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 2a6h_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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 L N -1.279 119.942 121.223 -0.003 0.000 2.586 2 L HA 0.635 4.975 4.340 0.000 0.000 0.204 2 L C 0.898 177.765 176.870 -0.005 0.000 1.053 2 L CA 0.866 55.704 54.840 -0.004 0.000 0.856 2 L CB -0.734 41.323 42.059 -0.003 0.000 1.192 2 L HN 0.715 nan 8.230 nan 0.000 0.484 3 D N 0.311 120.707 120.400 -0.006 0.000 2.306 3 D HA 0.007 4.647 4.640 0.000 0.000 0.239 3 D C 1.869 178.163 176.300 -0.011 0.000 1.105 3 D CA 1.619 55.614 54.000 -0.008 0.000 0.950 3 D CB 0.222 41.017 40.800 -0.009 0.000 1.036 3 D HN 0.246 nan 8.370 nan 0.000 0.428 4 S N -0.810 114.883 115.700 -0.013 0.000 2.406 4 S HA -0.004 4.466 4.470 0.000 0.000 0.224 4 S C 1.748 176.339 174.600 -0.016 0.000 1.030 4 S CA 0.588 58.778 58.200 -0.017 0.000 0.958 4 S CB -0.077 63.111 63.200 -0.019 0.000 0.811 4 S HN 0.128 nan 8.310 nan 0.000 0.489 5 K N 0.889 121.283 120.400 -0.011 0.000 2.137 5 K HA 0.167 4.487 4.320 0.000 0.000 0.202 5 K C 1.900 178.497 176.600 -0.006 0.000 1.052 5 K CA 0.401 56.683 56.287 -0.009 0.000 0.961 5 K CB -0.198 32.298 32.500 -0.007 0.000 0.741 5 K HN 0.129 nan 8.250 nan 0.000 0.452 6 L N 1.794 123.014 121.223 -0.005 0.000 2.093 6 L HA -0.057 4.283 4.340 0.000 0.000 0.208 6 L C 0.686 177.556 176.870 -0.001 0.000 1.085 6 L CA 1.538 56.377 54.840 -0.001 0.000 0.755 6 L CB -0.383 41.675 42.059 -0.001 0.000 0.904 6 L HN -0.017 nan 8.230 nan 0.000 0.435 7 K N 0.827 121.224 120.400 -0.005 0.000 2.021 7 K HA 0.328 4.648 4.320 0.000 0.000 0.238 7 K C -0.752 175.844 176.600 -0.006 0.000 1.149 7 K CA 0.293 56.577 56.287 -0.006 0.000 1.105 7 K CB -0.402 32.090 32.500 -0.013 0.000 1.246 7 K HN 0.306 nan 8.250 nan 0.000 0.307 8 A N 4.423 127.245 122.820 0.003 0.000 2.469 8 A HA 0.525 4.845 4.320 0.000 0.000 0.299 8 A C -2.687 174.911 177.584 0.023 0.000 1.098 8 A CA -1.783 50.259 52.037 0.007 0.000 0.737 8 A CB 1.035 20.039 19.000 0.007 0.000 1.312 8 A HN 0.485 nan 8.150 nan 0.000 0.414 9 P HA 0.108 nan 4.420 nan 0.000 0.250 9 P C -0.515 176.841 177.300 0.094 0.000 1.161 9 P CA 0.354 63.489 63.100 0.060 0.000 0.863 9 P CB 0.059 31.790 31.700 0.052 0.000 0.827 10 V N 6.313 126.281 119.914 0.090 0.000 2.364 10 V HA -0.011 4.109 4.120 0.000 0.000 0.252 10 V C 0.470 176.659 176.094 0.158 0.000 1.075 10 V CA -0.063 62.295 62.300 0.096 0.000 1.033 10 V CB -1.146 30.706 31.823 0.050 0.000 1.116 10 V HN 0.375 nan 8.190 nan 0.000 0.488 11 F N 6.207 126.161 119.950 0.006 0.000 2.466 11 F HA 0.418 4.945 4.527 0.000 0.000 0.363 11 F C 0.846 176.661 175.800 0.025 0.000 1.109 11 F CA -0.545 57.463 58.000 0.014 0.000 1.161 11 F CB 0.520 39.519 39.000 -0.001 0.000 1.117 11 F HN 0.555 nan 8.300 nan 0.000 0.539 12 T N 3.870 118.207 114.554 -0.363 0.000 2.855 12 T HA 0.799 5.149 4.350 0.000 0.000 0.281 12 T C -0.869 173.547 174.700 -0.473 0.000 1.007 12 T CA -0.749 61.152 62.100 -0.331 0.000 1.009 12 T CB 1.538 70.310 68.868 -0.159 0.000 0.983 12 T HN 0.306 nan 8.240 nan 0.000 0.455 13 V N 2.897 122.602 119.914 -0.349 0.000 2.823 13 V HA 0.706 4.826 4.120 0.000 0.000 0.312 13 V C -0.364 175.594 176.094 -0.227 0.000 1.072 13 V CA -1.193 60.953 62.300 -0.256 0.000 0.937 13 V CB 2.141 33.892 31.823 -0.118 0.000 1.013 13 V HN 0.958 nan 8.190 nan 0.000 0.430 14 R N 1.287 121.592 120.500 -0.325 0.000 2.575 14 R HA 0.596 4.936 4.340 0.000 0.000 0.292 14 R C -0.993 175.046 176.300 -0.434 0.000 1.246 14 R CA -0.291 55.616 56.100 -0.321 0.000 0.973 14 R CB 1.945 32.051 30.300 -0.324 0.000 1.187 14 R HN 0.693 nan 8.270 nan 0.000 0.478 15 T N 1.976 116.367 114.554 -0.272 0.000 2.879 15 T HA 0.292 4.642 4.350 0.000 0.000 0.290 15 T C -1.236 173.388 174.700 -0.126 0.000 0.993 15 T CA -0.646 61.300 62.100 -0.256 0.000 0.975 15 T CB 1.088 69.881 68.868 -0.126 0.000 0.981 15 T HN 0.273 nan 8.240 nan 0.000 0.439 16 Q N 2.768 122.513 119.800 -0.092 0.000 2.333 16 Q HA 0.596 4.936 4.340 0.000 0.000 0.268 16 Q C 0.767 176.792 176.000 0.040 0.000 1.007 16 Q CA -0.100 55.704 55.803 0.001 0.000 0.810 16 Q CB 1.216 29.985 28.738 0.051 0.000 1.264 16 Q HN 1.206 nan 8.270 nan 0.000 0.452 17 G N 2.622 111.446 108.800 0.039 0.000 2.645 17 G HA2 -0.338 3.622 3.960 0.000 0.000 0.246 17 G HA3 -0.338 3.622 3.960 0.000 0.000 0.246 17 G C 0.132 175.067 174.900 0.058 0.000 1.322 17 G CA -0.039 45.094 45.100 0.056 0.000 0.898 17 G HN 0.645 nan 8.290 nan 0.000 0.573 18 R N -0.019 120.526 120.500 0.076 0.000 2.397 18 R HA 0.245 4.585 4.340 0.000 0.000 0.241 18 R C 1.737 178.104 176.300 0.111 0.000 0.914 18 R CA 0.656 56.804 56.100 0.081 0.000 1.071 18 R CB 0.450 30.793 30.300 0.073 0.000 1.116 18 R HN 0.470 nan 8.270 nan 0.000 0.524 19 E N 0.096 120.381 120.200 0.142 0.000 2.079 19 E HA 0.041 4.391 4.350 0.000 0.000 0.191 19 E C -0.319 176.413 176.600 0.220 0.000 0.961 19 E CA 0.789 57.324 56.400 0.224 0.000 0.823 19 E CB 0.182 30.047 29.700 0.275 0.000 0.789 19 E HN 0.183 nan 8.360 nan 0.000 0.459 20 Y N -0.484 119.769 120.300 -0.078 0.000 2.387 20 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 20 Y C -0.352 175.340 175.900 -0.346 0.000 1.067 20 Y CA -0.716 57.142 58.100 -0.404 0.000 1.114 20 Y CB 1.674 39.889 38.460 -0.409 0.000 1.208 20 Y HN 0.010 nan 8.280 nan 0.000 0.458 21 G N 5.616 113.874 108.800 -0.903 0.000 2.513 21 G HA2 0.246 4.206 3.960 0.000 0.000 0.282 21 G HA3 0.246 4.206 3.960 0.000 0.000 0.282 21 G C -1.852 171.984 174.900 -1.773 0.000 1.397 21 G CA -0.732 43.712 45.100 -1.094 0.000 1.291 21 G HN 0.644 nan 8.290 nan 0.000 0.596 22 E N 0.859 120.070 120.200 -1.648 0.000 2.313 22 E HA 0.582 4.932 4.350 0.000 0.000 0.272 22 E C -1.133 174.652 176.600 -1.357 0.000 1.038 22 E CA -0.342 55.301 56.400 -1.262 0.000 0.863 22 E CB 1.719 30.961 29.700 -0.764 0.000 1.060 22 E HN 0.314 nan 8.360 nan 0.000 0.402 23 F N 0.674 120.503 119.950 -0.201 0.000 2.617 23 F HA 0.263 4.790 4.527 0.000 0.000 0.325 23 F C -0.486 175.253 175.800 -0.101 0.000 1.179 23 F CA -0.920 56.965 58.000 -0.191 0.000 0.965 23 F CB 1.151 40.133 39.000 -0.030 0.000 1.232 23 F HN 0.066 nan 8.300 nan 0.000 0.461 24 V N 4.428 124.329 119.914 -0.022 0.000 2.667 24 V HA 0.684 4.804 4.120 0.000 0.000 0.308 24 V C -0.614 175.537 176.094 0.096 0.000 1.048 24 V CA -0.920 61.398 62.300 0.029 0.000 0.928 24 V CB 2.258 34.065 31.823 -0.028 0.000 1.004 24 V HN 0.690 nan 8.190 nan 0.000 0.444 25 L N 3.709 125.018 121.223 0.144 0.000 2.611 25 L HA 0.776 5.116 4.340 0.000 0.000 0.263 25 L C -1.049 175.888 176.870 0.112 0.000 0.969 25 L CA 0.056 55.007 54.840 0.186 0.000 0.894 25 L CB 1.425 43.657 42.059 0.289 0.000 1.229 25 L HN 0.855 nan 8.230 nan 0.000 0.416 26 E N 5.410 125.660 120.200 0.083 0.000 2.412 26 E HA 0.643 4.993 4.350 0.000 0.000 0.279 26 E C -3.124 173.499 176.600 0.038 0.000 0.984 26 E CA -1.941 54.491 56.400 0.053 0.000 0.788 26 E CB 2.882 32.607 29.700 0.042 0.000 1.277 26 E HN 0.356 nan 8.360 nan 0.000 0.455 27 P HA 0.499 nan 4.420 nan 0.000 0.278 27 P C -0.805 176.495 177.300 -0.000 0.000 1.258 27 P CA -0.473 62.632 63.100 0.008 0.000 0.811 27 P CB 0.731 32.427 31.700 -0.008 0.000 1.063 28 L N -0.139 121.077 121.223 -0.011 0.000 2.393 28 L HA 0.456 4.796 4.340 0.000 0.000 0.260 28 L C 0.809 177.602 176.870 -0.128 0.000 1.002 28 L CA -1.095 53.722 54.840 -0.038 0.000 0.818 28 L CB 1.585 43.680 42.059 0.060 0.000 1.369 28 L HN 0.276 nan 8.230 nan 0.000 0.412 29 E N 0.984 120.972 120.200 -0.352 0.000 4.521 29 E HA 0.015 4.365 4.350 0.000 0.000 0.562 29 E C -0.072 176.379 176.600 -0.248 0.000 1.127 29 E CA -0.035 56.110 56.400 -0.426 0.000 3.733 29 E CB 0.215 29.449 29.700 -0.777 0.000 1.950 29 E HN 0.389 nan 8.360 nan 0.000 0.434 30 R N -0.352 120.020 120.500 -0.214 0.000 2.234 30 R HA 0.306 4.646 4.340 0.000 0.000 0.324 30 R C 0.230 176.695 