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 1zyr_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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N -0.403 120.816 121.223 -0.007 0.000 2.777 2 L HA 0.560 4.884 4.340 -0.027 0.000 0.172 2 L C 0.888 177.755 176.870 -0.006 0.000 1.179 2 L CA 0.616 55.453 54.840 -0.006 0.000 0.859 2 L CB -1.014 41.043 42.059 -0.005 0.000 1.269 2 L HN 0.527 nan 8.230 nan 0.000 0.511 3 D N 0.883 121.279 120.400 -0.007 0.000 1.658 3 D HA -0.024 4.600 4.640 -0.027 0.000 0.319 3 D C 1.869 178.163 176.300 -0.011 0.000 1.076 3 D CA 1.428 55.424 54.000 -0.008 0.000 0.860 3 D CB -0.050 40.745 40.800 -0.008 0.000 1.368 3 D HN 0.168 nan 8.370 nan 0.000 0.468 4 S N -0.832 114.859 115.700 -0.014 0.000 2.507 4 S HA -0.091 4.364 4.470 -0.027 0.000 0.235 4 S C 1.494 176.079 174.600 -0.025 0.000 0.988 4 S CA 0.736 58.923 58.200 -0.020 0.000 0.944 4 S CB -0.055 63.131 63.200 -0.022 0.000 0.762 4 S HN 0.120 nan 8.310 nan 0.000 0.526 5 K N 1.510 121.897 120.400 -0.022 0.000 2.141 5 K HA 0.268 4.572 4.320 -0.027 0.000 0.202 5 K C 1.667 178.254 176.600 -0.021 0.000 1.045 5 K CA 0.405 56.677 56.287 -0.025 0.000 0.971 5 K CB -0.554 31.932 32.500 -0.022 0.000 0.795 5 K HN 0.225 nan 8.250 nan 0.000 0.459 6 L N 1.226 122.440 121.223 -0.015 0.000 2.376 6 L HA 0.057 4.382 4.340 -0.027 0.000 0.219 6 L C 1.559 178.424 176.870 -0.008 0.000 1.133 6 L CA 1.483 56.317 54.840 -0.009 0.000 0.816 6 L CB -0.188 41.867 42.059 -0.006 0.000 0.933 6 L HN 0.051 nan 8.230 nan 0.000 0.449 7 K N 0.134 120.527 120.400 -0.011 0.000 2.555 7 K HA 0.112 4.416 4.320 -0.027 0.000 0.193 7 K C 0.804 177.395 176.600 -0.015 0.000 1.032 7 K CA 0.347 56.627 56.287 -0.010 0.000 1.004 7 K CB -0.123 32.369 32.500 -0.014 0.000 0.804 7 K HN 0.430 nan 8.250 nan 0.000 0.496 8 A N 2.266 125.074 122.820 -0.020 0.000 2.507 8 A HA 0.120 4.424 4.320 -0.027 0.000 0.235 8 A C -2.165 175.414 177.584 -0.009 0.000 1.070 8 A CA -0.973 51.047 52.037 -0.028 0.000 0.768 8 A CB -0.300 18.681 19.000 -0.032 0.000 1.011 8 A HN 0.132 nan 8.150 nan 0.000 0.502 9 P HA 0.046 nan 4.420 nan 0.000 0.251 9 P C -0.563 176.782 177.300 0.075 0.000 1.154 9 P CA 0.323 63.441 63.100 0.030 0.000 0.805 9 P CB -0.053 31.658 31.700 0.018 0.000 0.759 10 V N 6.244 126.205 119.914 0.079 0.000 2.377 10 V HA -0.039 4.065 4.120 -0.027 0.000 0.254 10 V C 0.617 176.809 176.094 0.163 0.000 1.060 10 V CA 0.036 62.392 62.300 0.092 0.000 1.068 10 V CB -1.245 30.610 31.823 0.053 0.000 1.113 10 V HN 0.381 nan 8.190 nan 0.000 0.484 11 F N 6.133 126.083 119.950 0.000 0.000 2.512 11 F HA 0.272 4.782 4.527 -0.027 0.000 0.350 11 F C 1.122 176.936 175.800 0.023 0.000 1.212 11 F CA -0.643 57.363 58.000 0.009 0.000 1.099 11 F CB 0.140 39.134 39.000 -0.010 0.000 1.238 11 F HN 0.585 nan 8.300 nan 0.000 0.600 12 T N 3.464 117.911 114.554 -0.178 0.000 2.799 12 T HA 0.738 5.072 4.350 -0.027 0.000 0.286 12 T C -0.376 174.113 174.700 -0.352 0.000 0.973 12 T CA -0.734 61.247 62.100 -0.197 0.000 1.035 12 T CB 1.451 70.260 68.868 -0.098 0.000 0.932 12 T HN 0.225 nan 8.240 nan 0.000 0.469 13 V N 2.771 122.530 119.914 -0.257 0.000 3.001 13 V HA 0.785 4.889 4.120 -0.027 0.000 0.314 13 V C -0.069 175.930 176.094 -0.158 0.000 1.099 13 V CA -1.216 60.971 62.300 -0.188 0.000 0.989 13 V CB 2.119 33.873 31.823 -0.114 0.000 1.040 13 V HN 1.014 nan 8.190 nan 0.000 0.434 14 R N 0.898 121.270 120.500 -0.213 0.000 2.603 14 R HA 0.517 4.841 4.340 -0.027 0.000 0.280 14 R C -1.609 174.483 176.300 -0.347 0.000 1.185 14 R CA -0.156 55.794 56.100 -0.251 0.000 1.039 14 R CB 1.882 32.013 30.300 -0.281 0.000 1.247 14 R HN 0.859 nan 8.270 nan 0.000 0.413 15 T N 2.926 117.339 114.554 -0.235 0.000 2.937 15 T HA 0.342 4.676 4.350 -0.027 0.000 0.297 15 T C -1.320 173.286 174.700 -0.157 0.000 0.991 15 T CA -0.580 61.380 62.100 -0.232 0.000 0.990 15 T CB 1.260 70.062 68.868 -0.110 0.000 0.991 15 T HN 0.390 nan 8.240 nan 0.000 0.440 16 Q N 3.231 122.933 119.800 -0.165 0.000 2.325 16 Q HA 0.538 4.862 4.340 -0.027 0.000 0.262 16 Q C 1.010 176.985 176.000 -0.041 0.000 0.968 16 Q CA 0.053 55.808 55.803 -0.079 0.000 0.877 16 Q CB 1.402 30.111 28.738 -0.048 0.000 1.253 16 Q HN 1.191 nan 8.270 nan 0.000 0.448 17 G N 3.346 112.131 108.800 -0.024 0.000 2.550 17 G HA2 -0.361 3.583 3.960 -0.027 0.000 0.277 17 G HA3 -0.361 3.583 3.960 -0.027 0.000 0.277 17 G C 0.137 175.036 174.900 -0.003 0.000 1.190 17 G CA 0.248 45.344 45.100 -0.008 0.000 0.971 17 G HN 0.649 nan 8.290 nan 0.000 0.559 18 R N 0.022 120.526 120.500 0.008 0.000 2.590 18 R HA 0.367 4.691 4.340 -0.027 0.000 0.410 18 R C 0.991 177.308 176.300 0.029 0.000 1.010 18 R CA 0.168 56.281 56.100 0.021 0.000 1.155 18 R CB 1.034 31.351 30.300 0.028 0.000 1.455 18 R HN 0.395 nan 8.270 nan 0.000 0.567 19 E N 0.322 120.527 120.200 0.008 0.000 2.290 19 E HA 0.125 4.459 4.350 -0.027 0.000 0.195 19 E C -0.444 176.110 176.600 -0.077 0.000 0.938 19 E CA 0.380 56.779 56.400 -0.001 0.000 1.018 19 E CB 0.181 29.877 29.700 -0.007 0.000 1.042 19 E HN 0.159 nan 8.360 nan 0.000 0.483 20 Y N 0.855 120.940 120.300 -0.359 0.000 2.436 20 Y HA 0.437 4.972 4.550 -0.025 0.000 0.343 20 Y C -0.038 175.619 175.900 -0.406 0.000 1.008 20 Y CA -0.538 57.240 58.100 -0.538 0.000 1.241 20 Y CB 0.499 38.622 38.460 -0.562 0.000 1.153 20 Y HN 0.025 nan 8.280 nan 0.000 0.521 21 G N 5.844 114.423 108.800 -0.368 0.000 2.683 21 G HA2 0.282 4.226 3.960 -0.027 0.000 0.299 21 G HA3 0.282 4.226 3.960 -0.027 0.000 0.299 21 G C -1.812 172.423 174.900 -1.108 0.000 1.432 21 G CA -0.636 44.030 45.100 -0.724 0.000 0.978 21 G HN 0.671 nan 8.290 nan 0.000 0.513 22 E N 1.974 121.439 120.200 -1.225 0.000 2.165 22 E HA 0.574 4.908 4.350 -0.027 0.000 0.266 22 E C -1.293 174.789 176.600 -0.863 0.000 0.889 22 E CA -0.697 55.153 56.400 -0.918 0.000 0.756 22 E CB 1.172 30.440 29.700 -0.719 0.000 1.131 22 E HN 0.252 nan 8.360 nan 0.000 0.411 23 F N 3.346 123.206 119.950 -0.151 0.000 2.477 23 F HA 0.376 4.886 4.527 -0.027 0.000 0.335 23 F C -0.278 175.447 175.800 -0.124 0.000 1.130 23 F CA -0.865 57.007 58.000 -0.212 0.000 0.948 23 F CB 1.406 40.338 39.000 -0.113 0.000 1.154 23 F HN 0.094 nan 8.300 nan 0.000 0.439 24 V N 4.662 124.560 119.914 -0.027 0.000 2.667 24 V HA 0.646 4.750 4.120 -0.027 0.000 0.308 24 V C -0.597 175.542 176.094 0.076 0.000 1.048 24 V CA -0.959 61.358 62.300 0.028 0.000 0.928 24 V CB 2.302 34.116 31.823 -0.014 0.000 1.004 24 V HN 0.725 nan 8.190 nan 0.000 0.444 25 L N 3.911 125.218 121.223 0.139 0.000 2.543 25 L HA 0.772 5.096 4.340 -0.027 0.000 0.265 25 L C -1.210 175.732 176.870 0.121 0.000 0.945 25 L CA -0.026 54.924 54.840 0.183 0.000 0.869 25 L CB 1.927 44.156 42.059 0.283 0.000 1.294 25 L HN 1.018 nan 8.230 nan 0.000 0.405 26 E N 3.466 123.722 120.200 0.093 0.000 2.403 26 E HA 0.561 4.895 4.350 -0.027 0.000 0.280 26 E C -3.069 173.556 176.600 0.042 0.000 1.101 26 E CA -1.737 54.700 56.400 0.062 0.000 0.856 26 E CB 1.548 31.281 29.700 0.056 0.000 1.303 26 E HN 0.235 nan 8.360 nan 0.000 0.441 27 P HA 0.437 nan 4.420 nan 0.000 0.281 27 P C -0.919 176.384 177.300 0.005 0.000 1.264 27 P CA -0.520 62.592 63.100 0.021 0.000 0.824 27 P CB 0.713 32.420 31.700 0.012 0.000 1.092 28 L N 0.215 121.448 121.223 0.017 0.000 2.359 28 L HA 0.441 4.765 4.340 -0.027 0.000 0.256 28 L C 0.029 176.916 176.870 0.029 0.000 1.026 28 L CA -1.035 53.803 54.840 -0.004 0.000 0.828 28 L CB 2.043 44.139 42.059 0.061 0.000 1.406 28 L HN 0.220 nan 8.230 nan 0.000 0.413 29 E N 1.710 121.917 120.200 0.013 0.000 2.229 29 E HA 0.115 4.449 4.350 -0.027 0.000 0.283 29 E C -0.412 176.373 176.600 0.309 0.000 1.030 29 E CA -0.474 56.002 56.400 0.128 0.000 0.836 29 E CB 1.030 30.772 29.700 0.070 0.000 1.068 29 E HN 0.331 nan 8.360 nan 0.000 0.401 30 R N 2.143 122.753 120.500 0.183 0.000 3.853 30 R HA -0.210 4.114 4.340 -0.027 0.000 0.254 30 R C 0.815 177.193 176.300 0.129 