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 3mlv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGE VKQPGQSLKI ScKSSGYNFL DSWIGWVRQI PGKGLEWIGI DATA SEQUENCE IPDDSDAHYS PSFEGQVTMS VDKSISTAYL QLQASDTGKY FcTRLYLFEF DATA SEQUENCE DLWGQGTMIL VSSGTTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.631 176.600 0.052 0.000 1.382 1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 V N 3.042 122.994 119.914 0.064 0.000 2.585 2 V HA 0.104 4.224 4.120 -0.000 0.000 0.296 2 V C 0.324 176.477 176.094 0.098 0.000 1.035 2 V CA 0.755 63.122 62.300 0.111 0.000 1.084 2 V CB 0.704 32.569 31.823 0.072 0.000 0.953 2 V HN 0.605 nan 8.190 nan 0.000 0.483 3 Q N 4.144 124.025 119.800 0.135 0.000 2.702 3 Q HA 0.695 5.035 4.340 -0.000 0.000 0.289 3 Q C -2.080 173.985 176.000 0.108 0.000 0.923 3 Q CA -1.091 54.774 55.803 0.102 0.000 0.787 3 Q CB 1.751 30.530 28.738 0.068 0.000 1.476 3 Q HN 0.471 nan 8.270 nan 0.000 0.402 4 L N 1.340 122.611 121.223 0.080 0.000 2.349 4 L HA 0.709 5.048 4.340 -0.000 0.000 0.278 4 L C -1.046 175.846 176.870 0.035 0.000 0.996 4 L CA -1.158 53.710 54.840 0.047 0.000 0.825 4 L CB 2.104 44.175 42.059 0.020 0.000 1.243 4 L HN 0.479 nan 8.230 nan 0.000 0.412 5 V N 3.008 122.928 119.914 0.010 0.000 2.357 5 V HA 0.328 4.448 4.120 -0.000 0.000 0.284 5 V C 0.068 176.169 176.094 0.013 0.000 1.018 5 V CA -0.637 61.673 62.300 0.017 0.000 0.841 5 V CB 1.460 33.287 31.823 0.005 0.000 0.991 5 V HN 0.725 nan 8.190 nan 0.000 0.437 6 E N 2.213 122.437 120.200 0.041 0.000 2.254 6 E HA 0.519 4.869 4.350 -0.000 0.000 0.261 6 E C -0.015 176.621 176.600 0.060 0.000 1.051 6 E CA -0.575 55.861 56.400 0.061 0.000 0.902 6 E CB 1.403 31.162 29.700 0.098 0.000 1.168 6 E HN 0.727 nan 8.360 nan 0.000 0.423 7 S N -0.177 115.568 115.700 0.074 0.000 2.624 7 S HA 0.367 4.837 4.470 -0.000 0.000 0.263 7 S C 0.626 175.261 174.600 0.058 0.000 1.287 7 S CA -0.766 57.470 58.200 0.060 0.000 0.990 7 S CB 0.865 64.105 63.200 0.066 0.000 0.950 7 S HN 0.625 nan 8.310 nan 0.000 0.561 8 G N -0.234 108.592 108.800 0.044 0.000 2.554 8 G HA2 0.447 4.406 3.960 -0.000 0.000 0.238 8 G HA3 0.447 4.406 3.960 -0.000 0.000 0.238 8 G C 0.504 175.429 174.900 0.042 0.000 1.259 8 G CA -0.328 44.794 45.100 0.037 0.000 0.843 8 G HN 0.982 nan 8.290 nan 0.000 0.582 9 G N -0.052 108.770 108.800 0.037 0.000 2.544 9 G HA2 0.486 4.446 3.960 -0.000 0.000 0.242 9 G HA3 0.486 4.446 3.960 -0.000 0.000 0.242 9 G C -0.220 174.702 174.900 0.037 0.000 1.247 9 G CA -0.271 44.854 45.100 0.041 0.000 0.840 9 G HN 0.635 nan 8.290 nan 0.000 0.578 10 E N -0.519 119.709 120.200 0.047 0.000 2.390 10 E HA 0.375 4.724 4.350 -0.000 0.000 0.277 10 E C -1.406 175.232 176.600 0.063 0.000 0.939 10 E CA -0.843 55.584 56.400 0.045 0.000 0.769 10 E CB 2.556 32.280 29.700 0.040 0.000 1.251 10 E HN 0.257 nan 8.360 nan 0.000 0.450 11 V N 2.419 122.373 119.914 0.068 0.000 2.427 11 V HA 0.401 4.521 4.120 -0.000 0.000 0.286 11 V C -0.252 175.907 176.094 0.107 0.000 1.034 11 V CA -0.632 61.734 62.300 0.109 0.000 0.893 11 V CB 1.232 33.132 31.823 0.127 0.000 0.982 11 V HN 0.483 nan 8.190 nan 0.000 0.452 12 K N 3.297 123.765 120.400 0.114 0.000 2.426 12 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 12 K C -0.887 175.763 176.600 0.083 0.000 0.941 12 K CA -0.906 55.431 56.287 0.083 0.000 0.808 12 K CB 2.269 34.803 32.500 0.057 0.000 1.265 12 K HN 0.520 nan 8.250 nan 0.000 0.432 13 Q N 1.167 121.003 119.800 0.059 0.000 2.306 13 Q HA 0.357 4.696 4.340 -0.000 0.000 0.241 13 Q C -2.192 173.824 176.000 0.027 0.000 0.948 13 Q CA -2.015 53.811 55.803 0.038 0.000 0.886 13 Q CB -0.074 28.680 28.738 0.026 0.000 1.227 13 Q HN 0.228 nan 8.270 nan 0.000 0.457 14 P HA 0.116 nan 4.420 nan 0.000 0.272 14 P C 0.646 177.949 177.300 0.006 0.000 1.223 14 P CA 0.729 63.836 63.100 0.011 0.000 0.784 14 P CB 0.503 32.205 31.700 0.003 0.000 0.923 15 G N 0.105 108.908 108.800 0.004 0.000 2.317 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 15 G C 0.240 175.139 174.900 -0.001 0.000 1.042 15 G CA -0.295 44.805 45.100 -0.001 0.000 0.623 15 G HN 0.573 nan 8.290 nan 0.000 0.509 16 Q N 1.323 121.125 119.800 0.003 0.000 2.454 16 Q HA 0.497 4.837 4.340 -0.000 0.000 0.247 16 Q C 1.013 177.009 176.000 -0.006 0.000 1.028 16 Q CA 0.465 56.269 55.803 0.001 0.000 0.910 16 Q CB 0.857 29.600 28.738 0.009 0.000 1.276 16 Q HN 0.713 nan 8.270 nan 0.000 0.489 17 S N 0.717 116.410 115.700 -0.012 0.000 2.669 17 S HA 0.717 5.187 4.470 -0.000 0.000 0.270 17 S C -0.750 173.835 174.600 -0.026 0.000 1.225 17 S CA -0.805 57.382 58.200 -0.023 0.000 0.991 17 S CB 1.136 64.320 63.200 -0.027 0.000 0.987 17 S HN 0.461 nan 8.310 nan 0.000 0.552 18 L N -0.278 120.920 121.223 -0.042 0.000 2.612 18 L HA 0.690 5.030 4.340 -0.000 0.000 0.256 18 L C -1.543 175.284 176.870 -0.073 0.000 0.949 18 L CA -0.318 54.492 54.840 -0.050 0.000 0.867 18 L CB 1.974 43.999 42.059 -0.056 0.000 1.417 18 L HN 0.979 nan 8.230 nan 0.000 0.414 19 K N 5.212 125.579 120.400 -0.056 0.000 2.687 19 K HA 0.594 4.914 4.320 -0.000 0.000 0.249 19 K C -1.354 175.248 176.600 0.003 0.000 0.994 19 K CA -0.545 55.716 56.287 -0.043 0.000 0.913 19 K CB 1.069 33.550 32.500 -0.032 0.000 1.202 19 K HN 0.705 nan 8.250 nan 0.000 0.460 20 I N 0.582 121.131 120.570 -0.034 0.000 2.577 20 I HA 0.630 4.800 4.170 -0.000 0.000 0.305 20 I C -0.271 175.911 176.117 0.108 0.000 0.986 20 I CA -0.382 60.935 61.300 0.028 0.000 1.189 20 I CB 1.957 39.954 38.000 -0.006 0.000 1.355 20 I HN 0.599 nan 8.210 nan 0.000 0.476 21 S N 4.678 120.466 115.700 0.145 0.000 2.677 21 S HA 0.704 5.174 4.470 -0.000 0.000 0.304 21 S C -0.760 173.932 174.600 0.155 0.000 1.108 21 S CA -0.711 57.527 58.200 0.064 0.000 0.944 21 S CB 1.649 64.799 63.200 -0.083 0.000 1.127 21 S HN 1.019 nan 8.310 nan 0.000 0.511 22 c N 1.645 120.273 118.600 0.047 0.000 2.620 22 c HA 0.705 5.275 4.570 -0.000 0.000 0.356 22 c C -0.761 173.263 174.090 -0.110 0.000 1.082 22 c CA -0.503 55.828 56.329 0.003 0.000 1.293 22 c CB -0.072 42.407 42.510 -0.051 0.000 1.836 22 c HN 1.121 nan 8.230 nan 0.000 0.453 23 K N 4.125 124.459 120.400 -0.111 0.000 2.159 23 K HA 0.660 4.980 4.320 -0.000 0.000 0.266 23 K C -0.333 176.176 176.600 -0.151 0.000 0.975 23 K CA 0.019 56.202 56.287 -0.173 0.000 0.865 23 K CB 1.340 33.759 32.500 -0.135 0.000 1.087 23 K HN 0.712 nan 8.250 nan 0.000 0.446 24 S N 2.017 117.561 115.700 -0.260 0.000 2.509 24 S HA 0.613 5.082 4.470 -0.000 0.000 0.297 24 S C -1.274 173.203 174.600 -0.206 0.000 1.118 24 S CA -0.519 57.569 58.200 -0.186 0.000 1.074 24 S CB 0.856 63.925 63.200 -0.217 0.000 1.038 24 S HN 0.755 nan 8.310 nan 0.000 0.498 25 S N 1.996 117.633 115.700 -0.105 0.000 2.638 25 S HA 0.801 5.271 4.470 -0.000 0.000 0.274 25 S C 0.635 175.232 174.600 -0.005 0.000 1.157 25 S CA -0.226 57.916 58.200 -0.096 0.000 0.826 25 S CB 0.801 63.971 63.200 -0.050 0.000 1.139 25 S HN 1.886 nan 8.310 nan 0.000 0.474 26 G N -0.267 108.535 108.800 0.004 0.000 2.205 26 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.261 26 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.261 26 G C -0.208 174.803 174.900 0.185 0.000 0.980 26 G CA 1.175 46.330 45.100 0.092 0.000 0.632 26 G HN 2.031 nan 8.290 nan 0.000 0.533 27 Y N -2.069 118.254 120.300 