176.300 0.276 0.000 1.054 30 R CA 0.832 56.951 56.100 0.033 0.000 0.912 30 R CB 0.183 30.503 30.300 0.033 0.000 1.030 30 R HN 0.574 nan 8.270 nan 0.000 0.455 31 G N 4.019 112.957 108.800 0.230 0.000 2.338 31 G HA2 -0.281 3.679 3.960 0.000 0.000 0.296 31 G HA3 -0.281 3.679 3.960 0.000 0.000 0.296 31 G C -0.157 174.947 174.900 0.340 0.000 1.040 31 G CA 0.493 45.735 45.100 0.236 0.000 1.004 31 G HN 0.590 nan 8.290 nan 0.000 0.509 32 F N -0.059 119.884 119.950 -0.011 0.000 2.602 32 F HA 0.269 4.796 4.527 0.000 0.000 0.284 32 F C 2.618 178.382 175.800 -0.061 0.000 1.111 32 F CA 0.811 58.793 58.000 -0.030 0.000 1.405 32 F CB -0.597 38.389 39.000 -0.023 0.000 1.121 32 F HN 0.234 nan 8.300 nan 0.000 0.603 33 G N 0.267 109.145 108.800 0.131 0.000 2.469 33 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 33 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 33 G C 1.777 176.573 174.900 -0.173 0.000 1.136 33 G CA 1.573 46.674 45.100 0.002 0.000 0.759 33 G HN 0.238 nan 8.290 nan 0.000 0.562 34 V N 0.897 120.753 119.914 -0.098 0.000 2.307 34 V HA -0.154 3.966 4.120 0.000 0.000 0.245 34 V C 3.109 179.067 176.094 -0.227 0.000 1.045 34 V CA 2.272 64.481 62.300 -0.153 0.000 1.024 34 V CB -1.065 30.785 31.823 0.046 0.000 0.651 34 V HN 0.398 nan 8.190 nan 0.000 0.449 35 T N 0.444 114.886 114.554 -0.188 0.000 2.849 35 T HA -0.109 4.241 4.350 0.000 0.000 0.270 35 T C 1.723 176.280 174.700 -0.237 0.000 1.066 35 T CA 1.451 63.406 62.100 -0.243 0.000 1.130 35 T CB -0.183 68.421 68.868 -0.441 0.000 0.864 35 T HN 0.306 nan 8.240 nan 0.000 0.481 36 L N -0.063 121.012 121.223 -0.246 0.000 2.262 36 L HA 0.262 4.602 4.340 0.000 0.000 0.197 36 L C 3.093 179.787 176.870 -0.294 0.000 1.073 36 L CA 0.804 55.516 54.840 -0.214 0.000 0.800 36 L CB -1.094 40.878 42.059 -0.145 0.000 0.987 36 L HN 0.280 nan 8.230 nan 0.000 0.470 37 G N 0.215 108.693 108.800 -0.536 0.000 2.513 37 G HA2 -0.353 3.608 3.960 0.000 0.000 0.219 37 G HA3 -0.353 3.608 3.960 0.000 0.000 0.219 37 G C 1.293 175.833 174.900 -0.600 0.000 1.160 37 G CA 1.360 45.949 45.100 -0.851 0.000 0.767 37 G HN 0.382 nan 8.290 nan 0.000 0.571 38 N N 0.685 119.058 118.700 -0.544 0.000 2.025 38 N HA -0.093 4.647 4.740 0.000 0.000 0.194 38 N C -0.321 175.230 175.510 0.068 0.000 1.044 38 N CA 1.360 54.472 53.050 0.102 0.000 0.851 38 N CB -0.190 38.367 38.487 0.116 0.000 1.036 38 N HN 0.215 nan 8.380 nan 0.000 0.422 39 P HA -0.114 nan 4.420 nan 0.000 0.215 39 P C 1.361 178.662 177.300 0.003 0.000 1.157 39 P CA 1.038 64.135 63.100 -0.004 0.000 0.868 39 P CB -0.033 31.645 31.700 -0.037 0.000 0.788 40 L N -0.692 120.516 121.223 -0.024 0.000 2.043 40 L HA -0.224 4.116 4.340 0.000 0.000 0.212 40 L C 2.840 179.744 176.870 0.056 0.000 1.075 40 L CA 1.720 56.556 54.840 -0.008 0.000 0.752 40 L CB -0.809 41.236 42.059 -0.024 0.000 0.891 40 L HN -0.071 nan 8.230 nan 0.000 0.432 41 R N 0.601 121.172 120.500 0.118 0.000 2.070 41 R HA -0.173 4.167 4.340 0.000 0.000 0.233 41 R C 2.454 178.828 176.300 0.123 0.000 1.137 41 R CA 1.591 57.795 56.100 0.175 0.000 0.945 41 R CB -0.223 30.250 30.300 0.289 0.000 0.845 41 R HN 0.247 nan 8.270 nan 0.000 0.430 42 R N 0.076 120.640 120.500 0.107 0.000 2.127 42 R HA -0.106 4.234 4.340 0.000 0.000 0.238 42 R C 2.246 178.584 176.300 0.064 0.000 1.134 42 R CA 1.407 57.557 56.100 0.083 0.000 0.975 42 R CB -0.196 30.148 30.300 0.074 0.000 0.865 42 R HN 0.319 nan 8.270 nan 0.000 0.447 43 I N 0.613 121.209 120.570 0.042 0.000 2.206 43 I HA -0.187 3.983 4.170 0.000 0.000 0.239 43 I C 2.332 178.470 176.117 0.035 0.000 1.078 43 I CA 1.072 62.382 61.300 0.017 0.000 1.367 43 I CB -1.095 36.885 38.000 -0.033 0.000 1.078 43 I HN 0.163 nan 8.210 nan 0.000 0.413 44 L N 0.217 121.469 121.223 0.048 0.000 2.211 44 L HA -0.246 4.094 4.340 0.000 0.000 0.216 44 L C 2.408 179.328 176.870 0.085 0.000 1.092 44 L CA 1.360 56.241 54.840 0.068 0.000 0.767 44 L CB -0.211 41.907 42.059 0.098 0.000 0.894 44 L HN 0.253 nan 8.230 nan 0.000 0.437 45 L N -3.218 118.058 121.223 0.089 0.000 2.316 45 L HA 0.026 4.366 4.340 0.000 0.000 0.207 45 L C 2.314 179.244 176.870 0.100 0.000 1.070 45 L CA 0.323 55.222 54.840 0.099 0.000 0.820 45 L CB -0.114 42.004 42.059 0.099 0.000 0.992 45 L HN -0.000 nan 8.230 nan 0.000 0.466 46 S N -0.720 115.033 115.700 0.088 0.000 2.427 46 S HA -0.011 4.460 4.470 0.000 0.000 0.224 46 S C 2.127 176.772 174.600 0.074 0.000 1.047 46 S CA 0.817 59.073 58.200 0.093 0.000 0.953 46 S CB 0.331 63.583 63.200 0.088 0.000 0.824 46 S HN 0.245 nan 8.310 nan 0.000 0.502 47 S N 1.685 117.416 115.700 0.052 0.000 2.362 47 S HA 0.204 4.674 4.470 0.000 0.000 0.221 47 S C 0.845 175.453 174.600 0.014 0.000 1.032 47 S CA 0.370 58.588 58.200 0.030 0.000 0.973 47 S CB -0.323 62.881 63.200 0.006 0.000 0.849 47 S HN 0.387 nan 8.310 nan 0.000 0.465 48 I N 4.635 125.215 120.570 0.017 0.000 2.992 48 I HA 0.036 4.206 4.170 0.000 0.000 0.309 48 I C -2.327 173.793 176.117 0.004 0.000 1.170 48 I CA -1.541 59.763 61.300 0.007 0.000 1.862 48 I CB -0.612 37.401 38.000 0.022 0.000 1.579 48 I HN 0.094 nan 8.210 nan 0.000 0.885 49 P HA 0.082 nan 4.420 nan 0.000 0.271 49 P C 0.393 177.645 177.300 -0.079 0.000 1.228 49 P CA 0.049 63.106 63.100 -0.072 0.000 0.797 49 P CB 0.671 32.304 31.700 -0.113 0.000 0.914 50 G N -1.243 107.474 108.800 -0.138 0.000 2.772 50 G HA2 0.643 4.603 3.960 0.000 0.000 0.284 50 G HA3 0.643 4.603 3.960 0.000 0.000 0.284 50 G C -1.454 173.336 174.900 -0.183 0.000 1.217 50 G CA -0.164 44.875 45.100 -0.102 0.000 0.831 50 G HN 0.727 nan 8.290 nan 0.000 0.523 51 T N -2.747 111.783 114.554 -0.040 0.000 2.916 51 T HA 0.858 5.208 4.350 0.000 0.000 0.298 51 T C -0.618 174.197 174.700 0.192 0.000 1.031 51 T CA 0.248 62.329 62.100 -0.032 0.000 0.993 51 T CB 1.671 70.326 68.868 -0.355 0.000 1.045 51 T HN 2.127 nan 8.240 nan 0.000 0.454 52 A N 2.381 125.390 122.820 0.314 0.000 2.574 52 A HA 0.690 5.010 4.320 0.000 0.000 0.297 52 A C -0.555 177.042 177.584 0.022 0.000 1.062 52 A CA -0.880 51.189 52.037 0.053 0.000 0.686 52 A CB 1.600 20.423 19.000 -0.296 0.000 1.285 52 A HN 1.053 nan 8.150 nan 0.000 0.403 53 V N 2.193 122.081 119.914 -0.045 0.000 2.458 53 V HA 0.134 4.254 4.120 0.000 0.000 0.287 53 V C 1.112 177.162 176.094 -0.075 0.000 1.009 53 V CA 1.243 63.525 62.300 -0.030 0.000 1.091 53 V CB 0.385 32.192 31.823 -0.027 0.000 0.960 53 V HN 0.988 nan 8.190 nan 0.000 0.476 54 T N 2.581 117.107 114.554 -0.046 0.000 3.022 54 T HA 0.145 4.495 4.350 0.000 0.000 0.250 54 T C 0.578 175.268 174.700 -0.017 0.000 1.060 54 T CA 0.723 62.737 62.100 -0.143 0.000 1.013 54 T CB 0.264 69.039 68.868 -0.154 0.000 0.982 54 T HN 0.628 nan 8.240 nan 0.000 0.508 55 S N 0.187 115.920 115.700 0.055 0.000 2.558 55 S HA 0.601 5.071 4.470 0.000 0.000 0.277 55 S C -1.945 172.726 174.600 0.120 0.000 1.143 55 S CA -0.630 57.639 58.200 0.115 0.000 0.865 55 S CB 1.363 64.638 63.200 0.125 0.000 1.102 55 S HN -0.029 nan 8.310 nan 0.000 0.454 56 V N 3.593 123.594 119.914 0.146 0.000 2.925 56 V HA 0.646 4.766 4.120 0.000 0.000 0.311 56 V C -1.710 174.538 176.094 0.257 0.000 1.104 56 V CA -0.705 61.702 62.300 0.178 0.000 0.954 56 V CB 1.956 33.868 31.823 0.149 0.000 1.022 56 V HN 0.871 nan 8.190 nan 0.000 0.427 57 Y N 4.308 124.656 120.300 0.080 0.000 2.373 57 Y HA 0.587 5.137 4.550 0.000 0.000 0.327 57 Y C -0.722 175.210 175.900 0.055 0.000 1.036 57 Y CA -1.287 56.850 58.100 0.062 0.000 1.265 57 Y CB 0.877 39.370 38.460 0.055 0.000 1.108 57 Y HN 0.479 nan 8.280 nan 0.000 0.471 58 I N 5.176 125.653 120.570 -0.155 0.000 2.519 58 I HA 0.114 4.284 4.170 0.000 0.000 0.287 58 I C 1.229 177.009 176.117 -0.562 0.000 1.047 58 I CA 0.102 61.257 61.300 -0.241 0.000 1.381 58 I CB 1.427 39.362 38.000 -0.108 0.000 1.417 58 I HN 0.639 nan 8.210 nan 0.000 0.540 59 E N 3.372 123.291 120.200 -0.468 0.000 2.072 59 E HA -0.155 4.196 4.350 0.000 