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 1kpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.733 174.900 -0.278 0.000 0.946 1 G CA 0.000 45.016 45.100 -0.141 0.000 0.502 2 P HA 0.409 nan 4.420 nan 0.000 0.276 2 P C -1.175 175.796 177.300 -0.548 0.000 1.244 2 P CA 0.050 62.996 63.100 -0.257 0.000 0.801 2 P CB 1.134 32.760 31.700 -0.124 0.000 1.006 3 H N -1.103 117.985 119.070 0.030 0.000 2.961 3 H HA 0.434 4.989 4.556 -0.001 0.000 0.371 3 H C -0.314 175.057 175.328 0.072 0.000 1.190 3 H CA -0.477 55.600 56.048 0.047 0.000 1.138 3 H CB 2.207 31.988 29.762 0.032 0.000 1.816 3 H HN 0.504 nan 8.280 nan 0.000 0.551 4 S N 1.306 117.144 115.700 0.231 0.000 2.570 4 S HA 0.585 5.054 4.470 -0.001 0.000 0.286 4 S C -1.224 173.506 174.600 0.218 0.000 1.099 4 S CA -0.890 57.436 58.200 0.210 0.000 0.913 4 S CB 2.413 65.752 63.200 0.232 0.000 1.085 4 S HN 0.351 nan 8.310 nan 0.000 0.480 5 L N 1.593 122.942 121.223 0.209 0.000 2.349 5 L HA 0.716 5.056 4.340 -0.001 0.000 0.278 5 L C -0.769 176.250 176.870 0.249 0.000 0.996 5 L CA -0.327 54.655 54.840 0.236 0.000 0.825 5 L CB 1.319 43.547 42.059 0.282 0.000 1.243 5 L HN 0.905 nan 8.230 nan 0.000 0.412 6 R N 4.182 124.827 120.500 0.243 0.000 2.673 6 R HA 0.547 4.887 4.340 -0.001 0.000 0.281 6 R C -1.778 174.571 176.300 0.083 0.000 0.991 6 R CA -0.672 55.557 56.100 0.216 0.000 0.896 6 R CB 2.189 32.612 30.300 0.205 0.000 1.201 6 R HN 0.509 nan 8.270 nan 0.000 0.457 7 Y N 1.541 121.954 120.300 0.188 0.000 2.350 7 Y HA 0.412 4.962 4.550 -0.001 0.000 0.338 7 Y C -0.646 175.257 175.900 0.006 0.000 0.961 7 Y CA -0.644 57.585 58.100 0.214 0.000 1.100 7 Y CB 1.364 39.945 38.460 0.202 0.000 1.179 7 Y HN 0.399 nan 8.280 nan 0.000 0.454 8 F N 3.071 123.205 119.950 0.305 0.000 2.385 8 F HA 0.573 5.100 4.527 -0.001 0.000 0.360 8 F C -0.359 175.479 175.800 0.064 0.000 1.122 8 F CA -0.969 57.134 58.000 0.172 0.000 1.090 8 F CB 1.036 40.138 39.000 0.170 0.000 1.150 8 F HN 0.067 nan 8.300 nan 0.000 0.472 9 V N 2.747 122.713 119.914 0.086 0.000 2.495 9 V HA 0.631 4.750 4.120 -0.001 0.000 0.298 9 V C -0.332 175.630 176.094 -0.220 0.000 1.031 9 V CA -0.558 61.651 62.300 -0.153 0.000 0.871 9 V CB 2.116 33.800 31.823 -0.232 0.000 0.988 9 V HN 0.781 nan 8.190 nan 0.000 0.432 10 T N 3.360 117.722 114.554 -0.321 0.000 2.916 10 T HA 0.774 5.123 4.350 -0.001 0.000 0.298 10 T C -0.503 174.062 174.700 -0.225 0.000 1.031 10 T CA -0.446 61.529 62.100 -0.208 0.000 0.993 10 T CB 1.823 70.628 68.868 -0.105 0.000 1.045 10 T HN 0.953 nan 8.240 nan 0.000 0.454 11 A N 2.422 125.201 122.820 -0.068 0.000 2.343 11 A HA 0.804 5.124 4.320 -0.001 0.000 0.308 11 A C -0.946 176.705 177.584 0.113 0.000 1.092 11 A CA -0.677 51.424 52.037 0.107 0.000 0.751 11 A CB 1.089 20.230 19.000 0.234 0.000 1.203 11 A HN 0.687 nan 8.150 nan 0.000 0.452 12 V N 2.720 122.697 119.914 0.104 0.000 2.482 12 V HA 0.483 4.602 4.120 -0.001 0.000 0.295 12 V C 0.479 176.627 176.094 0.091 0.000 1.026 12 V CA -0.457 61.892 62.300 0.082 0.000 0.856 12 V CB 1.510 33.354 31.823 0.034 0.000 1.001 12 V HN 1.090 nan 8.190 nan 0.000 0.424 13 S N 4.757 120.522 115.700 0.109 0.000 2.603 13 S HA 0.668 5.137 4.470 -0.001 0.000 0.268 13 S C 0.070 174.706 174.600 0.060 0.000 1.317 13 S CA -0.767 57.493 58.200 0.100 0.000 1.012 13 S CB 0.803 64.086 63.200 0.138 0.000 0.926 13 S HN 0.915 nan 8.310 nan 0.000 0.539 14 R N -0.276 120.255 120.500 0.051 0.000 2.818 14 R HA 0.344 4.684 4.340 -0.001 0.000 0.258 14 R C -3.285 173.034 176.300 0.031 0.000 1.797 14 R CA -1.524 54.594 56.100 0.029 0.000 1.532 14 R CB 0.256 30.567 30.300 0.020 0.000 1.413 14 R HN 0.410 nan 8.270 nan 0.000 0.622 15 P HA -0.019 nan 4.420 nan 0.000 0.265 15 P C 0.818 178.132 177.300 0.023 0.000 1.193 15 P CA 1.588 64.709 63.100 0.036 0.000 0.765 15 P CB 1.012 32.738 31.700 0.044 0.000 0.823 16 G N 2.494 111.307 108.800 0.021 0.000 2.199 16 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.254 16 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.254 16 G C 0.347 175.254 174.900 0.012 0.000 0.982 16 G CA 0.163 45.272 45.100 0.015 0.000 0.632 16 G HN 0.517 nan 8.290 nan 0.000 0.529 17 L N 0.275 121.507 121.223 0.014 0.000 3.289 17 L HA 0.562 4.901 4.340 -0.001 0.000 0.291 17 L C 1.326 178.205 176.870 0.015 0.000 1.279 17 L CA 0.135 54.981 54.840 0.012 0.000 1.025 17 L CB 0.233 42.297 42.059 0.008 0.000 1.413 17 L HN 1.158 nan 8.230 nan 0.000 0.593 18 G N 0.385 109.196 108.800 0.019 0.000 2.545 18 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 18 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 18 G C -0.507 174.411 174.900 0.031 0.000 1.314 18 G CA -0.803 44.311 45.100 0.022 0.000 0.906 18 G HN 0.119 nan 8.290 nan 0.000 0.563 19 E N 1.262 121.483 120.200 0.035 0.000 2.392 19 E HA 0.392 4.741 4.350 -0.001 0.000 0.259 19 E C -2.019 174.617 176.600 0.060 0.000 1.108 19 E CA -1.145 55.283 56.400 0.047 0.000 0.916 19 E CB 0.094 29.823 29.700 0.048 0.000 0.989 19 E HN 0.283 nan 8.360 nan 0.000 0.432 20 P HA 0.049 nan 4.420 nan 0.000 0.269 20 P C -0.177 177.190 177.300 0.111 0.000 1.215 20 P CA 0.083 63.242 63.100 0.098 0.000 0.780 20 P CB 0.493 32.270 31.700 0.129 0.000 0.898 21 R N 1.927 122.484 120.500 0.096 0.000 2.357 21 R HA 0.327 4.667 4.340 -0.001 0.000 0.296 21 R C -1.292 175.101 176.300 0.154 0.000 1.052 21 R CA -0.323 55.833 56.100 0.093 0.000 0.988 21 R CB 0.127 30.448 30.300 0.034 0.000 1.025 21 R HN 0.475 nan 8.270 nan 0.000 0.469 22 Y N 4.994 125.319 120.300 0.041 0.000 2.373 22 Y HA 0.434 4.983 4.550 -0.001 0.000 0.336 22 Y C -1.246 174.702 175.900 0.081 0.000 0.979 22 Y CA -0.774 57.361 58.100 0.058 0.000 1.080 22 Y CB 1.499 40.033 38.460 0.124 0.000 1.190 22 Y HN 0.534 nan 8.280 nan 0.000 0.446 23 M N 5.189 124.417 119.600 -0.619 0.000 2.446 23 M HA 0.435 4.914 4.480 -0.001 0.000 0.294 23 M C -1.530 174.463 176.300 -0.511 0.000 1.158 23 M CA -0.615 54.445 55.300 -0.399 0.000 0.899 23 M CB 2.936 35.406 32.600 -0.218 0.000 1.687 23 M HN 0.609 nan 8.290 nan 0.000 0.455 24 E N 1.863 121.918 120.200 -0.243 0.000 2.234 24 E HA 0.648 4.998 4.350 -0.001 0.000 0.266 24 E C -1.515 175.098 176.600 0.022 0.000 0.877 24 E CA -0.848 55.505 56.400 -0.078 0.000 0.758 24 E CB 3.245 32.970 29.700 0.042 0.000 1.170 24 E HN 0.318 nan 8.360 nan 0.000 0.415 25 V N 1.568 121.579 119.914 0.162 0.000 2.577 25 V HA 0.598 4.718 4.120 -0.001 0.000 0.303 25 V C 0.185 176.409 176.094 0.217 0.000 1.042 25 V CA -0.862 61.508 62.300 0.116 0.000 0.872 25 V CB 1.924 33.810 31.823 0.106 0.000 0.998 25 V HN 0.779 nan 8.190 nan 0.000 0.423 26 G N 2.809 111.570 108.800 -0.064 0.000 2.388 26 G HA2 0.676 4.636 3.960 -0.001 0.000 0.330 26 G HA3 0.676 4.636 3.960 -0.001 0.000 0.330 26 G C -1.716 173.157 174.900 -0.046 0.000 1.142 26 G CA -0.340 44.614 45.100 -0.244 0.000 0.908 26 G HN 0.475 nan 8.290 nan 0.000 0.473 27 Y N 0.381 120.913 120.300 0.387 0.000 2.425 27 Y HA 0.458 5.008 4.550 -0.001 0.000 0.344 27 Y C -0.093 176.007 175.900 0.334 0.000 0.969 27 Y CA -0.800 57.585 58.100 0.476 0.000 1.052 27 Y CB 2.817 41.517 38.460 0.399 0.000 1.215 27 Y HN 0.351 nan 8.280 nan 0.000 0.451 28 V N 4.528 124.639 119.914 0.330 0.000 2.347 28 V HA 0.271 4.391 4.120 -0.001 0.000 0.280 28 V C -0.198 176.090 176.094 0.323 0.000 1.021 28 V CA -0.598 61.800 62.300 0.163 0.000 0.847 28 V CB 0.694 32.476 31.823 -0.069 0.000 0.990 28 V HN 0.972 nan 8.190 nan 0.000 0.444 29 D N 3.401 123.986 120.400 0.307 0.000 3.608 29 D HA -0.241 4.399 4.640 -0.001 0.000 0.152 29 D C 0.670 177.172 176.300 0.336 0.000 0.971 29 D CA 1.736 55.913 54.000 0.296 0.000 1.072 29 D CB -0.362 40.631 40.800 0.322 0.000 0.507 29 D HN 0.684 nan 8.370 nan 0.000 0.520 30 D N 0.435 121.049 120.400 0.357 0.000 2.328 30 D HA 0.092 4.732 4.640 -0.001 0.000 0.221 30 D C -0.095 176.626 176.300 0.702 0.000 1.072 30 D CA 0.546 54.793 54.000 0.411 0.000 0.850 30 D CB 0.151 41.048 40.800 0.161 0.000 0.922 30 D HN 0.054 nan 8.370 nan 0.000 0.516 31 T N 1.049 116.010 114.554 0.677 0.000 2.756 31 T HA 0.117 4.467 4.350 -0.001 0.000 0.290 31 T C 0.072 175.047 174.700 0.458 0.000 0.985 31 T CA -0.536 61.902 62.100 0.564 0.000 0.955 31 T CB 2.115 71.276 68.868 0.489 0.000 0.930 31 T HN -0.016 nan 8.240 nan 0.000 0.451 32 E N 2.656 122.980 120.200 0.206 0.000 2.415 32 E HA 0.120 4.469 4.350 -0.001 0.000 0.263 32 E C -0.011 176.582 176.600 -0.011 0.000 0.995 32 E CA -0.008 56.215 56.400 -0.294 0.000 0.915 32 E CB 0.323 29.826 29.700 -0.329 0.000 0.951 32 E HN 0.695 nan 8.360 nan 0.000 0.449 33 F N 3.753 123.548 119.950 -0.258 0.000 2.856 33 F HA 0.236 4.763 4.527 -0.001 0.000 0.338 33 F C -0.647 175.047 175.800 -0.177 0.000 1.005 33 F CA -0.199 57.640 58.000 -0.269 0.000 1.155 33 F CB 0.293 39.121 39.000 -0.287 0.000 1.010 33 F HN 0.139 nan 8.300 nan 0.000 0.587 34 V N 0.526 120.009 119.914 -0.718 0.000 3.147 34 V HA 0.855 4.974 4.120 -0.001 0.000 0.306 34 V C -1.010 175.001 176.094 -0.140 0.000 1.209 34 V CA -1.077 61.031 62.300 -0.321 0.000 1.023 34 V CB 1.865 33.538 31.823 -0.249 0.000 1.059 34 V HN 0.661 nan 8.190 nan 0.000 0.435 35 R N 1.963 122.440 120.500 -0.037 0.000 2.629 35 R HA 0.788 5.127 4.340 -0.001 0.000 0.266 35 R C -2.438 173.642 176.300 -0.366 0.000 1.051 35 R CA -0.615 55.376 56.100 -0.183 0.000 0.895 35 R CB 1.994 32.193 30.300 -0.168 0.000 1.246 35 R HN 0.945 nan 8.270 nan 0.000 0.459 36 F N 2.205 121.787 119.950 -0.612 0.000 2.547 36 F HA 0.503 5.029 4.527 -0.001 0.000 0.316 36 F C -1.504 174.126 175.800 -0.284 0.000 1.121 36 F CA -0.591 57.087 58.000 -0.536 0.000 0.911 36 F CB 2.208 40.786 39.000 -0.702 0.000 1.179 36 F HN 0.721 