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 2pjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQLKNVGIT LSGKGYERFS LENINLEVNG EKVIILGPNG SGKTTLLRAI DATA SEQUENCE SGLLPYSGNI FINGMEVRKI RNYIRYSTNL PEAYEIGVTV NDIVYLYEEL DATA SEQUENCE KGLDRDLFLE MLKALKLGEE ILRRKLYKLS AGQSVLVRTS LALASQPEIV DATA SEQUENCE GLDEPFENVD AARRHVISRY IKEYGKEGIL VTHELDMLNL YKEYKAYFLV DATA SEQUENCE GNRLQGPISV SELLESSIVE GERNDALLVL DIMDKKVSIV KGDLGMKFGA DATA SEQUENCE LGSLNRIYGI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 I N 4.298 124.915 120.570 0.078 0.000 2.406 2 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 2 I C -0.698 175.453 176.117 0.057 0.000 0.999 2 I CA -0.533 60.807 61.300 0.068 0.000 1.124 2 I CB 2.081 40.113 38.000 0.054 0.000 1.289 2 I HN 0.636 nan 8.210 nan 0.000 0.441 3 Q N 6.206 126.062 119.800 0.093 0.000 2.325 3 Q HA 0.552 4.892 4.340 -0.000 0.000 0.270 3 Q C -1.493 174.565 176.000 0.097 0.000 1.020 3 Q CA -0.901 54.966 55.803 0.107 0.000 0.785 3 Q CB 2.762 31.602 28.738 0.171 0.000 1.259 3 Q HN 0.410 nan 8.270 nan 0.000 0.452 4 L N 3.444 124.683 121.223 0.027 0.000 2.272 4 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 4 L C -0.457 176.438 176.870 0.042 0.000 1.032 4 L CA -0.275 54.562 54.840 -0.006 0.000 0.810 4 L CB 0.778 42.799 42.059 -0.064 0.000 1.205 4 L HN 0.295 nan 8.230 nan 0.000 0.422 5 K N 3.294 123.743 120.400 0.081 0.000 2.389 5 K HA 0.268 4.587 4.320 -0.000 0.000 0.261 5 K C -0.016 176.630 176.600 0.078 0.000 1.014 5 K CA -0.608 55.744 56.287 0.108 0.000 0.920 5 K CB 0.842 33.469 32.500 0.213 0.000 1.149 5 K HN 0.499 nan 8.250 nan 0.000 0.444 6 N N 0.838 119.570 118.700 0.053 0.000 2.705 6 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 6 N C -0.977 174.561 175.510 0.047 0.000 1.008 6 N CA 0.324 53.400 53.050 0.044 0.000 0.742 6 N CB -0.912 37.604 38.487 0.047 0.000 0.906 6 N HN 0.311 nan 8.380 nan 0.000 0.541 7 V N 0.011 119.945 119.914 0.035 0.000 2.614 7 V HA 0.662 4.782 4.120 -0.000 0.000 0.291 7 V C 1.450 177.566 176.094 0.036 0.000 1.049 7 V CA 0.355 62.682 62.300 0.046 0.000 1.038 7 V CB 1.366 33.178 31.823 -0.018 0.000 0.980 7 V HN 0.488 nan 8.190 nan 0.000 0.481 8 G N 4.801 113.636 108.800 0.059 0.000 2.591 8 G HA2 0.810 4.770 3.960 -0.000 0.000 0.306 8 G HA3 0.810 4.770 3.960 -0.000 0.000 0.306 8 G C -1.126 173.799 174.900 0.043 0.000 1.334 8 G CA -0.627 44.486 45.100 0.022 0.000 0.981 8 G HN 0.861 nan 8.290 nan 0.000 0.491 9 I N -1.320 119.257 120.570 0.010 0.000 2.656 9 I HA 0.518 4.688 4.170 -0.000 0.000 0.292 9 I C -0.485 175.627 176.117 -0.009 0.000 1.144 9 I CA -0.901 60.415 61.300 0.026 0.000 1.038 9 I CB 2.311 40.338 38.000 0.045 0.000 1.244 9 I HN 0.264 nan 8.210 nan 0.000 0.420 10 T N 5.863 120.417 114.554 0.000 0.000 2.814 10 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 10 T C 1.208 175.931 174.700 0.038 0.000 0.956 10 T CA -0.193 61.906 62.100 -0.002 0.000 1.123 10 T CB 1.193 70.062 68.868 0.001 0.000 0.902 10 T HN 0.499 nan 8.240 nan 0.000 0.528 11 L N 2.184 123.453 121.223 0.076 0.000 2.316 11 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 11 L C 1.131 178.084 176.870 0.139 0.000 1.070 11 L CA 0.151 55.075 54.840 0.139 0.000 0.820 11 L CB 0.041 42.257 42.059 0.262 0.000 0.992 11 L HN 0.659 nan 8.230 nan 0.000 0.466 12 S N -1.530 114.267 115.700 0.162 0.000 2.570 12 S HA 0.756 5.226 4.470 -0.000 0.000 0.270 12 S C -0.176 174.485 174.600 0.101 0.000 1.149 12 S CA -0.229 58.042 58.200 0.118 0.000 0.837 12 S CB 2.195 65.462 63.200 0.111 0.000 1.124 12 S HN 0.403 nan 8.310 nan 0.000 0.465 13 G N 0.880 109.719 108.800 0.065 0.000 2.632 13 G HA2 0.130 4.090 3.960 -0.000 0.000 0.224 13 G HA3 0.130 4.090 3.960 -0.000 0.000 0.224 13 G C -0.898 174.020 174.900 0.031 0.000 1.341 13 G CA -0.003 45.129 45.100 0.053 0.000 0.880 13 G HN 1.689 nan 8.290 nan 0.000 0.566 14 K N -1.137 119.275 120.400 0.019 0.000 2.551 14 K HA 0.696 5.016 4.320 -0.000 0.000 0.269 14 K C 0.900 177.476 176.600 -0.040 0.000 0.949 14 K CA 0.187 56.465 56.287 -0.015 0.000 0.849 14 K CB 1.512 33.997 32.500 -0.026 0.000 1.411 14 K HN 2.618 nan 8.250 nan 0.000 0.432 15 G N 1.482 110.224 108.800 -0.097 0.000 2.622 15 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.307 15 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.307 15 G C 0.377 175.208 174.900 -0.115 0.000 1.226 15 G CA 0.879 45.849 45.100 -0.218 0.000 0.997 15 G HN 0.679 nan 8.290 nan 0.000 0.551 16 Y N 1.932 122.237 120.300 0.008 0.000 2.352 16 Y HA 0.167 4.717 4.550 -0.000 0.000 0.292 16 Y C 1.854 177.765 175.900 0.017 0.000 1.136 16 Y CA 1.604 59.709 58.100 0.009 0.000 1.227 16 Y CB 0.222 38.687 38.460 0.008 0.000 0.991 16 Y HN 0.262 nan 8.280 nan 0.000 0.545 17 E N 1.456 121.751 120.200 0.158 0.000 2.751 17 E HA 0.235 4.585 4.350 -0.000 0.000 0.219 17 E C -0.236 176.419 176.600 0.091 0.000 1.060 17 E CA -0.229 56.241 56.400 0.117 0.000 0.893 17 E CB 0.333 30.094 29.700 0.102 0.000 1.300 17 E HN 0.488 nan 8.360 nan 0.000 0.433 18 R N -0.006 120.550 120.500 0.092 0.000 2.888 18 R HA 0.633 4.973 4.340 -0.000 0.000 0.266 18 R C -1.049 175.338 176.300 0.145 0.000 1.020 18 R CA -0.816 55.339 56.100 0.093 0.000 0.963 18 R CB 1.346 31.671 30.300 0.041 0.000 1.197 18 R HN 0.026 nan 8.270 nan 0.000 0.481 19 F N 0.904 120.866 119.950 0.021 0.000 2.458 19 F HA 0.576 5.103 4.527 -0.000 0.000 0.336 19 F C -1.186 174.629 175.800 0.025 0.000 1.114 19 F CA -0.178 57.835 58.000 0.022 0.000 0.987 19 F CB 2.195 41.206 39.000 0.018 0.000 1.130 19 F HN 0.646 nan 8.300 nan 0.000 0.458 20 S N 5.141 120.315 115.700 -0.877 0.000 2.595 20 S HA 0.620 5.090 4.470 -0.000 0.000 0.281 20 S C -1.028 173.204 174.600 -0.613 0.000 1.117 20 S CA -0.813 57.086 58.200 -0.502 0.000 0.873 20 S CB 1.832 64.879 63.200 -0.255 0.000 1.108 20 S HN 0.577 nan 8.310 nan 0.000 0.477 21 L N 2.368 123.432 121.223 -0.265 0.000 2.326 21 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 21 L C 0.112 176.918 176.870 -0.107 0.000 1.092 21 L CA -0.189 54.565 54.840 -0.143 0.000 0.810 21 L CB 0.498 42.536 42.059 -0.035 0.000 1.153 21 L HN 0.525 nan 8.230 nan 0.000 0.439 22 E N 1.804 121.958 120.200 -0.078 0.000 2.369 22 E HA 0.261 4.611 4.350 -0.000 0.000 0.270 22 E C -0.578 176.015 176.600 -0.011 0.000 0.909 22 E CA -0.907 55.467 56.400 -0.043 0.000 0.775 22 E CB 1.698 31.367 29.700 -0.051 0.000 1.270 22 E HN 0.551 nan 8.360 nan 0.000 0.445 23 N N 0.366 119.067 118.700 0.002 0.000 2.727 23 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 23 N C -0.483 175.037 175.510 0.018 0.000 1.048 23 N CA 0.160 53.219 53.050 0.014 0.000 0.714 23 N CB -0.851 37.646 38.487 0.017 0.000 0.959 23 N HN 0.313 nan 8.380 nan 0.000 0.544 24 I N 0.847 121.423 120.570 0.011 0.000 2.352 24 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 24 I C 0.301 176.418 176.117 -0.001 0.000 1.036 24 I CA 0.163 61.466 61.300 0.004 0.000 1.336 24 I CB 0.423 38.417 38.000 -0.009 0.000 1.407 24 I HN 0.203 nan 8.210 nan 0.000 0.497 25 N N 6.767 125.467 118.700 -0.001 0.000 2.296 25 N HA 0.664 5.404 4.740 -0.000 0.000 0.294 25 N C -1.273 174.215 175.510 -0.037 0.000 1.033 25 N CA -0.506 52.543 53.050 -0.002 0.000 0.839 25 N CB 3.179 41.679 38.487 0.021 0.000 1.395 25 N HN 0.373 nan 8.380 nan 0.000 0.479 26 L N 0.854 122.045 121.223 -0.053 0.000 2.591 26 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 26 L C -1.447 175.388 176.870 -0.057 0.000 0.935 26 L CA -0.296 54.474 54.840 -0.116 0.000 0.873 26 L CB 2.067 43.988 42.059 -0.231 0.000 1.397 26 L HN 0.463 nan 8.230 nan 0.000 0.414 27 E N 3.661 123.841 120.200 -0.034 0.000 2.234 27 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 27 E C -1.562 175.047 176.600 0.014 0.000 0.877 27 E CA -0.855 55.548 56.400 0.004 0.000 0.758 27 E CB 2.854 32.568 29.700 0.024 0.000 1.170 27 E HN 0.377 nan 8.360 nan 0.000 0.415 28 V N 4.100 124.027 119.914 0.021 0.000 2.531 28 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 28 V C -0.523 175.601 176.094 0.051 0.000 1.034 28 V CA -0.900 61.425 62.300 0.042 0.000 0.865 28 V CB 1.626 33.471 31.823 0.037 0.000 0.995 28 V HN 0.722 nan 8.190 nan 0.000 0.424 29 N N 3.114 121.844 118.700 0.050 0.000 2.336 29 N HA 0.453 5.193 4.740 -0.000 0.000 0.290 29 N C 0.404 175.935 175.510 0.036 0.000 1.058 29 N CA 0.036 53.113 53.050 0.046 0.000 0.865 29 N CB 2.296 40.806 38.487 0.039 0.000 1.581 29 N HN 0.998 nan 8.380 nan 0.000 0.480 30 G N 0.978 109.799 108.800 0.036 0.000 2.148 30 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.254 30 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.254 30 G C -0.391 174.509 174.900 -0.001 0.000 0.981 30 G CA 0.998 46.110 45.100 0.020 0.000 0.670 30 G HN 1.132 nan 8.290 nan 0.000 0.528 31 E N -1.504 118.698 120.200 0.004 0.000 2.401 31 E HA 0.622 4.972 4.350 -0.000 0.000 0.280 31 E C -0.945 175.660 176.600 0.010 0.000 1.039 31 E CA -1.311 55.066 56.400 -0.039 0.000 0.814 31 E CB 0.971 30.630 29.700 -0.069 0.000 1.275 31 E HN 0.111 nan 8.360 nan 0.000 0.448 32 K N 1.062 121.465 120.400 0.005 0.000 2.205 32 K HA 0.436 4.756 4.320 -0.000 0.000 0.279 32 K C -0.173 176.534 176.600 0.179 0.000 1.027 32 K CA -0.614 55.758 56.287 0.142 0.000 0.932 32 K CB 1.687 34.386 32.500 0.333 0.000 1.032 32 K HN 0.442 nan 8.250 nan 0.000 0.466 33 V N 0.424 120.448 119.914 0.183 0.000 2.919 33 V HA 0.617 4.737 4.120 -0.000 0.000 0.316 33 V C -0.397 175.803 176.094 0.178 0.000 1.077 33 V CA -1.046 61.385 62.300 0.219 0.000 0.977 33 V CB 1.455 33.450 31.823 0.285 0.000 1.039 33 V HN 0.594 nan 8.190 nan 0.000 0.441 34 I N 3.046 123.709 120.570 0.155 0.000 2.377 34 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 34 I C -0.500 175.652 176.117 0.059 0.000 0.987 34 I CA -0.467 60.864 61.300 0.050 0.000 1.185 34 I CB 1.816 39.791 38.000 -0.041 0.000 1.341 34 I HN 0.505 nan 8.210 nan 0.000 0.455 35 I N 6.975 127.563 120.570 0.030 0.000 2.339 35 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 35 I C -0.618 175.492 176.117 -0.011 0.000 0.994 35 I CA -0.514 60.806 61.300 0.034 0.000 1.191 35 I CB 1.302 39.324 38.000 0.037 0.000 1.343 35 I HN 0.304 nan 8.210 nan 0.000 0.458 36 L N 6.201 127.375 121.223 -0.082 0.000 2.307 36 L HA 0.830 5.169 4.340 -0.000 0.000 0.284 36 L C 0.248 177.158 176.870 0.067 0.000 1.023 36 L CA -0.379 54.418 54.840 -0.071 0.000 0.810 36 L CB 1.728 43.614 42.059 -0.288 0.000 1.231 36 L HN 0.719 nan 8.230 nan 0.000 0.423 37 G N 2.800 111.681 108.800 0.135 0.000 2.703 37 G HA2 0.537 4.497 3.960 -0.000 0.000 0.294 37 G HA3 0.537 4.497 3.960 -0.000 0.000 0.294 37 G C -3.187 171.828 174.900 0.191 0.000 1.451 37 G CA -0.887 44.325 45.100 0.185 0.000 0.869 37 G HN 0.207 nan 8.290 nan 0.000 0.516 38 P HA 0.065 nan 4.420 nan 0.000 0.269 38 P C -0.202 177.162 177.300 0.107 0.000 1.217 38 P CA -0.458 62.740 63.100 0.163 0.000 0.783 38 P CB 0.654 32.476 31.700 0.203 0.000 0.898 39 N N 0.447 119.151 118.700 0.006 0.000 2.356 39 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 39 N C 1.655 177.171 175.510 0.011 0.000 1.241 39 N CA 1.850 54.867 53.050 -0.057 0.000 0.861 39 N CB -0.451 37.926 38.487 -0.183 0.000 1.075 39 N HN 0.775 nan 8.380 nan 0.000 0.461 40 G N 0.293 109.107 108.800 0.024 0.000 2.176 40 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 40 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 40 G C 0.931 175.881 174.900 0.083 0.000 0.979 40 G CA 0.709 45.832 45.100 0.038 0.000 0.641 40 G HN 0.678 nan 8.290 nan 0.000 0.530 41 S N -0.424 115.344 115.700 0.114 0.000 2.522 41 S HA 0.407 4.877 4.470 -0.000 0.000 0.227 41 S C 2.157 176.855 174.600 0.165 0.000 0.986 41 S CA 1.456 59.753 58.200 0.162 0.000 0.929 41 S CB 0.269 63.577 63.200 0.179 0.000 0.769 41 S HN 2.376 nan 8.310 nan 0.000 0.529 42 G N 1.305 110.182 108.800 0.128 0.000 2.168 42 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.197 42 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.197 42 G C 0.712 175.661 174.900 0.081 0.000 0.997 42 G CA 0.191 45.357 45.100 0.109 0.000 0.658 42 G HN 0.486 nan 8.290 nan 0.000 0.513 43 K N -0.129 120.321 120.400 0.083 0.000 2.032 43 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 43 K C 2.497 179.128 176.600 0.052 0.000 1.048 43 K CA 1.900 58.227 56.287 0.067 0.000 0.927 43 K CB -0.355 32.191 32.500 0.077 0.000 0.712 43 K HN 0.315 nan 8.250 nan 0.000 0.441 44 T N 0.754 115.342 114.554 0.056 0.000 2.821 44 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 44 T C 1.947 176.672 174.700 0.042 0.000 1.046 44 T CA 1.599 63.728 62.100 0.048 0.000 1.139 44 T CB -0.311 68.587 68.868 0.051 0.000 0.871 44 T HN 0.268 nan 8.240 nan 0.000 0.454 45 T N 2.379 116.961 114.554 0.046 0.000 2.720 45 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 45 T C 1.842 176.556 174.700 0.023 0.000 1.037 45 T CA 0.717 62.842 62.100 0.041 0.000 1.144 45 T CB -0.415 68.484 68.868 0.052 0.000 0.864 45 T HN 0.060 nan 8.240 nan 0.000 0.444 46 L N 0.600 121.833 121.223 0.016 0.000 2.017 46 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 46 L C 2.153 179.006 176.870 -0.029 0.000 1.073 46 L CA 1.378 56.208 54.840 -0.017 0.000 0.745 46 L CB -0.900 41.153 42.059 -0.011 0.000 0.894 46 L HN 0.171 nan 8.230 nan 0.000 0.432 47 L N -0.692 120.534 121.223 0.004 0.000 2.083 47 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 47 L C 2.696 179.583 176.870 0.028 0.000 1.083 47 L CA 1.565 56.419 54.840 0.024 0.000 0.752 47 L CB -0.658 41.427 42.059 0.043 0.000 0.899 47 L HN 0.242 nan 8.230 nan 0.000 0.433 48 R N -1.127 119.388 120.500 0.025 0.000 2.083 48 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 48 R C 2.216 178.519 176.300 0.005 0.000 1.137 48 R CA 1.402 57.520 56.100 0.030 0.000 0.951 48 R CB -0.671 29.651 30.300 0.037 0.000 0.851 48 R HN 0.428 nan 8.270 nan 0.000 0.434 49 A N 1.414 124.217 122.820 -0.029 0.000 1.883 49 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 49 A C 2.193 179.630 177.584 -0.244 0.000 1.186 49 A CA 1.385 53.359 52.037 -0.105 0.000 0.624 49 A CB -0.582 18.307 19.000 -0.186 0.000 0.822 49 A HN 0.205 nan 8.150 nan 0.000 0.444 50 I N 0.165 120.604 120.570 -0.219 0.000 2.264 50 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 50 I C 1.885 177.873 176.117 -0.215 0.000 1.111 50 I CA 1.482 62.644 61.300 -0.231 0.000 1.382 50 I CB -0.159 37.768 38.000 -0.121 0.000 1.060 50 I HN 0.193 nan 8.210 nan 0.000 0.418 51 S N 0.298 115.951 115.700 -0.078 0.000 2.603 51 S HA 0.192 4.662 4.470 -0.000 0.000 0.220 51 S C 1.428 176.014 174.600 -0.022 0.000 0.967 51 S CA 0.651 58.844 58.200 -0.011 0.000 0.920 51 S CB 0.292 63.597 63.200 0.176 0.000 0.773 51 S HN 0.700 nan 8.310 nan 0.000 0.529 52 G N 1.217 109.994 108.800 -0.038 0.000 2.137 52 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 52 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 52 G C 0.380 175.301 174.900 0.035 0.000 1.002 52 G CA 0.183 45.287 45.100 0.007 0.000 0.702 52 G HN 0.521 nan 8.290 nan 0.000 0.515 53 L N -1.431 119.817 121.223 0.041 0.000 2.766 53 L HA 0.590 4.930 4.340 -0.000 0.000 0.242 53 L C 0.273 177.172 176.870 0.049 0.000 1.136 53 L CA -0.062 54.802 54.840 0.040 0.000 0.933 53 L CB 0.514 42.596 42.059 0.037 0.000 1.241 53 L HN 0.196 nan 8.230 nan 0.000 0.522 54 L N -0.196 121.074 121.223 0.078 0.000 2.506 54 L HA 0.565 4.905 4.340 -0.000 0.000 0.257 54 L C -2.496 174.462 176.870 0.146 0.000 0.964 54 L CA -1.479 53.412 54.840 0.086 0.000 0.836 54 L CB 2.106 44.213 42.059 0.080 0.000 1.384 54 L HN -0.266 nan 8.230 nan 0.000 0.410 55 P HA 0.429 nan 4.420 nan 0.000 0.274 55 P C -1.793 175.551 177.300 0.072 0.000 1.237 55 P CA 0.030 63.117 63.100 -0.023 0.000 0.793 55 P CB 0.611 32.259 31.700 -0.085 0.000 0.977 56 Y N -2.837 117.433 120.300 -0.049 0.000 2.624 56 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 56 Y C -0.443 175.425 175.900 -0.053 0.000 1.155 56 Y CA -1.304 56.766 58.100 -0.050 0.000 1.046 56 Y CB 0.343 38.770 38.460 -0.055 0.000 1.316 56 Y HN 0.427 nan 8.280 nan 0.000 0.457 57 S N 0.766 116.491 115.700 0.043 0.000 2.672 57 S HA 0.868 5.337 4.470 -0.000 0.000 0.276 57 S C 0.513 175.183 174.600 0.117 0.000 1.207 57 S CA -0.012 58.185 58.200 -0.005 0.000 1.002 57 S CB 0.909 64.106 63.200 -0.006 0.000 0.998 57 S HN 2.363 nan 8.310 nan 0.000 0.542 58 G N 1.478 110.313 108.800 0.059 0.000 2.593 58 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.237 58 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.237 58 G C -0.931 174.057 174.900 0.147 0.000 1.312 58 G CA -0.157 45.001 45.100 0.096 0.000 0.896 58 G HN 1.077 nan 8.290 nan 0.000 0.574 59 N N -1.066 117.707 118.700 0.121 0.000 2.235 59 N HA 0.697 5.437 4.740 -0.000 0.000 0.293 59 N C -0.830 174.591 175.510 -0.149 0.000 1.083 59 N CA -0.651 52.387 53.050 -0.020 0.000 0.801 59 N CB 2.120 40.547 38.487 -0.101 0.000 1.559 59 N HN 0.638 nan 8.380 nan 0.000 0.472 60 I N 1.870 122.216 120.570 -0.373 0.000 2.499 60 I HA 0.428 4.598 4.170 -0.000 0.000 0.288 60 I C -1.306 174.513 176.117 -0.497 0.000 1.048 60 I CA -0.554 60.529 61.300 -0.361 0.000 1.062 60 I CB 1.192 38.910 38.000 -0.470 0.000 1.238 60 I HN 0.339 nan 8.210 nan 0.000 0.426 61 F N 6.418 126.332 119.950 -0.060 0.000 2.467 61 F HA 0.572 5.099 4.527 -0.000 0.000 0.336 61 F C 0.019 175.783 175.800 -0.060 0.000 1.123 61 F CA -0.602 57.366 58.000 -0.053 0.000 0.964 61 F CB 1.577 40.557 39.000 -0.034 0.000 1.136 61 F HN 0.156 nan 8.300 nan 0.000 0.447 62 I N 3.992 124.607 120.570 0.075 0.000 2.354 62 I HA 0.242 4.411 4.170 -0.000 0.000 0.286 62 I C -0.365 175.778 176.117 0.044 0.000 1.007 62 I CA -0.747 60.586 61.300 0.055 0.000 1.167 62 I CB 0.966 38.966 38.000 0.000 0.000 1.320 62 I HN 0.601 nan 8.210 nan 0.000 0.458 63 N N 5.303 124.056 118.700 0.087 0.000 2.714 63 N HA -0.208 4.532 4.740 -0.000 0.000 0.252 63 N C 1.003 176.521 175.510 0.015 0.000 1.014 63 N CA 1.345 54.427 53.050 0.054 0.000 0.735 63 N CB -0.892 37.643 38.487 0.080 0.000 0.924 63 N HN 1.157 nan 8.380 nan 0.000 0.540 64 G N -1.592 107.244 108.800 0.060 0.000 2.184 64 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 64 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 64 G C 0.158 175.164 174.900 0.177 0.000 0.975 64 G CA 0.649 45.782 45.100 0.055 0.000 0.642 64 G HN 0.438 nan 8.290 nan 0.000 0.536 65 M N 1.396 121.062 119.600 0.111 0.000 2.084 65 M HA 0.316 4.796 4.480 -0.000 0.000 0.351 65 M C 0.405 176.737 176.300 0.053 0.000 1.240 65 M CA -0.427 54.902 55.300 0.050 0.000 1.083 65 M CB 1.137 33.657 32.600 -0.133 0.000 1.593 65 M HN 0.091 nan 8.290 nan 0.000 0.463 66 E N 2.368 122.581 120.200 0.022 0.000 2.413 66 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 66 E C 0.584 177.069 176.600 -0.192 0.000 1.015 66 E CA 0.107 56.302 56.400 -0.342 0.000 0.916 66 E CB 1.288 30.732 29.700 -0.426 0.000 0.947 66 E HN 0.550 nan 8.360 nan 0.000 0.440 67 V N 5.750 125.548 119.914 -0.192 0.000 2.469 67 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 67 V C 2.198 178.274 176.094 -0.030 0.000 1.064 67 V CA 1.896 64.139 62.300 -0.096 0.000 1.066 67 V CB -0.396 31.364 31.823 -0.105 0.000 0.667 67 V HN 0.597 nan 8.190 nan 0.000 0.461 68 R N 0.018 120.507 120.500 -0.018 0.000 2.241 68 R HA -0.093 4.247 4.340 -0.000 0.000 0.224 68 R C 1.738 178.009 176.300 -0.049 0.000 1.101 68 R CA 0.847 56.922 56.100 -0.042 0.000 0.995 68 R CB -0.173 30.076 30.300 -0.086 0.000 0.870 68 R HN 0.483 nan 8.270 nan 0.000 0.463 69 K N 0.324 120.690 120.400 -0.056 0.000 2.410 69 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 69 K C -0.192 176.376 176.600 -0.054 0.000 1.023 69 K CA 0.156 56.413 56.287 -0.049 0.000 1.149 69 K CB 0.649 33.124 32.500 -0.041 0.000 0.859 69 K HN 0.089 nan 8.250 nan 0.000 0.514 70 I N 0.788 121.325 120.570 -0.054 0.000 2.382 70 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 70 I C 0.871 176.975 176.117 -0.022 0.000 1.007 70 I CA -0.566 60.705 61.300 -0.048 0.000 1.142 70 I CB 1.640 39.599 38.000 -0.069 0.000 1.289 70 I HN -0.099 nan 8.210 nan 0.000 0.453 71 R N 4.072 124.566 120.500 -0.010 0.000 2.075 71 R HA 0.159 4.499 4.340 -0.000 0.000 0.220 71 R C 0.187 176.495 176.300 0.015 0.000 1.118 71 R CA 1.062 57.160 56.100 -0.003 0.000 0.986 71 R CB 0.175 30.471 30.300 -0.007 0.000 0.884 71 R HN 0.685 nan 8.270 nan 0.000 0.439 72 N N -1.157 117.565 118.700 0.037 0.000 2.308 72 N HA 0.141 4.881 4.740 -0.000 0.000 0.283 72 N C -2.315 173.293 175.510 0.164 0.000 1.105 72 N CA -0.671 52.425 53.050 0.075 0.000 0.840 72 N CB 1.066 39.571 38.487 0.031 0.000 1.633 72 N HN -0.020 nan 8.380 nan 0.000 0.476 73 Y N 4.507 124.829 120.300 0.036 0.000 2.332 73 Y HA 0.471 5.021 4.550 -0.000 0.000 0.326 73 Y C 0.543 176.497 175.900 0.089 0.000 0.978 73 Y CA -1.356 56.777 58.100 0.056 0.000 1.205 73 Y CB 0.501 38.996 38.460 0.057 0.000 1.131 73 Y HN 0.689 nan 8.280 nan 0.000 0.462 74 I N 4.254 124.870 120.570 0.077 0.000 2.423 74 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 74 I C 1.686 177.679 176.117 -0.207 0.000 1.151 74 I CA 1.266 62.536 61.300 -0.051 0.000 1.421 74 I CB -0.083 37.916 38.000 -0.001 0.000 1.079 74 I HN 0.540 nan 8.210 nan 0.000 0.431 75 R N -0.566 119.589 120.500 -0.575 0.000 2.313 75 R HA 0.009 4.349 4.340 -0.000 0.000 0.199 75 R C 0.048 176.101 176.300 -0.411 0.000 0.958 75 R CA 0.118 55.885 56.100 -0.556 0.000 1.047 75 R CB 0.004 29.910 30.300 -0.657 0.000 0.955 75 R HN 0.254 nan 8.270 nan 0.000 0.481 76 Y N 0.327 120.345 120.300 -0.470 0.000 2.360 76 Y HA 0.333 4.883 4.550 -0.000 0.000 0.337 76 Y C -0.650 175.224 175.900 -0.044 0.000 1.039 76 Y CA -0.639 57.367 58.100 -0.157 0.000 1.109 76 Y CB 1.598 40.057 38.460 -0.002 0.000 1.201 76 Y HN -0.240 nan 8.280 nan 0.000 0.458 77 S N 2.895 118.164 115.700 -0.719 0.000 2.570 77 S HA 0.619 5.089 4.470 -0.000 0.000 0.286 77 S C -1.080 173.121 174.600 -0.665 0.000 1.099 77 S CA -0.775 57.154 58.200 -0.452 0.000 0.913 77 S CB 1.963 65.045 63.200 -0.197 0.000 1.085 77 S HN 0.713 nan 8.310 nan 0.000 0.480 78 T N 0.988 115.394 114.554 -0.248 0.000 2.903 78 T HA 0.408 4.758 4.350 -0.000 0.000 0.299 78 T C -0.057 174.679 174.700 0.061 0.000 1.093 78 T CA -0.730 61.306 62.100 -0.107 0.000 1.002 78 T CB 0.778 69.668 68.868 0.038 0.000 1.127 78 T HN 0.640 nan 8.240 nan 0.000 0.488 79 N N 3.649 122.386 118.700 0.061 0.000 2.270 79 N HA 0.116 4.856 4.740 -0.000 0.000 0.198 79 N C 0.249 175.870 175.510 0.185 0.000 1.117 79 N CA -0.180 52.946 53.050 0.126 0.000 0.845 79 N CB -0.506 37.963 38.487 -0.030 0.000 0.980 79 N HN 0.534 nan 8.380 nan 0.000 0.486 80 L N 0.926 122.240 121.223 0.153 0.000 2.490 80 L HA 0.110 4.450 4.340 -0.000 0.000 0.274 80 L C -0.999 175.982 176.870 0.185 0.000 1.201 80 L CA -1.205 53.707 54.840 0.120 0.000 0.869 80 L CB 0.559 42.666 42.059 0.081 0.000 1.123 80 L HN -0.058 nan 8.230 nan 0.000 0.484 81 P HA -0.155 nan 4.420 nan 0.000 0.218 81 P C 0.925 178.316 177.300 0.150 0.000 1.148 81 P CA 0.967 64.173 63.100 0.177 0.000 0.822 81 P CB 0.253 32.016 31.700 0.104 0.000 0.784 82 E N -0.231 120.019 120.200 0.082 0.000 2.267 82 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 82 E C 1.971 178.558 176.600 -0.021 0.000 0.998 82 E CA 1.316 57.740 56.400 0.040 0.000 0.830 82 E CB -0.919 28.801 29.700 0.033 0.000 0.751 82 E HN 0.208 nan 8.360 nan 0.000 0.491 83 A N -0.457 122.289 122.820 -0.123 0.000 2.206 83 A HA 0.026 4.345 4.320 -0.000 0.000 0.211 83 A C -0.199 177.001 177.584 -0.639 0.000 1.158 83 A CA 0.516 52.308 52.037 -0.408 0.000 0.761 83 A CB -0.069 18.560 19.000 -0.620 0.000 0.801 83 A HN 0.166 nan 8.150 nan 0.000 0.473 84 Y N -0.864 119.471 120.300 0.058 0.000 2.512 84 Y HA 0.479 5.029 4.550 -0.000 0.000 0.348 84 Y C -0.239 175.694 175.900 0.055 0.000 0.990 84 Y CA -1.249 56.874 58.100 0.038 0.000 1.033 84 Y CB 1.319 39.741 38.460 -0.064 0.000 1.259 84 Y HN 0.109 nan 8.280 nan 0.000 0.461 85 E N 2.831 123.162 120.200 0.218 0.000 2.001 85 E HA 0.224 4.573 4.350 -0.000 0.000 0.279 85 E C 0.620 177.315 176.600 0.158 0.000 1.045 85 E CA -0.061 56.431 56.400 0.154 0.000 0.833 85 E CB 0.887 30.664 29.700 0.129 0.000 1.077 85 E HN 0.708 nan 8.360 nan 0.000 0.397 86 I N 2.476 123.146 120.570 0.166 0.000 2.264 86 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 86 I C 2.053 178.369 176.117 0.331 0.000 1.111 86 I CA 1.250 62.672 61.300 0.204 0.000 1.382 86 I CB 0.052 38.174 38.000 0.203 0.000 1.060 86 I HN 0.669 nan 8.210 nan 0.000 0.418 87 G N 0.276 109.260 108.800 0.307 0.000 2.408 87 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 87 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 87 G C 0.868 175.950 174.900 0.304 0.000 1.150 87 G CA 0.783 46.109 45.100 0.378 0.000 0.776 87 G HN 0.324 nan 8.290 nan 0.000 0.542 88 V N -0.757 119.256 119.914 0.166 0.000 3.336 88 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 88 V C 0.839 176.957 176.094 0.040 0.000 1.073 88 V CA -0.380 61.983 62.300 0.105 0.000 1.074 88 V CB 0.546 32.424 31.823 0.091 0.000 1.161 88 V HN 0.306 nan 8.190 nan 0.000 0.460 89 T N -1.285 113.286 114.554 0.027 0.000 2.856 89 T HA 0.246 4.595 4.350 -0.000 0.000 0.306 89 T C 1.060 175.752 174.700 -0.014 0.000 1.062 89 T CA 0.179 62.272 62.100 -0.012 0.000 1.083 89 T CB 1.133 70.008 68.868 0.012 0.000 0.984 89 T HN 0.595 nan 8.240 nan 0.000 0.542 90 V N 2.139 122.028 119.914 -0.042 0.000 2.332 90 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 90 V C 2.904 178.958 176.094 -0.067 0.000 1.055 90 V CA 2.379 64.647 62.300 -0.054 0.000 1.038 90 V CB -1.326 30.486 31.823 -0.018 0.000 0.651 90 V HN 0.993 nan 8.190 nan 0.000 0.450 91 N N 0.423 119.104 118.700 -0.032 0.000 2.149 91 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 91 N C 1.481 176.994 175.510 0.006 0.000 1.019 91 N CA 1.732 54.748 53.050 -0.058 0.000 0.857 91 N CB -0.293 38.196 38.487 0.003 0.000 0.997 91 N HN 0.451 nan 8.380 nan 0.000 0.426 92 D N -0.060 120.398 120.400 0.098 0.000 2.117 92 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 92 D C 1.975 178.360 176.300 0.141 0.000 0.987 92 D CA 0.799 54.904 54.000 0.175 0.000 0.829 92 D CB -0.199 40.672 40.800 0.118 0.000 0.961 92 D HN 0.419 nan 8.370 nan 0.000 0.460 93 I N 0.292 120.903 120.570 0.069 0.000 2.252 93 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 93 I C 2.419 178.567 176.117 0.052 0.000 1.102 93 I CA 0.463 61.825 61.300 0.104 0.000 1.385 93 I CB -0.227 37.800 38.000 0.046 0.000 1.064 93 I HN -0.119 nan 8.210 nan 0.000 0.414 94 V N 0.481 120.291 119.914 -0.175 0.000 2.282 94 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 94 V C 2.275 178.273 176.094 -0.159 0.000 1.057 94 V CA 2.152 64.251 62.300 -0.334 0.000 1.032 94 V CB -0.904 30.589 31.823 -0.549 0.000 0.645 94 V HN 0.336 nan 8.190 nan 0.000 0.447 95 Y N -0.755 119.521 120.300 -0.040 0.000 2.128 95 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 95 Y C 2.366 178.259 175.900 -0.011 0.000 1.154 95 Y CA 1.753 59.842 58.100 -0.019 0.000 1.149 95 Y CB -0.406 38.046 38.460 -0.013 0.000 0.976 95 Y HN 0.223 nan 8.280 nan 0.000 0.505 96 L N -0.791 120.537 121.223 0.175 0.000 2.012 96 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 96 L C 1.850 178.682 176.870 -0.064 0.000 1.073 96 L CA 1.900 56.770 54.840 0.050 0.000 0.748 96 L CB -1.047 41.046 42.059 0.057 0.000 0.891 96 L HN 0.209 nan 8.230 nan 0.000 0.431 97 Y N 0.290 120.580 120.300 -0.017 0.000 2.373 97 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 97 Y C 2.483 178.354 175.900 -0.047 0.000 1.129 97 Y CA 1.339 59.417 58.100 -0.036 0.000 1.226 97 Y CB -0.284 38.150 38.460 -0.043 0.000 1.000 97 Y HN 0.370 nan 8.280 nan 0.000 0.549 98 E N -0.135 120.091 120.200 0.043 0.000 2.118 98 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 98 E C 1.834 178.436 176.600 0.003 0.000 0.992 98 E CA 1.411 57.820 56.400 0.016 0.000 0.804 98 E CB 0.030 29.748 29.700 0.031 0.000 0.741 98 E HN 0.468 nan 8.360 nan 0.000 0.458 99 E N 0.310 120.502 120.200 -0.015 0.000 2.075 99 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 99 E C 2.134 178.688 176.600 -0.077 0.000 0.969 99 E CA 0.270 56.650 56.400 -0.035 0.000 0.815 99 E CB -0.281 29.401 29.700 -0.030 0.000 0.776 99 E HN 0.129 nan 8.360 nan 0.000 