0.000 0.565 30 R CA 1.519 57.703 56.100 0.140 0.000 1.000 30 R CB -0.849 29.504 30.300 0.088 0.000 0.943 30 R HN 0.837 nan 8.270 nan 0.000 0.331 31 G N 3.073 111.935 108.800 0.104 0.000 2.231 31 G HA2 -0.279 3.665 3.960 -0.027 0.000 0.206 31 G HA3 -0.279 3.665 3.960 -0.027 0.000 0.206 31 G C 0.421 175.278 174.900 -0.072 0.000 0.996 31 G CA 0.043 45.141 45.100 -0.004 0.000 0.645 31 G HN 0.550 nan 8.290 nan 0.000 0.498 32 F N 1.681 121.645 119.950 0.023 0.000 2.234 32 F HA 0.227 4.738 4.527 -0.026 0.000 0.296 32 F C 2.807 178.620 175.800 0.022 0.000 1.089 32 F CA 1.794 59.803 58.000 0.013 0.000 1.343 32 F CB -0.377 38.627 39.000 0.008 0.000 1.040 32 F HN 0.229 nan 8.300 nan 0.000 0.498 33 G N 0.073 109.006 108.800 0.221 0.000 2.507 33 G HA2 -0.245 3.699 3.960 -0.027 0.000 0.221 33 G HA3 -0.245 3.699 3.960 -0.027 0.000 0.221 33 G C 1.622 176.604 174.900 0.137 0.000 1.119 33 G CA 1.631 46.835 45.100 0.174 0.000 0.751 33 G HN 0.273 nan 8.290 nan 0.000 0.574 34 V N 0.251 120.226 119.914 0.102 0.000 2.283 34 V HA -0.085 4.020 4.120 -0.027 0.000 0.239 34 V C 2.906 178.970 176.094 -0.049 0.000 1.035 34 V CA 2.032 64.370 62.300 0.062 0.000 1.018 34 V CB -1.251 30.613 31.823 0.067 0.000 0.658 34 V HN 0.325 nan 8.190 nan 0.000 0.459 35 T N 0.639 115.135 114.554 -0.096 0.000 2.883 35 T HA -0.222 4.112 4.350 -0.027 0.000 0.266 35 T C 1.620 176.275 174.700 -0.074 0.000 1.103 35 T CA 1.708 63.716 62.100 -0.154 0.000 1.125 35 T CB -0.269 68.361 68.868 -0.397 0.000 0.819 35 T HN 0.244 nan 8.240 nan 0.000 0.536 36 L N -0.795 120.410 121.223 -0.031 0.000 2.347 36 L HA 0.250 4.574 4.340 -0.027 0.000 0.196 36 L C 2.909 179.684 176.870 -0.159 0.000 1.072 36 L CA 0.723 55.544 54.840 -0.031 0.000 0.817 36 L CB -0.960 41.132 42.059 0.053 0.000 1.029 36 L HN 0.305 nan 8.230 nan 0.000 0.478 37 G N 0.547 109.183 108.800 -0.274 0.000 2.721 37 G HA2 -0.388 3.556 3.960 -0.027 0.000 0.218 37 G HA3 -0.388 3.556 3.960 -0.027 0.000 0.218 37 G C 1.298 175.682 174.900 -0.860 0.000 1.265 37 G CA 1.216 45.897 45.100 -0.699 0.000 0.796 37 G HN 0.290 nan 8.290 nan 0.000 0.620 38 N N 1.286 119.442 118.700 -0.907 0.000 2.091 38 N HA -0.109 4.615 4.740 -0.027 0.000 0.193 38 N C -0.057 175.331 175.510 -0.204 0.000 1.021 38 N CA 1.975 54.759 53.050 -0.443 0.000 0.862 38 N CB -0.921 37.475 38.487 -0.151 0.000 1.018 38 N HN 0.209 nan 8.380 nan 0.000 0.429 39 P HA -0.123 nan 4.420 nan 0.000 0.210 39 P C 1.774 179.036 177.300 -0.064 0.000 1.185 39 P CA 1.047 64.095 63.100 -0.086 0.000 0.924 39 P CB -0.210 31.446 31.700 -0.072 0.000 0.786 40 L N -1.041 120.142 121.223 -0.067 0.000 2.103 40 L HA -0.286 4.038 4.340 -0.027 0.000 0.215 40 L C 2.794 179.670 176.870 0.010 0.000 1.080 40 L CA 1.767 56.596 54.840 -0.019 0.000 0.764 40 L CB -0.858 41.193 42.059 -0.013 0.000 0.890 40 L HN -0.012 nan 8.230 nan 0.000 0.435 41 R N 0.879 121.366 120.500 -0.021 0.000 2.088 41 R HA -0.195 4.130 4.340 -0.027 0.000 0.232 41 R C 2.471 178.807 176.300 0.060 0.000 1.136 41 R CA 1.881 58.014 56.100 0.055 0.000 0.926 41 R CB -0.229 30.117 30.300 0.077 0.000 0.837 41 R HN 0.278 nan 8.270 nan 0.000 0.429 42 R N 0.034 120.553 120.500 0.032 0.000 2.170 42 R HA -0.136 4.188 4.340 -0.027 0.000 0.242 42 R C 2.169 178.492 176.300 0.038 0.000 1.145 42 R CA 1.278 57.398 56.100 0.034 0.000 0.984 42 R CB -0.261 30.045 30.300 0.010 0.000 0.869 42 R HN 0.322 nan 8.270 nan 0.000 0.455 43 I N 0.434 121.027 120.570 0.037 0.000 2.206 43 I HA -0.146 4.008 4.170 -0.027 0.000 0.239 43 I C 1.905 178.066 176.117 0.073 0.000 1.078 43 I CA 1.116 62.446 61.300 0.050 0.000 1.367 43 I CB -0.932 37.096 38.000 0.046 0.000 1.078 43 I HN 0.087 nan 8.210 nan 0.000 0.413 44 L N 0.213 121.487 121.223 0.085 0.000 2.721 44 L HA -0.079 4.245 4.340 -0.027 0.000 0.241 44 L C 1.481 178.417 176.870 0.111 0.000 1.168 44 L CA 0.967 55.872 54.840 0.108 0.000 0.866 44 L CB -0.504 41.636 42.059 0.135 0.000 0.996 44 L HN 0.203 nan 8.230 nan 0.000 0.451 45 L N -2.618 118.663 121.223 0.097 0.000 3.360 45 L HA 0.164 4.488 4.340 -0.027 0.000 0.303 45 L C 1.334 178.259 176.870 0.091 0.000 1.218 45 L CA 0.417 55.315 54.840 0.096 0.000 1.059 45 L CB 0.382 42.494 42.059 0.088 0.000 1.468 45 L HN 0.230 nan 8.230 nan 0.000 0.614 46 S N -3.551 112.199 115.700 0.084 0.000 2.648 46 S HA 0.184 4.638 4.470 -0.027 0.000 0.270 46 S C 1.210 175.857 174.600 0.078 0.000 1.082 46 S CA 0.360 58.607 58.200 0.078 0.000 1.116 46 S CB 0.609 63.843 63.200 0.056 0.000 1.040 46 S HN 0.064 nan 8.310 nan 0.000 0.572 47 S N 1.217 116.964 115.700 0.078 0.000 2.931 47 S HA 0.462 4.916 4.470 -0.027 0.000 0.251 47 S C 0.413 175.058 174.600 0.075 0.000 1.078 47 S CA -0.396 57.850 58.200 0.076 0.000 0.835 47 S CB -0.274 62.977 63.200 0.085 0.000 0.798 47 S HN 0.444 nan 8.310 nan 0.000 0.495 48 I N 4.578 125.196 120.570 0.081 0.000 3.247 48 I HA -0.052 4.102 4.170 -0.027 0.000 0.309 48 I C -2.552 173.610 176.117 0.074 0.000 1.246 48 I CA -0.649 60.697 61.300 0.077 0.000 1.384 48 I CB -0.404 37.648 38.000 0.087 0.000 1.401 48 I HN 0.053 nan 8.210 nan 0.000 0.520 49 P HA 0.074 nan 4.420 nan 0.000 0.265 49 P C 0.244 177.574 177.300 0.051 0.000 1.193 49 P CA 0.151 63.271 63.100 0.033 0.000 0.765 49 P CB 0.799 32.510 31.700 0.018 0.000 0.823 50 G N 0.731 109.567 108.800 0.061 0.000 2.921 50 G HA2 0.723 4.667 3.960 -0.027 0.000 0.291 50 G HA3 0.723 4.667 3.960 -0.027 0.000 0.291 50 G C -1.419 173.585 174.900 0.173 0.000 1.370 50 G CA -0.582 44.590 45.100 0.120 0.000 0.847 50 G HN 0.541 nan 8.290 nan 0.000 0.532 51 T N -3.279 111.380 114.554 0.175 0.000 2.921 51 T HA 0.869 5.203 4.350 -0.027 0.000 0.297 51 T C -0.579 174.190 174.700 0.116 0.000 1.013 51 T CA 0.122 62.306 62.100 0.139 0.000 0.990 51 T CB 1.587 70.280 68.868 -0.293 0.000 1.023 51 T HN 2.293 nan 8.240 nan 0.000 0.447 52 A N 2.251 125.163 122.820 0.154 0.000 2.581 52 A HA 0.603 4.907 4.320 -0.027 0.000 0.294 52 A C -0.585 176.970 177.584 -0.048 0.000 1.035 52 A CA -0.885 51.125 52.037 -0.045 0.000 0.684 52 A CB 0.780 19.664 19.000 -0.193 0.000 1.282 52 A HN 1.304 nan 8.150 nan 0.000 0.417 53 V N 1.584 121.461 119.914 -0.061 0.000 2.625 53 V HA 0.205 4.309 4.120 -0.027 0.000 0.305 53 V C 1.508 177.572 176.094 -0.050 0.000 1.055 53 V CA 1.622 63.902 62.300 -0.033 0.000 1.209 53 V CB 0.710 32.511 31.823 -0.038 0.000 0.877 53 V HN 1.232 nan 8.190 nan 0.000 0.489 54 T N 2.077 116.643 114.554 0.019 0.000 3.026 54 T HA 0.144 4.479 4.350 -0.027 0.000 0.245 54 T C 0.739 175.455 174.700 0.028 0.000 1.004 54 T CA 0.773 62.903 62.100 0.049 0.000 1.069 54 T CB 0.333 69.293 68.868 0.153 0.000 1.005 54 T HN 0.675 nan 8.240 nan 0.000 0.472 55 S N 0.208 115.920 115.700 0.021 0.000 2.548 55 S HA 0.719 5.173 4.470 -0.027 0.000 0.286 55 S C -1.677 172.949 174.600 0.044 0.000 1.098 55 S CA -0.527 57.680 58.200 0.010 0.000 0.930 55 S CB 1.925 65.119 63.200 -0.010 0.000 1.070 55 S HN 0.143 nan 8.310 nan 0.000 0.480 56 V N 5.021 124.966 119.914 0.053 0.000 2.488 56 V HA 0.419 4.524 4.120 -0.027 0.000 0.293 56 V C -1.486 174.683 176.094 0.125 0.000 1.027 56 V CA -0.697 61.650 62.300 0.078 0.000 0.862 56 V CB 1.131 32.980 31.823 0.045 0.000 1.008 56 V HN 0.862 nan 8.190 nan 0.000 0.428 57 Y N 6.332 126.631 120.300 -0.001 0.000 2.335 57 Y HA 0.704 5.237 4.550 -0.027 0.000 0.338 57 Y C -0.204 175.692 175.900 -0.007 0.000 0.977 57 Y CA -1.062 57.031 58.100 -0.011 0.000 1.114 57 Y CB 1.073 39.526 38.460 -0.012 0.000 1.182 57 Y HN 0.477 nan 8.280 nan 0.000 0.463 58 I N 4.106 124.380 120.570 -0.493 0.000 4.760 58 I HA 0.200 4.354 4.170 -0.027 0.000 0.197 58 I C 1.390 177.073 176.117 -0.723 0.000 1.545 58 I CA -0.114 60.905 61.300 -0.468 0.000 1.246 58 I CB -0.142 37.722 38.000 -0.228 0.000 1.667 58 I HN 0.780 nan 8.210 nan 0.000 0.669 59 E N 0.639 120.603 120.200 -0.393 0.000 2.118 59 E HA 0.038 4.372 4.350 -0.027 0.000 0.203 59 E C 0.270 176.763 176.600 -0.179 0.000 0.958 59 E CA 0.015 56.243 56.400 -0.286 0.000 0.957 59 E CB -0.016 29.586 29.700 -0.163 0.000 1.205 59 E HN 0.382 nan 8.360 nan 0.000 0.494 60 D N 1.000 121.338 120.400 -0.104 0.000 2.363 60 D HA 0.175 4.799 4.640 -0.027 0.000 0.214 60 D C -0.403 175.876 176.300 -0.034 0.000 1.093 60 D CA 0.117 54.088 54.000 -0.047 0.000 0.837 60 D CB 1.250 42.032 40.800 -0.030 0.000 0.948 60 D HN -0.049 nan 8.370 nan 0.000 0.507 61 V N 2.202 122.085 119.914 -0.052 0.000 2.394 61 V HA 0.116 4.221 4.120 -0.027 0.000 0.282 61 V C 1.069 177.158 176.094 -0.009 0.000 1.031 61 V CA -0.490 61.793 62.300 -0.028 0.000 0.881 61 V CB 1.640 33.446 31.823 -0.028 0.000 0.982 61 V HN -0.086 nan 8.190 nan 0.000 0.451 62 L N 2.695 123.879 121.223 -0.064 0.000 2.433 62 L HA 0.451 4.775 4.340 -0.027 0.000 0.200 62 L C 1.109 177.898 176.870 -0.136 0.000 1.059 62 L CA 0.819 55.586 54.840 -0.123 0.000 0.835 62 L CB -1.107 40.776 42.059 -0.293 0.000 1.076 62 L HN 0.518 nan 8.230 nan 0.000 0.481 63 H N 0.798 119.893 119.070 0.041 0.000 2.534 63 H HA 0.208 4.748 4.556 -0.027 0.000 0.364 63 H C 0.461 175.767 175.328 -0.037 0.000 1.328 63 H CA 0.112 56.177 56.048 0.028 0.000 1.415 63 H CB 1.179 30.986 29.762 0.076 0.000 1.573 63 H HN 0.221 nan 8.280 nan 0.000 0.601 64 E N 0.366 120.576 120.200 0.017 0.000 2.299 64 E HA 0.002 4.336 4.350 -0.027 0.000 0.193 64 E C -0.350 175.960 176.600 -0.484 0.000 0.998 64 E CA 0.210 56.428 56.400 -0.302 0.000 0.851 64 E CB 0.274 29.664 29.700 -0.517 0.000 0.795 64 E HN 0.312 nan 8.360 nan 0.000 0.492 65 F N 0.804 120.805 119.950 0.084 0.000 2.318 65 F HA 0.352 4.861 4.527 -0.031 0.000 0.356 65 F C -0.307 175.529 175.800 0.060 0.000 1.109 65 F CA -0.545 57.486 58.000 0.052 0.000 1.234 65 F CB 1.189 40.202 39.000 0.022 0.000 1.545 65 F HN -0.200 nan 8.300 nan 0.000 0.534 66 S N -0.026 115.765 115.700 0.151 0.000 2.672 66 S HA 0.638 5.092 4.470 -0.027 0.000 0.271 66 S C -0.958 173.683 174.600 0.068 0.000 1.171 66 S CA -0.982 57.286 58.200 0.113 0.000 0.817 66 S CB 2.252 65.513 63.200 0.101 0.000 1.150 66 S HN 0.244 nan 8.310 nan 0.000 0.478 67 T N 1.150 115.734 114.554 0.050 0.000 2.921 67 T HA 0.584 4.918 4.350 -0.027 0.000 0.297 67 T C -1.366 173.344 174.700 0.015 0.000 1.013 67 T CA -0.518 61.600 62.100 0.030 0.000 0.990 67 T CB 0.269 69.156 68.868 0.033 0.000 1.023 67 T HN 0.484 nan 8.240 nan 0.000 0.447 68 I N 6.618 127.188 120.570 0.001 0.000 2.322 68 I HA 0.268 4.422 4.170 -0.027 0.000 0.292 68 I C -2.022 174.090 176.117 -0.008 0.000 1.060 68 I CA -2.193 59.101 61.300 -0.010 0.000 1.309 68 I CB 1.173 39.157 38.000 -0.027 0.000 1.415 68 I HN 0.433 nan 8.210 nan 0.000 0.492 69 P HA 0.037 nan 4.420 nan 0.000 0.258 69 P C 0.731 178.026 177.300 -0.009 0.000 1.187 69 P CA 0.638 63.737 63.100 -0.003 0.000 0.767 69 P CB 0.390 32.089 31.700 -0.002 0.000 0.770 70 G N 1.551 110.347 108.800 -0.006 0.000 2.154 70 G HA2 -0.100 3.844 3.960 -0.027 0.000 0.186 70 G HA3 -0.100 3.844 3.960 -0.027 0.000 0.186 70 G C -0.312 174.581 174.900 -0.011 0.000 1.000 70 G CA -0.430 44.665 45.100 -0.009 0.000 0.664 70 G HN 0.506 nan 8.290 nan 0.000 0.513 71 V N 1.288 121.197 119.914 -0.009 0.000 2.532 71 V HA 0.382 4.486 4.120 -0.027 0.000 0.294 71 V C 1.312 177.405 176.094 -0.001 0.000 1.036 71 V CA -0.149 62.145 62.300 -0.011 0.000 0.876 71 V CB 1.541 33.351 31.823 -0.022 0.000 1.012 71 V HN 0.293 nan 8.190 nan 0.000 0.432 72 K N 2.701 123.105 120.400 0.006 0.000 1.977 72 K HA -0.103 4.201 4.320 -0.027 0.000 0.218 72 K C 0.832 177.441 176.600 0.014 0.000 1.051 72 K CA 1.403 57.699 56.287 0.015 0.000 0.953 72 K CB 0.155 32.672 32.500 0.027 0.000 0.727 72 K HN 0.756 nan 8.250 nan 0.000 0.445 73 E N 1.739 121.945 120.200 0.011 0.000 2.485 73 E HA -0.099 4.235 4.350 -0.027 0.000 0.266 73 E C -0.278 176.324 176.600 0.004 0.000 1.090 73 E CA 0.482 56.886 56.400 0.007 0.000 0.987 73 E CB 0.230 29.924 29.700 -0.010 0.000 0.974 73 E HN 0.309 nan 8.360 nan 0.000 0.455 74 D N -0.922 119.483 120.400 0.009 0.000 2.442 74 D HA 0.193 4.817 4.640 -0.027 0.000 0.254 74 D C 1.150 177.446 176.300 -0.006 0.000 1.069 74 D CA -0.644 53.363 54.000 0.011 0.000 1.017 74 D CB 1.357 42.176 40.800 0.032 0.000 1.172 74 D HN 0.057 nan 8.370 nan 0.000 0.561 75 V N 0.713 120.617 119.914 -0.016 0.000 2.215 75 V HA -0.258 3.846 4.120 -0.027 0.000 0.249 75 V C 2.212 178.277 176.094 -0.048 0.000 1.054 75 V CA 1.958 64.233 62.300 -0.042 0.000 1.012 75 V CB -0.871 30.908 31.823 -0.074 0.000 0.639 75 V HN 0.597 nan 8.190 nan 0.000 0.448 76 V N 0.024 119.900 119.914 -0.064 0.000 3.140 76 V HA -0.238 3.867 4.120 -0.027 0.000 0.269 76 V C 2.213 178.301 176.094 -0.011 0.000 1.149 76 V CA 2.080 64.350 62.300 -0.050 0.000 1.162 76 V CB -1.077 30.720 31.823 -0.045 0.000 0.756 76 V HN 0.716 nan 8.190 nan 0.000 0.523 77 E N 0.222 120.419 120.200 -0.004 0.000 2.166 77 E HA -0.015 4.319 4.350 -0.027 0.000 0.192 77 E C 2.086 178.684 176.600 -0.004 0.000 0.967 77 E CA 0.539 56.942 56.400 0.005 0.000 0.840 77 E CB 0.091 29.798 29.700 0.012 0.000 0.795 77 E HN 0.647 nan 8.360 nan 0.000 0.470 78 I N 1.794 122.355 120.570 -0.015 0.000 2.339 78 I HA -0.111 4.043 4.170 -0.027 0.000 0.245 78 I C 2.326 178.438 176.117 -0.010 0.000 1.096 78 I CA 0.531 61.818 61.300 -0.022 0.000 1.408 78 I CB -0.292 37.689 38.000 -0.031 0.000 1.092 78 I HN 0.172 nan 8.210 nan 0.000 0.423 79 I N -0.688 119.875 120.570 -0.012 0.000 3.492 79 I HA -0.074 4.080 4.170 -0.027 0.000 0.305 79 I C 1.810 177.923 176.117 -0.005 0.000 1.256 79 I CA 0.859 62.155 61.300 -0.008 0.000 1.244 79 I CB -0.103 37.886 38.000 -0.019 0.000 1.001 79 I HN 0.213 nan 8.210 nan 0.000 0.536 80 L N 1.149 122.371 121.223 -0.001 0.000 2.349 80 L HA 0.211 4.535 4.340 -0.027 0.000 0.200 80 L C 1.908 178.783 176.870 0.009 0.000 1.064 80 L CA 1.296 56.139 54.840 0.006 0.000 0.821 80 L CB -0.319 41.746 42.059 0.010 0.000 1.027 80 L HN 0.114 nan 8.230 nan 0.000 0.476 81 N N -0.433 118.272 118.700 0.009 0.000 2.289 81 N HA -0.121 4.603 4.740 -0.027 0.000 0.184 81 N C 1.733 177.251 175.510 0.013 0.000 1.016 81 N CA 1.263 54.321 53.050 0.014 0.000 0.872 81 N CB -0.245 38.247 38.487 0.009 0.000 0.973 81 N HN 0.272 nan 8.380 nan 0.000 0.433 82 L N 0.441 121.670 121.223 0.011 0.000 2.217 82 L HA -0.037 4.287 4.340 -0.027 0.000 0.211 82 L C 1.570 178.429 176.870 -0.018 0.000 1.107 82 L CA 0.903 55.745 54.840 0.004 0.000 0.783 82 L CB -0.189 41.879 42.059 0.015 0.000 0.919 82 L HN 0.139 nan 8.230 nan 0.000 0.442 83 K N -0.006 120.385 120.400 -0.015 0.000 2.574 83 K HA -0.130 4.174 4.320 -0.027 0.000 0.193 83 K C 1.094 177.685 176.600 -0.015 0.000 1.035 83 K CA 0.594 56.865 56.287 -0.026 0.000 0.982 83 K CB 0.098 32.594 32.500 -0.005 0.000 0.795 83 K HN 0.267 nan 8.250 nan 0.000 0.491 84 E N 0.623 120.819 120.200 -0.007 0.000 2.714 84 E HA 0.048 4.382 4.350 -0.027 0.000 0.219 84 E C -0.966 175.633 176.600 -0.001 0.000 0.979 84 E CA -0.181 56.221 56.400 0.003 0.000 1.092 84 E CB 0.621 30.330 29.700 0.014 0.000 1.049 84 E HN 0.000 nan 8.360 nan 0.000 0.487 85 L N 1.710 122.923 121.223 -0.017 0.000 2.278 85 L HA 0.309 4.633 4.340 -0.027 0.000 0.287 85 L C -0.830 176.014 176.870 -0.044 0.000 1.072 85 L CA -0.290 54.533 54.840 -0.028 0.000 0.819 85 L CB 1.420 43.451 42.059 -0.047 0.000 1.176 85 L HN -0.160 nan 8.230 nan 0.000 0.435 86 V N 7.446 127.338 119.914 -0.036 0.000 2.370 86 V HA 0.698 4.802 4.120 -0.027 0.000 0.279 86 V C -0.138 175.911 176.094 -0.075 0.000 1.029 86 V CA 0.154 62.427 62.300 -0.046 0.000 0.870 86 V CB 1.427 33.239 31.823 -0.019 0.000 0.984 86 V HN 0.805 nan 8.190 nan 0.000 0.451 87 V N 4.666 124.506 119.914 -0.124 0.000 3.139 87 V HA 0.827 4.931 4.120 -0.027 0.000 0.310 87 V C -0.402 175.525 176.094 -0.278 0.000 1.260 87 V CA -1.045 61.147 62.300 -0.180 0.000 1.064 87 V CB 1.972 33.671 31.823 -0.208 0.000 1.160 87 V HN 1.007 nan 8.190 nan 0.000 