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 1n59_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 TLRWEP 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 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.639 174.900 -0.435 0.000 0.946 1 G CA 0.000 44.969 45.100 -0.218 0.000 0.502 2 P HA 0.545 nan 4.420 nan 0.000 0.279 2 P C -1.012 175.983 177.300 -0.509 0.000 1.282 2 P CA -0.162 62.752 63.100 -0.310 0.000 0.788 2 P CB 1.266 32.898 31.700 -0.113 0.000 1.139 3 H N -2.152 116.946 119.070 0.047 0.000 3.014 3 H HA 0.497 5.062 4.556 0.016 0.000 0.337 3 H C -0.460 174.918 175.328 0.084 0.000 1.320 3 H CA -0.404 55.682 56.048 0.062 0.000 1.128 3 H CB 1.659 31.449 29.762 0.048 0.000 1.862 3 H HN 0.583 nan 8.280 nan 0.000 0.536 4 S N 0.678 116.532 115.700 0.256 0.000 2.638 4 S HA 0.611 5.089 4.470 0.014 0.000 0.274 4 S C -1.677 173.034 174.600 0.185 0.000 1.157 4 S CA -0.891 57.437 58.200 0.212 0.000 0.826 4 S CB 2.425 65.766 63.200 0.235 0.000 1.139 4 S HN 0.365 nan 8.310 nan 0.000 0.474 5 L N 1.138 122.478 121.223 0.194 0.000 2.372 5 L HA 0.680 5.028 4.340 0.014 0.000 0.273 5 L C -0.876 176.104 176.870 0.184 0.000 0.989 5 L CA -0.322 54.617 54.840 0.165 0.000 0.841 5 L CB 1.248 43.449 42.059 0.238 0.000 1.225 5 L HN 0.848 nan 8.230 nan 0.000 0.414 6 R N 4.240 124.801 120.500 0.101 0.000 2.562 6 R HA 0.530 4.879 4.340 0.014 0.000 0.298 6 R C -1.645 174.531 176.300 -0.206 0.000 0.961 6 R CA -0.650 55.473 56.100 0.037 0.000 0.881 6 R CB 1.942 32.202 30.300 -0.067 0.000 1.159 6 R HN 0.471 nan 8.270 nan 0.000 0.450 7 Y N 2.080 122.378 120.300 -0.003 0.000 2.328 7 Y HA 0.352 4.911 4.550 0.015 0.000 0.337 7 Y C -0.605 175.185 175.900 -0.184 0.000 0.966 7 Y CA -0.603 57.511 58.100 0.023 0.000 1.136 7 Y CB 1.080 39.614 38.460 0.123 0.000 1.170 7 Y HN 0.424 nan 8.280 nan 0.000 0.470 8 F N 4.015 124.138 119.950 0.288 0.000 2.361 8 F HA 0.493 5.027 4.527 0.013 0.000 0.364 8 F C -0.043 175.807 175.800 0.084 0.000 1.120 8 F CA -1.077 57.026 58.000 0.172 0.000 1.102 8 F CB 0.884 39.979 39.000 0.159 0.000 1.183 8 F HN 0.197 nan 8.300 nan 0.000 0.476 9 V N 0.479 120.480 119.914 0.145 0.000 2.628 9 V HA 0.872 5.000 4.120 0.014 0.000 0.306 9 V C -0.393 175.590 176.094 -0.185 0.000 1.045 9 V CA -0.228 62.037 62.300 -0.059 0.000 0.905 9 V CB 1.689 33.510 31.823 -0.005 0.000 0.997 9 V HN 0.643 nan 8.190 nan 0.000 0.436 10 T N 3.690 118.056 114.554 -0.313 0.000 2.912 10 T HA 0.854 5.212 4.350 0.014 0.000 0.299 10 T C -0.432 174.135 174.700 -0.221 0.000 1.052 10 T CA -0.036 61.930 62.100 -0.223 0.000 0.996 10 T CB 1.653 70.451 68.868 -0.118 0.000 