -0.091 18.883 19.000 -0.043 0.000 1.029 164 A HN 0.463 nan 8.150 nan 0.000 0.495 165 I N -0.959 119.652 120.570 0.068 0.000 2.418 165 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 165 I C -2.913 173.226 176.117 0.037 0.000 1.008 165 I CA -2.600 58.721 61.300 0.035 0.000 1.104 165 I CB 2.040 40.042 38.000 0.004 0.000 1.264 165 I HN 0.223 nan 8.210 nan 0.000 0.438 166 P HA 0.237 nan 4.420 nan 0.000 0.270 166 P C -0.811 176.535 177.300 0.076 0.000 1.223 166 P CA -0.185 62.976 63.100 0.101 0.000 0.785 166 P CB 1.076 32.877 31.700 0.168 0.000 0.923 167 V N 1.062 121.041 119.914 0.108 0.000 2.823 167 V HA 0.259 4.379 4.120 -0.000 0.000 0.312 167 V C -0.409 175.709 176.094 0.040 0.000 1.072 167 V CA -0.924 61.398 62.300 0.037 0.000 0.937 167 V CB 1.917 33.736 31.823 -0.007 0.000 1.013 167 V HN 0.433 nan 8.190 nan 0.000 0.430 168 D N 2.708 123.076 120.400 -0.054 0.000 2.487 168 D HA 0.280 4.920 4.640 -0.000 0.000 0.243 168 D C 0.332 176.403 176.300 -0.381 0.000 1.154 168 D CA 0.331 54.214 54.000 -0.195 0.000 0.876 168 D CB 1.258 41.991 40.800 -0.112 0.000 1.161 168 D HN 0.806 nan 8.370 nan 0.000 0.478 169 A N 2.145 124.640 122.820 -0.542 0.000 2.362 169 A HA 0.388 4.708 4.320 -0.000 0.000 0.276 169 A C 0.380 177.257 177.584 -1.178 0.000 1.153 169 A CA -0.708 50.795 52.037 -0.891 0.000 0.813 169 A CB 0.465 18.904 19.000 -0.936 0.000 1.081 169 A HN 0.477 nan 8.150 nan 0.000 0.507 170 V N 0.886 120.264 119.914 -0.894 0.000 2.266 170 V HA 0.506 4.626 4.120 -0.000 0.000 0.266 170 V C -0.207 175.710 176.094 -0.294 0.000 1.036 170 V CA -0.266 61.774 62.300 -0.433 0.000 0.828 170 V CB -0.733 31.006 31.823 -0.141 0.000 1.081 170 V HN 0.667 nan 8.190 nan 0.000 0.449 171 F N 1.468 121.411 119.950 -0.011 0.000 2.335 171 F HA 0.266 4.793 4.527 -0.000 0.000 0.296 171 F C 1.906 177.705 175.800 -0.002 0.000 1.091 171 F CA 0.854 58.843 58.000 -0.019 0.000 1.399 171 F CB -0.130 38.858 39.000 -0.020 0.000 1.067 171 F HN 0.527 nan 8.300 nan 0.000 0.520 172 S N 1.240 117.067 115.700 0.212 0.000 2.549 172 S HA 0.122 4.592 4.470 -0.000 0.000 0.279 172 S C -1.595 173.063 174.600 0.097 0.000 1.321 172 S CA -1.193 57.089 58.200 0.136 0.000 1.054 172 S CB 0.868 64.142 63.200 0.123 0.000 0.899 172 S HN -0.130 nan 8.310 nan 0.000 0.497 173 P HA 0.086 nan 4.420 nan 0.000 0.236 173 P C -0.586 176.761 177.300 0.078 0.000 1.177 173 P CA 0.300 63.435 63.100 0.058 0.000 0.773 173 P CB 0.132 31.854 31.700 0.037 0.000 0.878 174 V N 2.376 122.343 119.914 0.088 0.000 2.348 174 V HA 0.146 4.266 4.120 -0.000 0.000 0.270 174 V C 1.549 177.715 176.094 0.119 0.000 1.037 174 V CA -0.470 61.898 62.300 0.114 0.000 0.872 174 V CB 1.173 33.058 31.823 0.103 0.000 1.002 174 V HN 0.051 nan 8.190 nan 0.000 0.464 175 R N 4.548 125.128 120.500 0.134 0.000 2.057 175 R HA 0.059 4.399 4.340 -0.000 0.000 0.229 175 R C 0.643 176.999 176.300 0.092 0.000 1.136 175 R CA 0.801 56.957 56.100 0.094 0.000 0.952 175 R CB -0.249 30.089 30.300 0.063 0.000 0.848 175 R HN 0.787 nan 8.270 nan 0.000 0.430 176 R N 0.031 120.637 120.500 0.177 0.000 