0.038 0.000 2.764 27 Y HA 0.730 5.280 4.550 -0.000 0.000 0.331 27 Y C -0.714 175.227 175.900 0.068 0.000 1.280 27 Y CA -1.559 56.571 58.100 0.050 0.000 1.065 27 Y CB 0.239 38.733 38.460 0.057 0.000 1.319 27 Y HN -0.086 nan 8.280 nan 0.000 0.453 28 N N 2.100 120.880 118.700 0.134 0.000 2.402 28 N HA 0.078 4.818 4.740 -0.000 0.000 0.252 28 N C 0.184 175.667 175.510 -0.044 0.000 1.118 28 N CA -0.086 52.969 53.050 0.008 0.000 0.945 28 N CB 0.324 38.850 38.487 0.066 0.000 1.147 28 N HN 0.762 nan 8.380 nan 0.000 0.495 29 F N 3.397 123.122 119.950 -0.376 0.000 2.126 29 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 29 F C 1.597 177.350 175.800 -0.078 0.000 1.096 29 F CA 1.420 59.230 58.000 -0.317 0.000 1.255 29 F CB -0.030 38.801 39.000 -0.283 0.000 0.997 29 F HN 0.460 nan 8.300 nan 0.000 0.479 30 L N -0.278 120.797 121.223 -0.248 0.000 2.456 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 30 L C 1.249 177.934 176.870 -0.309 0.000 1.148 30 L CA 0.938 55.562 54.840 -0.359 0.000 0.825 30 L CB -0.675 41.285 42.059 -0.165 0.000 0.937 30 L HN 0.086 nan 8.230 nan 0.000 0.450 31 D N -1.082 119.211 120.400 -0.179 0.000 2.389 31 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 31 D C 0.432 176.635 176.300 -0.163 0.000 1.055 31 D CA 0.366 54.278 54.000 -0.147 0.000 0.856 31 D CB 0.655 41.419 40.800 -0.060 0.000 0.957 31 D HN 0.076 nan 8.370 nan 0.000 0.509 32 S N -0.044 115.587 115.700 -0.115 0.000 2.536 32 S HA 0.370 4.839 4.470 -0.000 0.000 0.298 32 S C -0.622 173.912 174.600 -0.109 0.000 1.083 32 S CA -0.844 57.308 58.200 -0.078 0.000 0.995 32 S CB 1.416 64.623 63.200 0.011 0.000 1.058 32 S HN 0.066 nan 8.310 nan 0.000 0.488 33 W N 2.090 123.365 121.300 -0.043 0.000 2.158 33 W HA 0.336 4.996 4.660 -0.000 0.000 0.339 33 W C 0.036 176.579 176.519 0.040 0.000 1.294 33 W CA -0.276 57.074 57.345 0.007 0.000 1.231 33 W CB 0.274 29.758 29.460 0.040 0.000 1.143 33 W HN 0.262 nan 8.180 nan 0.000 0.571 34 I N 2.638 123.395 120.570 0.311 0.000 2.404 34 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 34 I C 0.646 176.895 176.117 0.219 0.000 0.992 34 I CA -0.516 60.891 61.300 0.178 0.000 1.149 34 I CB 0.734 38.807 38.000 0.121 0.000 1.315 34 I HN 0.518 nan 8.210 nan 0.000 0.446 35 G N 4.849 113.678 108.800 0.049 0.000 2.489 35 G HA2 0.597 4.557 3.960 -0.000 0.000 0.327 35 G HA3 0.597 4.557 3.960 -0.000 0.000 0.327 35 G C -2.107 172.631 174.900 -0.271 0.000 1.189 35 G CA -0.383 44.750 45.100 0.056 0.000 0.962 35 G HN 0.497 nan 8.290 nan 0.000 0.486 36 W N -0.092 121.155 121.300 -0.087 0.000 2.785 36 W HA 0.596 5.256 4.660 -0.000 0.000 0.333 36 W C -0.727 175.732 176.519 -0.099 0.000 1.062 36 W CA -0.616 56.671 57.345 -0.096 0.000 1.233 36 W CB 2.581 31.968 29.460 -0.123 0.000 1.413 36 W HN 0.319 nan 8.180 nan 0.000 0.489 37 V N 3.293 123.351 119.914 0.239 0.000 2.760 37 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 37 V C -0.447 175.792 176.094 0.242 0.000 1.077 37 V CA -1.348 61.100 62.300 0.246 0.000 0.910 37 V CB 1.967 33.999 31.823 0.348 0.000 1.008 37 V HN 0.535 nan 8.190 nan 0.000 0.424 38 R N 3.027 123.580 120.500 0.089 0.000 2.664 38 R HA 0.680 5.020 4.340 -0.000 0.000 0.286 38 R C -0.904 175.400 176.300 0.005 0.000 0.967 38 R CA -0.559 55.436 56.100 -0.174 0.000 0.933 38 R CB 1.734 31.851 30.300 -0.305 0.000 1.146 38 R HN 0.804 nan 8.270 nan 0.000 0.468 39 Q N 4.673 124.426 119.800 -0.079 0.000 2.294 39 Q HA 0.284 4.624 4.340 -0.000 0.000 0.264 39 Q C -1.127 174.865 176.000 -0.014 0.000 0.992 39 Q CA -0.604 55.230 55.803 0.052 0.000 0.747 39 Q CB 1.372 30.251 28.738 0.234 0.000 1.262 39 Q HN 0.648 nan 8.270 nan 0.000 0.452 40 I N 6.021 126.600 120.570 0.015 0.000 2.648 40 I HA 0.117 4.287 4.170 -0.000 0.000 0.284 40 I C -1.837 174.307 176.117 0.045 0.000 1.153 40 I CA -1.580 59.735 61.300 0.025 0.000 1.426 40 I CB 0.597 38.622 38.000 0.042 0.000 1.381 40 I HN 0.478 nan 8.210 nan 0.000 0.571 41 P HA -0.037 nan 4.420 nan 0.000 0.260 41 P C 0.751 178.089 177.300 0.063 0.000 1.185 41 P CA 0.750 63.887 63.100 0.063 0.000 0.763 41 P CB 0.406 32.151 31.700 0.076 0.000 0.776 42 G N 2.009 110.846 108.800 0.061 0.000 2.199 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 42 G C 0.258 175.188 174.900 0.050 0.000 0.982 42 G CA 0.049 45.182 45.100 0.055 0.000 0.632 42 G HN 0.540 nan 8.290 nan 0.000 0.529 43 K N 0.536 120.968 120.400 0.054 0.000 2.288 43 K HA 0.672 4.992 4.320 -0.000 0.000 0.234 43 K C 1.181 177.816 176.600 0.058 0.000 1.037 43 K CA -0.092 56.227 56.287 0.054 0.000 0.914 43 K CB 0.603 33.137 32.500 0.056 0.000 1.197 43 K HN 0.284 nan 8.250 nan 0.000 0.471 44 G N 0.113 108.950 108.800 0.061 0.000 2.489 44 G HA2 0.359 4.319 3.960 -0.000 0.000 0.271 44 G HA3 0.359 4.319 3.960 -0.000 0.000 0.271 44 G C -0.434 174.518 174.900 0.087 0.000 1.427 44 G CA -0.649 44.488 45.100 0.062 0.000 1.057 44 G HN 0.294 nan 8.290 nan 0.000 0.532 45 L N -0.107 121.171 121.223 0.092 0.000 2.295 45 L HA 0.440 4.780 4.340 -0.000 0.000 0.285 45 L C -0.117 176.862 176.870 0.181 0.000 1.035 45 L CA -0.259 54.661 54.840 0.135 0.000 0.806 45 L CB 1.731 43.852 42.059 0.103 0.000 1.214 45 L HN 0.501 nan 8.230 nan 0.000 0.426 46 E N 2.132 122.466 120.200 0.223 0.000 2.165 46 E HA 0.158 4.508 4.350 -0.000 0.000 0.266 46 E C -1.471 175.324 176.600 0.324 0.000 0.889 46 E CA -0.754 55.816 56.400 0.284 0.000 0.756 46 E CB 1.642 31.524 29.700 0.304 0.000 1.131 46 E HN 0.398 nan 8.360 nan 0.000 0.411 47 W N 6.103 127.502 121.300 0.164 0.000 2.266 47 W HA 0.210 4.870 4.660 -0.000 0.000 0.317 47 W C -0.239 176.325 176.519 0.075 0.000 1.310 47 W CA -0.046 57.362 57.345 0.104 0.000 1.207 47 W CB 0.387 29.910 29.460 0.106 0.000 1.199 47 W HN 0.648 nan 8.180 nan 0.000 0.544 48 I N 4.369 124.539 120.570 -0.667 0.000 2.685 48 I HA 0.387 4.557 4.170 -0.000 0.000 0.251 48 I C 1.431 176.830 176.117 -1.197 0.000 1.102 48 I CA 0.866 61.573 61.300 -0.988 0.000 1.442 48 I CB -0.403 37.117 38.000 -0.800 0.000 1.194 48 I HN 0.562 nan 8.210 nan 0.000 0.448 49 G N 0.829 108.907 108.800 -1.203 0.000 2.342 49 G HA2 0.507 4.467 3.960 -0.000 0.000 0.297 49 G HA3 0.507 4.467 3.960 -0.000 0.000 0.297 49 G C -1.787 173.159 174.900 0.076 0.000 1.313 49 G CA -0.533 44.024 45.100 -0.904 0.000 0.830 49 G HN 0.189 nan 8.290 nan 0.000 0.506 50 I N -1.791 118.964 120.570 0.309 0.000 2.865 50 I HA 0.895 5.065 4.170 -0.000 0.000 0.302 50 I C -0.621 175.756 176.117 0.435 0.000 1.140 50 I CA -1.094 60.475 61.300 0.449 0.000 1.021 50 I CB 2.409 40.697 38.000 0.479 0.000 1.233 50 I HN 0.806 nan 8.210 nan 0.000 0.427 51 I N 3.339 124.225 120.570 0.528 0.000 4.222 51 I HA 0.582 4.752 4.170 -0.000 0.000 0.237 51 I C -2.421 173.843 176.117 0.245 0.000 0.983 51 I CA -1.711 59.829 61.300 0.400 0.000 1.516 51 I CB 2.596 40.726 38.000 0.216 0.000 1.243 51 I HN 0.456 nan 8.210 nan 0.000 0.394 52 P HA 0.193 nan 4.420 nan 0.000 0.332 52 P C 0.019 177.133 177.300 -0.311 0.000 1.067 52 P CA 0.206 63.036 63.100 -0.450 0.000 1.316 52 P CB 0.674 31.743 31.700 -1.052 0.000 1.222 53 D N 0.491 120.695 120.400 -0.327 0.000 2.178 53 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 53 D C 0.756 176.971 176.300 -0.142 0.000 0.980 53 D CA 1.612 55.486 54.000 -0.210 0.000 0.842 53 D CB 