1.070 10 T HN 1.467 nan 8.240 nan 0.000 0.465 11 A N 2.009 124.767 122.820 -0.103 0.000 2.374 11 A HA 0.856 5.185 4.320 0.014 0.000 0.305 11 A C -0.683 176.951 177.584 0.083 0.000 1.053 11 A CA -0.842 51.242 52.037 0.078 0.000 0.726 11 A CB 1.218 20.303 19.000 0.142 0.000 1.229 11 A HN 1.196 nan 8.150 nan 0.000 0.431 12 V N 1.058 121.032 119.914 0.100 0.000 2.524 12 V HA 0.758 4.887 4.120 0.014 0.000 0.297 12 V C -0.030 176.116 176.094 0.088 0.000 1.035 12 V CA -0.107 62.242 62.300 0.082 0.000 0.867 12 V CB 0.756 32.599 31.823 0.034 0.000 1.004 12 V HN 1.361 nan 8.190 nan 0.000 0.426 13 S N 4.896 120.660 115.700 0.107 0.000 2.585 13 S HA 0.659 5.137 4.470 0.014 0.000 0.273 13 S C 0.223 174.852 174.600 0.048 0.000 1.339 13 S CA -0.465 57.793 58.200 0.097 0.000 1.028 13 S CB 0.729 64.013 63.200 0.141 0.000 0.906 13 S HN 1.367 nan 8.310 nan 0.000 0.528 14 R N -0.075 120.447 120.500 0.038 0.000 2.818 14 R HA 0.366 4.715 4.340 0.014 0.000 0.258 14 R C -3.469 172.840 176.300 0.015 0.000 1.797 14 R CA -1.572 54.536 56.100 0.013 0.000 1.532 14 R CB -0.077 30.229 30.300 0.010 0.000 1.413 14 R HN 0.341 nan 8.270 nan 0.000 0.622 15 P HA 0.026 nan 4.420 nan 0.000 0.262 15 P C 0.937 178.243 177.300 0.010 0.000 1.182 15 P CA 1.769 64.881 63.100 0.019 0.000 0.761 15 P CB 0.920 32.632 31.700 0.020 0.000 0.795 16 G N 2.426 111.234 108.800 0.013 0.000 2.234 16 G HA2 -0.277 3.691 3.960 0.014 0.000 0.260 16 G HA3 -0.277 3.691 3.960 0.014 0.000 0.260 16 G C 0.544 175.448 174.900 0.007 0.000 0.987 16 G CA 0.123 45.228 45.100 0.009 0.000 0.625 16 G HN 0.512 nan 8.290 nan 0.000 0.532 17 L N 0.542 121.770 121.223 0.009 0.000 2.808 17 L HA 0.548 4.896 4.340 0.014 0.000 0.246 17 L C 1.423 178.300 176.870 0.012 0.000 1.153 17 L CA 0.430 55.275 54.840 0.007 0.000 0.956 17 L CB 0.187 42.248 42.059 0.003 0.000 1.270 17 L HN 1.104 nan 8.230 nan 0.000 0.528 18 G N 0.129 108.939 108.800 0.017 0.000 2.466 18 G HA2 -0.139 3.830 3.960 0.014 0.000 0.316 18 G HA3 -0.139 3.830 3.960 0.014 0.000 0.316 18 G C -0.777 174.142 174.900 0.032 0.000 1.270 18 G CA -0.967 44.146 45.100 0.022 0.000 0.982 18 G HN -0.008 nan 8.290 nan 0.000 0.506 19 E N 0.977 121.199 120.200 0.037 0.000 2.415 19 E HA 0.309 4.667 4.350 0.014 0.000 0.262 19 E C -1.835 174.803 176.600 0.064 0.000 1.038 19 E CA -0.894 55.536 56.400 0.050 0.000 0.921 19 E CB 0.016 29.747 29.700 0.052 0.000 0.950 19 E HN 0.271 nan 8.360 nan 0.000 0.438 20 P HA -0.051 nan 4.420 nan 0.000 0.270 20 P C -0.227 177.144 177.300 0.118 0.000 1.216 20 P CA 0.365 63.528 63.100 0.104 0.000 0.788 20 P CB 0.443 32.225 31.700 0.137 0.000 