2.668 176 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 176 R C -0.952 175.612 176.300 0.441 0.000 1.019 176 R CA -0.905 55.309 56.100 0.190 0.000 0.894 176 R CB 1.945 32.238 30.300 -0.011 0.000 1.228 176 R HN -0.084 nan 8.270 nan 0.000 0.460 177 V N -1.296 118.815 119.914 0.328 0.000 2.769 177 V HA 1.013 5.133 4.120 -0.000 0.000 0.312 177 V C -0.407 175.921 176.094 0.392 0.000 1.061 177 V CA -0.758 61.741 62.300 0.331 0.000 0.931 177 V CB 1.492 33.404 31.823 0.148 0.000 1.010 177 V HN 1.103 nan 8.190 nan 0.000 0.433 178 A N 4.096 127.179 122.820 0.439 0.000 2.488 178 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 178 A C -1.100 176.781 177.584 0.495 0.000 1.045 178 A CA -0.570 51.758 52.037 0.484 0.000 0.703 178 A CB 1.481 20.809 19.000 0.548 0.000 1.271 178 A HN 1.822 nan 8.150 nan 0.000 0.400 179 F N 0.213 120.252 119.950 0.148 0.000 2.578 179 F HA 0.824 5.351 4.527 0.000 0.000 0.311 179 F C -0.512 175.351 175.800 0.104 0.000 1.094 179 F CA -0.842 57.232 58.000 0.123 0.000 0.923 179 F CB 1.654 40.715 39.000 0.102 0.000 1.230 179 F HN 0.519 nan 8.300 nan 0.000 0.450 180 Q N 2.553 122.363 119.800 0.017 0.000 2.365 180 Q HA 0.623 4.963 4.340 -0.000 0.000 0.269 180 Q C -1.451 174.514 176.000 -0.058 0.000 1.061 180 Q CA -1.396 54.340 55.803 -0.112 0.000 0.816 180 Q CB 3.553 32.285 28.738 -0.011 0.000 1.325 180 Q HN 0.675 nan 8.270 nan 0.000 0.446 181 V N 2.580 122.432 119.914 -0.103 0.000 2.289 181 V HA 0.223 4.343 4.120 -0.000 0.000 0.272 181 V C -0.931 175.154 176.094 -0.014 0.000 1.026 181 V CA -0.701 61.582 62.300 -0.028 0.000 0.807 181 V CB 0.831 32.633 31.823 -0.034 0.000 1.044 181 V HN 0.691 nan 8.190 nan 0.000 0.443 182 E N 1.843 122.049 120.200 0.010 0.000 2.242 182 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 182 E C -0.744 175.869 176.600 0.022 0.000 1.002 182 E CA -0.824 55.583 56.400 0.011 0.000 0.841 182 E CB 0.825 30.535 29.700 0.017 0.000 1.109 182 E HN 0.421 nan 8.360 nan 0.000 0.394 183 D N 0.818 121.229 120.400 0.017 0.000 2.424 183 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 183 D C -0.433 175.881 176.300 0.024 0.000 1.134 183 D CA 0.433 54.446 54.000 0.022 0.000 0.881 183 D CB 0.819 41.629 40.800 0.016 0.000 1.191 183 D HN 0.249 nan 8.370 nan 0.000 0.445 184 T N 1.687 116.258 114.554 0.028 0.000 2.893 184 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 184 T C -0.706 174.008 174.700 0.023 0.000 1.028 184 T CA -0.856 61.260 62.100 0.027 0.000 0.995 184 T CB 0.977 69.864 68.868 0.033 0.000 1.051 184 T HN 0.257 nan 8.240 nan 0.000 0.470 185 R N 3.627 124.139 120.500 0.019 0.000 2.338 185 R HA 0.628 4.968 4.340 -0.000 0.000 0.317 185 R C -1.267 175.043 176.300 0.015 0.000 0.968 185 R CA -0.739 55.371 56.100 0.017 0.000 0.849 185 R CB 0.949 31.257 30.300 0.013 0.000 1.128 185 R HN 0.572 nan 8.270 nan 0.000 0.448 186 L N 5.504 126.736 121.223 0.015 0.000 2.318 186 L HA 0.366 4.706 4.340 -0.000 0.000 0.277 186 L C 1.144 178.020 176.870 0.011 0.000 1.008 186 L CA 0.216 55.064 54.840 0.013 0.000 0.846 186 L CB 1.571 43.638 