0.457 100 L N 1.056 122.180 121.223 -0.164 0.000 2.093 100 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 100 L C 1.472 178.252 176.870 -0.150 0.000 1.085 100 L CA 1.750 56.451 54.840 -0.231 0.000 0.755 100 L CB 0.142 41.891 42.059 -0.517 0.000 0.904 100 L HN -0.106 nan 8.230 nan 0.000 0.435 101 K N -1.107 119.232 120.400 -0.102 0.000 2.438 101 K HA 0.393 4.713 4.320 -0.000 0.000 0.206 101 K C 0.914 177.513 176.600 -0.002 0.000 1.081 101 K CA 0.607 56.886 56.287 -0.014 0.000 1.053 101 K CB 0.485 33.045 32.500 0.100 0.000 0.908 101 K HN 0.248 nan 8.250 nan 0.000 0.556 102 G N 2.683 111.478 108.800 -0.007 0.000 2.221 102 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 102 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 102 G C 0.049 174.950 174.900 0.002 0.000 1.041 102 G CA 0.377 45.477 45.100 -0.001 0.000 0.807 102 G HN 0.344 nan 8.290 nan 0.000 0.502 103 L N 0.427 121.658 121.223 0.013 0.000 2.525 103 L HA 0.326 4.666 4.340 -0.000 0.000 0.278 103 L C 0.319 177.174 176.870 -0.025 0.000 1.218 103 L CA -0.169 54.667 54.840 -0.007 0.000 0.878 103 L CB 0.617 42.674 42.059 -0.003 0.000 1.127 103 L HN 0.251 nan 8.230 nan 0.000 0.492 104 D N 5.085 125.465 120.400 -0.033 0.000 2.359 104 D HA 0.066 4.706 4.640 -0.000 0.000 0.230 104 D C 0.902 177.194 176.300 -0.013 0.000 1.118 104 D CA -0.314 53.672 54.000 -0.023 0.000 0.844 104 D CB 1.175 41.959 40.800 -0.027 0.000 1.059 104 D HN 0.684 nan 8.370 nan 0.000 0.493 105 R N 3.411 123.900 120.500 -0.019 0.000 2.091 105 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 105 R C 0.755 177.080 176.300 0.041 0.000 1.136 105 R CA 1.536 57.633 56.100 -0.005 0.000 0.959 105 R CB 0.191 30.455 30.300 -0.059 0.000 0.856 105 R HN 0.396 nan 8.270 nan 0.000 0.437 106 D N 0.505 120.911 120.400 0.011 0.000 2.117 106 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 106 D C 1.780 178.072 176.300 -0.013 0.000 0.987 106 D CA 0.907 54.909 54.000 0.003 0.000 0.829 106 D CB -0.209 40.594 40.800 0.005 0.000 0.961 106 D HN 0.170 nan 8.370 nan 0.000 0.460 107 L N -0.082 121.126 121.223 -0.025 0.000 2.046 107 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 107 L C 2.047 178.838 176.870 -0.132 0.000 1.077 107 L CA 1.418 56.207 54.840 -0.085 0.000 0.747 107 L CB -0.908 41.067 42.059 -0.140 0.000 0.896 107 L HN -0.015 nan 8.230 nan 0.000 0.432 108 F N -0.198 119.625 119.950 -0.213 0.000 2.095 108 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 108 F C 2.089 177.772 175.800 -0.194 0.000 1.104 108 F CA 1.937 59.799 58.000 -0.229 0.000 1.232 108 F CB -0.344 38.539 39.000 -0.195 0.000 0.987 108 F HN 0.073 nan 8.300 nan 0.000 0.475 109 L N 0.057 121.187 121.223 -0.155 0.000 2.093 109 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 109 L C 2.529 179.267 176.870 -0.221 0.000 1.085 109 L CA 1.815 56.528 54.840 -0.211 0.000 0.755 109 L CB -0.936 41.088 42.059 -0.058 0.000 0.904 109 L HN 0.293 nan 8.230 nan 0.000 0.435 110 E N 0.697 120.800 120.200 -0.162 0.000 2.085 110 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 110 E C 2.297 178.809 176.600 -0.148 0.000 0.994 110 E CA 1.415 57.753 56.400 -0.103 0.000 0.801 110 E CB -0.053 29.628 29.700 -0.032 0.000 0.743 110 E HN 0.440 nan 8.360 nan 0.000 0.453 111 M N 0.477 119.859 119.600 -0.363 0.000 2.086 111 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 111 M C 2.492 178.587 176.300 -0.342 0.000 1.067 111 M CA 1.331 56.324 55.300 -0.511 0.000 1.116 111 M CB -0.276 31.832 32.600 -0.819 0.000 1.348 111 M HN 0.201 nan 8.290 nan 0.000 0.407 112 L N 0.059 120.993 121.223 -0.482 0.000 2.012 112 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 112 L C 2.659 179.411 176.870 -0.196 0.000 1.073 112 L CA 1.510 56.117 54.840 -0.388 0.000 0.748 112 L CB -0.775 40.987 42.059 -0.495 0.000 0.891 112 L HN 0.368 nan 8.230 nan 0.000 0.431 113 K N 0.416 120.722 120.400 -0.157 0.000 2.026 113 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 113 K C 2.121 178.704 176.600 -0.029 0.000 1.048 113 K CA 1.446 57.686 56.287 -0.077 0.000 0.929 113 K CB -0.104 32.361 32.500 -0.059 0.000 0.713 113 K HN 0.255 nan 8.250 nan 0.000 0.439 114 A N 1.178 124.006 122.820 0.012 0.000 1.978 114 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 114 A C 1.951 179.568 177.584 0.054 0.000 1.170 114 A CA 1.283 53.364 52.037 0.073 0.000 0.636 114 A CB -0.469 18.660 19.000 0.215 0.000 0.810 114 A HN 0.368 nan 8.150 nan 0.000 0.448 115 L N -1.412 119.823 121.223 0.021 0.000 2.599 115 L HA 0.047 4.386 4.340 -0.000 0.000 0.230 115 L C 0.197 177.058 176.870 -0.015 0.000 1.141 115 L CA 0.130 54.974 54.840 0.007 0.000 0.877 115 L CB -0.207 41.834 42.059 -0.029 0.000 1.009 115 L HN 0.329 nan 8.230 nan 0.000 0.447 116 K N 0.928 121.314 120.400 -0.023 0.000 3.156 116 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 116 K C -0.606 175.972 176.600 -0.037 0.000 0.966 116 K CA 0.472 56.743 56.287 -0.027 0.000 0.719 116 K CB -1.700 30.792 32.500 -0.014 0.000 1.333 116 K HN 0.303 nan 8.250 nan 0.000 0.468 117 L N 0.661 121.848 121.223 -0.060 0.000 2.287 117 L HA 0.373 4.713 4.340 -0.000 0.000 0.287 117 L C 1.253 178.080 176.870 -0.072 0.000 1.022 117 L CA -0.703 54.096 54.840 -0.068 0.000 0.814 117 L CB 1.569 43.571 42.059 -0.095 0.000 1.217 117 L HN 0.256 nan 8.230 nan 0.000 0.420 118 G N 0.892 109.661 108.800 -0.052 0.000 2.594 118 G HA2 0.001 3.960 3.960 -0.000 0.000 0.243 118 G HA3 0.001 3.960 3.960 -0.000 0.000 0.243 118 G C 0.731 175.603 174.900 -0.047 0.000 1.229 118 G CA -0.292 44.782 45.100 -0.044 0.000 0.843 118 G HN 0.704 nan 8.290 nan 0.000 0.578 119 E N 0.437 120.614 120.200 -0.039 0.000 2.171 119 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 119 E C 2.514 179.102 176.600 -0.020 0.000 0.997 119 E CA 1.309 57.690 56.400 -0.031 0.000 0.810 119 E CB 0.040 29.727 29.700 -0.021 0.000 0.738 119 E HN 0.792 nan 8.360 nan 0.000 0.467 120 E N 0.437 120.625 120.200 -0.020 0.000 2.338 120 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 120 E C 2.267 178.855 176.600 -0.019 0.000 1.007 120 E CA 0.389 56.780 56.400 -0.015 0.000 0.849 120 E CB -0.789 28.902 29.700 -0.014 0.000 0.774 120 E HN 0.364 nan 8.360 nan 0.000 0.506 121 I N 0.471 121.025 120.570 -0.027 0.000 2.423 121 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 121 I C 1.932 178.039 176.117 -0.016 0.000 1.151 121 I CA 0.581 61.863 61.300 -0.031 0.000 1.421 121 I CB 0.060 38.033 38.000 -0.044 0.000 1.079 121 I HN 0.041 nan 8.210 nan 0.000 0.431 122 L N 0.526 121.751 121.223 0.004 0.000 2.042 122 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 122 L C 2.478 179.349 176.870 0.001 0.000 1.076 122 L CA 1.794 56.647 54.840 0.021 0.000 0.749 122 L CB -0.707 41.367 42.059 0.025 0.000 0.893 122 L HN 0.149 nan 8.230 nan 0.000 0.432 123 R N -0.759 119.738 120.500 -0.003 0.000 2.276 123 R HA 0.049 4.389 4.340 -0.000 0.000 0.203 123 R C 0.470 176.757 176.300 -0.023 0.000 1.017 123 R CA 0.084 56.182 56.100 -0.002 0.000 1.010 123 R CB -0.153 30.149 30.300 0.002 0.000 0.900 123 R HN 0.336 nan 8.270 nan 0.000 0.469 124 R N 1.849 122.321 120.500 -0.046 0.000 2.490 124 R HA 0.154 4.494 4.340 -0.000 0.000 0.278 124 R C -0.018 176.192 176.300 -0.149 0.000 1.069 124 R CA -0.254 55.791 56.100 -0.091 0.000 1.080 124 R CB 0.738 30.982 30.300 -0.094 0.000 1.030 124 R HN -0.074 nan 8.270 nan 0.000 0.491 125 K N 2.375 122.616 120.400 -0.265 0.000 2.326 125 K HA -0.018 4.302 4.320 -0.000 0.000 0.275 125 K C 1.103 177.374 176.600 -0.548 0.000 1.018 125 K CA -0.308 55.711 56.287 -0.447 0.000 0.962 125 K CB 0.820 32.862 32.500 -0.764 0.000 0.953 125 K HN 0.323 nan 8.250 nan 0.000 0.475 126 L N 4.347 125.367 121.223 -0.338 0.000 2.017 126 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 126 L C 2.291 179.045 176.870 -0.193 0.000 1.073 126 L CA 1.820 56.541 54.840 -0.199 0.000 0.745 126 L CB -0.903 41.116 42.059 -0.066 0.000 0.894 126 L HN 0.757 nan 8.230 nan 0.000 0.432 127 Y N -0.657 119.653 120.300 0.017 0.000 2.298 127 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 127 Y C 2.292 178.199 175.900 0.012 0.000 1.164 127 Y CA 1.695 59.805 58.100 0.017 0.000 1.229 127 Y CB -1.233 37.239 38.460 0.021 0.000 0.977 127 Y HN 0.217 nan 8.280 nan 0.000 0.538 128 K N 0.600 120.796 120.400 -0.340 0.000 2.426 128 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 128 K C 0.138 176.705 176.600 -0.054 0.000 1.028 128 K CA -0.099 56.134 56.287 -0.090 0.000 1.047 128 K CB 0.012 32.337 32.500 -0.293 0.000 0.821 128 K HN 0.297 nan 8.250 nan 0.000 0.513 129 L N 1.938 123.111 121.223 -0.083 0.000 2.436 129 L HA 0.073 4.413 4.340 -0.000 0.000 0.265 129 L C 0.755 177.619 176.870 -0.009 0.000 1.168 129 L CA -0.545 54.265 54.840 -0.050 0.000 0.815 129 L CB 1.092 43.111 42.059 -0.066 0.000 1.109 129 L HN 0.160 nan 8.230 nan 0.000 0.462 130 S N 1.349 117.045 115.700 -0.007 0.000 2.587 130 S HA 0.167 4.637 4.470 -0.000 0.000 0.260 130 S C 1.137 175.740 174.600 0.004 0.000 1.353 130 S CA -0.127 58.076 58.200 0.006 0.000 0.995 130 S CB 1.198 64.401 63.200 0.005 0.000 0.912 130 S HN 0.707 nan 8.310 nan 0.000 0.568 131 A N 1.964 124.792 122.820 0.014 0.000 1.865 131 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 131 A C 2.276 179.863 177.584 0.006 0.000 1.191 131 A CA 1.916 53.962 52.037 0.015 0.000 0.623 131 A CB -1.947 17.069 19.000 0.025 0.000 0.826 131 A HN 1.188 nan 8.150 