0.000 0.190 59 E C 1.037 177.441 176.600 -0.328 0.000 0.982 59 E CA 1.429 57.509 56.400 -0.533 0.000 0.803 59 E CB 0.104 29.632 29.700 -0.287 0.000 0.755 59 E HN 0.562 nan 8.360 nan 0.000 0.453 60 D N -0.191 120.092 120.400 -0.196 0.000 2.348 60 D HA 0.013 4.653 4.640 0.000 0.000 0.211 60 D C 0.021 176.258 176.300 -0.105 0.000 0.998 60 D CA 0.110 54.038 54.000 -0.120 0.000 0.873 60 D CB 0.595 41.346 40.800 -0.082 0.000 0.925 60 D HN -0.113 nan 8.370 nan 0.000 0.524 61 V N 1.620 121.463 119.914 -0.120 0.000 2.583 61 V HA 0.072 4.192 4.120 0.000 0.000 0.287 61 V C 0.906 176.972 176.094 -0.047 0.000 1.051 61 V CA -0.161 62.095 62.300 -0.073 0.000 1.010 61 V CB 1.470 33.269 31.823 -0.040 0.000 0.988 61 V HN 0.004 nan 8.190 nan 0.000 0.478 62 L N 3.579 124.751 121.223 -0.085 0.000 2.433 62 L HA 0.402 4.742 4.340 0.000 0.000 0.200 62 L C 0.777 177.651 176.870 0.007 0.000 1.059 62 L CA 0.841 55.622 54.840 -0.099 0.000 0.835 62 L CB -0.729 41.135 42.059 -0.326 0.000 1.076 62 L HN 0.570 nan 8.230 nan 0.000 0.481 63 H N 0.076 119.192 119.070 0.077 0.000 2.651 63 H HA 0.304 4.860 4.556 0.000 0.000 0.353 63 H C 0.409 175.798 175.328 0.101 0.000 1.178 63 H CA -0.750 55.345 56.048 0.077 0.000 1.224 63 H CB 1.452 31.259 29.762 0.075 0.000 1.702 63 H HN 0.068 nan 8.280 nan 0.000 0.550 64 E N 1.471 121.811 120.200 0.234 0.000 2.268 64 E HA -0.098 4.252 4.350 0.000 0.000 0.195 64 E C 0.307 177.104 176.600 0.327 0.000 0.995 64 E CA 0.611 57.130 56.400 0.198 0.000 0.836 64 E CB 0.119 29.886 29.700 0.110 0.000 0.763 64 E HN 0.530 nan 8.360 nan 0.000 0.491 65 F N 1.132 121.141 119.950 0.099 0.000 2.663 65 F HA 0.109 4.636 4.527 0.000 0.000 0.299 65 F C 0.474 176.313 175.800 0.065 0.000 1.143 65 F CA -0.857 57.185 58.000 0.071 0.000 1.387 65 F CB 0.565 39.604 39.000 0.064 0.000 1.019 65 F HN -0.123 nan 8.300 nan 0.000 0.523 66 S N -0.468 115.355 115.700 0.205 0.000 2.693 66 S HA 0.302 4.772 4.470 0.000 0.000 0.276 66 S C 0.028 174.651 174.600 0.037 0.000 1.192 66 S CA -0.488 57.768 58.200 0.092 0.000 0.994 66 S CB 1.912 65.149 63.200 0.060 0.000 1.012 66 S HN 0.101 nan 8.310 nan 0.000 0.550 67 T N 1.220 115.778 114.554 0.007 0.000 2.841 67 T HA 0.608 4.958 4.350 0.000 0.000 0.283 67 T C -0.751 173.944 174.700 -0.009 0.000 1.000 67 T CA -0.872 61.224 62.100 -0.008 0.000 0.977 67 T CB 0.041 68.894 68.868 -0.026 0.000 0.979 67 T HN 0.498 nan 8.240 nan 0.000 0.446 68 I N 3.919 124.483 120.570 -0.009 0.000 2.336 68 I HA 0.502 4.672 4.170 0.000 0.000 0.292 68 I C -2.513 173.595 176.117 -0.015 0.000 0.991 68 I CA -2.851 58.440 61.300 -0.015 0.000 1.227 68 I CB 1.122 39.112 38.000 -0.017 0.000 1.366 68 I HN 0.362 nan 8.210 nan 0.000 0.466 69 P HA 0.097 nan 4.420 nan 0.000 0.268 69 P C 0.999 178.290 177.300 -0.014 0.000 1.208 69 P CA 0.623 63.714 63.100 -0.016 0.000 0.777 69 P CB 0.707 32.396 31.700 -0.017 0.000 0.875 70 G N 0.576 109.369 108.800 -0.012 0.000 2.196 70 G HA2 -0.226 3.734 3.960 0.000 0.000 0.268 70 G HA3 -0.226 3.734 3.960 0.000 0.000 0.268 70 G C -0.043 174.853 174.900 -0.005 0.000 0.975 70 G CA 0.232 45.326 45.100 -0.009 0.000 0.648 70 G HN 0.525 nan 8.290 nan 0.000 0.538 71 V N 0.909 120.820 119.914 -0.005 0.000 2.326 71 V HA 0.377 4.497 4.120 0.000 0.000 0.281 71 V C 1.451 177.546 176.094 0.002 0.000 1.015 71 V CA -0.035 62.266 62.300 0.002 0.000 0.823 71 V CB 1.388 33.211 31.823 0.001 0.000 1.009 71 V HN 0.305 nan 8.190 nan 0.000 0.436 72 K N 2.305 122.708 120.400 0.006 0.000 2.001 72 K HA -0.123 4.197 4.320 0.000 0.000 0.214 72 K C 0.932 177.531 176.600 -0.002 0.000 1.050 72 K CA 1.351 57.638 56.287 -0.000 0.000 0.934 72 K CB 0.212 32.712 32.500 0.000 0.000 0.718 72 K HN 0.755 nan 8.250 nan 0.000 0.443 73 E N 1.763 121.969 120.200 0.009 0.000 2.418 73 E HA -0.037 4.313 4.350 0.000 0.000 0.261 73 E C -0.469 176.135 176.600 0.008 0.000 1.070 73 E CA 0.154 56.561 56.400 0.011 0.000 0.931 73 E CB 0.487 30.206 29.700 0.032 0.000 0.954 73 E HN 0.218 nan 8.360 nan 0.000 0.439 74 D N -0.171 120.231 120.400 0.003 0.000 2.332 74 D HA 0.114 4.754 4.640 0.000 0.000 0.252 74 D C 1.065 177.383 176.300 0.030 0.000 1.050 74 D CA -0.626 53.374 54.000 0.001 0.000 0.970 74 D CB 1.322 42.101 40.800 -0.034 0.000 1.141 74 D HN 0.054 nan 8.370 nan 0.000 0.485 75 V N 1.745 121.687 119.914 0.046 0.000 2.317 75 V HA -0.251 3.869 4.120 0.000 0.000 0.251 75 V C 2.169 178.321 176.094 0.096 0.000 1.065 75 V CA 1.699 64.044 62.300 0.075 0.000 1.049 75 V CB -0.502 31.380 31.823 0.099 0.000 0.651 75 V HN 0.568 nan 8.190 nan 0.000 0.450 76 V N 0.483 120.467 119.914 0.116 0.000 2.515 76 V HA -0.220 3.900 4.120 0.000 0.000 0.250 76 V C 2.516 178.664 176.094 0.090 0.000 1.058 76 V CA 2.069 64.450 62.300 0.135 0.000 1.064 76 V CB -0.749 31.192 31.823 0.198 0.000 0.675 76 V HN 0.744 nan 8.190 nan 0.000 0.461 77 E N 1.184 121.421 120.200 0.062 0.000 2.107 77 E HA -0.148 4.202 4.350 0.000 0.000 0.191 77 E C 1.871 178.506 176.600 0.058 0.000 0.982 77 E CA 1.556 57.986 56.400 0.049 0.000 0.809 77 E CB -0.468 29.250 29.700 0.029 0.000 0.756 77 E HN 0.586 nan 8.360 nan 0.000 0.459 78 I N 1.434 122.042 120.570 0.064 0.000 2.233 78 I HA -0.156 4.014 4.170 0.000 0.000 0.243 78 I C 2.616 178.781 176.117 0.079 0.000 1.093 78 I CA 1.344 62.689 61.300 0.075 0.000 1.380 78 I CB -0.652 37.392 38.000 0.075 0.000 1.067 78 I HN 0.217 nan 8.210 nan 0.000 0.413 79 I N -0.788 119.830 120.570 0.080 0.000 2.423 79 I HA -0.249 3.921 4.170 0.000 0.000 0.254 79 I C 2.397 178.551 176.117 0.062 0.000 1.151 79 I CA 1.478 62.824 61.300 0.077 0.000 1.421 79 I CB -0.349 37.701 38.000 0.084 0.000 1.079 79 I HN 0.166 nan 8.210 nan 0.000 0.431 80 L N 1.658 122.919 121.223 0.062 0.000 2.095 80 L HA -0.061 4.279 4.340 0.000 0.000 0.204 80 L C 2.206 179.104 176.870 0.047 0.000 1.080 80 L CA 1.813 56.684 54.840 0.052 0.000 0.759 80 L CB -1.037 41.054 42.059 0.054 0.000 0.914 80 L HN 0.295 nan 8.230 nan 0.000 0.439 81 N N -1.293 117.441 118.700 0.056 0.000 2.289 81 N HA -0.163 4.577 4.740 0.000 0.000 0.184 81 N C 1.846 177.388 175.510 0.054 0.000 1.016 81 N CA 0.739 53.825 53.050 0.060 0.000 0.872 81 N CB -0.060 38.475 38.487 0.079 0.000 0.973 81 N HN 0.308 nan 8.380 nan 0.000 0.433 82 L N 0.507 121.762 121.223 0.053 0.000 2.156 82 L HA -0.098 4.242 4.340 0.000 0.000 0.208 82 L C 1.992 178.866 176.870 0.008 0.000 1.095 82 L CA 0.936 55.797 54.840 0.035 0.000 0.770 82 L CB -0.153 41.934 42.059 0.046 0.000 0.914 82 L HN 0.156 nan 8.230 nan 0.000 0.439 83 K N -0.327 120.077 120.400 0.007 0.000 2.280 83 K HA -0.228 4.092 4.320 0.000 0.000 0.202 83 K C 1.832 178.431 176.600 -0.002 0.000 1.047 83 K CA 1.030 57.309 56.287 -0.014 0.000 0.942 83 K CB -0.009 32.488 32.500 -0.005 0.000 0.739 83 K HN 0.096 nan 8.250 nan 0.000 0.457 84 E N 0.934 121.143 120.200 0.014 0.000 2.358 84 E HA -0.053 4.297 4.350 0.000 0.000 0.195 84 E C -0.150 176.459 176.600 0.015 0.000 1.010 84 E CA 0.180 56.592 56.400 0.020 0.000 0.856 84 E CB 0.070 29.788 29.700 0.030 0.000 0.795 84 E HN -0.028 nan 8.360 nan 0.000 0.504 85 L N 1.001 122.227 121.223 0.005 0.000 2.410 85 L HA 0.181 4.521 4.340 0.000 0.000 0.273 85 L C -0.602 176.263 176.870 -0.009 0.000 1.144 85 L CA 0.006 54.842 54.840 -0.007 0.000 0.863 85 L CB 1.191 43.226 42.059 -0.040 0.000 1.140 85 L HN -0.081 nan 8.230 nan 0.000 0.463 86 V N 7.145 127.059 119.914 0.000 0.000 2.357 86 V HA 0.617 4.737 4.120 0.000 0.000 0.284 86 V C -0.333 175.764 176.094 0.004 0.000 1.018 86 V CA -0.391 61.911 62.300 0.003 0.000 0.841 86 V CB 1.655 33.488 31.823 0.017 0.000 0.991 86 V HN 0.631 nan 8.190 nan 0.000 0.437 87 V N 4.558 124.469 119.914 -0.005 0.000 3.177 87 V HA 0.810 4.930 4.120 0.000 0.000 0.319 87 V C -0.255 175.822 176.094 -0.029 0.000 1.125 87 V CA -1.059 61.262 62.300 0.036 0.000 1.029 87 V CB 1.960 33.878 31.823 0.159 0.000 1.119 87 V HN 0.874 nan 8.190 nan 0.000 