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 2zw3_1_F DATA FIRST_RESID 2 DATA SEQUENCE DWGTLQTILG GVNKHSTSIG KIWLTVLFIF RIMILVVAAK EVWGDEQADF DATA SEQUENCE VcNTLQPGcK NVcYDHYFPI SHIRLWALQL IFVSTPALLV AMHVAYRRHE DATA SEQUENCE KKRKFIKGXX XXXXXXXXXX XXXKVRIEGS LWWTYTSSIF FRVIFEAAFM DATA SEQUENCE YVFYVMYDGF SMQRLVKcNA WPcPNTVDcF VSRPTEKTVF TVFMIAVSGI DATA SEQUENCE CILLNVTELC YLLIRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.222 176.300 -0.130 0.000 2.045 2 D CA 0.000 53.731 54.000 -0.448 0.000 0.868 2 D CB 0.000 40.617 40.800 -0.305 0.000 0.688 3 W N 1.468 122.793 121.300 0.042 0.000 2.357 3 W HA 0.529 5.176 4.660 -0.022 0.000 0.317 3 W C 1.403 177.961 176.519 0.065 0.000 1.101 3 W CA -0.086 57.291 57.345 0.054 0.000 1.380 3 W CB 1.571 31.060 29.460 0.049 0.000 1.266 3 W HN 0.266 nan 8.180 nan 0.000 0.419 4 G N 0.751 109.746 108.800 0.325 0.000 2.424 4 G HA2 -0.389 3.558 3.960 -0.022 0.000 0.207 4 G HA3 -0.389 3.558 3.960 -0.022 0.000 0.207 4 G C 1.027 176.027 174.900 0.166 0.000 1.061 4 G CA 0.439 45.681 45.100 0.236 0.000 0.657 4 G HN 0.444 nan 8.290 nan 0.000 0.508 5 T N 0.795 115.426 114.554 0.128 0.000 2.951 5 T HA 0.243 4.580 4.350 -0.022 0.000 0.268 5 T C 2.422 177.169 174.700 0.079 0.000 1.073 5 T CA 1.756 63.907 62.100 0.086 0.000 1.134 5 T CB -0.191 68.709 68.868 0.053 0.000 0.884 5 T HN 0.374 nan 8.240 nan 0.000 0.479 6 L N -0.065 121.215 121.223 0.094 0.000 2.354 6 L HA 0.166 4.493 4.340 -0.022 0.000 0.212 6 L C 2.664 179.586 176.870 0.086 0.000 1.091 6 L CA 0.339 55.229 54.840 0.083 0.000 0.828 6 L CB -0.337 41.774 42.059 0.087 0.000 0.973 6 L HN 0.121 nan 8.230 nan 0.000 0.461 7 Q N -0.100 119.763 119.800 0.105 0.000 2.226 7 Q HA -0.118 4.209 4.340 -0.022 0.000 0.204 7 Q C 2.110 178.126 176.000 0.027 0.000 0.975 7 Q CA 1.706 57.553 55.803 0.072 0.000 0.866 7 Q CB -0.486 28.313 28.738 0.101 0.000 0.915 7 Q HN 0.371 nan 8.270 nan 0.000 0.440 8 T N -0.126 114.456 114.554 0.047 0.000 2.978 8 T HA 0.100 4.437 4.350 -0.022 0.000 0.262 8 T C 1.711 176.440 174.700 0.050 0.000 1.063 8 T CA 0.346 62.470 62.100 0.039 0.000 1.140 8 T CB -0.034 68.869 68.868 0.058 0.000 0.886 8 T HN 0.176 nan 8.240 nan 0.000 0.470 9 I N 0.822 121.424 120.570 0.055 0.000 2.264 9 I HA -0.133 4.024 4.170 -0.022 0.000 0.248 9 I C 2.026 178.179 176.117 0.060 0.000 1.111 9 I CA 1.390 62.724 61.300 0.056 0.000 1.382 9 I CB -0.216 37.815 38.000 0.052 0.000 1.060 9 I HN 0.221 nan 8.210 nan 0.000 0.418 10 L N -0.864 120.392 121.223 0.056 0.000 2.500 10 L HA 0.181 4.508 4.340 -0.022 0.000 0.219 10 L C 2.541 179.441 176.870 0.050 0.000 1.057 10 L CA 0.669 55.546 54.840 0.061 0.000 0.854 10 L CB -0.605 41.491 42.059 0.061 0.000 1.078 10 L HN 0.205 nan 8.230 nan 0.000 0.480 11 G N 0.173 108.984 108.800 0.019 0.000 2.414 11 G HA2 -0.164 3.783 3.960 -0.022 0.000 0.215 11 G HA3 -0.164 3.783 3.960 -0.022 0.000 0.215 11 G C 1.089 175.999 174.900 0.017 0.000 1.188 11 G CA 0.626 45.712 45.100 -0.025 0.000 0.783 11 G HN 0.407 nan 8.290 nan 0.000 0.537 12 G N 0.894 109.726 108.800 0.054 0.000 3.101 12 G HA2 0.433 4.380 3.960 -0.022 0.000 0.272 12 G HA3 0.433 4.380 3.960 -0.022 0.000 0.272 12 G C 0.332 175.322 174.900 0.150 0.000 0.801 12 G CA -0.312 44.861 45.100 0.122 0.000 1.978 12 G HN 0.303 nan 8.290 nan 0.000 0.591 13 V N 1.582 121.621 119.914 0.209 0.000 3.766 13 V HA 0.034 4.141 4.120 -0.022 0.000 0.286 13 V C 1.644 177.839 176.094 0.169 0.000 1.055 13 V CA -0.562 61.857 62.300 0.199 0.000 1.060 13 V CB 0.364 32.330 31.823 0.239 0.000 1.210 13 V HN 0.394 nan 8.190 nan 0.000 0.457 14 N N 1.003 119.788 118.700 0.141 0.000 2.039 14 N HA 0.007 4.734 4.740 -0.022 0.000 0.193 14 N C 0.790 176.314 175.510 0.025 0.000 1.044 14 N CA 2.041 55.139 53.050 0.081 0.000 0.847 14 N CB -0.333 38.203 38.487 0.081 0.000 1.030 14 N HN 0.832 nan 8.380 nan 0.000 0.422 15 K N 0.406 120.835 120.400 0.049 0.000 3.072 15 K HA 0.179 4.486 4.320 -0.022 0.000 0.216 15 K C -0.038 176.617 176.600 0.091 0.000 1.253 15 K CA -0.483 55.790 56.287 -0.023 0.000 0.891 15 K CB -1.346 31.162 32.500 0.012 0.000 1.224 15 K HN 0.548 nan 8.250 nan 0.000 0.570 16 H N -1.396 117.780 119.070 0.178 0.000 2.344 16 H HA 0.484 5.027 4.556 -0.022 0.000 0.307 16 H C 0.851 176.297 175.328 0.197 0.000 1.057 16 H CA 0.980 57.166 56.048 0.230 0.000 1.373 16 H CB 0.536 30.130 29.762 -0.280 0.000 1.421 16 H HN 0.817 nan 8.280 nan 0.000 0.532 17 S N 0.718 116.485 115.700 0.111 0.000 2.615 17 S HA 0.468 4.925 4.470 -0.022 0.000 0.269 17 S C -0.366 174.283 174.600 0.082 0.000 1.161 17 S CA -0.363 57.925 58.200 0.148 0.000 0.817 17 S CB 1.503 64.797 63.200 0.157 0.000 1.131 17 S HN 0.425 nan 8.310 nan 0.000 0.467 18 T N -1.204 113.414 114.554 0.106 0.000 3.250 18 T HA 0.718 5.055 4.350 -0.022 0.000 0.391 18 T C 0.359 175.126 174.700 0.112 0.000 1.502 18 T CA 0.503 62.650 62.100 0.079 0.000 1.320 18 T CB 0.075 68.982 68.868 0.064 0.000 1.102 18 T HN 1.472 nan 8.240 nan 0.000 0.610 19 S N 1.927 117.673 115.700 0.077 0.000 2.817 19 S HA 0.510 4.967 4.470 -0.022 0.000 0.262 19 S C 1.227 175.788 174.600 -0.064 0.000 1.051 19 S CA -0.002 58.223 58.200 0.042 0.000 1.185 19 S CB -0.336 62.839 63.200 -0.042 0.000 1.152 19 S HN 0.852 nan 8.310 nan 0.000 0.653 20 I N -0.021 120.517 120.570 -0.052 0.000 4.586 20 I HA -0.282 3.875 4.170 -0.022 0.000 0.195 20 I C 1.365 177.387 176.117 -0.158 0.000 1.533 20 I CA 0.760 61.989 61.300 -0.118 0.000 1.320 20 I CB -1.455 36.426 38.000 -0.199 0.000 2.386 20 I HN 0.406 nan 8.210 nan 0.000 0.279 21 G N 0.115 108.860 108.800 -0.091 0.000 3.324 21 G HA2 0.150 4.097 3.960 -0.022 0.000 0.251 21 G HA3 0.150 4.097 3.960 -0.022 0.000 0.251 21 G C 1.277 176.230 174.900 0.088 0.000 1.072 21 G CA -0.190 44.902 45.100 -0.013 0.000 0.787 21 G HN 0.140 nan 8.290 nan 0.000 0.537 22 K N 1.021 121.485 120.400 0.108 0.000 2.044 22 K HA 0.062 4.370 4.320 -0.022 0.000 0.204 22 K C 2.353 179.066 176.600 0.190 0.000 1.049 22 K CA 1.007 57.402 56.287 0.180 0.000 0.945 22 K CB -0.514 32.142 32.500 0.260 0.000 0.724 22 K HN 0.572 nan 8.250 nan 0.000 0.440 23 I N -3.110 117.572 120.570 0.187 0.000 2.339 23 I HA -0.006 4.151 4.170 -0.022 0.000 0.245 23 I C 2.211 178.463 176.117 0.225 0.000 1.096 23 I CA 0.461 61.872 61.300 0.185 0.000 1.408 23 I CB -0.740 37.360 38.000 0.166 0.000 1.092 23 I HN -0.078 nan 8.210 nan 0.000 0.423 24 W N 1.815 123.124 121.300 0.016 0.000 2.275 24 W HA -0.271 4.377 4.660 -0.021 0.000 0.321 24 W C 2.563 179.082 176.519 0.000 0.000 1.269 24 W CA 2.283 59.624 57.345 -0.006 0.000 1.274 24 W CB -0.707 28.736 29.460 -0.027 0.000 1.141 24 W HN 0.200 nan 8.180 nan 0.000 0.493 25 L N -0.774 120.584 121.223 0.224 0.000 2.083 25 L HA -0.219 4.108 4.340 -0.022 0.000 0.209 25 L C 2.222 179.165 176.870 0.123 0.000 1.083 25 L CA 2.000 56.918 54.840 0.130 0.000 0.752 25 L CB -0.652 41.468 42.059 0.101 0.000 0.899 25 L HN -0.140 nan 8.230 nan 0.000 0.433 26 T N -1.560 113.061 114.554 0.111 0.000 3.014 26 T HA -0.058 