0.883 21 R N 1.782 122.350 120.500 0.113 0.000 2.295 21 R HA 0.362 4.710 4.340 0.014 0.000 0.324 21 R C -1.466 174.938 176.300 0.174 0.000 0.968 21 R CA -0.565 55.600 56.100 0.109 0.000 0.837 21 R CB 0.173 30.499 30.300 0.044 0.000 1.133 21 R HN 0.444 nan 8.270 nan 0.000 0.450 22 Y N 4.865 125.216 120.300 0.084 0.000 2.377 22 Y HA 0.509 5.068 4.550 0.015 0.000 0.339 22 Y C -0.911 175.073 175.900 0.140 0.000 1.011 22 Y CA -0.783 57.397 58.100 0.133 0.000 1.093 22 Y CB 1.641 40.238 38.460 0.228 0.000 1.201 22 Y HN 0.637 nan 8.280 nan 0.000 0.455 23 M N 4.348 123.606 119.600 -0.570 0.000 2.470 23 M HA 0.425 4.913 4.480 0.014 0.000 0.285 23 M C -1.938 174.089 176.300 -0.455 0.000 1.213 23 M CA -0.403 54.706 55.300 -0.318 0.000 0.901 23 M CB 2.466 34.958 32.600 -0.180 0.000 1.718 23 M HN 0.747 nan 8.290 nan 0.000 0.469 24 E N 1.828 121.936 120.200 -0.152 0.000 2.292 24 E HA 0.664 5.023 4.350 0.014 0.000 0.272 24 E C -1.803 174.801 176.600 0.007 0.000 0.881 24 E CA -0.796 55.593 56.400 -0.019 0.000 0.754 24 E CB 3.236 33.013 29.700 0.130 0.000 1.201 24 E HN 0.409 nan 8.360 nan 0.000 0.425 25 V N 1.429 121.416 119.914 0.122 0.000 2.733 25 V HA 0.652 4.781 4.120 0.014 0.000 0.306 25 V C -0.068 176.086 176.094 0.101 0.000 1.084 25 V CA -0.696 61.627 62.300 0.037 0.000 0.905 25 V CB 2.106 33.977 31.823 0.081 0.000 1.010 25 V HN 0.757 nan 8.190 nan 0.000 0.424 26 G N 2.698 111.410 108.800 -0.147 0.000 2.481 26 G HA2 0.756 4.725 3.960 0.014 0.000 0.315 26 G HA3 0.756 4.725 3.960 0.014 0.000 0.315 26 G C -2.013 172.914 174.900 0.046 0.000 1.231 26 G CA -0.475 44.511 45.100 -0.189 0.000 0.968 26 G HN 0.461 nan 8.290 nan 0.000 0.482 27 Y N -0.330 120.163 120.300 0.321 0.000 2.524 27 Y HA 0.482 5.039 4.550 0.012 0.000 0.347 27 Y C -0.284 175.661 175.900 0.075 0.000 1.005 27 Y CA -0.851 57.455 58.100 0.343 0.000 1.025 27 Y CB 2.990 41.623 38.460 0.288 0.000 1.275 27 Y HN 0.348 nan 8.280 nan 0.000 0.460 28 V N 3.242 123.234 119.914 0.129 0.000 2.284 28 V HA 0.242 4.370 4.120 0.014 0.000 0.274 28 V C -0.987 175.206 176.094 0.164 0.000 1.023 28 V CA -0.938 61.360 62.300 -0.003 0.000 0.808 28 V CB 0.552 32.266 31.823 -0.182 0.000 1.035 28 V HN 0.887 nan 8.190 nan 0.000 0.445 29 D N 4.612 125.129 120.400 0.195 0.000 3.133 29 D HA -0.163 4.486 4.640 0.014 0.000 0.239 29 D C 0.653 177.098 176.300 0.242 0.000 1.136 29 D CA 1.255 55.382 54.000 0.212 0.000 0.898 29 D CB -0.543 40.398 40.800 0.234 0.000 0.959 29 D HN 0.917 nan 8.370 nan 0.000 0.415 30 D N -2.422 118.090 120.400 0.187 0.000 2.792 30 D HA -0.187 4.461 4.640 0.014 0.000 0.192 30 D C 0.434 176.963 176.300 