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 2a6e_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N -1.626 119.593 121.223 -0.006 0.000 2.588 2 L HA 0.618 4.958 4.340 -0.000 0.000 0.194 2 L C 0.897 177.763 176.870 -0.006 0.000 1.070 2 L CA 0.757 55.594 54.840 -0.005 0.000 0.852 2 L CB -0.911 41.145 42.059 -0.005 0.000 1.199 2 L HN 0.615 nan 8.230 nan 0.000 0.486 3 D N 0.604 121.000 120.400 -0.008 0.000 2.296 3 D HA 0.046 4.686 4.640 -0.000 0.000 0.248 3 D C 2.060 178.353 176.300 -0.012 0.000 1.162 3 D CA 1.565 55.560 54.000 -0.009 0.000 0.956 3 D CB 0.019 40.814 40.800 -0.008 0.000 1.011 3 D HN 0.172 nan 8.370 nan 0.000 0.404 4 S N -0.597 115.094 115.700 -0.015 0.000 2.425 4 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 4 S C 1.688 176.274 174.600 -0.023 0.000 1.024 4 S CA 0.725 58.913 58.200 -0.020 0.000 0.951 4 S CB 0.036 63.222 63.200 -0.023 0.000 0.796 4 S HN 0.024 nan 8.310 nan 0.000 0.498 5 K N 1.268 121.656 120.400 -0.020 0.000 2.137 5 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 5 K C 1.820 178.411 176.600 -0.015 0.000 1.052 5 K CA 0.491 56.765 56.287 -0.020 0.000 0.961 5 K CB -0.352 32.137 32.500 -0.018 0.000 0.741 5 K HN 0.168 nan 8.250 nan 0.000 0.452 6 L N 1.296 122.513 121.223 -0.011 0.000 2.141 6 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 6 L C 0.708 177.574 176.870 -0.006 0.000 1.094 6 L CA 1.482 56.318 54.840 -0.007 0.000 0.763 6 L CB -0.354 41.702 42.059 -0.005 0.000 0.908 6 L HN -0.034 nan 8.230 nan 0.000 0.437 7 K N 1.298 121.692 120.400 -0.010 0.000 2.081 7 K HA 0.269 4.589 4.320 -0.000 0.000 0.230 7 K C -0.842 175.749 176.600 -0.014 0.000 1.199 7 K CA 0.325 56.606 56.287 -0.010 0.000 1.130 7 K CB -0.594 31.897 32.500 -0.014 0.000 1.386 7 K HN 0.298 nan 8.250 nan 0.000 0.280 8 A N 4.239 127.055 122.820 -0.006 0.000 2.413 8 A HA 0.547 4.867 4.320 -0.000 0.000 0.307 8 A C -2.629 174.962 177.584 0.012 0.000 1.087 8 A CA -1.722 50.312 52.037 -0.006 0.000 0.750 8 A CB 1.013 20.010 19.000 -0.006 0.000 1.296 8 A HN 0.367 nan 8.150 nan 0.000 0.423 9 P HA 0.099 nan 4.420 nan 0.000 0.253 9 P C -0.513 176.840 177.300 0.088 0.000 1.170 9 P CA 0.376 63.507 63.100 0.052 0.000 0.806 9 P CB 0.127 31.859 31.700 0.054 0.000 0.775 10 V N 6.289 126.250 119.914 0.078 0.000 2.381 10 V HA 0.009 4.129 4.120 -0.000 0.000 0.257 10 V C 0.423 176.597 176.094 0.134 0.000 1.057 10 V CA -0.071 62.281 62.300 0.086 0.000 1.013 10 V CB -1.095 30.752 31.823 0.041 0.000 1.069 10 V HN 0.389 nan 8.190 nan 0.000 0.484 11 F N 6.166 126.121 119.950 0.009 0.000 2.438 11 F HA 0.440 4.967 4.527 -0.000 0.000 0.360 11 F C 0.875 176.694 175.800 0.032 0.000 1.118 11 F CA -0.370 57.643 58.000 0.022 0.000 1.164 11 F CB 0.590 39.596 39.000 0.011 0.000 1.131 11 F HN 0.566 nan 8.300 nan 0.000 0.527 12 T N 3.792 118.097 114.554 -0.415 0.000 2.855 12 T HA 0.803 5.153 4.350 -0.000 0.000 0.281 12 T C -0.819 173.595 174.700 -0.476 0.000 1.007 12 T CA -0.781 61.126 62.100 -0.321 0.000 1.009 12 T CB 1.576 70.339 68.868 -0.175 0.000 0.983 12 T HN 0.324 nan 8.240 nan 0.000 0.455 13 V N 2.433 122.168 119.914 -0.299 0.000 2.823 13 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 13 V C -0.161 175.798 176.094 -0.226 0.000 1.072 13 V CA -1.148 61.007 62.300 -0.240 0.000 0.937 13 V CB 2.033 33.829 31.823 -0.044 0.000 1.013 13 V HN 0.933 nan 8.190 nan 0.000 0.430 14 R N 1.180 121.477 120.500 -0.338 0.000 2.539 14 R HA 0.591 4.931 4.340 -0.000 0.000 0.295 14 R C -1.155 174.872 176.300 -0.455 0.000 1.138 14 R CA -0.241 55.653 56.100 -0.345 0.000 0.936 14 R CB 1.955 32.038 30.300 -0.362 0.000 1.182 14 R HN 0.810 nan 8.270 nan 0.000 0.459 15 T N 2.078 116.448 114.554 -0.306 0.000 2.879 15 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 15 T C -1.238 173.350 174.700 -0.186 0.000 0.993 15 T CA -0.661 61.263 62.100 -0.294 0.000 0.975 15 T CB 1.177 69.948 68.868 -0.163 0.000 0.981 15 T HN 0.269 nan 8.240 nan 0.000 0.439 16 Q N 2.878 122.567 119.800 -0.184 0.000 2.333 16 Q HA 0.595 4.935 4.340 -0.000 0.000 0.265 16 Q C 0.811 176.789 176.000 -0.036 0.000 0.989 16 Q CA -0.091 55.659 55.803 -0.088 0.000 0.842 16 Q CB 1.195 29.892 28.738 -0.068 0.000 1.262 16 Q HN 1.232 nan 8.270 nan 0.000 0.451 17 G N 2.688 111.478 108.800 -0.015 0.000 2.645 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 17 G C 0.104 175.012 174.900 0.013 0.000 1.322 17 G CA 0.097 45.202 45.100 0.009 0.000 0.898 17 G HN 0.657 nan 8.290 nan 0.000 0.573 18 R N -0.086 120.433 120.500 0.032 0.000 2.362 18 R HA 0.308 4.648 4.340 -0.000 0.000 0.227 18 R C 1.888 178.225 176.300 0.063 0.000 0.905 18 R CA 0.724 56.851 56.100 0.044 0.000 1.067 18 R CB 0.464 30.790 30.300 0.043 0.000 1.078 18 R HN 0.483 nan 8.270 nan 0.000 0.516 19 E N 0.236 120.477 120.200 0.069 0.000 2.065 19 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 19 E C -0.386 176.257 176.600 0.071 0.000 0.960 19 E CA 0.763 57.225 56.400 0.103 0.000 0.824 19 E CB 0.249 30.027 29.700 0.130 0.000 0.793 19 E HN 0.186 nan 8.360 nan 0.000 0.459 20 Y N -0.632 119.542 120.300 -0.210 0.000 2.361 20 Y HA 0.559 5.109 4.550 -0.000 0.000 0.332 20 Y C -0.375 175.270 175.900 -0.424 0.000 1.101 20 Y CA -0.749 57.051 58.100 -0.501 0.000 1.137 20 Y CB 1.586 39.725 38.460 -0.535 0.000 1.207 20 Y HN 0.046 nan 8.280 nan 0.000 0.463 21 G N 5.668 114.142 108.800 -0.543 0.000 2.513 21 G HA2 0.216 4.176 3.960 -0.000 0.000 0.282 21 G HA3 0.216 4.176 3.960 -0.000 0.000 0.282 21 G C -1.827 172.197 174.900 -1.461 0.000 1.397 21 G CA -0.668 43.897 45.100 -0.891 0.000 1.291 21 G HN 0.617 nan 8.290 nan 0.000 0.596 22 E N 0.885 120.239 120.200 -1.409 0.000 2.277 22 E HA 0.566 4.916 4.350 -0.000 0.000 0.274 22 E C -1.131 174.766 176.600 -1.172 0.000 1.022 22 E CA -0.337 55.415 56.400 -1.080 0.000 0.853 22 E CB 1.830 31.108 29.700 -0.704 0.000 1.086 22 E HN 0.317 nan 8.360 nan 0.000 0.397 23 F N 0.717 120.551 119.950 -0.193 0.000 2.671 23 F HA 0.248 4.775 4.527 -0.000 0.000 0.332 23 F C -0.383 175.293 175.800 -0.207 0.000 1.189 23 F CA -0.884 56.959 58.000 -0.262 0.000 0.988 23 F CB 1.119 40.051 39.000 -0.112 0.000 1.258 23 F HN 0.047 nan 8.300 nan 0.000 0.471 24 V N 4.134 123.961 119.914 -0.145 0.000 2.630 24 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 24 V C -0.728 175.332 176.094 -0.058 0.000 1.046 24 V CA -0.897 61.363 62.300 -0.067 0.000 0.934 24 V CB 2.235 34.011 31.823 -0.079 0.000 1.003 24 V HN 0.647 nan 8.190 nan 0.000 0.451 25 L N 4.376 125.630 121.223 0.052 0.000 2.676 25 L HA 0.638 4.978 4.340 -0.000 0.000 0.262 25 L C -0.874 176.048 176.870 0.088 0.000 0.965 25 L CA 0.109 55.018 54.840 0.115 0.000 0.920 25 L CB 1.247 43.452 42.059 0.244 0.000 1.260 25 L HN 0.918 nan 8.230 nan 0.000 0.422 26 E N 4.109 124.347 120.200 0.063 0.000 2.430 26 E HA 0.645 4.995 4.350 -0.000 0.000 0.279 26 E C -3.166 173.453 176.600 0.032 0.000 1.003 26 E CA -2.096 54.331 56.400 0.046 0.000 0.801 26 E CB 1.769 31.492 29.700 0.039 0.000 1.313 26 E HN 0.196 nan 8.360 nan 0.000 0.459 27 P HA 0.471 nan 4.420 nan 0.000 0.276 27 P C -0.586 176.716 177.300 0.003 0.000 1.261 27 P CA -0.502 62.607 63.100 0.014 0.000 0.800 27 P CB 0.645 32.347 31.700 0.004 0.000 1.066 28 L N 0.021 121.247 121.223 0.006 0.000 2.376 28 L HA 0.379 4.719 4.340 -0.000 0.000 0.258 28 L C 0.884 177.738 176.870 -0.026 0.000 1.013 28 L CA -1.016 53.810 54.840 -0.023 0.000 0.822 28 L CB 2.044 44.133 42.059 0.050 0.000 1.388 28 L HN 0.340 nan 8.230 nan 0.000 0.413 29 E N 1.102 121.228 120.200 -0.123 0.000 4.428 29 E HA -0.008 4.342 4.350 -0.000 0.000 0.575 29 E C -0.105 176.559 176.600 0.106 0.000 0.701 29 E CA 0.106 56.474 56.400 -0.054 0.000 3.828 29 E CB 0.265 29.855 29.700 -0.184 0.000 2.242 29 E HN 0.397 nan 8.360 nan 0.000 0.355 30 R N -0.518 120.092 120.500 0.184 0.000 2.221 30 R HA 0.329 4.669 4.340 -0.000 0.000 0.327 30 R C 0.136 176.594 176.300 0.262 0.000 1.033 30 R CA 0.729 56.942 56.100 0.188 0.000 0.887 30 R CB 0.334 30.712 30.300 0.131 0.000 1.057 30 R HN 0.543 nan 