0.452 88 R N 1.084 121.625 120.500 0.068 0.000 2.549 88 R HA 0.456 4.796 4.340 0.000 0.000 0.291 88 R C -2.235 174.216 176.300 0.253 0.000 1.164 88 R CA -0.297 55.812 56.100 0.015 0.000 0.973 88 R CB 1.429 31.747 30.300 0.032 0.000 1.210 88 R HN 0.698 nan 8.270 nan 0.000 0.422 89 F N 3.246 123.192 119.950 -0.008 0.000 2.403 89 F HA 0.332 4.859 4.527 0.000 0.000 0.326 89 F C 1.361 177.156 175.800 -0.008 0.000 1.081 89 F CA -1.444 56.550 58.000 -0.010 0.000 1.041 89 F CB 0.513 39.503 39.000 -0.016 0.000 1.234 89 F HN 0.416 nan 8.300 nan 0.000 0.503 90 L N 1.324 122.665 121.223 0.196 0.000 2.375 90 L HA 0.246 4.586 4.340 0.000 0.000 0.215 90 L C -0.203 176.714 176.870 0.077 0.000 1.108 90 L CA 0.973 55.873 54.840 0.099 0.000 0.830 90 L CB -0.612 41.488 42.059 0.068 0.000 0.959 90 L HN 0.794 nan 8.230 nan 0.000 0.457 91 N N -3.823 114.933 118.700 0.094 0.000 2.494 91 N HA 0.428 5.168 4.740 0.000 0.000 0.270 91 N C -2.497 173.054 175.510 0.068 0.000 1.285 91 N CA -1.825 51.261 53.050 0.059 0.000 0.812 91 N CB 0.624 39.133 38.487 0.037 0.000 1.557 91 N HN -0.393 nan 8.380 nan 0.000 0.487 92 P HA -0.215 nan 4.420 nan 0.000 0.219 92 P C 0.798 178.121 177.300 0.039 0.000 1.153 92 P CA 1.869 64.988 63.100 0.032 0.000 0.865 92 P CB 0.086 31.794 31.700 0.013 0.000 0.788 93 S N -1.159 114.559 115.700 0.030 0.000 2.441 93 S HA -0.154 4.317 4.470 0.000 0.000 0.242 93 S C 0.798 175.411 174.600 0.023 0.000 1.018 93 S CA 0.935 59.146 58.200 0.019 0.000 0.988 93 S CB -0.903 62.302 63.200 0.008 0.000 0.778 93 S HN 0.146 nan 8.310 nan 0.000 0.498 94 L N 1.667 122.925 121.223 0.059 0.000 2.353 94 L HA 0.347 4.687 4.340 0.000 0.000 0.269 94 L C 0.893 177.882 176.870 0.198 0.000 1.085 94 L CA -0.246 54.643 54.840 0.082 0.000 0.938 94 L CB 0.879 42.994 42.059 0.093 0.000 1.312 94 L HN -0.080 nan 8.230 nan 0.000 0.429 95 Q N 0.334 120.201 119.800 0.111 0.000 2.200 95 Q HA 0.084 4.424 4.340 0.000 0.000 0.197 95 Q C 0.836 176.923 176.000 0.146 0.000 0.953 95 Q CA 0.767 56.632 55.803 0.103 0.000 0.851 95 Q CB 0.665 29.426 28.738 0.039 0.000 0.938 95 Q HN 0.561 nan 8.270 nan 0.000 0.488 96 T N -0.328 114.286 114.554 0.101 0.000 2.930 96 T HA 0.578 4.928 4.350 0.000 0.000 0.313 96 T C -1.243 173.472 174.700 0.026 0.000 1.019 96 T CA -0.696 61.463 62.100 0.099 0.000 1.004 96 T CB 0.655 69.558 68.868 0.057 0.000 0.987 96 T HN -0.114 nan 8.240 nan 0.000 0.456 97 V N 5.177 125.092 119.914 0.002 0.000 2.370 97 V HA 0.461 4.581 4.120 0.000 0.000 0.283 97 V C 0.581 176.645 176.094 -0.049 0.000 1.023 97 V CA -0.686 61.514 62.300 -0.166 0.000 0.857 97 V CB 1.737 33.176 31.823 -0.639 0.000 0.985 97 V HN 0.993 nan 8.190 nan 0.000 0.443 98 T N 6.855 121.393 114.554 -0.027 0.000 2.738 98 T HA 0.363 4.713 4.350 0.000 0.000 0.298 98 T C -0.237 174.493 174.700 0.051 0.000 0.962 98 T CA -0.253 61.866 62.100 0.032 0.000 0.972 98 T CB 0.363 69.261 68.868 0.050 0.000 0.928 98 T HN 0.207 nan 8.240 nan 0.000 0.474 99 L N 5.062 126.328 121.223 0.072 0.000 2.326 99 L HA 0.526 4.866 4.340 0.000 0.000 0.278 99 L C -0.199 176.944 176.870 0.456 0.000 1.092 99 L CA -0.242 54.697 54.840 0.165 0.000 0.810 99 L CB 0.723 42.713 42.059 -0.115 0.000 1.153 99 L HN 0.587 nan 8.230 nan 0.000 0.439 100 L N 5.366 126.857 121.223 0.448 0.000 2.346 100 L HA 0.672 5.012 4.340 0.000 0.000 0.274 100 L C -0.543 176.274 176.870 -0.089 0.000 1.007 100 L CA -0.571 54.411 54.840 0.236 0.000 0.818 100 L CB 2.294 44.416 42.059 0.105 0.000 1.284 100 L HN 0.408 nan 8.230 nan 0.000 0.424 101 L N 2.965 123.930 121.223 -0.431 0.000 2.565 101 L HA 0.501 4.841 4.340 0.000 0.000 0.261 101 L C -1.525 175.111 176.870 -0.390 0.000 0.932 101 L CA -0.449 53.960 54.840 -0.718 0.000 0.878 101 L CB 2.404 43.391 42.059 -1.788 0.000 1.333 101 L HN 0.709 nan 8.230 nan 0.000 0.409 102 K N 3.876 124.117 120.400 -0.266 0.000 2.601 102 K HA 0.777 5.097 4.320 0.000 0.000 0.249 102 K C -1.801 174.716 176.600 -0.139 0.000 0.966 102 K CA -0.276 55.911 56.287 -0.167 0.000 0.827 102 K CB 2.093 34.526 32.500 -0.111 0.000 1.178 102 K HN 0.687 nan 8.250 nan 0.000 0.437 103 A N 3.795 126.542 122.820 -0.121 0.000 2.414 103 A HA 0.696 5.016 4.320 0.000 0.000 0.306 103 A C -1.403 176.142 177.584 -0.065 0.000 1.054 103 A CA -0.679 51.304 52.037 -0.090 0.000 0.724 103 A CB 1.546 20.489 19.000 -0.094 0.000 1.267 103 A HN 0.713 nan 8.150 nan 0.000 0.418 104 E N -0.055 120.115 120.200 -0.050 0.000 2.359 104 E HA 0.709 5.059 4.350 0.000 0.000 0.266 104 E C 0.517 177.100 176.600 -0.028 0.000 0.920 104 E CA 0.547 56.924 56.400 -0.038 0.000 0.788 104 E CB 1.806 31.485 29.700 -0.035 0.000 1.279 104 E HN 1.848 nan 8.360 nan 0.000 0.438 105 G N 1.486 110.272 108.800 -0.023 0.000 2.645 105 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 105 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 105 G C -1.996 172.897 174.900 -0.012 0.000 1.322 105 G CA -0.591 44.499 45.100 -0.016 0.000 0.898 105 G HN 0.535 nan 8.290 nan 0.000 0.573 106 P HA 0.140 nan 4.420 nan 0.000 0.297 106 P C 0.137 177.437 177.300 -0.000 0.000 1.544 106 P CA 1.174 64.273 63.100 -0.002 0.000 0.798 106 P CB -0.313 31.386 31.700 -0.001 0.000 1.757 107 K N 0.370 120.767 120.400 -0.004 0.000 2.267 107 K HA 0.308 4.628 4.320 0.000 0.000 0.246 107 K C -0.514 176.084 176.600 -0.003 0.000 0.954 107 K CA -0.752 55.531 56.287 -0.007 0.000 0.824 107 K CB 1.564 34.051 32.500 -0.021 0.000 1.167 107 K HN -0.114 nan 8.250 nan 0.000 0.431 108 E N 1.801 121.997 120.200 -0.006 0.000 2.229 108 E HA 0.166 4.517 4.350 0.000 0.000 0.283 108 E C -0.981 175.562 176.600 -0.094 0.000 1.030 108 E CA -0.687 55.702 56.400 -0.019 0.000 0.836 108 E CB 1.651 31.342 29.700 -0.015 0.000 1.068 108 E HN 0.253 nan 8.360 nan 0.000 0.401 109 V N 4.768 124.622 119.914 -0.100 0.000 2.348 109 V HA 0.201 4.321 4.120 0.000 0.000 0.270 109 V C 0.128 176.132 176.094 -0.149 0.000 1.037 109 V CA -0.353 61.888 62.300 -0.099 0.000 0.872 109 V CB 0.645 32.434 31.823 -0.056 0.000 1.002 109 V HN 0.578 nan 8.190 nan 0.000 0.464 110 K N 2.719 123.045 120.400 -0.123 0.000 2.211 110 K HA 0.722 5.042 4.320 0.000 0.000 0.237 110 K C 1.241 177.875 176.600 0.056 0.000 1.002 110 K CA -0.216 56.017 56.287 -0.091 0.000 0.885 110 K CB 1.543 33.975 32.500 -0.114 0.000 1.136 110 K HN 0.545 nan 8.250 nan 0.000 0.448 111 A N 1.191 124.072 122.820 0.101 0.000 2.070 111 A HA -0.162 4.158 4.320 0.000 0.000 0.220 111 A C 1.829 179.541 177.584 0.213 0.000 1.159 111 A CA 1.400 53.560 52.037 0.205 0.000 0.656 111 A CB -0.645 18.416 19.000 0.102 0.000 0.800 111 A HN 0.793 nan 8.150 nan 0.000 0.453 112 R N -0.405 120.164 120.500 0.115 0.000 2.237 112 R HA -0.085 4.255 4.340 0.000 0.000 0.219 112 R C 0.305 176.664 176.300 0.099 0.000 1.080 112 R CA 1.570 57.726 56.100 0.095 0.000 0.995 112 R CB -0.620 29.709 30.300 0.049 0.000 0.875 112 R HN 0.251 nan 8.270 nan 0.000 0.462 113 D N 0.274 120.725 120.400 0.086 0.000 2.371 113 D HA 0.008 4.648 4.640 0.000 0.000 0.221 113 D C -0.379 175.907 176.300 -0.023 0.000 0.986 113 D CA 0.557 54.560 54.000 0.005 0.000 0.899 113 D CB -0.084 40.678 40.800 -0.063 0.000 0.902 113 D HN 0.093 nan 8.370 nan 0.000 0.530 114 F N 1.022 120.973 119.950 0.001 0.000 2.484 114 F HA 0.131 4.658 4.527 0.000 0.000 0.360 114 F C 0.579 176.381 175.800 0.004 0.000 1.101 114 F CA -1.274 56.730 58.000 0.006 0.000 1.251 114 F CB 0.455 39.464 39.000 0.016 0.000 1.132 114 F HN -0.162 nan 8.300 nan 0.000 0.570 115 L N 4.673 125.972 121.223 0.126 0.000 2.559 115 L HA 0.327 4.667 4.340 0.000 0.000 0.274 115 L C -2.641 174.292 176.870 0.105 0.000 1.205 115 L CA -1.619 53.270 54.840 0.081 0.000 0.907 115 L CB -0.940 41.145 42.059 0.043 0.000 1.153 115 L HN 0.285 nan 8.230 nan 0.000 0.490 116 P HA 0.140 nan 4.420 nan 0.000 0.266 116 P C -0.838 176.479 177.300 0.029 0.000 1.195 116 P CA -0.036 63.095 63.100 0.052 0.000 0.768 