nan 0.000 0.444 132 G N -1.122 107.683 108.800 0.009 0.000 2.421 132 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 132 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 132 G C 1.632 176.525 174.900 -0.012 0.000 1.171 132 G CA 1.046 46.150 45.100 0.007 0.000 0.775 132 G HN 0.640 nan 8.290 nan 0.000 0.543 133 Q N 0.051 119.840 119.800 -0.018 0.000 2.084 133 Q HA -0.098 4.241 4.340 -0.000 0.000 0.202 133 Q C 2.868 178.837 176.000 -0.052 0.000 0.978 133 Q CA 1.457 57.239 55.803 -0.035 0.000 0.844 133 Q CB -0.285 28.433 28.738 -0.035 0.000 0.898 133 Q HN 0.497 nan 8.270 nan 0.000 0.426 134 S N 0.060 115.732 115.700 -0.046 0.000 2.353 134 S HA -0.156 4.313 4.470 -0.000 0.000 0.222 134 S C 1.982 176.531 174.600 -0.085 0.000 1.035 134 S CA 1.347 59.510 58.200 -0.061 0.000 1.025 134 S CB -0.384 62.797 63.200 -0.032 0.000 0.902 134 S HN 0.324 nan 8.310 nan 0.000 0.440 135 V N 1.526 121.402 119.914 -0.063 0.000 2.407 135 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 135 V C 2.241 178.274 176.094 -0.102 0.000 1.055 135 V CA 1.911 64.163 62.300 -0.081 0.000 1.049 135 V CB -0.462 31.324 31.823 -0.062 0.000 0.662 135 V HN 0.566 nan 8.190 nan 0.000 0.455 136 L N -0.928 120.247 121.223 -0.081 0.000 2.046 136 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 136 L C 2.482 179.286 176.870 -0.111 0.000 1.077 136 L CA 1.467 56.257 54.840 -0.083 0.000 0.747 136 L CB -0.628 41.396 42.059 -0.059 0.000 0.896 136 L HN 0.213 nan 8.230 nan 0.000 0.432 137 V N -0.205 119.642 119.914 -0.111 0.000 2.295 137 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 137 V C 2.620 178.608 176.094 -0.177 0.000 1.049 137 V CA 1.758 64.004 62.300 -0.090 0.000 1.024 137 V CB -0.587 31.193 31.823 -0.072 0.000 0.648 137 V HN 0.399 nan 8.190 nan 0.000 0.447 138 R N -0.459 119.866 120.500 -0.292 0.000 2.075 138 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 138 R C 2.408 178.519 176.300 -0.314 0.000 1.126 138 R CA 1.868 57.665 56.100 -0.504 0.000 0.963 138 R CB -0.651 29.411 30.300 -0.397 0.000 0.858 138 R HN 0.494 nan 8.270 nan 0.000 0.435 139 T N 0.382 114.824 114.554 -0.187 0.000 2.746 139 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 139 T C 1.973 176.603 174.700 -0.116 0.000 1.039 139 T CA 1.588 63.608 62.100 -0.134 0.000 1.142 139 T CB -0.109 68.682 68.868 -0.128 0.000 0.866 139 T HN 0.198 nan 8.240 nan 0.000 0.444 140 S N 1.368 117.001 115.700 -0.111 0.000 2.368 140 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 140 S C 2.048 176.671 174.600 0.039 0.000 1.030 140 S CA 0.848 58.996 58.200 -0.088 0.000 0.999 140 S CB -0.495 62.603 63.200 -0.171 0.000 0.844 140 S HN 0.341 nan 8.310 nan 0.000 0.459 141 L N 1.239 122.458 121.223 -0.007 0.000 2.012 141 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 141 L C 2.802 179.583 176.870 -0.148 0.000 1.073 141 L CA 1.328 56.039 54.840 -0.215 0.000 0.748 141 L CB -0.726 40.992 42.059 -0.569 0.000 0.891 141 L HN 0.329 nan 8.230 nan 0.000 0.431 142 A N -0.009 122.742 122.820 -0.115 0.000 1.908 142 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 142 A C 2.204 179.747 177.584 -0.069 0.000 1.181 142 A CA 1.650 53.654 52.037 -0.055 0.000 0.627 142 A CB -0.692 18.276 19.000 -0.053 0.000 0.818 142 A HN 0.406 nan 8.150 nan 0.000 0.445 143 L N -1.258 119.914 121.223 -0.085 0.000 2.270 143 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 143 L C 2.767 179.500 176.870 -0.228 0.000 1.104 143 L CA 0.661 55.438 54.840 -0.105 0.000 0.804 143 L CB -0.344 41.672 42.059 -0.071 0.000 0.937 143 L HN 0.397 nan 8.230 nan 0.000 0.450 144 A N 0.004 122.710 122.820 -0.190 0.000 2.168 144 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 144 A C 2.276 179.775 177.584 -0.141 0.000 1.152 144 A CA 1.201 53.112 52.037 -0.210 0.000 0.716 144 A CB -0.393 18.578 19.000 -0.048 0.000 0.794 144 A HN 0.460 nan 8.150 nan 0.000 0.465 145 S N -0.792 114.857 115.700 -0.085 0.000 2.603 145 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 145 S C 0.493 175.071 174.600 -0.037 0.000 0.967 145 S CA 0.321 58.497 58.200 -0.041 0.000 0.920 145 S CB -0.488 62.717 63.200 0.007 0.000 0.773 145 S HN 0.578 nan 8.310 nan 0.000 0.529 146 Q N 1.369 121.135 119.800 -0.057 0.000 2.443 146 Q HA -0.100 4.240 4.340 -0.000 0.000 0.337 146 Q C -2.302 173.723 176.000 0.042 0.000 1.401 146 Q CA 0.357 56.190 55.803 0.049 0.000 0.943 146 Q CB -1.630 27.164 28.738 0.094 0.000 1.177 146 Q HN 0.569 nan 8.270 nan 0.000 0.394 147 P HA -0.034 nan 4.420 nan 0.000 0.269 147 P C 0.562 177.863 177.300 0.000 0.000 1.209 147 P CA 0.147 63.226 63.100 -0.035 0.000 0.776 147 P CB 0.712 32.362 31.700 -0.083 0.000 0.876 148 E N 1.289 121.474 120.200 -0.025 0.000 2.216 148 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 148 E C 0.696 177.320 176.600 0.040 0.000 0.988 148 E CA 0.952 57.361 56.400 0.016 0.000 0.834 148 E CB 0.095 29.805 29.700 0.016 0.000 0.772 148 E HN 0.530 nan 8.360 nan 0.000 0.479 149 I N 0.384 120.969 120.570 0.025 0.000 2.569 149 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 149 I C -0.920 175.162 176.117 -0.059 0.000 1.088 149 I CA -0.847 60.508 61.300 0.091 0.000 1.047 149 I CB 2.841 41.004 38.000 0.271 0.000 1.237 149 I HN -0.301 nan 8.210 nan 0.000 0.421 150 V N 4.308 124.183 119.914 -0.065 0.000 2.789 150 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 150 V C -0.368 175.658 176.094 -0.113 0.000 1.073 150 V CA -0.193 61.966 62.300 -0.235 0.000 0.921 150 V CB 2.253 34.008 31.823 -0.114 0.000 1.009 150 V HN 0.844 nan 8.190 nan 0.000 0.426 151 G N 6.049 114.740 108.800 -0.181 0.000 2.533 151 G HA2 0.630 4.590 3.960 -0.000 0.000 0.310 151 G HA3 0.630 4.590 3.960 -0.000 0.000 0.310 151 G C -1.243 173.640 174.900 -0.029 0.000 1.266 151 G CA -0.446 44.663 45.100 0.015 0.000 0.967 151 G HN 0.676 nan 8.290 nan 0.000 0.493 152 L N 2.410 123.616 121.223 -0.029 0.000 2.305 152 L HA 0.352 4.691 4.340 -0.000 0.000 0.284 152 L C -0.781 176.052 176.870 -0.062 0.000 1.013 152 L CA -0.959 53.842 54.840 -0.064 0.000 0.819 152 L CB 2.068 44.066 42.059 -0.102 0.000 1.227 152 L HN 0.399 nan 8.230 nan 0.000 0.417 153 D N 4.009 124.379 120.400 -0.050 0.000 2.280 153 D HA 0.084 4.724 4.640 -0.000 0.000 0.243 153 D C 0.090 176.345 176.300 -0.074 0.000 1.129 153 D CA 0.015 53.995 54.000 -0.033 0.000 0.848 153 D CB 0.815 41.618 40.800 0.006 0.000 1.107 153 D HN 0.365 nan 8.370 nan 0.000 0.471 154 E N 3.233 123.393 120.200 -0.066 0.000 2.149 154 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 154 E C -1.658 174.832 176.600 -0.184 0.000 1.384 154 E CA 0.229 56.589 56.400 -0.066 0.000 0.698 154 E CB -0.589 29.132 29.700 0.035 0.000 1.086 154 E HN 0.578 nan 8.360 nan 0.000 0.338 155 P HA -0.071 nan 4.420 nan 0.000 0.237 155 P C 0.754 177.721 177.300 -0.555 0.000 1.178 155 P CA 0.839 63.596 63.100 -0.573 0.000 0.766 155 P CB -0.014 31.191 31.700 -0.825 0.000 0.876 156 F N -0.616 119.311 119.950 -0.039 0.000 2.706 156 F HA 0.306 4.833 4.527 -0.000 0.000 0.308 156 F C 1.110 176.894 175.800 -0.027 0.000 1.095 156 F CA -0.862 57.117 58.000 -0.035 0.000 1.244 156 F CB -0.284 38.681 39.000 -0.059 0.000 1.063 156 F HN -0.146 nan 8.300 nan 0.000 0.582 157 E N 1.648 121.912 120.200 0.107 0.000 2.344 157 E HA 0.064 4.414 4.350 -0.000 0.000 0.270 157 E C 0.360 177.006 176.600 0.076 0.000 1.021 157 E CA 0.242 56.699 56.400 0.094 0.000 0.887 157 E CB 0.116 29.881 29.700 0.109 0.000 0.997 157 E HN 0.190 nan 8.360 nan 0.000 0.429 158 N N 1.525 120.270 118.700 0.076 0.000 2.800 158 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 158 N C -1.189 174.352 175.510 0.052 0.000 1.078 158 N CA 0.853 53.937 53.050 0.057 0.000 0.804 158 N CB -1.310 37.205 38.487 0.047 0.000 1.135 158 N HN 0.176 nan 8.380 nan 0.000 0.565 159 V N 2.071 122.027 119.914 0.071 0.000 2.398 159 V HA 0.191 4.311 4.120 -0.000 0.000 0.286 159 V C 0.605 176.745 176.094 0.077 0.000 1.026 159 V CA -1.108 61.237 62.300 0.075 0.000 0.868 159 V CB 2.032 33.918 31.823 0.105 0.000 0.982 159 V HN 0.199 nan 8.190 nan 0.000 0.443 160 D N 4.345 124.781 120.400 0.061 0.000 2.368 160 D HA 0.125 4.765 4.640 -0.000 0.000 0.240 160 D C 1.208 177.553 176.300 0.075 0.000 1.169 160 D CA 0.243 54.276 54.000 0.054 0.000 0.906 160 D CB 1.866 42.688 40.800 0.037 0.000 1.187 160 D HN 0.480 nan 8.370 nan 0.000 0.435 161 A N 2.180 125.041 122.820 0.068 0.000 1.892 161 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 161 A C 2.304 179.981 177.584 0.155 0.000 1.188 161 A CA 2.878 54.978 52.037 0.107 0.000 0.631 161 A CB -1.140 17.896 19.000 0.059 0.000 0.822 161 A HN 0.784 nan 8.150 nan 0.000 0.447 162 A N -0.465 122.396 122.820 0.069 0.000 1.877 162 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 162 A C 2.248 179.897 177.584 0.107 0.000 1.186 162 A CA 1.618 53.685 52.037 0.050 0.000 0.620 162 A CB -0.452 18.552 19.000 0.006 0.000 0.822 162 A HN 0.557 nan 8.150 nan 0.000 0.443 163 R N -0.934 119.624 120.500 0.096 0.000 2.148 163 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 163 R C 2.385 178.774 176.300 0.147 0.000 1.088 163 R CA 1.006 57.166 56.100 0.101 0.000 0.985 163 R CB -0.209 30.132 30.300 0.068 0.000 0.880 163 R HN 0.484 nan 8.270 nan 0.000 0.451 164 R N -0.550 120.055 120.500 0.174 0.000 2.081 164 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 164 R C 1.853 178.225 176.300 0.120 0.000 1.131 164 R CA 1.611 57.834 