4.279 4.350 -0.022 0.000 0.263 26 T C 1.835 176.624 174.700 0.148 0.000 1.078 26 T CA 0.986 63.151 62.100 0.109 0.000 1.135 26 T CB 0.153 69.040 68.868 0.030 0.000 0.895 26 T HN 0.124 nan 8.240 nan 0.000 0.480 27 V N 1.888 121.856 119.914 0.090 0.000 2.407 27 V HA -0.116 3.991 4.120 -0.022 0.000 0.248 27 V C 2.420 178.545 176.094 0.053 0.000 1.055 27 V CA 1.410 63.741 62.300 0.051 0.000 1.049 27 V CB -0.593 31.211 31.823 -0.032 0.000 0.662 27 V HN 0.458 nan 8.190 nan 0.000 0.455 28 L N -1.380 119.839 121.223 -0.008 0.000 2.005 28 L HA -0.166 4.161 4.340 -0.022 0.000 0.207 28 L C 2.402 179.367 176.870 0.157 0.000 1.072 28 L CA 2.005 56.837 54.840 -0.012 0.000 0.744 28 L CB -0.755 41.223 42.059 -0.134 0.000 0.895 28 L HN 0.323 nan 8.230 nan 0.000 0.433 29 F N 1.025 120.992 119.950 0.029 0.000 2.111 29 F HA -0.344 4.171 4.527 -0.021 0.000 0.300 29 F C 2.313 178.152 175.800 0.065 0.000 1.088 29 F CA 1.795 59.823 58.000 0.047 0.000 1.243 29 F CB -0.086 38.937 39.000 0.037 0.000 0.996 29 F HN -0.062 nan 8.300 nan 0.000 0.483 30 I N -1.074 119.685 120.570 0.315 0.000 2.110 30 I HA -0.288 3.869 4.170 -0.022 0.000 0.236 30 I C 2.324 178.508 176.117 0.111 0.000 1.068 30 I CA 1.577 62.997 61.300 0.201 0.000 1.333 30 I CB -0.837 37.272 38.000 0.182 0.000 1.054 30 I HN 0.198 nan 8.210 nan 0.000 0.402 31 F N 2.083 122.015 119.950 -0.029 0.000 2.082 31 F HA -0.373 4.141 4.527 -0.021 0.000 0.298 31 F C 2.757 178.488 175.800 -0.115 0.000 1.091 31 F CA 2.129 60.083 58.000 -0.076 0.000 1.230 31 F CB -0.290 38.645 39.000 -0.109 0.000 0.983 31 F HN -0.106 nan 8.300 nan 0.000 0.485 32 R N 0.168 120.764 120.500 0.159 0.000 2.148 32 R HA -0.117 4.210 4.340 -0.022 0.000 0.227 32 R C 2.085 178.263 176.300 -0.202 0.000 1.103 32 R CA 1.532 57.613 56.100 -0.032 0.000 0.983 32 R CB -0.411 29.872 30.300 -0.029 0.000 0.874 32 R HN 0.525 nan 8.270 nan 0.000 0.451 33 I N 0.175 120.634 120.570 -0.184 0.000 3.419 33 I HA -0.089 4.068 4.170 -0.022 0.000 0.286 33 I C 1.611 177.652 176.117 -0.126 0.000 1.268 33 I CA 0.274 61.480 61.300 -0.156 0.000 1.414 33 I CB 0.290 38.219 38.000 -0.117 0.000 1.074 33 I HN 0.180 nan 8.210 nan 0.000 0.457 34 M N -0.456 119.035 119.600 -0.182 0.000 2.216 34 M HA -0.035 4.432 4.480 -0.022 0.000 0.264 34 M C 2.338 178.482 176.300 -0.260 0.000 1.080 34 M CA 1.539 56.722 55.300 -0.195 0.000 1.153 34 M CB -0.836 31.626 32.600 -0.229 0.000 1.356 34 M HN 0.246 nan 8.290 nan 0.000 0.432 35 I N 0.348 120.656 120.570 -0.436 0.000 2.226 35 I HA -0.307 3.851 4.170 -0.022 0.000 0.245 35 I C 2.275 178.242 176.117 -0.250 0.000 1.100 35 I CA 1.233 62.259 61.300 -0.456 0.000 1.374 35 I CB -0.001 37.612 38.000 -0.644 0.000 1.057 35 I HN 0.206 nan 8.210 nan 0.000 0.413 36 L N -0.099 121.002 121.223 -0.203 0.000 2.156 36 L HA -0.099 4.228 4.340 -0.022 0.000 0.208 36 L C 2.141 179.018 176.870 0.011 0.000 1.095 36 L CA 0.910 55.702 54.840 -0.080 0.000 0.770 36 L CB -0.007 41.991 42.059 -0.100 0.000 0.914 36 L HN 0.082 nan 8.230 nan 0.000 0.439 37 V N -0.762 119.144 119.914 -0.014 0.000 3.592 37 V HA -0.072 4.035 4.120 -0.022 0.000 0.272 37 V C 1.722 177.846 176.094 0.050 0.000 1.228 37 V CA 0.693 63.010 62.300 0.029 0.000 1.173 37 V CB 0.541 32.380 31.823 0.027 0.000 0.873 37 V HN 0.324 nan 8.190 nan 0.000 0.476 38 V N -0.777 119.176 119.914 0.064 0.000 2.743 38 V HA 0.153 4.260 4.120 -0.022 0.000 0.237 38 V C 2.451 178.682 176.094 0.227 0.000 1.113 38 V CA 1.327 63.700 62.300 0.123 0.000 1.141 38 V CB 0.046 31.928 31.823 0.100 0.000 0.873 38 V HN 0.513 nan 8.190 nan 0.000 0.486 39 A N 0.748 123.798 122.820 0.383 0.000 1.863 39 A HA -0.303 4.004 4.320 -0.022 0.000 0.218 39 A C 2.377 180.203 177.584 0.403 0.000 1.233 39 A CA 3.200 55.519 52.037 0.471 0.000 0.655 39 A CB -1.366 18.048 19.000 0.690 0.000 0.839 39 A HN 0.693 nan 8.150 nan 0.000 0.454 40 A N -0.293 122.722 122.820 0.325 0.000 1.859 40 A HA -0.279 4.028 4.320 -0.022 0.000 0.218 40 A C 1.975 179.715 177.584 0.260 0.000 1.242 40 A CA 2.484 54.687 52.037 0.277 0.000 0.661 40 A CB -0.700 18.380 19.000 0.134 0.000 0.842 40 A HN 0.507 nan 8.150 nan 0.000 0.455 41 K N -0.345 120.152 120.400 0.163 0.000 2.360 41 K HA -0.123 4.184 4.320 -0.022 0.000 0.201 41 K C 1.681 178.342 176.600 0.102 0.000 1.046 41 K CA 1.565 57.924 56.287 0.119 0.000 0.945 41 K CB -0.117 32.435 32.500 0.087 0.000 0.750 41 K HN 0.744 nan 8.250 nan 0.000 0.464 42 E N 0.411 120.676 120.200 0.110 0.000 2.121 42 E HA -0.078 4.259 4.350 -0.022 0.000 0.194 42 E C 1.706 178.295 176.600 -0.019 0.000 0.940 42 E CA 0.473 56.895 56.400 0.037 0.000 0.884 42 E CB 0.391 30.101 29.700 0.018 0.000 0.874 42 E HN 0.032 nan 8.360 nan 0.000 0.471 43 V N -1.363 118.520 119.914 -0.051 0.000 3.506 43 V HA 0.107 4.214 4.120 -0.022 0.000 0.263 43 V C 1.011 176.861 176.094 -0.408 0.000 1.203 43 V CA 0.510 62.624 62.300 -0.311 0.000 1.133 43 V CB -0.521 30.961 31.823 -0.568 0.000 0.802 43 V HN 0.353 nan 8.190 nan 0.000 0.459 44 W N 1.150 122.455 121.300 0.009 0.000 2.872 44 W HA 0.493 5.140 4.660 -0.021 0.000 0.266 44 W C 2.493 179.030 176.519 0.030 0.000 1.276 44 W CA 0.436 57.808 57.345 0.045 0.000 1.471 44 W CB -0.612 28.900 29.460 0.087 0.000 1.071 44 W HN 0.234 nan 8.180 nan 0.000 0.619 45 G N 1.318 110.218 108.800 0.167 0.000 2.597 45 G HA2 -0.386 3.561 3.960 -0.022 0.000 0.222 45 G HA3 -0.386 3.561 3.960 -0.022 0.000 0.222 45 G C 0.857 175.775 174.900 0.031 0.000 1.135 45 G CA 1.994 47.141 45.100 0.078 0.000 0.759 45 G HN 0.234 nan 8.290 nan 0.000 0.595 46 D N 0.439 120.838 120.400 -0.002 0.000 2.264 46 D HA -0.005 4.622 4.640 -0.022 0.000 0.208 46 D C 2.447 178.747 176.300 0.002 0.000 0.966 46 D CA 1.083 55.068 54.000 -0.024 0.000 0.864 46 D CB -0.154 40.606 40.800 -0.067 0.000 0.933 46 D HN 0.746 nan 8.370 nan 0.000 0.499 47 E N 0.895 121.127 120.200 0.054 0.000 2.095 47 E HA -0.440 3.897 4.350 -0.022 0.000 0.212 47 E C 1.988 178.603 176.600 0.025 0.000 1.044 47 E CA 1.532 58.020 56.400 0.147 0.000 0.857 47 E CB -0.313 29.657 29.700 0.450 0.000 0.764 47 E HN 0.301 nan 8.360 nan 0.000 0.462 48 Q N 1.094 120.771 119.800 -0.204 0.000 2.089 48 Q HA 0.034 4.361 4.340 -0.022 0.000 0.195 48 Q C 2.125 178.049 176.000 -0.126 0.000 0.963 48 Q CA 1.627 57.158 55.803 -0.454 0.000 0.834 48 Q CB -0.323 28.021 28.738 -0.657 0.000 0.906 48 Q HN 0.393 nan 8.270 nan 0.000 0.452 49 A N 1.143 123.914 122.820 -0.080 0.000 1.862 49 A HA -0.240 4.067 4.320 -0.022 0.000 0.214 49 A C 1.526 179.114 177.584 0.006 0.000 1.228 49 A CA 2.104 54.120 52.037 -0.035 0.000 0.665 49 A CB -1.311 17.669 19.000 -0.032 0.000 0.845 49 A HN 0.528 nan 8.150 nan 0.000 0.459 50 D N -1.258 119.150 120.400 0.012 0.000 2.355 50 D HA 0.135 4.762 4.640 -0.022 0.000 0.253 50 D C -0.282 176.062 176.300 0.074 0.000 1.187 50 D CA 0.081 54.090 54.000 0.016 0.000 0.900 50 D CB -0.547 40.246 40.800 -0.013 0.000 0.915 50 D HN 0.276 nan 8.370 nan 0.000 0.516 51 F N 1.856 121.773 119.950 -0.055 0.000 2.439 51 F HA 0.182 4.697 