nan 8.300 nan 0.000 0.443 37 D N 2.894 122.805 120.400 -0.814 0.000 2.686 37 D HA 0.166 4.805 4.640 -0.001 0.000 0.249 37 D C 0.512 176.438 176.300 -0.624 0.000 1.260 37 D CA -0.064 53.631 54.000 -0.509 0.000 0.910 37 D CB 2.051 42.663 40.800 -0.314 0.000 1.323 37 D HN 0.526 nan 8.370 nan 0.000 0.561 38 S N 2.456 117.963 115.700 -0.321 0.000 2.442 38 S HA -0.156 4.314 4.470 -0.001 0.000 0.236 38 S C 0.980 175.512 174.600 -0.113 0.000 1.007 38 S CA 0.807 58.927 58.200 -0.132 0.000 0.965 38 S CB 0.071 63.369 63.200 0.163 0.000 0.773 38 S HN 0.362 nan 8.310 nan 0.000 0.504 39 D N 1.942 122.270 120.400 -0.120 0.000 2.340 39 D HA 0.435 5.075 4.640 -0.001 0.000 0.220 39 D C 0.803 177.039 176.300 -0.106 0.000 1.039 39 D CA 0.450 54.400 54.000 -0.084 0.000 0.866 39 D CB 0.107 40.868 40.800 -0.065 0.000 0.913 39 D HN 0.619 nan 8.370 nan 0.000 0.523 40 A N 0.387 123.110 122.820 -0.161 0.000 2.366 40 A HA 0.145 4.465 4.320 -0.001 0.000 0.249 40 A C 1.293 178.812 177.584 -0.108 0.000 1.084 40 A CA -0.245 51.703 52.037 -0.148 0.000 0.794 40 A CB 0.505 19.383 19.000 -0.203 0.000 1.034 40 A HN -0.053 nan 8.150 nan 0.000 0.491 41 E N 0.847 120.997 120.200 -0.084 0.000 2.023 41 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 41 E C 0.018 176.588 176.600 -0.050 0.000 1.003 41 E CA 1.794 58.159 56.400 -0.057 0.000 0.809 41 E CB -0.026 29.644 29.700 -0.049 0.000 0.755 41 E HN 0.620 nan 8.360 nan 0.000 0.449 42 N N 1.371 120.036 118.700 -0.058 0.000 2.898 42 N HA 0.209 4.949 4.740 -0.001 0.000 0.245 42 N C -2.691 172.785 175.510 -0.056 0.000 1.185 42 N CA -1.171 51.857 53.050 -0.037 0.000 0.879 42 N CB 1.196 39.669 38.487 -0.023 0.000 1.157 42 N HN -0.030 nan 8.380 nan 0.000 0.503 43 P HA 0.071 nan 4.420 nan 0.000 0.260 43 P C -0.093 177.204 177.300 -0.005 0.000 1.185 43 P CA 0.575 63.554 63.100 -0.200 0.000 0.763 43 P CB 0.659 32.238 31.700 -0.201 0.000 0.776 44 R N 2.110 122.579 120.500 -0.052 0.000 2.739 44 R HA 0.343 4.683 4.340 -0.001 0.000 0.271 44 R C -0.957 175.520 176.300 0.295 0.000 1.010 44 R CA -0.965 55.276 56.100 0.234 0.000 0.897 44 R CB 1.219 31.605 30.300 0.143 0.000 1.236 44 R HN 0.298 nan 8.270 nan 0.000 0.466 45 Y N 1.560 122.118 120.300 0.431 0.000 2.425 45 Y HA 0.064 4.614 4.550 -0.001 0.000 0.331 45 Y C 0.184 176.247 175.900 0.271 0.000 1.157 45 Y CA 1.022 59.371 58.100 0.414 0.000 1.372 45 Y CB 0.768 39.476 38.460 0.413 0.000 1.253 45 Y HN 0.344 nan 8.280 nan 0.000 0.536 46 E N 6.244 126.609 120.200 0.275 0.000 2.293 46 E HA 0.321 4.670 4.350 -0.001 0.000 0.270 46 E C -2.702 173.834 176.600 -0.105 0.000 0.879 46 E CA -2.444 53.884 56.400 -0.120 0.000 0.756 46 E CB 1.962 31.562 29.700 -0.167 0.000 1.208 46 E HN 0.315 nan 8.360 nan 0.000 0.428 47 P HA 0.122 nan 4.420 nan 0.000 0.275 47 P C -0.187 177.004 177.300 -0.182 0.000 1.227 47 P CA -0.253 62.744 63.100 -0.173 0.000 0.781 47 P CB 1.070 32.604 31.700 -0.276 0.000 0.906 48 R N 0.689 121.082 120.500 -0.178 0.000 2.509 48 R HA 0.424 4.764 4.340 -0.001 0.000 0.297 48 R C 0.342 176.527 176.300 -0.192 0.000 0.951 48 R CA -0.152 55.842 56.100 -0.177 0.000 1.103 48 R CB 0.678 30.873 30.300 -0.175 0.000 1.283 48 R HN 0.527 nan 8.270 nan 0.000 0.534 49 A N 0.657 123.293 122.820 -0.306 0.000 2.401 49 A HA 0.528 4.848 4.320 -0.001 0.000 0.310 49 A C 0.762 178.064 177.584 -0.470 0.000 1.075 49 A CA -0.584 51.199 52.037 -0.423 0.000 0.746 49 A CB 2.091 20.654 19.000 -0.727 0.000 1.277 49 A HN -0.013 nan 8.150 nan 0.000 0.425 50 R N 1.429 121.767 120.500 -0.269 0.000 2.105 50 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 50 R C 1.659 177.919 176.300 -0.067 0.000 1.135 50 R CA 2.798 58.829 56.100 -0.116 0.000 0.967 50 R CB -0.304 29.998 30.300 0.004 0.000 0.861 50 R HN 0.933 nan 8.270 nan 0.000 0.442 51 W N -1.215 120.123 121.300 0.062 0.000 2.468 51 W HA -0.066 4.594 4.660 -0.001 0.000 0.262 51 W C 0.677 177.263 176.519 0.112 0.000 1.241 51 W CA 0.129 57.517 57.345 0.072 0.000 1.232 51 W CB -0.707 28.786 29.460 0.055 0.000 1.124 51 W HN 0.026 nan 8.180 nan 0.000 0.597 52 M N 2.178 121.657 119.600 -0.202 0.000 2.630 52 M HA -0.105 4.374 4.480 -0.001 0.000 0.254 52 M C 2.014 178.434 176.300 0.201 0.000 1.092 52 M CA 1.197 56.497 55.300 0.001 0.000 1.087 52 M CB -1.163 31.396 32.600 -0.068 0.000 1.453 52 M HN 0.309 nan 8.290 nan 0.000 0.509 53 E N -0.059 120.218 120.200 0.128 0.000 2.333 53 E HA -0.222 4.128 4.350 -0.001 0.000 0.198 53 E C 1.253 177.961 176.600 0.180 0.000 1.007 53 E CA 0.927 57.413 56.400 0.144 0.000 0.845 53 E CB -0.344 29.405 29.700 0.082 0.000 0.766 53 E HN 0.593 nan 8.360 nan 0.000 0.507 54 Q N 0.427 120.341 119.800 0.191 0.000 2.472 54 Q HA 0.019 4.359 4.340 -0.001 0.000 0.208 54 Q C 0.045 176.135 176.000 0.150 0.000 0.958 54 Q CA 0.358 56.262 55.803 0.169 0.000 0.932 54 Q CB 0.304 29.153 28.738 0.185 0.000 1.007 54 Q HN 0.262 nan 8.270 nan 0.000 0.508 55 E N 0.408 120.693 120.200 0.141 0.000 2.313 55 E HA 0.276 4.625 4.350 -0.001 0.000 0.272 55 E C 0.108 176.817 176.600 0.181 0.000 1.038 55 E CA -0.108 56.318 56.400 0.042 0.000 0.863 55 E CB 1.120 30.569 29.700 -0.418 0.000 1.060 55 E HN 0.174 nan 8.360 nan 0.000 0.402 56 G N 1.518 110.415 108.800 0.162 0.000 2.557 56 G HA2 0.220 4.179 3.960 -0.001 0.000 0.292 56 G HA3 0.220 4.179 3.960 -0.001 0.000 0.292 56 G C -1.552 173.520 174.900 0.286 0.000 1.237 56 G CA -0.927 44.298 45.100 0.208 0.000 0.978 56 G HN 0.298 nan 8.290 nan 0.000 0.498 57 P HA -0.068 nan 4.420 nan 0.000 0.220 57 P C 1.084 178.538 177.300 0.257 0.000 1.148 57 P CA 1.115 64.416 63.100 0.335 0.000 0.803 57 P CB 0.299 32.128 31.700 0.214 0.000 0.782 58 E N -1.069 119.233 120.200 0.169 0.000 2.110 58 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 58 E C 2.096 178.726 176.600 0.049 0.000 0.988 58 E CA 0.791 57.254 56.400 0.105 0.000 0.804 58 E CB -0.709 29.044 29.700 0.088 0.000 0.745 58 E HN 0.278 nan 8.360 nan 0.000 0.458 59 Y N 0.258 120.483 120.300 -0.124 0.000 2.097 59 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 59 Y C 1.668 177.314 175.900 -0.424 0.000 1.152 59 Y CA 1.857 59.741 58.100 -0.360 0.000 1.136 59 Y CB -0.392 37.726 38.460 -0.569 0.000 0.975 59 Y HN 0.060 nan 8.280 nan 0.000 0.498 60 W N 0.301 121.728 121.300 0.211 0.000 2.358 60 W HA -0.129 4.531 4.660 -0.001 0.000 0.303 60 W C 2.470 179.010 176.519 0.036 0.000 1.208 60 W CA 1.220 58.644 57.345 0.131 0.000 1.274 60 W CB -0.570 28.995 29.460 0.177 0.000 1.138 60 W HN 0.102 nan 8.180 nan 0.000 0.515 61 E N 1.008 121.325 120.200 0.195 0.000 2.051 61 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 61 E C 2.046 178.650 176.600 0.006 0.000 0.991 61 E CA 1.587 58.053 56.400 0.111 0.000 0.799 61 E CB -0.195 29.560 29.700 0.090 0.000 0.748 61 E HN 0.157 nan 8.360 nan 0.000 0.449 62 R N 0.107 120.551 120.500 -0.093 0.000 2.075 62 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 62 R C 2.275 178.421 176.300 -0.257 0.000 1.126 62 R CA 1.348 57.342 56.100 -0.176 0.000 0.963 62 R CB -0.226 29.937 30.300 -0.227 0.000 0.858 62 R HN 0.178 nan 8.270 nan 0.000 0.435 63 E N 0.113 120.071 120.200 -0.403 0.000 2.106 63 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 63 E C 1.990 178.523 176.600 -0.111 0.000 0.984 63 E CA 1.306 57.414 56.400 -0.488 0.000 0.806 63 E CB -0.217 28.920 29.700 -0.939 0.000 0.750 63 E HN 0.284 nan 8.360 nan 0.000 0.458 64 T N 1.934 116.535 114.554 0.079 0.000 2.708 64 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 64 T C 1.782 176.496 174.700 0.023 0.000 1.037 64 T CA 1.112 63.327 62.100 0.192 0.000 1.146 64 T CB -0.054 68.965 68.868 0.252 0.000 0.865 64 T HN 0.073 nan 8.240 nan 0.000 0.435 65 Q N 1.035 120.828 119.800 -0.012 0.000 2.096 65 Q HA -0.068 4.272 4.340 -0.001 0.000 0.204 65 Q C 2.267 178.209 176.000 -0.096 0.000 0.982 65 Q CA 1.349 57.124 55.803 -0.046 0.000 0.850 65 Q CB -0.434 28.278 28.738 -0.044 0.000 0.901 65 Q HN 0.523 nan 8.270 nan 0.000 0.422 66 K N 0.375 120.699 120.400 -0.128 0.000 2.057 66 K HA -0.097 4.223 4.320 -0.001 0.000 0.207 66 K C 2.008 178.516 176.600 -0.154 0.000 1.049 66 K CA 1.224 57.422 56.287 -0.149 0.000 0.931 66 K CB -0.072 32.309 32.500 -0.198 0.000 0.714 66 K HN 0.128 nan 8.250 nan 0.000 0.440 67 A N 1.502 124.211 122.820 -0.185 0.000 1.902 67 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 67 A C 1.914 179.208 177.584 -0.484 0.000 1.181 67 A CA 1.684 53.495 52.037 -0.377 0.000 0.623 67 A CB -0.348 18.147 19.000 -0.842 0.000 0.818 67 A HN 0.335 nan 8.150 nan 0.000 0.443 68 K N -0.839 119.347 120.400 -0.357 0.000 2.097 68 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 68 K C 2.107 178.610 176.600 -0.162 0.000 1.050 68 K CA 0.993 57.168 56.287 -0.186 0.000 0.938 68 K CB -0.368 32.104 32.500 -0.047 0.000 0.718 68 K HN 0.475 nan 8.250 nan 0.000 0.442 69 G N 1.510 110.222 108.800 -0.147 0.000 2.402 69 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 69 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 69 G C 1.318 176.128 174.900 -0.150 0.000 1.162 69 G CA 0.558 45.583 45.100 -0.125 0.000 0.777 69 G HN 0.181 nan 8.290 nan 0.000 0.539 70 N N 0.640 119.245 118.700 -0.158 0.000 2.104 70 N HA -0.111 4.629 4.740 -0.001 0.000 0.190 70 N C 2.036 177.360 175.510 -0.309 0.000 1.024 70 N CA 1.314 54.302 53.050 -0.104 0.000 0.853 70 N CB -0.420 38.111 38.487 0.073 0.000 1.008 70 N HN 0.613 nan 8.380 nan 0.000 0.424 71 E N 0.601 120.391 120.200 -0.684 0.000 2.070 71 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 71 E C 1.504 177.932 176.600 -0.286 0.000 1.004 71 E CA 1.117 57.016 56.400 -0.834 0.000 0.805 71 E CB 0.158 29.612 29.700 -0.409 0.000 0.744 