56.100 0.204 0.000 0.960 164 R CB -0.298 30.078 30.300 0.126 0.000 0.856 164 R HN 0.351 nan 8.270 nan 0.000 0.436 165 H N -0.520 118.578 119.070 0.046 0.000 2.389 165 H HA -0.059 4.497 4.556 -0.000 0.000 0.299 165 H C 2.040 177.373 175.328 0.009 0.000 1.081 165 H CA 1.448 57.498 56.048 0.003 0.000 1.345 165 H CB -0.051 29.692 29.762 -0.031 0.000 1.393 165 H HN -0.069 nan 8.280 nan 0.000 0.520 166 V N 0.209 120.207 119.914 0.139 0.000 2.295 166 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 166 V C 2.293 178.462 176.094 0.125 0.000 1.049 166 V CA 1.701 64.049 62.300 0.081 0.000 1.024 166 V CB -0.452 31.433 31.823 0.103 0.000 0.648 166 V HN 0.314 nan 8.190 nan 0.000 0.447 167 I N -0.165 120.522 120.570 0.196 0.000 2.394 167 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 167 I C 2.465 178.735 176.117 0.255 0.000 1.136 167 I CA 1.381 62.833 61.300 0.252 0.000 1.425 167 I CB -0.261 37.837 38.000 0.164 0.000 1.079 167 I HN 0.179 nan 8.210 nan 0.000 0.425 168 S N 0.259 116.105 115.700 0.243 0.000 2.382 168 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 168 S C 2.068 176.705 174.600 0.060 0.000 1.027 168 S CA 1.127 59.467 58.200 0.234 0.000 0.991 168 S CB -0.270 62.965 63.200 0.057 0.000 0.823 168 S HN 0.442 nan 8.310 nan 0.000 0.469 169 R N -0.309 120.170 120.500 -0.036 0.000 2.091 169 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 169 R C 1.980 178.220 176.300 -0.101 0.000 1.136 169 R CA 1.585 57.599 56.100 -0.144 0.000 0.959 169 R CB -0.383 29.763 30.300 -0.257 0.000 0.856 169 R HN 0.422 nan 8.270 nan 0.000 0.437 170 Y N 0.408 120.776 120.300 0.115 0.000 2.263 170 Y HA -0.054 4.496 4.550 -0.000 0.000 0.292 170 Y C 2.098 178.133 175.900 0.224 0.000 1.130 170 Y CA 0.680 58.905 58.100 0.208 0.000 1.179 170 Y CB -0.241 38.326 38.460 0.179 0.000 0.998 170 Y HN -0.021 nan 8.280 nan 0.000 0.532 171 I N 0.004 120.766 120.570 0.319 0.000 2.208 171 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 171 I C 1.999 178.272 176.117 0.260 0.000 1.097 171 I CA 1.646 63.106 61.300 0.266 0.000 1.363 171 I CB -0.295 37.866 38.000 0.269 0.000 1.051 171 I HN 0.169 nan 8.210 nan 0.000 0.413 172 K N 0.159 120.677 120.400 0.196 0.000 2.167 172 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 172 K C 2.009 178.660 176.600 0.085 0.000 1.052 172 K CA 1.012 57.402 56.287 0.172 0.000 0.956 172 K CB -0.055 32.475 32.500 0.050 0.000 0.735 172 K HN 0.326 nan 8.250 nan 0.000 0.451 173 E N -0.203 119.999 120.200 0.003 0.000 2.122 173 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 173 E C -0.334 176.048 176.600 -0.364 0.000 0.977 173 E CA 0.535 56.798 56.400 -0.228 0.000 0.820 173 E CB 0.303 29.776 29.700 -0.378 0.000 0.770 173 E HN 0.124 nan 8.360 nan 0.000 0.462 174 Y N -0.631 119.743 120.300 0.122 0.000 2.528 174 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 174 Y C 0.555 176.501 175.900 0.077 0.000 1.093 174 Y CA -0.444 57.711 58.100 0.092 0.000 1.134 174 Y CB 2.041 40.556 38.460 0.091 0.000 1.253 174 Y HN 0.099 nan 8.280 nan 0.000 0.478 175 G N 2.505 111.435 108.800 0.216 0.000 2.392 175 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 175 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 175 G C 0.796 175.757 174.900 0.100 0.000 0.920 175 G CA 0.517 45.688 45.100 0.118 0.000 1.316 175 G HN 0.839 nan 8.290 nan 0.000 0.416 176 K N 0.173 120.617 120.400 0.074 0.000 2.103 176 K HA -0.095 4.224 4.320 -0.000 0.000 0.207 176 K C 1.148 177.780 176.600 0.054 0.000 1.048 176 K CA 1.670 57.988 56.287 0.053 0.000 0.930 176 K CB 0.138 32.656 32.500 0.031 0.000 0.716 176 K HN 0.697 nan 8.250 nan 0.000 0.444 177 E N -1.187 119.052 120.200 0.064 0.000 2.207 177 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 177 E C -0.558 176.095 176.600 0.088 0.000 0.927 177 E CA -0.418 56.024 56.400 0.071 0.000 0.799 177 E CB 1.814 31.560 29.700 0.077 0.000 1.172 177 E HN 0.331 nan 8.360 nan 0.000 0.404 178 G N 2.141 110.998 108.800 0.095 0.000 2.351 178 G HA2 0.202 4.162 3.960 -0.000 0.000 0.279 178 G HA3 0.202 4.162 3.960 -0.000 0.000 0.279 178 G C -1.611 173.347 174.900 0.096 0.000 1.297 178 G CA -0.736 44.425 45.100 0.102 0.000 0.886 178 G HN 0.508 nan 8.290 nan 0.000 0.493 179 I N 0.550 121.168 120.570 0.081 0.000 2.569 179 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 179 I C -0.793 175.346 176.117 0.037 0.000 1.088 179 I CA -0.662 60.675 61.300 0.062 0.000 1.047 179 I CB 2.254 40.280 38.000 0.044 0.000 1.237 179 I HN 0.540 nan 8.210 nan 0.000 0.421 180 L N 7.949 129.185 121.223 0.022 0.000 2.333 180 L HA 0.729 5.069 4.340 -0.000 0.000 0.280 180 L C -0.798 176.055 176.870 -0.028 0.000 1.004 180 L CA -0.688 54.133 54.840 -0.032 0.000 0.820 180 L CB 1.637 43.644 42.059 -0.086 0.000 1.247 180 L HN 0.481 nan 8.230 nan 0.000 0.416 181 V N 1.586 121.484 119.914 -0.027 0.000 2.581 181 V HA 0.876 4.996 4.120 -0.000 0.000 0.303 181 V C -0.478 175.619 176.094 0.005 0.000 1.041 181 V CA -0.037 62.263 62.300 -0.000 0.000 0.907 181 V CB 1.654 33.491 31.823 0.024 0.000 0.994 181 V HN 0.873 nan 8.190 nan 0.000 0.442 182 T N 1.928 116.499 114.554 0.028 0.000 2.886 182 T HA 0.478 4.828 4.350 -0.000 0.000 0.330 182 T C -0.146 174.599 174.700 0.076 0.000 1.488 182 T CA 0.316 62.440 62.100 0.039 0.000 1.054 182 T CB 1.473 70.353 68.868 0.021 0.000 1.348 182 T HN 1.246 nan 8.240 nan 0.000 0.489 183 H N 0.742 119.845 119.070 0.055 0.000 2.622 183 H HA 0.523 5.078 4.556 -0.000 0.000 0.269 183 H C 0.086 175.445 175.328 0.052 0.000 0.977 183 H CA -0.250 55.833 56.048 0.058 0.000 1.179 183 H CB 0.309 30.107 29.762 0.060 0.000 1.458 183 H HN 0.442 nan 8.280 nan 0.000 0.531 184 E N 1.568 121.528 120.200 -0.400 0.000 2.152 184 E HA 0.140 4.490 4.350 -0.000 0.000 0.285 184 E C 0.170 176.697 176.600 -0.123 0.000 1.043 184 E CA -0.264 55.953 56.400 -0.305 0.000 0.839 184 E CB 1.810 31.323 29.700 -0.311 0.000 1.069 184 E HN 0.462 nan 8.360 nan 0.000 0.399 185 L N 2.315 123.494 121.223 -0.073 0.000 2.446 185 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 185 L C 1.691 178.537 176.870 -0.040 0.000 1.116 185 L CA 0.330 55.155 54.840 -0.024 0.000 0.844 185 L CB -0.192 41.841 42.059 -0.043 0.000 0.970 185 L HN 0.505 nan 8.230 nan 0.000 0.457 186 D N -0.400 119.956 120.400 -0.073 0.000 2.378 186 D HA -0.217 4.423 4.640 -0.000 0.000 0.222 186 D C 1.815 178.040 176.300 -0.124 0.000 0.980 186 D CA 0.838 54.794 54.000 -0.074 0.000 0.907 186 D CB 0.090 40.853 40.800 -0.062 0.000 0.899 186 D HN 0.212 nan 8.370 nan 0.000 0.527 187 M N -0.375 119.110 119.600 -0.192 0.000 2.465 187 M HA 0.301 4.781 4.480 -0.000 0.000 0.249 187 M C 1.542 177.743 176.300 -0.165 0.000 1.130 187 M CA 0.287 55.388 55.300 -0.331 0.000 1.067 187 M CB 0.087 32.257 32.600 -0.717 0.000 1.394 187 M HN -0.059 nan 8.290 nan 0.000 0.483 188 L N 0.694 121.876 121.223 -0.068 0.000 2.265 188 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 188 L C 1.995 178.888 176.870 0.039 0.000 1.117 188 L CA 1.107 55.959 54.840 0.019 0.000 0.782 188 L CB -1.028 41.062 42.059 0.052 0.000 0.914 188 L HN 0.521 nan 8.230 nan 0.000 0.441 189 N N 0.733 119.428 118.700 -0.009 0.000 2.453 189 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 189 N C 1.548 177.010 175.510 -0.079 0.000 1.041 189 N CA 1.026 54.062 53.050 -0.023 0.000 0.900 189 N CB -0.118 38.356 38.487 -0.021 0.000 0.961 189 N HN 0.436 nan 8.380 nan 0.000 0.443 190 L N -0.765 120.372 121.223 -0.142 0.000 2.592 190 L HA 0.129 4.468 4.340 -0.000 0.000 0.227 190 L C 0.301 176.790 176.870 -0.635 0.000 1.127 190 L CA 0.194 54.814 54.840 -0.366 0.000 0.884 190 L CB -0.005 41.745 42.059 -0.516 0.000 1.065 190 L HN 0.059 nan 8.230 nan 0.000 0.457 191 Y N -1.311 118.862 120.300 -0.212 0.000 2.698 191 Y HA 0.182 4.732 4.550 -0.000 0.000 0.261 191 Y C 1.469 177.343 175.900 -0.042 0.000 1.104 191 Y CA -0.484 57.444 58.100 -0.287 0.000 1.145 191 Y CB 0.138 38.336 38.460 -0.436 0.000 1.191 191 Y HN -0.080 nan 8.280 nan 0.000 0.564 192 K N 0.655 121.096 120.400 0.069 0.000 2.152 192 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 192 K C 1.699 178.386 176.600 0.146 0.000 1.048 192 K CA 1.602 57.941 56.287 0.086 0.000 0.933 192 K CB 0.084 32.604 32.500 0.033 0.000 0.721 192 K HN 0.398 nan 8.250 nan 0.000 0.447 193 E N 0.535 120.875 120.200 0.233 0.000 2.502 193 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 193 E C -0.198 176.522 176.600 0.200 0.000 1.062 193 E CA 0.341 56.855 56.400 0.192 0.000 0.867 193 E CB -0.145 29.634 29.700 0.130 0.000 0.888 193 E HN 0.354 nan 8.360 nan 0.000 0.510 194 Y N 1.032 121.367 120.300 0.057 0.000 2.453 194 Y HA 0.379 4.929 4.550 -0.000 0.000 0.326 194 Y C 0.776 176.689 175.900 0.022 0.000 1.186 194 Y CA -1.120 57.023 58.100 0.071 0.000 1.200 194 Y CB 1.316 39.865 38.460 0.147 0.000 1.247 194 Y HN -0.312 nan 8.280 nan 0.000 0.482 195 K N 1.351 121.829 120.400 0.131 0.000 2.110 195 K HA 0.731 5.051 4.320 -0.000 0.000 0.263 195 K C -0.922 175.695 176.600 0.028 0.000 0.975 195 K CA -0.710 55.591 56.287 0.024 0.000 0.895 195 K CB 1.457 33.947 32.500 -0.016 0.000 1.060 195 K HN 0.673 nan 8.250 nan 0.000 0.448 196 A N 2.510 125.260 122.820 -0.117 0.000 2.374 196 A HA 0.655 4.975 4.320 -0.000 0.000 0.317 196 A C -1.585 175.796 177.584 -0.339 0.000 1.094 196 A CA -0.608 51.333 52.037 -0.160 0.000 0.765 196 A CB 0.618 19.461 19.000 -0.262 0.000 1.268 196 A