8.270 nan 0.000 0.455 31 G N 3.825 112.730 108.800 0.174 0.000 2.338 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.296 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.296 31 G C -0.108 174.832 174.900 0.066 0.000 1.040 31 G CA 0.633 45.795 45.100 0.103 0.000 1.004 31 G HN 0.627 nan 8.290 nan 0.000 0.509 32 F N -0.281 119.675 119.950 0.010 0.000 2.653 32 F HA 0.280 4.807 4.527 -0.000 0.000 0.288 32 F C 2.575 178.359 175.800 -0.027 0.000 1.121 32 F CA 0.998 58.994 58.000 -0.006 0.000 1.384 32 F CB -0.105 38.894 39.000 -0.002 0.000 1.115 32 F HN 0.243 nan 8.300 nan 0.000 0.599 33 G N 0.105 109.002 108.800 0.162 0.000 2.469 33 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 33 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 33 G C 1.719 176.571 174.900 -0.081 0.000 1.136 33 G CA 1.510 46.649 45.100 0.066 0.000 0.759 33 G HN 0.227 nan 8.290 nan 0.000 0.562 34 V N 0.957 120.848 119.914 -0.039 0.000 2.323 34 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 34 V C 3.119 179.096 176.094 -0.195 0.000 1.041 34 V CA 2.241 64.484 62.300 -0.096 0.000 1.025 34 V CB -1.036 30.821 31.823 0.056 0.000 0.656 34 V HN 0.396 nan 8.190 nan 0.000 0.451 35 T N 0.587 115.036 114.554 -0.175 0.000 2.778 35 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 35 T C 1.743 176.341 174.700 -0.170 0.000 1.050 35 T CA 1.278 63.240 62.100 -0.230 0.000 1.137 35 T CB -0.146 68.434 68.868 -0.480 0.000 0.860 35 T HN 0.131 nan 8.240 nan 0.000 0.468 36 L N 0.262 121.396 121.223 -0.149 0.000 2.265 36 L HA 0.280 4.620 4.340 -0.000 0.000 0.195 36 L C 3.012 179.736 176.870 -0.245 0.000 1.083 36 L CA 1.568 56.335 54.840 -0.121 0.000 0.798 36 L CB -1.852 40.190 42.059 -0.027 0.000 0.989 36 L HN 0.335 nan 8.230 nan 0.000 0.472 37 G N 0.251 108.768 108.800 -0.472 0.000 2.476 37 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.218 37 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.218 37 G C 1.425 175.879 174.900 -0.744 0.000 1.164 37 G CA 1.349 45.952 45.100 -0.829 0.000 0.768 37 G HN 0.468 nan 8.290 nan 0.000 0.560 38 N N 0.605 118.891 118.700 -0.689 0.000 2.043 38 N HA -0.079 4.661 4.740 -0.000 0.000 0.193 38 N C -0.289 175.218 175.510 -0.005 0.000 1.037 38 N CA 1.316 54.321 53.050 -0.075 0.000 0.851 38 N CB -0.092 38.414 38.487 0.031 0.000 1.027 38 N HN 0.219 nan 8.380 nan 0.000 0.422 39 P HA -0.132 nan 4.420 nan 0.000 0.214 39 P C 1.272 178.564 177.300 -0.013 0.000 1.163 39 P CA 1.087 64.172 63.100 -0.024 0.000 0.883 39 P CB -0.016 31.661 31.700 -0.039 0.000 0.788 40 L N -0.823 120.381 121.223 -0.032 0.000 2.051 40 L HA -0.256 4.084 4.340 -0.000 0.000 0.214 40 L C 2.788 179.688 176.870 0.049 0.000 1.076 40 L CA 1.816 56.653 54.840 -0.006 0.000 0.758 40 L CB -0.761 41.289 42.059 -0.016 0.000 0.890 40 L HN -0.072 nan 8.230 nan 0.000 0.433 41 R N 0.462 121.019 120.500 0.095 0.000 2.070 41 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 41 R C 2.441 178.811 176.300 0.117 0.000 1.137 41 R CA 1.610 57.809 56.100 0.166 0.000 0.945 41 R CB -0.259 30.212 30.300 0.285 0.000 0.845 41 R HN 0.183 nan 8.270 nan 0.000 0.430 42 R N 0.048 120.603 120.500 0.092 0.000 2.139 42 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 42 R C 2.194 178.521 176.300 0.044 0.000 1.145 42 R CA 1.547 57.687 56.100 0.066 0.000 0.976 42 R CB -0.279 30.050 30.300 0.049 0.000 0.866 42 R HN 0.327 nan 8.270 nan 0.000 0.449 43 I N 0.673 121.258 120.570 0.025 0.000 2.235 43 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 43 I C 2.280 178.417 176.117 0.034 0.000 1.085 43 I CA 1.199 62.501 61.300 0.003 0.000 1.378 43 I CB -1.077 36.905 38.000 -0.031 0.000 1.076 43 I HN 0.161 nan 8.210 nan 0.000 0.415 44 L N 0.171 121.428 121.223 0.056 0.000 2.270 44 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 44 L C 2.396 179.324 176.870 0.097 0.000 1.107 44 L CA 1.208 56.097 54.840 0.083 0.000 0.772 44 L CB -0.428 41.701 42.059 0.117 0.000 0.902 44 L HN 0.251 nan 8.230 nan 0.000 0.439 45 L N -2.733 118.545 121.223 0.093 0.000 2.349 45 L HA 0.015 4.355 4.340 -0.000 0.000 0.200 45 L C 2.556 179.486 176.870 0.100 0.000 1.064 45 L CA 0.666 55.566 54.840 0.100 0.000 0.821 45 L CB -0.379 41.736 42.059 0.094 0.000 1.027 45 L HN 0.069 nan 8.230 nan 0.000 0.476 46 S N -0.328 115.422 115.700 0.082 0.000 2.356 46 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 46 S C 2.147 176.785 174.600 0.063 0.000 1.036 46 S CA 1.394 59.642 58.200 0.080 0.000 0.965 46 S CB -0.083 63.154 63.200 0.062 0.000 0.864 46 S HN 0.355 nan 8.310 nan 0.000 0.471 47 S N 1.761 117.484 115.700 0.039 0.000 2.355 47 S HA 0.123 4.593 4.470 -0.000 0.000 0.222 47 S C 0.910 175.528 174.600 0.030 0.000 1.031 47 S CA 0.539 58.752 58.200 0.020 0.000 0.993 47 S CB -0.659 62.535 63.200 -0.010 0.000 0.859 47 S HN 0.540 nan 8.310 nan 0.000 0.453 48 I N 4.238 124.834 120.570 0.044 0.000 2.742 48 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 48 I C -2.529 173.625 176.117 0.063 0.000 1.186 48 I CA -1.449 59.881 61.300 0.051 0.000 1.417 48 I CB 0.215 38.253 38.000 0.063 0.000 1.377 48 I HN 0.065 nan 8.210 nan 0.000 0.556 49 P HA 0.362 nan 4.420 nan 0.000 0.282 49 P C -0.040 177.317 177.300 0.094 0.000 1.249 49 P CA -0.213 62.910 63.100 0.038 0.000 0.806 49 P CB 1.528 33.227 31.700 -0.001 0.000 0.984 50 G N 0.300 109.201 108.800 0.168 0.000 2.896 50 G HA2 0.687 4.647 3.960 -0.000 0.000 0.247 50 G HA3 0.687 4.647 3.960 -0.000 0.000 0.247 50 G C -1.349 173.773 174.900 0.370 0.000 1.187 50 G CA -0.434 44.792 45.100 0.209 0.000 0.837 50 G HN 0.609 nan 8.290 nan 0.000 0.559 51 T N -2.964 111.735 114.554 0.242 0.000 2.909 51 T HA 0.858 5.208 4.350 -0.000 0.000 0.299 51 T C -0.673 174.000 174.700 -0.045 0.000 1.073 51 T CA 0.147 62.360 62.100 0.188 0.000 0.999 51 T CB 1.814 70.585 68.868 -0.162 0.000 1.098 51 T HN 2.163 nan 8.240 nan 0.000 0.477 52 A N 1.819 124.512 122.820 -0.211 0.000 2.594 52 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 52 A C -0.668 176.748 177.584 -0.280 0.000 1.061 52 A CA -0.876 50.949 52.037 -0.353 0.000 0.689 52 A CB 1.388 20.000 19.000 -0.647 0.000 1.280 52 A HN 1.118 nan 8.150 nan 0.000 0.406 53 V N 2.388 122.188 119.914 -0.189 0.000 2.458 53 V HA 0.145 4.265 4.120 -0.000 0.000 0.287 53 V C 1.193 177.198 176.094 -0.147 0.000 1.009 53 V CA 1.304 63.529 62.300 -0.124 0.000 1.091 53 V CB 0.273 32.051 31.823 -0.076 0.000 0.960 53 V HN 0.993 nan 8.190 nan 0.000 0.476 54 T N 2.177 116.655 114.554 -0.126 0.000 3.037 54 T HA 0.138 4.488 4.350 -0.000 0.000 0.252 54 T C 0.630 175.314 174.700 -0.027 0.000 1.073 54 T CA 0.390 62.383 62.100 -0.179 0.000 1.091 54 T CB 0.308 69.054 68.868 -0.204 0.000 0.935 54 T HN 0.566 nan 8.240 nan 0.000 0.488 55 S N -0.108 115.606 115.700 0.023 0.000 2.552 55 S HA 0.644 5.113 4.470 -0.000 0.000 0.272 55 S C -1.601 173.053 174.600 0.090 0.000 1.150 55 S CA -0.703 57.545 58.200 0.081 0.000 0.849 55 S CB 1.923 65.173 63.200 0.084 0.000 1.113 55 S HN 0.050 nan 8.310 nan 0.000 0.458 56 V N 2.459 122.445 119.914 0.121 0.000 3.049 56 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 56 V C -1.839 174.395 176.094 0.233 0.000 1.148 56 V CA -0.703 61.689 62.300 0.154 0.000 0.990 56 V CB 2.033 33.931 31.823 0.125 0.000 1.039 56 V HN 0.877 nan 8.190 nan 0.000 0.430 57 Y N 3.890 124.227 120.300 0.061 0.000 2.373 57 Y HA 0.607 5.157 4.550 -0.000 0.000 0.327 57 Y C -0.728 175.202 175.900 0.050 0.000 1.036 57 Y CA -1.022 57.107 58.100 0.049 0.000 1.265 57 Y CB 0.975 39.460 38.460 0.042 0.000 1.108 57 Y HN 0.477 nan 8.280 nan 0.000 0.471 58 I N 5.142 125.600 120.570 -0.187 0.000 2.474 58 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 58 I C 1.338 177.182 176.117 -0.455 0.000 1.048 58 I CA 0.026 61.204 61.300 -0.204 0.000 1.383 58 I CB 1.447 39.384 38.000 -0.106 0.000 1.412 58 I HN 0.680 nan 8.210 nan 0.000 0.531 59 E N 2.820 122.828 120.200 -0.319 0.000 2.051 59 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 59 E C 0.918 177.357 176.600 -0.268 0.000 0.991 59 E