71 E HN 0.234 nan 8.360 nan 0.000 0.451 72 Q N 0.217 119.911 119.800 -0.178 0.000 2.084 72 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 72 Q C 2.294 178.237 176.000 -0.095 0.000 0.978 72 Q CA 1.319 57.063 55.803 -0.097 0.000 0.844 72 Q CB -0.662 28.030 28.738 -0.077 0.000 0.898 72 Q HN 0.184 nan 8.270 nan 0.000 0.426 73 S N -0.218 115.401 115.700 -0.135 0.000 2.370 73 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 73 S C 1.718 176.181 174.600 -0.228 0.000 1.033 73 S CA 0.897 58.980 58.200 -0.195 0.000 1.011 73 S CB -0.198 62.843 63.200 -0.265 0.000 0.852 73 S HN 0.322 nan 8.310 nan 0.000 0.457 74 F N 1.489 121.387 119.950 -0.087 0.000 2.325 74 F HA 0.144 4.671 4.527 -0.001 0.000 0.299 74 F C 2.508 178.307 175.800 -0.001 0.000 1.090 74 F CA 1.010 59.009 58.000 -0.002 0.000 1.392 74 F CB -0.231 38.812 39.000 0.072 0.000 1.053 74 F HN 0.146 nan 8.300 nan 0.000 0.521 75 R N 0.400 120.961 120.500 0.102 0.000 2.081 75 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 75 R C 2.046 178.356 176.300 0.018 0.000 1.131 75 R CA 1.597 57.737 56.100 0.066 0.000 0.960 75 R CB -0.513 29.806 30.300 0.032 0.000 0.856 75 R HN 0.158 nan 8.270 nan 0.000 0.436 76 V N 1.716 121.613 119.914 -0.028 0.000 2.343 76 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 76 V C 1.715 177.752 176.094 -0.094 0.000 1.051 76 V CA 2.079 64.342 62.300 -0.063 0.000 1.036 76 V CB -0.514 31.261 31.823 -0.080 0.000 0.654 76 V HN 0.370 nan 8.190 nan 0.000 0.451 77 D N 0.149 120.488 120.400 -0.101 0.000 2.123 77 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 77 D C 2.142 178.364 176.300 -0.130 0.000 0.992 77 D CA 1.200 55.114 54.000 -0.142 0.000 0.833 77 D CB -0.304 40.430 40.800 -0.110 0.000 0.954 77 D HN 0.339 nan 8.370 nan 0.000 0.455 78 L N 0.344 121.562 121.223 -0.009 0.000 2.042 78 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 78 L C 2.652 179.488 176.870 -0.056 0.000 1.076 78 L CA 1.117 55.970 54.840 0.022 0.000 0.749 78 L CB -0.270 41.860 42.059 0.118 0.000 0.893 78 L HN -0.017 nan 8.230 nan 0.000 0.432 79 R N -0.498 119.963 120.500 -0.064 0.000 2.075 79 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 79 R C 2.216 178.415 176.300 -0.169 0.000 1.126 79 R CA 1.914 57.965 56.100 -0.083 0.000 0.963 79 R CB -0.270 29.996 30.300 -0.057 0.000 0.858 79 R HN 0.262 nan 8.270 nan 0.000 0.435 80 T N 1.657 116.058 114.554 -0.255 0.000 2.684 80 T HA -0.140 4.210 4.350 -0.001 0.000 0.267 80 T C 1.647 175.941 174.700 -0.678 0.000 1.036 80 T CA 1.198 63.023 62.100 -0.457 0.000 1.148 80 T CB -0.132 68.419 68.868 -0.529 0.000 0.863 80 T HN 0.078 nan 8.240 nan 0.000 0.436 81 L N 0.634 121.509 121.223 -0.580 0.000 2.141 81 L HA 0.093 4.433 4.340 -0.001 0.000 0.209 81 L C 2.279 179.040 176.870 -0.181 0.000 1.094 81 L CA 1.135 55.666 54.840 -0.514 0.000 0.763 81 L CB -0.944 40.660 42.059 -0.759 0.000 0.908 81 L HN 0.278 nan 8.230 nan 0.000 0.437 82 L N -1.129 120.002 121.223 -0.153 0.000 2.079 82 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 82 L C 2.473 179.341 176.870 -0.002 0.000 1.081 82 L CA 1.422 56.231 54.840 -0.051 0.000 0.752 82 L CB -1.176 40.854 42.059 -0.048 0.000 0.896 82 L HN 0.423 nan 8.230 nan 0.000 0.433 83 G N -1.162 107.603 108.800 -0.058 0.000 2.404 83 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.215 83 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.215 83 G C 1.327 176.286 174.900 0.098 0.000 1.174 83 G CA 0.299 45.403 45.100 0.006 0.000 0.780 83 G HN 0.183 nan 8.290 nan 0.000 0.537 84 Y N -0.017 120.211 120.300 -0.121 0.000 2.165 84 Y HA -0.061 4.488 4.550 -0.001 0.000 0.286 84 Y C 2.226 177.951 175.900 -0.292 0.000 1.155 84 Y CA 0.229 58.179 58.100 -0.249 0.000 1.164 84 Y CB -0.891 37.333 38.460 -0.393 0.000 0.978 84 Y HN 0.322 nan 8.280 nan 0.000 0.513 85 Y N -0.462 119.911 120.300 0.123 0.000 2.457 85 Y HA 0.121 4.671 4.550 -0.001 0.000 0.263 85 Y C 0.886 176.829 175.900 0.070 0.000 1.164 85 Y CA -0.126 58.034 58.100 0.100 0.000 1.274 85 Y CB -0.328 38.214 38.460 0.137 0.000 1.097 85 Y HN 0.074 nan 8.280 nan 0.000 0.523 86 N N 1.594 120.390 118.700 0.160 0.000 2.727 86 N HA -0.232 4.508 4.740 -0.001 0.000 0.251 86 N C -0.921 174.656 175.510 0.112 0.000 1.040 86 N CA 0.549 53.663 53.050 0.106 0.000 0.712 86 N CB -0.920 37.618 38.487 0.085 0.000 0.912 86 N HN 0.498 nan 8.380 nan 0.000 0.545 87 Q N -0.394 119.470 119.800 0.107 0.000 2.248 87 Q HA 0.522 4.861 4.340 -0.001 0.000 0.263 87 Q C 0.081 176.128 176.000 0.079 0.000 1.007 87 Q CA -0.740 55.121 55.803 0.097 0.000 0.877 87 Q CB 1.556 30.331 28.738 0.060 0.000 1.315 87 Q HN 0.367 nan 8.270 nan 0.000 0.454 88 S N 0.166 115.927 115.700 0.101 0.000 2.600 88 S HA 0.093 4.563 4.470 -0.001 0.000 0.265 88 S C 0.480 175.139 174.600 0.099 0.000 1.325 88 S CA -0.199 58.054 58.200 0.087 0.000 1.002 88 S CB 0.575 63.826 63.200 0.084 0.000 0.921 88 S HN 0.564 nan 8.310 nan 0.000 0.554 89 K N 1.666 122.110 120.400 0.074 0.000 2.487 89 K HA 0.107 4.426 4.320 -0.001 0.000 0.192 89 K C 1.519 178.167 176.600 0.080 0.000 1.027 89 K CA 0.526 56.857 56.287 0.073 0.000 1.054 89 K CB -0.117 32.411 32.500 0.047 0.000 0.824 89 K HN 0.739 nan 8.250 nan 0.000 0.510 90 G N 0.744 109.591 108.800 0.079 0.000 2.887 90 G HA2 0.047 4.007 3.960 -0.001 0.000 0.211 90 G HA3 0.047 4.007 3.960 -0.001 0.000 0.211 90 G C 0.488 175.419 174.900 0.052 0.000 1.152 90 G CA -0.128 45.007 45.100 0.058 0.000 0.769 90 G HN 0.244 nan 8.290 nan 0.000 0.541 91 G N -0.062 108.789 108.800 0.086 0.000 2.410 91 G HA2 0.428 4.388 3.960 -0.001 0.000 0.330 91 G HA3 0.428 4.388 3.960 -0.001 0.000 0.330 91 G C -0.396 174.474 174.900 -0.050 0.000 1.142 91 G CA -0.156 44.942 45.100 -0.003 0.000 0.902 91 G HN 0.146 nan 8.290 nan 0.000 0.491 92 S N 0.315 115.901 115.700 -0.190 0.000 2.565 92 S HA 0.456 4.925 4.470 -0.001 0.000 0.274 92 S C -0.327 173.999 174.600 -0.456 0.000 1.309 92 S CA -0.564 57.534 58.200 -0.169 0.000 1.043 92 S CB 0.124 63.256 63.200 -0.113 0.000 0.939 92 S HN 0.575 nan 8.310 nan 0.000 0.504 93 H N 1.555 120.616 119.070 -0.015 0.000 2.946 93 H HA 0.460 5.015 4.556 -0.001 0.000 0.365 93 H C -0.840 174.474 175.328 -0.024 0.000 1.197 93 H CA -0.658 55.343 56.048 -0.077 0.000 1.131 93 H CB 1.962 31.713 29.762 -0.018 0.000 1.849 93 H HN 0.523 nan 8.280 nan 0.000 0.555 94 T N 2.252 116.824 114.554 0.031 0.000 2.886 94 T HA 0.468 4.818 4.350 -0.001 0.000 0.292 94 T C 0.209 175.007 174.700 0.163 0.000 1.012 94 T CA -0.587 61.554 62.100 0.069 0.000 0.982 94 T CB 1.252 70.117 68.868 -0.006 0.000 1.018 94 T HN 0.285 nan 8.240 nan 0.000 0.451 95 I N 2.803 123.504 120.570 0.217 0.000 2.404 95 I HA 0.421 4.590 4.170 -0.001 0.000 0.293 95 I C -0.091 176.098 176.117 0.120 0.000 0.992 95 I CA -0.716 60.742 61.300 0.263 0.000 1.149 95 I CB 1.807 40.033 38.000 0.377 0.000 1.315 95 I HN 0.430 nan 8.210 nan 0.000 0.446 96 Q N 4.843 124.714 119.800 0.119 0.000 2.375 96 Q HA 0.738 5.077 4.340 -0.001 0.000 0.271 96 Q C -1.486 174.504 176.000 -0.018 0.000 1.074 96 Q CA -0.808 55.018 55.803 0.039 0.000 0.808 96 Q CB 3.453 32.241 28.738 0.083 0.000 1.327 96 Q HN 0.398 nan 8.270 nan 0.000 0.441 97 V N 2.147 121.995 119.914 -0.111 0.000 2.760 97 V HA 0.548 4.668 4.120 -0.001 0.000 0.309 97 V C -1.161 174.893 176.094 -0.066 0.000 1.077 97 V CA -0.862 61.314 62.300 -0.207 0.000 0.910 97 V CB 1.899 33.457 31.823 -0.441 0.000 1.008 97 V HN 0.678 nan 8.190 nan 0.000 0.424 98 I N 3.120 123.675 120.570 -0.025 0.000 2.406 98 I HA 0.800 4.969 4.170 -0.001 0.000 0.290 98 I C -0.220 175.962 176.117 0.109 0.000 0.999 98 I CA 0.467 61.718 61.300 -0.082 0.000 1.124 98 I CB 1.876 39.782 38.000 -0.158 0.000 1.289 98 I HN 0.667 nan 8.210 nan 0.000 0.441 99 S N 4.518 120.307 115.700 0.149 0.000 2.548 99 S HA 1.016 5.485 4.470 -0.001 0.000 0.286 99 S C -0.318 174.417 174.600 0.225 0.000 1.098 99 S CA -0.279 58.064 58.200 0.238 0.000 0.930 99 S CB 1.781 65.107 63.200 0.211 0.000 1.070 99 S HN 1.156 nan 8.310 nan 0.000 0.480 100 G N 0.006 108.763 108.800 -0.072 0.000 2.317 100 G HA2 0.503 4.462 3.960 -0.001 0.000 0.293 100 G HA3 0.503 4.462 3.960 -0.001 0.000 0.293 100 G C -1.283 173.201 174.900 -0.693 0.000 1.287 100 G CA 0.010 44.990 45.100 -0.200 0.000 0.850 100 G HN 1.515 nan 8.290 nan 0.000 0.515 101 C N -1.422 117.661 119.300 -0.362 0.000 3.173 101 C HA 0.938 5.398 4.460 -0.001 0.000 0.310 101 C C -0.839 174.132 174.990 -0.031 0.000 1.306 101 C CA -0.967 57.892 59.018 -0.265 0.000 1.426 101 C CB 1.325 28.975 27.740 -0.151 0.000 1.800 101 C HN 0.978 nan 8.230 nan 0.000 0.470 102 E N 0.930 121.152 120.200 0.036 0.000 2.248 102 E HA 0.658 5.007 4.350 -0.001 0.000 0.267 102 E C -0.667 175.969 176.600 0.060 0.000 0.877 102 E CA -0.703 55.757 56.400 0.100 0.000 0.759 102 E CB 2.464 32.256 29.700 0.154 0.000 1.182 102 E HN 0.902 nan 8.360 nan 0.000 0.418 103 V N -0.809 119.145 119.914 0.068 0.000 2.960 103 V HA 0.857 4.977 4.120 -0.001 0.000 0.315 103 V C 0.443 176.566 176.094 0.048 0.000 1.087 103 V CA -0.704 61.625 62.300 0.048 0.000 0.982 103 V CB 1.521 33.371 31.823 0.045 0.000 1.039 103 V HN 0.710 nan 8.190 nan 0.000 0.437 104 G N 1.050 109.868 108.800 0.029 0.000 2.588 104 G HA2 0.378 4.337 3.960 -0.001 0.000 0.278 104 G HA3 0.378 4.337 3.960 -0.001 0.000 0.278 104 G C 0.800 175.724 174.900 0.041 0.000 1.307 104 G CA 0.144 45.253 45.100 0.016 0.000 1.016 104 G HN 0.984 nan 8.290 nan 0.000 0.503 105 S N 0.142 115.857 115.700 0.025 0.000 2.419 105 S HA -0.132 4.337 4.470 -0.001 0.000 0.233 105 S C 1.770 176.394 174.600 0.040 0.000 1.016 105 S CA 1.638 59.867 58.200 0.049 0.000 0.974 105 S CB -0.170 63.043 