42.059 0.013 0.000 1.220 186 L HN 0.931 nan 8.230 nan 0.000 0.423 187 G N 3.029 111.834 108.800 0.009 0.000 3.206 187 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.339 187 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.339 187 G C 0.997 175.902 174.900 0.008 0.000 1.543 187 G CA 1.761 46.866 45.100 0.008 0.000 1.623 187 G HN 0.710 nan 8.290 nan 0.000 0.965 188 Q N -0.001 119.804 119.800 0.008 0.000 2.008 188 Q HA 0.029 4.369 4.340 -0.000 0.000 0.196 188 Q C 1.536 177.542 176.000 0.010 0.000 0.973 188 Q CA 1.140 56.947 55.803 0.008 0.000 0.826 188 Q CB 0.056 28.798 28.738 0.007 0.000 0.894 188 Q HN 0.719 nan 8.270 nan 0.000 0.439 189 R N 0.186 120.693 120.500 0.012 0.000 2.343 189 R HA 0.340 4.680 4.340 -0.000 0.000 0.320 189 R C 0.113 176.423 176.300 0.017 0.000 0.956 189 R CA -0.173 55.936 56.100 0.015 0.000 0.836 189 R CB 1.196 31.506 30.300 0.018 0.000 1.151 189 R HN -0.152 nan 8.270 nan 0.000 0.450 190 T N 0.411 114.975 114.554 0.016 0.000 2.951 190 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 190 T C 0.353 175.066 174.700 0.021 0.000 1.073 190 T CA 1.102 63.212 62.100 0.017 0.000 1.134 190 T CB -0.289 68.587 68.868 0.014 0.000 0.884 190 T HN 0.746 nan 8.240 nan 0.000 0.479 191 D N 2.134 122.549 120.400 0.024 0.000 2.441 191 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 191 D C -0.306 176.018 176.300 0.040 0.000 1.257 191 D CA 0.161 54.179 54.000 0.029 0.000 1.027 191 D CB 0.287 41.104 40.800 0.029 0.000 1.084 191 D HN 0.296 nan 8.370 nan 0.000 0.514 192 L N 1.267 122.515 121.223 0.042 0.000 2.415 192 L HA 0.311 4.651 4.340 -0.000 0.000 0.256 192 L C -0.946 175.959 176.870 0.058 0.000 1.010 192 L CA -1.000 53.872 54.840 0.053 0.000 0.826 192 L CB 2.473 44.557 42.059 0.042 0.000 1.405 192 L HN 0.047 nan 8.230 nan 0.000 0.410 193 D N 1.379 121.826 120.400 0.079 0.000 2.185 193 D HA 0.440 5.080 4.640 -0.000 0.000 0.247 193 D C -0.837 175.511 176.300 0.079 0.000 1.027 193 D CA -0.397 53.654 54.000 0.084 0.000 0.861 193 D CB 1.843 42.718 40.800 0.124 0.000 1.202 193 D HN 0.151 nan 8.370 nan 0.000 0.453 194 K N 2.224 122.668 120.400 0.074 0.000 2.579 194 K HA 0.404 4.724 4.320 -0.000 0.000 0.250 194 K C -1.701 174.956 176.600 0.095 0.000 0.952 194 K CA -0.830 55.504 56.287 0.079 0.000 0.857 194 K CB 1.082 33.620 32.500 0.063 0.000 1.123 194 K HN 0.301 nan 8.250 nan 0.000 0.433 195 L N 4.354 125.651 121.223 0.123 0.000 2.265 195 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 195 L C -0.742 176.239 176.870 0.185 0.000 1.033 195 L CA 0.132 55.067 54.840 0.159 0.000 0.814 195 L CB 1.449 43.619 42.059 0.184 0.000 1.203 195 L HN 0.660 nan 8.230 nan 0.000 0.423 196 T N 3.587 118.254 114.554 0.188 0.000 2.833 196 T HA 0.524 4.874 4.350 -0.000 0.000 0.297 196 T C -0.697 174.155 174.700 0.253 0.000 1.015 196 T CA -0.546 61.677 62.100 0.206 0.000 0.963 196 T CB 0.799 69.750 68.868 0.139 0.000 0.955 196 T HN 0.629 nan 8.240 nan 0.000 0.449 197 L N 4.648 126.058 121.223 0.311 0.000 2.305 197 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 197 L