0.009 40.684 40.800 -0.208 0.000 0.948 53 D HN 0.123 nan 8.370 nan 0.000 0.472 54 D N -2.760 117.546 120.400 -0.157 0.000 2.516 54 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 54 D C 0.174 176.439 176.300 -0.059 0.000 1.246 54 D CA 0.161 54.106 54.000 -0.092 0.000 0.808 54 D CB -0.028 40.720 40.800 -0.087 0.000 1.147 54 D HN -0.070 nan 8.370 nan 0.000 0.527 55 S N 0.048 115.706 115.700 -0.070 0.000 3.476 55 S HA -0.207 4.262 4.470 -0.000 0.000 0.309 55 S C -0.036 174.578 174.600 0.024 0.000 1.222 55 S CA 0.844 59.039 58.200 -0.007 0.000 0.922 55 S CB -1.704 61.512 63.200 0.027 0.000 1.023 55 S HN 0.673 nan 8.310 nan 0.000 0.591 56 D N 1.377 121.778 120.400 0.001 0.000 2.424 56 D HA 0.537 5.177 4.640 -0.000 0.000 0.244 56 D C -0.019 176.388 176.300 0.179 0.000 1.134 56 D CA 1.025 55.072 54.000 0.078 0.000 0.881 56 D CB 0.795 41.668 40.800 0.122 0.000 1.191 56 D HN 0.537 nan 8.370 nan 0.000 0.445 57 A N 4.318 127.197 122.820 0.099 0.000 2.449 57 A HA 0.549 4.869 4.320 -0.000 0.000 0.302 57 A C -1.168 176.363 177.584 -0.089 0.000 1.048 57 A CA -0.729 51.366 52.037 0.096 0.000 0.708 57 A CB 1.413 20.468 19.000 0.093 0.000 1.274 57 A HN 0.683 nan 8.150 nan 0.000 0.410 58 H N 0.738 119.910 119.070 0.170 0.000 2.529 58 H HA 0.511 5.067 4.556 -0.000 0.000 0.348 58 H C -1.680 173.698 175.328 0.083 0.000 1.079 58 H CA 0.083 56.278 56.048 0.244 0.000 1.198 58 H CB 1.587 31.518 29.762 0.281 0.000 1.521 58 H HN 0.645 nan 8.280 nan 0.000 0.514 59 Y N 0.411 120.825 120.300 0.190 0.000 2.485 59 Y HA 0.161 4.711 4.550 -0.000 0.000 0.345 59 Y C 0.685 176.535 175.900 -0.083 0.000 0.998 59 Y CA -0.775 57.269 58.100 -0.093 0.000 1.059 59 Y CB 1.888 40.337 38.460 -0.017 0.000 1.234 59 Y HN 0.532 nan 8.280 nan 0.000 0.461 60 S N 2.672 118.231 115.700 -0.234 0.000 2.565 60 S HA 0.262 4.732 4.470 -0.000 0.000 0.276 60 S C -2.083 172.650 174.600 0.221 0.000 1.326 60 S CA -1.073 57.205 58.200 0.129 0.000 1.045 60 S CB 1.448 64.743 63.200 0.159 0.000 0.918 60 S HN 0.441 nan 8.310 nan 0.000 0.505 61 P HA -0.162 nan 4.420 nan 0.000 0.214 61 P C 1.578 178.930 177.300 0.088 0.000 1.169 61 P CA 2.014 65.198 63.100 0.141 0.000 0.908 61 P CB -0.259 31.517 31.700 0.127 0.000 0.791 62 S N -3.020 112.718 115.700 0.063 0.000 2.595 62 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 62 S C 1.335 175.797 174.600 -0.230 0.000 0.974 62 S CA 0.742 58.893 58.200 -0.081 0.000 0.942 62 S CB -1.236 61.887 63.200 -0.129 0.000 0.766 62 S HN 0.030 nan 8.310 nan 0.000 0.536 63 F N 1.170 121.139 119.950 0.032 0.000 2.592 63 F HA 0.379 4.906 4.527 -0.000 0.000 0.280 63 F C 0.965 176.776 175.800 0.019 0.000 1.083 63 F CA -0.685 57.333 58.000 0.030 0.000 1.365 63 F CB -0.235 38.778 39.000 0.021 0.000 1.100 63 F HN 0.162 nan 8.300 nan 0.000 0.633 64 E N 0.447 120.755 120.200 0.179 0.000 2.653 64 E HA 0.168 4.518 4.350 -0.000 0.000 0.264 64 E C 1.359 177.907 176.600 -0.087 0.000 0.949 64 E CA 1.356 57.729 56.400 -0.045 0.000 0.953 64 E CB 0.138 29.808 29.700 -0.049 0.000 0.925 64 E HN 0.512 nan 8.360 nan 0.000 0.475 65 G N 3.477 112.165 108.800 -0.187 0.000 2.189 65 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.267 65 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.267 65 G C 0.735 175.602 174.900 -0.056 0.000 0.975 65 G CA 0.732 45.759 45.100 -0.121 0.000 0.644 65 G HN 0.568 nan 8.290 nan 0.000 0.537 66 Q N -1.346 118.448 119.800 -0.011 0.000 2.353 66 Q HA 0.484 4.824 4.340 -0.000 0.000 0.240 66 Q C 0.660 176.688 176.000 0.047 0.000 0.868 66 Q CA 0.733 56.550 55.803 0.023 0.000 0.944 66 Q CB 1.525 30.289 28.738 0.044 0.000 1.104 66 Q HN 0.683 nan 8.270 nan 0.000 0.531 67 V N 0.816 120.774 119.914 0.073 0.000 2.888 67 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 67 V C -1.391 174.756 176.094 0.089 0.000 1.114 67 V CA -0.346 61.989 62.300 0.058 0.000 0.940 67 V CB 2.473 34.346 31.823 0.083 0.000 1.021 67 V HN 0.040 nan 8.190 nan 0.000 0.426 68 T N 7.249 121.815 114.554 0.020 0.000 2.779 68 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 68 T C -0.274 174.416 174.700 -0.017 0.000 0.987 68 T CA -0.291 61.852 62.100 0.073 0.000 0.966 68 T CB 1.160 70.037 68.868 0.015 0.000 0.933 68 T HN 0.586 nan 8.240 nan 0.000 0.442 69 M N 2.987 122.609 119.600 0.036 0.000 2.277 69 M HA 0.567 5.047 4.480 -0.000 0.000 0.350 69 M C 0.263 176.598 176.300 0.058 0.000 1.180 69 M CA -0.395 54.861 55.300 -0.074 0.000 1.103 69 M CB 1.324 33.845 32.600 -0.133 0.000 1.577 69 M HN 0.762 nan 8.290 nan 0.000 0.459 70 S N 1.294 117.063 115.700 0.115 0.000 2.596 70 S HA 0.854 5.324 4.470 -0.000 0.000 0.270 70 S C -0.972 173.815 174.600 0.310 0.000 1.155 70 S CA -0.963 57.345 58.200 0.180 0.000 0.827 70 S CB 1.746 65.023 63.200 0.128 0.000 1.130 70 S HN 0.789 nan 8.310 nan 0.000 0.467 71 V N -1.154 118.936 119.914 0.292 0.000 2.876 71 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 71 V C -1.650 174.650 176.094 0.342 0.000 1.085 71 V CA -0.638 61.880 62.300 0.363 0.000 0.945 71 V CB 1.915 33.929 31.823 0.318 0.000 1.017 71 V HN 1.026 nan 8.190 nan 0.000 0.428 72 D N 2.662 123.287 120.400 0.376 0.000 2.414 72 D HA 0.419 5.059 4.640 -0.000 0.000 0.232 72 D C 0.702 177.140 176.300 0.230 0.000 1.070 72 D CA -0.474 53.689 54.000 0.271 0.000 0.839 72 D CB 2.088 43.070 40.800 0.305 0.000 1.079 72 D HN 0.695 nan 8.370 nan 0.000 0.521 73 K N 1.314 121.845 120.400 0.219 0.000 2.217 73 K HA -0.063 4.256 4.320 -0.000 0.000 0.202 73 K C 1.710 178.391 176.600 0.134 0.000 1.051 73 K CA 0.722 57.165 56.287 0.259 0.000 0.952 73 K CB 0.047 32.645 32.500 0.164 0.000 0.736 73 K HN 0.391 nan 8.250 nan 0.000 0.453 74 S N 1.528 117.274 115.700 0.075 0.000 2.515 74 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 74 S C 1.631 176.223 174.600 -0.012 0.000 0.987 74 S CA 0.509 58.727 58.200 0.030 0.000 0.936 74 S CB -0.580 62.637 63.200 0.028 0.000 0.766 74 S HN 0.485 nan 8.310 nan 0.000 0.528 75 I N -3.312 117.232 120.570 -0.044 0.000 3.621 75 I HA 0.454 4.624 4.170 -0.000 0.000 0.325 75 I C -0.237 175.708 176.117 -0.288 0.000 1.554 75 I CA -0.716 60.516 61.300 -0.113 0.000 1.053 75 I CB -0.088 37.881 38.000 -0.053 0.000 1.302 75 I HN -0.009 nan 8.210 nan 0.000 0.518 76 S N 1.320 116.737 115.700 -0.471 0.000 3.410 76 S HA -0.164 4.306 4.470 -0.000 0.000 0.369 76 S C 0.248 174.134 174.600 -1.190 0.000 0.961 76 S CA 1.290 58.752 58.200 -1.229 0.000 1.248 76 S CB -1.558 61.184 63.200 -0.763 0.000 0.914 76 S HN 0.785 nan 8.310 nan 0.000 0.497 77 T N 1.374 115.434 114.554 -0.825 0.000 2.879 77 T HA 0.676 5.026 4.350 -0.000 0.000 0.290 77 T C -0.066 174.468 174.700 -0.277 0.000 0.993 77 T CA 0.052 61.860 62.100 -0.486 0.000 0.975 77 T CB 1.800 70.439 68.868 -0.382 0.000 0.981 77 T HN 0.552 nan 8.240 nan 0.000 0.439 78 A N 3.167 125.889 122.820 -0.164 0.000 2.325 78 A HA 0.883 5.203 4.320 -0.000 0.000 0.333 78 A C -1.518 176.048 177.584 -0.030 0.000 1.155 78 A CA -0.613 51.493 52.037 0.115 0.000 0.814 78 A CB 0.747 20.002 19.000 0.425 0.000 1.206 78 A HN 0.814 nan 8.150 nan 0.000 0.482 79 Y N 0.196 120.641 120.300 0.241 0.000 2.499 79 Y HA 0.646 5.196 4.550 -0.000 0.000 0.347 79 Y C -0.487 175.184 175.900 -0.383 0.000 0.987 79 Y CA -0.882 57.212 58.100 -0.009 0.000 1.044 79 Y CB 2.198 