116 P CB 0.839 32.561 31.700 0.037 0.000 0.838 117 V N 2.595 122.514 119.914 0.008 0.000 2.555 117 V HA 0.399 4.519 4.120 0.000 0.000 0.302 117 V C 1.268 177.341 176.094 -0.035 0.000 1.038 117 V CA -0.235 62.048 62.300 -0.029 0.000 0.887 117 V CB 1.093 32.867 31.823 -0.081 0.000 0.991 117 V HN 0.684 nan 8.190 nan 0.000 0.434 118 A N 3.129 125.928 122.820 -0.035 0.000 1.873 118 A HA -0.250 4.070 4.320 0.000 0.000 0.219 118 A C 1.463 179.032 177.584 -0.025 0.000 1.269 118 A CA 2.793 54.814 52.037 -0.026 0.000 0.671 118 A CB -0.656 18.328 19.000 -0.027 0.000 0.842 118 A HN 0.910 nan 8.150 nan 0.000 0.460 119 D N -1.692 118.679 120.400 -0.047 0.000 2.340 119 D HA 0.287 4.927 4.640 0.000 0.000 0.220 119 D C -0.117 176.178 176.300 -0.010 0.000 1.039 119 D CA 0.149 54.135 54.000 -0.024 0.000 0.866 119 D CB 0.303 41.086 40.800 -0.028 0.000 0.913 119 D HN 0.180 nan 8.370 nan 0.000 0.523 120 V N 0.698 120.581 119.914 -0.053 0.000 2.630 120 V HA 0.368 4.488 4.120 0.000 0.000 0.305 120 V C -0.011 176.124 176.094 0.068 0.000 1.046 120 V CA -0.898 61.406 62.300 0.007 0.000 0.934 120 V CB 2.293 33.989 31.823 -0.211 0.000 1.003 120 V HN -0.023 nan 8.190 nan 0.000 0.451 121 E N 3.313 123.595 120.200 0.137 0.000 2.293 121 E HA 0.569 4.919 4.350 0.000 0.000 0.270 121 E C -1.698 174.960 176.600 0.097 0.000 0.879 121 E CA -0.770 55.687 56.400 0.095 0.000 0.756 121 E CB 2.179 31.928 29.700 0.082 0.000 1.208 121 E HN 0.639 nan 8.360 nan 0.000 0.428 122 I N 5.375 125.985 120.570 0.067 0.000 2.328 122 I HA 0.121 4.291 4.170 0.000 0.000 0.287 122 I C 1.205 177.349 176.117 0.045 0.000 1.012 122 I CA -0.565 60.765 61.300 0.051 0.000 1.195 122 I CB 1.258 39.281 38.000 0.038 0.000 1.350 122 I HN 0.579 nan 8.210 nan 0.000 0.464 123 M N 3.128 122.753 119.600 0.041 0.000 2.492 123 M HA 0.044 4.524 4.480 0.000 0.000 0.262 123 M C 0.782 177.103 176.300 0.036 0.000 1.090 123 M CA 0.919 56.242 55.300 0.039 0.000 1.110 123 M CB -0.741 31.881 32.600 0.037 0.000 1.407 123 M HN 0.466 nan 8.290 nan 0.000 0.470 124 N N 1.270 119.989 118.700 0.033 0.000 3.025 124 N HA 0.185 4.926 4.740 0.000 0.000 0.315 124 N C -2.074 173.458 175.510 0.037 0.000 1.511 124 N CA -1.299 51.771 53.050 0.033 0.000 1.097 124 N CB 0.886 39.389 38.487 0.026 0.000 1.395 124 N HN 0.011 nan 8.380 nan 0.000 0.511 125 P HA -0.061 nan 4.420 nan 0.000 0.213 125 P C 0.591 177.913 177.300 0.037 0.000 1.170 125 P CA 1.165 64.292 63.100 0.045 0.000 0.893 125 P CB 0.305 32.030 31.700 0.041 0.000 0.784 126 D N -0.853 119.566 120.400 0.033 0.000 2.378 126 D HA -0.045 4.595 4.640 0.000 0.000 0.222 126 D C 0.879 177.199 176.300 0.034 0.000 0.980 126 D CA 0.238 54.254 54.000 0.026 0.000 0.907 126 D CB -0.401 40.420 40.800 0.036 0.000 0.899 126 D HN 0.108 nan 8.370 nan 0.000 0.527 127 L N 1.769 123.019 121.223 0.046 0.000 2.529 127 L HA -0.090 4.250 4.340 0.000 0.000 0.287 127 L C 0.315 177.226 176.870 0.069 0.000 1.241 127 L CA 0.523 55.404 54.840 0.069 0.000 0.857 127 L CB 0.238 42.334 42.059 0.061 0.000 1.113 127 L HN 0.053 nan 8.230 nan 0.000 0.504 128 H N 5.477 124.572 119.070 0.042 0.000 2.594 128 H HA 0.205 4.761 4.556 0.000 0.000 0.304 128 H C 0.610 175.968 175.328 0.051 0.000 1.068 128 H CA -0.399 55.675 56.048 0.043 0.000 1.308 128 H CB 1.157 30.937 29.762 0.029 0.000 1.409 128 H HN 0.553 nan 8.280 nan 0.000 0.460 129 I N 2.328 122.959 120.570 0.102 0.000 2.385 129 I HA 0.128 4.298 4.170 0.000 0.000 0.244 129 I C 1.065 177.278 176.117 0.160 0.000 1.089 129 I CA 0.750 62.128 61.300 0.130 0.000 1.410 129 I CB -0.368 37.701 38.000 0.115 0.000 1.117 129 I HN 0.523 nan 8.210 nan 0.000 0.429 130 A N -0.053 122.863 122.820 0.161 0.000 2.586 130 A HA 0.594 4.914 4.320 0.000 0.000 0.290 130 A C -0.714 176.976 177.584 0.177 0.000 1.086 130 A CA -0.305 51.827 52.037 0.158 0.000 0.665 130 A CB 0.851 19.897 19.000 0.076 0.000 1.279 130 A HN 0.153 nan 8.150 nan 0.000 0.423 131 T N -0.106 114.530 114.554 0.136 0.000 2.842 131 T HA 0.575 4.925 4.350 0.000 0.000 0.308 131 T C -0.773 173.957 174.700 0.051 0.000 1.041 131 T CA -0.357 61.811 62.100 0.114 0.000 0.964 131 T CB 0.479 69.402 68.868 0.092 0.000 0.972 131 T HN 0.540 nan 8.240 nan 0.000 0.460 132 L N 2.953 124.197 121.223 0.034 0.000 2.292 132 L HA 0.466 4.806 4.340 0.000 0.000 0.284 132 L C 1.139 178.015 176.870 0.009 0.000 1.065 132 L CA -0.099 54.748 54.840 0.012 0.000 0.806 132 L CB 1.241 43.299 42.059 -0.002 0.000 1.175 132 L HN 0.867 nan 8.230 nan 0.000 0.431 133 E N 2.544 122.746 120.200 0.004 0.000 2.041 133 E HA 0.133 4.483 4.350 0.000 0.000 0.202 133 E C -0.499 176.099 176.600 -0.002 0.000 0.945 133 E CA 0.326 56.727 56.400 0.001 0.000 0.878 133 E CB 0.389 30.088 29.700 -0.001 0.000 0.886 133 E HN 0.561 nan 8.360 nan 0.000 0.487 134 E N -1.413 118.783 120.200 -0.006 0.000 2.331 134 E HA 0.298 4.648 4.350 0.000 0.000 0.275 134 E C -0.496 176.097 176.600 -0.010 0.000 0.895 134 E CA -0.062 56.334 56.400 -0.008 0.000 0.753 134 E CB 1.730 31.425 29.700 -0.007 0.000 1.216 134 E HN 0.642 nan 8.360 nan 0.000 0.434 135 G N 1.844 110.637 108.800 -0.012 0.000 2.258 135 G HA2 -0.273 3.687 3.960 0.000 0.000 0.274 135 G HA3 -0.273 3.687 3.960 0.000 0.000 0.274 135 G C 0.540 175.429 174.900 -0.018 0.000 1.021 135 G CA 0.396 45.487 45.100 -0.015 0.000 0.798 135 G HN 0.600 nan 8.290 nan 0.000 0.507 136 G N -0.350 108.440 108.800 -0.018 0.000 2.391 136 G HA2 0.508 4.468 3.960 0.000 0.000 0.305 136 G HA3 0.508 4.468 3.960 0.000 0.000 0.305 136 G C 0.123 175.007 174.900 -0.027 0.000 1.072 136 G CA -0.454 44.634 45.100 -0.020 0.000 1.016 136 G HN 0.490 nan 8.290 nan 0.000 0.418 137 R N 3.335 123.816 120.500 -0.032 0.000 2.239 137 R HA 0.431 4.771 4.340 0.000 0.000 0.332 137 R C -0.541 175.729 176.300 -0.050 0.000 0.988 137 R CA -0.607 55.468 56.100 -0.041 0.000 0.859 137 R CB 0.621 30.896 30.300 -0.040 0.000 1.148 137 R HN 0.549 nan 8.270 nan 0.000 0.482 138 L N 2.506 123.695 121.223 -0.058 0.000 2.372 138 L HA 0.633 4.973 4.340 0.000 0.000 0.273 138 L C -1.710 175.107 176.870 -0.089 0.000 0.989 138 L CA -0.879 53.921 54.840 -0.067 0.000 0.841 138 L CB 1.840 43.868 42.059 -0.052 0.000 1.225 138 L HN 0.436 nan 8.230 nan 0.000 0.414 139 N N 6.377 125.019 118.700 -0.096 0.000 2.491 139 N HA 0.684 5.424 4.740 0.000 0.000 0.274 139 N C -0.893 174.556 175.510 -0.103 0.000 1.023 139 N CA -0.513 52.475 53.050 -0.104 0.000 0.902 139 N CB 1.347 39.781 38.487 -0.089 0.000 1.267 139 N HN 0.792 nan 8.380 nan 0.000 0.503 140 M N 0.662 120.215 119.600 -0.078 0.000 2.704 140 M HA 0.602 5.082 4.480 0.000 0.000 0.284 140 M C -1.250 175.104 176.300 0.090 0.000 1.275 140 M CA -0.787 54.511 55.300 -0.004 0.000 0.811 140 M CB 1.294 33.918 32.600 0.040 0.000 1.741 140 M HN 0.439 nan 8.290 nan 0.000 0.458 141 E N 0.980 121.293 120.200 0.189 0.000 2.316 141 E HA 0.572 4.922 4.350 0.000 0.000 0.254 141 E C -0.965 175.785 176.600 0.249 0.000 0.902 141 E CA -1.056 55.489 56.400 0.241 0.000 0.801 141 E CB 1.697 31.535 29.700 0.229 0.000 1.270 141 E HN 0.616 nan 8.360 nan 0.000 0.414 142 V N 1.128 121.208 119.914 0.278 0.000 2.350 142 V HA 0.502 4.622 4.120 0.000 0.000 0.276 142 V C 0.304 176.458 176.094 0.099 0.000 1.028 142 V CA -0.907 61.497 62.300 0.173 0.000 0.860 142 V CB 1.120 33.026 31.823 0.139 0.000 0.990 142 V HN 0.782 nan 8.190 nan 0.000 0.453 143 R N 3.767 124.323 120.500 0.093 0.000 2.738 143 R HA 0.646 4.986 4.340 0.000 0.000 0.268 143 R C -1.067 175.280 176.300 0.078 0.000 1.062 143 R CA -0.133 56.014 56.100 0.078 0.000 1.158 143 R CB 1.206 31.550 30.300 0.074 0.000 1.046 143 R HN 0.750 nan 8.270 nan 0.000 0.493 144 V N 2.784 122.772 119.914 0.123 0.000 2.777 144 V HA 0.343 4.463 4.120 0.000 0.000 0.306 144 V C -1.311 174.944 176.094 0.269 0.000 1.112 144 V CA -0.893 61.531 62.300 0.208 0.000 0.917 144 V CB 2.150 34.179 31.823 0.343 0.000 1.018 144 V HN 