4.527 -0.021 0.000 0.356 51 F C 0.057 175.845 175.800 -0.020 0.000 1.161 51 F CA -1.165 56.812 58.000 -0.037 0.000 1.151 51 F CB 0.289 39.272 39.000 -0.029 0.000 1.222 51 F HN -0.223 nan 8.300 nan 0.000 0.558 52 V N 3.970 123.691 119.914 -0.322 0.000 2.350 52 V HA 0.414 4.521 4.120 -0.022 0.000 0.276 52 V C -0.259 175.645 176.094 -0.316 0.000 1.028 52 V CA -1.016 61.134 62.300 -0.251 0.000 0.860 52 V CB 0.220 31.956 31.823 -0.146 0.000 0.990 52 V HN 0.767 nan 8.190 nan 0.000 0.453 53 c N 5.166 123.601 118.600 -0.275 0.000 2.307 53 c HA 0.385 4.942 4.570 -0.022 0.000 0.340 53 c C 0.972 175.002 174.090 -0.101 0.000 1.275 53 c CA -0.377 55.831 56.329 -0.203 0.000 1.811 53 c CB 0.196 42.596 42.510 -0.183 0.000 2.372 53 c HN 0.949 nan 8.230 nan 0.000 0.531 54 N N 2.817 121.490 118.700 -0.045 0.000 2.819 54 N HA 0.102 4.829 4.740 -0.022 0.000 0.284 54 N C -0.203 175.277 175.510 -0.051 0.000 1.196 54 N CA 0.571 53.597 53.050 -0.039 0.000 1.114 54 N CB 0.035 38.525 38.487 0.005 0.000 1.437 54 N HN 0.893 nan 8.380 nan 0.000 0.518 55 T N 0.648 115.164 114.554 -0.064 0.000 2.840 55 T HA 0.356 4.693 4.350 -0.022 0.000 0.317 55 T C 0.052 174.712 174.700 -0.066 0.000 1.401 55 T CA -0.580 61.481 62.100 -0.066 0.000 1.028 55 T CB 0.378 69.200 68.868 -0.077 0.000 1.317 55 T HN -0.007 nan 8.240 nan 0.000 0.495 56 L N 1.766 122.950 121.223 -0.064 0.000 2.640 56 L HA 0.431 4.758 4.340 -0.022 0.000 0.230 56 L C 1.026 177.855 176.870 -0.068 0.000 1.123 56 L CA 0.169 54.974 54.840 -0.060 0.000 0.900 56 L CB -0.420 41.608 42.059 -0.051 0.000 1.146 56 L HN 0.602 nan 8.230 nan 0.000 0.484 57 Q N 1.206 120.956 119.800 -0.084 0.000 2.324 57 Q HA 0.166 4.493 4.340 -0.022 0.000 0.257 57 Q C -1.691 174.239 176.000 -0.117 0.000 1.080 57 Q CA -1.490 54.247 55.803 -0.110 0.000 0.907 57 Q CB 0.913 29.566 28.738 -0.141 0.000 1.274 57 Q HN -0.022 nan 8.270 nan 0.000 0.434 58 P HA -0.275 nan 4.420 nan 0.000 0.212 58 P C 0.924 178.166 177.300 -0.096 0.000 1.128 58 P CA 2.368 65.418 63.100 -0.083 0.000 0.961 58 P CB -0.103 31.556 31.700 -0.068 0.000 0.782 59 G N -1.110 107.599 108.800 -0.151 0.000 2.556 59 G HA2 -0.407 3.540 3.960 -0.022 0.000 0.220 59 G HA3 -0.407 3.540 3.960 -0.022 0.000 0.220 59 G C 1.814 176.656 174.900 -0.098 0.000 1.156 59 G CA 1.317 46.330 45.100 -0.144 0.000 0.766 59 G HN 0.411 nan 8.290 nan 0.000 0.583 60 c N 0.584 119.099 118.600 -0.142 0.000 2.284 60 c HA -0.243 4.314 4.570 -0.022 0.000 0.269 60 c C 2.857 176.949 174.090 0.003 0.000 1.133 60 c CA 2.376 58.652 56.329 -0.089 0.000 1.794 60 c CB -0.828 41.617 42.510 -0.108 0.000 1.976 60 c HN 0.577 nan 8.230 nan 0.000 0.424 61 K N 0.177 120.586 120.400 0.015 0.000 2.044 61 K HA -0.210 4.097 4.320 -0.022 0.000 0.210 61 K C 1.712 178.426 176.600 0.190 0.000 1.049 61 K CA 2.500 58.844 56.287 0.095 0.000 0.927 61 K CB -0.712 31.821 32.500 0.056 0.000 0.713 61 K HN 0.565 nan 8.250 nan 0.000 0.443 62 N N 0.701 119.473 118.700 0.119 0.000 2.069 62 N HA -0.138 4.589 4.740 -0.022 0.000 0.191 62 N C 1.863 177.476 175.510 0.171 0.000 1.031 62 N CA 1.595 54.721 53.050 0.126 0.000 0.852 62 N CB -0.454 38.078 38.487 0.076 0.000 1.018 62 N HN 0.066 nan 8.380 nan 0.000 0.423 63 V N -0.179 119.823 119.914 0.146 0.000 2.515 63 V HA -0.195 3.912 4.120 -0.022 0.000 0.250 63 V C 2.364 178.589 176.094 0.220 0.000 1.058 63 V CA 1.070 63.472 62.300 0.169 0.000 1.064 63 V CB -0.729 31.174 31.823 0.135 0.000 0.675 63 V HN 0.366 nan 8.190 nan 0.000 0.461 64 c N -1.067 117.665 118.600 0.220 0.000 2.446 64 c HA -0.052 4.505 4.570 -0.022 0.000 0.279 64 c C 2.581 176.842 174.090 0.285 0.000 1.366 64 c CA 0.569 57.052 56.329 0.257 0.000 1.763 64 c CB -0.894 41.737 42.510 0.203 0.000 1.929 64 c HN 0.694 nan 8.230 nan 0.000 0.509 65 Y N 1.877 122.224 120.300 0.078 0.000 2.109 65 Y HA -0.144 4.393 4.550 -0.021 0.000 0.285 65 Y C 2.368 178.240 175.900 -0.047 0.000 1.131 65 Y CA 2.217 60.075 58.100 -0.404 0.000 1.121 65 Y CB -0.455 37.716 38.460 -0.481 0.000 0.987 65 Y HN 0.242 nan 8.280 nan 0.000 0.495 66 D N -0.534 120.003 120.400 0.228 0.000 2.095 66 D HA -0.298 4.329 4.640 -0.022 0.000 0.192 66 D C 1.962 178.372 176.300 0.184 0.000 0.990 66 D CA 2.006 56.129 54.000 0.206 0.000 0.836 66 D CB -0.745 40.182 40.800 0.212 0.000 0.979 66 D HN 0.482 nan 8.370 nan 0.000 0.447 67 H N -1.311 117.845 119.070 0.143 0.000 2.538 67 H HA -0.178 4.365 4.556 -0.022 0.000 0.295 67 H C 1.058 176.473 175.328 0.144 0.000 1.095 67 H CA 1.576 57.712 56.048 0.147 0.000 1.216 67 H CB -0.301 29.602 29.762 0.235 0.000 1.355 67 H HN 0.346 nan 8.280 nan 0.000 0.567 68 Y N -2.771 117.517 120.300 -0.020 0.000 2.430 68 Y HA 0.179 4.718 4.550 -0.019 0.000 0.254 68 Y C -0.107 175.923 175.900 0.218 0.000 1.088 68 Y CA -0.394 57.719 58.100 0.021 0.000 1.267 68 Y CB 0.920 39.452 38.460 0.120 0.000 1.204 68 Y HN -0.015 nan 8.280 nan 0.000 0.515 69 F N 0.353 120.102 119.950 -0.335 0.000 2.710 69 F HA 0.377 4.894 4.527 -0.018 0.000 0.345 69 F C -2.214 173.468 175.800 -0.197 0.000 1.362 69 F CA -3.340 54.448 58.000 -0.354 0.000 1.175 69 F CB 0.722 39.066 39.000 -1.093 0.000 1.561 69 F HN -0.110 nan 8.300 nan 0.000 0.593 70 P HA -0.008 nan 4.420 nan 0.000 0.212 70 P C 0.082 177.369 177.300 -0.023 0.000 1.180 70 P CA 1.452 64.521 63.100 -0.053 0.000 0.902 70 P CB 0.622 32.210 31.700 -0.186 0.000 0.778 71 I N -0.426 120.110 120.570 -0.057 0.000 2.371 71 I HA 0.184 4.341 4.170 -0.022 0.000 0.282 71 I C 0.443 176.509 176.117 -0.084 0.000 1.031 71 I CA -0.846 60.397 61.300 -0.096 0.000 1.180 71 I CB 0.928 38.789 38.000 -0.232 0.000 1.336 71 I HN -0.106 nan 8.210 nan 0.000 0.467 72 S N 3.928 119.606 115.700 -0.038 0.000 2.559 72 S HA 0.004 4.461 4.470 -0.022 0.000 0.282 72 S C 1.249 175.621 174.600 -0.380 0.000 1.336 72 S CA 0.079 58.222 58.200 -0.094 0.000 1.037 72 S CB 0.331 63.587 63.200 0.093 0.000 0.853 72 S HN 0.644 nan 8.310 nan 0.000 0.523 73 H N 0.933 119.459 119.070 -0.907 0.000 2.321 73 H HA -0.134 4.410 4.556 -0.021 0.000 0.295 73 H C 1.624 176.473 175.328 -0.798 0.000 1.102 73 H CA 1.729 57.162 56.048 -1.026 0.000 1.266 73 H CB -0.162 29.015 29.762 -0.975 0.000 1.363 73 H HN 0.480 nan 8.280 nan 0.000 0.492 74 I N 0.860 120.948 120.570 -0.804 0.000 3.001 74 I HA -0.123 4.034 4.170 -0.022 0.000 0.268 74 I C 1.981 177.990 176.117 -0.179 0.000 1.267 74 I CA 1.030 62.090 61.300 -0.400 0.000 1.472 74 I CB -0.342 37.292 38.000 -0.610 0.000 1.089 74 I HN 0.023 nan 8.210 nan 0.000 0.468 75 R N -1.262 119.094 120.500 -0.241 0.000 2.254 75 R HA 0.174 4.501 4.340 -0.022 0.000 0.195 75 R C 2.027 178.184 176.300 -0.238 0.000 0.957 75 R CA 0.283 56.278 56.100 -0.175 0.000 1.024 75 R CB 0.128 30.338 30.300 -0.150 0.000 0.952 75 R HN 0.270 nan 8.270 nan 0.000 0.484 76 L N -1.061 119.930 121.223 -0.387 0.000 2.022 76 L HA -0.102 4.225 4.340 -0.022 0.000 0.204 76 L C 1.628 178.448 176.870 -0.084 0.000 1.076 76 L CA 1.508 56.036 54.840 -0.520 0.000 0.749 76 L CB -0.465 40.867 42.059 -1.212 0.000 0.903 