0.470 88 R N -1.091 119.181 120.500 -0.381 0.000 2.709 88 R HA 0.638 4.962 4.340 -0.027 0.000 0.270 88 R C -2.067 173.999 176.300 -0.391 0.000 1.038 88 R CA -0.426 55.406 56.100 -0.446 0.000 0.872 88 R CB 1.992 32.191 30.300 -0.168 0.000 1.259 88 R HN 0.672 nan 8.270 nan 0.000 0.473 89 F N 0.444 120.403 119.950 0.015 0.000 3.043 89 F HA 0.565 5.077 4.527 -0.026 0.000 0.357 89 F C 0.416 176.222 175.800 0.010 0.000 1.302 89 F CA -0.805 57.201 58.000 0.010 0.000 1.069 89 F CB 0.073 39.078 39.000 0.007 0.000 1.539 89 F HN 0.409 nan 8.300 nan 0.000 0.505 90 L N -0.127 121.242 121.223 0.243 0.000 3.195 90 L HA 0.414 4.738 4.340 -0.027 0.000 0.290 90 L C -1.152 175.772 176.870 0.090 0.000 1.092 90 L CA 0.408 55.322 54.840 0.124 0.000 1.094 90 L CB -0.063 42.047 42.059 0.086 0.000 1.743 90 L HN 0.751 nan 8.230 nan 0.000 0.579 91 N N -2.737 116.012 118.700 0.081 0.000 2.396 91 N HA 0.506 5.230 4.740 -0.027 0.000 0.275 91 N C -2.579 172.941 175.510 0.017 0.000 1.218 91 N CA -1.640 51.434 53.050 0.040 0.000 0.812 91 N CB 0.715 39.213 38.487 0.017 0.000 1.592 91 N HN -0.354 nan 8.380 nan 0.000 0.480 92 P HA -0.110 nan 4.420 nan 0.000 0.223 92 P C 0.290 177.566 177.300 -0.039 0.000 1.140 92 P CA 1.090 64.186 63.100 -0.008 0.000 0.783 92 P CB 0.158 31.856 31.700 -0.004 0.000 0.759 93 S N -1.214 114.459 115.700 -0.046 0.000 2.727 93 S HA 0.024 4.478 4.470 -0.027 0.000 0.226 93 S C 0.413 174.944 174.600 -0.115 0.000 0.963 93 S CA 0.508 58.669 58.200 -0.064 0.000 0.950 93 S CB -0.613 62.558 63.200 -0.050 0.000 0.779 93 S HN 0.015 nan 8.310 nan 0.000 0.532 94 L N 1.096 122.221 121.223 -0.163 0.000 2.343 94 L HA 0.454 4.778 4.340 -0.027 0.000 0.278 94 L C 0.387 177.105 176.870 -0.254 0.000 0.996 94 L CA 0.227 54.880 54.840 -0.313 0.000 0.831 94 L CB 1.699 43.381 42.059 -0.628 0.000 1.232 94 L HN -0.081 nan 8.230 nan 0.000 0.413 95 Q N 1.074 120.756 119.800 -0.198 0.000 2.057 95 Q HA 0.280 4.604 4.340 -0.027 0.000 0.216 95 Q C -0.217 175.737 176.000 -0.077 0.000 0.788 95 Q CA 0.004 55.742 55.803 -0.109 0.000 1.053 95 Q CB 1.473 30.169 28.738 -0.071 0.000 1.210 95 Q HN 0.616 nan 8.270 nan 0.000 0.455 96 T N -0.980 113.502 114.554 -0.119 0.000 3.897 96 T HA 0.030 4.364 4.350 -0.027 0.000 0.154 96 T C -1.112 173.545 174.700 -0.071 0.000 0.495 96 T CA -0.265 61.807 62.100 -0.046 0.000 0.906 96 T CB -0.511 68.347 68.868 -0.018 0.000 1.366 96 T HN -0.052 nan 8.240 nan 0.000 0.523 97 V N 3.808 123.649 119.914 -0.121 0.000 2.055 97 V HA 0.244 4.348 4.120 -0.027 0.000 0.248 97 V C 1.319 177.423 176.094 0.016 0.000 1.476 97 V CA -0.061 62.183 62.300 -0.094 0.000 1.417 97 V CB -0.584 31.122 31.823 -0.195 0.000 1.465 97 V HN 0.807 nan 8.190 nan 0.000 0.502 98 T N 4.802 119.371 114.554 0.024 0.000 2.905 98 T HA 0.203 4.537 4.350 -0.027 0.000 0.299 98 T C 0.022 174.760 174.700 0.064 0.000 1.024 98 T CA 0.226 62.357 62.100 0.052 0.000 1.151 98 T CB 0.560 69.460 68.868 0.054 0.000 0.987 98 T HN 0.151 nan 8.240 nan 0.000 0.535 99 L N 2.988 124.257 121.223 0.076 0.000 2.365 99 L HA 0.686 5.010 4.340 -0.027 0.000 0.267 99 L C -0.126 176.899 176.870 0.258 0.000 1.033 99 L CA -0.396 54.519 54.840 0.124 0.000 0.802 99 L CB 1.061 43.091 42.059 -0.047 0.000 1.267 99 L HN 0.548 nan 8.230 nan 0.000 0.457 100 L N 1.773 123.213 121.223 0.361 0.000 2.371 100 L HA 0.750 5.074 4.340 -0.027 0.000 0.262 100 L C -1.169 175.798 176.870 0.162 0.000 1.006 100 L CA -0.611 54.379 54.840 0.250 0.000 0.818 100 L CB 2.292 44.426 42.059 0.126 0.000 1.354 100 L HN 0.398 nan 8.230 nan 0.000 0.415 101 L N 2.474 123.643 121.223 -0.090 0.000 2.666 101 L HA 0.474 4.798 4.340 -0.027 0.000 0.259 101 L C -1.759 174.969 176.870 -0.237 0.000 0.919 101 L CA -0.398 54.223 54.840 -0.365 0.000 0.927 101 L CB 1.963 43.370 42.059 -1.088 0.000 1.423 101 L HN 0.687 nan 8.230 nan 0.000 0.426 102 K N 4.392 124.677 120.400 -0.193 0.000 2.601 102 K HA 0.843 5.147 4.320 -0.027 0.000 0.249 102 K C -1.920 174.607 176.600 -0.122 0.000 0.966 102 K CA -0.242 55.964 56.287 -0.135 0.000 0.827 102 K CB 1.962 34.410 32.500 -0.088 0.000 1.178 102 K HN 0.689 nan 8.250 nan 0.000 0.437 103 A N 3.840 126.590 122.820 -0.116 0.000 2.454 103 A HA 0.733 5.037 4.320 -0.027 0.000 0.302 103 A C -1.308 176.235 177.584 -0.068 0.000 1.079 103 A CA -0.647 51.336 52.037 -0.091 0.000 0.731 103 A CB 1.491 20.431 19.000 -0.101 0.000 1.299 103 A HN 0.797 nan 8.150 nan 0.000 0.413 104 E N -0.286 119.884 120.200 -0.050 0.000 2.446 104 E HA 0.603 4.937 4.350 -0.027 0.000 0.276 104 E C 0.226 176.809 176.600 -0.028 0.000 0.969 104 E CA -0.394 55.983 56.400 -0.039 0.000 0.800 104 E CB 2.065 31.744 29.700 -0.034 0.000 1.341 104 E HN 1.812 nan 8.360 nan 0.000 0.460 105 G N 1.133 109.920 108.800 -0.022 0.000 2.682 105 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.256 105 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.256 105 G C -2.465 172.427 174.900 -0.012 0.000 1.333 105 G CA -0.952 44.139 45.100 -0.015 0.000 0.904 105 G HN 0.396 nan 8.290 nan 0.000 0.569 106 P HA 0.259 nan 4.420 nan 0.000 0.257 106 P C -0.255 177.046 177.300 0.001 0.000 1.359 106 P CA 1.007 64.107 63.100 -0.001 0.000 1.239 106 P CB 0.094 31.795 31.700 0.001 0.000 1.549 107 K N 2.349 122.749 120.400 0.001 0.000 2.553 107 K HA 0.214 4.518 4.320 -0.027 0.000 0.250 107 K C -0.775 175.834 176.600 0.015 0.000 0.953 107 K CA -0.465 55.823 56.287 0.002 0.000 0.800 107 K CB 1.655 34.146 32.500 -0.015 0.000 1.243 107 K HN 0.139 nan 8.250 nan 0.000 0.435 108 E N 3.667 123.893 120.200 0.043 0.000 1.998 108 E HA 0.110 4.444 4.350 -0.027 0.000 0.257 108 E C -0.117 176.521 176.600 0.062 0.000 1.038 108 E CA -0.498 55.960 56.400 0.096 0.000 0.869 108 E CB 1.074 30.881 29.700 0.179 0.000 1.135 108 E HN 0.300 nan 8.360 nan 0.000 0.430 109 V N 3.250 123.155 119.914 -0.016 0.000 3.061 109 V HA -0.141 3.963 4.120 -0.027 0.000 0.306 109 V C 0.987 177.062 176.094 -0.032 0.000 1.118 109 V CA 0.810 63.080 62.300 -0.050 0.000 1.231 109 V CB 0.354 32.111 31.823 -0.110 0.000 0.956 109 V HN 0.615 nan 8.190 nan 0.000 0.499 110 K N 2.759 123.165 120.400 0.010 0.000 3.271 110 K HA 0.722 5.026 4.320 -0.027 0.000 0.309 110 K C 0.569 177.249 176.600 0.133 0.000 0.985 110 K CA 0.056 56.382 56.287 0.065 0.000 1.306 110 K CB 0.598 33.154 32.500 0.093 0.000 3.443 110 K HN 0.506 nan 8.250 nan 0.000 1.110 111 A N 1.277 124.202 122.820 0.176 0.000 2.628 111 A HA 0.109 4.413 4.320 -0.027 0.000 0.267 111 A C 1.470 179.245 177.584 0.318 0.000 1.159 111 A CA -0.281 51.931 52.037 0.292 0.000 0.972 111 A CB -0.002 19.086 19.000 0.147 0.000 1.211 111 A HN 0.518 nan 8.150 nan 0.000 0.576 112 R N -0.426 120.208 120.500 0.223 0.000 2.167 112 R HA 0.057 4.381 4.340 -0.027 0.000 0.201 112 R C 0.312 176.715 176.300 0.172 0.000 1.024 112 R CA 0.733 56.941 56.100 0.179 0.000 1.053 112 R CB -0.609 29.750 30.300 0.100 0.000 0.987 112 R HN 0.147 nan 8.270 nan 0.000 0.493 113 D N 1.416 121.860 120.400 0.073 0.000 2.220 113 D HA -0.159 4.465 4.640 -0.027 0.000 0.198 113 D C 0.358 176.633 176.300 -0.043 0.000 1.001 113 D CA 1.081 55.056 54.000 -0.042 0.000 0.875 113 D CB -0.300 40.398 40.800 -0.169 0.000 0.921 113 D HN 0.071 nan 8.370 nan 0.000 0.454 114 F N 0.383 120.340 119.950 0.012 0.000 2.633 114 F HA -0.070 4.441 4.527 -0.027 0.000 0.338 114 F C 0.782 176.594 175.800 0.019 0.000 1.206 114 F CA -0.775 57.235 58.000 0.016 0.000 1.378 114 F CB 0.091 39.106 39.000 0.024 0.000 1.116 114 F HN -0.201 nan 8.300 nan 0.000 0.615 115 L N 1.207 122.559 121.223 0.215 0.000 2.433 115 L HA 0.338 4.662 4.340 -0.027 0.000 0.284 115 L C -2.490 174.452 176.870 0.120 0.000 1.120 115 L CA -2.136 52.780 54.840 0.126 0.000 0.879 115 L CB -1.305 40.809 42.059 0.093 0.000 1.232 115 L HN 0.222 nan 8.230 nan 0.000 0.454 116 P HA -0.036 nan 4.420 nan 0.000 0.242 116 P C -0.147 177.193 177.300 0.067 0.000 1.116 116 P CA 0.294 63.443 63.100 0.081 