CA 1.449 57.640 56.400 -0.348 0.000 0.799 59 E CB 0.208 29.828 29.700 -0.133 0.000 0.748 59 E HN 0.575 nan 8.360 nan 0.000 0.449 60 D N 0.139 120.446 120.400 -0.155 0.000 2.348 60 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 60 D C 0.008 176.261 176.300 -0.079 0.000 0.998 60 D CA 0.020 53.963 54.000 -0.093 0.000 0.873 60 D CB 0.487 41.258 40.800 -0.050 0.000 0.925 60 D HN -0.160 nan 8.370 nan 0.000 0.524 61 V N 1.950 121.799 119.914 -0.108 0.000 2.583 61 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 61 V C 1.246 177.321 176.094 -0.032 0.000 1.051 61 V CA -0.280 61.993 62.300 -0.044 0.000 1.010 61 V CB 1.497 33.302 31.823 -0.030 0.000 0.988 61 V HN 0.039 nan 8.190 nan 0.000 0.478 62 L N 3.019 124.295 121.223 0.088 0.000 2.435 62 L HA 0.457 4.797 4.340 -0.000 0.000 0.195 62 L C 0.670 177.602 176.870 0.103 0.000 1.072 62 L CA 0.732 55.645 54.840 0.122 0.000 0.833 62 L CB -1.018 41.186 42.059 0.241 0.000 1.081 62 L HN 0.608 nan 8.230 nan 0.000 0.485 63 H N -0.414 118.678 119.070 0.037 0.000 2.615 63 H HA 0.387 4.943 4.556 -0.000 0.000 0.346 63 H C 0.652 176.010 175.328 0.050 0.000 1.200 63 H CA -0.743 55.330 56.048 0.042 0.000 1.264 63 H CB 0.977 30.772 29.762 0.056 0.000 1.699 63 H HN 0.077 nan 8.280 nan 0.000 0.567 64 E N 0.931 121.224 120.200 0.156 0.000 2.274 64 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 64 E C 0.315 177.031 176.600 0.193 0.000 0.996 64 E CA 0.581 57.036 56.400 0.091 0.000 0.840 64 E CB 0.126 29.806 29.700 -0.032 0.000 0.772 64 E HN 0.595 nan 8.360 nan 0.000 0.491 65 F N 1.171 121.165 119.950 0.074 0.000 2.701 65 F HA 0.124 4.651 4.527 -0.000 0.000 0.295 65 F C 0.555 176.362 175.800 0.012 0.000 1.165 65 F CA -0.857 57.162 58.000 0.033 0.000 1.399 65 F CB 0.566 39.577 39.000 0.019 0.000 0.996 65 F HN -0.115 nan 8.300 nan 0.000 0.513 66 S N -0.366 115.453 115.700 0.199 0.000 2.713 66 S HA 0.344 4.813 4.470 -0.000 0.000 0.283 66 S C 0.023 174.661 174.600 0.064 0.000 1.161 66 S CA -0.451 57.805 58.200 0.093 0.000 0.999 66 S CB 1.989 65.236 63.200 0.077 0.000 1.039 66 S HN 0.145 nan 8.310 nan 0.000 0.548 67 T N 0.962 115.532 114.554 0.027 0.000 2.861 67 T HA 0.631 4.981 4.350 -0.000 0.000 0.287 67 T C -0.998 173.708 174.700 0.009 0.000 1.003 67 T CA -0.690 61.419 62.100 0.016 0.000 0.977 67 T CB 0.104 68.971 68.868 -0.003 0.000 0.996 67 T HN 0.423 nan 8.240 nan 0.000 0.448 68 I N 6.253 126.829 120.570 0.010 0.000 2.336 68 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 68 I C -2.118 173.999 176.117 -0.001 0.000 0.991 68 I CA -2.579 58.723 61.300 0.002 0.000 1.227 68 I CB 1.713 39.713 38.000 0.001 0.000 1.366 68 I HN 0.449 nan 8.210 nan 0.000 0.466 69 P HA 0.039 nan 4.420 nan 0.000 0.268 69 P C 0.897 178.194 177.300 -0.004 0.000 1.208 69 P CA 0.614 63.711 63.100 -0.005 0.000 0.777 69 P CB 0.604 32.300 31.700 -0.007 0.000 0.875 70 G N 0.566 109.365 108.800 -0.002 0.000 2.196 70 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.268 70 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.268 70 G C -0.044 174.858 174.900 0.004 0.000 0.975 70 G CA 0.252 45.352 45.100 -0.001 0.000 0.648 70 G HN 0.516 nan 8.290 nan 0.000 0.538 71 V N 0.844 120.762 119.914 0.006 0.000 2.350 71 V HA 0.410 4.530 4.120 -0.000 0.000 0.285 71 V C 1.402 177.506 176.094 0.016 0.000 1.014 71 V CA 0.026 62.334 62.300 0.014 0.000 0.831 71 V CB 1.408 33.239 31.823 0.014 0.000 1.000 71 V HN 0.337 nan 8.190 nan 0.000 0.433 72 K N 3.028 123.441 120.400 0.021 0.000 2.001 72 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 72 K C 0.942 177.551 176.600 0.016 0.000 1.050 72 K CA 1.460 57.755 56.287 0.015 0.000 0.934 72 K CB 0.208 32.717 32.500 0.015 0.000 0.718 72 K HN 0.813 nan 8.250 nan 0.000 0.443 73 E N 1.848 122.065 120.200 0.028 0.000 2.418 73 E HA -0.059 4.291 4.350 -0.000 0.000 0.261 73 E C -0.298 176.322 176.600 0.034 0.000 1.070 73 E CA 0.137 56.556 56.400 0.033 0.000 0.931 73 E CB 0.357 30.089 29.700 0.053 0.000 0.954 73 E HN 0.313 nan 8.360 nan 0.000 0.439 74 D N 0.758 121.181 120.400 0.038 0.000 2.277 74 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 74 D C 1.208 177.549 176.300 0.068 0.000 1.032 74 D CA -0.723 53.304 54.000 0.046 0.000 0.947 74 D CB 1.909 42.734 40.800 0.042 0.000 1.159 74 D HN 0.064 nan 8.370 nan 0.000 0.460 75 V N 2.572 122.534 119.914 0.080 0.000 2.277 75 V HA -0.287 3.833 4.120 -0.000 0.000 0.253 75 V C 2.407 178.562 176.094 0.101 0.000 1.067 75 V CA 1.748 64.101 62.300 0.089 0.000 1.047 75 V CB -0.473 31.412 31.823 0.104 0.000 0.649 75 V HN 0.566 nan 8.190 nan 0.000 0.447 76 V N 0.298 120.295 119.914 0.137 0.000 2.490 76 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 76 V C 2.476 178.630 176.094 0.099 0.000 1.061 76 V CA 2.146 64.528 62.300 0.137 0.000 1.064 76 V CB -0.811 31.146 31.823 0.224 0.000 0.670 76 V HN 0.729 nan 8.190 nan 0.000 0.461 77 E N 1.149 121.400 120.200 0.086 0.000 2.107 77 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 77 E C 1.885 178.526 176.600 0.068 0.000 0.982 77 E CA 1.472 57.912 56.400 0.066 0.000 0.809 77 E CB -0.417 29.314 29.700 0.052 0.000 0.756 77 E HN 0.600 nan 8.360 nan 0.000 0.459 78 I N 1.450 122.064 120.570 0.074 0.000 2.233 78 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 78 I C 2.620 178.784 176.117 0.079 0.000 1.093 78 I CA 1.316 62.664 61.300 0.081 0.000 1.380 78 I CB -0.722 37.326 38.000 0.080 0.000 1.067 78 I HN 0.208 nan 8.210 nan 0.000 0.413 79 I N -0.652 119.963 120.570 0.075 0.000 2.423 79 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 79 I C 2.355 178.506 176.117 0.056 0.000 1.151 79 I CA 1.570 62.910 61.300 0.067 0.000 1.421 79 I CB -0.368 37.669 38.000 0.062 0.000 1.079 79 I HN 0.147 nan 8.210 nan 0.000 0.431 80 L N 1.397 122.654 121.223 0.057 0.000 2.131 80 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 80 L C 2.202 179.099 176.870 0.045 0.000 1.087 80 L CA 1.738 56.607 54.840 0.049 0.000 0.767 80 L CB -0.900 41.188 42.059 0.049 0.000 0.917 80 L HN 0.263 nan 8.230 nan 0.000 0.441 81 N N -1.258 117.476 118.700 0.056 0.000 2.309 81 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 81 N C 1.733 177.275 175.510 0.053 0.000 1.018 81 N CA 0.678 53.764 53.050 0.061 0.000 0.876 81 N CB -0.015 38.525 38.487 0.088 0.000 0.972 81 N HN 0.254 nan 8.380 nan 0.000 0.434 82 L N 0.289 121.543 121.223 0.052 0.000 2.156 82 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 82 L C 2.019 178.887 176.870 -0.004 0.000 1.095 82 L CA 0.829 55.688 54.840 0.031 0.000 0.770 82 L CB -0.239 41.846 42.059 0.044 0.000 0.914 82 L HN 0.119 nan 8.230 nan 0.000 0.439 83 K N 0.216 120.618 120.400 0.003 0.000 2.280 83 K HA -0.224 4.096 4.320 -0.000 0.000 0.202 83 K C 1.911 178.501 176.600 -0.016 0.000 1.047 83 K CA 1.221 57.500 56.287 -0.015 0.000 0.942 83 K CB 0.020 32.526 32.500 0.009 0.000 0.739 83 K HN 0.178 nan 8.250 nan 0.000 0.457 84 E N 1.020 121.220 120.200 -0.000 0.000 2.285 84 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 84 E C 0.035 176.630 176.600 -0.008 0.000 0.997 84 E CA 0.207 56.609 56.400 0.003 0.000 0.845 84 E CB 0.044 29.756 29.700 0.020 0.000 0.782 84 E HN -0.035 nan 8.360 nan 0.000 0.491 85 L N 1.288 122.498 121.223 -0.022 0.000 2.410 85 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 85 L C -0.672 176.157 176.870 -0.069 0.000 1.144 85 L CA 0.020 54.833 54.840 -0.045 0.000 0.863 85 L CB 1.319 43.333 42.059 -0.075 0.000 1.140 85 L HN 0.001 nan 8.230 nan 0.000 0.463 86 V N 7.211 127.087 119.914 -0.064 0.000 2.357 86 V HA 0.620 4.740 4.120 -0.000 0.000 0.284 86 V C -0.360 175.671 176.094 -0.105 0.000 1.018 86 V CA -0.360 61.894 62.300 -0.077 0.000 0.841 86 V CB 1.663 33.459 31.823 -0.045 0.000 0.991 86 V HN 0.655 nan 8.190 nan 0.000 0.437 87 V N 4.569 124.390 119.914 -0.156 0.000 3.096 87 V HA 0.791 4.911 4.120 -0.000 0.000 0.319 87 V C -0.256 175.659 176.094 -0.298 0.000 1.103 87 V CA -1.040 61.144 62.300 -0.195 0.000 1.016 87 V CB 2.022 33.727 31.823 -0.196 0.000 1.090 87 V HN 0.857 nan 