63.200 0.021 0.000 0.786 105 S HN 0.785 nan 8.310 nan 0.000 0.492 106 D N -0.053 120.358 120.400 0.019 0.000 2.340 106 D HA 0.213 4.853 4.640 -0.001 0.000 0.220 106 D C 1.205 177.504 176.300 -0.002 0.000 1.039 106 D CA 0.669 54.672 54.000 0.005 0.000 0.866 106 D CB -0.642 40.157 40.800 -0.003 0.000 0.913 106 D HN 0.333 nan 8.370 nan 0.000 0.523 107 G N 0.349 109.156 108.800 0.010 0.000 2.162 107 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 107 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 107 G C 0.212 175.106 174.900 -0.012 0.000 0.976 107 G CA -0.003 45.095 45.100 -0.003 0.000 0.655 107 G HN 0.458 nan 8.290 nan 0.000 0.533 108 R N -0.629 119.867 120.500 -0.006 0.000 2.457 108 R HA 0.574 4.913 4.340 -0.001 0.000 0.284 108 R C 0.307 176.604 176.300 -0.005 0.000 1.024 108 R CA -1.015 55.078 56.100 -0.012 0.000 1.025 108 R CB 1.290 31.583 30.300 -0.012 0.000 1.063 108 R HN 0.203 nan 8.270 nan 0.000 0.493 109 L N 2.831 124.047 121.223 -0.012 0.000 2.540 109 L HA -0.049 4.291 4.340 -0.001 0.000 0.276 109 L C 0.518 177.389 176.870 0.003 0.000 1.212 109 L CA 0.865 55.701 54.840 -0.008 0.000 0.893 109 L CB 0.313 42.360 42.059 -0.020 0.000 1.138 109 L HN 0.668 nan 8.230 nan 0.000 0.491 110 L N 4.682 125.915 121.223 0.016 0.000 2.362 110 L HA 0.291 4.631 4.340 -0.001 0.000 0.204 110 L C 0.561 177.454 176.870 0.039 0.000 1.060 110 L CA 0.076 54.932 54.840 0.025 0.000 0.827 110 L CB -0.123 41.955 42.059 0.031 0.000 1.027 110 L HN 0.762 nan 8.230 nan 0.000 0.474 111 R N -0.898 119.635 120.500 0.055 0.000 2.690 111 R HA 0.612 4.952 4.340 -0.001 0.000 0.269 111 R C -1.147 175.181 176.300 0.046 0.000 1.037 111 R CA -0.694 55.455 56.100 0.082 0.000 0.877 111 R CB 1.098 31.488 30.300 0.151 0.000 1.255 111 R HN -0.105 nan 8.270 nan 0.000 0.467 112 G N 0.861 109.680 108.800 0.031 0.000 2.574 112 G HA2 0.759 4.718 3.960 -0.001 0.000 0.299 112 G HA3 0.759 4.718 3.960 -0.001 0.000 0.299 112 G C -1.746 173.164 174.900 0.017 0.000 1.298 112 G CA -0.903 44.120 45.100 -0.128 0.000 0.952 112 G HN 0.636 nan 8.290 nan 0.000 0.477 113 Y N -1.966 118.399 120.300 0.108 0.000 2.624 113 Y HA 0.791 5.341 4.550 -0.001 0.000 0.334 113 Y C -0.822 175.182 175.900 0.173 0.000 1.155 113 Y CA -1.468 56.706 58.100 0.123 0.000 1.046 113 Y CB 1.836 40.356 38.460 0.100 0.000 1.316 113 Y HN 0.654 nan 8.280 nan 0.000 0.457 114 Q N 1.688 121.735 119.800 0.412 0.000 2.331 114 Q HA 0.488 4.827 4.340 -0.001 0.000 0.249 114 Q C -2.165 174.113 176.000 0.464 0.000 0.913 114 Q CA -0.467 55.584 55.803 0.413 0.000 0.874 114 Q CB 1.969 30.967 28.738 0.433 0.000 1.384 114 Q HN 0.859 nan 8.270 nan 0.000 0.427 115 Q N 2.380 122.414 119.800 0.391 0.000 2.347 115 Q HA 0.483 4.822 4.340 -0.001 0.000 0.271 115 Q C -1.650 174.579 176.000 0.382 0.000 1.064 115 Q CA -0.650 55.391 55.803 0.398 0.000 0.800 115 Q CB 2.329 31.226 28.738 0.266 0.000 1.304 115 Q HN 0.511 nan 8.270 nan 0.000 0.438 116 Y N 0.309 120.804 120.300 0.324 0.000 2.487 116 Y HA 0.799 5.348 4.550 -0.001 0.000 0.337 116 Y C -0.230 175.856 175.900 0.310 0.000 1.076 116 Y CA -0.700 57.595 58.100 0.325 0.000 1.115 116 Y CB 2.175 40.867 38.460 0.387 0.000 1.235 116 Y HN 0.700 nan 8.280 nan 0.000 0.468 117 A N 1.977 125.046 122.820 0.415 0.000 2.498 117 A HA 0.690 5.010 4.320 -0.001 0.000 0.298 117 A C -2.456 175.335 177.584 0.345 0.000 1.075 117 A CA -0.660 51.588 52.037 0.352 0.000 0.714 117 A CB 1.241 20.379 19.000 0.230 0.000 1.299 117 A HN 0.612 nan 8.150 nan 0.000 0.407 118 Y N 1.137 121.532 120.300 0.160 0.000 2.361 118 Y HA 0.439 4.989 4.550 -0.001 0.000 0.337 118 Y C -0.240 175.686 175.900 0.043 0.000 0.965 118 Y CA -0.944 57.191 58.100 0.059 0.000 1.091 118 Y CB 1.224 39.678 38.460 -0.010 0.000 1.182 118 Y HN 0.885 nan 8.280 nan 0.000 0.450 119 D N 4.444 124.619 120.400 -0.376 0.000 2.737 119 D HA -0.190 4.450 4.640 -0.001 0.000 0.233 119 D C 1.142 177.370 176.300 -0.121 0.000 1.155 119 D CA 1.990 55.793 54.000 -0.328 0.000 0.667 119 D CB -1.149 39.352 40.800 -0.499 0.000 1.060 119 D HN 1.272 nan 8.370 nan 0.000 0.427 120 G N -1.940 106.844 108.800 -0.027 0.000 2.143 120 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.249 120 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.249 120 G C 0.408 175.339 174.900 0.052 0.000 0.981 120 G CA 0.350 45.460 45.100 0.017 0.000 0.665 120 G HN 0.618 nan 8.290 nan 0.000 0.528 121 C N 0.568 119.919 119.300 0.086 0.000 2.561 121 C HA 0.606 5.066 4.460 -0.001 0.000 0.319 121 C C 0.142 175.249 174.990 0.196 0.000 1.198 121 C CA -1.284 57.806 59.018 0.119 0.000 1.665 121 C CB 1.549 29.352 27.740 0.105 0.000 2.258 121 C HN 0.456 nan 8.230 nan 0.000 0.493 122 D N 0.637 121.145 120.400 0.179 0.000 2.571 122 D HA 0.026 4.665 4.640 -0.001 0.000 0.231 122 D C -0.060 176.413 176.300 0.289 0.000 1.133 122 D CA 0.694 54.824 54.000 0.217 0.000 0.862 122 D CB 0.478 41.370 40.800 0.153 0.000 1.179 122 D HN 0.702 nan 8.370 nan 0.000 0.474 123 Y N 2.542 122.960 120.300 0.197 0.000 2.891 123 Y HA 0.398 4.948 4.550 -0.001 0.000 0.228 123 Y C 0.180 176.136 175.900 0.092 0.000 1.000 123 Y CA -0.027 58.176 58.100 0.172 0.000 1.491 123 Y CB 0.571 39.167 38.460 0.227 0.000 1.394 123 Y HN 0.418 nan 8.280 nan 0.000 0.477 124 I N 0.693 121.402 120.570 0.233 0.000 2.894 124 I HA 0.689 4.859 4.170 -0.001 0.000 0.302 124 I C -1.745 174.579 176.117 0.345 0.000 1.188 124 I CA -1.031 60.323 61.300 0.090 0.000 1.014 124 I CB 2.120 39.996 38.000 -0.206 0.000 1.242 124 I HN 0.240 nan 8.210 nan 0.000 0.430 125 A N 5.774 128.824 122.820 0.383 0.000 2.515 125 A HA 0.661 4.980 4.320 -0.001 0.000 0.298 125 A C -1.782 176.139 177.584 0.562 0.000 1.059 125 A CA -0.538 51.780 52.037 0.468 0.000 0.698 125 A CB 1.634 20.821 19.000 0.311 0.000 1.289 125 A HN 0.632 nan 8.150 nan 0.000 0.404 126 L N 1.758 123.287 121.223 0.511 0.000 2.380 126 L HA 0.304 4.644 4.340 -0.001 0.000 0.273 126 L C 0.147 177.081 176.870 0.107 0.000 1.138 126 L CA 0.009 54.960 54.840 0.185 0.000 0.832 126 L CB 0.207 42.313 42.059 0.078 0.000 1.124 126 L HN 0.722 nan 8.230 nan 0.000 0.454 127 N N 2.810 121.508 118.700 -0.003 0.000 2.381 127 N HA 0.071 4.810 4.740 -0.001 0.000 0.254 127 N C 0.729 176.245 175.510 0.010 0.000 1.264 127 N CA -0.256 52.805 53.050 0.019 0.000 0.942 127 N CB 0.574 39.057 38.487 -0.007 0.000 1.190 127 N HN 0.623 nan 8.380 nan 0.000 0.495 128 E N 0.017 120.235 120.200 0.029 0.000 2.209 128 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 128 E C 0.554 177.159 176.600 0.007 0.000 0.993 128 E CA 1.067 57.488 56.400 0.035 0.000 0.819 128 E CB -0.001 29.721 29.700 0.037 0.000 0.745 128 E HN 0.566 nan 8.360 nan 0.000 0.477 129 D N 0.528 120.918 120.400 -0.017 0.000 2.310 129 D HA -0.180 4.459 4.640 -0.001 0.000 0.212 129 D C 1.037 177.303 176.300 -0.057 0.000 0.965 129 D CA 0.453 54.434 54.000 -0.033 0.000 0.879 129 D CB -0.361 40.416 40.800 -0.038 0.000 0.921 129 D HN 0.219 nan 8.370 nan 0.000 0.510 130 L N -1.907 119.266 121.223 -0.083 0.000 4.232 130 L HA -0.296 4.043 4.340 -0.001 0.000 0.415 130 L C 0.987 177.748 176.870 -0.181 0.000 1.168 130 L CA 0.924 55.691 54.840 -0.121 0.000 0.966 130 L CB -1.818 40.202 42.059 -0.065 0.000 2.052 130 L HN 0.171 nan 8.230 nan 0.000 0.887 131 K N -1.008 119.268 120.400 -0.206 0.000 2.511 131 K HA 0.182 4.501 4.320 -0.001 0.000 0.206 131 K C 0.786 177.212 176.600 -0.289 0.000 1.333 131 K CA 0.974 57.143 56.287 -0.196 0.000 0.957 131 K CB 1.137 33.578 32.500 -0.098 0.000 1.172 131 K HN 0.491 nan 8.250 nan 0.000 0.547 132 T N -2.099 112.254 114.554 -0.335 0.000 2.901 132 T HA 0.554 4.904 4.350 -0.001 0.000 0.293 132 T C -1.285 173.172 174.700 -0.405 0.000 1.084 132 T CA -0.907 61.003 62.100 -0.316 0.000 1.008 132 T CB 1.233 70.056 68.868 -0.074 0.000 1.170 132 T HN 0.089 nan 8.240 nan 0.000 0.509 133 W N 0.052 121.414 121.300 0.102 0.000 2.639 133 W HA 0.650 5.310 4.660 -0.001 0.000 0.347 133 W C 0.170 176.718 176.519 0.049 0.000 1.067 133 W CA -0.790 56.619 57.345 0.106 0.000 1.218 133 W CB 2.001 31.532 29.460 0.118 0.000 1.393 133 W HN 0.766 nan 8.180 nan 0.000 0.557 134 T N 1.240 115.974 114.554 0.300 0.000 2.824 134 T HA 0.729 5.078 4.350 -0.001 0.000 0.282 134 T C -0.969 173.779 174.700 0.080 0.000 0.993 134 T CA -0.490 61.698 62.100 0.148 0.000 0.967 134 T CB 0.516 69.450 68.868 0.110 0.000 0.960 134 T HN 0.540 nan 8.240 nan 0.000 0.441 135 A N 2.996 125.801 122.820 -0.026 0.000 2.318 135 A HA 0.776 5.096 4.320 -0.001 0.000 0.324 135 A C 1.112 178.621 177.584 -0.126 0.000 1.170 135 A CA -0.245 51.697 52.037 -0.158 0.000 0.810 135 A CB 0.945 19.779 19.000 -0.277 0.000 1.198 135 A HN 1.082 nan 8.150 nan 0.000 0.484 136 A N 1.929 124.671 122.820 -0.130 0.000 2.072 136 A HA 0.371 4.691 4.320 -0.001 0.000 0.216 136 A C 0.590 178.142 177.584 -0.053 0.000 1.156 136 A CA 1.594 53.602 52.037 -0.048 0.000 0.701 136 A CB -0.311 18.703 19.000 0.023 0.000 0.816 136 A HN 0.954 nan 8.150 nan 0.000 0.458 137 D N -4.308 116.016 120.400 -0.126 0.000 2.759 137 D HA 0.319 4.958 4.640 -0.001 0.000 0.321 137 D C 0.416 176.596 176.300 -0.200 0.000 1.267 137 D CA -0.669 53.276 54.000 -0.093 0.000 0.933 137 D CB -0.065 40.755 40.800 0.032 0.000 1.431 137 D HN -0.111 nan 8.370 nan 0.000 0.504 138 M N -0.055 119.437 119.600 -0.181 0.000 2.296 138 M HA 0.034 4.513 4.480 -0.001 0.000 0.265 138 M C 1.867 177.939 176.300 -0.379 0.000 1.064 138 M CA 1.607 56.758 55.300 -0.249 0.000 1.109 138 M CB -0.268 32.221 32.600 -0.185 0.000 1.396 138 M HN 0.620 nan 8.290 nan 0.000 0.430 139 A N 0.434 123.001 122.820 -0.421 0.000 1.873 139 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 