40.644 38.460 -0.024 0.000 1.245 79 Y HN 0.553 nan 8.280 nan 0.000 0.461 80 L N 3.435 124.380 121.223 -0.465 0.000 2.381 80 L HA 0.545 4.885 4.340 -0.000 0.000 0.274 80 L C -1.244 175.409 176.870 -0.361 0.000 0.988 80 L CA -0.598 53.816 54.840 -0.710 0.000 0.824 80 L CB 1.797 43.075 42.059 -1.301 0.000 1.263 80 L HN 0.808 nan 8.230 nan 0.000 0.410 81 Q N 4.836 124.486 119.800 -0.250 0.000 2.315 81 Q HA 0.842 5.182 4.340 -0.000 0.000 0.273 81 Q C -2.107 173.821 176.000 -0.121 0.000 1.053 81 Q CA -0.777 54.928 55.803 -0.163 0.000 0.817 81 Q CB 2.409 31.079 28.738 -0.114 0.000 1.326 81 Q HN 0.606 nan 8.270 nan 0.000 0.423 82 L N 1.536 122.759 121.223 -0.000 0.000 2.505 82 L HA 0.510 4.850 4.340 -0.000 0.000 0.259 82 L C -0.881 175.999 176.870 0.017 0.000 0.952 82 L CA -0.626 54.221 54.840 0.012 0.000 0.840 82 L CB 2.880 44.949 42.059 0.016 0.000 1.358 82 L HN 0.753 nan 8.230 nan 0.000 0.409 83 Q N 0.066 119.883 119.800 0.028 0.000 2.359 83 Q HA 0.554 4.894 4.340 -0.000 0.000 0.275 83 Q C 0.411 176.436 176.000 0.040 0.000 1.082 83 Q CA -0.326 55.492 55.803 0.025 0.000 0.849 83 Q CB 2.515 31.262 28.738 0.016 0.000 1.377 83 Q HN 0.810 nan 8.270 nan 0.000 0.452 84 A N 0.395 123.232 122.820 0.029 0.000 1.930 84 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 84 A C 1.867 179.481 177.584 0.050 0.000 1.175 84 A CA 1.885 53.944 52.037 0.036 0.000 0.627 84 A CB -0.546 18.462 19.000 0.014 0.000 0.815 84 A HN 0.743 nan 8.150 nan 0.000 0.443 85 S N -0.052 115.671 115.700 0.038 0.000 2.547 85 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 85 S C 0.745 175.395 174.600 0.082 0.000 0.980 85 S CA 1.112 59.336 58.200 0.041 0.000 0.941 85 S CB -0.349 62.856 63.200 0.009 0.000 0.763 85 S HN 0.495 nan 8.310 nan 0.000 0.532 86 D N 1.826 122.294 120.400 0.114 0.000 2.363 86 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 86 D C 0.161 176.623 176.300 0.270 0.000 1.020 86 D CA 0.390 54.514 54.000 0.207 0.000 0.892 86 D CB -0.243 40.654 40.800 0.161 0.000 0.900 86 D HN 0.348 nan 8.370 nan 0.000 0.531 87 T N 0.469 115.132 114.554 0.180 0.000 2.940 87 T HA 0.447 4.797 4.350 -0.000 0.000 0.309 87 T C 0.678 175.454 174.700 0.127 0.000 1.056 87 T CA 0.394 62.595 62.100 0.169 0.000 1.137 87 T CB 1.264 70.204 68.868 0.120 0.000 0.976 87 T HN 0.291 nan 8.240 nan 0.000 0.547 88 G N 1.452 110.311 108.800 0.098 0.000 2.356 88 G HA2 0.311 4.271 3.960 -0.000 0.000 0.300 88 G HA3 0.311 4.271 3.960 -0.000 0.000 0.300 88 G C -1.646 173.189 174.900 -0.110 0.000 1.331 88 G CA -1.019 44.037 45.100 -0.074 0.000 0.905 88 G HN 0.710 nan 8.290 nan 0.000 0.587 89 K N 0.090 120.343 120.400 -0.245 0.000 2.240 89 K HA 0.641 4.961 4.320 -0.000 0.000 0.271 89 K C -1.292 174.968 176.600 -0.566 0.000 1.018 89 K CA -0.673 55.434 56.287 -0.300 0.000 0.874 89 K CB 0.728 33.033 32.500 -0.326 0.000 1.098 89 K HN 0.424 nan 8.250 nan 0.000 0.458 90 Y N 3.806 123.936 120.300 -0.283 0.000 2.328 90 Y HA 0.312 4.862 4.550 -0.000 0.000 0.337 90 Y C -0.562 175.210 175.900 -0.214 0.000 1.008 90 Y CA -0.391 57.631 58.100 -0.130 0.000 1.129 90 Y CB 0.879 39.396 38.460 0.095 0.000 1.185 90 Y HN 0.400 nan 8.280 nan 0.000 0.476 91 F N 2.826 122.947 119.950 0.285 0.000 2.436 91 F HA 0.495 5.022 4.527 -0.000 0.000 0.340 91 F C 0.310 176.047 175.800 -0.104 0.000 1.113 91 F CA -1.038 57.066 58.000 0.172 0.000 1.022 91 F CB 0.916 40.112 39.000 0.327 0.000 1.128 91 F HN 0.515 nan 8.300 nan 0.000 0.466 92 c N 1.330 119.775 118.600 -0.257 0.000 2.351 92 c HA 0.932 5.502 4.570 -0.000 0.000 0.359 92 c C -0.073 173.686 174.090 -0.552 0.000 1.193 92 c CA -0.351 55.451 56.329 -0.878 0.000 2.270 92 c CB 1.216 42.935 42.510 -1.317 0.000 2.369 92 c HN 0.956 nan 8.230 nan 0.000 0.553 93 T N 1.308 115.462 114.554 -0.666 0.000 2.885 93 T HA 0.426 4.776 4.350 -0.000 0.000 0.322 93 T C -1.513 172.985 174.700 -0.336 0.000 1.387 93 T CA -0.426 61.240 62.100 -0.724 0.000 1.041 93 T CB 1.253 69.142 68.868 -1.631 0.000 1.287 93 T HN 0.991 nan 8.240 nan 0.000 0.491 94 R N 3.810 124.189 120.500 -0.201 0.000 2.229 94 R HA 0.399 4.738 4.340 -0.000 0.000 0.332 94 R C -0.937 175.415 176.300 0.088 0.000 0.989 94 R CA -0.710 55.378 56.100 -0.020 0.000 0.842 94 R CB 0.586 30.813 30.300 -0.122 0.000 1.119 94 R HN 0.608 nan 8.270 nan 0.000 0.456 95 L N 6.170 127.482 121.223 0.149 0.000 2.369 95 L HA 0.153 4.493 4.340 -0.000 0.000 0.279 95 L C -1.056 175.770 176.870 -0.072 0.000 1.108 95 L CA -0.009 54.749 54.840 -0.137 0.000 0.852 95 L CB 0.121 42.041 42.059 -0.232 0.000 1.169 95 L HN 0.464 nan 8.230 nan 0.000 0.452 96 Y N 5.237 125.362 120.300 -0.291 0.000 2.320 96 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 96 Y C -0.531 175.131 175.900 -0.397 0.000 1.055 96 Y CA -0.876 56.978 58.100 -0.409 0.000 1.143 96 Y CB 1.438 39.503 38.460 -0.659 0.000 1.193 96 Y HN 0.597 nan 8.280 nan 0.000 0.477 97 L N 7.919 128.649 121.223 -0.821 0.000 2.312 97 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 97 L C -1.615 174.818 176.870 -0.728 0.000 1.091 97 L CA 0.024 54.529 54.840 -0.558 0.000 0.846 97 L CB -1.146 40.700 42.059 -0.354 0.000 1.219 97 L HN 0.463 nan 8.230 nan 0.000 0.439 98 F N 3.125 122.939 119.950 -0.226 0.000 2.399 98 F HA 0.279 4.806 4.527 -0.000 0.000 0.342 98 F C 1.176 176.935 175.800 -0.069 0.000 1.106 98 F CA -0.017 57.954 58.000 -0.049 0.000 1.196 98 F CB 0.881 39.927 39.000 0.078 0.000 1.163 98 F HN 0.503 nan 8.300 nan 0.000 0.547 99 E N 2.132 122.422 120.200 0.149 0.000 2.736 99 E HA 0.140 4.490 4.350 -0.000 0.000 0.208 99 E C -0.932 175.711 176.600 0.072 0.000 0.996 99 E CA -0.276 56.163 56.400 0.065 0.000 1.104 99 E CB 0.094 29.802 29.700 0.014 0.000 1.111 99 E HN 0.347 nan 8.360 nan 0.000 0.455 100 F N 2.741 122.777 119.950 0.143 0.000 2.552 100 F HA -0.002 4.525 4.527 -0.000 0.000 0.342 100 F C 1.471 177.375 175.800 0.174 0.000 1.257 100 F CA -0.248 57.771 58.000 0.033 0.000 1.058 100 F CB 0.180 39.125 39.000 -0.092 0.000 1.288 100 F HN 0.122 nan 8.300 nan 0.000 0.627 101 D N 2.079 122.606 120.400 0.212 0.000 2.350 101 D HA 0.012 4.652 4.640 -0.000 0.000 0.213 101 D C 0.173 176.572 176.300 0.164 0.000 1.031 101 D CA 0.464 54.584 54.000 0.200 0.000 0.861 101 D CB 0.493 41.339 40.800 0.076 0.000 0.926 101 D HN 0.386 nan 8.370 nan 0.000 0.520 102 L N 0.256 121.519 121.223 0.066 0.000 2.386 102 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 102 L C -1.762 175.082 176.870 -0.044 0.000 0.993 102 L CA -0.816 54.054 54.840 0.050 0.000 0.819 102 L CB 2.081 44.098 42.059 -0.070 0.000 1.294 102 L HN -0.125 nan 8.230 nan 0.000 0.414 103 W N 2.610 123.904 121.300 -0.010 0.000 2.900 103 W HA 0.559 5.219 4.660 -0.000 0.000 0.336 103 W C 0.521 177.047 176.519 0.013 0.000 1.064 103 W CA -0.415 56.916 57.345 -0.024 0.000 1.237 103 W CB 1.712 31.119 29.460 -0.089 0.000 1.391 103 W HN 0.560 nan 8.180 nan 0.000 0.468 104 G N 2.166 111.081 108.800 0.191 0.000 2.794 104 G HA2 0.094 4.054 3.960 -0.000 0.000 0.249 104 G HA3 0.094 4.054 3.960 -0.000 0.000 0.249 104 G C 0.814 175.890 174.900 0.293 0.000 1.236 104 G CA -0.180 45.024 45.100 0.174 0.000 0.880 104 G HN 0.576 nan 8.290 nan 0.000 0.586 105 Q N -0.095 119.841 119.800 0.226 0.000 2.403 105 Q HA 0.277 4.617 4.340 -0.000 0.000 0.203 105 Q