8.190 nan 0.000 0.449 88 R N 1.275 121.594 120.500 -0.301 0.000 2.569 88 R HA 0.465 4.805 4.340 -0.000 0.000 0.293 88 R C -1.722 174.426 176.300 -0.254 0.000 1.186 88 R CA -0.282 55.606 56.100 -0.353 0.000 0.956 88 R CB 1.601 31.805 30.300 -0.160 0.000 1.196 88 R HN 0.848 nan 8.270 nan 0.000 0.444 89 F N 1.947 121.905 119.950 0.012 0.000 2.399 89 F HA 0.363 4.890 4.527 0.000 0.000 0.328 89 F C 1.301 177.107 175.800 0.010 0.000 1.084 89 F CA -1.133 56.873 58.000 0.009 0.000 1.053 89 F CB 0.721 39.726 39.000 0.008 0.000 1.209 89 F HN 0.304 nan 8.300 nan 0.000 0.502 90 L N 1.643 123.012 121.223 0.244 0.000 2.307 90 L HA 0.318 4.658 4.340 -0.000 0.000 0.211 90 L C -0.581 176.365 176.870 0.125 0.000 1.099 90 L CA 0.849 55.775 54.840 0.144 0.000 0.816 90 L CB -0.628 41.484 42.059 0.088 0.000 0.952 90 L HN 0.856 nan 8.230 nan 0.000 0.455 91 N N -3.534 115.233 118.700 0.112 0.000 2.494 91 N HA 0.434 5.174 4.740 -0.000 0.000 0.270 91 N C -2.490 173.012 175.510 -0.013 0.000 1.285 91 N CA -1.749 51.330 53.050 0.048 0.000 0.812 91 N CB 0.415 38.916 38.487 0.023 0.000 1.557 91 N HN -0.412 nan 8.380 nan 0.000 0.487 92 P HA -0.278 nan 4.420 nan 0.000 0.218 92 P C 0.934 178.165 177.300 -0.113 0.000 1.152 92 P CA 2.124 65.183 63.100 -0.068 0.000 0.857 92 P CB 0.005 31.682 31.700 -0.039 0.000 0.787 93 S N -1.353 114.297 115.700 -0.085 0.000 2.441 93 S HA -0.165 4.305 4.470 -0.000 0.000 0.242 93 S C 0.794 175.310 174.600 -0.139 0.000 1.018 93 S CA 1.035 59.182 58.200 -0.088 0.000 0.988 93 S CB -1.347 61.821 63.200 -0.054 0.000 0.778 93 S HN 0.102 nan 8.310 nan 0.000 0.498 94 L N 1.654 122.744 121.223 -0.221 0.000 2.314 94 L HA 0.426 4.766 4.340 -0.000 0.000 0.275 94 L C 0.942 177.445 176.870 -0.611 0.000 1.068 94 L CA -0.350 54.264 54.840 -0.375 0.000 0.894 94 L CB 1.028 42.840 42.059 -0.411 0.000 1.275 94 L HN -0.017 nan 8.230 nan 0.000 0.432 95 Q N 0.084 119.653 119.800 -0.385 0.000 2.287 95 Q HA 0.113 4.453 4.340 -0.000 0.000 0.201 95 Q C 0.733 176.569 176.000 -0.273 0.000 0.946 95 Q CA 0.560 56.164 55.803 -0.331 0.000 0.868 95 Q CB 0.531 29.162 28.738 -0.179 0.000 0.967 95 Q HN 0.510 nan 8.270 nan 0.000 0.516 96 T N 0.677 115.124 114.554 -0.180 0.000 2.930 96 T HA 0.540 4.890 4.350 -0.000 0.000 0.313 96 T C -1.448 173.219 174.700 -0.056 0.000 1.019 96 T CA -0.593 61.460 62.100 -0.078 0.000 1.004 96 T CB 0.634 69.480 68.868 -0.037 0.000 0.987 96 T HN -0.091 nan 8.240 nan 0.000 0.456 97 V N 5.396 125.306 119.914 -0.006 0.000 2.398 97 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 97 V C 0.532 176.655 176.094 0.047 0.000 1.026 97 V CA -0.684 61.633 62.300 0.029 0.000 0.868 97 V CB 1.868 33.745 31.823 0.090 0.000 0.982 97 V HN 0.949 nan 8.190 nan 0.000 0.443 98 T N 6.546 121.125 114.554 0.042 0.000 2.753 98 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 98 T C -0.328 174.422 174.700 0.082 0.000 0.981 98 T CA -0.206 61.928 62.100 0.057 0.000 0.956 98 T CB 0.627 69.527 68.868 0.053 0.000 0.936 98 T HN 0.262 nan 8.240 nan 0.000 0.463 99 L N 4.675 125.944 121.223 0.077 0.000 2.326 99 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 99 L C -0.493 176.606 176.870 0.383 0.000 1.092 99 L CA -0.105 54.818 54.840 0.138 0.000 0.810 99 L CB 0.684 42.647 42.059 -0.161 0.000 1.153 99 L HN 0.530 nan 8.230 nan 0.000 0.439 100 L N 5.182 126.659 121.223 0.423 0.000 2.334 100 L HA 0.683 5.023 4.340 -0.000 0.000 0.276 100 L C -0.761 176.177 176.870 0.113 0.000 1.014 100 L CA -0.548 54.467 54.840 0.290 0.000 0.815 100 L CB 1.775 43.922 42.059 0.146 0.000 1.268 100 L HN 0.431 nan 8.230 nan 0.000 0.428 101 L N 2.911 124.014 121.223 -0.199 0.000 2.565 101 L HA 0.494 4.834 4.340 -0.000 0.000 0.261 101 L C -1.518 175.175 176.870 -0.295 0.000 0.932 101 L CA -0.466 54.067 54.840 -0.512 0.000 0.878 101 L CB 2.271 43.448 42.059 -1.470 0.000 1.333 101 L HN 0.674 nan 8.230 nan 0.000 0.409 102 K N 3.784 124.060 120.400 -0.208 0.000 2.565 102 K HA 0.819 5.139 4.320 -0.000 0.000 0.249 102 K C -1.760 174.769 176.600 -0.117 0.000 0.958 102 K CA -0.312 55.897 56.287 -0.130 0.000 0.806 102 K CB 2.181 34.638 32.500 -0.072 0.000 1.194 102 K HN 0.673 nan 8.250 nan 0.000 0.434 103 A N 3.883 126.640 122.820 -0.105 0.000 2.449 103 A HA 0.636 4.956 4.320 -0.000 0.000 0.302 103 A C -1.395 176.154 177.584 -0.058 0.000 1.048 103 A CA -0.711 51.276 52.037 -0.083 0.000 0.708 103 A CB 1.437 20.377 19.000 -0.099 0.000 1.274 103 A HN 0.773 nan 8.150 nan 0.000 0.410 104 E N 0.173 120.347 120.200 -0.043 0.000 2.359 104 E HA 0.660 5.010 4.350 -0.000 0.000 0.266 104 E C 0.418 177.004 176.600 -0.024 0.000 0.920 104 E CA -0.215 56.166 56.400 -0.031 0.000 0.788 104 E CB 2.018 31.703 29.700 -0.025 0.000 1.279 104 E HN 1.788 nan 8.360 nan 0.000 0.438 105 G N 1.382 110.171 108.800 -0.018 0.000 2.641 105 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 105 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 105 G C -2.147 172.746 174.900 -0.010 0.000 1.315 105 G CA -0.761 44.331 45.100 -0.013 0.000 0.907 105 G HN 0.501 nan 8.290 nan 0.000 0.572 106 P HA 0.111 nan 4.420 nan 0.000 0.314 106 P C 0.172 177.471 177.300 -0.003 0.000 1.521 106 P CA 1.221 64.320 63.100 -0.002 0.000 0.754 106 P CB -0.299 31.400 31.700 -0.001 0.000 1.692 107 K N 0.605 120.999 120.400 -0.009 0.000 2.259 107 K HA 0.271 4.591 4.320 -0.000 0.000 0.249 107 K C -0.402 176.186 176.600 -0.020 0.000 0.942 107 K CA -0.733 55.545 56.287 -0.016 0.000 0.816 107 K CB 1.548 34.032 32.500 -0.027 0.000 1.155 107 K HN -0.065 nan 8.250 nan 0.000 0.428 108 E N 1.981 122.164 120.200 -0.027 0.000 2.259 108 E HA 0.153 4.503 4.350 -0.000 0.000 0.281 108 E C -0.779 175.742 176.600 -0.131 0.000 1.027 108 E CA -0.661 55.703 56.400 -0.061 0.000 0.838 108 E CB 1.671 31.340 29.700 -0.051 0.000 1.066 108 E HN 0.237 nan 8.360 nan 0.000 0.401 109 V N 4.073 123.883 119.914 -0.174 0.000 2.348 109 V HA 0.226 4.346 4.120 -0.000 0.000 0.270 109 V C 0.087 176.052 176.094 -0.216 0.000 1.037 109 V CA -0.493 61.711 62.300 -0.161 0.000 0.872 109 V CB 0.562 32.316 31.823 -0.115 0.000 1.002 109 V HN 0.568 nan 8.190 nan 0.000 0.464 110 K N 2.598 122.910 120.400 -0.146 0.000 2.258 110 K HA 0.749 5.069 4.320 -0.000 0.000 0.236 110 K C 1.241 177.865 176.600 0.040 0.000 1.008 110 K CA -0.182 56.051 56.287 -0.090 0.000 0.869 110 K CB 1.677 34.127 32.500 -0.083 0.000 1.171 110 K HN 0.537 nan 8.250 nan 0.000 0.447 111 A N 1.336 124.222 122.820 0.109 0.000 2.019 111 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 111 A C 1.791 179.520 177.584 0.243 0.000 1.164 111 A CA 1.453 53.636 52.037 0.244 0.000 0.644 111 A CB -0.641 18.436 19.000 0.129 0.000 0.805 111 A HN 0.782 nan 8.150 nan 0.000 0.449 112 R N -0.386 120.185 120.500 0.119 0.000 2.193 112 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 112 R C 0.201 176.558 176.300 0.094 0.000 1.110 112 R CA 1.493 57.649 56.100 0.094 0.000 0.988 112 R CB -0.679 29.649 30.300 0.047 0.000 0.871 112 R HN 0.299 nan 8.270 nan 0.000 0.458 113 D N 0.629 121.068 120.400 0.064 0.000 2.371 113 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 113 D C -0.068 176.197 176.300 -0.058 0.000 0.986 113 D CA 0.516 54.500 54.000 -0.026 0.000 0.899 113 D CB -0.194 40.540 40.800 -0.111 0.000 0.902 113 D HN 0.102 nan 8.370 nan 0.000 0.530 114 F N 1.089 121.040 119.950 0.001 0.000 2.484 114 F HA 0.075 4.602 4.527 -0.000 0.000 0.360 114 F C 0.641 176.449 175.800 0.013 0.000 1.101 114 F CA -1.147 56.859 58.000 0.010 0.000 1.251 114 F CB 0.482 39.491 39.000 0.015 0.000 1.132 114 F HN -0.203 nan 8.300 nan 0.000 0.570 115 L N 3.800 125.126 121.223 0.172 0.000 2.534 115 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 115 L C -2.541 174.409 176.870 0.134 0.000 1.178 115 L CA -1.828 53.081 54.840 0.115 0.000 0.907 115 L CB -1.148 40.960 42.059 0.081 0.000 1.164 115 L HN 0.291 nan 8.230 nan 0.000 0.482 116 P HA 0.127 nan 4.420 nan 0.000 0.265 116 P C -0.730 176.614 177.300 0.073 0.000 1.187 116 P CA -0.027 63.121 63.100 0.081 0.000 0.766 