139 A C 2.328 179.596 177.584 -0.526 0.000 1.186 139 A CA 1.824 53.537 52.037 -0.539 0.000 0.616 139 A CB -0.922 17.711 19.000 -0.612 0.000 0.823 139 A HN 0.475 nan 8.150 nan 0.000 0.442 140 A N -0.817 121.591 122.820 -0.686 0.000 2.019 140 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 140 A C 2.052 179.217 177.584 -0.698 0.000 1.164 140 A CA 1.634 53.042 52.037 -1.049 0.000 0.644 140 A CB -0.503 17.735 19.000 -1.269 0.000 0.805 140 A HN 0.612 nan 8.150 nan 0.000 0.449 141 L N -0.158 120.724 121.223 -0.568 0.000 2.141 141 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 141 L C 2.099 178.556 176.870 -0.688 0.000 1.094 141 L CA 1.413 55.898 54.840 -0.591 0.000 0.763 141 L CB -0.405 41.370 42.059 -0.473 0.000 0.908 141 L HN 0.440 nan 8.230 nan 0.000 0.437 142 I N -1.235 118.980 120.570 -0.592 0.000 2.179 142 I HA -0.302 3.867 4.170 -0.001 0.000 0.242 142 I C 2.202 178.049 176.117 -0.450 0.000 1.088 142 I CA 1.668 62.657 61.300 -0.518 0.000 1.357 142 I CB -0.780 36.754 38.000 -0.777 0.000 1.051 142 I HN 0.208 nan 8.210 nan 0.000 0.409 143 T N 0.627 114.871 114.554 -0.517 0.000 2.720 143 T HA -0.264 4.085 4.350 -0.001 0.000 0.268 143 T C 1.926 176.098 174.700 -0.879 0.000 1.037 143 T CA 1.671 63.355 62.100 -0.694 0.000 1.144 143 T CB -0.248 68.153 68.868 -0.777 0.000 0.864 143 T HN 0.310 nan 8.240 nan 0.000 0.444 144 K N 0.203 120.158 120.400 -0.743 0.000 2.063 144 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 144 K C 2.079 178.564 176.600 -0.192 0.000 1.048 144 K CA 1.689 57.653 56.287 -0.538 0.000 0.928 144 K CB -0.221 32.044 32.500 -0.392 0.000 0.713 144 K HN 0.595 nan 8.250 nan 0.000 0.442 145 H N -0.325 118.625 119.070 -0.201 0.000 2.389 145 H HA -0.025 4.531 4.556 -0.001 0.000 0.299 145 H C 2.023 177.319 175.328 -0.054 0.000 1.081 145 H CA 1.097 57.088 56.048 -0.094 0.000 1.345 145 H CB 0.265 29.962 29.762 -0.109 0.000 1.393 145 H HN 0.180 nan 8.280 nan 0.000 0.520 146 K N 0.143 120.552 120.400 0.015 0.000 2.026 146 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 146 K C 1.733 178.457 176.600 0.207 0.000 1.048 146 K CA 1.274 57.601 56.287 0.067 0.000 0.929 146 K CB -0.046 32.469 32.500 0.024 0.000 0.713 146 K HN 0.325 nan 8.250 nan 0.000 0.439 147 W N 1.830 123.058 121.300 -0.121 0.000 2.402 147 W HA -0.061 4.598 4.660 -0.001 0.000 0.286 147 W C 1.747 178.305 176.519 0.065 0.000 1.221 147 W CA 0.574 57.847 57.345 -0.120 0.000 1.257 147 W CB -0.600 28.582 29.460 -0.464 0.000 1.120 147 W HN 0.215 nan 8.180 nan 0.000 0.551 148 E N -0.459 119.936 120.200 0.325 0.000 2.072 148 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 148 E C 2.063 178.776 176.600 0.188 0.000 0.985 148 E CA 0.988 57.565 56.400 0.295 0.000 0.801 148 E CB -0.251 29.608 29.700 0.265 0.000 0.750 148 E HN 0.223 nan 8.360 nan 0.000 0.452 149 Q N -0.455 119.431 119.800 0.143 0.000 2.378 149 Q HA 0.025 4.365 4.340 -0.001 0.000 0.205 149 Q C 1.651 177.703 176.000 0.086 0.000 0.954 149 Q CA 0.785 56.643 55.803 0.091 0.000 0.901 149 Q CB 0.399 29.172 28.738 0.059 0.000 0.981 149 Q HN 0.173 nan 8.270 nan 0.000 0.483 150 A N -0.264 122.621 122.820 0.109 0.000 2.275 150 A HA 0.337 4.657 4.320 -0.001 0.000 0.212 150 A C 1.343 178.967 177.584 0.066 0.000 1.201 150 A CA 0.685 52.766 52.037 0.074 0.000 0.843 150 A CB -0.097 18.942 19.000 0.066 0.000 0.873 150 A HN 0.351 nan 8.150 nan 0.000 0.492 151 G N 0.193 109.055 108.800 0.103 0.000 2.221 151 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.265 151 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.265 151 G C 0.643 175.602 174.900 0.099 0.000 1.041 151 G CA 0.972 46.131 45.100 0.098 0.000 0.807 151 G HN 0.574 nan 8.290 nan 0.000 0.502 152 E N 0.350 120.628 120.200 0.130 0.000 2.110 152 E HA 0.105 4.454 4.350 -0.001 0.000 0.193 152 E C 2.691 179.424 176.600 0.222 0.000 0.988 152 E CA 2.329 58.773 56.400 0.073 0.000 0.804 152 E CB -0.634 28.972 29.700 -0.157 0.000 0.745 152 E HN 0.992 nan 8.360 nan 0.000 0.458 153 A N 0.691 123.728 122.820 0.360 0.000 1.933 153 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 153 A C 2.215 179.817 177.584 0.030 0.000 1.175 153 A CA 1.734 53.840 52.037 0.114 0.000 0.628 153 A CB -0.687 18.224 19.000 -0.149 0.000 0.814 153 A HN 0.458 nan 8.150 nan 0.000 0.444 154 E N -0.321 119.909 120.200 0.050 0.000 2.077 154 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 154 E C 2.273 178.893 176.600 0.033 0.000 0.989 154 E CA 1.256 57.672 56.400 0.028 0.000 0.800 154 E CB -0.151 29.567 29.700 0.031 0.000 0.746 154 E HN 0.605 nan 8.360 nan 0.000 0.452 155 R N 0.110 120.632 120.500 0.038 0.000 2.081 155 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 155 R C 2.522 178.857 176.300 0.058 0.000 1.131 155 R CA 1.277 57.396 56.100 0.031 0.000 0.960 155 R CB -0.270 30.028 30.300 -0.004 0.000 0.856 155 R HN 0.249 nan 8.270 nan 0.000 0.436 156 L N 1.227 122.489 121.223 0.065 0.000 2.056 156 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 156 L C 2.425 179.371 176.870 0.126 0.000 1.078 156 L CA 1.775 56.681 54.840 0.110 0.000 0.749 156 L CB -0.592 41.546 42.059 0.131 0.000 0.901 156 L HN 0.121 nan 8.230 nan 0.000 0.433 157 R N -0.581 119.952 120.500 0.053 0.000 2.096 157 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 157 R C 2.145 178.466 176.300 0.035 0.000 1.127 157 R CA 1.318 57.432 56.100 0.024 0.000 0.968 157 R CB -0.347 29.945 30.300 -0.014 0.000 0.861 157 R HN 0.487 nan 8.270 nan 0.000 0.440 158 A N 0.140 122.991 122.820 0.051 0.000 1.902 158 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 158 A C 1.994 179.621 177.584 0.072 0.000 1.181 158 A CA 1.401 53.467 52.037 0.049 0.000 0.623 158 A CB -0.857 18.173 19.000 0.050 0.000 0.818 158 A HN 0.643 nan 8.150 nan 0.000 0.443 159 Y N 0.526 120.828 120.300 0.003 0.000 2.145 159 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 159 Y C 1.934 177.846 175.900 0.021 0.000 1.145 159 Y CA 1.880 59.987 58.100 0.012 0.000 1.148 159 Y CB -0.381 38.079 38.460 -0.001 0.000 0.981 159 Y HN 0.202 nan 8.280 nan 0.000 0.507 160 L N 0.096 121.264 121.223 -0.091 0.000 2.017 160 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 160 L C 2.283 179.051 176.870 -0.171 0.000 1.073 160 L CA 1.977 56.709 54.840 -0.180 0.000 0.745 160 L CB -0.537 41.504 42.059 -0.030 0.000 0.894 160 L HN 0.290 nan 8.230 nan 0.000 0.432 161 E N -0.612 119.531 120.200 -0.095 0.000 2.299 161 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 161 E C 1.748 178.304 176.600 -0.074 0.000 0.998 161 E CA 0.598 56.955 56.400 -0.071 0.000 0.851 161 E CB 0.121 29.797 29.700 -0.039 0.000 0.795 161 E HN 0.547 nan 8.360 nan 0.000 0.492 162 G N 0.503 109.253 108.800 -0.083 0.000 2.529 162 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.220 162 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.220 162 G C 1.389 176.253 174.900 -0.061 0.000 1.976 162 G CA 0.415 45.483 45.100 -0.054 0.000 0.789 162 G HN 0.032 nan 8.290 nan 0.000 0.695 163 T N 0.507 115.039 114.554 -0.036 0.000 2.653 163 T HA -0.276 4.073 4.350 -0.001 0.000 0.268 163 T C 2.286 176.991 174.700 0.009 0.000 1.035 163 T CA 1.692 63.837 62.100 0.075 0.000 1.154 163 T CB -0.749 68.185 68.868 0.110 0.000 0.862 163 T HN 0.345 nan 8.240 nan 0.000 0.441 164 C N 0.902 119.971 119.300 -0.386 0.000 2.432 164 C HA -0.045 4.414 4.460 -0.001 0.000 0.277 164 C C 2.832 177.787 174.990 -0.059 0.000 1.249 164 C CA 0.634 59.479 59.018 -0.289 0.000 1.725 164 C CB -1.250 26.155 27.740 -0.558 0.000 2.028 164 C HN 0.410 nan 8.230 nan 0.000 0.477 165 V N 0.719 120.574 119.914 -0.099 0.000 2.295 165 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 165 V C 2.388 178.437 176.094 -0.076 0.000 1.049 165 V CA 2.436 64.697 62.300 -0.064 0.000 1.024 165 V CB -0.781 30.999 31.823 -0.071 0.000 0.648 165 V HN 0.606 nan 8.190 nan 0.000 0.447 166 E N -1.303 118.843 120.200 -0.091 0.000 2.072 166 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 166 E C 2.046 178.437 176.600 -0.349 0.000 0.985 166 E CA 1.652 57.932 56.400 -0.200 0.000 0.801 166 E CB -0.206 29.373 29.700 -0.202 0.000 0.750 166 E HN 0.712 nan 8.360 nan 0.000 0.452 167 W N 0.690 121.858 121.300 -0.220 0.000 2.418 167 W HA -0.068 4.591 4.660 -0.001 0.000 0.292 167 W C 2.154 178.306 176.519 -0.612 0.000 1.213 167 W CA 0.194 57.276 57.345 -0.438 0.000 1.283 167 W CB -0.481 28.802 29.460 -0.295 0.000 1.119 167 W HN 0.108 nan 8.180 nan 0.000 0.542 168 L N 1.265 122.450 121.223 -0.064 0.000 2.012 168 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 168 L C 2.275 179.080 176.870 -0.109 0.000 1.073 168 L CA 1.955 56.801 54.840 0.009 0.000 0.748 168 L CB -0.874 41.230 42.059 0.076 0.000 0.891 168 L HN -0.056 nan 8.230 nan 0.000 0.431 169 R N -0.842 119.565 120.500 -0.155 0.000 2.091 169 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 169 R C 2.491 178.659 176.300 -0.219 0.000 1.136 169 R CA 1.783 57.780 56.100 -0.170 0.000 0.959 169 R CB -0.498 29.703 30.300 -0.165 0.000 0.856 169 R HN 0.411 nan 8.270 nan 0.000 0.437 170 R N 0.029 120.337 120.500 -0.320 0.000 2.081 170 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 170 R C 1.779 177.981 176.300 -0.163 0.000 1.131 170 R CA 1.576 57.484 56.100 -0.321 0.000 0.960 170 R CB -0.199 29.775 30.300 -0.544 0.000 0.856 170 R HN 0.203 nan 8.270 nan 0.000 0.436 171 Y N 0.883 121.143 120.300 -0.067 0.000 2.181 171 Y HA -0.148 4.402 4.550 -0.001 0.000 0.288 171 Y C 2.160 177.766 175.900 -0.490 0.000 1.146 171 Y CA 0.893 58.898 58.100 -0.159 0.000 1.164 171 Y CB -0.637 37.764 38.460 -0.099 0.000 0.982 171 Y HN 0.041 nan 8.280 nan 0.000 0.515 172 L N -0.054 