0.887 nan 8.190 nan 0.000 0.426 145 D N 1.522 122.046 120.400 0.206 0.000 2.559 145 D HA 0.700 5.340 4.640 0.000 0.000 0.250 145 D C -0.604 175.607 176.300 -0.148 0.000 1.135 145 D CA -0.882 53.182 54.000 0.106 0.000 0.955 145 D CB 1.688 42.541 40.800 0.090 0.000 1.442 145 D HN 0.680 nan 8.370 nan 0.000 0.471 146 R N -0.077 120.250 120.500 -0.289 0.000 2.265 146 R HA 0.830 5.170 4.340 0.000 0.000 0.328 146 R C -0.058 175.796 176.300 -0.744 0.000 0.969 146 R CA -0.838 54.964 56.100 -0.496 0.000 0.832 146 R CB 1.470 31.601 30.300 -0.282 0.000 1.139 146 R HN 0.425 nan 8.270 nan 0.000 0.457 147 G N 1.181 109.177 108.800 -1.341 0.000 2.947 147 G HA2 0.605 4.565 3.960 0.000 0.000 0.293 147 G HA3 0.605 4.565 3.960 0.000 0.000 0.293 147 G C -1.225 173.277 174.900 -0.662 0.000 1.243 147 G CA -0.387 44.002 45.100 -1.186 0.000 0.802 147 G HN 0.628 nan 8.290 nan 0.000 0.560 148 V N -2.707 117.103 119.914 -0.173 0.000 2.808 148 V HA 0.894 5.014 4.120 0.000 0.000 0.308 148 V C 0.695 176.952 176.094 0.271 0.000 1.099 148 V CA 0.343 62.694 62.300 0.084 0.000 0.920 148 V CB 0.711 32.554 31.823 0.033 0.000 1.014 148 V HN 2.696 nan 8.190 nan 0.000 0.425 149 G N 2.661 111.622 108.800 0.268 0.000 2.553 149 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 149 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 149 G C -1.038 174.020 174.900 0.264 0.000 1.277 149 G CA 0.515 45.763 45.100 0.247 0.000 0.910 149 G HN 1.845 nan 8.290 nan 0.000 0.576 150 Y N -0.110 120.231 120.300 0.067 0.000 2.335 150 Y HA 0.579 5.130 4.550 0.000 0.000 0.338 150 Y C 0.103 176.003 175.900 0.000 0.000 0.977 150 Y CA -0.547 57.545 58.100 -0.013 0.000 1.114 150 Y CB 2.002 40.456 38.460 -0.011 0.000 1.182 150 Y HN 0.576 nan 8.280 nan 0.000 0.463 151 V N 8.061 127.785 119.914 -0.317 0.000 2.398 151 V HA 0.333 4.453 4.120 0.000 0.000 0.282 151 V C -2.433 173.553 176.094 -0.180 0.000 1.014 151 V CA -2.228 59.996 62.300 -0.126 0.000 0.838 151 V CB 1.225 33.024 31.823 -0.040 0.000 1.018 151 V HN 0.701 nan 8.190 nan 0.000 0.432 152 P HA 0.042 nan 4.420 nan 0.000 0.265 152 P C 0.941 178.265 177.300 0.040 0.000 1.187 152 P CA 0.323 63.428 63.100 0.008 0.000 0.766 152 P CB 0.852 32.595 31.700 0.071 0.000 0.820 153 A N 3.178 126.010 122.820 0.021 0.000 2.076 153 A HA -0.240 4.080 4.320 0.000 0.000 0.220 153 A C 2.075 179.514 177.584 -0.242 0.000 1.160 153 A CA 1.707 53.739 52.037 -0.010 0.000 0.653 153 A CB -0.998 18.006 19.000 0.007 0.000 0.801 153 A HN 0.675 nan 8.150 nan 0.000 0.455 154 E N -0.166 119.965 120.200 -0.116 0.000 2.107 154 E HA -0.160 4.190 4.350 0.000 0.000 0.191 154 E C 1.926 178.458 176.600 -0.114 0.000 0.982 154 E CA 1.060 57.388 56.400 -0.120 0.000 0.809 154 E CB -0.090 29.575 29.700 -0.059 0.000 0.756 154 E HN 0.618 nan 8.360 nan 0.000 0.459 155 K N -0.511 119.861 120.400 -0.047 0.000 2.026 155 K HA -0.212 4.108 4.320 0.000 0.000 0.208 155 K C 2.236 178.846 176.600 0.018 0.000 1.048 155 K CA 2.004 58.295 56.287 0.006 0.000 0.929 155 K CB -0.227 32.308 32.500 0.059 0.000 0.713 155 K HN 0.421 nan 8.250 nan 0.000 0.439 156 H N -1.792 117.277 119.070 -0.002 0.000 2.370 156 H HA 0.186 4.743 4.556 0.000 0.000 0.304 156 H C 0.751 176.082 175.328 0.005 0.000 1.055 156 H CA 0.642 56.696 56.048 0.010 0.000 1.373 156 H CB -0.418 29.355 29.762 0.018 0.000 1.423 156 H HN 0.151 nan 8.280 nan 0.000 0.533 157 G N 2.407 110.728 108.800 -0.799 0.000 2.342 157 G HA2 -0.232 3.729 3.960 0.000 0.000 0.267 157 G HA3 -0.232 3.729 3.960 0.000 0.000 0.267 157 G C -0.366 174.471 174.900 -0.105 0.000 0.922 157 G CA 0.284 45.132 45.100 -0.421 0.000 1.342 157 G HN 0.384 nan 8.290 nan 0.000 0.430 158 I N 1.948 122.562 120.570 0.074 0.000 2.638 158 I HA 0.307 4.477 4.170 0.000 0.000 0.286 158 I C 0.781 176.943 176.117 0.075 0.000 1.088 158 I CA -0.339 61.086 61.300 0.208 0.000 1.397 158 I CB 1.429 39.617 38.000 0.314 0.000 1.414 158 I HN 0.518 nan 8.210 nan 0.000 0.566 159 K N 5.144 125.572 120.400 0.046 0.000 2.753 159 K HA 0.342 4.662 4.320 0.000 0.000 0.185 159 K C -0.455 176.132 176.600 -0.022 0.000 1.071 159 K CA -0.516 55.771 56.287 0.000 0.000 0.999 159 K CB 1.076 33.573 32.500 -0.006 0.000 1.244 159 K HN 0.353 nan 8.250 nan 0.000 0.594 160 D N 1.151 121.527 120.400 -0.041 0.000 2.214 160 D HA -0.000 4.640 4.640 0.000 0.000 0.217 160 D C -0.085 176.124 176.300 -0.152 0.000 0.973 160 D CA 0.926 54.885 54.000 -0.068 0.000 0.880 160 D CB 0.396 41.167 40.800 -0.047 0.000 1.031 160 D HN 0.202 nan 8.370 nan 0.000 0.468 161 R N 0.242 120.571 120.500 -0.286 0.000 2.670 161 R HA 0.285 4.625 4.340 0.000 0.000 0.289 161 R C 0.992 177.086 176.300 -0.343 0.000 0.965 161 R CA -0.445 55.372 56.100 -0.471 0.000 0.899 161 R CB 1.687 31.276 30.300 -1.184 0.000 1.173 161 R HN 0.027 nan 8.270 nan 0.000 0.456 162 I N 0.094 120.539 120.570 -0.209 0.000 2.423 162 I HA -0.198 3.973 4.170 0.000 0.000 0.254 162 I C 0.252 176.358 176.117 -0.018 0.000 1.151 162 I CA 1.784 63.035 61.300 -0.081 0.000 1.421 162 I CB -0.044 37.938 38.000 -0.030 0.000 1.079 162 I HN 0.557 nan 8.210 nan 0.000 0.431 163 N N 1.255 119.962 118.700 0.011 0.000 2.322 163 N HA 0.361 5.102 4.740 0.000 0.000 0.194 163 N C 0.519 176.209 175.510 0.301 0.000 1.126 163 N CA 0.248 53.430 53.050 0.220 0.000 0.845 163 N CB 0.291 39.021 38.487 0.406 0.000 0.976 163 N HN 0.519 nan 8.380 nan 0.000 0.475 164 A N 1.155 124.050 122.820 0.125 0.000 2.346 164 A HA 0.528 4.848 4.320 0.000 0.000 0.252 164 A C 0.074 177.746 177.584 0.147 0.000 1.089 164 A CA -0.306 51.855 52.037 0.206 0.000 0.797 164 A CB 0.061 19.073 19.000 0.020 0.000 1.047 164 A HN 0.338 nan 8.150 nan 0.000 0.494 165 I N -1.392 119.270 120.570 0.154 0.000 2.466 165 I HA 0.569 4.739 4.170 0.000 0.000 0.289 165 I C -2.830 173.349 176.117 0.103 0.000 1.026 165 I CA -2.610 58.756 61.300 0.109 0.000 1.078 165 I CB 2.169 40.238 38.000 0.115 0.000 1.249 165 I HN 0.281 nan 8.210 nan 0.000 0.429 166 P HA 0.296 nan 4.420 nan 0.000 0.272 166 P C -0.647 176.730 177.300 0.128 0.000 1.230 166 P CA -0.256 62.925 63.100 0.136 0.000 0.788 166 P CB 1.223 32.892 31.700 -0.051 0.000 0.949 167 V N 0.674 120.698 119.914 0.184 0.000 3.001 167 V HA 0.301 4.422 4.120 0.000 0.000 0.314 167 V C -0.145 175.974 176.094 0.042 0.000 1.099 167 V CA -0.848 61.498 62.300 0.078 0.000 0.989 167 V CB 1.898 33.735 31.823 0.023 0.000 1.040 167 V HN 0.455 nan 8.190 nan 0.000 0.434 168 D N 2.224 122.588 120.400 -0.059 0.000 2.389 168 D HA 0.385 5.025 4.640 0.000 0.000 0.247 168 D C 0.161 176.191 176.300 -0.451 0.000 1.128 168 D CA 0.180 54.051 54.000 -0.215 0.000 0.884 168 D CB 1.631 42.335 40.800 -0.160 0.000 1.194 168 D HN 0.772 nan 8.370 nan 0.000 0.441 169 A N 1.879 124.277 122.820 -0.703 0.000 2.302 169 A HA 0.399 4.719 4.320 0.000 0.000 0.295 169 A C 0.201 177.107 177.584 -1.131 0.000 1.235 169 A CA -0.721 50.691 52.037 -1.041 0.000 0.876 169 A CB 0.236 18.496 19.000 -1.233 0.000 1.133 169 A HN 0.395 nan 8.150 nan 0.000 0.533 170 V N 0.717 120.151 119.914 -0.800 0.000 2.257 170 V HA 0.478 4.598 4.120 0.000 0.000 0.269 170 V C -0.526 175.457 176.094 -0.185 0.000 1.040 170 V CA -0.281 61.819 62.300 -0.334 0.000 0.813 170 V CB -0.372 31.399 31.823 -0.087 0.000 1.065 170 V HN 0.625 nan 8.190 nan 0.000 0.457 171 F N 2.599 122.539 119.950 -0.016 0.000 2.645 171 F HA 0.425 4.952 4.527 0.000 0.000 0.300 171 F C 1.269 177.066 175.800 -0.005 0.000 1.115 171 F CA -0.194 57.788 58.000 -0.029 0.000 1.355 171 F CB -0.001 38.975 39.000 -0.041 0.000 1.026 171 F HN 0.691 nan 8.300 nan 0.000 0.536 172 S N -1.341 114.473 115.700 0.190 0.000 2.536 172 S HA 0.530 5.000 4.470 0.000 0.000 0.287 172 S C -2.269 172.390 174.600 0.098 0.000 1.101 172 S CA -1.375 56.903 58.200 0.130 0.000 0.950 172 S CB 2.459 65.737 63.200 0.131 0.000 1.056 172 S HN -0.175 nan 8.310 nan 0.000 0.481 173 P HA 0.079 nan 4.420 nan 0.000 