116 P CB 0.739 32.474 31.700 0.059 0.000 0.820 117 V N 2.592 122.547 119.914 0.069 0.000 2.495 117 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 117 V C 1.248 177.375 176.094 0.056 0.000 1.031 117 V CA -0.182 62.157 62.300 0.063 0.000 0.871 117 V CB 1.062 32.927 31.823 0.071 0.000 0.988 117 V HN 0.709 nan 8.190 nan 0.000 0.432 118 A N 3.295 126.143 122.820 0.047 0.000 1.873 118 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 118 A C 1.488 179.100 177.584 0.047 0.000 1.269 118 A CA 2.857 54.918 52.037 0.040 0.000 0.671 118 A CB -0.680 18.339 19.000 0.032 0.000 0.842 118 A HN 0.919 nan 8.150 nan 0.000 0.460 119 D N -1.777 118.656 120.400 0.055 0.000 2.339 119 D HA 0.302 4.942 4.640 -0.000 0.000 0.217 119 D C -0.271 176.094 176.300 0.108 0.000 1.050 119 D CA 0.073 54.115 54.000 0.071 0.000 0.856 119 D CB 0.353 41.191 40.800 0.064 0.000 0.922 119 D HN 0.197 nan 8.370 nan 0.000 0.518 120 V N 0.869 120.845 119.914 0.103 0.000 2.630 120 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 120 V C 0.022 176.149 176.094 0.056 0.000 1.046 120 V CA -0.847 61.522 62.300 0.116 0.000 0.934 120 V CB 2.131 34.038 31.823 0.139 0.000 1.003 120 V HN -0.021 nan 8.190 nan 0.000 0.451 121 E N 3.796 124.009 120.200 0.021 0.000 2.293 121 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 121 E C -1.760 174.821 176.600 -0.032 0.000 0.879 121 E CA -0.717 55.683 56.400 0.001 0.000 0.756 121 E CB 2.259 31.960 29.700 0.001 0.000 1.208 121 E HN 0.638 nan 8.360 nan 0.000 0.428 122 I N 4.865 125.423 120.570 -0.020 0.000 2.328 122 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 122 I C 1.475 177.580 176.117 -0.020 0.000 1.012 122 I CA -0.362 60.916 61.300 -0.035 0.000 1.195 122 I CB 1.118 39.104 38.000 -0.023 0.000 1.350 122 I HN 0.472 nan 8.210 nan 0.000 0.464 123 M N 3.148 122.729 119.600 -0.031 0.000 2.558 123 M HA 0.044 4.524 4.480 -0.000 0.000 0.255 123 M C 0.708 177.005 176.300 -0.005 0.000 1.113 123 M CA 0.776 56.067 55.300 -0.016 0.000 1.097 123 M CB -0.090 32.498 32.600 -0.022 0.000 1.426 123 M HN 0.518 nan 8.290 nan 0.000 0.488 124 N N 0.537 119.232 118.700 -0.010 0.000 3.025 124 N HA 0.177 4.917 4.740 -0.000 0.000 0.315 124 N C -2.130 173.391 175.510 0.018 0.000 1.511 124 N CA -1.418 51.634 53.050 0.004 0.000 1.097 124 N CB 0.570 39.054 38.487 -0.006 0.000 1.395 124 N HN 0.033 nan 8.380 nan 0.000 0.511 125 P HA -0.056 nan 4.420 nan 0.000 0.213 125 P C 0.947 178.269 177.300 0.037 0.000 1.170 125 P CA 0.876 63.998 63.100 0.036 0.000 0.893 125 P CB 0.443 32.162 31.700 0.031 0.000 0.784 126 D N -0.957 119.461 120.400 0.031 0.000 2.378 126 D HA -0.036 4.604 4.640 -0.000 0.000 0.227 126 D C 0.605 176.930 176.300 0.043 0.000 1.012 126 D CA 0.008 54.027 54.000 0.031 0.000 0.905 126 D CB -0.584 40.236 40.800 0.034 0.000 0.895 126 D HN -0.038 nan 8.370 nan 0.000 0.532 127 L N 1.280 122.532 121.223 0.049 0.000 2.529 127 L HA -0.024 4.316 4.340 -0.000 0.000 0.287 127 L C 0.015 176.933 176.870 0.081 0.000 1.241 127 L CA 0.357 55.241 54.840 0.072 0.000 0.857 127 L CB 0.511 42.607 42.059 0.061 0.000 1.113 127 L HN 0.015 nan 8.230 nan 0.000 0.504 128 H N 5.736 124.830 119.070 0.040 0.000 2.652 128 H HA 0.225 4.781 4.556 -0.000 0.000 0.298 128 H C 0.491 175.847 175.328 0.048 0.000 1.076 128 H CA -0.421 55.651 56.048 0.040 0.000 1.360 128 H CB 1.036 30.815 29.762 0.028 0.000 1.421 128 H HN 0.616 nan 8.280 nan 0.000 0.464 129 I N 2.667 123.261 120.570 0.040 0.000 2.512 129 I HA 0.199 4.369 4.170 -0.000 0.000 0.247 129 I C 1.119 177.345 176.117 0.182 0.000 1.094 129 I CA 0.558 61.928 61.300 0.117 0.000 1.427 129 I CB -0.836 37.209 38.000 0.075 0.000 1.149 129 I HN 0.490 nan 8.210 nan 0.000 0.438 130 A N 0.378 123.266 122.820 0.115 0.000 2.586 130 A HA 0.625 4.945 4.320 -0.000 0.000 0.290 130 A C -0.747 176.968 177.584 0.218 0.000 1.086 130 A CA -0.239 51.911 52.037 0.188 0.000 0.665 130 A CB 0.877 19.927 19.000 0.083 0.000 1.279 130 A HN 0.187 nan 8.150 nan 0.000 0.423 131 T N -0.411 114.263 114.554 0.200 0.000 2.842 131 T HA 0.581 4.931 4.350 -0.000 0.000 0.308 131 T C -0.843 173.895 174.700 0.064 0.000 1.041 131 T CA -0.366 61.822 62.100 0.147 0.000 0.964 131 T CB 0.599 69.548 68.868 0.135 0.000 0.972 131 T HN 0.675 nan 8.240 nan 0.000 0.460 132 L N 2.773 124.018 121.223 0.036 0.000 2.289 132 L HA 0.576 4.916 4.340 -0.000 0.000 0.285 132 L C 0.998 177.875 176.870 0.013 0.000 1.049 132 L CA -0.218 54.631 54.840 0.015 0.000 0.804 132 L CB 1.497 43.554 42.059 -0.002 0.000 1.195 132 L HN 0.775 nan 8.230 nan 0.000 0.428 133 E N 2.544 122.749 120.200 0.008 0.000 2.041 133 E HA 0.170 4.520 4.350 -0.000 0.000 0.202 133 E C -0.598 176.003 176.600 0.001 0.000 0.945 133 E CA 0.909 57.313 56.400 0.006 0.000 0.878 133 E CB 0.411 30.113 29.700 0.004 0.000 0.886 133 E HN 0.585 nan 8.360 nan 0.000 0.487 134 E N -1.641 118.558 120.200 -0.001 0.000 2.356 134 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 134 E C -0.085 176.512 176.600 -0.005 0.000 0.904 134 E CA -0.389 56.009 56.400 -0.003 0.000 0.757 134 E CB 1.361 31.060 29.700 -0.003 0.000 1.232 134 E HN 0.531 nan 8.360 nan 0.000 0.442 135 G N 1.521 110.317 108.800 -0.006 0.000 2.321 135 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.287 135 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.287 135 G C 0.497 175.391 174.900 -0.009 0.000 1.018 135 G CA 0.393 45.488 45.100 -0.008 0.000 0.855 135 G HN 0.676 nan 8.290 nan 0.000 0.507 136 G N -0.217 108.577 108.800 -0.010 0.000 2.393 136 G HA2 0.554 4.514 3.960 -0.000 0.000 0.311 136 G HA3 0.554 4.514 3.960 -0.000 0.000 0.311 136 G C 0.157 175.046 174.900 -0.017 0.000 1.067 136 G CA -0.722 44.371 45.100 -0.011 0.000 1.000 136 G HN 0.448 nan 8.290 nan 0.000 0.422 137 R N 2.527 123.016 120.500 -0.019 0.000 2.275 137 R HA 0.347 4.687 4.340 -0.000 0.000 0.326 137 R C -1.015 175.266 176.300 -0.031 0.000 0.973 137 R CA -0.638 55.447 56.100 -0.025 0.000 0.854 137 R CB 1.819 32.106 30.300 -0.022 0.000 1.156 137 R HN 0.496 nan 8.270 nan 0.000 0.487 138 L N 3.069 124.268 121.223 -0.039 0.000 2.372 138 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 138 L C -1.443 175.390 176.870 -0.061 0.000 0.989 138 L CA -0.635 54.177 54.840 -0.046 0.000 0.841 138 L CB 1.436 43.469 42.059 -0.043 0.000 1.225 138 L HN 0.383 nan 8.230 nan 0.000 0.414 139 N N 6.480 125.147 118.700 -0.055 0.000 2.531 139 N HA 0.595 5.335 4.740 -0.000 0.000 0.268 139 N C -1.055 174.438 175.510 -0.029 0.000 1.023 139 N CA -0.559 52.462 53.050 -0.048 0.000 0.896 139 N CB 1.336 39.804 38.487 -0.031 0.000 1.233 139 N HN 0.718 nan 8.380 nan 0.000 0.512 140 M N 1.137 120.728 119.600 -0.013 0.000 2.691 140 M HA 0.643 5.123 4.480 -0.000 0.000 0.293 140 M C -1.569 174.816 176.300 0.142 0.000 1.259 140 M CA -0.446 54.891 55.300 0.061 0.000 0.827 140 M CB 1.271 33.913 32.600 0.070 0.000 1.753 140 M HN 0.387 nan 8.290 nan 0.000 0.465 141 E N 1.866 122.197 120.200 0.218 0.000 2.279 141 E HA 0.576 4.926 4.350 -0.000 0.000 0.252 141 E C -0.838 175.899 176.600 0.227 0.000 0.894 141 E CA -1.059 55.483 56.400 0.237 0.000 0.785 141 E CB 1.743 31.567 29.700 0.207 0.000 1.237 141 E HN 0.638 nan 8.360 nan 0.000 0.418 142 V N 0.810 120.870 119.914 0.244 0.000 2.347 142 V HA 0.494 4.614 4.120 -0.000 0.000 0.280 142 V C 0.242 176.375 176.094 0.065 0.000 1.021 142 V CA -0.924 61.463 62.300 0.145 0.000 0.847 142 V CB 1.191 33.091 31.823 0.129 0.000 0.990 142 V HN 0.651 nan 8.190 nan 0.000 0.444 143 R N 3.025 123.557 120.500 0.054 0.000 2.679 143 R HA 0.714 5.054 4.340 -0.000 0.000 0.269 143 R C -1.052 175.255 176.300 0.012 0.000 1.076 143 R CA -0.202 55.917 56.100 0.033 0.000 1.160 143 R CB 1.494 31.812 30.300 0.029 0.000 1.054 143 R HN 0.751 nan 8.270 nan 0.000 0.507 144 V N 2.199 122.139 119.914 0.043 0.000 2.808 144 V HA 0.320 4.440 4.120 -0.000 0.000 0.308 144 V C -1.194 175.015 176.094 0.190 0.000 1.099 144 V CA -0.802 61.551 62.300 0.089 0.000 0.920 144 V CB 2.373 34.264 31.823 0.112 0.000 1.014 144 V HN 0.851 nan 