121.021 121.223 -0.245 0.000 2.083 172 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 172 L C 2.545 179.232 176.870 -0.305 0.000 1.083 172 L CA 1.604 56.231 54.840 -0.354 0.000 0.752 172 L CB -0.485 41.371 42.059 -0.338 0.000 0.899 172 L HN 0.137 nan 8.230 nan 0.000 0.433 173 K N 0.540 120.809 120.400 -0.219 0.000 2.025 173 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 173 K C 1.792 178.303 176.600 -0.148 0.000 1.049 173 K CA 1.755 57.944 56.287 -0.163 0.000 0.933 173 K CB -0.061 32.359 32.500 -0.133 0.000 0.714 173 K HN 0.392 nan 8.250 nan 0.000 0.438 174 N N -0.808 117.817 118.700 -0.124 0.000 2.142 174 N HA -0.086 4.654 4.740 -0.001 0.000 0.186 174 N C 1.387 176.829 175.510 -0.113 0.000 1.023 174 N CA 0.881 53.914 53.050 -0.028 0.000 0.852 174 N CB -0.007 38.568 38.487 0.148 0.000 0.998 174 N HN 0.246 nan 8.380 nan 0.000 0.424 175 G N 1.118 109.619 108.800 -0.498 0.000 3.448 175 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.261 175 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.261 175 G C 1.044 175.598 174.900 -0.576 0.000 1.173 175 G CA -0.342 44.186 45.100 -0.953 0.000 0.835 175 G HN 0.329 nan 8.290 nan 0.000 0.534 176 N N 1.836 120.343 118.700 -0.322 0.000 2.137 176 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 176 N C 2.137 177.566 175.510 -0.134 0.000 1.017 176 N CA 1.597 54.520 53.050 -0.211 0.000 0.859 176 N CB -0.621 37.784 38.487 -0.137 0.000 1.002 176 N HN 0.198 nan 8.380 nan 0.000 0.428 177 A N -0.019 122.745 122.820 -0.093 0.000 2.019 177 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 177 A C 2.277 179.840 177.584 -0.034 0.000 1.164 177 A CA 1.887 53.903 52.037 -0.035 0.000 0.644 177 A CB -0.786 18.214 19.000 -0.000 0.000 0.805 177 A HN 0.492 nan 8.150 nan 0.000 0.449 178 T N -0.441 114.071 114.554 -0.069 0.000 2.953 178 T HA 0.144 4.493 4.350 -0.001 0.000 0.247 178 T C 1.743 176.375 174.700 -0.113 0.000 1.029 178 T CA 0.985 63.048 62.100 -0.062 0.000 1.144 178 T CB -0.202 68.711 68.868 0.075 0.000 0.870 178 T HN 0.316 nan 8.240 nan 0.000 0.446 179 L N 0.606 121.743 121.223 -0.143 0.000 2.240 179 L HA 0.226 4.565 4.340 -0.001 0.000 0.211 179 L C 1.754 178.684 176.870 0.100 0.000 1.106 179 L CA 0.830 55.648 54.840 -0.037 0.000 0.793 179 L CB -0.232 41.688 42.059 -0.231 0.000 0.927 179 L HN 0.194 nan 8.230 nan 0.000 0.446 180 L N 0.079 121.315 121.223 0.022 0.000 2.628 180 L HA 0.135 4.475 4.340 -0.001 0.000 0.229 180 L C 1.178 178.126 176.870 0.130 0.000 1.137 180 L CA -0.228 54.663 54.840 0.084 0.000 0.909 180 L CB -0.316 41.745 42.059 0.004 0.000 1.137 180 L HN 0.292 nan 8.230 nan 0.000 0.470 181 R N -0.142 120.445 120.500 0.145 0.000 2.637 181 R HA 0.361 4.701 4.340 -0.001 0.000 0.269 181 R C -0.772 175.697 176.300 0.281 0.000 1.089 181 R CA -0.174 56.022 56.100 0.161 0.000 1.177 181 R CB 0.631 30.990 30.300 0.098 0.000 1.091 181 R HN -0.206 nan 8.270 nan 0.000 0.540 182 T N 1.400 116.098 114.554 0.241 0.000 2.840 182 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 182 T C -1.514 173.350 174.700 0.274 0.000 0.991 182 T CA -0.740 61.538 62.100 0.297 0.000 0.964 182 T CB 1.343 70.344 68.868 0.221 0.000 0.954 182 T HN 0.505 nan 8.240 nan 0.000 0.438 183 D N 2.200 122.807 120.400 0.345 0.000 2.381 183 D HA 0.370 5.009 4.640 -0.001 0.000 0.235 183 D C -0.177 176.262 176.300 0.232 0.000 1.068 183 D CA -0.313 53.840 54.000 0.255 0.000 0.832 183 D CB 1.561 42.513 40.800 0.252 0.000 1.101 183 D HN 0.310 nan 8.370 nan 0.000 0.515 184 S N 3.046 118.841 115.700 0.157 0.000 2.549 184 S HA 0.307 4.776 4.470 -0.001 0.000 0.279 184 S C -2.167 172.464 174.600 0.052 0.000 1.321 184 S CA -0.977 57.276 58.200 0.088 0.000 1.054 184 S CB 0.648 63.901 63.200 0.089 0.000 0.899 184 S HN 0.303 nan 8.310 nan 0.000 0.497 185 P HA 0.213 nan 4.420 nan 0.000 0.269 185 P C -0.797 176.547 177.300 0.073 0.000 1.209 185 P CA -0.255 62.878 63.100 0.055 0.000 0.776 185 P CB 0.401 32.020 31.700 -0.135 0.000 0.876 186 K N 1.379 121.860 120.400 0.136 0.000 2.244 186 K HA 0.731 5.050 4.320 -0.001 0.000 0.260 186 K C -0.555 176.152 176.600 0.177 0.000 0.951 186 K CA -0.708 55.653 56.287 0.124 0.000 0.826 186 K CB 2.116 34.686 32.500 0.117 0.000 1.108 186 K HN 0.471 nan 8.250 nan 0.000 0.433 187 A N 2.854 125.764 122.820 0.151 0.000 2.384 187 A HA 0.694 5.013 4.320 -0.001 0.000 0.312 187 A C -1.095 176.643 177.584 0.257 0.000 1.113 187 A CA -0.617 51.524 52.037 0.173 0.000 0.779 187 A CB 0.969 20.004 19.000 0.057 0.000 1.307 187 A HN 0.947 nan 8.150 nan 0.000 0.436 188 H N -1.439 117.742 119.070 0.185 0.000 3.014 188 H HA 0.682 5.237 4.556 -0.001 0.000 0.337 188 H C -2.258 173.259 175.328 0.316 0.000 1.320 188 H CA -0.849 55.314 56.048 0.192 0.000 1.128 188 H CB 0.832 30.679 29.762 0.141 0.000 1.862 188 H HN 0.492 nan 8.280 nan 0.000 0.536 189 V N 2.029 122.174 119.914 0.385 0.000 2.495 189 V HA 0.409 4.529 4.120 -0.001 0.000 0.298 189 V C 0.415 176.863 176.094 0.589 0.000 1.031 189 V CA -0.273 62.298 62.300 0.453 0.000 0.871 189 V CB 1.597 33.736 31.823 0.527 0.000 0.988 189 V HN 1.037 nan 8.190 nan 0.000 0.432 190 T N 0.516 115.336 114.554 0.444 0.000 2.950 190 T HA 0.609 4.959 4.350 -0.001 0.000 0.288 190 T C -0.760 173.842 174.700 -0.165 0.000 1.035 190 T CA -0.636 61.611 62.100 0.244 0.000 1.028 190 T CB 1.972 70.991 68.868 0.252 0.000 1.109 190 T HN 0.739 nan 8.240 nan 0.000 0.514 191 H N 0.588 119.189 119.070 -0.783 0.000 2.667 191 H HA 0.391 4.946 4.556 -0.001 0.000 0.353 191 H C -1.450 173.279 175.328 -0.997 0.000 1.072 191 H CA -0.543 54.888 56.048 -1.028 0.000 1.214 191 H CB 1.453 30.059 29.762 -1.928 0.000 1.600 191 H HN 0.769 nan 8.280 nan 0.000 0.527 192 H N 2.374 121.198 119.070 -0.410 0.000 2.856 192 H HA 0.153 4.708 4.556 -0.001 0.000 0.355 192 H C 0.036 175.202 175.328 -0.269 0.000 1.079 192 H CA -0.508 55.414 56.048 -0.209 0.000 1.240 192 H CB 2.045 31.703 29.762 -0.173 0.000 1.701 192 H HN 0.687 nan 8.280 nan 0.000 0.527 193 S N 3.498 119.196 115.700 -0.003 0.000 2.589 193 S HA 0.544 5.014 4.470 -0.001 0.000 0.265 193 S C 0.326 174.894 174.600 -0.055 0.000 1.342 193 S CA -0.494 57.683 58.200 -0.039 0.000 1.005 193 S CB 1.428 64.639 63.200 0.018 0.000 0.909 193 S HN 0.638 nan 8.310 nan 0.000 0.555 194 R N 0.231 120.690 120.500 -0.068 0.000 2.781 194 R HA 0.584 4.923 4.340 -0.001 0.000 0.269 194 R C -2.965 173.305 176.300 -0.049 0.000 1.025 194 R CA -1.955 54.105 56.100 -0.066 0.000 0.914 194 R CB 0.686 30.930 30.300 -0.094 0.000 1.236 194 R HN 0.446 nan 8.270 nan 0.000 0.465 195 P HA 0.138 nan 4.420 nan 0.000 0.274 195 P C -0.947 176.330 177.300 -0.038 0.000 1.256 195 P CA -0.218 62.862 63.100 -0.033 0.000 0.795 195 P CB 0.397 32.079 31.700 -0.029 0.000 1.038 196 E N -0.555 119.627 120.200 -0.030 0.000 2.868 196 E HA -0.216 4.133 4.350 -0.001 0.000 0.278 196 E C -0.700 175.880 176.600 -0.034 0.000 1.009 196 E CA 0.367 56.749 56.400 -0.030 0.000 0.856 196 E CB -1.867 27.813 29.700 -0.033 0.000 1.428 196 E HN 0.554 nan 8.360 nan 0.000 0.423 197 D N -0.336 120.045 120.400 -0.031 0.000 2.689 197 D HA -0.185 4.454 4.640 -0.001 0.000 0.237 197 D C -0.027 176.243 176.300 -0.051 0.000 1.148 197 D CA 1.625 55.607 54.000 -0.030 0.000 0.656 197 D CB -0.515 40.274 40.800 -0.018 0.000 1.050 197 D HN 0.412 nan 8.370 nan 0.000 0.426 198 K N -0.824 119.531 120.400 -0.075 0.000 2.395 198 K HA 0.767 5.087 4.320 -0.001 0.000 0.245 198 K C -0.336 176.164 176.600 -0.168 0.000 1.017 198 K CA -0.911 55.305 56.287 -0.118 0.000 0.852 198 K CB 2.778 35.207 32.500 -0.118 0.000 1.311 198 K HN -0.138 nan 8.250 nan 0.000 0.452 199 V N 0.769 120.529 119.914 -0.257 0.000 2.888 199 V HA 0.274 4.393 4.120 -0.001 0.000 0.309 199 V C -0.768 175.067 176.094 -0.432 0.000 1.114 199 V CA -0.865 61.200 62.300 -0.392 0.000 0.940 199 V CB 2.290 33.774 31.823 -0.566 0.000 1.021 199 V HN 0.776 nan 8.190 nan 0.000 0.426 200 T N 5.684 119.993 114.554 -0.408 0.000 2.771 200 T HA 0.597 4.946 4.350 -0.001 0.000 0.291 200 T C -0.334 174.095 174.700 -0.452 0.000 0.954 200 T CA -0.106 61.778 62.100 -0.359 0.000 1.045 200 T CB 0.305 69.051 68.868 -0.204 0.000 0.917 200 T HN 0.346 nan 8.240 nan 0.000 0.484 201 L N 4.024 124.953 121.223 -0.489 0.000 2.296 201 L HA 0.594 4.934 4.340 -0.001 0.000 0.286 201 L C 0.387 177.159 176.870 -0.163 0.000 1.023 201 L CA -0.768 53.829 54.840 -0.405 0.000 0.812 201 L CB 1.369 43.043 42.059 -0.642 0.000 1.223 201 L HN 0.409 nan 8.230 nan 0.000 0.421 202 R N 2.799 123.342 120.500 0.071 0.000 2.439 202 R HA 0.430 4.769 4.340 -0.001 0.000 0.310 202 R C -1.308 175.150 176.300 0.263 0.000 0.955 202 R CA -0.427 55.742 56.100 0.116 0.000 0.853 202 R CB 1.631 31.817 30.300 -0.190 0.000 1.171 202 R HN 0.717 nan 8.270 nan 0.000 0.449 203 c N 6.431 125.240 118.600 0.349 0.000 2.285 203 c HA 0.547 5.116 4.570 -0.001 0.000 0.335 203 c C -0.934 173.167 174.090 0.018 0.000 1.267 203 c CA -0.594 55.828 56.329 0.154 0.000 1.762 203 c CB -0.497 41.950 42.510 -0.104 0.000 2.365 203 c HN 0.897 nan 8.230 nan 0.000 0.527 204 W N 4.280 125.543 121.300 -0.061 0.000 2.520 204 W HA 0.620 5.280 4.660 -0.001 0.000 0.323 204 W C -0.043 176.485 176.519 0.014 0.000 1.062 204 W CA -0.393 56.931 57.345 -0.035 0.000 1.215 204 W CB 1.505 30.756 29.460 -0.348 0.000 1.340 204 W HN 0.914 nan 8.180 nan 0.000 0.516 205 A N 4.588 127.650 122.820 0.404 0.000 2.319 205 A HA 0.872 5.191 4.320 -0.001 0.000 0.310 205 A C -1.324 176.604 177.584 0.573 0.000 1.152 205 A CA -0.601 51.653 52.037 0.362 0.000 0.783 205 A CB 0.618 19.715 19.000 0.163 0.000 1.184 205 A HN 0.678 nan 8.150 nan 0.000 0.474 206 L N 1.254 122.756 121.223 