HN 0.654 nan 8.150 nan 0.000 0.438 197 Y N -0.468 119.744 120.300 -0.147 0.000 2.485 197 Y HA 0.614 5.164 4.550 -0.000 0.000 0.345 197 Y C -0.708 175.074 175.900 -0.197 0.000 0.998 197 Y CA -0.430 57.628 58.100 -0.070 0.000 1.059 197 Y CB 2.062 40.524 38.460 0.004 0.000 1.234 197 Y HN 0.589 nan 8.280 nan 0.000 0.461 198 F N 2.663 122.716 119.950 0.172 0.000 2.420 198 F HA 0.373 4.900 4.527 -0.000 0.000 0.342 198 F C -0.370 175.513 175.800 0.139 0.000 1.113 198 F CA -0.783 57.294 58.000 0.129 0.000 1.059 198 F CB 1.161 40.209 39.000 0.080 0.000 1.128 198 F HN 0.196 nan 8.300 nan 0.000 0.475 199 L N 6.566 127.957 121.223 0.280 0.000 2.288 199 L HA 0.631 4.971 4.340 -0.000 0.000 0.283 199 L C -0.603 176.411 176.870 0.240 0.000 1.072 199 L CA -0.346 54.626 54.840 0.220 0.000 0.862 199 L CB -0.206 41.951 42.059 0.163 0.000 1.245 199 L HN 0.405 nan 8.230 nan 0.000 0.432 200 V N 1.010 121.061 119.914 0.228 0.000 3.216 200 V HA 0.867 4.986 4.120 -0.000 0.000 0.302 200 V C 0.543 176.749 176.094 0.187 0.000 1.286 200 V CA -0.551 61.875 62.300 0.210 0.000 1.048 200 V CB 1.100 32.989 31.823 0.109 0.000 1.081 200 V HN 0.836 nan 8.190 nan 0.000 0.442 201 G N 1.404 110.334 108.800 0.216 0.000 2.249 201 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 201 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 201 G C 0.353 175.347 174.900 0.156 0.000 1.036 201 G CA 0.886 46.090 45.100 0.173 0.000 0.824 201 G HN 1.989 nan 8.290 nan 0.000 0.504 202 N N -2.070 116.743 118.700 0.189 0.000 2.708 202 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 202 N C 0.457 176.030 175.510 0.106 0.000 1.097 202 N CA 1.599 54.742 53.050 0.155 0.000 0.710 202 N CB -0.400 38.170 38.487 0.138 0.000 1.032 202 N HN 0.909 nan 8.380 nan 0.000 0.551 203 R N -0.554 120.019 120.500 0.122 0.000 2.739 203 R HA 0.530 4.870 4.340 -0.000 0.000 0.271 203 R C -1.451 174.927 176.300 0.130 0.000 1.010 203 R CA -0.975 55.188 56.100 0.106 0.000 0.897 203 R CB 1.144 31.506 30.300 0.102 0.000 1.236 203 R HN -0.060 nan 8.270 nan 0.000 0.466 204 L N 2.515 123.808 121.223 0.116 0.000 2.261 204 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 204 L C -0.857 176.151 176.870 0.231 0.000 1.059 204 L CA 0.393 55.322 54.840 0.149 0.000 0.816 204 L CB 0.917 43.005 42.059 0.050 0.000 1.191 204 L HN 0.482 nan 8.230 nan 0.000 0.431 205 Q N 3.747 123.732 119.800 0.308 0.000 2.333 205 Q HA 0.837 5.177 4.340 -0.000 0.000 0.267 205 Q C -0.076 176.110 176.000 0.311 0.000 1.012 205 Q CA -0.631 55.342 55.803 0.283 0.000 0.824 205 Q CB 2.436 31.288 28.738 0.190 0.000 1.290 205 Q HN 0.850 nan 8.270 nan 0.000 0.449 206 G N 2.156 111.060 108.800 0.175 0.000 2.339 206 G HA2 0.107 4.067 3.960 -0.000 0.000 0.275 206 G HA3 0.107 4.067 3.960 -0.000 0.000 0.275 206 G C -3.058 171.741 174.900 -0.167 0.000 1.323 206 G CA -0.870 44.151 45.100 -0.132 0.000 0.927 206 G HN 0.477 nan 8.290 nan 0.000 0.486 207 P HA 0.697 nan 4.420 nan 0.000 0.278 207 P C -0.836 176.261 177.300 -0.339 0.000 1.258 207 P CA -0.483 62.141 63.100 -0.793 0.000 0.811 207 P CB 2.025 33.365 31.700 -0.599 0.000 1.063 208 I N -0.324 120.069 120.570 -0.295 0.000 2.686 208 I HA 0.233 4.403 4.170 -0.000 0.000 0.295 208 I C -0.195 175.845 176.117 -0.130 0.000 1.114 208 I CA -0.877 60.334 61.300 -0.149 0.000 1.038 208 I CB 2.279 40.233 38.000 -0.076 0.000 1.238 208 I HN 0.329 nan 8.210 nan 0.000 0.420 209 S N 4.198 119.848 115.700 -0.083 0.000 2.537 209 S HA 0.095 4.565 4.470 -0.000 0.000 0.286 209 S C 1.058 175.627 174.600 -0.052 0.000 1.299 209 S CA -0.357 57.813 58.200 -0.049 0.000 1.067 209 S CB 1.079 64.260 63.200 -0.031 0.000 0.864 209 S HN 0.502 nan 8.310 nan 0.000 0.494 210 V N 5.256 125.161 119.914 -0.016 0.000 2.407 210 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 210 V C 2.696 178.785 176.094 -0.008 0.000 1.055 210 V CA 2.167 64.456 62.300 -0.018 0.000 1.049 210 V CB -1.095 30.756 31.823 0.047 0.000 0.662 210 V HN 0.996 nan 8.190 nan 0.000 0.455 211 S N -0.252 115.456 115.700 0.013 0.000 2.365 211 S HA -0.262 4.207 4.470 -0.000 0.000 0.225 211 S C 1.964 176.560 174.600 -0.007 0.000 1.039 211 S CA 2.096 60.302 58.200 0.010 0.000 1.033 211 S CB -0.233 62.975 63.200 0.014 0.000 0.887 211 S HN 0.743 nan 8.310 nan 0.000 0.447 212 E N 0.270 120.457 120.200 -0.023 0.000 2.072 212 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 212 E C 2.155 178.722 176.600 -0.054 0.000 0.982 212 E CA 0.888 57.269 56.400 -0.031 0.000 0.803 212 E CB -0.388 29.291 29.700 -0.034 0.000 0.755 212 E HN 0.420 nan 8.360 nan 0.000 0.453 213 L N 1.438 122.598 121.223 -0.104 0.000 2.013 213 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 213 L C 2.230 179.025 176.870 -0.125 0.000 1.073 213 L CA 1.551 56.257 54.840 -0.224 0.000 0.753 213 L CB -0.475 41.368 42.059 -0.361 0.000 0.890 213 L HN 0.086 nan 8.230 nan 0.000 0.432 214 L N -0.797 120.416 121.223 -0.017 0.000 2.265 214 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 214 L C 1.507 178.435 176.870 0.097 0.000 1.117 214 L CA 0.759 55.656 54.840 0.094 0.000 0.782 214 L CB -0.331 41.768 42.059 0.068 0.000 0.914 214 L HN 0.316 nan 8.230 nan 0.000 0.441 215 E N -0.747 119.484 120.200 0.052 0.000 2.624 215 E HA 0.128 4.478 4.350 -0.000 0.000 0.210 215 E C 0.500 177.128 176.600 0.047 0.000 0.997 215 E CA 0.035 56.464 56.400 0.048 0.000 0.999 215 E CB 0.515 30.231 29.700 0.026 0.000 1.040 215 E HN 0.346 nan 8.360 nan 0.000 0.469 216 S N -0.572 115.161 115.700 0.056 0.000 2.707 216 S HA 0.627 5.097 4.470 -0.000 0.000 0.276 216 S C 0.441 175.101 174.600 0.100 0.000 1.179 216 S CA -0.588 57.641 58.200 0.048 0.000 0.992 216 S CB 1.942 65.141 63.200 -0.002 0.000 1.030 216 S HN -0.122 nan 8.310 nan 0.000 0.554 217 S N -0.021 115.724 115.700 0.075 0.000 2.566 217 S HA 0.634 5.104 4.470 -0.000 0.000 0.298 217 S C -0.862 173.788 174.600 0.083 0.000 1.083 217 S CA -0.739 57.512 58.200 0.085 0.000 0.978 217 S CB 1.115 64.344 63.200 0.048 0.000 1.073 217 S HN 0.725 nan 8.310 nan 0.000 0.491 218 I N 2.893 123.516 120.570 0.089 0.000 2.406 218 I HA 0.665 4.835 4.170 -0.000 0.000 0.290 218 I C -1.095 175.036 176.117 0.022 0.000 0.999 218 I CA -0.651 60.686 61.300 0.062 0.000 1.124 218 I CB 0.966 39.032 38.000 0.109 0.000 1.289 218 I HN 0.513 nan 8.210 nan 0.000 0.441 219 V N 3.126 123.042 119.914 0.003 0.000 3.007 219 V HA 0.561 4.681 4.120 -0.000 0.000 0.311 219 V C -0.398 175.690 176.094 -0.010 0.000 1.120 219 V CA -0.811 61.489 62.300 -0.002 0.000 0.980 219 V CB 1.713 33.537 31.823 0.002 0.000 1.033 219 V HN 0.830 nan 8.190 nan 0.000 0.429 220 E N 1.498 121.695 120.200 -0.006 0.000 2.415 220 E HA 0.499 4.849 4.350 -0.000 0.000 0.262 220 E C 0.386 176.983 176.600 -0.004 0.000 1.038 220 E CA 1.150 57.547 56.400 -0.005 0.000 0.921 220 E CB 0.709 30.410 29.700 0.002 0.000 0.950 220 E HN 1.910 nan 8.360 nan 0.000 0.438 221 G N 2.816 111.613 108.800 -0.004 0.000 2.662 221 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 221 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 221 G C -0.761 174.136 174.900 -0.006 0.000 1.271 221 G CA -0.226 44.873 45.100 -0.002 0.000 0.816 221 G HN 0.645 nan 8.290 nan 0.000 0.608 222 E N 0.753 120.951 120.200 -0.004 0.000 2.052 222 E HA 0.415 4.765 4.350 -0.000 0.000 0.283 222 E C 0.675 177.272 176.600 -0.004 0.000 1.071 222 E CA -0.701 55.696 56.400 -0.005 0.000 0.851 222 E CB 0.295 29.994 29.700 -0.001 0.000 1.066 222 E HN 0.433 nan 8.360 nan 0.000 0.396 223 R N 3.584 124.080 120.500 -0.007 0.000 2.457 223 R HA 0.170 4.510 4.340 -0.000 0.000 0.284 223 R C 0.485 176.782 176.300 -0.005 0.000 1.024 223 R CA -0.523 55.574 56.100 -0.005 0.000 1.025 223 R CB 0.656 30.953 30.300 -0.006 0.000 1.063 223 R HN 0.594 nan 8.270 nan 0.000 0.493 224 N N 0.904 119.602 118.700 -0.003 0.000 2.084 224 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 224 N C 0.518 176.026 175.510 -0.003 0.000 1.030 224 N CA 1.421 54.469 53.050 -0.002 0.000 0.849 224 N CB -0.002 38.485 38.487 -0.001 0.000 1.012 224 N HN 0.542 nan 8.380 nan 0.000 0.423 225 D N -0.240 120.157 120.400 -0.004 0.000 2.491 225 D HA 0.299 4.939 4.640 -0.000 0.000 0.228 225 D C -0.713 175.582 176.300 -0.008 0.000 1.183 225 D CA -0.311 53.686 54.000 -0.005 0.000 0.827 225 D CB -0.224 40.574 40.800 -0.004 0.000 0.989 225 D HN 0.232 nan 8.370 nan 0.000 0.494 226 A N 0.174 122.988 122.820 -0.010 0.000 2.498 226 A HA 0.160 4.480 4.320 -0.000 0.000 0.239 226 A C 1.364 178.937 177.584 -0.019 0.000 1.068 226 A CA -0.143 51.885 52.037 -0.015 0.000 0.766 226 A CB 0.291 19.280 19.000 -0.018 0.000 1.003 226 A HN 0.427 nan 8.150 nan 0.000 0.497 227 L N 0.851 122.060 121.223 -0.024 0.000 2.093 227 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 227 L C 0.386 177.238 176.870 -0.030 0.000 1.085 227 L CA 0.937 55.760 54.840 -0.029 0.000 0.755 227 L CB -0.304 41.733 42.059 -0.036 0.000 0.904 227 L HN 0.644 nan 8.230 nan 0.000 0.435 228 L N -1.214 119.989 121.223 -0.034 0.000 2.549 228 L HA 0.449 4.789 4.340 -0.000 0.000 0.259 228 L C -1.214 175.629 176.870 -0.045 0.000 0.934 228 L CA -0.323 54.498 54.840 -0.032 0.000 0.865 228 L CB 1.998 44.044 42.059 -0.021 0.000 1.352 228 L HN -0.409 nan 8.230 nan 0.000 0.410 229 V N 5.684 125.579 119.914 -0.032 0.000 2.370 229 V HA 0.473 4.593 4.120 -0.000 0.000 0.283 229 V C -0.036 176.035 176.094 -0.039 0.000 1.023 229 V CA -0.485 61.793 62.300 -0.037 0.000 0.857 229 V CB 1.348 33.160 31.823 -0.018 0.000 0.985 229 V HN 0.596 nan 8.190 nan 0.000 0.443 230 L N 4.538 125.717 121.223 -0.074 0.000 2.292 230 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 230 L C -0.206 176.646 176.870 -0.029 0.000 1.065 230 L CA -0.518 54.280 54.840 -0.071 0.000 0.806 230 L CB 1.037 42.995 42.059 -0.168 0.000 1.175 230 L HN 0.546 nan 8.230 nan 0.000 0.431 231 D N 5.591 125.995 120.400 0.006 0.000 2.280 231 D HA 0.512 5.152 4.640 -0.000 0.000 0.243 231 D C -0.259 176.070 176.300 0.048 0.000 1.129 231 D CA 0.205 54.221 54.000 0.027 0.000 0.848 231 D CB 1.990 42.813 40.800 0.038 0.000 1.107 231 D HN 0.275 nan 8.370 nan 0.000 0.471 232 I N 3.180 123.783 120.570 0.056 0.000 2.571 232 I HA 0.086 4.256 4.170 -0.000 0.000 0.289 232 I C 1.343 177.524 176.117 0.106 0.000 1.115 232 I CA -0.708 60.654 61.300 0.102 0.000 1.045 232 I CB 1.820 39.882 38.000 0.103 0.000 1.238 232 I HN 0.232 nan 8.210 nan 0.000 0.424 233 M N 2.927 122.598 119.600 0.118 0.000 7.312 233 M HA -0.368 4.112 4.480 -0.000 0.000 0.286 233 M C 0.042 176.380 176.300 0.063 0.000 0.480 233 M CA 2.203 57.551 55.300 0.081 0.000 1.310 233 M CB -1.263 31.374 32.600 0.062 0.000 0.429 233 M HN 0.598 nan 8.290 nan 0.000 0.480 234 D N 0.333 120.764 120.400 0.052 0.000 2.473 234 D HA 0.286 4.926 4.640 -0.000 0.000 0.242 234 D C 0.391 176.712 176.300 0.035 0.000 1.106 234 D CA 0.379 54.403 54.000 0.041 0.000 0.854 234 D CB 0.481 41.301 40.800 0.032 0.000 1.192 234 D HN 0.441 nan 8.370 nan 0.000 0.503 235 K N 0.794 121.217 120.400 0.038 0.000 2.136 235 K HA 0.315 4.635 4.320 -0.000 0.000 0.237 235 K C 0.343 176.956 176.600 0.021 0.000 1.048 235 K CA -0.009 56.295 56.287 0.028 0.000 0.880 235 K CB 1.021 33.539 32.500 0.030 0.000 1.105 235 K HN -0.242 nan 8.250 nan 0.000 0.507 236 K N 0.659 121.065 120.400 0.010 0.000 2.316 236 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 236 K C -1.331 175.260 176.600 -0.015 0.000 0.934 236 K CA -0.803 55.483 56.287 -0.002 0.000 0.802 236 K CB 2.245 34.745 32.500 -0.001 0.000 1.171 236 K HN 0.163 nan 8.250 nan 0.000 0.426 237 V N 1.920 121.812 119.914 -0.037 0.000 2.483 237 V HA 0.236 4.355 4.120 -0.000 0.000 0.297 237 V C -0.604 175.449 176.094 -0.069 0.000 1.027 237 V CA -0.702 61.565 62.300 -0.055 0.000 0.855 237 V CB 1.841 33.611 31.823 -0.088 0.000 0.995 237 V HN 0.739 nan 8.190 nan 0.000 0.424 238 S N 5.549 121.219 115.700 -0.048 0.000 2.489 238 S HA 0.649 5.119 4.470 -0.000 0.000 0.291 238 S C -0.249 174.324 174.600 -0.046 0.000 1.151 238 S CA -0.391 57.782 58.200 -0.046 0.000 1.082 238 S CB 1.136 64.321 63.200 -0.025 0.000 1.019 238 S HN 0.541 nan 8.310 nan 0.000 0.492 239 I N 3.811 124.345 120.570 -0.060 0.000 2.304 239 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 239 I C -0.186 175.913 176.117 -0.030 0.000 1.018 239 I CA -0.658 60.613 61.300 -0.048 0.000 1.260 239 I CB 0.862 38.809 38.000 -0.089 0.000 1.390 239 I HN 0.346 nan 8.210 nan 0.000 0.475 240 V N 3.004 122.912 119.914 -0.010 0.000 2.628 240 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 240 V C -0.264 175.830 176.094 0.000 0.000 1.045 240 V CA -1.096 61.200 62.300 -0.006 0.000 0.905 240 V CB 1.721 33.544 31.823 -0.001 0.000 0.997 240 V HN 0.668 nan 8.190 nan 0.000 0.436 241 K N 2.737 123.135 120.400 -0.003 0.000 2.298 241 K HA 0.569 4.889 4.320 -0.000 0.000 0.280 241 K C 0.771 177.375 176.600 0.007 0.000 1.032 241 K CA 1.083 57.371 56.287 0.000 0.000 0.958 241 K CB 0.415 32.913 32.500 -0.004 0.000 0.978 241 K HN 1.813 nan 8.250 nan 0.000 0.472 242 G N 3.098 111.905 108.800 0.012 0.000 2.598 242 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 242 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 242 G C -0.644 174.266 174.900 0.017 0.000 1.302 242 G CA -0.148 44.960 45.100 0.014 0.000 0.903 242 G HN 0.752 nan 8.290 nan 0.000 0.575 243 D N 0.832 121.241 120.400 0.014 0.000 2.973 243 D HA 0.346 4.986 4.640 -0.000 0.000 0.263 243 D C 1.380 177.688 176.300 0.013 0.000 1.266 243 D CA -0.174 53.835 54.000 0.015 0.000 0.975 243 D CB 0.351 41.158 40.800 0.013 0.000 1.032 243 D HN 0.218 nan 8.370 nan 0.000 0.510 244 L N 0.065 121.296 121.223 0.013 0.000 2.591 244 L HA 0.245 4.585 4.340 -0.000 0.000 0.228 244 L C 1.386 178.262 176.870 0.011 0.000 1.133 244 L CA 0.244 55.091 54.840 0.010 0.000 0.880 244 L CB 0.372 42.435 42.059 0.008 0.000 1.033 244 L HN 0.237 nan 8.230 nan 0.000 0.450 245 G N -2.094 106.716 108.800 0.016 0.000 2.393 245 G HA2 0.190 4.150 3.960 -0.000 0.000 0.264 245 G HA3 0.190 4.150 3.960 -0.000 0.000 0.264 245 G C -1.339 173.573 174.900 0.020 0.000 1.221 245 G CA -0.686 44.424 45.100 0.016 0.000 0.912 245 G HN -0.199 nan 8.290 nan 0.000 0.483 246 M N 1.213 120.825 119.600 0.020 0.000 2.233 246 M HA 0.379 4.859 4.480 -0.000 0.000 0.350 246 M C -0.028 176.296 176.300 0.039 0.000 1.176 246 M CA -0.530 54.782 55.300 0.019 0.000 1.150 246 M CB 0.662 33.264 32.600 0.005 0.000 1.530 246 M HN 0.254 nan 8.290 nan 0.000 0.459 247 K N 4.059 124.482 120.400 0.038 0.000 2.416 247 K HA -0.027 4.293 4.320 -0.000 0.000 0.283 247 K C 0.401 177.052 176.600 0.085 0.000 1.037 247 K CA 0.218 56.547 56.287 0.069 0.000 0.995 247 K CB 0.183 32.713 32.500 0.050 0.000 0.938 247 K HN 0.689 nan 8.250 nan 0.000 0.475 248 F N 2.590 122.550 119.950 0.017 0.000 2.161 248 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 248 F C 1.899 177.718 175.800 0.031 0.000 1.089 248 F CA 2.104 60.123 58.000 0.031 0.000 1.282 248 F CB -0.117 38.914 39.000 0.052 0.000 1.010 248 F HN 0.726 nan 8.300 nan 0.000 0.485 249 G N -0.597 108.312 108.800 0.183 0.000 2.501 249 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.220 249 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.220 249 G C 1.453 176.337 174.900 -0.027 0.000 1.114 249 G CA 0.603 45.754 45.100 0.084 0.000 0.757 249 G HN 0.580 nan 8.290 nan 0.000 0.559 250 A N -0.605 122.183 122.820 -0.053 0.000 2.390 250 A HA 0.508 4.828 4.320 -0.000 0.000 0.232 250 A C 1.899 179.421 177.584 -0.104 0.000 1.233 250 A CA -0.087 51.914 52.037 -0.059 0.000 0.907 250 A CB 0.027 19.011 19.000 -0.028 0.000 0.967 250 A HN 0.237 nan 8.150 nan 0.000 0.512 251 L N -0.525 120.577 121.223 -0.202 0.000 2.042 251 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 251 L C 2.202 178.980 176.870 -0.153 0.000 1.076 251 L CA 2.419 57.120 54.840 -0.231 0.000 0.749 251 L CB -0.388 41.396 42.059 -0.459 0.000 0.893 251 L HN 0.649 nan 8.230 nan 0.000 0.432 252 G N -2.074 106.641 108.800 -0.142 0.000 2.990 252 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.225 252 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.225 252 G C 0.572 175.440 174.900 -0.053 0.000 1.304 252 G CA 0.453 45.508 45.100 -0.075 0.000 0.816 252 G HN 0.752 nan 8.290 nan 0.000 0.528 253 S N -0.810 114.857 115.700 -0.055 0.000 2.548 253 S HA 0.664 5.133 4.470 -0.000 0.000 0.276 253 S C 1.066 175.657 174.600 -0.015 0.000 1.129 253 S CA 0.081 58.280 58.200 -0.001 0.000 0.931 253 S CB 1.481 64.700 63.200 0.030 0.000 1.068 253 S HN 0.678 nan 8.310 nan 0.000 0.480 254 L N 3.772 125.018 121.223 0.038 0.000 2.265 254 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 254 L C 2.410 179.282 176.870 0.003 0.000 1.117 254 L CA 1.210 56.079 54.840 0.048 0.000 0.782 254 L CB -0.528 41.615 42.059 0.141 0.000 0.914 254 L HN 0.801 nan 8.230 nan 0.000 0.441 255 N N 0.685 119.424 118.700 0.066 0.000 2.192 255 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 255 N C 1.838 177.405 175.510 0.094 0.000 1.013 255 N CA 1.237 54.375 53.050 0.146 0.000 0.863 255 N CB 0.043 38.615 38.487 0.141 0.000 0.990 255 N HN 0.196 nan 8.380 nan 0.000 0.430 256 R N -0.079 120.431 120.500 0.015 0.000 2.285 256 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 256 R C 1.868 178.141 176.300 -0.044 0.000 1.068 256 R CA 0.610 56.708 56.100 -0.003 0.000 1.004 256 R CB -0.266 30.019 30.300 -0.025 0.000 0.873 256 R HN 0.446 nan 8.270 nan 0.000 0.467 257 I N 0.085 120.578 120.570 -0.129 0.000 2.264 257 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 257 I C 1.680 177.693 176.117 -0.173 0.000 1.111 257 I CA 1.539 62.718 61.300 -0.201 0.000 1.382 257 I CB -0.342 37.457 38.000 -0.335 0.000 1.060 257 I HN 0.071 nan 8.210 nan 0.000 0.418 258 Y N 0.861 121.166 120.300 0.009 0.000 2.242 258 Y HA -0.079 4.471 4.550 -0.000 0.000 0.291 258 Y C 2.638 178.538 175.900 0.001 0.000 1.137 258 Y CA 1.117 59.221 58.100 0.006 0.000 1.181 258 Y CB -1.356 37.109 38.460 0.008 0.000 0.989 258 Y HN 0.087 nan 8.280 nan 0.000 0.527 259 G N 0.818 109.707 108.800 0.149 0.000 2.404 259 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 259 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 259 G C 1.700 176.628 174.900 0.045 0.000 1.174 259 G CA 1.261 46.409 45.100 0.081 0.000 0.780 259 G HN 0.564 nan 8.290 nan 0.000 0.537 260 I N 0.493 121.077 120.570 0.023 0.000 2.502 260 I HA 0.014 4.184 4.170 -0.000 0.000 0.258 260 I C 1.470 177.598 176.117 0.017 0.000 1.172 260 I CA 0.712 62.018 61.300 0.010 0.000 1.430 260 I CB -0.391 37.605 38.000 -0.006 0.000 1.086 260 I HN 0.344 nan 8.210 nan 0.000 0.440 261 I N 0.000 120.589 120.570 0.031 0.000 2.984 261 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 261 I CA 0.000 61.321 61.300 0.035 0.000 1.566 261 I CB 0.000 38.024 38.000 0.040 0.000 1.214 261 I HN 0.000 nan 8.210 nan 0.000 0.494