0.000 0.954 116 P CB 0.040 31.779 31.700 0.064 0.000 0.908 117 V N 3.078 123.034 119.914 0.070 0.000 2.834 117 V HA 0.245 4.349 4.120 -0.027 0.000 0.301 117 V C 1.635 177.762 176.094 0.054 0.000 1.066 117 V CA 0.318 62.653 62.300 0.058 0.000 1.052 117 V CB 0.881 32.740 31.823 0.060 0.000 1.021 117 V HN 0.535 nan 8.190 nan 0.000 0.480 118 A N 2.971 125.817 122.820 0.042 0.000 1.827 118 A HA -0.182 4.122 4.320 -0.027 0.000 0.215 118 A C 1.498 179.114 177.584 0.053 0.000 1.212 118 A CA 2.079 54.140 52.037 0.040 0.000 0.624 118 A CB -0.908 18.108 19.000 0.026 0.000 0.853 118 A HN 0.957 nan 8.150 nan 0.000 0.450 119 D N -0.889 119.544 120.400 0.055 0.000 2.378 119 D HA 0.201 4.825 4.640 -0.027 0.000 0.227 119 D C -0.069 176.331 176.300 0.166 0.000 1.012 119 D CA 0.220 54.271 54.000 0.084 0.000 0.905 119 D CB -0.224 40.608 40.800 0.055 0.000 0.895 119 D HN 0.120 nan 8.370 nan 0.000 0.532 120 V N 0.915 120.928 119.914 0.165 0.000 2.370 120 V HA 0.245 4.349 4.120 -0.027 0.000 0.283 120 V C -0.098 176.063 176.094 0.112 0.000 1.023 120 V CA -0.924 61.517 62.300 0.234 0.000 0.857 120 V CB 1.632 33.606 31.823 0.252 0.000 0.985 120 V HN 0.072 nan 8.190 nan 0.000 0.443 121 E N 5.293 125.533 120.200 0.066 0.000 2.155 121 E HA 0.466 4.800 4.350 -0.027 0.000 0.264 121 E C -1.058 175.532 176.600 -0.018 0.000 0.886 121 E CA -0.698 55.717 56.400 0.024 0.000 0.752 121 E CB 1.425 31.137 29.700 0.021 0.000 1.133 121 E HN 0.669 nan 8.360 nan 0.000 0.414 122 I N 5.651 126.213 120.570 -0.015 0.000 2.379 122 I HA 0.015 4.169 4.170 -0.027 0.000 0.290 122 I C 1.181 177.286 176.117 -0.020 0.000 1.063 122 I CA -0.386 60.891 61.300 -0.038 0.000 1.351 122 I CB 0.889 38.866 38.000 -0.039 0.000 1.410 122 I HN 0.596 nan 8.210 nan 0.000 0.505 123 M N 4.107 123.688 119.600 -0.031 0.000 2.618 123 M HA 0.061 4.526 4.480 -0.027 0.000 0.240 123 M C 0.400 176.700 176.300 -0.001 0.000 1.123 123 M CA 0.670 55.962 55.300 -0.013 0.000 1.060 123 M CB -1.280 31.308 32.600 -0.019 0.000 1.535 123 M HN 0.428 nan 8.290 nan 0.000 0.507 124 N N 1.101 119.799 118.700 -0.003 0.000 2.990 124 N HA 0.231 4.955 4.740 -0.027 0.000 0.288 124 N C -2.086 173.442 175.510 0.030 0.000 1.624 124 N CA -1.204 51.854 53.050 0.012 0.000 0.961 124 N CB 1.306 39.795 38.487 0.004 0.000 1.259 124 N HN -0.009 nan 8.380 nan 0.000 0.489 125 P HA -0.041 nan 4.420 nan 0.000 0.212 125 P C -0.133 177.205 177.300 0.063 0.000 1.180 125 P CA 1.175 64.305 63.100 0.050 0.000 0.906 125 P CB 0.390 32.115 31.700 0.041 0.000 0.782 126 D N 0.027 120.460 120.400 0.056 0.000 2.767 126 D HA 0.206 4.830 4.640 -0.027 0.000 0.241 126 D C -0.441 175.904 176.300 0.074 0.000 1.187 126 D CA -0.125 53.913 54.000 0.064 0.000 0.999 126 D CB -0.220 40.611 40.800 0.050 0.000 1.042 126 D HN -0.008 nan 8.370 nan 0.000 0.510 127 L N 1.581 122.856 121.223 0.086 0.000 2.317 127 L HA 0.293 4.617 4.340 -0.027 0.000 0.281 127 L C -0.574 176.374 176.870 0.130 0.000 1.024 127 L CA -0.764 54.133 54.840 0.095 0.000 0.810 127 L CB 1.563 43.664 42.059 0.071 0.000 1.240 127 L HN 0.070 nan 8.230 nan 0.000 0.427 128 H N 4.916 124.006 119.070 0.034 0.000 2.800 128 H HA 0.327 4.866 4.556 -0.027 0.000 0.291 128 H C 0.472 175.819 175.328 0.033 0.000 1.076 128 H CA -0.007 56.059 56.048 0.030 0.000 1.452 128 H CB 0.673 30.447 29.762 0.020 0.000 1.461 128 H HN 0.600 nan 8.280 nan 0.000 0.488 129 I N 3.130 123.495 120.570 -0.342 0.000 3.339 129 I HA 0.330 4.485 4.170 -0.027 0.000 0.285 129 I C 0.705 176.596 176.117 -0.377 0.000 1.201 129 I CA 0.885 62.037 61.300 -0.247 0.000 1.434 129 I CB -0.585 37.364 38.000 -0.086 0.000 1.152 129 I HN 0.650 nan 8.210 nan 0.000 0.443 130 A N 0.403 122.857 122.820 -0.609 0.000 2.522 130 A HA 0.531 4.835 4.320 -0.027 0.000 0.291 130 A C -0.616 176.848 177.584 -0.201 0.000 1.039 130 A CA -0.304 51.511 52.037 -0.371 0.000 0.643 130 A CB 0.521 19.422 19.000 -0.165 0.000 1.310 130 A HN 0.093 nan 8.150 nan 0.000 0.436 131 T N -0.030 114.523 114.554 -0.003 0.000 2.864 131 T HA 0.594 4.929 4.350 -0.027 0.000 0.310 131 T C -0.695 174.021 174.700 0.027 0.000 1.040 131 T CA -0.456 61.696 62.100 0.087 0.000 0.977 131 T CB 0.238 69.192 68.868 0.143 0.000 0.976 131 T HN 0.546 nan 8.240 nan 0.000 0.459 132 L N 3.054 124.283 121.223 0.010 0.000 2.367 132 L HA 0.526 4.850 4.340 -0.027 0.000 0.275 132 L C 0.864 177.735 176.870 0.001 0.000 1.129 132 L CA 0.149 54.986 54.840 -0.006 0.000 0.839 132 L CB 0.561 42.608 42.059 -0.020 0.000 1.133 132 L HN 0.712 nan 8.230 nan 0.000 0.453 133 E N 1.856 122.054 120.200 -0.002 0.000 4.111 133 E HA 0.287 4.621 4.350 -0.027 0.000 0.312 133 E C -0.646 175.952 176.600 -0.004 0.000 1.208 133 E CA -0.232 56.168 56.400 -0.000 0.000 1.785 133 E CB 0.557 30.257 29.700 0.000 0.000 1.660 133 E HN 0.395 nan 8.360 nan 0.000 0.734 134 E N -0.400 119.798 120.200 -0.004 0.000 2.156 134 E HA 0.399 4.733 4.350 -0.027 0.000 0.279 134 E C 0.110 176.705 176.600 -0.007 0.000 0.965 134 E CA 0.129 56.526 56.400 -0.005 0.000 0.789 134 E CB 1.232 30.930 29.700 -0.003 0.000 1.098 134 E HN 0.761 nan 8.360 nan 0.000 0.397 135 G N 2.784 111.578 108.800 -0.010 0.000 2.162 135 G HA2 -0.265 3.679 3.960 -0.027 0.000 0.260 135 G HA3 -0.265 3.679 3.960 -0.027 0.000 0.260 135 G C 0.624 175.515 174.900 -0.015 0.000 0.976 135 G CA -0.000 45.093 45.100 -0.012 0.000 0.655 135 G HN 0.682 nan 8.290 nan 0.000 0.533 136 G N 0.042 108.832 108.800 -0.017 0.000 2.391 136 G HA2 0.523 4.467 3.960 -0.027 0.000 0.305 136 G HA3 0.523 4.467 3.960 -0.027 0.000 0.305 136 G C 0.143 175.025 174.900 -0.031 0.000 1.072 136 G CA -0.117 44.970 45.100 -0.021 0.000 1.016 136 G HN 0.534 nan 8.290 nan 0.000 0.418 137 R N 2.504 122.983 120.500 -0.035 0.000 2.390 137 R HA 0.533 4.857 4.340 -0.027 0.000 0.291 137 R C -0.769 175.496 176.300 -0.059 0.000 1.070 137 R CA -0.518 55.555 56.100 -0.045 0.000 1.014 137 R CB 0.761 31.035 30.300 -0.043 0.000 1.007 137 R HN 0.489 nan 8.270 nan 0.000 0.466 138 L N 3.873 125.053 121.223 -0.072 0.000 2.438 138 L HA 0.508 4.832 4.340 -0.027 0.000 0.270 138 L C -1.822 174.984 176.870 -0.107 0.000 0.972 138 L CA -0.642 54.144 54.840 -0.090 0.000 0.831 138 L CB 1.867 43.872 42.059 -0.091 0.000 1.273 138 L HN 0.768 nan 8.230 nan 0.000 0.405 139 N N 5.566 124.191 118.700 -0.126 0.000 2.752 139 N HA 0.517 5.241 4.740 -0.027 0.000 0.268 139 N C -1.404 174.007 175.510 -0.165 0.000 1.190 139 N CA -0.585 52.385 53.050 -0.134 0.000 0.897 139 N CB 1.123 39.538 38.487 -0.119 0.000 1.515 139 N HN 0.636 nan 8.380 nan 0.000 0.567 140 M N 0.549 120.075 119.600 -0.124 0.000 2.550 140 M HA 0.621 5.085 4.480 -0.027 0.000 0.292 140 M C -1.449 174.864 176.300 0.021 0.000 1.221 140 M CA -0.374 54.872 55.300 -0.091 0.000 0.873 140 M CB 1.570 34.136 32.600 -0.056 0.000 1.727 140 M HN 0.326 nan 8.290 nan 0.000 0.459 141 E N 2.102 122.349 120.200 0.078 0.000 2.155 141 E HA 0.569 4.904 4.350 -0.027 0.000 0.264 141 E C -0.726 175.966 176.600 0.153 0.000 0.886 141 E CA -1.014 55.474 56.400 0.147 0.000 0.752 141 E CB 2.512 32.316 29.700 0.173 0.000 1.133 141 E HN 0.614 nan 8.360 nan 0.000 0.414 142 V N 1.133 121.147 119.914 0.167 0.000 2.293 142 V HA 0.427 4.531 4.120 -0.027 0.000 0.275 142 V C 0.169 176.308 176.094 0.075 0.000 1.021 142 V CA -1.080 61.289 62.300 0.116 0.000 0.815 142 V CB 0.897 32.791 31.823 0.119 0.000 1.025 142 V HN 0.636 nan 8.190 nan 0.000 0.448 143 R N 3.438 123.980 120.500 0.071 0.000 2.698 143 R HA 0.439 4.763 4.340 -0.027 0.000 0.266 143 R C -0.974 175.376 176.300 0.083 0.000 1.026 143 R CA 0.202 56.343 56.100 0.067 0.000 1.102 143 R CB 0.857 31.190 30.300 0.054 0.000 0.978 143 R HN 0.700 nan 8.270 nan 0.000 0.436 144 V N 4.774 124.759 119.914 0.117 0.000 2.532 144 V HA 0.200 4.304 4.120 -0.027 0.000 0.294 144 V C -0.909 175.346 176.094 0.270 0.000 1.036 144 V CA -0.725 61.695 62.300 0.200 0.000 0.876 144 V CB 1.605 33.560 31.823 0.220 