C 0.816 176.990 176.000 0.290 0.000 0.932 105 Q CA 0.845 56.792 55.803 0.241 0.000 0.945 105 Q CB -0.090 28.732 28.738 0.141 0.000 1.045 105 Q HN 1.878 nan 8.270 nan 0.000 0.511 106 G N 0.529 109.479 108.800 0.250 0.000 2.692 106 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 106 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 106 G C -0.904 173.985 174.900 -0.018 0.000 1.243 106 G CA -0.295 44.766 45.100 -0.064 0.000 0.782 106 G HN 0.178 nan 8.290 nan 0.000 0.625 107 T N 3.135 117.678 114.554 -0.019 0.000 2.847 107 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 107 T C 0.677 175.422 174.700 0.075 0.000 0.998 107 T CA -0.497 61.642 62.100 0.066 0.000 0.967 107 T CB 1.031 69.980 68.868 0.135 0.000 0.954 107 T HN 0.584 nan 8.240 nan 0.000 0.441 108 M N 4.520 124.148 119.600 0.048 0.000 2.143 108 M HA 0.379 4.859 4.480 -0.000 0.000 0.348 108 M C -0.622 175.742 176.300 0.106 0.000 1.375 108 M CA -0.357 54.978 55.300 0.057 0.000 1.124 108 M CB 0.448 33.065 32.600 0.029 0.000 1.669 108 M HN 0.287 nan 8.290 nan 0.000 0.469 109 I N 5.599 126.271 120.570 0.170 0.000 2.382 109 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 109 I C -0.810 175.410 176.117 0.172 0.000 1.007 109 I CA -0.755 60.653 61.300 0.179 0.000 1.142 109 I CB 1.409 39.554 38.000 0.241 0.000 1.289 109 I HN 0.519 nan 8.210 nan 0.000 0.453 110 L N 8.943 130.254 121.223 0.145 0.000 2.294 110 L HA 0.548 4.888 4.340 -0.000 0.000 0.283 110 L C -0.799 176.171 176.870 0.167 0.000 1.015 110 L CA -0.345 54.595 54.840 0.166 0.000 0.831 110 L CB 1.533 43.701 42.059 0.182 0.000 1.217 110 L HN 0.233 nan 8.230 nan 0.000 0.420 111 V N 4.674 124.676 119.914 0.147 0.000 2.394 111 V HA 0.811 4.931 4.120 -0.000 0.000 0.282 111 V C 0.052 176.207 176.094 0.102 0.000 1.031 111 V CA -0.089 62.281 62.300 0.116 0.000 0.881 111 V CB 1.231 33.108 31.823 0.089 0.000 0.982 111 V HN 0.923 nan 8.190 nan 0.000 0.451 112 S N 2.601 118.352 115.700 0.085 0.000 2.556 112 S HA 0.260 4.729 4.470 -0.000 0.000 0.280 112 S C 0.666 175.237 174.600 -0.047 0.000 1.141 112 S CA 0.077 58.283 58.200 0.009 0.000 0.883 112 S CB 1.884 65.094 63.200 0.017 0.000 1.103 112 S HN 0.965 nan 8.310 nan 0.000 0.453 113 S N 2.422 118.058 115.700 -0.107 0.000 2.522 113 S HA 0.250 4.720 4.470 -0.000 0.000 0.227 113 S C 1.150 175.632 174.600 -0.198 0.000 0.986 113 S CA 0.286 58.420 58.200 -0.110 0.000 0.929 113 S CB -0.743 62.402 63.200 -0.091 0.000 0.769 113 S HN 1.297 nan 8.310 nan 0.000 0.529 114 G N 2.014 110.572 108.800 -0.404 0.000 2.414 114 G HA2 0.393 4.353 3.960 -0.000 0.000 0.236 114 G HA3 0.393 4.353 3.960 -0.000 0.000 0.236 114 G C -0.060 174.553 174.900 -0.478 0.000 1.293 114 G CA -0.162 44.555 45.100 -0.637 0.000 0.869 114 G HN 0.374 nan 8.290 nan 0.000 0.556 115 T N 0.622 115.039 114.554 -0.227 0.000 2.899 115 T HA 0.413 4.763 4.350 -0.000 0.000 0.284 115 T C 0.584 175.412 174.700 0.213 0.000 1.004 115 T CA -0.395 61.708 62.100 0.005 0.000 1.043 115 T CB 1.366 70.249 68.868 0.024 0.000 1.013 115 T HN 0.380 nan 8.240 nan 0.000 0.518 116 T N 3.273 118.013 114.554 0.311 0.000 2.794 116 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 116 T C 0.047 174.933 174.700 0.310 0.000 0.949 116 T CA -0.389 61.955 62.100 0.407 0.000 1.101 116 T CB -0.144 68.882 68.868 0.263 0.000 0.905 116 T HN 0.773 nan 8.240 nan 0.000 0.516 117 K N 1.008 121.646 120.400 0.397 0.000 2.639 117 K HA 0.581 4.901 4.320 -0.000 0.000 0.279 117 K C -0.202 176.534 176.600 0.228 0.000 0.976 117 K CA -1.323 55.136 56.287 0.287 0.000 0.861 117 K CB 0.584 33.188 32.500 0.174 0.000 1.436 117 K HN 0.563 nan 8.250 nan 0.000 0.400 118 G N 1.295 110.206 108.800 0.184 0.000 2.636 118 G HA2 0.472 4.432 3.960 -0.000 0.000 0.246 118 G HA3 0.472 4.432 3.960 -0.000 0.000 0.246 118 G C -2.448 172.430 174.900 -0.037 0.000 1.216 118 G CA -0.988 44.135 45.100 0.038 0.000 0.854 118 G HN 0.482 nan 8.290 nan 0.000 0.572 119 P HA 0.361 nan 4.420 nan 0.000 0.287 119 P C -0.519 176.747 177.300 -0.056 0.000 1.279 119 P CA -0.678 62.427 63.100 0.008 0.000 0.867 119 P CB 1.933 33.652 31.700 0.032 0.000 1.127 120 S N 0.164 115.827 115.700 -0.060 0.000 2.537 120 S HA 0.429 4.899 4.470 -0.000 0.000 0.275 120 S C -0.276 174.058 174.600 -0.443 0.000 1.272 120 S CA -0.394 57.655 58.200 -0.252 0.000 1.050 120 S CB 0.003 63.111 63.200 -0.152 0.000 0.961 120 S HN 0.174 nan 8.310 nan 0.000 0.496 121 V N 4.881 124.391 119.914 -0.673 0.000 2.604 121 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 121 V C -1.176 174.445 176.094 -0.788 0.000 1.043 121 V CA -0.672 61.311 62.300 -0.529 0.000 0.888 121 V CB 1.267 32.929 31.823 -0.268 0.000 0.995 121 V HN 0.764 nan 8.190 nan 0.000 0.429 122 F N 4.516 124.484 119.950 0.031 0.000 2.556 122 F HA 0.640 5.166 4.527 -0.000 0.000 0.314 122 F C -2.387 173.444 175.800 0.051 0.000 1.106 122 F CA -2.607 55.415 58.000 0.036 0.000 0.911 122 F CB 2.321 41.343 39.000 0.037 0.000 1.190 122 F HN 0.279 nan 8.300 nan 0.000 0.448 123 P HA 0.237 nan 4.420 nan 0.000 0.275 123 P C -0.852 176.551 177.300 0.173 0.000 1.227 123 P CA -0.147 63.059 63.100 0.178 0.000 0.781 123 P CB 1.293 33.082 31.700 0.148 0.000 0.906 124 L N 2.160 123.483 121.223 0.167 0.000 2.371 124 L HA 0.419 4.759 4.340 -0.000 0.000 0.262 124 L C 0.835 177.763 176.870 0.096 0.000 1.054 124 L CA -0.914 54.001 54.840 0.124 0.000 0.924 124 L CB 0.698 42.833 42.059 0.127 0.000 1.295 124 L HN 0.378 nan 8.230 nan 0.000 0.441 125 A N 4.150 127.018 122.820 0.080 0.000 2.511 125 A HA 0.377 4.697 4.320 -0.000 0.000 0.242 125 A C -2.042 175.561 177.584 0.032 0.000 1.069 125 A CA -0.898 51.177 52.037 0.063 0.000 0.763 125 A CB -0.493 18.544 19.000 0.061 0.000 1.001 125 A HN 0.435 nan 8.150 nan 0.000 0.498 126 P HA -0.044 nan 4.420 nan 0.000 0.258 126 P C -0.037 177.258 177.300 -0.008 0.000 1.136 126 P CA 1.001 64.089 63.100 -0.019 0.000 0.761 126 P CB 0.306 32.000 31.700 -0.010 0.000 0.724 127 S N 1.538 117.228 115.700 -0.018 0.000 2.704 127 S HA 0.845 5.315 4.470 -0.000 0.000 0.296 127 S C -0.857 173.735 174.600 -0.014 0.000 1.138 127 S CA -0.152 58.043 58.200 -0.009 0.000 0.875 127 S CB 1.204 64.402 63.200 -0.003 0.000 1.151 127 S HN 0.509 nan 8.310 nan 0.000 0.500 135 T N -2.043 112.501 114.554 -0.016 0.000 1.247 135 T HA 0.384 4.733 4.350 -0.000 0.000 0.692 135 T C 0.025 174.705 174.700 -0.033 0.000 0.971 135 T CA 0.937 63.020 62.100 -0.028 0.000 3.665 135 T CB -1.459 67.393 68.868 -0.026 0.000 2.085 135 T HN 2.466 nan 8.240 nan 0.000 0.386 136 A N 3.125 125.914 122.820 -0.052 0.000 2.469 136 A HA 1.044 5.363 4.320 -0.000 0.000 0.299 136 A C 0.155 177.684 177.584 -0.092 0.000 1.098 136 A CA -0.617 51.385 52.037 -0.058 0.000 0.737 136 A CB 1.862 20.830 19.000 -0.052 0.000 1.312 136 A HN 2.387 nan 8.150 nan 0.000 0.414 137 A N 0.573 123.347 122.820 -0.077 0.000 2.324 137 A HA 0.806 5.126 4.320 -0.000 0.000 0.330 137 A C -0.636 176.888 177.584 -0.099 0.000 1.165 137 A CA -0.377 51.605 52.037 -0.092 0.000 0.813 137 A CB 0.428 19.404 19.000 -0.041 0.000 1.197 137 A HN 2.027 nan 8.150 nan 0.000 0.484 138 L N -0.438 120.694 121.223 -0.151 0.000 2.409 138 L HA 1.090 5.430 4.340 -0.000 0.000 0.255 138 L C -0.001 176.828 176.870 -0.068 0.000 1.027 138 L CA -0.012 54.765 