76 L HN 0.343 nan 8.230 nan 0.000 0.439 77 W N -0.001 121.428 121.300 0.215 0.000 2.274 77 W HA -0.368 4.278 4.660 -0.022 0.000 0.314 77 W C 2.607 179.135 176.519 0.016 0.000 1.254 77 W CA 0.655 58.064 57.345 0.106 0.000 1.265 77 W CB -0.460 28.994 29.460 -0.009 0.000 1.141 77 W HN 0.282 nan 8.180 nan 0.000 0.505 78 A N 0.090 123.021 122.820 0.185 0.000 1.855 78 A HA -0.170 4.137 4.320 -0.022 0.000 0.215 78 A C 1.886 179.521 177.584 0.085 0.000 1.191 78 A CA 1.573 53.657 52.037 0.079 0.000 0.613 78 A CB -1.129 17.875 19.000 0.007 0.000 0.829 78 A HN 0.282 nan 8.150 nan 0.000 0.442 79 L N -0.807 120.436 121.223 0.033 0.000 2.043 79 L HA -0.301 4.026 4.340 -0.022 0.000 0.212 79 L C 2.890 179.988 176.870 0.380 0.000 1.075 79 L CA 1.987 56.877 54.840 0.083 0.000 0.752 79 L CB -0.473 41.453 42.059 -0.221 0.000 0.891 79 L HN 0.603 nan 8.230 nan 0.000 0.432 80 Q N -0.091 119.988 119.800 0.467 0.000 1.985 80 Q HA -0.248 4.079 4.340 -0.022 0.000 0.207 80 Q C 2.265 178.425 176.000 0.267 0.000 0.996 80 Q CA 1.820 57.969 55.803 0.577 0.000 0.851 80 Q CB -0.149 28.941 28.738 0.587 0.000 0.921 80 Q HN 0.376 nan 8.270 nan 0.000 0.418 81 L N 0.460 121.781 121.223 0.164 0.000 2.261 81 L HA -0.200 4.127 4.340 -0.022 0.000 0.216 81 L C 2.262 179.175 176.870 0.072 0.000 1.114 81 L CA 1.234 56.073 54.840 -0.002 0.000 0.777 81 L CB -0.715 41.269 42.059 -0.125 0.000 0.910 81 L HN 0.448 nan 8.230 nan 0.000 0.440 82 I N -1.406 119.252 120.570 0.146 0.000 2.162 82 I HA -0.274 3.883 4.170 -0.022 0.000 0.238 82 I C 2.407 178.629 176.117 0.174 0.000 1.076 82 I CA 1.099 62.490 61.300 0.151 0.000 1.353 82 I CB -0.292 37.799 38.000 0.151 0.000 1.063 82 I HN 0.000 nan 8.210 nan 0.000 0.408 83 F N 0.542 120.440 119.950 -0.086 0.000 2.075 83 F HA -0.187 4.327 4.527 -0.021 0.000 0.297 83 F C 2.468 178.249 175.800 -0.032 0.000 1.113 83 F CA 1.328 59.151 58.000 -0.294 0.000 1.218 83 F CB -1.016 37.474 39.000 -0.850 0.000 0.984 83 F HN -0.211 nan 8.300 nan 0.000 0.472 84 V N -1.215 118.838 119.914 0.232 0.000 2.867 84 V HA -0.243 3.864 4.120 -0.022 0.000 0.260 84 V C 2.404 178.704 176.094 0.343 0.000 1.099 84 V CA 1.831 64.300 62.300 0.281 0.000 1.122 84 V CB -0.702 31.247 31.823 0.210 0.000 0.708 84 V HN 0.380 nan 8.190 nan 0.000 0.490 85 S N -0.859 115.047 115.700 0.343 0.000 2.414 85 S HA -0.149 4.308 4.470 -0.022 0.000 0.227 85 S C 2.087 176.769 174.600 0.136 0.000 1.022 85 S CA 1.726 60.157 58.200 0.386 0.000 0.958 85 S CB -0.159 63.294 63.200 0.423 0.000 0.797 85 S HN 0.668 nan 8.310 nan 0.000 0.493 86 T N 2.880 117.476 114.554 0.071 0.000 2.652 86 T HA -0.034 4.303 4.350 -0.022 0.000 0.267 86 T C -0.738 173.964 174.700 0.002 0.000 1.039 86 T CA 1.654 63.745 62.100 -0.015 0.000 1.153 86 T CB -1.347 67.436 68.868 -0.142 0.000 0.863 86 T HN 0.417 nan 8.240 nan 0.000 0.428 87 P HA -0.032 nan 4.420 nan 0.000 0.215 87 P C 1.505 178.781 177.300 -0.040 0.000 1.153 87 P CA 1.325 64.437 63.100 0.020 0.000 0.853 87 P CB -0.243 31.477 31.700 0.034 0.000 0.788 88 A N -0.649 122.129 122.820 -0.071 0.000 1.908 88 A HA -0.172 4.135 4.320 -0.022 0.000 0.218 88 A C 2.160 179.690 177.584 -0.090 0.000 1.181 88 A CA 1.615 53.567 52.037 -0.142 0.000 0.627 88 A CB -1.553 17.292 19.000 -0.259 0.000 0.818 88 A HN 0.156 nan 8.150 nan 0.000 0.445 89 L N -0.738 120.456 121.223 -0.048 0.000 2.477 89 L HA 0.103 4.430 4.340 -0.022 0.000 0.220 89 L C 2.274 179.152 176.870 0.014 0.000 1.106 89 L CA 0.013 54.846 54.840 -0.012 0.000 0.851 89 L CB -0.068 41.992 42.059 0.002 0.000 0.994 89 L HN 0.410 nan 8.230 nan 0.000 0.462 90 L N -0.338 120.891 121.223 0.010 0.000 2.072 90 L HA -0.101 4.226 4.340 -0.022 0.000 0.205 90 L C 2.363 179.282 176.870 0.082 0.000 1.079 90 L CA 1.398 56.254 54.840 0.027 0.000 0.752 90 L CB -0.117 41.947 42.059 0.010 0.000 0.906 90 L HN 0.029 nan 8.230 nan 0.000 0.436 91 V N 0.850 120.810 119.914 0.076 0.000 2.229 91 V HA -0.243 3.864 4.120 -0.022 0.000 0.243 91 V C 2.968 179.152 176.094 0.151 0.000 1.042 91 V CA 1.703 64.088 62.300 0.141 0.000 1.000 91 V CB -1.118 30.748 31.823 0.072 0.000 0.637 91 V HN 0.564 nan 8.190 nan 0.000 0.446 92 A N -0.884 121.987 122.820 0.086 0.000 2.042 92 A HA -0.337 3.970 4.320 -0.022 0.000 0.222 92 A C 2.119 179.770 177.584 0.113 0.000 1.167 92 A CA 2.732 54.822 52.037 0.087 0.000 0.649 92 A CB -0.588 18.439 19.000 0.046 0.000 0.809 92 A HN 0.511 nan 8.150 nan 0.000 0.457 93 M N -1.686 117.984 119.600 0.116 0.000 2.236 93 M HA -0.011 4.456 4.480 -0.022 0.000 0.266 93 M C 1.889 178.313 176.300 0.207 0.000 1.070 93 M CA 1.905 57.280 55.300 0.126 0.000 1.137 93 M CB -0.604 32.039 32.600 0.073 0.000 1.378 93 M HN 0.652 nan 8.290 nan 0.000 0.426 94 H N -1.300 117.836 119.070 0.109 0.000 2.456 94 H HA -0.101 4.442 4.556 -0.022 0.000 0.296 94 H C 1.878 177.333 175.328 0.211 0.000 1.079 94 H CA 1.414 57.554 56.048 0.153 0.000 1.322 94 H CB 0.337 30.177 29.762 0.129 0.000 1.388 94 H HN 0.295 nan 8.280 nan 0.000 0.538 95 V N 0.700 120.696 119.914 0.136 0.000 2.256 95 V HA -0.072 4.036 4.120 -0.022 0.000 0.240 95 V C 2.624 178.802 176.094 0.139 0.000 1.036 95 V CA 1.543 63.900 62.300 0.096 0.000 1.008 95 V CB -0.769 31.142 31.823 0.147 0.000 0.648 95 V HN 0.555 nan 8.190 nan 0.000 0.453 96 A N -1.727 121.187 122.820 0.157 0.000 2.131 96 A HA -0.235 4.072 4.320 -0.022 0.000 0.220 96 A C 1.983 179.679 177.584 0.188 0.000 1.158 96 A CA 2.185 54.313 52.037 0.152 0.000 0.665 96 A CB -0.701 18.373 19.000 0.123 0.000 0.795 96 A HN 0.821 nan 8.150 nan 0.000 0.460 97 Y N -0.400 119.953 120.300 0.088 0.000 2.190 97 Y HA 0.046 4.583 4.550 -0.021 0.000 0.290 97 Y C 2.488 178.466 175.900 0.130 0.000 1.115 97 Y CA 1.367 59.528 58.100 0.100 0.000 1.107 97 Y CB -0.244 38.279 38.460 0.105 0.000 1.033 97 Y HN 0.149 nan 8.280 nan 0.000 0.502 98 R N 0.136 120.748 120.500 0.187 0.000 2.127 98 R HA -0.174 4.153 4.340 -0.022 0.000 0.238 98 R C 2.458 178.772 176.300 0.024 0.000 1.134 98 R CA 1.560 57.701 56.100 0.069 0.000 0.975 98 R CB -0.279 30.061 30.300 0.067 0.000 0.865 98 R HN 0.338 nan 8.270 nan 0.000 0.447 99 R N -0.183 120.349 120.500 0.054 0.000 2.073 99 R HA -0.131 4.196 4.340 -0.022 0.000 0.229 99 R C 2.379 178.705 176.300 0.044 0.000 1.120 99 R CA 1.234 57.366 56.100 0.053 0.000 0.967 99 R CB -0.293 30.053 30.300 0.077 0.000 0.862 99 R HN 0.339 nan 8.270 nan 0.000 0.436 100 H N 0.357 119.405 119.070 -0.037 0.000 2.423 100 H HA -0.126 4.417 4.556 -0.021 0.000 0.297 100 H C 1.577 176.833 175.328 -0.119 0.000 1.075 100 H CA 1.886 57.897 56.048 -0.061 0.000 1.342 100 H CB 0.335 30.067 29.762 -0.050 0.000 1.395 100 H HN 0.248 nan 8.280 nan 0.000 0.530 101 E N 0.980 121.120 120.200 -0.100 0.000 2.001 101 E HA -0.101 4.236 4.350 -0.022 0.000 0.193 101 E C 2.402 178.898 176.600 -0.172 0.000 0.994 101 E CA 1.381 57.663 56.400 -0.196 0.000 0.815 101 E CB 0.017 29.540 29.700 -0.295 0.000 0.770 101 E HN 0.371 nan 8.360 nan 0.000 0.453 102 K N 0.536 120.903 120.400 -0.055 0.000 2.113 102 K HA -0.229 4.078 4.320 -0.022 0.000 0.208 102 K C 2.250 178.902 176.600 0.087 0.000 1.047 102 K CA 1.587 57.928 56.287 0.090 0.000 0.928 102 K CB -0.187 32.418 32.500 0.175 0.000 0.716 102 K HN 0.053 nan 8.250 nan 0.000 0.446 103 K N 1.210 121.600 120.400 -0.018 0.000 1.973 103 K HA -0.134 4.173 4.320 -0.022 0.000 0.210 103 K C 2.069 178.609 176.600 -0.100 0.000 1.045 103 K CA 1.240 57.505 56.287 -0.036 0.000 0.937 103 K CB -0.012 32.447 32.500 -0.068 0.000 0.721 103 K HN -0.047 nan 8.250 nan 0.000 0.438 104 R N 0.547 120.914 120.500 -0.222 0.000 2.323 104 R HA -0.001 4.326 4.340 -0.022 0.000 0.198 104 R C 1.167 177.331 176.300 -0.227 0.000 0.988 104 R CA 0.597 56.558 56.100 -0.232 0.000 1.041 104 R CB 0.254 30.347 30.300 -0.345 0.000 0.926 104 R HN 0.181 nan 8.270 nan 0.000 0.476 105 K N -1.298 118.924 120.400 -0.297 0.000 2.365 105 K HA 0.084 4.391 4.320 -0.022 0.000 0.195 105 K C 0.266 176.534 176.600 -0.554 0.000 1.079 105 K CA 0.402 56.406 56.287 -0.473 0.000 0.979 105 K CB 0.543 32.636 32.500 -0.679 0.000 0.929 105 K HN 0.054 nan 8.250 nan 0.000 0.523 106 F N 0.049 119.967 119.950 -0.054 0.000 2.654 106 F HA 0.277 4.791 4.527 -0.022 0.000 0.303 106 F C 1.419 177.195 175.800 -0.041 0.000 1.099 106 F CA -0.383 57.592 58.000 -0.041 0.000 1.270 106 F CB 0.110 39.088 39.000 -0.038 0.000 1.024 106 F HN -0.104 nan 8.300 nan 0.000 0.548 107 I N -0.439 120.163 120.570 0.054 0.000 2.867 107 I HA -0.078 4.079 4.170 -0.022 0.000 0.265 107 I C 1.835 177.957 176.117 0.008 0.000 1.162 107 I CA 1.172 62.486 61.300 0.023 0.000 1.471 107 I CB 0.125 38.117 38.000 -0.014 0.000 1.123 107 I HN 0.003 nan 8.210 nan 0.000 0.440 108 K N 0.058 120.451 120.400 -0.013 0.000 2.306 108 K HA 0.387 4.694 4.320 -0.022 0.000 0.200 108 K C 0.545 177.144 176.600 -0.002 0.000 1.083 108 K CA 0.576 56.855 56.287 -0.014 0.000 0.959 108 K CB 0.901 33.382 32.500 -0.032 0.000 0.994 108 K HN 0.403 nan 8.250 nan 0.000 0.492 126 V N 0.475 120.330 119.914 -0.098 0.000 2.951 126 V HA -0.027 4.080 4.120 -0.022 0.000 0.255 126 V C 1.782 177.835 176.094 -0.068 0.000 1.088 126 V CA 1.293 63.540 62.300 -0.088 0.000 1.109 126 V CB -0.219 31.557 31.823 -0.078 0.000 0.724 126 V HN 0.101 nan 8.190 nan 0.000 0.471 127 R N -0.620 119.847 120.500 -0.056 0.000 2.308 127 R HA 0.367 4.694 4.340 -0.022 0.000 0.202 127 R C 1.749 178.047 176.300 -0.004 0.000 0.898 127 R CA 0.336 56.427 56.100 -0.014 0.000 1.046 127 R CB -0.208 30.091 30.300 -0.002 0.000 1.026 127 R HN 0.463 nan 8.270 nan 0.000 0.512 128 I N -0.121 120.411 120.570 -0.063 0.000 2.406 128 I HA -0.103 4.054 4.170 -0.022 0.000 0.249 128 I C 1.776 177.785 176.117 -0.180 0.000 1.122 128 I CA 1.202 62.443 61.300 -0.100 0.000 1.431 128 I CB 0.215 38.122 38.000 -0.155 0.000 1.087 128 I HN 0.247 nan 8.210 nan 0.000 0.424 129 E N -0.046 120.010 120.200 -0.240 0.000 2.318 129 E HA -0.041 4.296 4.350 -0.022 0.000 0.193 129 E C 1.898 178.535 176.600 0.061 0.000 0.998 129 E CA 0.643 56.883 56.400 -0.267 0.000 0.859 129 E CB 0.182 29.679 29.700 -0.339 0.000 0.812 129 E HN 0.559 nan 8.360 nan 0.000 0.492 130 G N 0.456 109.283 108.800 0.046 0.000 2.605 130 G HA2 -0.195 3.752 3.960 -0.022 0.000 0.215 130 G HA3 -0.195 3.752 3.960 -0.022 0.000 0.215 130 G C 1.610 176.649 174.900 0.231 0.000 1.279 130 G CA 0.700 45.855 45.100 0.093 0.000 0.831 130 G HN 0.188 nan 8.290 nan 0.000 0.560 131 S N 0.047 115.871 115.700 0.208 0.000 2.359 131 S HA -0.051 4.406 4.470 -0.022 0.000 0.224 131 S C 2.201 177.037 174.600 0.394 0.000 1.035 131 S CA 0.855 59.232 58.200 0.296 0.000 1.018 131 S CB -0.263 63.071 63.200 0.223 0.000 0.876 131 S HN 0.138 nan 8.310 nan 0.000 0.448 132 L N -0.251 121.182 121.223 0.349 0.000 2.127 132 L HA 0.161 4.488 4.340 -0.022 0.000 0.203 132 L C 1.867 179.095 176.870 0.597 0.000 1.080 132 L CA 1.245 56.339 54.840 0.423 0.000 0.768 132 L CB -1.075 41.224 42.059 0.400 0.000 0.924 132 L HN 0.553 nan 8.230 nan 0.000 0.444 133 W N -1.573 119.824 121.300 0.162 0.000 2.611 133 W HA -0.245 4.402 4.660 -0.021 0.000 0.251 133 W C 2.329 179.048 176.519 0.334 0.000 1.265 133 W CA -0.031 57.414 57.345 0.166 0.000 1.295 133 W CB -0.050 29.470 29.460 0.100 0.000 1.129 133 W HN 0.378 nan 8.180 nan 0.000 0.630 134 W N 1.258 122.740 121.300 0.303 0.000 2.525 134 W HA -0.185 4.462 4.660 -0.021 0.000 0.288 134 W C 2.464 179.074 176.519 0.151 0.000 1.200 134 W CA 1.952 59.412 57.345 0.192 0.000 1.349 134 W CB -0.247 29.306 29.460 0.154 0.000 1.102 134 W HN -0.226 nan 8.180 nan 0.000 0.558 135 T N -2.244 112.430 114.554 0.201 0.000 2.867 135 T HA -0.320 4.017 4.350 -0.022 0.000 0.268 135 T C 1.602 176.296 174.700 -0.010 0.000 1.057 135 T CA 1.404 63.529 62.100 0.042 0.000 1.136 135 T CB -1.300 67.704 68.868 0.228 0.000 0.874 135 T HN 0.297 nan 8.240 nan 0.000 0.466 136 Y N 1.655 121.918 120.300 -0.061 0.000 2.224 136 Y HA -0.127 4.410 4.550 -0.021 0.000 0.289 136 Y C 2.825 178.598 175.900 -0.211 0.000 1.146 136 Y CA 1.748 59.748 58.100 -0.166 0.000 1.182 136 Y CB -0.602 37.676 38.460 -0.303 0.000 0.983 136 Y HN 0.218 nan 8.280 nan 0.000 0.524 137 T N -1.330 113.214 114.554 -0.016 0.000 2.777 137 T HA -0.162 4.175 4.350 -0.022 0.000 0.266 137 T C 2.128 176.618 174.700 -0.350 0.000 1.040 137 T CA 1.699 63.699 62.100 -0.167 0.000 1.141 137 T CB -0.398 68.337 68.868 -0.221 0.000 0.868 137 T HN 0.357 nan 8.240 nan 0.000 0.444 138 S N 0.335 115.738 115.700 -0.494 0.000 2.428 138 S HA -0.031 4.426 4.470 -0.022 0.000 0.230 138 S C 2.233 176.588 174.600 -0.408 0.000 1.014 138 S CA 1.081 58.966 58.200 -0.525 0.000 0.957 138 S CB -0.361 62.446 63.200 -0.656 0.000 0.784 138 S HN 0.595 nan 8.310 nan 0.000 0.499 139 S N 1.896 117.416 115.700 -0.300 0.000 2.343 139 S HA -0.066 4.391 4.470 -0.022 0.000 0.219 139 S C 1.802 176.268 174.600 -0.223 0.000 1.033 139 S CA 1.203 59.283 58.200 -0.200 0.000 1.014 139 S CB -0.564 62.471 63.200 -0.275 0.000 0.915 139 S HN 0.514 nan 8.310 nan 0.000 0.435 140 I N 0.585 120.950 120.570 -0.341 0.000 2.236 140 I HA -0.183 3.974 4.170 -0.022 0.000 0.249 140 I C 2.228 178.255 176.117 -0.150 0.000 1.102 140 I CA 1.760 62.900 61.300 -0.267 0.000 1.365 140 I CB -0.451 37.388 38.000 -0.268 0.000 1.051 140 I HN 0.400 nan 8.210 nan 0.000 0.420 141 F N 1.152 120.925 119.950 -0.296 0.000 2.102 141 F HA -0.255 4.259 4.527 -0.021 0.000 0.298 141 F C 2.146 177.811 175.800 -0.224 0.000 1.105 141 F CA 1.560 59.389 58.000 -0.284 0.000 1.239 141 F CB -0.397 38.368 39.000 -0.392 0.000 0.991 141 F HN -0.109 nan 8.300 nan 0.000 0.474 142 F N 1.465 121.197 119.950 -0.362 0.000 2.095 142 F HA -0.165 4.350 4.527 -0.021 0.000 0.298 142 F C 2.492 177.918 175.800 -0.623 0.000 1.104 142 F CA 1.664 59.299 58.000 -0.609 0.000 1.232 142 F CB -1.274 37.458 39.000 -0.447 0.000 0.987 142 F HN -0.043 nan 8.300 nan 0.000 0.475 143 R N -0.049 120.359 120.500 -0.152 0.000 2.094 143 R HA -0.175 4.152 4.340 -0.022 0.000 0.239 143 R C 1.906 178.126 176.300 -0.134 0.000 1.137 143 R CA 2.114 58.156 