0.382 0.000 1.007 30 D CA 1.951 56.058 54.000 0.178 0.000 1.020 30 D CB -1.373 39.435 40.800 0.014 0.000 1.089 30 D HN 0.614 nan 8.370 nan 0.000 0.438 31 T N -1.356 113.493 114.554 0.490 0.000 2.809 31 T HA 0.479 4.838 4.350 0.014 0.000 0.284 31 T C -0.199 174.844 174.700 0.571 0.000 0.992 31 T CA -0.777 61.629 62.100 0.510 0.000 0.957 31 T CB 2.751 71.919 68.868 0.500 0.000 0.942 31 T HN 0.175 nan 8.240 nan 0.000 0.439 32 E N 3.004 123.442 120.200 0.397 0.000 2.415 32 E HA 0.182 4.540 4.350 0.014 0.000 0.263 32 E C -0.273 176.422 176.600 0.158 0.000 0.995 32 E CA -0.441 55.908 56.400 -0.083 0.000 0.915 32 E CB 0.251 29.816 29.700 -0.225 0.000 0.951 32 E HN 0.774 nan 8.360 nan 0.000 0.449 33 F N 3.712 123.561 119.950 -0.169 0.000 2.834 33 F HA 0.256 4.787 4.527 0.008 0.000 0.332 33 F C -0.678 175.006 175.800 -0.193 0.000 1.056 33 F CA -0.082 57.792 58.000 -0.210 0.000 1.178 33 F CB 0.178 39.006 39.000 -0.287 0.000 1.037 33 F HN 0.175 nan 8.300 nan 0.000 0.580 34 V N 0.202 119.617 119.914 -0.832 0.000 3.120 34 V HA 0.848 4.976 4.120 0.014 0.000 0.303 34 V C -0.892 174.959 176.094 -0.405 0.000 1.238 34 V CA -0.947 61.003 62.300 -0.584 0.000 1.008 34 V CB 1.906 33.315 31.823 -0.691 0.000 1.064 34 V HN 0.731 nan 8.190 nan 0.000 0.434 35 R N 2.205 122.485 120.500 -0.366 0.000 2.690 35 R HA 0.783 5.131 4.340 0.014 0.000 0.269 35 R C -2.662 173.374 176.300 -0.441 0.000 1.037 35 R CA -0.652 55.217 56.100 -0.386 0.000 0.877 35 R CB 2.026 32.175 30.300 -0.253 0.000 1.255 35 R HN 1.089 nan 8.270 nan 0.000 0.467 36 F N 1.712 121.359 119.950 -0.505 0.000 2.596 36 F HA 0.471 5.006 4.527 0.013 0.000 0.311 36 F C -1.780 173.918 175.800 -0.171 0.000 1.116 36 F CA -0.563 57.232 58.000 -0.341 0.000 0.957 36 F CB 2.337 41.140 39.000 -0.329 0.000 1.250 36 F HN 0.660 nan 8.300 nan 0.000 0.444 37 D N 2.841 122.846 120.400 -0.659 0.000 2.686 37 D HA 0.162 4.810 4.640 0.014 0.000 0.249 37 D C 0.451 176.419 176.300 -0.554 0.000 1.260 37 D CA -0.009 53.736 54.000 -0.425 0.000 0.910 37 D CB 2.149 42.782 40.800 -0.279 0.000 1.323 37 D HN 0.578 nan 8.370 nan 0.000 0.561 38 S N 2.379 117.920 115.700 -0.264 0.000 2.493 38 S HA -0.145 4.333 4.470 0.014 0.000 0.243 38 S C 0.755 175.282 174.600 -0.122 0.000 0.991 38 S CA 0.747 58.865 58.200 -0.136 0.000 0.957 38 S CB 0.117 63.394 63.200 0.128 0.000 0.756 38 S HN 0.355 nan 8.310 nan 0.000 0.521 39 D N 1.529 121.847 120.400 -0.136 0.000 2.340 39 D HA 0.504 5.152 4.640 0.014 0.000 0.217 39 D C 0.901 177.129 176.300 -0.119 0.000 1.081 39 D CA 0.246 54.188 54.000 -0.096 0.000 0.842 39 D CB 0.407 41.164 40.800 -0.072 0.000 