54.840 -0.104 0.000 0.834 138 L CB 1.429 43.378 42.059 -0.183 0.000 1.426 138 L HN 1.338 nan 8.230 nan 0.000 0.411 139 G N -1.273 107.597 108.800 0.115 0.000 2.427 139 G HA2 0.536 4.495 3.960 -0.000 0.000 0.306 139 G HA3 0.536 4.495 3.960 -0.000 0.000 0.306 139 G C -1.975 173.177 174.900 0.419 0.000 1.280 139 G CA -0.321 44.964 45.100 0.308 0.000 0.837 139 G HN 0.822 nan 8.290 nan 0.000 0.482 140 c N -0.386 118.468 118.600 0.424 0.000 2.455 140 c HA 0.731 5.301 4.570 -0.000 0.000 0.320 140 c C -0.327 173.888 174.090 0.208 0.000 1.226 140 c CA -0.545 55.932 56.329 0.247 0.000 1.569 140 c CB 0.750 43.325 42.510 0.108 0.000 2.200 140 c HN 0.786 nan 8.230 nan 0.000 0.491 141 L N 4.547 125.884 121.223 0.190 0.000 2.264 141 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 141 L C -0.547 176.424 176.870 0.169 0.000 1.044 141 L CA 0.266 55.224 54.840 0.197 0.000 0.807 141 L CB 1.026 43.224 42.059 0.230 0.000 1.192 141 L HN 0.501 nan 8.230 nan 0.000 0.425 142 V N 5.327 125.339 119.914 0.162 0.000 2.277 142 V HA 0.390 4.510 4.120 -0.000 0.000 0.269 142 V C -0.003 176.239 176.094 0.247 0.000 1.036 142 V CA -0.644 61.737 62.300 0.135 0.000 0.821 142 V CB 0.627 32.501 31.823 0.084 0.000 1.052 142 V HN 0.732 nan 8.190 nan 0.000 0.462 143 K N 3.622 124.144 120.400 0.203 0.000 2.240 143 K HA 0.498 4.817 4.320 -0.000 0.000 0.271 143 K C -0.314 176.397 176.600 0.185 0.000 1.018 143 K CA -0.036 56.383 56.287 0.220 0.000 0.874 143 K CB 0.582 33.260 32.500 0.297 0.000 1.098 143 K HN 0.556 nan 8.250 nan 0.000 0.458 144 D N 2.654 123.124 120.400 0.116 0.000 2.798 144 D HA -0.190 4.450 4.640 -0.000 0.000 0.237 144 D C -1.056 175.287 176.300 0.071 0.000 1.092 144 D CA 1.005 55.029 54.000 0.041 0.000 0.727 144 D CB -1.744 39.095 40.800 0.066 0.000 1.087 144 D HN 0.562 nan 8.370 nan 0.000 0.437 145 Y N -1.361 118.959 120.300 0.032 0.000 2.596 145 Y HA 0.814 5.364 4.550 -0.000 0.000 0.326 145 Y C -0.397 175.637 175.900 0.223 0.000 1.167 145 Y CA -1.528 56.522 58.100 -0.084 0.000 1.246 145 Y CB 1.267 39.445 38.460 -0.470 0.000 1.347 145 Y HN -0.024 nan 8.280 nan 0.000 0.515 146 F N 2.025 122.098 119.950 0.205 0.000 2.669 146 F HA 0.563 5.090 4.527 -0.000 0.000 0.315 146 F C -3.148 172.938 175.800 0.478 0.000 1.109 146 F CA -1.990 56.216 58.000 0.344 0.000 1.028 146 F CB 2.150 41.261 39.000 0.185 0.000 1.287 146 F HN 0.428 nan 8.300 nan 0.000 0.452 147 P HA 0.318 nan 4.420 nan 0.000 0.314 147 P C -1.141 176.144 177.300 -0.026 0.000 1.306 147 P CA -0.323 62.362 63.100 -0.692 0.000 0.782 147 P CB 1.335 32.402 31.700 -1.055 0.000 1.337 148 E N 0.164 120.216 120.200 -0.246 0.000 2.392 148 E HA 0.229 4.579 4.350 -0.000 0.000 0.259 148 E C -1.703 174.845 176.600 -0.086 0.000 1.108 148 E CA -1.096 55.226 56.400 -0.130 0.000 0.916 148 E CB -0.303 29.171 29.700 -0.377 0.000 0.989 148 E HN 0.461 nan 8.360 nan 0.000 0.432 149 P HA 0.310 nan 4.420 nan 0.000 0.309 149 P C -1.143 176.142 177.300 -0.025 0.000 1.302 149 P CA -0.589 62.499 63.100 -0.020 0.000 0.835 149 P CB 1.180 32.848 31.700 -0.054 0.000 1.324 150 V N -3.455 116.367 119.914 -0.152 0.000 2.914 150 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 150 V C -0.298 175.708 176.094 -0.147 0.000 1.084 150 V CA -0.666 61.506 62.300 -0.214 0.000 0.963 150 V CB 1.178 32.680 31.823 -0.536 0.000 1.025 150 V HN 0.815 nan 8.190 nan 0.000 0.432 151 T N 0.266 114.749 114.554 -0.117 0.000 2.885 151 T HA 0.844 5.194 4.350 -0.000 0.000 0.285 151 T C -0.692 173.952 174.700 -0.092 0.000 1.019 151 T CA -0.722 61.327 62.100 -0.084 0.000 1.010 151 T CB 1.601 70.430 68.868 -0.066 0.000 1.022 151 T HN 1.031 nan 8.240 nan 0.000 0.466 152 V N 1.939 121.814 119.914 -0.065 0.000 2.638 152 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 152 V C 0.080 176.143 176.094 -0.051 0.000 1.052 152 V CA -0.756 61.493 62.300 -0.086 0.000 0.885 152 V CB 1.634 33.438 31.823 -0.032 0.000 0.999 152 V HN 1.163 nan 8.190 nan 0.000 0.424 153 S N 3.102 118.720 115.700 -0.136 0.000 2.759 153 S HA 0.823 5.293 4.470 -0.000 0.000 0.310 153 S C -2.119 172.359 174.600 -0.204 0.000 1.123 153 S CA -0.493 57.677 58.200 -0.050 0.000 0.959 153 S CB 1.633 64.809 63.200 -0.040 0.000 1.172 153 S HN 0.584 nan 8.310 nan 0.000 0.539 154 W N 1.520 122.832 121.300 0.020 0.000 2.756 154 W HA 0.474 5.134 4.660 -0.000 0.000 0.333 154 W C -0.278 176.264 176.519 0.038 0.000 1.025 154 W CA -0.352 57.020 57.345 0.045 0.000 1.246 154 W CB 0.892 30.394 29.460 0.071 0.000 1.358 154 W HN 0.821 nan 8.180 nan 0.000 0.444 155 N N 2.066 120.880 118.700 0.190 0.000 2.758 155 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 155 N C 0.460 176.004 175.510 0.057 0.000 1.076 155 N CA 1.658 54.776 53.050 0.112 0.000 0.696 155 N CB -1.645 36.923 38.487 0.134 0.000 0.979 155 N HN 0.522 nan 8.380 nan 0.000 0.550 156 S N -3.417 112.291 115.700 0.015 0.000 2.981 156 S HA -0.201 4.269 4.470 -0.000 0.000 0.274 156 S C 1.296 175.908 174.600 0.019 0.000 1.297 156 S CA 2.103 60.301 58.200 -0.002 0.000 1.266 156 S CB -1.356 61.841 63.200 -0.006 0.000 1.542 156 S HN 1.784 nan 8.310 nan 0.000 0.674 157 G N -0.639 108.196 108.800 0.059 0.000 2.192 157 G HA2 0.052 4.012 3.960 -0.000 0.000 0.193 157 G HA3 0.052 4.012 3.960 -0.000 0.000 0.193 157 G C 0.807 175.748 174.900 0.069 0.000 0.999 157 G CA 0.918 46.059 45.100 0.067 0.000 0.659 157 G HN 1.507 nan 8.290 nan 0.000 0.503 158 A N -0.622 122.238 122.820 0.068 0.000 1.933 158 A HA 0.442 4.762 4.320 -0.000 0.000 0.218 158 A C 1.296 178.925 177.584 0.075 0.000 1.175 158 A CA 1.819 53.890 52.037 0.056 0.000 0.628 158 A CB -0.056 18.970 19.000 0.043 0.000 0.814 158 A HN 1.359 nan 8.150 nan 0.000 0.444 159 L N 0.837 122.135 121.223 0.125 0.000 2.262 159 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 159 L C 0.776 177.730 176.870 0.139 0.000 1.035 159 L CA 0.978 55.900 54.840 0.137 0.000 0.820 159 L CB 1.226 43.406 42.059 0.202 0.000 1.204 159 L HN 0.279 nan 8.230 nan 0.000 0.424 160 T N -1.206 113.392 114.554 0.075 0.000 2.966 160 T HA 0.235 4.584 4.350 -0.000 0.000 0.254 160 T C 0.697 175.404 174.700 0.012 0.000 0.961 160 T CA 0.024 62.155 62.100 0.053 0.000 0.915 160 T CB -0.082 68.812 68.868 0.044 0.000 1.186 160 T HN 0.421 nan 8.240 nan 0.000 0.505 161 S N 1.339 117.043 115.700 0.006 0.000 2.499 161 S HA 0.522 4.992 4.470 -0.000 0.000 0.275 161 S C 1.315 175.890 174.600 -0.042 0.000 1.257 161 S CA 0.376 58.569 58.200 -0.011 0.000 1.050 161 S CB 0.423 63.623 63.200 -0.001 0.000 0.937 161 S HN 1.080 nan 8.310 nan 0.000 0.490 162 G N 2.278 111.047 108.800 -0.052 0.000 2.132 162 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.234 162 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.234 162 G C -0.075 174.749 174.900 -0.125 0.000 0.989 162 G CA -0.159 44.892 45.100 -0.081 0.000 0.676 162 G HN 0.679 nan 8.290 nan 0.000 0.522 163 V N 0.576 120.424 119.914 -0.110 0.000 2.394 163 V HA 0.648 4.768 4.120 -0.000 0.000 0.282 163 V C 0.033 176.105 176.094 -0.037 0.000 1.031 163 V CA -0.604 61.613 62.300 -0.139 0.000 0.881 163 V CB 1.638 33.379 31.823 -0.137 0.000 0.982 163 V HN 0.455 nan 8.190 nan 0.000 0.451 164 H N 2.201 121.176 119.070 -0.158 0.000 2.800 164 H HA 0.501 5.057 4.556 -0.000 0.000 0.322 164 H C -0.368 