C -0.198 176.850 176.870 0.298 0.000 1.013 197 L CA -1.002 54.035 54.840 0.328 0.000 0.819 197 L CB 1.059 43.293 42.059 0.291 0.000 1.227 197 L HN 0.698 nan 8.230 nan 0.000 0.417 198 R N 6.290 126.872 120.500 0.137 0.000 2.229 198 R HA 0.589 4.929 4.340 -0.000 0.000 0.328 198 R C -1.100 174.916 176.300 -0.474 0.000 1.009 198 R CA -0.583 55.389 56.100 -0.212 0.000 0.864 198 R CB 1.048 31.178 30.300 -0.282 0.000 1.085 198 R HN 0.567 nan 8.270 nan 0.000 0.453 199 I N 2.188 122.507 120.570 -0.418 0.000 2.474 199 I HA 0.411 4.581 4.170 -0.000 0.000 0.294 199 I C -0.234 175.600 176.117 -0.472 0.000 1.005 199 I CA -0.795 60.384 61.300 -0.202 0.000 1.113 199 I CB 1.687 39.812 38.000 0.207 0.000 1.289 199 I HN 0.383 nan 8.210 nan 0.000 0.436 200 W N 3.747 125.061 121.300 0.025 0.000 2.573 200 W HA 0.518 5.178 4.660 -0.000 0.000 0.326 200 W C -0.667 175.869 176.519 0.028 0.000 1.049 200 W CA -0.477 56.851 57.345 -0.027 0.000 1.220 200 W CB 2.405 31.786 29.460 -0.132 0.000 1.373 200 W HN 0.332 nan 8.180 nan 0.000 0.507 201 T N 0.533 115.219 114.554 0.221 0.000 2.912 201 T HA 0.033 4.383 4.350 -0.000 0.000 0.299 201 T C 0.822 175.599 174.700 0.127 0.000 1.052 201 T CA -0.611 61.579 62.100 0.150 0.000 0.996 201 T CB 2.019 70.956 68.868 0.115 0.000 1.070 201 T HN 0.434 nan 8.240 nan 0.000 0.465 202 D N 0.894 121.352 120.400 0.097 0.000 2.351 202 D HA 0.020 4.660 4.640 -0.000 0.000 0.216 202 D C 1.527 177.867 176.300 0.066 0.000 0.968 202 D CA 1.323 55.368 54.000 0.075 0.000 0.899 202 D CB -0.207 40.627 40.800 0.057 0.000 0.907 202 D HN 0.984 nan 8.370 nan 0.000 0.514 203 G N -0.519 108.322 108.800 0.067 0.000 2.391 203 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.204 203 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.204 203 G C 1.214 176.139 174.900 0.043 0.000 1.012 203 G CA 0.591 45.725 45.100 0.057 0.000 0.651 203 G HN 0.353 nan 8.290 nan 0.000 0.494 204 S N -0.235 115.486 115.700 0.034 0.000 2.369 204 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 204 S C 1.494 176.105 174.600 0.018 0.000 1.043 204 S CA 2.762 60.972 58.200 0.016 0.000 1.074 204 S CB -0.471 62.729 63.200 0.000 0.000 0.962 204 S HN 1.778 nan 8.310 nan 0.000 0.433 205 V N -2.288 117.641 119.914 0.026 0.000 3.103 205 V HA 0.769 4.889 4.120 -0.000 0.000 0.318 205 V C 0.087 176.212 176.094 0.051 0.000 1.114 205 V CA -0.729 61.590 62.300 0.030 0.000 1.020 205 V CB 1.336 33.172 31.823 0.021 0.000 1.085 205 V HN 0.154 nan 8.190 nan 0.000 0.446 206 T N 0.555 115.143 114.554 0.058 0.000 2.944 206 T HA 0.541 4.891 4.350 -0.000 0.000 0.284 206 T C -1.948 172.824 174.700 0.120 0.000 1.010 206 T CA -1.522 60.628 62.100 0.083 0.000 1.025 206 T CB 1.639 70.553 68.868 0.077 0.000 1.079 206 T HN 0.711 nan 8.240 nan 0.000 0.516 207 P HA -0.026 nan 4.420 nan 0.000 0.215 207 P C 1.526 179.067 177.300 0.401 0.000 1.153 207 P CA 0.478 63.766 63.100 0.313 0.000 0.853 207 P CB 0.079 31.965 31.700 0.309 0.000 0.788 208 L N -0.025 121.436 121.223 0.398 0.000 2.056 208 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 