0.934 39 D HN 0.570 nan 8.370 nan 0.000 0.511 40 A N 0.387 123.099 122.820 -0.179 0.000 2.325 40 A HA 0.110 4.438 4.320 0.014 0.000 0.260 40 A C 1.441 178.959 177.584 -0.110 0.000 1.133 40 A CA -0.077 51.866 52.037 -0.157 0.000 0.801 40 A CB 0.527 19.402 19.000 -0.209 0.000 1.092 40 A HN 0.043 nan 8.150 nan 0.000 0.504 41 E N -0.299 119.849 120.200 -0.087 0.000 2.016 41 E HA -0.123 4.235 4.350 0.014 0.000 0.190 41 E C 0.614 177.184 176.600 -0.050 0.000 0.985 41 E CA 1.140 57.505 56.400 -0.058 0.000 0.802 41 E CB -0.013 29.658 29.700 -0.048 0.000 0.762 41 E HN 0.707 nan 8.360 nan 0.000 0.448 42 N N 1.452 120.120 118.700 -0.054 0.000 2.546 42 N HA 0.158 4.906 4.740 0.014 0.000 0.238 42 N C -2.735 172.746 175.510 -0.049 0.000 0.984 42 N CA -1.911 51.121 53.050 -0.029 0.000 0.935 42 N CB 1.052 39.530 38.487 -0.014 0.000 1.122 42 N HN -0.215 nan 8.380 nan 0.000 0.510 43 P HA 0.042 nan 4.420 nan 0.000 0.263 43 P C -1.231 176.176 177.300 0.179 0.000 1.247 43 P CA 0.248 63.251 63.100 -0.161 0.000 0.876 43 P CB 0.131 31.765 31.700 -0.110 0.000 0.928 44 R N 2.229 122.822 120.500 0.154 0.000 2.621 44 R HA 0.442 4.790 4.340 0.014 0.000 0.284 44 R C -1.227 175.351 176.300 0.464 0.000 0.998 44 R CA -0.965 55.358 56.100 0.372 0.000 0.895 44 R CB 0.595 30.991 30.300 0.161 0.000 1.195 44 R HN 0.070 nan 8.270 nan 0.000 0.450 45 Y N 2.085 122.671 120.300 0.477 0.000 2.597 45 Y HA 0.056 4.615 4.550 0.014 0.000 0.336 45 Y C 0.137 176.142 175.900 0.175 0.000 1.216 45 Y CA 1.308 59.666 58.100 0.431 0.000 1.463 45 Y CB 0.809 39.516 38.460 0.412 0.000 1.303 45 Y HN 0.784 nan 8.280 nan 0.000 0.576 46 E N 5.224 125.441 120.200 0.028 0.000 2.433 46 E HA 0.520 4.878 4.350 0.014 0.000 0.278 46 E C -3.168 173.230 176.600 -0.336 0.000 0.976 46 E CA -2.588 53.581 56.400 -0.385 0.000 0.793 46 E CB 2.370 31.890 29.700 -0.301 0.000 1.311 46 E HN 0.163 nan 8.360 nan 0.000 0.460 47 P HA 0.204 nan 4.420 nan 0.000 0.277 47 P C -0.433 176.753 177.300 -0.190 0.000 1.240 47 P CA -0.561 62.411 63.100 -0.214 0.000 0.798 47 P CB 0.899 32.459 31.700 -0.233 0.000 0.979 48 R N 0.212 120.613 120.500 -0.165 0.000 2.590 48 R HA 0.570 4.918 4.340 0.014 0.000 0.410 48 R C -0.120 176.139 176.300 -0.068 0.000 1.010 48 R CA -0.298 55.730 56.100 -0.121 0.000 1.155 48 R CB 0.617 30.838 30.300 -0.132 0.000 1.455 48 R HN 0.593 nan 8.270 nan 0.000 0.567 49 A N 0.069 122.805 122.820 -0.139 0.000 2.547 49 A HA 0.503 4.832 4.320 0.014 0.000 0.297 49 A C 0.436 177.923 177.584 -0.162 0.000 1.056 49 A CA -0.659 51.304 52.037 -0.122 0.000 0.688 49 A CB 1.535 20.338 19.000 -0.328 0.000 1.282 49 A HN 0.045 