0.000 1.012 144 V HN 0.885 nan 8.190 nan 0.000 0.432 145 D N 2.968 123.567 120.400 0.330 0.000 2.424 145 D HA 0.738 5.362 4.640 -0.027 0.000 0.239 145 D C 0.204 176.671 176.300 0.278 0.000 1.246 145 D CA -0.512 53.646 54.000 0.263 0.000 1.129 145 D CB 0.529 41.458 40.800 0.215 0.000 1.199 145 D HN 0.656 nan 8.370 nan 0.000 0.584 146 R N -0.725 119.729 120.500 -0.077 0.000 3.154 146 R HA 0.620 4.944 4.340 -0.027 0.000 0.260 146 R C -0.406 175.434 176.300 -0.767 0.000 1.515 146 R CA -0.634 55.240 56.100 -0.377 0.000 0.997 146 R CB 0.247 30.535 30.300 -0.021 0.000 1.437 146 R HN 0.400 nan 8.270 nan 0.000 0.398 147 G N 0.702 108.380 108.800 -1.869 0.000 3.039 147 G HA2 0.659 4.603 3.960 -0.027 0.000 0.159 147 G HA3 0.659 4.603 3.960 -0.027 0.000 0.159 147 G C -0.697 173.860 174.900 -0.572 0.000 1.284 147 G CA -0.308 44.156 45.100 -1.060 0.000 0.996 147 G HN 0.736 nan 8.290 nan 0.000 0.592 148 V N -2.520 117.310 119.914 -0.139 0.000 2.398 148 V HA 0.764 4.868 4.120 -0.027 0.000 0.282 148 V C 0.566 176.760 176.094 0.166 0.000 1.014 148 V CA 0.264 62.587 62.300 0.038 0.000 0.838 148 V CB 0.043 31.876 31.823 0.016 0.000 1.018 148 V HN 2.355 nan 8.190 nan 0.000 0.432 149 G N 3.802 112.746 108.800 0.241 0.000 2.503 149 G HA2 -0.217 3.727 3.960 -0.027 0.000 0.235 149 G HA3 -0.217 3.727 3.960 -0.027 0.000 0.235 149 G C -0.884 174.151 174.900 0.227 0.000 1.179 149 G CA 0.287 45.517 45.100 0.217 0.000 0.944 149 G HN 1.730 nan 8.290 nan 0.000 0.580 150 Y N 0.440 120.777 120.300 0.062 0.000 2.352 150 Y HA 0.635 5.179 4.550 -0.009 0.000 0.339 150 Y C -0.119 175.764 175.900 -0.028 0.000 0.992 150 Y CA -0.626 57.467 58.100 -0.012 0.000 1.100 150 Y CB 1.966 40.411 38.460 -0.025 0.000 1.192 150 Y HN 0.631 nan 8.280 nan 0.000 0.458 151 V N 8.153 127.705 119.914 -0.603 0.000 2.569 151 V HA 0.386 4.490 4.120 -0.027 0.000 0.301 151 V C -2.557 173.131 176.094 -0.676 0.000 1.044 151 V CA -2.165 59.864 62.300 -0.452 0.000 0.874 151 V CB 1.857 33.471 31.823 -0.350 0.000 1.002 151 V HN 0.697 nan 8.190 nan 0.000 0.424 152 P HA 0.224 nan 4.420 nan 0.000 0.271 152 P C 0.758 177.978 177.300 -0.134 0.000 1.216 152 P CA 0.061 63.058 63.100 -0.172 0.000 0.771 152 P CB 1.201 32.919 31.700 0.031 0.000 0.864 153 A N 3.798 126.650 122.820 0.053 0.000 1.903 153 A HA -0.294 4.010 4.320 -0.027 0.000 0.219 153 A C 1.976 179.736 177.584 0.294 0.000 1.191 153 A CA 1.829 54.058 52.037 0.320 0.000 0.638 153 A CB -1.280 17.809 19.000 0.148 0.000 0.823 153 A HN 0.606 nan 8.150 nan 0.000 0.451 154 E N -0.610 119.679 120.200 0.148 0.000 2.085 154 E HA -0.216 4.119 4.350 -0.027 0.000 0.194 154 E C 2.099 178.779 176.600 0.133 0.000 0.994 154 E CA 1.399 57.870 56.400 0.118 0.000 0.801 154 E CB -0.173 29.577 29.700 0.083 0.000 0.743 154 E HN 0.598 nan 8.360 nan 0.000 0.453 155 K N -0.436 120.029 120.400 0.109 0.000 2.147 155 K HA -0.182 4.122 4.320 -0.027 0.000 0.205 155 K C 1.992 178.679 176.600 0.145 0.000 1.049 155 K CA 1.776 58.108 56.287 0.075 0.000 0.936 155 K CB -0.089 32.407 32.500 -0.007 0.000 0.722 155 K HN 0.531 nan 8.250 nan 0.000 0.446 156 H N -3.219 115.861 119.070 0.015 0.000 2.426 156 H HA 0.248 4.789 4.556 -0.024 0.000 0.286 156 H C 0.743 176.080 175.328 0.015 0.000 0.990 156 H CA 0.040 56.100 56.048 0.020 0.000 1.237 156 H CB 0.245 30.025 29.762 0.031 0.000 1.466 156 H HN 0.079 nan 8.280 nan 0.000 0.525 157 G N 3.401 112.209 108.800 0.013 0.000 2.415 157 G HA2 -0.225 3.719 3.960 -0.027 0.000 0.283 157 G HA3 -0.225 3.719 3.960 -0.027 0.000 0.283 157 G C -0.194 174.583 174.900 -0.205 0.000 1.014 157 G CA 0.167 45.200 45.100 -0.112 0.000 1.323 157 G HN 0.310 nan 8.290 nan 0.000 0.502 158 I N 0.662 121.008 120.570 -0.373 0.000 2.892 158 I HA 0.142 4.296 4.170 -0.027 0.000 0.287 158 I C 1.314 177.352 176.117 -0.132 0.000 1.205 158 I CA 0.735 61.893 61.300 -0.237 0.000 1.409 158 I CB 0.761 38.617 38.000 -0.240 0.000 1.367 158 I HN 0.671 nan 8.210 nan 0.000 0.597 159 K N 2.059 122.402 120.400 -0.095 0.000 3.271 159 K HA 0.354 4.658 4.320 -0.027 0.000 0.192 159 K C -0.547 176.003 176.600 -0.083 0.000 1.108 159 K CA -0.518 55.721 56.287 -0.080 0.000 0.902 159 K CB 0.509 32.972 32.500 -0.061 0.000 0.889 159 K HN 0.296 nan 8.250 nan 0.000 0.520 160 D N 1.761 122.107 120.400 -0.090 0.000 1.966 160 D HA -0.045 4.579 4.640 -0.027 0.000 0.256 160 D C 0.137 176.347 176.300 -0.151 0.000 0.991 160 D CA 0.878 54.821 54.000 -0.094 0.000 0.928 160 D CB 0.206 40.964 40.800 -0.070 0.000 1.166 160 D HN 0.156 nan 8.370 nan 0.000 0.469 161 R N 0.476 120.825 120.500 -0.252 0.000 2.459 161 R HA 0.266 4.590 4.340 -0.027 0.000 0.281 161 R C 1.116 177.199 176.300 -0.361 0.000 1.050 161 R CA -0.077 55.765 56.100 -0.429 0.000 1.055 161 R CB 0.522 30.225 30.300 -0.995 0.000 1.045 161 R HN 0.303 nan 8.270 nan 0.000 0.495 162 I N 2.448 122.847 120.570 -0.284 0.000 2.315 162 I HA -0.343 3.812 4.170 -0.027 0.000 0.251 162 I C 0.445 176.465 176.117 -0.162 0.000 1.125 162 I CA 1.873 63.067 61.300 -0.177 0.000 1.392 162 I CB 0.046 37.974 38.000 -0.121 0.000 1.065 162 I HN 0.712 nan 8.210 nan 0.000 0.424 163 N N 1.033 119.597 118.700 -0.227 0.000 2.467 163 N HA 0.118 4.842 4.740 -0.027 0.000 0.184 163 N C 0.559 176.086 175.510 0.028 0.000 1.106 163 N CA 0.160 53.174 53.050 -0.059 0.000 0.892 163 N CB 0.097 38.679 38.487 0.158 0.000 0.969 163 N HN 0.324 nan 8.380 nan 0.000 0.454 164 A N 1.972 124.723 122.820 -0.115 0.000 2.524 164 A HA 0.230 4.534 4.320 -0.027 0.000 0.250 164 A C 0.369 177.959 177.584 0.009 0.000 1.078 164 A CA -0.166 51.879 52.037 0.014 0.000 0.761 164 A CB -0.361 18.594 19.000 -0.075 0.000 1.012 164 A HN 0.334 nan 8.150 nan 0.000 0.500 165 I N 1.067 121.660 120.570 0.039 0.000 2.353 165 I HA 0.543 4.697 4.170 -0.027 0.000 0.293 165 I C -2.682 173.428 176.117 -0.011 0.000 0.992 165 I CA -2.658 58.646 61.300 0.006 0.000 1.268 165 I CB 1.442 39.439 38.000 -0.004 0.000 1.387 165 I HN 0.248 nan 8.210 nan 0.000 0.478 166 P HA 0.181 nan 4.420 nan 0.000 0.268 166 P C -0.503 176.808 177.300 0.018 0.000 1.205 166 P CA -0.088 62.991 63.100 -0.035 0.000 0.771 166 P CB 1.125 32.807 31.700 -0.030 0.000 0.858 167 V N 2.347 122.290 119.914 0.050 0.000 3.096 167 V HA 0.340 4.444 4.120 -0.027 0.000 0.319 167 V C -0.117 176.012 176.094 0.059 0.000 1.103 167 V CA -0.649 61.673 62.300 0.038 0.000 1.016 167 V CB 1.756 33.580 31.823 0.001 0.000 1.090 167 V HN 0.413 nan 8.190 nan 0.000 0.449 168 D N 1.863 122.228 120.400 -0.059 0.000 2.280 168 D HA 0.493 5.117 4.640 -0.027 0.000 0.243 168 D C 0.188 176.213 176.300 -0.459 0.000 1.129 168 D CA 0.028 53.885 54.000 -0.238 0.000 0.848 168 D CB 1.737 42.485 40.800 -0.087 0.000 1.107 168 D HN 0.760 nan 8.370 nan 0.000 0.471 169 A N 1.901 124.292 122.820 -0.716 0.000 2.531 169 A HA 0.230 4.534 4.320 -0.027 0.000 0.236 169 A C 0.483 177.593 177.584 -0.791 0.000 1.062 169 A CA -0.108 51.430 52.037 -0.832 0.000 0.760 169 A CB 0.314 18.847 19.000 -0.779 0.000 0.995 169 A HN 0.415 nan 8.150 nan 0.000 0.501 170 V N 1.854 121.317 119.914 -0.753 0.000 2.656 170 V HA 0.186 4.290 4.120 -0.027 0.000 0.312 170 V C -1.069 174.865 176.094 -0.267 0.000 1.181 170 V CA -0.278 61.818 62.300 -0.340 0.000 1.250 170 V CB -0.787 30.927 31.823 -0.182 0.000 1.468 170 V HN 0.640 nan 8.190 nan 0.000 0.651 171 F N 1.721 121.669 119.950 -0.003 0.000 2.605 171 F HA 0.654 5.166 4.527 -0.025 0.000 0.352 171 F C 0.872 176.694 175.800 0.038 0.000 1.236 171 F CA -0.392 57.615 58.000 0.012 0.000 1.267 171 F CB 0.628 39.631 39.000 0.006 0.000 1.632 171 F HN 0.295 nan 8.300 nan 0.000 0.639 172 S N 2.073 117.885 115.700 0.186 0.000 2.333 172 S HA 0.298 4.752 4.470 -0.027 0.000 0.250 172 S C -2.207 172.461 174.600 0.114 0.000 0.959 172 S CA -0.878 57.409 58.200 0.146 0.000 1.037 172 S CB 0.949 64.235 63.200 0.143 0.000 1.215 172 S HN 0.080 nan 8.310 nan 0.000 0.410 173 P HA -0.077 nan 4.420 nan 0.000 