208 L C 2.120 179.025 176.870 0.059 0.000 1.078 208 L CA 1.961 56.949 54.840 0.248 0.000 0.749 208 L CB -1.126 41.094 42.059 0.269 0.000 0.901 208 L HN -0.122 nan 8.230 nan 0.000 0.433 209 E N -0.528 119.713 120.200 0.069 0.000 2.058 209 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 209 E C 2.200 178.797 176.600 -0.005 0.000 0.997 209 E CA 1.487 57.902 56.400 0.026 0.000 0.801 209 E CB -0.349 29.370 29.700 0.032 0.000 0.746 209 E HN 0.654 nan 8.360 nan 0.000 0.450 210 A N 0.734 123.559 122.820 0.007 0.000 1.865 210 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 210 A C 2.168 179.707 177.584 -0.074 0.000 1.191 210 A CA 1.370 53.398 52.037 -0.015 0.000 0.623 210 A CB -0.803 18.211 19.000 0.023 0.000 0.826 210 A HN 0.268 nan 8.150 nan 0.000 0.444 211 L N 0.409 121.544 121.223 -0.146 0.000 2.013 211 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 211 L C 1.959 178.710 176.870 -0.199 0.000 1.073 211 L CA 2.578 57.258 54.840 -0.267 0.000 0.753 211 L CB -0.820 40.879 42.059 -0.600 0.000 0.890 211 L HN 0.459 nan 8.230 nan 0.000 0.432 212 N N -1.267 117.347 118.700 -0.144 0.000 2.084 212 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 212 N C 1.841 177.298 175.510 -0.087 0.000 1.030 212 N CA 1.160 54.148 53.050 -0.104 0.000 0.849 212 N CB -0.224 38.229 38.487 -0.056 0.000 1.012 212 N HN 0.318 nan 8.380 nan 0.000 0.423 213 Q N 0.346 120.103 119.800 -0.071 0.000 2.096 213 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 213 Q C 1.964 177.918 176.000 -0.076 0.000 0.982 213 Q CA 1.615 57.381 55.803 -0.061 0.000 0.850 213 Q CB -0.488 28.222 28.738 -0.047 0.000 0.901 213 Q HN 0.441 nan 8.270 nan 0.000 0.422 214 A N -0.165 122.600 122.820 -0.091 0.000 1.851 214 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 214 A C 2.206 179.723 177.584 -0.112 0.000 1.195 214 A CA 2.129 54.104 52.037 -0.104 0.000 0.622 214 A CB -1.350 17.581 19.000 -0.115 0.000 0.831 214 A HN 0.400 nan 8.150 nan 0.000 0.444 215 V N -1.014 118.827 119.914 -0.123 0.000 2.469 215 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 215 V C 2.209 178.248 176.094 -0.092 0.000 1.064 215 V CA 2.849 65.079 62.300 -0.116 0.000 1.066 215 V CB -0.972 30.767 31.823 -0.140 0.000 0.667 215 V HN 0.651 nan 8.190 nan 0.000 0.461 216 E N 1.382 121.531 120.200 -0.085 0.000 2.047 216 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 216 E C 1.835 178.396 176.600 -0.064 0.000 0.987 216 E CA 1.986 58.345 56.400 -0.069 0.000 0.799 216 E CB -0.775 28.889 29.700 -0.060 0.000 0.752 216 E HN 0.547 nan 8.360 nan 0.000 0.449 217 I N 0.211 120.735 120.570 -0.077 0.000 2.264 217 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 217 I C 2.389 178.422 176.117 -0.139 0.000 1.111 217 I CA 0.906 62.148 61.300 -0.097 0.000 1.382 217 I CB -0.254 37.656 38.000 -0.150 0.000 1.060 217 I HN 0.230 nan 8.210 nan 0.000 0.418 218 L N 0.045 121.192 121.223 -0.127 0.000 2.027 218 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 218 L C 2.666 179.523 176.870 -0.021 0.000 1.074 218 L CA 1.643 56.429 54.840 -0.090 0.000 