174.839 175.328 -0.202 0.000 0.979 164 H CA -0.173 55.739 56.048 -0.227 0.000 1.277 164 H CB 1.313 30.856 29.762 -0.364 0.000 1.484 164 H HN 0.658 nan 8.280 nan 0.000 0.512 165 T N 6.235 120.541 114.554 -0.413 0.000 2.744 165 T HA 0.215 4.565 4.350 -0.000 0.000 0.291 165 T C -0.028 174.460 174.700 -0.354 0.000 0.957 165 T CA -0.355 61.637 62.100 -0.180 0.000 1.002 165 T CB -0.123 68.712 68.868 -0.055 0.000 0.919 165 T HN 0.274 nan 8.240 nan 0.000 0.468 166 F N 4.395 124.332 119.950 -0.022 0.000 2.403 166 F HA 0.328 4.855 4.527 -0.000 0.000 0.320 166 F C -1.131 174.689 175.800 0.032 0.000 1.176 166 F CA -1.830 56.192 58.000 0.036 0.000 1.206 166 F CB 0.069 39.147 39.000 0.130 0.000 1.235 166 F HN 0.375 nan 8.300 nan 0.000 0.565 167 P HA 0.219 nan 4.420 nan 0.000 0.274 167 P C -1.269 176.158 177.300 0.211 0.000 1.260 167 P CA -0.423 62.784 63.100 0.177 0.000 0.793 167 P CB 0.416 32.209 31.700 0.157 0.000 1.048 168 A N 0.158 123.085 122.820 0.179 0.000 2.295 168 A HA 0.575 4.895 4.320 -0.000 0.000 0.318 168 A C -0.074 177.639 177.584 0.214 0.000 1.134 168 A CA -0.609 51.559 52.037 0.218 0.000 0.827 168 A CB 0.670 19.802 19.000 0.220 0.000 1.136 168 A HN 0.391 nan 8.150 nan 0.000 0.493 169 V N 0.241 120.277 119.914 0.203 0.000 2.483 169 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 169 V C -0.241 175.946 176.094 0.156 0.000 1.035 169 V CA -0.862 61.530 62.300 0.154 0.000 0.896 169 V CB 1.022 32.892 31.823 0.080 0.000 0.986 169 V HN 0.827 nan 8.190 nan 0.000 0.447 170 L N 4.692 125.969 121.223 0.089 0.000 2.313 170 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 170 L C 0.445 177.240 176.870 -0.124 0.000 1.092 170 L CA 0.586 55.328 54.840 -0.163 0.000 0.831 170 L CB 0.815 42.769 42.059 -0.175 0.000 1.159 170 L HN 0.885 nan 8.230 nan 0.000 0.442 171 Q N 2.405 122.106 119.800 -0.167 0.000 2.317 171 Q HA 0.182 4.522 4.340 -0.000 0.000 0.229 171 Q C 1.216 177.147 176.000 -0.115 0.000 0.984 171 Q CA 0.080 55.819 55.803 -0.106 0.000 0.911 171 Q CB 1.046 29.729 28.738 -0.092 0.000 1.217 171 Q HN 0.764 nan 8.270 nan 0.000 0.501 172 S N 0.717 116.370 115.700 -0.078 0.000 2.387 172 S HA -0.210 4.260 4.470 -0.000 0.000 0.230 172 S C 1.740 176.285 174.600 -0.092 0.000 1.035 172 S CA 1.969 60.126 58.200 -0.072 0.000 1.014 172 S CB -0.390 62.780 63.200 -0.051 0.000 0.836 172 S HN 0.752 nan 8.310 nan 0.000 0.466 173 S N -0.118 115.523 115.700 -0.098 0.000 2.500 173 S HA 0.178 4.648 4.470 -0.000 0.000 0.239 173 S C 1.659 176.164 174.600 -0.158 0.000 0.989 173 S CA 1.209 59.344 58.200 -0.109 0.000 0.951 173 S CB -0.832 62.313 63.200 -0.093 0.000 0.759 173 S HN 1.392 nan 8.310 nan 0.000 0.523 174 G N 0.270 108.953 108.800 -0.194 0.000 2.157 174 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 174 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 174 G C -0.131 174.556 174.900 -0.356 0.000 0.979 174 G CA 0.258 45.198 45.100 -0.266 0.000 0.650 174 G HN 0.559 nan 8.290 nan 0.000 0.529 175 L N -0.527 120.514 121.223 -0.304 0.000 2.330 175 L HA 0.740 5.080 4.340 -0.000 0.000 0.271 175 L C 0.325 176.963 176.870 -0.387 0.000 1.013 175 L CA -1.593 53.084 54.840 -0.272 0.000 0.816 175 L CB 1.098 43.080 42.059 -0.128 0.000 1.287 175 L HN 0.058 nan 8.230 nan 0.000 0.435 176 Y N 0.067 120.171 120.300 -0.326 0.000 2.403 176 Y HA 0.557 5.107 4.550 -0.000 0.000 0.323 176 Y C 0.523 176.110 175.900 -0.522 0.000 1.226 176 Y CA -0.369 57.443 58.100 -0.480 0.000 1.235 176 Y CB 1.964 39.964 38.460 -0.767 0.000 1.248 176 Y HN 0.603 nan 8.280 nan 0.000 0.489 177 S N 1.975 117.669 115.700 -0.010 0.000 2.550 177 S HA 0.842 5.312 4.470 -0.000 0.000 0.270 177 S C -1.559 173.193 174.600 0.254 0.000 1.145 177 S CA -0.872 57.434 58.200 0.177 0.000 0.852 177 S CB 1.472 64.755 63.200 0.139 0.000 1.119 177 S HN 0.691 nan 8.310 nan 0.000 0.465 178 L N -1.147 120.266 121.223 0.317 0.000 2.251 178 L HA 1.036 5.376 4.340 -0.000 0.000 0.244 178 L C -0.617 176.386 176.870 0.222 0.000 1.095 178 L CA -0.760 54.232 54.840 0.254 0.000 0.910 178 L CB 1.178 43.403 42.059 0.277 0.000 1.516 178 L HN 0.676 nan 8.230 nan 0.000 0.429 179 S N -0.589 115.262 115.700 0.251 0.000 2.549 179 S HA 0.758 5.227 4.470 -0.000 0.000 0.280 179 S C -1.138 173.695 174.600 0.388 0.000 1.109 179 S CA -0.610 57.753 58.200 0.271 0.000 0.905 179 S CB 1.715 65.033 63.200 0.197 0.000 1.081 179 S HN 0.881 nan 8.310 nan 0.000 0.477 180 S N 1.733 117.650 115.700 0.362 0.000 2.473 180 S HA 0.795 5.265 4.470 -0.000 0.000 0.307 180 S C -0.693 174.139 174.600 0.386 0.000 1.094 180 S CA -0.605 57.831 58.200 0.393 0.000 1.070 180 S CB 0.522 64.014 63.200 0.487 0.000 1.019 180 S HN 0.821 nan 8.310 nan 0.000 0.480 181 V N 2.288 122.339 119.914 0.229 0.000 2.823 181 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 181 V C -0.873 175.103 176.094 -0.197 0.000 1.072 181 V CA -0.782 61.558 62.300 0.066 0.000 0.937 181 V CB 1.509 33.443 31.823 0.184 0.000 1.013 181 V HN 0.627 nan 8.190 nan 0.000 0.430 182 V N 2.181 121.866 119.914 -0.381 0.000 2.540 182 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 182 V C 0.253 176.154 176.094 -0.322 0.000 1.035 182 V CA -0.193 61.815 62.300 -0.487 0.000 0.873 182 V CB 1.824 33.135 31.823 -0.854 0.000 0.992 182 V HN 1.048 nan 8.190 nan 0.000 0.428 183 T N 4.883 119.305 114.554 -0.221 0.000 2.767 183 T HA 0.706 5.056 4.350 -0.000 0.000 0.284 183 T C -0.252 174.364 174.700 -0.140 0.000 0.973 183 T CA -0.318 61.688 62.100 -0.156 0.000 0.996 183 T CB 1.284 70.093 68.868 -0.097 0.000 0.927 183 T HN 0.811 nan 8.240 nan 0.000 0.456 184 V N 1.877 121.713 119.914 -0.129 0.000 3.206 184 V HA 0.820 4.940 4.120 -0.000 0.000 0.305 184 V C -3.160 172.912 176.094 -0.037 0.000 1.257 184 V CA -3.132 59.124 62.300 -0.074 0.000 1.057 184 V CB 1.823 33.593 31.823 -0.089 0.000 1.075 184 V HN 0.479 nan 8.190 nan 0.000 0.443 185 P HA 0.451 nan 4.420 nan 0.000 0.281 185 P C 0.447 177.759 177.300 0.019 0.000 1.249 185 P CA -0.238 62.867 63.100 0.008 0.000 0.810 185 P CB 1.303 33.014 31.700 0.018 0.000 1.008 186 S N 0.059 115.767 115.700 0.012 0.000 2.447 186 S HA -0.107 4.363 4.470 -0.000 0.000 0.233 186 S C 1.750 176.371 174.600 0.034 0.000 1.006 186 S CA 1.253 59.465 58.200 0.019 0.000 0.957 186 S CB -0.783 62.424 63.200 0.011 0.000 0.773 186 S HN 0.480 nan 8.310 nan 0.000 0.507 187 S N 2.489 118.208 115.700 0.031 0.000 2.359 187 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 187 S C 2.306 176.934 174.600 0.047 0.000 1.035 187 S CA 1.573 59.793 58.200 0.033 0.000 1.018 187 S CB -0.565 62.650 63.200 0.025 0.000 0.876 187 S HN 0.763 nan 8.310 nan 0.000 0.448 188 S N 2.146 117.887 115.700 0.068 0.000 2.371 188 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 188 S C 0.946 175.628 174.600 0.136 0.000 1.029 188 S CA -0.049 58.207 58.200 0.094 0.000 0.978 188 S CB -1.001 62.277 63.200 0.131 0.000 0.833 188 S HN 0.530 nan 8.310 nan 0.000 0.466 189 L N 2.926 124.248 121.223 0.165 0.000 2.706 189 L HA 0.309 4.648 4.340 -0.000 0.000 0.282 189 L C 0.990 177.927 176.870 0.112 0.000 1.219 189 L CA 1.085 56.027 54.840 0.170 0.000 0.935 189 L CB -0.481 41.632 42.059 0.091 0.000 1.204 189 L HN 0.611 nan 8.230 nan 0.000 0.491 190 G N 2.028 110.898 108.800 0.117 0.000 2.132 190 