8.190 nan 0.000 0.425 145 D N 1.096 121.665 120.400 0.282 0.000 2.610 145 D HA 0.696 5.336 4.640 -0.000 0.000 0.271 145 D C -0.829 175.882 176.300 0.683 0.000 1.174 145 D CA -0.866 53.361 54.000 0.378 0.000 0.949 145 D CB 1.769 42.751 40.800 0.303 0.000 1.430 145 D HN 0.653 nan 8.370 nan 0.000 0.467 146 R N 0.049 120.792 120.500 0.406 0.000 2.310 146 R HA 0.833 5.173 4.340 -0.000 0.000 0.324 146 R C -0.095 175.981 176.300 -0.373 0.000 0.955 146 R CA -0.895 55.368 56.100 0.272 0.000 0.830 146 R CB 1.613 32.063 30.300 0.250 0.000 1.154 146 R HN 0.419 nan 8.270 nan 0.000 0.458 147 G N 1.147 109.240 108.800 -1.179 0.000 2.846 147 G HA2 0.606 4.566 3.960 -0.000 0.000 0.299 147 G HA3 0.606 4.566 3.960 -0.000 0.000 0.299 147 G C -1.227 173.095 174.900 -0.963 0.000 1.242 147 G CA -0.351 43.798 45.100 -1.586 0.000 0.800 147 G HN 0.610 nan 8.290 nan 0.000 0.538 148 V N -2.767 116.785 119.914 -0.603 0.000 2.888 148 V HA 0.914 5.034 4.120 -0.000 0.000 0.309 148 V C 0.742 176.905 176.094 0.116 0.000 1.114 148 V CA 0.374 62.617 62.300 -0.095 0.000 0.940 148 V CB 0.781 32.566 31.823 -0.063 0.000 1.021 148 V HN 2.723 nan 8.190 nan 0.000 0.426 149 G N 2.350 111.282 108.800 0.219 0.000 2.562 149 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.250 149 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.250 149 G C -0.983 174.129 174.900 0.354 0.000 1.269 149 G CA 0.588 45.837 45.100 0.248 0.000 0.919 149 G HN 2.154 nan 8.290 nan 0.000 0.574 150 Y N 0.170 120.565 120.300 0.158 0.000 2.352 150 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 150 Y C 0.063 176.049 175.900 0.144 0.000 0.992 150 Y CA -0.713 57.463 58.100 0.126 0.000 1.100 150 Y CB 1.893 40.397 38.460 0.073 0.000 1.192 150 Y HN 0.730 nan 8.280 nan 0.000 0.458 151 V N 7.952 127.549 119.914 -0.528 0.000 2.398 151 V HA 0.358 4.478 4.120 -0.000 0.000 0.282 151 V C -2.515 173.276 176.094 -0.504 0.000 1.014 151 V CA -2.185 59.920 62.300 -0.325 0.000 0.838 151 V CB 1.158 32.994 31.823 0.022 0.000 1.018 151 V HN 0.718 nan 8.190 nan 0.000 0.432 152 P HA 0.053 nan 4.420 nan 0.000 0.265 152 P C 0.986 178.221 177.300 -0.108 0.000 1.187 152 P CA 0.385 63.329 63.100 -0.260 0.000 0.766 152 P CB 0.888 32.550 31.700 -0.064 0.000 0.820 153 A N 3.181 125.949 122.820 -0.087 0.000 2.076 153 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 153 A C 2.083 179.399 177.584 -0.448 0.000 1.160 153 A CA 1.786 53.701 52.037 -0.204 0.000 0.653 153 A CB -1.018 17.939 19.000 -0.072 0.000 0.801 153 A HN 0.649 nan 8.150 nan 0.000 0.455 154 E N -0.190 119.875 120.200 -0.225 0.000 2.107 154 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 154 E C 1.952 178.444 176.600 -0.180 0.000 0.982 154 E CA 1.098 57.389 56.400 -0.182 0.000 0.809 154 E CB -0.050 29.595 29.700 -0.091 0.000 0.756 154 E HN 0.605 nan 8.360 nan 0.000 0.459 155 K N -0.551 119.770 120.400 -0.132 0.000 2.026 155 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 155 K C 2.224 178.802 176.600 -0.038 0.000 1.048 155 K CA 1.944 58.198 56.287 -0.056 0.000 0.929 155 K CB -0.259 32.240 32.500 -0.001 0.000 0.713 155 K HN 0.456 nan 8.250 nan 0.000 0.439 156 H N -1.676 117.378 119.070 -0.027 0.000 2.370 156 H HA 0.201 4.757 4.556 -0.000 0.000 0.304 156 H C 0.827 176.147 175.328 -0.013 0.000 1.055 156 H CA 0.519 56.560 56.048 -0.011 0.000 1.373 156 H CB -0.468 29.297 29.762 0.004 0.000 1.423 156 H HN 0.172 nan 8.280 nan 0.000 0.533 157 G N 2.502 110.971 108.800 -0.552 0.000 2.354 157 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.278 157 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.278 157 G C -0.319 174.587 174.900 0.011 0.000 0.953 157 G CA 0.285 45.239 45.100 -0.243 0.000 1.346 157 G HN 0.375 nan 8.290 nan 0.000 0.467 158 I N 1.729 122.410 120.570 0.185 0.000 2.575 158 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 158 I C 0.868 177.021 176.117 0.060 0.000 1.085 158 I CA 0.059 61.462 61.300 0.172 0.000 1.403 158 I CB 1.301 39.425 38.000 0.208 0.000 1.409 158 I HN 0.521 nan 8.210 nan 0.000 0.557 159 K N 5.211 125.626 120.400 0.025 0.000 2.842 159 K HA 0.317 4.637 4.320 -0.000 0.000 0.176 159 K C -0.508 176.066 176.600 -0.043 0.000 1.080 159 K CA -0.524 55.755 56.287 -0.014 0.000 0.954 159 K CB 0.951 33.441 32.500 -0.017 0.000 1.203 159 K HN 0.366 nan 8.250 nan 0.000 0.611 160 D N 1.112 121.473 120.400 -0.066 0.000 2.146 160 D HA -0.033 4.607 4.640 -0.000 0.000 0.209 160 D C 0.009 176.190 176.300 -0.198 0.000 0.973 160 D CA 0.798 54.732 54.000 -0.109 0.000 0.860 160 D CB 0.289 41.027 40.800 -0.104 0.000 1.015 160 D HN 0.206 nan 8.370 nan 0.000 0.465 161 R N -0.011 120.294 120.500 -0.324 0.000 2.599 161 R HA 0.247 4.587 4.340 -0.000 0.000 0.295 161 R C 0.666 176.812 176.300 -0.257 0.000 0.963 161 R CA -0.552 55.249 56.100 -0.498 0.000 0.883 161 R CB 1.803 31.251 30.300 -1.420 0.000 1.171 161 R HN -0.099 nan 8.270 nan 0.000 0.450 162 I N 2.405 122.902 120.570 -0.122 0.000 2.315 162 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 162 I C 0.187 176.340 176.117 0.061 0.000 1.125 162 I CA 1.972 63.261 61.300 -0.020 0.000 1.392 162 I CB -0.076 37.922 38.000 -0.003 0.000 1.065 162 I HN 0.699 nan 8.210 nan 0.000 0.424 163 N N 0.903 119.747 118.700 0.240 0.000 2.336 163 N HA 0.317 5.057 4.740 -0.000 0.000 0.189 163 N C 0.515 176.241 175.510 0.359 0.000 1.113 163 N CA 0.492 53.722 53.050 0.300 0.000 0.858 163 N CB -0.017 38.666 38.487 0.328 0.000 0.970 163 N HN 0.443 nan 8.380 nan 0.000 0.471 164 A N 1.210 124.265 122.820 0.390 0.000 2.346 164 A HA 0.527 4.847 4.320 -0.000 0.000 0.252 164 A C 0.162 177.833 177.584 0.146 0.000 1.089 164 A CA -0.370 51.882 52.037 0.359 0.000 0.797 164 A CB 0.024 19.132 19.000 0.180 0.000 1.047 164 A HN 0.365 nan 8.150 nan 0.000 0.494 165 I N -1.785 118.860 120.570 0.125 0.000 2.478 165 I HA 0.544 4.714 4.170 -0.000 0.000 0.287 165 I C -2.963 173.196 176.117 0.070 0.000 1.042 165 I CA -2.568 58.770 61.300 0.064 0.000 1.067 165 I CB 2.144 40.174 38.000 0.051 0.000 1.233 165 I HN 0.228 nan 8.210 nan 0.000 0.431 166 P HA 0.275 nan 4.420 nan 0.000 0.272 166 P C -0.649 176.710 177.300 0.100 0.000 1.223 166 P CA -0.219 62.951 63.100 0.117 0.000 0.784 166 P CB 1.119 32.807 31.700 -0.019 0.000 0.923 167 V N 0.474 120.488 119.914 0.167 0.000 3.001 167 V HA 0.354 4.474 4.120 -0.000 0.000 0.314 167 V C -0.088 176.080 176.094 0.122 0.000 1.099 167 V CA -0.918 61.438 62.300 0.094 0.000 0.989 167 V CB 1.831 33.678 31.823 0.039 0.000 1.040 167 V HN 0.420 nan 8.190 nan 0.000 0.434 168 D N 1.822 122.251 120.400 0.048 0.000 2.382 168 D HA 0.410 5.050 4.640 -0.000 0.000 0.245 168 D C 0.056 176.275 176.300 -0.134 0.000 1.120 168 D CA 0.212 54.198 54.000 -0.025 0.000 0.890 168 D CB 1.719 42.576 40.800 0.095 0.000 1.201 168 D HN 0.814 nan 8.370 nan 0.000 0.433 169 A N 1.638 124.262 122.820 -0.326 0.000 2.260 169 A HA 0.384 4.704 4.320 -0.000 0.000 0.312 169 A C 0.228 177.645 177.584 -0.278 0.000 1.321 169 A CA -0.763 50.995 52.037 -0.466 0.000 0.928 169 A CB 0.233 18.937 19.000 -0.493 0.000 1.158 169 A HN 0.378 nan 8.150 nan 0.000 0.542 170 V N 0.627 120.398 119.914 -0.238 0.000 2.180 170 V HA 0.373 4.493 4.120 -0.000 0.000 0.265 170 V C -0.086 175.958 176.094 -0.083 0.000 1.214 170 V CA -0.152 62.144 62.300 -0.007 0.000 1.130 170 V CB -1.101 30.741 31.823 0.031 0.000 1.266 170 V HN 0.636 nan 8.190 nan 0.000 0.473 171 F N 1.337 121.334 119.950 0.078 0.000 2.816 171 F HA 0.271 4.798 4.527 -0.000 0.000 0.302 171 F C 1.532 177.366 175.800 0.056 0.000 1.178 171 F CA 0.460 58.491 58.000 0.050 0.000 1.421 171 F CB 0.087 39.113 39.000 0.042 0.000 1.114 171 F HN 0.519 nan 8.300 nan 0.000 0.573 172 S N 0.147 115.987 115.700 0.234 0.000 2.433 172 S HA 0.330 4.800 4.470 -0.000 0.000 0.310 172 S C -1.824 172.853 174.600 0.129 0.000 1.097 172 S CA -1.516 56.792 58.200 0.180 0.000 1.103 172 S CB 1.230 64.527 63.200 0.161 0.000 0.992 172 S HN -0.161 nan 8.310 nan 0.000 0.469 173 P HA 0.040 nan 4.420 nan 0.000 0.234 173 P C -0.500 176.864 