56.100 -0.096 0.000 0.943 143 R CB -1.274 28.978 30.300 -0.080 0.000 0.850 143 R HN 0.212 nan 8.270 nan 0.000 0.433 144 V N 0.665 120.460 119.914 -0.199 0.000 2.970 144 V HA -0.096 4.011 4.120 -0.022 0.000 0.260 144 V C 2.130 178.065 176.094 -0.266 0.000 1.100 144 V CA 1.105 63.292 62.300 -0.188 0.000 1.122 144 V CB -0.588 31.136 31.823 -0.165 0.000 0.721 144 V HN 0.288 nan 8.190 nan 0.000 0.483 145 I N -0.788 119.517 120.570 -0.441 0.000 2.439 145 I HA -0.142 4.015 4.170 -0.022 0.000 0.251 145 I C 2.192 178.174 176.117 -0.224 0.000 1.139 145 I CA 1.629 62.656 61.300 -0.454 0.000 1.438 145 I CB 0.052 37.651 38.000 -0.669 0.000 1.085 145 I HN 0.218 nan 8.210 nan 0.000 0.427 146 F N 0.242 120.055 119.950 -0.230 0.000 2.123 146 F HA -0.120 4.395 4.527 -0.021 0.000 0.289 146 F C 2.514 178.102 175.800 -0.353 0.000 1.099 146 F CA 0.125 57.910 58.000 -0.358 0.000 1.234 146 F CB -0.330 38.481 39.000 -0.314 0.000 1.034 146 F HN -0.110 nan 8.300 nan 0.000 0.479 147 E N 0.577 120.781 120.200 0.007 0.000 2.253 147 E HA -0.262 4.075 4.350 -0.022 0.000 0.202 147 E C 1.895 178.522 176.600 0.045 0.000 1.014 147 E CA 1.296 57.710 56.400 0.024 0.000 0.823 147 E CB -0.210 29.506 29.700 0.026 0.000 0.736 147 E HN 0.403 nan 8.360 nan 0.000 0.478 148 A N -0.240 122.586 122.820 0.010 0.000 2.140 148 A HA 0.364 4.671 4.320 -0.022 0.000 0.209 148 A C 2.179 179.821 177.584 0.097 0.000 1.181 148 A CA 0.764 52.825 52.037 0.039 0.000 0.824 148 A CB 0.169 19.154 19.000 -0.025 0.000 0.879 148 A HN 0.203 nan 8.150 nan 0.000 0.480 149 A N -0.459 122.403 122.820 0.070 0.000 1.930 149 A HA 0.092 4.399 4.320 -0.022 0.000 0.217 149 A C 1.805 179.635 177.584 0.411 0.000 1.175 149 A CA 1.421 53.552 52.037 0.158 0.000 0.627 149 A CB -0.540 18.525 19.000 0.109 0.000 0.815 149 A HN 0.400 nan 8.150 nan 0.000 0.443 150 F N -1.338 118.676 119.950 0.106 0.000 2.188 150 F HA 0.058 4.572 4.527 -0.021 0.000 0.289 150 F C 2.216 178.134 175.800 0.197 0.000 1.082 150 F CA 0.883 58.940 58.000 0.096 0.000 1.282 150 F CB -1.307 37.739 39.000 0.077 0.000 1.060 150 F HN 0.279 nan 8.300 nan 0.000 0.493 151 M N -0.063 119.781 119.600 0.406 0.000 2.195 151 M HA -0.331 4.136 4.480 -0.022 0.000 0.254 151 M C 1.996 178.473 176.300 0.295 0.000 1.083 151 M CA 1.809 57.289 55.300 0.299 0.000 1.069 151 M CB -1.092 31.613 32.600 0.174 0.000 1.364 151 M HN 0.235 nan 8.290 nan 0.000 0.403 152 Y N -0.388 120.009 120.300 0.161 0.000 2.092 152 Y HA -0.156 4.382 4.550 -0.021 0.000 0.282 152 Y C 2.119 178.102 175.900 0.138 0.000 1.126 152 Y CA 2.267 60.442 58.100 0.124 0.000 1.111 152 Y CB -0.891 37.619 38.460 0.082 0.000 0.987 152 Y HN 0.041 nan 8.280 nan 0.000 0.489 153 V N 0.144 120.115 119.914 0.094 0.000 2.231 153 V HA -0.378 3.729 4.120 -0.022 0.000 0.248 153 V C 2.258 178.268 176.094 -0.140 0.000 1.054 153 V CA 2.347 64.573 62.300 -0.123 0.000 1.015 153 V CB -1.051 30.685 31.823 -0.145 0.000 0.638 153 V HN 0.487 nan 8.190 nan 0.000 0.444 154 F N -1.875 117.989 119.950 -0.143 0.000 2.380 154 F HA -0.270 4.244 4.527 -0.022 0.000 0.299 154 F C 1.950 177.727 175.800 -0.039 0.000 1.064 154 F CA 1.749 59.631 58.000 -0.196 0.000 1.432 154 F CB -0.054 38.776 39.000 -0.284 0.000 1.089 154 F HN 0.217 nan 8.300 nan 0.000 0.562 155 Y N -2.631 117.688 120.300 0.031 0.000 2.581 155 Y HA 0.086 4.624 4.550 -0.021 0.000 0.271 155 Y C 1.730 177.564 175.900 -0.109 0.000 1.100 155 Y CA 0.333 58.441 58.100 0.013 0.000 1.281 155 Y CB 0.150 38.625 38.460 0.025 0.000 1.237 155 Y HN -0.246 nan 8.280 nan 0.000 0.514 156 V N -0.604 119.216 119.914 -0.156 0.000 2.575 156 V HA -0.185 3.923 4.120 -0.022 0.000 0.242 156 V C 2.079 178.007 176.094 -0.276 0.000 1.045 156 V CA 1.545 63.675 62.300 -0.283 0.000 1.065 156 V CB -0.261 31.215 31.823 -0.580 0.000 0.717 156 V HN 0.352 nan 8.190 nan 0.000 0.467 157 M N -0.141 119.265 119.600 -0.323 0.000 2.159 157 M HA -0.110 4.357 4.480 -0.022 0.000 0.263 157 M C 0.773 176.710 176.300 -0.606 0.000 1.063 157 M CA 1.967 56.980 55.300 -0.478 0.000 1.110 157 M CB -0.184 32.075 32.600 -0.568 0.000 1.374 157 M HN 0.355 nan 8.290 nan 0.000 0.411 158 Y N 1.585 121.702 120.300 -0.304 0.000 2.793 158 Y HA 0.208 4.745 4.550 -0.022 0.000 0.374 158 Y C -0.246 175.525 175.900 -0.215 0.000 1.135 158 Y CA -1.066 56.870 58.100 -0.272 0.000 1.451 158 Y CB -0.385 37.922 38.460 -0.255 0.000 1.541 158 Y HN 0.199 nan 8.280 nan 0.000 0.546 159 D N 1.565 121.875 120.400 -0.151 0.000 2.755 159 D HA -0.189 4.438 4.640 -0.022 0.000 0.227 159 D C 0.957 177.200 176.300 -0.095 0.000 1.211 159 D CA 1.901 55.826 54.000 -0.125 0.000 0.663 159 D CB -0.681 40.047 40.800 -0.120 0.000 0.983 159 D HN 0.897 nan 8.370 nan 0.000 0.407 160 G N 0.271 109.011 108.800 -0.101 0.000 2.545 160 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.216 160 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.216 160 G C 0.356 175.139 174.900 -0.195 0.000 1.314 160 G CA 0.025 45.067 45.100 -0.097 0.000 0.906 160 G HN 0.547 nan 8.290 nan 0.000 0.563 161 F N 0.845 120.614 119.950 -0.302 0.000 2.695 161 F HA 0.676 5.191 4.527 -0.020 0.000 0.303 161 F C 1.067 176.798 175.800 -0.115 0.000 1.091 161 F CA 0.805 58.546 58.000 -0.432 0.000 1.300 161 F CB 0.007 38.733 39.000 -0.457 0.000 1.071 161 F HN 1.164 nan 8.300 nan 0.000 0.578 162 S N 1.260 116.684 115.700 -0.459 0.000 3.144 162 S HA 0.737 5.195 4.470 -0.022 0.000 0.325 162 S C -0.683 173.846 174.600 -0.118 0.000 1.161 162 S CA -0.744 57.303 58.200 -0.256 0.000 0.920 162 S CB 1.619 64.563 63.200 -0.426 0.000 1.340 162 S HN 0.374 nan 8.310 nan 0.000 0.681 163 M N 0.231 119.790 119.600 -0.068 0.000 2.457 163 M HA 0.618 5.085 4.480 -0.022 0.000 0.300 163 M C -1.258 175.036 176.300 -0.010 0.000 1.141 163 M CA -0.668 54.626 55.300 -0.010 0.000 0.901 163 M CB 1.868 34.487 32.600 0.031 0.000 1.687 163 M HN 0.665 nan 8.290 nan 0.000 0.449 164 Q N 1.398 121.207 119.800 0.015 0.000 2.396 164 Q HA 0.392 4.719 4.340 -0.022 0.000 0.221 164 Q C 0.569 176.577 176.000 0.013 0.000 1.025 164 Q CA -0.511 55.291 55.803 -0.002 0.000 0.946 164 Q CB 1.240 29.973 28.738 -0.008 0.000 1.224 164 Q HN 0.697 nan 8.270 nan 0.000 0.539 165 R N -0.278 120.221 120.500 -0.002 0.000 2.075 165 R HA -0.002 4.325 4.340 -0.022 0.000 0.232 165 R C 0.537 176.819 176.300 -0.030 0.000 1.126 165 R CA 0.910 57.025 56.100 0.025 0.000 0.963 165 R CB -0.169 30.167 30.300 0.060 0.000 0.858 165 R HN 0.587 nan 8.270 nan 0.000 0.435 166 L N -2.389 118.713 121.223 -0.202 0.000 2.354 166 L HA 0.705 5.032 4.340 -0.022 0.000 0.264 166 L C -0.850 175.814 176.870 -0.343 0.000 1.008 166 L CA -0.851 53.638 54.840 -0.584 0.000 0.819 166 L CB 2.156 43.504 42.059 -1.186 0.000 1.339 166 L HN -0.324 nan 8.230 nan 0.000 0.420 167 V N 1.993 121.685 119.914 -0.371 0.000 2.769 167 V HA 0.546 4.653 4.120 -0.022 0.000 0.312 167 V C -0.568 175.336 176.094 -0.316 0.000 1.061 167 V CA -0.683 61.476 62.300 -0.234 0.000 0.931 167 V CB 2.244 33.969 31.823 -0.164 0.000 1.010 167 V HN 