0.215 173 P C 0.188 177.556 177.300 0.114 0.000 1.157 173 P CA 0.859 64.015 63.100 0.093 0.000 0.874 173 P CB -0.010 31.741 31.700 0.085 0.000 0.790 174 V N 1.907 121.899 119.914 0.130 0.000 2.509 174 V HA -0.055 4.049 4.120 -0.027 0.000 0.297 174 V C 1.868 178.052 176.094 0.150 0.000 1.014 174 V CA 0.532 62.928 62.300 0.160 0.000 1.127 174 V CB 0.214 32.136 31.823 0.164 0.000 0.925 174 V HN 0.089 nan 8.190 nan 0.000 0.480 175 R N 3.612 124.222 120.500 0.183 0.000 2.119 175 R HA 0.090 4.414 4.340 -0.027 0.000 0.222 175 R C 0.790 177.127 176.300 0.062 0.000 1.088 175 R CA 0.704 56.876 56.100 0.120 0.000 0.984 175 R CB -0.048 30.338 30.300 0.143 0.000 0.884 175 R HN 0.924 nan 8.270 nan 0.000 0.447 176 R N -2.290 118.294 120.500 0.140 0.000 2.858 176 R HA 0.280 4.604 4.340 -0.027 0.000 0.252 176 R C -1.586 174.843 176.300 0.216 0.000 1.063 176 R CA -0.553 55.594 56.100 0.078 0.000 0.955 176 R CB 0.721 30.940 30.300 -0.135 0.000 1.259 176 R HN -0.221 nan 8.270 nan 0.000 0.477 177 V N 1.132 121.155 119.914 0.182 0.000 2.716 177 V HA 0.922 5.026 4.120 -0.027 0.000 0.304 177 V C -0.184 176.058 176.094 0.246 0.000 1.053 177 V CA -0.042 62.406 62.300 0.247 0.000 0.984 177 V CB 1.640 33.597 31.823 0.223 0.000 1.021 177 V HN 1.002 nan 8.190 nan 0.000 0.467 178 A N 4.241 127.245 122.820 0.306 0.000 2.626 178 A HA 0.635 4.940 4.320 -0.027 0.000 0.293 178 A C -0.985 176.758 177.584 0.266 0.000 1.111 178 A CA -0.511 51.671 52.037 0.242 0.000 0.874 178 A CB 0.359 19.505 19.000 0.244 0.000 1.451 178 A HN 0.950 nan 8.150 nan 0.000 0.396 179 F N 0.143 120.164 119.950 0.119 0.000 2.458 179 F HA 0.870 5.381 4.527 -0.028 0.000 0.330 179 F C -0.179 175.673 175.800 0.086 0.000 1.082 179 F CA -0.780 57.285 58.000 0.109 0.000 0.995 179 F CB 1.575 40.639 39.000 0.108 0.000 1.170 179 F HN 0.351 nan 8.300 nan 0.000 0.478 180 Q N 2.990 122.793 119.800 0.005 0.000 2.350 180 Q HA 0.412 4.736 4.340 -0.027 0.000 0.255 180 Q C -1.559 174.491 176.000 0.083 0.000 0.951 180 Q CA -0.727 55.023 55.803 -0.090 0.000 0.751 180 Q CB 2.545 31.250 28.738 -0.055 0.000 1.296 180 Q HN 0.700 nan 8.270 nan 0.000 0.453 181 V N 3.668 123.660 119.914 0.129 0.000 2.389 181 V HA 0.142 4.246 4.120 -0.027 0.000 0.264 181 V C 0.191 176.340 176.094 0.091 0.000 1.049 181 V CA -0.108 62.288 62.300 0.159 0.000 0.932 181 V CB 0.241 32.191 31.823 0.212 0.000 1.011 181 V HN 0.651 nan 8.190 nan 0.000 0.475 182 E N 3.711 123.958 120.200 0.079 0.000 2.222 182 E HA 0.508 4.842 4.350 -0.027 0.000 0.267 182 E C -1.231 175.404 176.600 0.058 0.000 0.963 182 E CA -1.039 55.394 56.400 0.055 0.000 0.837 182 E CB 1.651 31.376 29.700 0.042 0.000 1.183 182 E HN 0.513 nan 8.360 nan 0.000 0.403 183 D N 0.760 121.188 120.400 0.046 0.000 2.313 183 D HA 0.225 4.849 4.640 -0.027 0.000 0.247 183 D C -0.318 176.006 176.300 0.039 0.000 1.094 183 D CA 0.146 54.173 54.000 0.044 0.000 0.925 183 D CB 1.824 42.646 40.800 0.037 0.000 1.188 183 D HN 0.344 nan 8.370 nan 0.000 0.430 184 T N -0.211 114.366 114.554 0.039 0.000 2.864 184 T HA 0.445 4.780 4.350 -0.027 0.000 0.299 184 T C -1.317 173.400 174.700 0.028 0.000 1.166 184 T CA -0.805 61.315 62.100 0.032 0.000 1.007 184 T CB 2.070 70.958 68.868 0.034 0.000 1.219 184 T HN 0.365 nan 8.240 nan 0.000 0.506 185 R N 2.366 122.880 120.500 0.022 0.000 2.686 185 R HA 0.736 5.060 4.340 -0.027 0.000 0.286 185 R C -1.684 174.625 176.300 0.015 0.000 0.969 185 R CA -0.788 55.323 56.100 0.018 0.000 0.898 185 R CB 1.416 31.726 30.300 0.016 0.000 1.183 185 R HN 0.580 nan 8.270 nan 0.000 0.456 186 L N 5.224 126.455 121.223 0.014 0.000 2.457 186 L HA 0.308 4.632 4.340 -0.027 0.000 0.259 186 L C 0.352 177.227 176.870 0.009 0.000 1.377 186 L CA 0.379 55.226 54.840 0.010 0.000 0.887 186 L CB 0.941 43.005 42.059 0.010 0.000 1.085 186 L HN 1.094 nan 8.230 nan 0.000 0.509 187 G N 1.397 110.201 108.800 0.008 0.000 2.602 187 G HA2 -0.437 3.507 3.960 -0.027 0.000 0.310 187 G HA3 -0.437 3.507 3.960 -0.027 0.000 0.310 187 G C 0.758 175.663 174.900 0.008 0.000 1.183 187 G CA 0.672 45.776 45.100 0.007 0.000 0.979 187 G HN 0.625 nan 8.290 nan 0.000 0.545 188 Q N 0.945 120.749 119.800 0.007 0.000 2.007 188 Q HA -0.246 4.078 4.340 -0.027 0.000 0.214 188 Q C 1.489 177.495 176.000 0.010 0.000 1.031 188 Q CA 2.046 57.853 55.803 0.007 0.000 0.886 188 Q CB -0.553 28.189 28.738 0.006 0.000 0.992 188 Q HN 0.937 nan 8.270 nan 0.000 0.415 189 R N 0.825 121.332 120.500 0.011 0.000 2.407 189 R HA 0.360 4.684 4.340 -0.027 0.000 0.303 189 R C 0.075 176.385 176.300 0.017 0.000 0.981 189 R CA -0.087 56.022 56.100 0.015 0.000 0.905 189 R CB 1.322 31.632 30.300 0.017 0.000 1.099 189 R HN 0.017 nan 8.270 nan 0.000 0.459 190 T N 0.298 114.864 114.554 0.019 0.000 3.023 190 T HA -0.061 4.273 4.350 -0.027 0.000 0.249 190 T C 0.124 174.840 174.700 0.026 0.000 1.050 190 T CA 0.590 62.702 62.100 0.020 0.000 1.088 190 T CB -0.014 68.864 68.868 0.018 0.000 0.946 190 T HN 0.741 nan 8.240 nan 0.000 0.480 191 D N 2.940 123.357 120.400 0.028 0.000 2.540 191 D HA 0.098 4.722 4.640 -0.027 0.000 0.237 191 D C -0.106 176.221 176.300 0.044 0.000 1.181 191 D CA 0.268 54.289 54.000 0.034 0.000 1.119 191 D CB -0.266 40.554 40.800 0.033 0.000 1.119 191 D HN 0.348 nan 8.370 nan 0.000 0.498 192 L N 0.459 121.710 121.223 0.046 0.000 2.303 192 L HA 0.416 4.740 4.340 -0.027 0.000 0.256 192 L C -0.094 176.815 176.870 0.066 0.000 1.034 192 L CA -1.179 53.694 54.840 0.056 0.000 0.832 192 L CB 2.013 44.099 42.059 0.044 0.000 1.403 192 L HN -0.034 nan 8.230 nan 0.000 0.419 193 D N 0.141 120.590 120.400 0.083 0.000 2.440 193 D HA 0.430 5.054 4.640 -0.027 0.000 0.258 193 D C -0.610 175.742 176.300 0.087 0.000 1.092 193 D CA -0.317 53.740 54.000 0.094 0.000 1.016 193 D CB 1.363 42.240 40.800 0.128 0.000 1.141 193 D HN 0.249 nan 8.370 nan 0.000 0.552 194 K N 1.471 121.929 120.400 0.097 0.000 2.896 194 K HA 0.208 4.512 4.320 -0.027 0.000 0.228 194 K C -1.478 175.194 176.600 0.120 0.000 1.151 194 K CA -0.596 55.746 56.287 0.092 0.000 1.035 194 K CB 0.420 32.962 32.500 0.070 0.000 1.263 194 K HN 0.231 nan 8.250 nan 0.000 0.574 195 L N 3.250 124.558 121.223 0.142 0.000 2.485 195 L HA 0.249 4.573 4.340 -0.027 0.000 0.279 195 L C -0.577 176.402 176.870 0.181 0.000 1.124 195 L CA 1.051 55.998 54.840 0.178 0.000 0.888 195 L CB 0.821 42.982 42.059 0.169 0.000 1.217 195 L HN 0.532 nan 8.230 nan 0.000 0.464 196 T N 6.679 121.346 114.554 0.188 0.000 2.861 196 T HA 0.690 5.024 4.350 -0.027 0.000 0.287 196 T C -0.931 173.896 174.700 0.211 0.000 1.003 196 T CA -0.737 61.460 62.100 0.161 0.000 0.977 196 T CB 0.708 69.631 68.868 0.091 0.000 0.996 196 T HN 0.662 nan 8.240 nan 0.000 0.448 197 L N 2.331 123.679 121.223 0.209 0.000 2.431 197 L HA 0.796 5.121 4.340 -0.027 0.000 0.266 197 L C -0.800 176.145 176.870 0.124 0.000 0.978 197 L CA -1.229 53.760 54.840 0.248 0.000 0.822 197 L CB 2.133 44.393 42.059 0.335 0.000 1.310 197 L HN 0.530 nan 8.230 nan 0.000 0.409 198 R N 4.099 124.702 120.500 0.172 0.000 2.338 198 R HA 0.735 5.059 4.340 -0.027 0.000 0.317 198 R C -1.054 175.406 176.300 0.268 0.000 0.968 198 R CA -0.513 55.682 56.100 0.158 0.000 0.849 198 R CB 2.067 32.579 30.300 0.352 0.000 1.128 198 R HN 0.645 nan 8.270 nan 0.000 0.448 199 I N 2.089 122.741 120.570 0.138 0.000 2.436 199 I HA 0.341 4.495 4.170 -0.027 0.000 0.289 199 I C -0.320 175.917 176.117 0.200 0.000 1.010 199 I CA -0.713 60.733 61.300 0.244 0.000 1.098 199 I CB 1.846 39.989 38.000 0.237 0.000 1.266 199 I HN 0.381 nan 8.210 nan 0.000 0.434 200 W N 4.624 125.994 121.300 0.115 0.000 2.469 200 W HA 0.497 5.148 4.660 -0.015 0.000 0.320 200 W C -0.420 176.143 176.519 0.072 0.000 1.086 200 W CA -0.189 57.197 57.345 0.069 0.000 1.211 200 W CB 2.434 31.898 29.460 0.006 0.000 1.298 200 W HN 0.402 nan 8.180 nan 0.000 0.525 201 T N 1.069 115.766 114.554 0.238 0.000 2.896 201 T HA 0.053 4.387 4.350 -0.027 0.000 