0.226 173 P C -0.174 177.188 177.300 0.104 0.000 1.153 173 P CA 0.420 63.563 63.100 0.073 0.000 0.777 173 P CB 0.049 31.780 31.700 0.052 0.000 0.794 174 V N 1.548 121.531 119.914 0.115 0.000 2.427 174 V HA 0.087 4.207 4.120 0.000 0.000 0.268 174 V C 1.645 177.831 176.094 0.153 0.000 1.046 174 V CA 0.007 62.396 62.300 0.148 0.000 0.970 174 V CB 1.042 32.950 31.823 0.141 0.000 1.001 174 V HN 0.005 nan 8.190 nan 0.000 0.476 175 R N 3.683 124.295 120.500 0.186 0.000 2.052 175 R HA 0.115 4.455 4.340 0.000 0.000 0.226 175 R C 0.828 177.215 176.300 0.145 0.000 1.145 175 R CA 1.031 57.217 56.100 0.143 0.000 0.952 175 R CB -0.060 30.313 30.300 0.122 0.000 0.847 175 R HN 0.853 nan 8.270 nan 0.000 0.431 176 R N -0.913 119.735 120.500 0.247 0.000 2.680 176 R HA 0.477 4.817 4.340 0.000 0.000 0.269 176 R C -0.899 175.600 176.300 0.331 0.000 1.026 176 R CA -0.809 55.431 56.100 0.233 0.000 0.889 176 R CB 1.584 31.978 30.300 0.157 0.000 1.241 176 R HN -0.100 nan 8.270 nan 0.000 0.463 177 V N -1.034 119.027 119.914 0.245 0.000 2.881 177 V HA 1.032 5.152 4.120 0.000 0.000 0.316 177 V C -0.398 175.826 176.094 0.216 0.000 1.070 177 V CA -0.518 61.928 62.300 0.244 0.000 0.976 177 V CB 1.497 33.446 31.823 0.209 0.000 1.038 177 V HN 1.171 nan 8.190 nan 0.000 0.446 178 A N 3.361 126.311 122.820 0.217 0.000 2.512 178 A HA 0.821 5.141 4.320 0.000 0.000 0.294 178 A C -1.209 176.492 177.584 0.194 0.000 1.054 178 A CA -0.438 51.683 52.037 0.140 0.000 0.756 178 A CB 1.293 20.401 19.000 0.181 0.000 1.293 178 A HN 2.047 nan 8.150 nan 0.000 0.395 179 F N 0.139 120.145 119.950 0.094 0.000 2.565 179 F HA 0.842 5.369 4.527 0.000 0.000 0.313 179 F C -0.546 175.295 175.800 0.068 0.000 1.091 179 F CA -0.884 57.165 58.000 0.081 0.000 0.915 179 F CB 1.492 40.541 39.000 0.082 0.000 1.208 179 F HN 0.553 nan 8.300 nan 0.000 0.453 180 Q N 2.141 122.160 119.800 0.366 0.000 2.365 180 Q HA 0.735 5.075 4.340 0.000 0.000 0.269 180 Q C -1.471 174.691 176.000 0.269 0.000 1.061 180 Q CA -1.382 54.571 55.803 0.249 0.000 0.816 180 Q CB 3.267 32.084 28.738 0.133 0.000 1.325 180 Q HN 0.649 nan 8.270 nan 0.000 0.446 181 V N 2.207 122.257 119.914 0.226 0.000 2.266 181 V HA 0.162 4.282 4.120 0.000 0.000 0.266 181 V C -0.514 175.648 176.094 0.114 0.000 1.036 181 V CA -0.626 61.775 62.300 0.170 0.000 0.828 181 V CB 0.424 32.359 31.823 0.188 0.000 1.081 181 V HN 0.738 nan 8.190 nan 0.000 0.449 182 E N 1.155 121.408 120.200 0.090 0.000 2.242 182 E HA 0.542 4.892 4.350 0.000 0.000 0.275 182 E C -1.099 175.533 176.600 0.054 0.000 1.002 182 E CA -0.999 55.440 56.400 0.065 0.000 0.841 182 E CB 1.373 31.105 29.700 0.054 0.000 1.109 182 E HN 0.342 nan 8.360 nan 0.000 0.394 183 D N 1.132 121.558 120.400 0.044 0.000 2.399 183 D HA 0.139 4.779 4.640 0.000 0.000 0.241 183 D C -0.514 175.803 176.300 0.028 0.000 1.133 183 D CA 0.458 54.478 54.000 0.035 0.000 0.890 183 D CB 1.313 42.130 40.800 0.029 0.000 1.201 183 D HN 0.421 nan 8.370 nan 0.000 0.432 184 T N 0.903 115.470 114.554 0.023 0.000 2.893 184 T HA 0.403 4.753 4.350 0.000 0.000 0.293 184 T C -0.938 173.768 174.700 0.010 0.000 1.027 184 T CA -0.905 61.205 62.100 0.017 0.000 0.988 184 T CB 1.052 69.930 68.868 0.018 0.000 1.043 184 T HN 0.234 nan 8.240 nan 0.000 0.461 185 R N 4.573 125.078 120.500 0.008 0.000 2.265 185 R HA 0.492 4.832 4.340 0.000 0.000 0.328 185 R C -1.219 175.082 176.300 0.001 0.000 0.969 185 R CA -0.603 55.500 56.100 0.004 0.000 0.832 185 R CB 0.683 30.986 30.300 0.004 0.000 1.139 185 R HN 0.647 nan 8.270 nan 0.000 0.457 186 L N 6.055 127.277 121.223 -0.002 0.000 2.318 186 L HA 0.311 4.651 4.340 0.000 0.000 0.277 186 L C 0.999 177.866 176.870 -0.006 0.000 1.008 186 L CA 0.159 54.997 54.840 -0.004 0.000 0.846 186 L CB 1.177 43.232 42.059 -0.007 0.000 1.220 186 L HN 0.994 nan 8.230 nan 0.000 0.423 187 G N 2.962 111.760 108.800 -0.004 0.000 2.740 187 G HA2 -0.500 3.460 3.960 0.000 0.000 0.365 187 G HA3 -0.500 3.460 3.960 0.000 0.000 0.365 187 G C 0.792 175.689 174.900 -0.005 0.000 1.135 187 G CA 1.310 46.407 45.100 -0.004 0.000 0.948 187 G HN 0.729 nan 8.290 nan 0.000 0.629 188 Q N 1.146 120.942 119.800 -0.007 0.000 1.891 188 Q HA -0.136 4.204 4.340 0.000 0.000 0.214 188 Q C 1.674 177.669 176.000 -0.007 0.000 0.995 188 Q CA 1.903 57.702 55.803 -0.007 0.000 0.866 188 Q CB -0.135 28.597 28.738 -0.010 0.000 0.931 188 Q HN 0.778 nan 8.270 nan 0.000 0.422 189 R N 0.016 120.510 120.500 -0.010 0.000 2.404 189 R HA 0.249 4.589 4.340 0.000 0.000 0.291 189 R C 0.471 176.767 176.300 -0.007 0.000 1.025 189 R CA 0.143 56.237 56.100 -0.010 0.000 0.991 189 R CB 1.210 31.500 30.300 -0.016 0.000 1.053 189 R HN 0.073 nan 8.270 nan 0.000 0.479 190 T N -0.033 114.519 114.554 -0.003 0.000 2.939 190 T HA -0.101 4.249 4.350 0.000 0.000 0.254 190 T C 0.215 174.916 174.700 0.002 0.000 1.041 190 T CA 0.735 62.835 62.100 0.001 0.000 1.142 190 T CB -0.226 68.644 68.868 0.004 0.000 0.874 190 T HN 0.794 nan 8.240 nan 0.000 0.452 191 D N 2.475 122.875 120.400 0.001 0.000 2.426 191 D HA 0.145 4.785 4.640 0.000 0.000 0.261 191 D C -0.404 175.894 176.300 -0.003 0.000 1.245 191 D CA 0.355 54.358 54.000 0.004 0.000 0.917 191 D CB 0.286 41.088 40.800 0.003 0.000 1.123 191 D HN 0.293 nan 8.370 nan 0.000 0.508 192 L N 1.779 123.006 121.223 0.006 0.000 2.513 192 L HA 0.243 4.583 4.340 0.000 0.000 0.261 192 L C -1.027 175.856 176.870 0.022 0.000 0.945 192 L CA -0.975 53.866 54.840 0.002 0.000 0.848 192 L CB 2.408 44.466 42.059 -0.001 0.000 1.334 192 L HN 0.155 nan 8.230 nan 0.000 0.407 193 D N 2.426 122.843 120.400 0.027 0.000 2.198 193 D HA 0.345 4.985 4.640 0.000 0.000 0.245 193 D C -0.622 175.710 176.300 0.054 0.000 1.079 193 D CA -0.192 53.842 54.000 0.056 0.000 0.854 193 D CB 1.619 42.472 40.800 0.089 0.000 1.148 193 D HN 0.182 nan 8.370 nan 0.000 0.456 194 K N 3.170 123.607 120.400 0.062 0.000 2.483 194 K HA 0.403 4.723 4.320 0.000 0.000 0.256 194 K C -1.581 175.067 176.600 0.079 0.000 0.961 194 K CA -0.826 55.498 56.287 0.062 0.000 0.873 194 K CB 0.818 33.349 32.500 0.052 0.000 1.107 194 K HN 0.272 nan 8.250 nan 0.000 0.432 195 L N 4.333 125.604 121.223 0.081 0.000 2.272 195 L HA 0.451 4.791 4.340 0.000 0.000 0.289 195 L C -0.864 176.072 176.870 0.110 0.000 1.032 195 L CA 0.267 55.158 54.840 0.086 0.000 0.810 195 L CB 1.558 43.638 42.059 0.036 0.000 1.205 195 L HN 0.730 nan 8.230 nan 0.000 0.422 196 T N 4.452 119.085 114.554 0.131 0.000 2.890 196 T HA 0.509 4.859 4.350 0.000 0.000 0.295 196 T C -1.046 173.758 174.700 0.174 0.000 0.993 196 T CA -0.545 61.629 62.100 0.124 0.000 0.979 196 T CB 0.638 69.546 68.868 0.067 0.000 0.967 196 T HN 0.650 nan 8.240 nan 0.000 0.441 197 L N 4.029 125.372 121.223 0.200 0.000 2.333 197 L HA 0.655 4.995 4.340 0.000 0.000 0.280 197 L C -0.169 176.787 176.870 0.144 0.000 1.004 197 L CA -0.993 53.995 54.840 0.247 0.000 0.820 197 L CB 1.361 43.599 42.059 0.299 0.000 1.247 197 L HN 0.698 nan 8.230 nan 0.000 0.416 198 R N 5.617 126.161 120.500 0.073 0.000 2.229 198 R HA 0.571 4.911 4.340 0.000 0.000 0.328 198 R C -1.013 175.291 176.300 0.007 0.000 1.009 198 R CA -0.361 55.678 56.100 -0.101 0.000 0.864 198 R CB 1.331 31.601 30.300 -0.049 0.000 1.085 198 R HN 0.546 nan 8.270 nan 0.000 0.453 199 I N 2.538 123.066 120.570 -0.070 0.000 2.433 199 I HA 0.341 4.511 4.170 0.000 0.000 0.292 199 I C -0.393 175.743 176.117 0.032 0.000 1.001 199 I CA -0.672 60.699 61.300 0.118 0.000 1.119 199 I CB 1.629 39.799 38.000 0.285 0.000 1.289 199 I HN 0.350 nan 8.210 nan 0.000 0.438 200 W N 4.537 125.959 121.300 0.203 0.000 2.606 200 W HA 0.533 5.193 4.660 0.000 0.000 0.332 200 W C -0.522 176.076 176.519 0.131 0.000 1.052 200 W CA -0.386 57.064 57.345 0.176 0.000 1.223 200 W CB 2.396 31.926 29.460 0.116 0.000 1.383 200 W HN 0.384 nan 8.180 nan 0.000 0.524 201 T N -1.118 113.654 114.554 0.364 0.000 2.933 201 T HA 0.102 4.452 4.350 