0.854 nan 8.190 nan 0.000 0.433 168 K N 3.933 124.219 120.400 -0.190 0.000 2.266 168 K HA 0.430 4.737 4.320 -0.022 0.000 0.274 168 K C -0.748 175.774 176.600 -0.130 0.000 1.090 168 K CA 0.058 56.256 56.287 -0.149 0.000 0.925 168 K CB 0.680 33.140 32.500 -0.066 0.000 1.225 168 K HN 0.723 nan 8.250 nan 0.000 0.458 169 c N 3.589 122.067 118.600 -0.203 0.000 2.295 169 c HA 0.369 4.926 4.570 -0.022 0.000 0.331 169 c C 0.867 174.957 174.090 -0.001 0.000 1.280 169 c CA -0.722 55.500 56.329 -0.178 0.000 1.746 169 c CB -0.251 42.069 42.510 -0.317 0.000 2.328 169 c HN 0.975 nan 8.230 nan 0.000 0.521 170 N N 3.512 122.291 118.700 0.132 0.000 2.279 170 N HA 0.165 4.892 4.740 -0.022 0.000 0.226 170 N C 0.628 176.197 175.510 0.100 0.000 1.126 170 N CA -0.121 52.993 53.050 0.106 0.000 0.846 170 N CB 0.235 38.799 38.487 0.129 0.000 1.050 170 N HN 0.920 nan 8.380 nan 0.000 0.502 171 A N 0.763 123.650 122.820 0.111 0.000 2.587 171 A HA -0.154 4.153 4.320 -0.022 0.000 0.233 171 A C 1.048 178.674 177.584 0.070 0.000 1.049 171 A CA -0.145 51.942 52.037 0.084 0.000 0.754 171 A CB -0.101 18.965 19.000 0.109 0.000 0.977 171 A HN 0.658 nan 8.150 nan 0.000 0.509 172 W N 4.189 125.455 121.300 -0.057 0.000 2.278 172 W HA -0.210 4.440 4.660 -0.017 0.000 0.336 172 W C -1.277 175.231 176.519 -0.018 0.000 1.322 172 W CA 2.972 60.292 57.345 -0.041 0.000 1.217 172 W CB -1.445 27.988 29.460 -0.044 0.000 1.140 172 W HN 0.547 nan 8.180 nan 0.000 0.465 173 P HA 0.126 nan 4.420 nan 0.000 0.255 173 P C -0.245 176.657 177.300 -0.663 0.000 1.357 173 P CA 0.072 62.225 63.100 -1.579 0.000 0.839 173 P CB -0.992 29.665 31.700 -1.739 0.000 1.356 174 c N 1.399 119.776 118.600 -0.372 0.000 2.534 174 c HA 0.371 4.928 4.570 -0.022 0.000 0.385 174 c C -2.094 171.892 174.090 -0.174 0.000 1.264 174 c CA -1.587 54.614 56.329 -0.213 0.000 2.342 174 c CB 0.116 42.552 42.510 -0.123 0.000 2.564 174 c HN 0.186 nan 8.230 nan 0.000 0.603 175 P HA 0.176 nan 4.420 nan 0.000 0.275 175 P C 0.063 177.331 177.300 -0.053 0.000 1.276 175 P CA 0.712 63.763 63.100 -0.082 0.000 0.782 175 P CB 0.116 31.774 31.700 -0.070 0.000 0.851 176 N N 1.078 119.759 118.700 -0.032 0.000 1.175 176 N HA -0.182 4.545 4.740 -0.022 0.000 0.114 176 N C -0.282 175.219 175.510 -0.015 0.000 0.804 176 N CA 0.998 54.041 53.050 -0.012 0.000 0.858 176 N CB -1.954 36.527 38.487 -0.010 0.000 1.032 176 N HN 0.286 nan 8.380 nan 0.000 0.617 177 T N 1.700 116.246 114.554 -0.013 0.000 2.733 177 T HA 0.566 4.903 4.350 -0.022 0.000 0.294 177 T C 0.313 174.991 174.700 -0.036 0.000 0.956 177 T CA -0.582 61.509 62.100 -0.016 0.000 0.987 177 T CB 0.708 69.572 68.868 -0.006 0.000 0.920 177 T HN 0.543 nan 8.240 nan 0.000 0.470 178 V N 0.885 120.767 119.914 -0.054 0.000 2.881 178 V HA 0.742 4.849 4.120 -0.022 0.000 0.316 178 V C -0.567 175.465 176.094 -0.103 0.000 1.070 178 V CA -1.067 61.191 62.300 -0.070 0.000 0.976 178 V CB 1.845 33.620 31.823 -0.079 0.000 1.038 178 V HN 0.536 nan 8.190 nan 0.000 0.446 179 D N 1.001 121.344 120.400 -0.095 0.000 2.294 179 D HA 0.760 5.387 4.640 -0.022 0.000 0.250 179 D C -0.484 175.695 176.300 -0.202 0.000 1.058 179 D CA 0.088 53.992 54.000 -0.160 0.000 0.950 179 D CB 1.431 42.202 40.800 -0.048 0.000 1.158 179 D HN 0.986 nan 8.370 nan 0.000 0.453 180 c N 0.487 118.843 118.600 -0.406 0.000 3.241 180 c HA 0.632 5.189 4.570 -0.022 0.000 0.312 180 c C -1.291 172.404 174.090 -0.659 0.000 1.350 180 c CA -0.842 55.204 56.329 -0.471 0.000 1.415 180 c CB 0.840 42.909 42.510 -0.736 0.000 1.770 180 c HN 0.472 nan 8.230 nan 0.000 0.466 181 F N 0.613 120.236 119.950 -0.544 0.000 2.569 181 F HA 0.657 5.173 4.527 -0.020 0.000 0.312 181 F C 0.227 175.904 175.800 -0.206 0.000 1.109 181 F CA -0.681 57.149 58.000 -0.284 0.000 0.919 181 F CB 1.303 40.185 39.000 -0.197 0.000 1.211 181 F HN 0.338 nan 8.300 nan 0.000 0.446 182 V N 0.510 120.512 119.914 0.146 0.000 3.369 182 V HA 0.618 4.725 4.120 -0.022 0.000 0.309 182 V C 0.003 176.168 176.094 0.119 0.000 1.069 182 V CA -0.913 61.527 62.300 0.234 0.000 1.042 182 V CB 1.605 33.567 31.823 0.232 0.000 1.192 182 V HN 0.785 nan 8.190 nan 0.000 0.447 183 S N 1.398 117.134 115.700 0.060 0.000 2.451 183 S HA 0.434 4.891 4.470 -0.022 0.000 0.301 183 S C 0.369 174.905 174.600 -0.107 0.000 1.116 183 S CA -0.724 57.460 58.200 -0.027 0.000 1.093 183 S CB 0.855 64.026 63.200 -0.047 0.000 1.017 183 S HN 0.893 nan 8.310 nan 0.000 0.482 184 R N 0.147 120.585 120.500 -0.104 0.000 3.301 184 R HA -0.132 4.195 4.340 -0.022 0.000 0.249 184 R C -2.297 173.909 176.300 -0.157 0.000 0.964 184 R CA 0.606 56.620 56.100 -0.144 0.000 0.653 184 R CB -2.859 27.316 30.300 -0.208 0.000 1.043 184 R HN 0.516 nan 8.270 nan 0.000 0.454 185 P HA -0.190 nan 4.420 nan 0.000 0.223 185 P C 1.688 178.950 177.300 -0.063 0.000 1.144 185 P CA 1.949 65.009 63.100 -0.066 0.000 0.783 185 P CB 0.076 31.776 31.700 0.002 0.000 0.771 186 T N -2.665 111.852 114.554 -0.062 0.000 2.735 186 T HA -0.141 4.196 4.350 -0.022 0.000 0.256 186 T C 1.851 176.512 174.700 -0.065 0.000 1.042 186 T CA 1.024 63.100 62.100 -0.040 0.000 1.147 186 T CB -1.079 67.776 68.868 -0.022 0.000 0.865 186 T HN 0.096 nan 8.240 nan 0.000 0.421 187 E N 1.133 121.249 120.200 -0.140 0.000 2.171 187 E HA -0.211 4.126 4.350 -0.022 0.000 0.197 187 E C 2.260 178.690 176.600 -0.284 0.000 0.997 187 E CA 1.188 57.443 56.400 -0.243 0.000 0.810 187 E CB -0.099 29.401 29.700 -0.334 0.000 0.738 187 E HN 0.563 nan 8.360 nan 0.000 0.467 188 K N -0.630 119.608 120.400 -0.270 0.000 2.097 188 K HA -0.076 4.232 4.320 -0.022 0.000 0.205 188 K C 2.204 178.888 176.600 0.140 0.000 1.050 188 K CA 1.549 57.698 56.287 -0.231 0.000 0.938 188 K CB -0.012 32.200 32.500 -0.480 0.000 0.718 188 K HN 0.100 nan 8.250 nan 0.000 0.442 189 T N 0.975 115.588 114.554 0.099 0.000 2.735 189 T HA -0.086 4.252 4.350 -0.022 0.000 0.256 189 T C 1.961 176.807 174.700 0.244 0.000 1.042 189 T CA 0.933 63.146 62.100 0.189 0.000 1.147 189 T CB -0.197 68.729 68.868 0.097 0.000 0.865 189 T HN -0.103 nan 8.240 nan 0.000 0.421 190 V N 1.194 121.213 119.914 0.176 0.000 2.251 190 V HA -0.300 3.807 4.120 -0.022 0.000 0.259 190 V C 2.029 178.280 176.094 0.261 0.000 1.078 190 V CA 2.074 64.486 62.300 0.186 0.000 1.072 190 V CB -0.760 31.126 31.823 0.105 0.000 0.681 190 V HN 0.560 nan 8.190 nan 0.000 0.454 191 F N -0.503 119.431 119.950 -0.027 0.000 2.604 191 F HA -0.095 4.420 4.527 -0.020 0.000 0.298 191 F C 2.304 178.171 175.800 0.111 0.000 1.131 191 F CA 0.854 58.842 58.000 -0.020 0.000 1.457 191 F CB -0.211 38.819 39.000 0.049 0.000 1.095 191 F HN 0.206 nan 8.300 nan 0.000 0.574 192 T N -0.887 113.948 114.554 0.469 0.000 2.978 192 T HA -0.072 4.266 4.350 -0.022 0.000 0.262 192 T C 2.132 177.055 174.700 0.372 0.000 1.063 192 T CA 0.480 62.908 62.100 0.547 0.000 1.140 192 T CB -0.273 68.953 68.868 0.596 0.000 0.886 192 T HN -0.000 nan 8.240 nan 0.000 0.470 193 V N 1.286 121.413 119.914 0.353 0.000 2.214 193 V HA -0.153 3.954 4.120 -0.022 0.000 