0.297 201 T C 0.482 175.265 174.700 0.138 0.000 1.108 201 T CA -0.572 61.628 62.100 0.167 0.000 1.004 201 T CB 1.842 70.782 68.868 0.120 0.000 1.159 201 T HN 0.391 nan 8.240 nan 0.000 0.499 202 D N -0.571 119.891 120.400 0.104 0.000 2.340 202 D HA 0.232 4.856 4.640 -0.027 0.000 0.220 202 D C 1.524 177.858 176.300 0.055 0.000 1.039 202 D CA 0.557 54.603 54.000 0.076 0.000 0.866 202 D CB -0.334 40.500 40.800 0.057 0.000 0.913 202 D HN 0.962 nan 8.370 nan 0.000 0.523 203 G N -0.301 108.534 108.800 0.057 0.000 2.241 203 G HA2 -0.384 3.560 3.960 -0.027 0.000 0.244 203 G HA3 -0.384 3.560 3.960 -0.027 0.000 0.244 203 G C 1.064 175.983 174.900 0.031 0.000 0.998 203 G CA 0.708 45.833 45.100 0.041 0.000 0.621 203 G HN 0.505 nan 8.290 nan 0.000 0.519 204 S N -0.180 115.536 115.700 0.027 0.000 2.500 204 S HA 0.120 4.574 4.470 -0.027 0.000 0.210 204 S C 1.597 176.211 174.600 0.022 0.000 1.101 204 S CA 2.437 60.644 58.200 0.011 0.000 1.272 204 S CB -0.701 62.500 63.200 0.002 0.000 1.071 204 S HN 1.806 nan 8.310 nan 0.000 0.397 205 V N 1.404 121.339 119.914 0.035 0.000 2.530 205 V HA 0.486 4.590 4.120 -0.027 0.000 0.282 205 V C 0.232 176.363 176.094 0.062 0.000 1.048 205 V CA -0.735 61.592 62.300 0.045 0.000 0.997 205 V CB 0.448 32.302 31.823 0.052 0.000 0.987 205 V HN 0.465 nan 8.190 nan 0.000 0.477 206 T N 7.738 122.328 114.554 0.061 0.000 2.946 206 T HA 0.123 4.457 4.350 -0.027 0.000 0.311 206 T C -1.426 173.342 174.700 0.114 0.000 1.063 206 T CA 0.250 62.395 62.100 0.076 0.000 1.139 206 T CB 0.973 69.883 68.868 0.070 0.000 0.994 206 T HN 0.749 nan 8.240 nan 0.000 0.547 207 P HA -0.142 nan 4.420 nan 0.000 0.213 207 P C 1.888 179.391 177.300 0.339 0.000 1.176 207 P CA 0.434 63.659 63.100 0.208 0.000 0.919 207 P CB -0.002 31.776 31.700 0.131 0.000 0.791 208 L N 0.531 122.002 121.223 0.412 0.000 1.997 208 L HA -0.285 4.039 4.340 -0.027 0.000 0.227 208 L C 2.060 178.975 176.870 0.075 0.000 1.087 208 L CA 2.209 57.229 54.840 0.299 0.000 0.797 208 L CB -1.791 40.381 42.059 0.189 0.000 0.902 208 L HN 0.144 nan 8.230 nan 0.000 0.441 209 E N -0.704 119.547 120.200 0.085 0.000 2.169 209 E HA -0.298 4.036 4.350 -0.027 0.000 0.202 209 E C 2.031 178.662 176.600 0.051 0.000 1.016 209 E CA 1.459 57.890 56.400 0.050 0.000 0.817 209 E CB -0.270 29.463 29.700 0.056 0.000 0.736 209 E HN 0.669 nan 8.360 nan 0.000 0.462 210 A N 1.035 123.911 122.820 0.092 0.000 1.940 210 A HA -0.184 4.121 4.320 -0.027 0.000 0.219 210 A C 2.156 179.783 177.584 0.072 0.000 1.176 210 A CA 1.144 53.241 52.037 0.100 0.000 0.631 210 A CB -0.445 18.646 19.000 0.151 0.000 0.814 210 A HN 0.167 nan 8.150 nan 0.000 0.446 211 L N 0.558 121.803 121.223 0.037 0.000 2.056 211 L HA -0.145 4.179 4.340 -0.027 0.000 0.207 211 L C 2.016 178.860 176.870 -0.043 0.000 1.078 211 L CA 1.950 56.774 54.840 -0.025 0.000 0.749 211 L CB -0.923 41.019 42.059 -0.194 0.000 0.901 211 L HN 0.502 nan 8.230 nan 0.000 0.433 212 N N -1.027 117.643 118.700 -0.051 0.000 2.011 212 N HA -0.325 4.399 4.740 -0.027 0.000 0.199 212 N C 1.795 177.296 175.510 -0.015 0.000 1.047 212 N CA 1.657 54.682 53.050 -0.043 0.000 0.863 212 N CB -0.254 38.218 38.487 -0.026 0.000 1.056 212 N HN 0.397 nan 8.380 nan 0.000 0.427 213 Q N 0.410 120.215 119.800 0.010 0.000 2.152 213 Q HA -0.150 4.174 4.340 -0.027 0.000 0.206 213 Q C 2.099 178.120 176.000 0.036 0.000 0.985 213 Q CA 1.774 57.592 55.803 0.026 0.000 0.863 213 Q CB -0.134 28.629 28.738 0.040 0.000 0.904 213 Q HN 0.435 nan 8.270 nan 0.000 0.422 214 A N -0.239 122.601 122.820 0.034 0.000 1.883 214 A HA -0.195 4.109 4.320 -0.027 0.000 0.217 214 A C 2.217 179.819 177.584 0.030 0.000 1.186 214 A CA 1.895 53.957 52.037 0.041 0.000 0.624 214 A CB -1.163 17.863 19.000 0.042 0.000 0.822 214 A HN 0.390 nan 8.150 nan 0.000 0.444 215 V N -1.660 118.253 119.914 -0.001 0.000 2.295 215 V HA -0.218 3.886 4.120 -0.027 0.000 0.246 215 V C 2.305 178.402 176.094 0.006 0.000 1.049 215 V CA 2.608 64.898 62.300 -0.016 0.000 1.024 215 V CB -1.159 30.625 31.823 -0.064 0.000 0.648 215 V HN 0.505 nan 8.190 nan 0.000 0.447 216 E N 1.372 121.575 120.200 0.005 0.000 2.049 216 E HA -0.210 4.124 4.350 -0.027 0.000 0.198 216 E C 1.941 178.571 176.600 0.051 0.000 1.007 216 E CA 2.415 58.823 56.400 0.012 0.000 0.809 216 E CB -0.733 28.970 29.700 0.004 0.000 0.749 216 E HN 0.701 nan 8.360 nan 0.000 0.450 217 I N 0.051 120.674 120.570 0.087 0.000 2.248 217 I HA -0.265 3.889 4.170 -0.027 0.000 0.248 217 I C 2.320 178.614 176.117 0.295 0.000 1.107 217 I CA 0.844 62.250 61.300 0.177 0.000 1.373 217 I CB -0.333 37.789 38.000 0.203 0.000 1.055 217 I HN 0.219 nan 8.210 nan 0.000 0.418 218 L N 0.758 122.096 121.223 0.191 0.000 2.068 218 L HA -0.110 4.214 4.340 -0.027 0.000 0.204 218 L C 2.635 179.598 176.870 0.154 0.000 1.076 218 L CA 1.592 56.541 54.840 0.182 0.000 0.753 218 L CB -0.753 41.352 42.059 0.077 0.000 0.910 218 L HN 0.072 nan 8.230 nan 0.000 0.439 219 R N -0.027 120.518 120.500 0.075 0.000 2.096 219 R HA -0.252 4.072 4.340 -0.027 0.000 0.240 219 R C 2.191 178.505 176.300 0.023 0.000 1.139 219 R CA 2.176 58.292 56.100 0.027 0.000 0.952 219 R CB -0.369 29.927 30.300 -0.007 0.000 0.854 219 R HN 0.613 nan 8.270 nan 0.000 0.436 220 E N -1.057 119.154 120.200 0.018 0.000 2.358 220 E HA -0.150 4.185 4.350 -0.027 0.000 0.195 220 E C 1.375 177.938 176.600 -0.063 0.000 1.010 220 E CA 0.418 56.768 56.400 -0.084 0.000 0.856 220 E CB 0.088 29.725 29.700 -0.105 0.000 0.795 220 E HN 0.432 nan 8.360 nan 0.000 0.504 221 H N -0.363 118.832 119.070 0.208 0.000 2.551 221 H HA 0.096 4.637 4.556 -0.026 0.000 0.266 221 H C 1.389 176.983 175.328 0.442 0.000 0.964 221 H CA 0.550 56.887 56.048 0.482 0.000 1.180 221 H CB 0.528 30.478 29.762 0.314 0.000 1.408 221 H HN 0.226 nan 8.280 nan 0.000 0.563 222 L N -0.248 121.143 121.223 0.281 0.000 2.628 222 L HA 0.032 4.357 4.340 -0.027 0.000 0.229 222 L C 1.832 178.764 176.870 0.103 0.000 1.137 222 L CA 0.333 55.225 54.840 0.087 0.000 0.909 222 L CB 0.424 42.453 42.059 -0.050 0.000 1.137 222 L HN 0.056 nan 8.230 nan 0.000 0.470 223 T N -2.249 112.377 114.554 0.120 0.000 3.001 223 T HA 0.009 4.343 4.350 -0.027 0.000 0.251 223 T C 1.346 176.107 174.700 0.101 0.000 1.040 223 T CA 0.088 62.210 62.100 0.038 0.000 0.985 223 T CB 0.019 68.819 68.868 -0.114 0.000 1.011 223 T HN 0.187 nan 8.240 nan 0.000 0.509 224 Y N 0.541 121.010 120.300 0.281 0.000 2.680 224 Y HA 0.211 4.746 4.550 -0.026 0.000 0.303 224 Y C 0.266 176.221 175.900 0.093 0.000 1.166 224 Y CA 0.231 58.419 58.100 0.146 0.000 1.344 224 Y CB -0.379 38.134 38.460 0.088 0.000 1.002 224 Y HN 0.287 nan 8.280 nan 0.000 0.537 225 F N -0.960 119.073 119.950 0.138 0.000 2.883 225 F HA 0.222 4.732 4.527 -0.028 0.000 0.312 225 F C 1.255 177.083 175.800 0.047 0.000 1.246 225 F CA -0.682 57.370 58.000 0.088 0.000 1.238 225 F CB -0.269 38.776 39.000 0.074 0.000 1.195 225 F HN -0.040 nan 8.300 nan 0.000 0.526 226 S N -2.080 113.723 115.700 0.172 0.000 2.670 226 S HA 0.189 4.643 4.470 -0.027 0.000 0.241 226 S C 0.388 175.024 174.600 0.060 0.000 1.077 226 S CA -0.265 57.993 58.200 0.097 0.000 0.899 226 S CB 0.144 63.378 63.200 0.056 0.000 0.835 226 S HN 0.169 nan 8.310 nan 0.000 0.481 227 N N 3.875 122.605 118.700 0.050 0.000 2.462 227 N HA 0.499 5.223 4.740 -0.027 0.000 0.242 227 N C -2.641 172.884 175.510 0.025 0.000 1.010 227 N CA -0.608 52.461 53.050 0.031 0.000 0.939 227 N CB 1.031 39.532 38.487 0.025 0.000 1.127 227 N HN 0.370 nan 8.380 nan 0.000 0.509 228 P HA 0.246 nan 4.420 nan 0.000 0.274 228 P C -0.273 177.033 177.300 0.010 0.000 1.256 228 P CA -0.244 62.867 63.100 0.019 0.000 0.795 228 P CB 0.976 32.690 31.700 0.022 0.000 1.038 229 Q N 0.000 119.804 119.800 0.007 0.000 2.315 229 Q HA 0.000 4.324 4.340 -0.027 0.000 0.214 229 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 229 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481