0.466 0.000 2.323 206 L HA 0.758 5.097 4.340 -0.001 0.000 0.265 206 L C 1.178 178.224 176.870 0.294 0.000 1.012 206 L CA -0.396 54.658 54.840 0.357 0.000 0.820 206 L CB 1.936 44.148 42.059 0.254 0.000 1.334 206 L HN 1.235 nan 8.230 nan 0.000 0.427 207 G N 1.462 110.329 108.800 0.111 0.000 2.198 207 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 207 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 207 G C -0.342 174.635 174.900 0.128 0.000 1.025 207 G CA 0.600 45.744 45.100 0.074 0.000 0.769 207 G HN 0.572 nan 8.290 nan 0.000 0.507 208 F N -1.665 118.359 119.950 0.124 0.000 2.483 208 F HA 0.891 5.418 4.527 -0.001 0.000 0.329 208 F C -0.302 175.709 175.800 0.352 0.000 1.064 208 F CA -2.747 55.300 58.000 0.079 0.000 0.986 208 F CB 1.336 40.180 39.000 -0.260 0.000 1.218 208 F HN 0.158 nan 8.300 nan 0.000 0.484 209 Y N 2.041 122.629 120.300 0.481 0.000 2.424 209 Y HA 0.454 5.003 4.550 -0.001 0.000 0.323 209 Y C -2.911 173.302 175.900 0.521 0.000 1.174 209 Y CA -2.280 56.118 58.100 0.497 0.000 1.060 209 Y CB 2.218 40.879 38.460 0.336 0.000 1.314 209 Y HN 0.486 nan 8.280 nan 0.000 0.439 210 P HA 0.214 nan 4.420 nan 0.000 0.286 210 P C -0.069 177.155 177.300 -0.126 0.000 1.293 210 P CA 0.506 63.169 63.100 -0.728 0.000 0.770 210 P CB 0.756 32.130 31.700 -0.543 0.000 1.206 211 A N -0.823 121.722 122.820 -0.459 0.000 2.014 211 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 211 A C 0.926 178.487 177.584 -0.039 0.000 1.163 211 A CA 1.072 52.818 52.037 -0.485 0.000 0.652 211 A CB -1.367 16.889 19.000 -1.240 0.000 0.808 211 A HN 0.577 nan 8.150 nan 0.000 0.449 212 D N -0.581 119.752 120.400 -0.112 0.000 2.458 212 D HA 0.395 5.035 4.640 -0.001 0.000 0.243 212 D C -0.460 175.821 176.300 -0.031 0.000 1.146 212 D CA 0.641 54.590 54.000 -0.086 0.000 0.877 212 D CB 0.226 40.942 40.800 -0.140 0.000 1.176 212 D HN 0.287 nan 8.370 nan 0.000 0.461 213 I N 1.767 122.317 120.570 -0.033 0.000 2.908 213 I HA 0.297 4.467 4.170 -0.001 0.000 0.300 213 I C -1.335 174.757 176.117 -0.041 0.000 1.385 213 I CA -0.400 60.863 61.300 -0.062 0.000 1.004 213 I CB 2.232 40.041 38.000 -0.319 0.000 1.309 213 I HN 0.261 nan 8.210 nan 0.000 0.449 214 T N 6.491 121.051 114.554 0.011 0.000 2.841 214 T HA 0.578 4.927 4.350 -0.001 0.000 0.285 214 T C -0.864 173.904 174.700 0.113 0.000 0.991 214 T CA -0.410 61.720 62.100 0.050 0.000 0.966 214 T CB 1.246 70.130 68.868 0.028 0.000 0.962 214 T HN 0.266 nan 8.240 nan 0.000 0.438 215 L N 3.862 125.118 121.223 0.055 0.000 2.333 215 L HA 0.723 5.063 4.340 -0.001 0.000 0.280 215 L C 0.407 177.314 176.870 0.061 0.000 1.004 215 L CA -0.747 54.112 54.840 0.032 0.000 0.820 215 L CB 1.911 43.961 42.059 -0.015 0.000 1.247 215 L HN 0.776 nan 8.230 nan 0.000 0.416 216 T N -1.994 112.604 114.554 0.074 0.000 2.896 216 T HA 0.580 4.930 4.350 -0.001 0.000 0.297 216 T C -1.312 173.428 174.700 0.066 0.000 1.108 216 T CA -0.731 61.444 62.100 0.125 0.000 1.004 216 T CB 1.634 70.609 68.868 0.178 0.000 1.159 216 T HN 0.388 nan 8.240 nan 0.000 0.499 217 W N 0.683 122.100 121.300 0.194 0.000 2.606 217 W HA 0.626 5.286 4.660 -0.001 0.000 0.332 217 W C 0.070 176.730 176.519 0.235 0.000 1.052 217 W CA -0.554 56.928 57.345 0.228 0.000 1.223 217 W CB 2.054 31.629 29.460 0.193 0.000 1.383 217 W HN 0.673 nan 8.180 nan 0.000 0.524 218 Q N 2.387 122.514 119.800 0.545 0.000 2.413 218 Q HA 0.692 5.031 4.340 -0.001 0.000 0.276 218 Q C -1.718 174.439 176.000 0.261 0.000 1.099 218 Q CA -1.436 54.573 55.803 0.343 0.000 0.814 218 Q CB 3.057 31.975 28.738 0.301 0.000 1.379 218 Q HN 0.389 nan 8.270 nan 0.000 0.436 219 L N 2.289 123.570 121.223 0.096 0.000 2.438 219 L HA 0.438 4.778 4.340 -0.001 0.000 0.270 219 L C -0.904 175.949 176.870 -0.029 0.000 0.972 219 L CA -0.034 54.742 54.840 -0.106 0.000 0.831 219 L CB 1.533 43.437 42.059 -0.260 0.000 1.273 219 L HN 0.674 nan 8.230 nan 0.000 0.405 220 N N 3.981 122.674 118.700 -0.012 0.000 2.714 220 N HA -0.222 4.518 4.740 -0.001 0.000 0.250 220 N C 0.958 176.486 175.510 0.029 0.000 1.117 220 N CA 1.452 54.513 53.050 0.018 0.000 0.719 220 N CB -1.285 37.204 38.487 0.002 0.000 1.081 220 N HN 1.402 nan 8.380 nan 0.000 0.557 221 G N -0.509 108.318 108.800 0.046 0.000 2.199 221 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.254 221 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.254 221 G C -0.200 174.713 174.900 0.021 0.000 0.982 221 G CA 0.720 45.841 45.100 0.036 0.000 0.632 221 G HN 0.799 nan 8.290 nan 0.000 0.529 222 E N 0.926 121.145 120.200 0.032 0.000 2.204 222 E HA 0.631 4.980 4.350 -0.001 0.000 0.276 222 E C -0.266 176.371 176.600 0.061 0.000 0.974 222 E CA -0.945 55.474 56.400 0.031 0.000 0.815 222 E CB 1.539 31.255 29.700 0.027 0.000 1.119 222 E HN 0.462 nan 8.360 nan 0.000 0.393 223 E N 2.214 122.446 120.200 0.052 0.000 2.383 223 E HA 0.112 4.461 4.350 -0.001 0.000 0.264 223 E C -0.134 176.533 176.600 0.112 0.000 1.050 223 E CA -0.172 56.283 56.400 0.092 0.000 0.896 223 E CB 0.892 30.625 29.700 0.054 0.000 0.982 223 E HN 0.479 nan 8.360 nan 0.000 0.424 224 L N 3.570 124.895 121.223 0.170 0.000 3.047 224 L HA 0.248 4.588 4.340 -0.001 0.000 0.242 224 L C 1.307 178.260 176.870 0.138 0.000 1.315 224 L CA -0.136 54.799 54.840 0.157 0.000 1.042 224 L CB -0.048 42.137 42.059 0.211 0.000 1.420 224 L HN 0.652 nan 8.230 nan 0.000 0.517 225 I N -0.162 120.468 120.570 0.101 0.000 2.361 225 I HA -0.294 3.875 4.170 -0.001 0.000 0.251 225 I C 2.198 178.350 176.117 0.057 0.000 1.133 225 I CA 1.572 62.918 61.300 0.078 0.000 1.413 225 I CB 0.326 38.353 38.000 0.045 0.000 1.073 225 I HN 0.628 nan 8.210 nan 0.000 0.424 226 Q N 0.328 120.157 119.800 0.049 0.000 2.046 226 Q HA -0.228 4.111 4.340 -0.001 0.000 0.200 226 Q C 1.277 177.296 176.000 0.032 0.000 0.975 226 Q CA 2.067 57.889 55.803 0.033 0.000 0.836 226 Q CB -0.135 28.619 28.738 0.027 0.000 0.896 226 Q HN 0.554 nan 8.270 nan 0.000 0.428 227 D N -0.428 119.997 120.400 0.041 0.000 2.355 227 D HA 0.039 4.678 4.640 -0.001 0.000 0.218 227 D C 0.111 176.425 176.300 0.022 0.000 1.004 227 D CA 0.393 54.407 54.000 0.024 0.000 0.880 227 D CB 0.197 41.008 40.800 0.020 0.000 0.911 227 D HN 0.148 nan 8.370 nan 0.000 0.528 228 M N 0.902 120.536 119.600 0.058 0.000 2.242 228 M HA 0.136 4.615 4.480 -0.001 0.000 0.344 228 M C 0.251 176.587 176.300 0.061 0.000 1.140 228 M CA 0.170 55.521 55.300 0.084 0.000 1.160 228 M CB 1.252 33.944 32.600 0.153 0.000 1.491 228 M HN -0.096 nan 8.290 nan 0.000 0.459 229 E N 3.103 123.356 120.200 0.088 0.000 2.207 229 E HA 0.666 5.015 4.350 -0.001 0.000 0.270 229 E C -1.759 174.856 176.600 0.026 0.000 0.927 229 E CA -0.810 55.634 56.400 0.074 0.000 0.799 229 E CB 1.360 31.148 29.700 0.146 0.000 1.172 229 E HN 0.488 nan 8.360 nan 0.000 0.404 230 L N 0.794 121.888 121.223 -0.214 0.000 2.765 230 L HA 0.643 4.983 4.340 -0.001 0.000 0.263 230 L C -1.110 175.301 176.870 -0.766 0.000 1.068 230 L CA -1.130 53.371 54.840 -0.565 0.000 0.903 230 L CB 0.481 42.373 42.059 -0.279 0.000 1.512 230 L HN 0.259 nan 8.230 nan 0.000 0.404 231 V N -2.946 116.382 119.914 -0.977 0.000 2.815 231 V HA 0.690 4.810 4.120 -0.001 0.000 0.314 231 V C -0.051 175.831 176.094 -0.353 0.000 1.064 231 V CA -0.655 61.252 62.300 -0.655 0.000 0.952 231 V CB 1.440 32.808 31.823 -0.759 0.000 1.020 231 V HN 0.861 nan 8.190 nan 0.000 0.439 232 E N 1.189 121.268 120.200 -0.201 0.000 2.415 232 E HA 0.190 4.539 4.350 -0.001 0.000 0.262 232 E C -0.005 176.565 176.600 -0.049 0.000 1.038 232 E CA -0.083 56.255 56.400 -0.104 0.000 0.921 232 E CB 0.511 30.173 29.700 -0.064 0.000 0.950 232 E HN 0.811 nan 8.360 nan 0.000 0.438 233 T N 3.250 117.811 114.554 0.011 0.000 2.934 233 T HA 0.069 4.419 4.350 -0.001 0.000 0.306 233 T C 0.218 175.013 174.700 0.158 0.000 1.042 233 T CA 0.321 62.493 62.100 0.120 0.000 1.145 233 T CB 0.107 69.052 68.868 0.128 0.000 0.982 233 T HN 0.429 nan 8.240 nan 0.000 0.544 234 R N 2.719 123.366 120.500 0.245 0.000 2.725 234 R HA 0.563 4.902 4.340 -0.001 0.000 0.277 234 R C -3.322 173.128 176.300 0.250 0.000 0.987 234 R CA -2.421 53.817 56.100 0.230 0.000 0.901 234 R CB 1.431 31.810 30.300 0.131 0.000 1.207 234 R HN 0.282 nan 8.270 nan 0.000 0.463 235 P HA 0.116 nan 4.420 nan 0.000 0.275 235 P C -0.399 176.804 177.300 -0.161 0.000 1.228 235 P CA -0.307 62.645 63.100 -0.246 0.000 0.786 235 P CB 1.586 33.196 31.700 -0.151 0.000 0.927 236 A N 1.704 124.379 122.820 -0.243 0.000 2.503 236 A HA 0.539 4.858 4.320 -0.001 0.000 0.263 236 A C 1.350 178.871 177.584 -0.104 0.000 1.258 236 A CA 0.384 52.350 52.037 -0.119 0.000 0.936 236 A CB -0.746 18.194 19.000 -0.100 0.000 1.070 236 A HN 0.681 nan 8.150 nan 0.000 0.522 237 G N 0.684 109.409 108.800 -0.126 0.000 2.213 237 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.236 237 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.236 237 G C 0.236 175.085 174.900 -0.085 0.000 0.991 237 G CA 0.645 45.693 45.100 -0.086 0.000 0.629 237 G HN 0.895 nan 8.290 nan 0.000 0.517 238 D N -0.803 119.533 120.400 -0.106 0.000 2.599 238 D HA 0.449 5.088 4.640 -0.001 0.000 0.249 238 D C 1.487 177.727 176.300 -0.100 0.000 1.313 238 D CA 0.536 54.485 54.000 -0.085 0.000 0.815 238 D CB -0.273 40.489 40.800 -0.064 0.000 1.077 238 D HN 1.570 nan 8.370 nan 0.000 0.492 239 G N 0.268 108.980 108.800 -0.147 0.000 2.176 239 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 239 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 239 G C 0.447 175.249 174.900 -0.163 0.000 0.979 239 G CA 0.549 45.565 45.100 -0.140 0.000 0.641 239 G HN 0.859 nan 8.290 nan 0.000 0.530 240 T N -1.981 112.424 114.554 -0.249 0.000 2.938 240 