0.745 218 L CB -0.499 41.517 42.059 -0.071 0.000 0.898 218 L HN 0.097 nan 8.230 nan 0.000 0.433 219 R N -0.346 120.132 120.500 -0.037 0.000 2.073 219 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 219 R C 2.262 178.522 176.300 -0.066 0.000 1.134 219 R CA 1.945 58.023 56.100 -0.036 0.000 0.952 219 R CB -0.298 29.972 30.300 -0.049 0.000 0.850 219 R HN 0.515 nan 8.270 nan 0.000 0.433 220 E N -0.837 119.319 120.200 -0.073 0.000 2.209 220 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 220 E C 1.347 177.744 176.600 -0.338 0.000 0.993 220 E CA 1.328 57.619 56.400 -0.182 0.000 0.819 220 E CB 0.057 29.685 29.700 -0.120 0.000 0.745 220 E HN 0.457 nan 8.360 nan 0.000 0.477 221 H N -0.588 118.306 119.070 -0.292 0.000 2.512 221 H HA 0.106 4.662 4.556 0.000 0.000 0.279 221 H C 1.661 176.765 175.328 -0.373 0.000 0.999 221 H CA 0.669 56.578 56.048 -0.230 0.000 1.283 221 H CB 0.209 29.941 29.762 -0.049 0.000 1.421 221 H HN 0.149 nan 8.280 nan 0.000 0.554 222 L N -0.561 120.585 121.223 -0.128 0.000 2.376 222 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 222 L C 1.464 178.275 176.870 -0.099 0.000 1.133 222 L CA 1.096 55.908 54.840 -0.047 0.000 0.816 222 L CB -0.183 41.951 42.059 0.124 0.000 0.933 222 L HN 0.214 nan 8.230 nan 0.000 0.449 223 T N -2.011 112.415 114.554 -0.213 0.000 3.067 223 T HA -0.036 4.314 4.350 -0.000 0.000 0.257 223 T C 1.426 176.025 174.700 -0.169 0.000 1.105 223 T CA 0.227 62.234 62.100 -0.154 0.000 1.104 223 T CB -0.123 68.631 68.868 -0.191 0.000 0.925 223 T HN 0.140 nan 8.240 nan 0.000 0.498 224 Y N 0.646 120.717 120.300 -0.382 0.000 2.716 224 Y HA 0.132 4.682 4.550 -0.000 0.000 0.302 224 Y C 0.956 176.677 175.900 -0.299 0.000 1.160 224 Y CA -0.629 57.241 58.100 -0.384 0.000 1.362 224 Y CB -1.059 37.093 38.460 -0.512 0.000 0.988 224 Y HN 0.363 nan 8.280 nan 0.000 0.546 225 F N -1.270 118.753 119.950 0.123 0.000 2.664 225 F HA 0.037 4.564 4.527 -0.000 0.000 0.301 225 F C 1.907 177.735 175.800 0.047 0.000 1.126 225 F CA -0.010 58.032 58.000 0.070 0.000 1.373 225 F CB -0.158 38.874 39.000 0.054 0.000 1.042 225 F HN -0.027 nan 8.300 nan 0.000 0.535 226 S N -0.356 115.446 115.700 0.172 0.000 2.317 226 S HA -0.050 4.420 4.470 -0.000 0.000 0.212 226 S C 0.718 175.371 174.600 0.088 0.000 1.030 226 S CA 0.373 58.639 58.200 0.110 0.000 0.970 226 S CB -0.448 62.791 63.200 0.064 0.000 0.928 226 S HN 0.208 nan 8.310 nan 0.000 0.451 227 N N 3.932 122.676 118.700 0.072 0.000 2.415 227 N HA 0.420 5.160 4.740 -0.000 0.000 0.246 227 N C -2.666 172.875 175.510 0.051 0.000 1.078 227 N CA -0.767 52.313 53.050 0.051 0.000 0.942 227 N CB 0.488 38.997 38.487 0.036 0.000 1.140 227 N HN 0.336 nan 8.380 nan 0.000 0.501 228 P HA 0.219 nan 4.420 nan 0.000 0.273 228 P C -0.238 177.078 177.300 0.026 0.000 1.250 228 P CA -0.172 62.952 63.100 0.039 0.000 0.793 228 P CB 0.997 32.716 31.700 0.032 0.000 1.011 229 Q N 0.000 119.813 119.800 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 55.811 55.803 0.013 0.000 1.022 229 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481