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.228 190 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.228 190 G C 0.453 175.382 174.900 0.049 0.000 1.000 190 G CA 0.828 45.972 45.100 0.072 0.000 0.693 190 G HN 1.308 nan 8.290 nan 0.000 0.515 191 T N -4.108 110.472 114.554 0.044 0.000 3.680 191 T HA 0.330 4.680 4.350 -0.000 0.000 0.299 191 T C 0.637 175.323 174.700 -0.023 0.000 0.922 191 T CA 1.307 63.415 62.100 0.014 0.000 1.100 191 T CB 0.121 68.998 68.868 0.015 0.000 1.149 191 T HN 0.620 nan 8.240 nan 0.000 0.507 192 Q N 2.155 121.930 119.800 -0.043 0.000 2.312 192 Q HA 0.631 4.971 4.340 -0.000 0.000 0.236 192 Q C -1.029 174.780 176.000 -0.319 0.000 0.965 192 Q CA 0.328 56.014 55.803 -0.195 0.000 0.894 192 Q CB 1.358 29.953 28.738 -0.239 0.000 1.225 192 Q HN 0.457 nan 8.270 nan 0.000 0.478 193 T N 3.179 117.463 114.554 -0.451 0.000 2.829 193 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 193 T C -1.362 173.083 174.700 -0.425 0.000 0.999 193 T CA -0.249 61.669 62.100 -0.304 0.000 0.983 193 T CB 0.373 69.172 68.868 -0.115 0.000 0.968 193 T HN 0.391 nan 8.240 nan 0.000 0.446 194 Y N 2.428 122.819 120.300 0.152 0.000 2.332 194 Y HA 0.608 5.158 4.550 -0.000 0.000 0.326 194 Y C -0.125 175.967 175.900 0.320 0.000 0.978 194 Y CA -1.065 57.208 58.100 0.288 0.000 1.205 194 Y CB 0.871 39.503 38.460 0.287 0.000 1.131 194 Y HN 0.462 nan 8.280 nan 0.000 0.462 195 I N 3.587 124.385 120.570 0.379 0.000 2.498 195 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 195 I C -0.568 175.332 176.117 -0.361 0.000 1.032 195 I CA -1.008 60.317 61.300 0.042 0.000 1.073 195 I CB 1.610 39.608 38.000 -0.002 0.000 1.251 195 I HN 0.610 nan 8.210 nan 0.000 0.426 196 c N 2.622 120.733 118.600 -0.816 0.000 2.330 196 c HA 0.630 5.200 4.570 -0.000 0.000 0.344 196 c C -0.267 173.472 174.090 -0.585 0.000 1.273 196 c CA -0.812 54.767 56.329 -1.250 0.000 1.879 196 c CB -0.478 41.210 42.510 -1.371 0.000 2.376 196 c HN 0.796 nan 8.230 nan 0.000 0.534 197 N N 1.846 120.261 118.700 -0.476 0.000 2.446 197 N HA 0.593 5.333 4.740 -0.000 0.000 0.265 197 N C -1.020 174.354 175.510 -0.226 0.000 0.975 197 N CA -0.489 52.403 53.050 -0.264 0.000 0.928 197 N CB 1.756 40.139 38.487 -0.174 0.000 1.160 197 N HN 0.639 nan 8.380 nan 0.000 0.495 198 V N 1.765 121.566 119.914 -0.188 0.000 2.459 198 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 198 V C -0.367 175.658 176.094 -0.115 0.000 1.029 198 V CA -0.769 61.435 62.300 -0.161 0.000 0.874 198 V CB 1.498 33.219 31.823 -0.170 0.000 0.985 198 V HN 0.666 nan 8.190 nan 0.000 0.438 199 N N 2.086 120.726 118.700 -0.100 0.000 2.354 199 N HA 0.333 5.073 4.740 -0.000 0.000 0.287 199 N C -1.080 174.409 175.510 -0.036 0.000 1.016 199 N CA -0.482 52.530 53.050 -0.064 0.000 0.871 199 N CB 1.290 39.738 38.487 -0.066 0.000 1.299 199 N HN 0.852 nan 8.380 nan 0.000 0.482 200 H N 3.440 122.435 119.070 -0.125 0.000 2.791 200 H HA 0.238 4.794 4.556 -0.000 0.000 0.272 200 H C 0.096 175.384 175.328 -0.067 0.000 1.188 200 H CA -0.244 55.730 56.048 -0.123 0.000 1.436 200 H CB 0.844 30.532 29.762 -0.124 0.000 1.467 200 H HN 0.566 nan 8.280 nan 0.000 0.500 201 K N 2.987 123.223 120.400 -0.273 0.000 2.057 201 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 201 K C -0.979 175.474 176.600 -0.244 0.000 1.049 201 K CA 1.286 57.450 56.287 -0.206 0.000 0.931 201 K CB -0.384 32.025 32.500 -0.151 0.000 0.714 201 K HN 0.442 nan 8.250 nan 0.000 0.440 202 P HA -0.159 nan 4.420 nan 0.000 0.218 202 P C 0.913 178.122 177.300 -0.152 0.000 1.148 202 P CA 1.469 64.399 63.100 -0.283 0.000 0.822 202 P CB 0.109 31.587 31.700 -0.370 0.000 0.784 203 S N -2.385 113.230 115.700 -0.142 0.000 2.540 203 S HA 0.049 4.518 4.470 -0.000 0.000 0.218 203 S C 0.864 175.489 174.600 0.041 0.000 0.977 203 S CA -0.305 57.940 58.200 0.074 0.000 0.918 203 S CB -1.201 62.175 63.200 0.293 0.000 0.806 203 S HN 0.185 nan 8.310 nan 0.000 0.496 204 N N 0.916 119.602 118.700 -0.024 0.000 2.714 204 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 204 N C -0.831 174.686 175.510 0.012 0.000 1.014 204 N CA 1.066 54.106 53.050 -0.017 0.000 0.735 204 N CB -1.303 37.176 38.487 -0.014 0.000 0.924 204 N HN 0.545 nan 8.380 nan 0.000 0.540 205 T N 0.922 115.500 114.554 0.040 0.000 2.855 205 T HA 0.523 4.873 4.350 -0.000 0.000 0.281 205 T C -0.845 173.858 174.700 0.006 0.000 1.007 205 T CA -0.382 61.740 62.100 0.037 0.000 1.009 205 T CB 0.969 69.882 68.868 0.075 0.000 0.983 205 T HN 0.210 nan 8.240 nan 0.000 0.455 206 K N 3.114 123.502 120.400 -0.020 0.000 2.468 206 K HA 0.716 5.035 4.320 -0.000 0.000 0.252 206 K C -1.610 174.955 176.600 -0.058 0.000 0.932 206 K CA -0.902 55.359 56.287 -0.043 0.000 0.794 206 K CB 2.535 35.009 32.500 -0.042 0.000 1.241 206 K HN 0.368 nan 8.250 nan 0.000 0.428 207 V N 1.356 121.220 119.914 -0.084 0.000 3.049 207 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 207 V C -1.330 174.691 176.094 -0.122 0.000 1.148 207 V CA -0.972 61.269 62.300 -0.099 0.000 0.990 207 V CB 2.568 34.321 31.823 -0.116 0.000 1.039 207 V HN 0.755 nan 8.190 nan 0.000 0.430 208 D N 2.433 122.766 120.400 -0.112 0.000 2.649 208 D HA 0.575 5.215 4.640 -0.000 0.000 0.249 208 D C -0.921 175.311 176.300 -0.113 0.000 1.112 208 D CA -0.640 53.284 54.000 -0.127 0.000 0.850 208 D CB 2.916 43.661 40.800 -0.092 0.000 1.399 208 D HN 0.398 nan 8.370 nan 0.000 0.503 209 K N 1.442 121.761 120.400 -0.135 0.000 2.545 209 K HA 0.182 4.502 4.320 -0.000 0.000 0.252 209 K C -0.795 175.781 176.600 -0.040 0.000 0.948 209 K CA -0.779 55.457 56.287 -0.084 0.000 0.827 209 K CB 1.244 33.688 32.500 -0.093 0.000 1.128 209 K HN -0.038 nan 8.250 nan 0.000 0.429 210 K N 3.851 124.257 120.400 0.011 0.000 2.383 210 K HA 0.173 4.493 4.320 -0.000 0.000 0.286 210 K C -1.010 175.656 176.600 0.110 0.000 1.051 210 K CA -0.177 56.149 56.287 0.065 0.000 0.974 210 K CB 0.428 32.962 32.500 0.058 0.000 0.968 210 K HN 0.462 nan 8.250 nan 0.000 0.475 211 V N 6.107 126.134 119.914 0.189 0.000 2.432 211 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 211 V C 0.279 176.498 176.094 0.209 0.000 1.043 211 V CA -0.366 62.065 62.300 0.218 0.000 0.925 211 V CB 0.922 32.941 31.823 0.328 0.000 0.985 211 V HN 0.845 nan 8.190 nan 0.000 0.466 212 E N 6.301 126.591 120.200 0.150 0.000 2.408 212 E HA 0.639 4.989 4.350 -0.000 0.000 0.275 212 E C -3.062 173.595 176.600 0.096 0.000 0.935 212 E CA -2.121 54.359 56.400 0.133 0.000 0.775 212 E CB 2.574 32.342 29.700 0.112 0.000 1.277 212 E HN 0.385 nan 8.360 nan 0.000 0.455 213 P HA 0.136 nan 4.420 nan 0.000 0.274 213 P C -0.834 176.496 177.300 0.051 0.000 1.256 213 P CA -0.515 62.620 63.100 0.059 0.000 0.795 213 P CB 0.736 32.469 31.700 0.055 0.000 1.038 214 K N 0.596 121.020 120.400 0.039 0.000 2.276 214 K HA 0.231 4.551 4.320 -0.000 0.000 0.283 214 K C 0.968 177.586 176.600 0.030 0.000 1.044 214 K CA -0.208 56.099 56.287 0.033 0.000 0.944 214 K CB 0.549 33.065 32.500 0.026 0.000 1.012 214 K HN 0.534 nan 8.250 nan 0.000 0.472 215 S N 0.000 115.717 115.700 0.029 0.000 2.498 215 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 215 S CA 0.000 58.215 58.200 0.026 0.000 1.107 215 S CB 0.000 63.214 63.200 0.024 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517