0.245 193 V C 2.179 178.440 176.094 0.279 0.000 1.047 193 V CA 1.785 64.292 62.300 0.344 0.000 0.998 193 V CB -0.705 31.358 31.823 0.400 0.000 0.633 193 V HN 0.314 nan 8.190 nan 0.000 0.446 194 F N -0.599 119.330 119.950 -0.035 0.000 2.043 194 F HA -0.273 4.241 4.527 -0.021 0.000 0.297 194 F C 2.518 178.183 175.800 -0.225 0.000 1.118 194 F CA 1.790 59.716 58.000 -0.123 0.000 1.202 194 F CB -0.949 37.926 39.000 -0.208 0.000 0.965 194 F HN 0.100 nan 8.300 nan 0.000 0.482 195 M N -1.443 118.014 119.600 -0.239 0.000 2.358 195 M HA -0.145 4.322 4.480 -0.022 0.000 0.264 195 M C 2.166 178.128 176.300 -0.563 0.000 1.064 195 M CA 1.229 56.079 55.300 -0.750 0.000 1.093 195 M CB -0.952 30.512 32.600 -1.894 0.000 1.401 195 M HN 0.191 nan 8.290 nan 0.000 0.440 196 I N 0.201 120.688 120.570 -0.139 0.000 3.035 196 I HA 0.028 4.185 4.170 -0.022 0.000 0.271 196 I C 2.333 178.474 176.117 0.041 0.000 1.190 196 I CA 0.556 61.925 61.300 0.114 0.000 1.472 196 I CB -0.311 37.882 38.000 0.321 0.000 1.116 196 I HN 0.104 nan 8.210 nan 0.000 0.443 197 A N -0.271 122.546 122.820 -0.004 0.000 1.841 197 A HA -0.129 4.178 4.320 -0.022 0.000 0.214 197 A C 2.293 179.819 177.584 -0.096 0.000 1.195 197 A CA 1.912 53.914 52.037 -0.058 0.000 0.611 197 A CB -1.197 17.735 19.000 -0.114 0.000 0.835 197 A HN 0.182 nan 8.150 nan 0.000 0.443 198 V N 0.069 119.906 119.914 -0.127 0.000 2.688 198 V HA -0.186 3.921 4.120 -0.022 0.000 0.256 198 V C 2.679 178.724 176.094 -0.083 0.000 1.084 198 V CA 2.152 64.371 62.300 -0.135 0.000 1.103 198 V CB -0.486 31.274 31.823 -0.105 0.000 0.688 198 V HN 0.625 nan 8.190 nan 0.000 0.480 199 S N -0.256 115.410 115.700 -0.056 0.000 2.461 199 S HA -0.022 4.435 4.470 -0.022 0.000 0.228 199 S C 1.938 176.542 174.600 0.008 0.000 1.005 199 S CA 1.198 59.403 58.200 0.008 0.000 0.942 199 S CB -0.083 63.172 63.200 0.092 0.000 0.776 199 S HN 0.666 nan 8.310 nan 0.000 0.514 200 G N 1.217 110.006 108.800 -0.018 0.000 2.417 200 G HA2 0.026 3.973 3.960 -0.022 0.000 0.212 200 G HA3 0.026 3.973 3.960 -0.022 0.000 0.212 200 G C 1.329 176.210 174.900 -0.033 0.000 1.187 200 G CA 0.391 45.474 45.100 -0.028 0.000 0.804 200 G HN 0.494 nan 8.290 nan 0.000 0.534 201 I N 0.686 121.225 120.570 -0.051 0.000 2.087 201 I HA -0.279 3.879 4.170 -0.022 0.000 0.240 201 I C 2.577 178.680 176.117 -0.022 0.000 1.054 201 I CA 0.945 62.217 61.300 -0.047 0.000 1.311 201 I CB -0.289 37.650 38.000 -0.102 0.000 1.024 201 I HN 0.153 nan 8.210 nan 0.000 0.402 202 C N 0.469 119.752 119.300 -0.028 0.000 2.443 202 C HA -0.060 4.387 4.460 -0.022 0.000 0.290 202 C C 2.588 177.584 174.990 0.009 0.000 1.476 202 C CA 0.482 59.503 59.018 0.004 0.000 1.772 202 C CB -1.363 26.388 27.740 0.019 0.000 1.714 202 C HN 0.426 nan 8.230 nan 0.000 0.562 203 I N -0.232 120.335 120.570 -0.004 0.000 2.339 203 I HA -0.123 4.034 4.170 -0.022 0.000 0.245 203 I C 2.308 178.414 176.117 -0.019 0.000 1.096 203 I CA 1.270 62.561 61.300 -0.014 0.000 1.408 203 I CB -0.211 37.778 38.000 -0.018 0.000 1.092 203 I HN 0.254 nan 8.210 nan 0.000 0.423 204 L N 0.242 121.457 121.223 -0.013 0.000 2.017 204 L HA -0.232 4.095 4.340 -0.022 0.000 0.208 204 L C 2.547 179.407 176.870 -0.016 0.000 1.073 204 L CA 1.379 56.212 54.840 -0.013 0.000 0.745 204 L CB -0.670 41.386 42.059 -0.005 0.000 0.894 204 L HN 0.276 nan 8.230 nan 0.000 0.432 205 L N -0.326 120.901 121.223 0.006 0.000 2.042 205 L HA -0.250 4.077 4.340 -0.022 0.000 0.210 205 L C 2.419 179.272 176.870 -0.029 0.000 1.076 205 L CA 1.301 56.143 54.840 0.004 0.000 0.749 205 L CB -0.875 41.227 42.059 0.073 0.000 0.893 205 L HN 0.420 nan 8.230 nan 0.000 0.432 206 N N -0.131 118.555 118.700 -0.024 0.000 2.120 206 N HA -0.158 4.569 4.740 -0.022 0.000 0.188 206 N C 1.779 177.256 175.510 -0.055 0.000 1.024 206 N CA 1.088 54.109 53.050 -0.049 0.000 0.852 206 N CB -0.230 38.227 38.487 -0.051 0.000 1.003 206 N HN 0.129 nan 8.380 nan 0.000 0.424 207 V N 0.534 120.421 119.914 -0.044 0.000 2.719 207 V HA -0.100 4.007 4.120 -0.022 0.000 0.252 207 V C 2.022 178.100 176.094 -0.026 0.000 1.065 207 V CA 1.418 63.699 62.300 -0.032 0.000 1.086 207 V CB -0.438 31.370 31.823 -0.025 0.000 0.700 207 V HN 0.274 nan 8.190 nan 0.000 0.467 208 T N -0.324 114.196 114.554 -0.057 0.000 2.821 208 T HA -0.152 4.185 4.350 -0.022 0.000 0.267 208 T C 1.722 176.330 174.700 -0.153 0.000 1.046 208 T CA 1.716 63.750 62.100 -0.109 0.000 1.139 208 T CB -0.051 68.706 68.868 -0.185 0.000 0.871 208 T HN 0.445 nan 8.240 nan 0.000 0.454 209 E N 0.470 120.598 120.200 -0.121 0.000 2.208 209 E HA 0.060 4.397 4.350 -0.022 0.000 0.193 209 E C 1.740 178.358 176.600 0.030 0.000 0.988 209 E CA 0.262 56.629 56.400 -0.055 0.000 0.828 209 E CB -0.201 29.481 29.700 -0.030 0.000 0.763 209 E HN 0.245 nan 8.360 nan 0.000 0.478 210 L N -0.509 120.717 121.223 0.006 0.000 2.313 210 L HA -0.032 4.295 4.340 -0.022 0.000 0.214 210 L C 2.019 178.919 176.870 0.050 0.000 1.119 210 L CA 0.955 55.807 54.840 0.020 0.000 0.809 210 L CB -0.271 41.793 42.059 0.009 0.000 0.933 210 L HN 0.271 nan 8.230 nan 0.000 0.449 211 C N -1.529 117.817 119.300 0.077 0.000 2.500 211 C HA -0.136 4.311 4.460 -0.022 0.000 0.279 211 C C 2.636 177.759 174.990 0.222 0.000 1.288 211 C CA 0.229 59.322 59.018 0.125 0.000 1.710 211 C CB -0.761 27.059 27.740 0.134 0.000 2.052 211 C HN 0.593 nan 8.230 nan 0.000 0.488 212 Y N 1.035 121.345 120.300 0.017 0.000 2.421 212 Y HA 0.072 4.609 4.550 -0.021 0.000 0.292 212 Y C 2.103 178.031 175.900 0.047 0.000 1.136 212 Y CA 1.198 59.316 58.100 0.031 0.000 1.255 212 Y CB -0.493 37.990 38.460 0.039 0.000 0.991 212 Y HN 0.320 nan 8.280 nan 0.000 0.552 213 L N -1.319 120.022 121.223 0.197 0.000 2.592 213 L HA 0.020 4.347 4.340 -0.022 0.000 0.227 213 L C 1.534 178.435 176.870 0.051 0.000 1.127 213 L CA 0.244 55.168 54.840 0.139 0.000 0.884 213 L CB -0.048 42.094 42.059 0.139 0.000 1.065 213 L HN 0.148 nan 8.230 nan 0.000 0.457 214 L N -1.160 120.076 121.223 0.021 0.000 2.556 214 L HA 0.098 4.425 4.340 -0.022 0.000 0.226 214 L C 2.036 178.886 176.870 -0.033 0.000 1.089 214 L CA 0.271 55.069 54.840 -0.069 0.000 0.864 214 L CB 0.292 42.318 42.059 -0.055 0.000 1.067 214 L HN 0.193 nan 8.230 nan 0.000 0.477 215 I N 0.340 120.918 120.570 0.014 0.000 2.206 215 I HA -0.219 3.938 4.170 -0.022 0.000 0.239 215 I C 2.409 178.547 176.117 0.035 0.000 1.078 215 I CA 1.268 62.569 61.300 0.001 0.000 1.367 215 I CB -0.136 37.823 38.000 -0.068 0.000 1.078 215 I HN 0.253 nan 8.210 nan 0.000 0.413 216 R N -0.394 120.133 120.500 0.046 0.000 2.334 216 R HA 0.046 4.373 4.340 -0.022 0.000 0.220 216 R C -0.136 176.283 176.300 0.197 0.000 0.917 216 R CA -0.300 55.852 56.100 0.087 0.000 1.073 216 R CB -0.375 29.956 30.300 0.051 0.000 1.056 216 R HN 0.180 nan 8.270 nan 0.000 0.506 217 Y N 0.000 120.335 120.300 0.059 0.000 2.660 217 Y HA 0.000 4.537 4.550 -0.021 0.000 0.201 217 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 217 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758