177.300 0.107 0.000 1.167 173 P CA 0.413 63.566 63.100 0.089 0.000 0.763 173 P CB 0.122 31.865 31.700 0.072 0.000 0.835 174 V N 0.990 120.978 119.914 0.122 0.000 2.498 174 V HA 0.134 4.254 4.120 -0.000 0.000 0.279 174 V C 1.539 177.713 176.094 0.134 0.000 1.048 174 V CA -0.107 62.281 62.300 0.147 0.000 0.967 174 V CB 1.446 33.359 31.823 0.149 0.000 0.988 174 V HN 0.024 nan 8.190 nan 0.000 0.473 175 R N 3.515 124.110 120.500 0.159 0.000 2.062 175 R HA 0.225 4.565 4.340 -0.000 0.000 0.218 175 R C 0.633 176.973 176.300 0.066 0.000 1.161 175 R CA 0.655 56.813 56.100 0.096 0.000 0.994 175 R CB 0.030 30.385 30.300 0.092 0.000 0.888 175 R HN 0.849 nan 8.270 nan 0.000 0.442 176 R N -0.255 120.330 120.500 0.141 0.000 2.680 176 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 176 R C -0.846 175.639 176.300 0.308 0.000 1.026 176 R CA -0.816 55.339 56.100 0.092 0.000 0.889 176 R CB 1.661 31.855 30.300 -0.175 0.000 1.241 176 R HN -0.104 nan 8.270 nan 0.000 0.463 177 V N -1.167 118.890 119.914 0.239 0.000 2.919 177 V HA 1.027 5.147 4.120 -0.000 0.000 0.316 177 V C -0.345 175.920 176.094 0.285 0.000 1.077 177 V CA -0.663 61.831 62.300 0.323 0.000 0.977 177 V CB 1.537 33.519 31.823 0.265 0.000 1.039 177 V HN 1.140 nan 8.190 nan 0.000 0.441 178 A N 3.100 126.131 122.820 0.352 0.000 2.512 178 A HA 0.814 5.134 4.320 -0.000 0.000 0.294 178 A C -1.236 176.519 177.584 0.286 0.000 1.054 178 A CA -0.458 51.721 52.037 0.237 0.000 0.756 178 A CB 1.279 20.455 19.000 0.293 0.000 1.293 178 A HN 1.976 nan 8.150 nan 0.000 0.395 179 F N 0.138 120.177 119.950 0.149 0.000 2.565 179 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 179 F C -0.580 175.281 175.800 0.101 0.000 1.091 179 F CA -0.711 57.368 58.000 0.131 0.000 0.915 179 F CB 1.609 40.683 39.000 0.123 0.000 1.208 179 F HN 0.570 nan 8.300 nan 0.000 0.453 180 Q N 2.074 122.061 119.800 0.312 0.000 2.345 180 Q HA 0.712 5.051 4.340 -0.000 0.000 0.268 180 Q C -1.558 174.604 176.000 0.269 0.000 1.054 180 Q CA -1.226 54.699 55.803 0.203 0.000 0.835 180 Q CB 3.041 31.849 28.738 0.117 0.000 1.339 180 Q HN 0.754 nan 8.270 nan 0.000 0.447 181 V N 2.850 122.895 119.914 0.219 0.000 2.266 181 V HA 0.180 4.300 4.120 -0.000 0.000 0.266 181 V C -0.377 175.788 176.094 0.119 0.000 1.036 181 V CA -0.632 61.778 62.300 0.184 0.000 0.828 181 V CB 0.727 32.676 31.823 0.209 0.000 1.081 181 V HN 0.730 nan 8.190 nan 0.000 0.449 182 E N 1.435 121.692 120.200 0.095 0.000 2.248 182 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 182 E C -1.029 175.608 176.600 0.061 0.000 1.008 182 E CA -0.934 55.507 56.400 0.068 0.000 0.856 182 E CB 1.266 30.999 29.700 0.055 0.000 1.120 182 E HN 0.414 nan 8.360 nan 0.000 0.397 183 D N 1.309 121.739 120.400 0.050 0.000 2.399 183 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 183 D C -0.411 175.911 176.300 0.036 0.000 1.133 183 D CA 0.299 54.325 54.000 0.044 0.000 0.890 183 D CB 1.369 42.191 40.800 0.037 0.000 1.201 183 D HN 0.460 nan 8.370 nan 0.000 0.432 184 T N 0.382 114.956 114.554 0.033 0.000 2.893 184 T HA 0.418 4.768 4.350 -0.000 0.000 0.293 184 T C -0.852 173.861 174.700 0.021 0.000 1.027 184 T CA -0.954 61.162 62.100 0.026 0.000 0.988 184 T CB 1.082 69.966 68.868 0.026 0.000 1.043 184 T HN 0.292 nan 8.240 nan 0.000 0.461 185 R N 4.325 124.835 120.500 0.016 0.000 2.215 185 R HA 0.536 4.876 4.340 -0.000 0.000 0.336 185 R C -0.995 175.312 176.300 0.011 0.000 0.996 185 R CA -0.647 55.461 56.100 0.014 0.000 0.847 185 R CB 0.580 30.887 30.300 0.012 0.000 1.127 185 R HN 0.662 nan 8.270 nan 0.000 0.465 186 L N 6.293 127.521 121.223 0.010 0.000 2.301 186 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 186 L C 0.921 177.794 176.870 0.005 0.000 1.022 186 L CA 0.224 55.068 54.840 0.006 0.000 0.854 186 L CB 1.134 43.196 42.059 0.005 0.000 1.226 186 L HN 0.942 nan 8.230 nan 0.000 0.429 187 G N 3.091 111.893 108.800 0.004 0.000 2.740 187 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.365 187 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.365 187 G C 0.787 175.690 174.900 0.004 0.000 1.135 187 G CA 1.321 46.423 45.100 0.004 0.000 0.948 187 G HN 0.776 nan 8.290 nan 0.000 0.629 188 Q N 1.171 120.973 119.800 0.004 0.000 1.891 188 Q HA -0.126 4.214 4.340 -0.000 0.000 0.214 188 Q C 1.696 177.700 176.000 0.006 0.000 0.995 188 Q CA 1.915 57.720 55.803 0.004 0.000 0.866 188 Q CB -0.117 28.623 28.738 0.003 0.000 0.931 188 Q HN 0.787 nan 8.270 nan 0.000 0.422 189 R N 0.266 120.770 120.500 0.007 0.000 2.428 189 R HA 0.222 4.562 4.340 -0.000 0.000 0.294 189 R C 0.739 177.046 176.300 0.012 0.000 1.000 189 R CA 0.350 56.456 56.100 0.010 0.000 0.960 189 R CB 1.200 31.506 30.300 0.010 0.000 1.076 189 R HN 0.213 nan 8.270 nan 0.000 0.475 190 T N -2.002 112.561 114.554 0.014 0.000 2.939 190 T HA -0.106 4.244 4.350 -0.000 0.000 0.254 190 T C 0.522 175.235 174.700 0.022 0.000 1.041 190 T CA 0.301 62.411 62.100 0.017 0.000 1.142 190 T CB -0.385 68.493 68.868 0.017 0.000 0.874 190 T HN 0.779 nan 8.240 nan 0.000 0.452 191 D N 2.549 122.964 120.400 0.025 0.000 2.402 191 D HA 0.212 4.852 4.640 -0.000 0.000 0.268 191 D C -0.368 175.953 176.300 0.035 0.000 1.294 191 D CA 0.194 54.214 54.000 0.032 0.000 0.945 191 D CB 0.352 41.172 40.800 0.034 0.000 1.112 191 D HN 0.380 nan 8.370 nan 0.000 0.517 192 L N 1.688 122.935 121.223 0.040 0.000 2.505 192 L HA 0.251 4.591 4.340 -0.000 0.000 0.259 192 L C -0.871 176.032 176.870 0.056 0.000 0.952 192 L CA -0.956 53.910 54.840 0.042 0.000 0.840 192 L CB 2.488 44.565 42.059 0.030 0.000 1.358 192 L HN 0.111 nan 8.230 nan 0.000 0.409 193 D N 2.353 122.794 120.400 0.068 0.000 2.198 193 D HA 0.346 4.986 4.640 -0.000 0.000 0.245 193 D C -0.656 175.690 176.300 0.077 0.000 1.079 193 D CA -0.151 53.901 54.000 0.086 0.000 0.854 193 D CB 1.657 42.530 40.800 0.121 0.000 1.148 193 D HN 0.154 nan 8.370 nan 0.000 0.456 194 K N 3.224 123.673 120.400 0.081 0.000 2.483 194 K HA 0.365 4.685 4.320 -0.000 0.000 0.256 194 K C -1.550 175.108 176.600 0.097 0.000 0.961 194 K CA -0.853 55.479 56.287 0.075 0.000 0.873 194 K CB 0.948 33.484 32.500 0.059 0.000 1.107 194 K HN 0.279 nan 8.250 nan 0.000 0.432 195 L N 3.555 124.839 121.223 0.101 0.000 2.282 195 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 195 L C -0.904 176.044 176.870 0.129 0.000 1.033 195 L CA 0.306 55.219 54.840 0.122 0.000 0.807 195 L CB 1.745 43.858 42.059 0.090 0.000 1.209 195 L HN 0.590 nan 8.230 nan 0.000 0.423 196 T N 6.009 120.660 114.554 0.161 0.000 2.937 196 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 196 T C -1.514 173.322 174.700 0.227 0.000 0.991 196 T CA -0.467 61.723 62.100 0.149 0.000 0.990 196 T CB 0.630 69.546 68.868 0.080 0.000 0.991 196 T HN 0.642 nan 8.240 nan 0.000 0.440 197 L N 5.193 126.574 121.223 0.264 0.000 2.362 197 L HA 0.774 5.114 4.340 -0.000 0.000 0.275 197 L C -0.741 176.304 176.870 0.293 0.000 0.998 197 L CA -0.436 54.610 54.840 0.343 0.000 0.820 197 L CB 1.504 43.786 42.059 0.372 0.000 1.270 197 L HN 0.597 nan 8.230 nan 0.000 0.415 198 R N 6.002 126.663 120.500 0.270 0.000 2.255 198 R HA 0.700 5.040 4.340 -0.000 0.000 0.326 198 R C -1.007 175.450 176.300 0.261 0.000 0.986 198 R CA -0.326 55.865 56.100 0.152 0.000 0.847 198 R CB 1.191 31.637 30.300 0.245 0.000 1.111 198 R HN 0.645 nan 8.270 nan 0.000 0.452 199 I N 1.984 122.630 120.570 0.127 0.000 2.465 199 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 199 I C -0.338 175.854 176.117 0.124 0.000 1.014 199 I CA -0.746 60.730 61.300 0.293 0.000 1.093 199 I CB 1.731 39.980 38.000 0.414 0.000 1.267 199 I HN 0.363 nan 8.210 nan 0.000 0.431 200 W N 4.069 125.470 121.300 0.168 0.000 2.606 200 W HA 0.536 5.196 4.660 -0.000 0.000 0.332 200 W C -0.481 176.095 176.519 0.094 0.000 1.052 200 W CA -0.457 56.946 57.345 0.096 0.000 1.223 200 W CB 2.551 31.997 29.460 -0.023 0.000 1.383 200 W HN 0.401 nan 8.180 nan 0.000 0.524 201 T N -1.665 113.054 114.554 0.274 0.000 2.952 201 T HA 0.083 4.433 4.350 -0.000 0.000 0.305 201 T C 