T HA 0.840 5.189 4.350 -0.001 0.000 0.285 240 T C -0.270 174.059 174.700 -0.619 0.000 1.028 240 T CA -0.897 61.086 62.100 -0.194 0.000 1.005 240 T CB 2.358 71.186 68.868 -0.067 0.000 1.157 240 T HN 0.419 nan 8.240 nan 0.000 0.550 241 F N 0.201 119.930 119.950 -0.368 0.000 2.611 241 F HA 0.662 5.188 4.527 -0.001 0.000 0.324 241 F C 0.037 175.302 175.800 -0.892 0.000 1.061 241 F CA -0.884 56.785 58.000 -0.553 0.000 0.954 241 F CB 2.423 41.089 39.000 -0.557 0.000 1.301 241 F HN 0.911 nan 8.300 nan 0.000 0.482 242 Q N 0.791 120.469 119.800 -0.204 0.000 2.501 242 Q HA 0.721 5.061 4.340 -0.001 0.000 0.288 242 Q C -1.892 174.336 176.000 0.379 0.000 1.051 242 Q CA -1.196 54.684 55.803 0.128 0.000 0.788 242 Q CB 3.507 32.389 28.738 0.239 0.000 1.469 242 Q HN 0.627 nan 8.270 nan 0.000 0.416 243 K N 0.813 121.507 120.400 0.491 0.000 2.575 243 K HA 0.525 4.844 4.320 -0.001 0.000 0.279 243 K C -1.956 174.771 176.600 0.212 0.000 0.969 243 K CA -0.636 55.813 56.287 0.269 0.000 0.868 243 K CB 1.862 34.513 32.500 0.252 0.000 1.457 243 K HN 0.833 nan 8.250 nan 0.000 0.426 244 W N 0.731 121.952 121.300 -0.132 0.000 3.083 244 W HA 0.828 5.487 4.660 -0.001 0.000 0.333 244 W C -1.971 174.434 176.519 -0.190 0.000 1.217 244 W CA -1.053 56.075 57.345 -0.361 0.000 1.170 244 W CB 1.382 30.205 29.460 -1.060 0.000 1.437 244 W HN 0.693 nan 8.180 nan 0.000 0.557 245 A N 2.158 125.171 122.820 0.323 0.000 2.455 245 A HA 0.708 5.027 4.320 -0.001 0.000 0.300 245 A C -0.877 177.069 177.584 0.603 0.000 1.040 245 A CA -0.410 51.840 52.037 0.355 0.000 0.697 245 A CB 1.590 20.726 19.000 0.226 0.000 1.265 245 A HN 0.970 nan 8.150 nan 0.000 0.407 246 S N 0.384 116.385 115.700 0.501 0.000 2.599 246 S HA 0.900 5.370 4.470 -0.001 0.000 0.294 246 S C -0.448 174.111 174.600 -0.068 0.000 1.094 246 S CA -0.139 58.197 58.200 0.226 0.000 0.931 246 S CB 1.445 64.718 63.200 0.122 0.000 1.093 246 S HN 2.078 nan 8.310 nan 0.000 0.488 247 V N -1.242 118.398 119.914 -0.458 0.000 3.007 247 V HA 0.849 4.969 4.120 -0.001 0.000 0.311 247 V C -0.883 174.925 176.094 -0.476 0.000 1.120 247 V CA -0.929 61.079 62.300 -0.487 0.000 0.980 247 V CB 1.413 32.792 31.823 -0.739 0.000 1.033 247 V HN 0.809 nan 8.190 nan 0.000 0.429 248 V N 3.668 123.373 119.914 -0.348 0.000 2.370 248 V HA 0.734 4.853 4.120 -0.001 0.000 0.283 248 V C 0.180 176.052 176.094 -0.370 0.000 1.023 248 V CA -0.016 62.090 62.300 -0.324 0.000 0.857 248 V CB 1.307 33.009 31.823 -0.201 0.000 0.985 248 V HN 1.145 nan 8.190 nan 0.000 0.443 249 V N 3.749 123.391 119.914 -0.454 0.000 3.074 249 V HA 0.812 4.931 4.120 -0.001 0.000 0.314 249 V C -2.740 173.192 176.094 -0.270 0.000 1.117 249 V CA -2.692 59.316 62.300 -0.487 0.000 1.014 249 V CB 2.413 33.624 31.823 -1.020 0.000 1.057 249 V HN 0.639 nan 8.190 nan 0.000 0.438 250 P HA 0.237 nan 4.420 nan 0.000 0.275 250 P C -0.453 176.814 177.300 -0.055 0.000 1.227 250 P CA -0.255 62.800 63.100 -0.074 0.000 0.781 250 P CB 1.081 32.768 31.700 -0.022 0.000 0.906 251 L N 2.947 124.145 121.223 -0.043 0.000 2.540 251 L HA 0.281 4.620 4.340 -0.001 0.000 0.276 251 L C 1.424 178.321 176.870 0.045 0.000 1.212 251 L CA 2.083 56.922 54.840 -0.002 0.000 0.893 251 L CB -0.874 41.186 42.059 0.001 0.000 1.138 251 L HN 0.855 nan 8.230 nan 0.000 0.491 252 G N 3.201 112.057 108.800 0.094 0.000 2.213 252 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.236 252 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.236 252 G C 0.807 175.817 174.900 0.184 0.000 0.991 252 G CA 0.273 45.450 45.100 0.127 0.000 0.629 252 G HN 0.548 nan 8.290 nan 0.000 0.517 253 K N 0.355 120.865 120.400 0.184 0.000 2.455 253 K HA 0.319 4.639 4.320 -0.001 0.000 0.206 253 K C 1.453 178.338 176.600 0.476 0.000 1.027 253 K CA 0.315 56.775 56.287 0.289 0.000 1.113 253 K CB 0.720 33.290 32.500 0.117 0.000 0.850 253 K HN 0.459 nan 8.250 nan 0.000 0.503 254 E N 1.327 121.738 120.200 0.353 0.000 2.110 254 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 254 E C 1.755 178.647 176.600 0.488 0.000 0.988 254 E CA 1.305 57.914 56.400 0.349 0.000 0.804 254 E CB -0.092 29.787 29.700 0.298 0.000 0.745 254 E HN 0.417 nan 8.360 nan 0.000 0.458 255 Q N -0.273 119.773 119.800 0.409 0.000 2.508 255 Q HA -0.175 4.165 4.340 -0.001 0.000 0.214 255 Q C 0.833 176.899 176.000 0.109 0.000 0.979 255 Q CA 1.156 57.088 55.803 0.216 0.000 0.911 255 Q CB -0.267 28.494 28.738 0.037 0.000 0.969 255 Q HN 0.419 nan 8.270 nan 0.000 0.504 256 Y N -0.738 119.696 120.300 0.224 0.000 2.482 256 Y HA 0.176 4.726 4.550 -0.001 0.000 0.270 256 Y C -0.102 175.774 175.900 -0.041 0.000 1.152 256 Y CA -0.318 57.813 58.100 0.052 0.000 1.292 256 Y CB 0.350 38.776 38.460 -0.057 0.000 1.070 256 Y HN 0.044 nan 8.280 nan 0.000 0.528 257 Y N 0.315 120.805 120.300 0.316 0.000 2.342 257 Y HA 0.471 5.021 4.550 -0.001 0.000 0.334 257 Y C 0.480 176.659 175.900 0.465 0.000 1.067 257 Y CA -1.476 56.848 58.100 0.372 0.000 1.128 257 Y CB 1.272 39.895 38.460 0.271 0.000 1.200 257 Y HN -0.179 nan 8.280 nan 0.000 0.464 258 T N -0.761 114.121 114.554 0.547 0.000 2.861 258 T HA 0.444 4.793 4.350 -0.001 0.000 0.287 258 T C -0.860 173.764 174.700 -0.126 0.000 1.003 258 T CA -0.866 61.345 62.100 0.185 0.000 0.977 258 T CB 1.065 69.920 68.868 -0.021 0.000 0.996 258 T HN 0.789 nan 8.240 nan 0.000 0.448 259 c N 4.359 122.553 118.600 -0.676 0.000 2.350 259 c HA 0.581 5.150 4.570 -0.001 0.000 0.348 259 c C -0.268 173.388 174.090 -0.722 0.000 1.260 259 c CA -0.307 55.420 56.329 -1.004 0.000 1.966 259 c CB -0.835 40.943 42.510 -1.219 0.000 2.380 259 c HN 0.983 nan 8.230 nan 0.000 0.535 260 H N 3.943 122.813 119.070 -0.333 0.000 2.495 260 H HA 0.560 5.116 4.556 -0.001 0.000 0.348 260 H C -0.881 174.253 175.328 -0.323 0.000 1.113 260 H CA -0.363 55.501 56.048 -0.306 0.000 1.195 260 H CB 1.892 31.539 29.762 -0.192 0.000 1.521 260 H HN 0.517 nan 8.280 nan 0.000 0.509 261 V N 4.415 124.123 119.914 -0.343 0.000 2.444 261 V HA 0.233 4.352 4.120 -0.001 0.000 0.294 261 V C -1.078 174.812 176.094 -0.340 0.000 1.022 261 V CA -0.830 61.326 62.300 -0.240 0.000 0.850 261 V CB 0.970 32.684 31.823 -0.182 0.000 0.992 261 V HN 0.585 nan 8.190 nan 0.000 0.426 262 Y N 3.575 123.855 120.300 -0.034 0.000 2.341 262 Y HA 0.742 5.292 4.550 -0.001 0.000 0.338 262 Y C 0.078 175.980 175.900 0.003 0.000 0.965 262 Y CA -0.487 57.604 58.100 -0.015 0.000 1.108 262 Y CB 1.501 39.944 38.460 -0.029 0.000 1.180 262 Y HN 0.704 nan 8.280 nan 0.000 0.458 263 H N 1.680 120.763 119.070 0.022 0.000 3.064 263 H HA 0.148 4.704 4.556 -0.001 0.000 0.352 263 H C -0.047 175.282 175.328 0.001 0.000 1.260 263 H CA -0.486 55.539 56.048 -0.038 0.000 1.160 263 H CB 1.991 31.683 29.762 -0.117 0.000 1.879 263 H HN 0.847 nan 8.280 nan 0.000 0.544 264 Q N 1.620 121.129 119.800 -0.485 0.000 2.197 264 Q HA -0.099 4.240 4.340 -0.001 0.000 0.207 264 Q C 1.449 177.481 176.000 0.053 0.000 0.984 264 Q CA 1.695 57.371 55.803 -0.211 0.000 0.869 264 Q CB 0.048 28.613 28.738 -0.290 0.000 0.906 264 Q HN 0.675 nan 8.270 nan 0.000 0.426 265 G N -0.167 108.841 108.800 0.347 0.000 3.233 265 G HA2 0.257 4.217 3.960 -0.001 0.000 0.227 265 G HA3 0.257 4.217 3.960 -0.001 0.000 0.227 265 G C 0.132 175.142 174.900 0.182 0.000 1.175 265 G CA -0.214 45.062 45.100 0.294 0.000 0.781 265 G HN 0.066 nan 8.290 nan 0.000 0.542 266 L N 0.741 122.054 121.223 0.150 0.000 2.384 266 L HA 0.291 4.630 4.340 -0.001 0.000 0.261 266 L C -1.705 175.197 176.870 0.054 0.000 1.024 266 L CA -1.702 53.184 54.840 0.077 0.000 0.899 266 L CB 2.407 44.496 42.059 0.050 0.000 1.243 266 L HN -0.100 nan 8.230 nan 0.000 0.449 267 P HA -0.128 nan 4.420 nan 0.000 0.216 267 P C -0.230 177.087 177.300 0.028 0.000 1.150 267 P CA 1.311 64.432 63.100 0.035 0.000 0.843 267 P CB 0.355 32.073 31.700 0.031 0.000 0.787 268 E N -0.774 119.436 120.200 0.016 0.000 2.210 268 E HA 0.317 4.666 4.350 -0.001 0.000 0.266 268 E C -2.487 174.095 176.600 -0.029 0.000 0.883 268 E CA -2.644 53.758 56.400 0.004 0.000 0.761 268 E CB 1.159 30.859 29.700 0.001 0.000 1.156 268 E HN 0.004 nan 8.360 nan 0.000 0.412 269 P HA -0.022 nan 4.420 nan 0.000 0.268 269 P C -0.650 176.537 177.300 -0.188 0.000 1.208 269 P CA 0.125 63.097 63.100 -0.212 0.000 0.777 269 P CB 0.514 31.918 31.700 -0.493 0.000 0.875 270 L N 1.518 122.612 121.223 -0.216 0.000 2.371 270 L HA 0.362 4.701 4.340 -0.001 0.000 0.272 270 L C 0.595 177.318 176.870 -0.244 0.000 1.124 270 L CA 0.159 54.894 54.840 -0.175 0.000 0.816 270 L CB 0.565 42.540 42.059 -0.141 0.000 1.129 270 L HN 0.296 nan 8.230 nan 0.000 0.448 271 T N 3.877 118.298 114.554 -0.221 0.000 2.840 271 T HA 0.706 5.055 4.350 -0.001 0.000 0.287 271 T C -0.606 173.953 174.700 -0.234 0.000 0.991 271 T CA -0.420 61.476 62.100 -0.340 0.000 0.964 271 T CB 1.326 70.042 68.868 -0.252 0.000 0.954 271 T HN 0.140 nan 8.240 nan 0.000 0.438 272 L N 3.085 124.150 121.223 -0.264 0.000 2.327 272 L HA 0.810 5.149 4.340 -0.001 0.000 0.258 272 L C -0.110 176.722 176.870 -0.064 0.000 1.024 272 L CA -0.992 53.772 54.840 -0.128 0.000 0.825 272 L CB 1.993 43.997 42.059 -0.091 0.000 1.386 272 L HN 0.657 nan 8.230 nan 0.000 0.417 273 R N -0.296 120.238 120.500 0.056 0.000 2.739 273 R HA 0.415 4.754 4.340 -0.001 0.000 0.271 273 R C -1.000 175.462 176.300 0.270 0.000 1.010 273 R CA -0.863 55.362 56.100 0.208 0.000 0.897 273 R CB 1.358 31.759 30.300 0.168 0.000 1.236 273 R HN 0.714 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.433 121.300 0.222 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.457 57.345 0.187 0.000 1.226 274 W CB 0.000 29.594 29.460 0.224 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535