0.000 0.000 0.305 201 T C 0.387 175.201 174.700 0.191 0.000 1.092 201 T CA -0.671 61.567 62.100 0.229 0.000 1.008 201 T CB 1.989 70.959 68.868 0.169 0.000 1.102 201 T HN 0.401 nan 8.240 nan 0.000 0.469 202 D N 0.671 121.153 120.400 0.137 0.000 2.351 202 D HA 0.192 4.832 4.640 0.000 0.000 0.216 202 D C 1.704 178.058 176.300 0.091 0.000 0.968 202 D CA 1.401 55.462 54.000 0.102 0.000 0.899 202 D CB -0.306 40.538 40.800 0.074 0.000 0.907 202 D HN 1.134 nan 8.370 nan 0.000 0.514 203 G N -0.599 108.258 108.800 0.095 0.000 2.307 203 G HA2 -0.364 3.596 3.960 0.000 0.000 0.210 203 G HA3 -0.364 3.596 3.960 0.000 0.000 0.210 203 G C 1.239 176.175 174.900 0.061 0.000 1.005 203 G CA 0.719 45.867 45.100 0.080 0.000 0.634 203 G HN 0.487 nan 8.290 nan 0.000 0.496 204 S N 0.148 115.879 115.700 0.052 0.000 2.369 204 S HA 0.028 4.498 4.470 0.000 0.000 0.225 204 S C 1.608 176.229 174.600 0.035 0.000 1.043 204 S CA 3.420 61.640 58.200 0.034 0.000 1.074 204 S CB -0.677 62.534 63.200 0.018 0.000 0.962 204 S HN 2.039 nan 8.310 nan 0.000 0.433 205 V N -2.196 117.744 119.914 0.043 0.000 3.234 205 V HA 0.776 4.896 4.120 0.000 0.000 0.317 205 V C 0.211 176.342 176.094 0.062 0.000 1.147 205 V CA -0.408 61.917 62.300 0.042 0.000 1.037 205 V CB 1.053 32.895 31.823 0.032 0.000 1.148 205 V HN 0.310 nan 8.190 nan 0.000 0.455 206 T N -0.021 114.570 114.554 0.061 0.000 2.952 206 T HA 0.564 4.914 4.350 0.000 0.000 0.286 206 T C -2.004 172.761 174.700 0.108 0.000 1.024 206 T CA -1.533 60.617 62.100 0.082 0.000 1.029 206 T CB 1.674 70.585 68.868 0.071 0.000 1.094 206 T HN 0.702 nan 8.240 nan 0.000 0.515 207 P HA -0.097 nan 4.420 nan 0.000 0.214 207 P C 1.722 179.132 177.300 0.184 0.000 1.163 207 P CA 0.473 63.733 63.100 0.266 0.000 0.889 207 P CB 0.074 31.988 31.700 0.357 0.000 0.790 208 L N 0.171 121.498 121.223 0.174 0.000 1.971 208 L HA -0.229 4.111 4.340 0.000 0.000 0.215 208 L C 2.179 178.992 176.870 -0.096 0.000 1.072 208 L CA 2.250 57.037 54.840 -0.089 0.000 0.758 208 L CB -1.620 40.459 42.059 0.034 0.000 0.889 208 L HN -0.026 nan 8.230 nan 0.000 0.433 209 E N -0.586 119.603 120.200 -0.018 0.000 2.049 209 E HA -0.242 4.108 4.350 0.000 0.000 0.198 209 E C 2.176 178.753 176.600 -0.038 0.000 1.007 209 E CA 1.959 58.345 56.400 -0.023 0.000 0.809 209 E CB -0.257 29.445 29.700 0.003 0.000 0.749 209 E HN 0.585 nan 8.360 nan 0.000 0.450 210 A N 0.432 123.246 122.820 -0.011 0.000 1.869 210 A HA -0.253 4.067 4.320 0.000 0.000 0.218 210 A C 2.185 179.740 177.584 -0.049 0.000 1.203 210 A CA 1.807 53.841 52.037 -0.005 0.000 0.638 210 A CB -1.049 17.979 19.000 0.046 0.000 0.831 210 A HN 0.319 nan 8.150 nan 0.000 0.450 211 L N 0.665 121.827 121.223 -0.101 0.000 2.021 211 L HA -0.272 4.068 4.340 0.000 0.000 0.215 211 L C 2.042 178.814 176.870 -0.163 0.000 1.074 211 L CA 2.649 57.386 54.840 -0.171 0.000 0.760 211 L CB -1.034 40.789 42.059 -0.394 0.000 0.889 211 L HN 0.605 nan 8.230 nan 0.000 0.433 212 N N -1.711 116.894 118.700 -0.158 0.000 2.084 212 N HA -0.260 4.480 4.740 0.000 0.000 0.190 212 N C 1.819 177.263 175.510 -0.109 0.000 1.030 212 N CA 1.104 54.071 53.050 -0.138 0.000 0.849 212 N CB -0.244 38.178 38.487 -0.109 0.000 1.012 212 N HN 0.309 nan 8.380 nan 0.000 0.423 213 Q N 0.938 120.688 119.800 -0.084 0.000 2.061 213 Q HA -0.086 4.255 4.340 0.000 0.000 0.204 213 Q C 2.073 178.022 176.000 -0.084 0.000 0.984 213 Q CA 1.796 57.557 55.803 -0.071 0.000 0.846 213 Q CB -0.612 28.096 28.738 -0.049 0.000 0.902 213 Q HN 0.431 nan 8.270 nan 0.000 0.421 214 A N -0.129 122.642 122.820 -0.082 0.000 1.842 214 A HA -0.242 4.078 4.320 0.000 0.000 0.217 214 A C 2.216 179.729 177.584 -0.118 0.000 1.206 214 A CA 2.873 54.857 52.037 -0.088 0.000 0.630 214 A CB -1.642 17.319 19.000 -0.067 0.000 0.839 214 A HN 0.505 nan 8.150 nan 0.000 0.447 215 V N -1.203 118.636 119.914 -0.126 0.000 2.370 215 V HA -0.311 3.809 4.120 0.000 0.000 0.252 215 V C 2.239 178.252 176.094 -0.135 0.000 1.068 215 V CA 3.104 65.322 62.300 -0.136 0.000 1.061 215 V CB -1.086 30.642 31.823 -0.159 0.000 0.656 215 V HN 0.646 nan 8.190 nan 0.000 0.455 216 E N 1.441 121.565 120.200 -0.127 0.000 2.047 216 E HA -0.156 4.194 4.350 0.000 0.000 0.191 216 E C 1.851 178.368 176.600 -0.138 0.000 0.987 216 E CA 2.207 58.537 56.400 -0.117 0.000 0.799 216 E CB -0.724 28.918 29.700 -0.096 0.000 0.752 216 E HN 0.712 nan 8.360 nan 0.000 0.449 217 I N 0.298 120.766 120.570 -0.169 0.000 2.264 217 I HA -0.236 3.934 4.170 0.000 0.000 0.248 217 I C 2.311 178.129 176.117 -0.499 0.000 1.111 217 I CA 0.744 61.874 61.300 -0.284 0.000 1.382 217 I CB -0.382 37.453 38.000 -0.273 0.000 1.060 217 I HN 0.192 nan 8.210 nan 0.000 0.418 218 L N 0.767 121.795 121.223 -0.324 0.000 2.005 218 L HA -0.172 4.168 4.340 0.000 0.000 0.207 218 L C 2.670 179.456 176.870 -0.140 0.000 1.072 218 L CA 1.766 56.457 54.840 -0.248 0.000 0.744 218 L CB -0.696 41.276 42.059 -0.147 0.000 0.895 218 L HN 0.097 nan 8.230 nan 0.000 0.433 219 R N -0.432 119.995 120.500 -0.121 0.000 2.094 219 R HA -0.273 4.067 4.340 0.000 0.000 0.239 219 R C 2.301 178.540 176.300 -0.102 0.000 1.137 219 R CA 2.148 58.190 56.100 -0.096 0.000 0.943 219 R CB -0.352 29.890 30.300 -0.097 0.000 0.850 219 R HN 0.504 nan 8.270 nan 0.000 0.433 220 E N -0.901 119.247 120.200 -0.087 0.000 2.160 220 E HA -0.223 4.127 4.350 0.000 0.000 0.195 220 E C 1.646 178.210 176.600 -0.060 0.000 0.991 220 E CA 1.635 57.983 56.400 -0.087 0.000 0.810 220 E CB 0.026 29.712 29.700 -0.022 0.000 0.742 220 E HN 0.462 nan 8.360 nan 0.000 0.466 221 H N -0.604 118.356 119.070 -0.183 0.000 2.470 221 H HA 0.058 4.614 4.556 0.000 0.000 0.289 221 H C 1.696 176.737 175.328 -0.478 0.000 1.033 221 H CA 0.944 56.904 56.048 -0.147 0.000 1.331 221 H CB -0.039 29.704 29.762 -0.031 0.000 1.414 221 H HN 0.197 nan 8.280 nan 0.000 0.545 222 L N 0.277 121.323 121.223 -0.295 0.000 2.376 222 L HA -0.047 4.293 4.340 0.000 0.000 0.219 222 L C 2.189 178.716 176.870 -0.572 0.000 1.133 222 L CA 1.444 55.986 54.840 -0.497 0.000 0.816 222 L CB -0.641 41.380 42.059 -0.064 0.000 0.933 222 L HN 0.347 nan 8.230 nan 0.000 0.449 223 T N -4.485 109.826 114.554 -0.405 0.000 3.014 223 T HA -0.135 4.215 4.350 0.000 0.000 0.263 223 T C 1.662 176.201 174.700 -0.269 0.000 1.078 223 T CA 0.381 62.314 62.100 -0.279 0.000 1.135 223 T CB -0.427 68.286 68.868 -0.258 0.000 0.895 223 T HN 0.147 nan 8.240 nan 0.000 0.480 224 Y N 1.280 121.307 120.300 -0.454 0.000 2.716 224 Y HA 0.220 4.770 4.550 0.000 0.000 0.302 224 Y C 0.896 176.710 175.900 -0.144 0.000 1.160 224 Y CA -0.728 57.182 58.100 -0.315 0.000 1.362 224 Y CB -1.069 37.185 38.460 -0.343 0.000 0.988 224 Y HN 0.421 nan 8.280 nan 0.000 0.546 225 F N -1.463 118.571 119.950 0.140 0.000 2.660 225 F HA 0.064 4.591 4.527 0.000 0.000 0.297 225 F C 1.841 177.674 175.800 0.054 0.000 1.132 225 F CA -0.106 57.940 58.000 0.078 0.000 1.372 225 F CB -0.162 38.870 39.000 0.054 0.000 1.003 225 F HN -0.007 nan 8.300 nan 0.000 0.524 226 S N -0.166 115.644 115.700 0.183 0.000 2.311 226 S HA -0.061 4.409 4.470 0.000 0.000 0.209 226 S C 0.717 175.373 174.600 0.093 0.000 1.029 226 S CA 0.299 58.565 58.200 0.110 0.000 0.968 226 S CB -0.515 62.720 63.200 0.059 0.000 0.946 226 S HN 0.280 nan 8.310 nan 0.000 0.450 227 N N 3.989 122.740 118.700 0.085 0.000 2.439 227 N HA 0.340 5.080 4.740 0.000 0.000 0.243 227 N C -2.642 172.902 175.510 0.058 0.000 1.088 227 N CA -0.755 52.332 53.050 0.061 0.000 0.940 227 N CB 0.558 39.076 38.487 0.051 0.000 1.180 227 N HN 0.349 nan 8.380 nan 0.000 0.505 228 P HA 0.112 nan 4.420 nan 0.000 0.271 228 P C -0.288 177.027 177.300 0.026 0.000 1.244 228 P CA 0.080 63.202 63.100 0.037 0.000 0.793 228 P CB 0.794 32.511 31.700 0.028 0.000 0.984 229 Q N 0.000 119.811 119.800 0.018 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 229 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481