0.400 175.185 174.700 0.142 0.000 1.064 201 T CA -0.699 61.512 62.100 0.184 0.000 1.008 201 T CB 1.897 70.852 68.868 0.145 0.000 1.078 201 T HN 0.396 nan 8.240 nan 0.000 0.459 202 D N 1.016 121.480 120.400 0.107 0.000 2.354 202 D HA 0.111 4.751 4.640 -0.000 0.000 0.216 202 D C 1.712 178.046 176.300 0.056 0.000 0.970 202 D CA 1.493 55.536 54.000 0.072 0.000 0.905 202 D CB -0.514 40.314 40.800 0.046 0.000 0.903 202 D HN 1.274 nan 8.370 nan 0.000 0.508 203 G N -0.797 108.039 108.800 0.060 0.000 2.307 203 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.210 203 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.210 203 G C 1.188 176.105 174.900 0.028 0.000 1.005 203 G CA 0.733 45.859 45.100 0.044 0.000 0.634 203 G HN 0.454 nan 8.290 nan 0.000 0.496 204 S N -0.025 115.684 115.700 0.016 0.000 2.369 204 S HA 0.016 4.486 4.470 -0.000 0.000 0.225 204 S C 1.623 176.229 174.600 0.010 0.000 1.043 204 S CA 3.347 61.543 58.200 -0.006 0.000 1.074 204 S CB -0.588 62.601 63.200 -0.019 0.000 0.962 204 S HN 1.947 nan 8.310 nan 0.000 0.433 205 V N -2.219 117.714 119.914 0.032 0.000 3.234 205 V HA 0.767 4.887 4.120 -0.000 0.000 0.317 205 V C 0.191 176.321 176.094 0.061 0.000 1.147 205 V CA -0.570 61.755 62.300 0.042 0.000 1.037 205 V CB 1.128 32.980 31.823 0.048 0.000 1.148 205 V HN 0.236 nan 8.190 nan 0.000 0.455 206 T N 0.290 114.885 114.554 0.068 0.000 2.952 206 T HA 0.562 4.912 4.350 -0.000 0.000 0.286 206 T C -2.028 172.750 174.700 0.130 0.000 1.024 206 T CA -1.432 60.721 62.100 0.089 0.000 1.029 206 T CB 1.730 70.646 68.868 0.079 0.000 1.094 206 T HN 0.719 nan 8.240 nan 0.000 0.515 207 P HA -0.083 nan 4.420 nan 0.000 0.214 207 P C 1.756 179.243 177.300 0.312 0.000 1.163 207 P CA 0.722 64.013 63.100 0.319 0.000 0.883 207 P CB 0.081 32.001 31.700 0.366 0.000 0.788 208 L N 0.015 121.439 121.223 0.336 0.000 1.971 208 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 208 L C 2.269 179.136 176.870 -0.006 0.000 1.072 208 L CA 2.165 57.069 54.840 0.107 0.000 0.758 208 L CB -1.855 40.310 42.059 0.176 0.000 0.889 208 L HN 0.133 nan 8.230 nan 0.000 0.433 209 E N -0.366 119.859 120.200 0.041 0.000 2.048 209 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 209 E C 2.190 178.791 176.600 0.001 0.000 1.021 209 E CA 1.585 57.995 56.400 0.017 0.000 0.825 209 E CB -0.209 29.512 29.700 0.035 0.000 0.756 209 E HN 0.532 nan 8.360 nan 0.000 0.454 210 A N 1.380 124.218 122.820 0.030 0.000 1.859 210 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 210 A C 2.240 179.815 177.584 -0.015 0.000 1.209 210 A CA 1.892 53.949 52.037 0.032 0.000 0.639 210 A CB -1.011 18.038 19.000 0.082 0.000 0.835 210 A HN 0.284 nan 8.150 nan 0.000 0.450 211 L N 0.828 122.009 121.223 -0.070 0.000 2.021 211 L HA -0.286 4.054 4.340 -0.000 0.000 0.215 211 L C 1.965 178.751 176.870 -0.141 0.000 1.074 211 L CA 2.702 57.446 54.840 -0.161 0.000 0.760 211 L CB -1.147 40.652 42.059 -0.432 0.000 0.889 211 L HN 0.572 nan 8.230 nan 0.000 0.433 212 N N -1.259 117.361 118.700 -0.133 0.000 2.043 212 N HA -0.275 4.465 4.740 -0.000 0.000 0.193 212 N C 1.856 177.320 175.510 -0.077 0.000 1.037 212 N CA 1.431 54.412 53.050 -0.115 0.000 0.851 212 N CB -0.210 38.224 38.487 -0.089 0.000 1.027 212 N HN 0.480 nan 8.380 nan 0.000 0.422 213 Q N 0.780 120.551 119.800 -0.048 0.000 2.077 213 Q HA -0.183 4.157 4.340 -0.000 0.000 0.206 213 Q C 2.136 178.116 176.000 -0.034 0.000 0.989 213 Q CA 2.030 57.816 55.803 -0.029 0.000 0.853 213 Q CB -0.211 28.523 28.738 -0.007 0.000 0.907 213 Q HN 0.406 nan 8.270 nan 0.000 0.418 214 A N -0.054 122.743 122.820 -0.037 0.000 1.849 214 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 214 A C 2.259 179.809 177.584 -0.056 0.000 1.202 214 A CA 2.390 54.403 52.037 -0.040 0.000 0.629 214 A CB -1.592 17.388 19.000 -0.032 0.000 0.834 214 A HN 0.473 nan 8.150 nan 0.000 0.447 215 V N -1.394 118.477 119.914 -0.071 0.000 2.380 215 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 215 V C 2.167 178.224 176.094 -0.062 0.000 1.063 215 V CA 2.975 65.230 62.300 -0.075 0.000 1.055 215 V CB -1.112 30.648 31.823 -0.105 0.000 0.657 215 V HN 0.654 nan 8.190 nan 0.000 0.455 216 E N 0.730 120.895 120.200 -0.058 0.000 2.051 216 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 216 E C 2.025 178.612 176.600 -0.022 0.000 0.991 216 E CA 2.137 58.510 56.400 -0.044 0.000 0.799 216 E CB -0.405 29.270 29.700 -0.041 0.000 0.748 216 E HN 0.731 nan 8.360 nan 0.000 0.449 217 I N 0.540 121.098 120.570 -0.019 0.000 2.264 217 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 217 I C 2.387 178.492 176.117 -0.020 0.000 1.111 217 I CA 0.619 61.921 61.300 0.003 0.000 1.382 217 I CB -0.322 37.638 38.000 -0.067 0.000 1.060 217 I HN 0.263 nan 8.210 nan 0.000 0.418 218 L N 1.016 122.198 121.223 -0.069 0.000 1.994 218 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 218 L C 2.686 179.561 176.870 0.009 0.000 1.071 218 L CA 1.794 56.601 54.840 -0.054 0.000 0.745 218 L CB -0.636 41.395 42.059 -0.047 0.000 0.892 218 L HN 0.058 nan 8.230 nan 0.000 0.431 219 R N -0.445 120.047 120.500 -0.013 0.000 2.094 219 R HA -0.261 4.079 4.340 -0.000 0.000 0.239 219 R C 2.321 178.586 176.300 -0.059 0.000 1.137 219 R CA 2.175 58.257 56.100 -0.030 0.000 0.943 219 R CB -0.372 29.901 30.300 -0.046 0.000 0.850 219 R HN 0.476 nan 8.270 nan 0.000 0.433 220 E N -1.083 119.088 120.200 -0.050 0.000 2.130 220 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 220 E C 1.798 178.264 176.600 -0.225 0.000 0.998 220 E CA 1.852 58.164 56.400 -0.147 0.000 0.806 220 E CB -0.025 29.645 29.700 -0.051 0.000 0.738 220 E HN 0.462 nan 8.360 nan 0.000 0.459 221 H N -0.901 118.081 119.070 -0.147 0.000 2.470 221 H HA 0.063 4.619 4.556 -0.000 0.000 0.289 221 H C 1.612 176.730 175.328 -0.350 0.000 1.033 221 H CA 0.866 56.867 56.048 -0.079 0.000 1.331 221 H CB 0.107 29.851 29.762 -0.030 0.000 1.414 221 H HN 0.136 nan 8.280 nan 0.000 0.545 222 L N 0.047 121.159 121.223 -0.186 0.000 2.376 222 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 222 L C 2.198 178.896 176.870 -0.286 0.000 1.133 222 L CA 1.439 56.125 54.840 -0.257 0.000 0.816 222 L CB -0.412 41.658 42.059 0.019 0.000 0.933 222 L HN 0.412 nan 8.230 nan 0.000 0.449 223 T N -4.712 109.669 114.554 -0.288 0.000 3.043 223 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 223 T C 1.537 176.100 174.700 -0.229 0.000 1.094 223 T CA 0.385 62.346 62.100 -0.231 0.000 1.127 223 T CB -0.382 68.313 68.868 -0.289 0.000 0.905 223 T HN 0.143 nan 8.240 nan 0.000 0.490 224 Y N 0.906 120.984 120.300 -0.371 0.000 2.680 224 Y HA 0.288 4.838 4.550 -0.000 0.000 0.303 224 Y C 0.901 176.690 175.900 -0.185 0.000 1.166 224 Y CA -0.915 56.994 58.100 -0.317 0.000 1.344 224 Y CB -1.032 37.180 38.460 -0.414 0.000 1.002 224 Y HN 0.399 nan 8.280 nan 0.000 0.537 225 F N -1.317 118.710 119.950 0.127 0.000 2.660 225 F HA 0.045 4.572 4.527 -0.000 0.000 0.297 225 F C 1.959 177.789 175.800 0.050 0.000 1.132 225 F CA -0.059 57.986 58.000 0.075 0.000 1.372 225 F CB -0.035 38.999 39.000 0.056 0.000 1.003 225 F HN 0.030 nan 8.300 nan 0.000 0.524 226 S N -0.023 115.796 115.700 0.198 0.000 2.317 226 S HA -0.048 4.422 4.470 -0.000 0.000 0.212 226 S C 0.734 175.391 174.600 0.095 0.000 1.030 226 S CA 0.346 58.616 58.200 0.118 0.000 0.970 226 S CB -0.481 62.759 63.200 0.066 0.000 0.928 226 S HN 0.210 nan 8.310 nan 0.000 0.451 227 N N 4.012 122.764 118.700 0.086 0.000 2.439 227 N HA 0.434 5.174 4.740 -0.000 0.000 0.243 227 N C -2.792 172.754 175.510 0.059 0.000 1.088 227 N CA -0.959 52.128 53.050 0.061 0.000 0.940 227 N CB 0.516 39.033 38.487 0.049 0.000 1.180 227 N HN 0.340 nan 8.380 nan 0.000 0.505 228 P HA 0.206 nan 4.420 nan 0.000 0.271 228 P C -0.275 177.042 177.300 0.029 0.000 1.244 228 P CA -0.049 63.075 63.100 0.039 0.000 0.793 228 P CB 0.728 32.446 31.700 0.029 0.000 0.984 229 Q N 0.000 119.813 119.800 0.022 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 229 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481