nan 8.150 nan 0.000 0.400 50 R N 1.089 121.628 120.500 0.065 0.000 2.070 50 R HA -0.144 4.204 4.340 0.014 0.000 0.233 50 R C 1.914 178.296 176.300 0.136 0.000 1.137 50 R CA 2.352 58.514 56.100 0.104 0.000 0.945 50 R CB -0.265 30.137 30.300 0.171 0.000 0.845 50 R HN 0.962 nan 8.270 nan 0.000 0.430 51 W N -0.087 121.284 121.300 0.119 0.000 2.316 51 W HA -0.195 4.465 4.660 -0.001 0.000 0.279 51 W C 0.917 177.543 176.519 0.180 0.000 1.208 51 W CA 0.678 58.102 57.345 0.132 0.000 1.182 51 W CB -0.761 28.773 29.460 0.124 0.000 1.134 51 W HN 0.067 nan 8.180 nan 0.000 0.560 52 M N 1.201 120.671 119.600 -0.216 0.000 2.618 52 M HA 0.010 4.498 4.480 0.014 0.000 0.240 52 M C 1.300 177.720 176.300 0.199 0.000 1.123 52 M CA 0.605 55.867 55.300 -0.064 0.000 1.060 52 M CB -1.009 31.509 32.600 -0.138 0.000 1.535 52 M HN 0.177 nan 8.290 nan 0.000 0.507 53 E N -0.246 120.039 120.200 0.142 0.000 2.478 53 E HA -0.057 4.301 4.350 0.014 0.000 0.194 53 E C 1.155 177.866 176.600 0.185 0.000 1.045 53 E CA 0.135 56.632 56.400 0.160 0.000 0.868 53 E CB 0.077 29.827 29.700 0.083 0.000 0.885 53 E HN 0.578 nan 8.360 nan 0.000 0.505 54 Q N 0.819 120.725 119.800 0.177 0.000 2.515 54 Q HA -0.017 4.331 4.340 0.014 0.000 0.214 54 Q C -0.194 175.882 176.000 0.126 0.000 0.971 54 Q CA 0.546 56.440 55.803 0.152 0.000 0.952 54 Q CB 0.246 29.087 28.738 0.171 0.000 0.999 54 Q HN 0.139 nan 8.270 nan 0.000 0.524 55 E N 0.340 120.630 120.200 0.149 0.000 2.166 55 E HA 0.293 4.652 4.350 0.014 0.000 0.275 55 E C -0.018 176.692 176.600 0.184 0.000 0.941 55 E CA -0.346 56.078 56.400 0.040 0.000 0.784 55 E CB 1.551 31.008 29.700 -0.405 0.000 1.115 55 E HN 0.188 nan 8.360 nan 0.000 0.399 56 G N 2.773 111.657 108.800 0.141 0.000 2.690 56 G HA2 0.072 4.040 3.960 0.014 0.000 0.239 56 G HA3 0.072 4.040 3.960 0.014 0.000 0.239 56 G C -1.576 173.484 174.900 0.267 0.000 1.233 56 G CA -0.818 44.392 45.100 0.183 0.000 0.847 56 G HN 0.299 nan 8.290 nan 0.000 0.588 57 P HA -0.075 nan 4.420 nan 0.000 0.221 57 P C 1.415 178.865 177.300 0.249 0.000 1.145 57 P CA 1.232 64.496 63.100 0.273 0.000 0.795 57 P CB 0.311 32.114 31.700 0.172 0.000 0.775 58 E N -1.130 119.182 120.200 0.187 0.000 2.015 58 E HA -0.243 4.115 4.350 0.014 0.000 0.191 58 E C 1.972 178.647 176.600 0.124 0.000 0.991 58 E CA 0.818 57.300 56.400 0.137 0.000 0.802 58 E CB -0.742 29.025 29.700 0.111 0.000 0.759 58 E HN 0.123 nan 8.360 nan 0.000 0.447 59 Y N 0.069 120.334 120.300 -0.058 0.000 2.096 59 Y HA -0.295 4.264 4.550 0.015 0.000 0.278 59 Y C 1.611 177.326 175.900 -0.308 0.000 1.192 59 Y CA 2.401 60.355 58.100 -0.244 0.000 1.143 59 Y CB -0.674 37.545 38.460 -0.401 0.000 0.963 59 Y HN 0.213 nan 8.280 nan 0.000 0.505 60 W N 0.115 121.594 121.300 0.299 0.000 2.611 60 W HA -0.054 4.615 4.660 0.015 0.000 0.251 60 W C 2.207 178.737 176.519 0.018 0.000 1.265 60 W CA 0.820 58.269 57.345 0.175 0.000 1.295 60 W CB -0.013 29.577 29.460 0.217 0.000 1.129 60 W HN 0.165 nan 8.180 nan 0.000 0.630 61 E N 0.342 120.627 120.200 0.142 0.000 2.201 61 E HA -0.012 4.346 4.350 0.014 0.000 0.193 61 E C 2.039 178.600 176.600 -0.065 0.000 0.957 61 E CA 0.826 57.266 56.400 0.067 0.000 0.858 61 E CB -0.050 29.692 29.700 0.069 0.000 0.816 61 E HN 0.077 nan 8.360 nan 0.000 0.475 62 R N 0.527 120.934 120.500 -0.154 0.000 2.096 62 R HA -0.074 4.275 4.340 0.014 0.000 0.235 62 R C 1.909 177.983 176.300 -0.375 0.000 1.127 62 R CA 1.317 57.273 56.100 -0.242 0.000 0.968 62 R CB -0.128 30.003 30.300 -0.282 0.000 0.861 62 R HN 0.159 nan 8.270 nan 0.000 0.440 63 E N 0.207 120.086 120.200 -0.535 0.000 2.028 63 E HA -0.085 4.273 4.350 0.014 0.000 0.190 63 E C 2.084 178.363 176.600 -0.534 0.000 0.984 63 E CA 1.342 57.275 56.400 -0.778 0.000 0.800 63 E CB -0.571 28.419 29.700 -1.182 0.000 0.758 63 E HN 0.184 nan 8.360 nan 0.000 0.448 64 T N 2.182 116.618 114.554 -0.197 0.000 2.822 64 T HA -0.160 4.199 4.350 0.014 0.000 0.270 64 T C 1.719 176.321 174.700 -0.164 0.000 1.064 64 T CA 1.224 63.300 62.100 -0.040 0.000 1.131 64 T CB 0.011 68.960 68.868 0.135 0.000 0.858 64 T HN 0.078 nan 8.240 nan 0.000 0.483 65 Q N 0.995 120.694 119.800 -0.168 0.000 2.061 65 Q HA 0.027 4.375 4.340 0.014 0.000 0.195 65 Q C 2.362 178.237 176.000 -0.209 0.000 0.967 65 Q CA 1.019 56.730 55.803 -0.152 0.000 0.829 65 Q CB -0.403 28.269 28.738 -0.110 0.000 0.900 65 Q HN 0.681 nan 8.270 nan 0.000 0.450 66 K N 0.237 120.483 120.400 -0.257 0.000 2.519 66 K HA 0.065 4.393 4.320 0.014 0.000 0.196 66 K C 1.661 178.098 176.600 -0.271 0.000 1.041 66 K CA 1.048 57.179 56.287 -0.260 0.000 0.954 66 K CB 0.008 32.335 32.500 -0.288 0.000 0.774 66 K HN 0.040 nan 8.250 nan 0.000 0.480 67 A N 2.255 124.882 122.820 -0.320 0.000 1.878 67 A HA -0.013 4.316 4.320 0.014 0.000 0.213 67 A C 1.832 179.209 177.584 -0.345 0.000 1.192 67 A CA 0.736 52.577 52.037 -0.327 0.000 0.619 67 A CB -0.139 18.503 19.000 -0.596 0.000 0.837 67 A HN 0.274 nan 8.150 nan 0.000 0.446 68 K N -0.213 119.992 120.400 -0.325 0.000 2.283 68 K HA -0.064 4.264 4.320 0.014 0.000 0.202 68 K C 1.962 178.459 176.600 -0.173 0.000 1.048 68 K CA 0.846 57.031 56.287 -0.171 0.000 0.948 68 K CB -0.253 32.204 32.500 -0.072 0.000 0.742 68 K HN 0.464 nan 8.250 nan 0.000 0.458 69 G N 1.888 110.571 108.800 -0.195 0.000 2.414 69 G HA2 -0.235 3.734 3.960 0.014 0.000 0.215 69 G HA3 -0.235 3.734 3.960 0.014 0.000 0.215 69 G C 1.318 176.071 174.900 -0.246 0.000 1.188 69 G CA 0.440 45.427 45.100 -0.188 0.000 0.783 69 G HN 0.198 nan 8.290 nan 0.000 0.537 70 N N 0.725 119.251 118.700 -0.290 0.000 2.149 70 N HA -0.122 4.626 4.740 0.014 0.000 0.188 70 N C 2.053 177.243 175.510 -0.532 0.000 1.019 70 N CA 1.326 54.154 53.050 -0.371 0.000 0.857 70 N CB -0.359 38.023 38.487 -0.175 0.000 0.997 70 N HN 0.648 nan 8.380 nan 0.000 0.426 71 E N 0.821 120.619 120.200 -0.670 0.000 2.070 71 E HA -0.235 4.123 4.350 0.014 0.000 0.197 71 E C 1.491 177.947 176.600 -0.241 0.000 1.004 71 E CA 1.195 57.208 56.400 -0.645 0.000 0.805 71 E CB 0.155 29.683 29.700 -0.287 0.000 0.744 71 E HN 0.226 nan 8.360 nan 0.000 0.451 72 Q N 0.257 119.947 119.800 -0.182 0.000 2.079 72 Q HA -0.119 4.230 4.340 0.014 0.000 0.200 72 Q C 2.302 178.234 176.000 -0.113 0.000 0.974 72 Q CA 1.447 57.187 55.803 -0.105 0.000 0.840 72 Q CB -0.690 27.991 28.738 -0.095 0.000 0.898 72 Q HN 0.232 nan 8.270 nan 0.000 0.430 73 S N -0.085 115.496 115.700 -0.198 0.000 2.356 73 S HA -0.112 4.367 4.470 0.014 0.000 0.223 73 S C 1.696 176.174 174.600 -0.203 0.000 1.032 73 S CA 0.874 58.929 58.200 -0.241 0.000 1.005 73 S CB -0.171 62.802 63.200 -0.378 0.000 0.867 73 S HN 0.268 nan 8.310 nan 0.000 0.449 74 F N 1.820 121.744 119.950 -0.043 0.000 2.325 74 F HA 0.242 4.777 4.527 0.014 0.000 0.299 74 F C 2.530 178.351 175.800 0.035 0.000 1.090 74 F CA 0.729 58.759 58.000 0.050 0.000 1.392 74 F CB -0.444 38.648 39.000 0.153 0.000 1.053 74 F HN 0.186 nan 8.300 nan 0.000 0.521 75 R N 0.284 120.871 120.500 0.144 0.000 2.092 75 R HA -0.096 4.252 4.340 0.014 0.000 0.231 75 R C 1.966 178.299 176.300 0.055 0.000 1.119 75 R CA 1.277 57.438 56.100 0.102 0.000 0.970 75 R CB -0.340 29.994 30.300 0.057 0.000 0.864 75 R HN 0.191 nan 8.270 nan 0.000 0.440 76 V N 1.438 121.359 119.914 0.011 0.000 2.453 76 V HA -0.187 3.941 4.120 0.014 0.000 0.247 76 V C 1.786 177.863 176.094 -0.029 0.000 1.048 76 V CA 1.710 63.997 62.300 -0.022 0.000 1.049 76 V CB -0.424 31.369 31.823 -0.049 0.000 0.672 76 V HN 0.306 nan 8.190 nan 0.000 0.457 77 D N 0.424 120.828 120.400 0.007 0.000 2.126 77 D HA -0.208 4.441 4.640 0.014 0.000 0.190 77 D C 2.176 178.454 176.300 -0.037 0.000 1.001 77 D CA 1.513 55.516 54.000 0.004 0.000 0.841 77 D CB -0.241 40.661 40.800 0.171 0.000 0.949 77 D HN 0.325 nan 8.370 nan 0.000 0.446 78 L N 0.534 121.792 121.223 0.058 0.000 2.081 78 L HA -0.185 4.163 4.340 0.014 0.000 0.212 78 L C 2.682 179.551 176.870 -0.000 0.000 1.080 78 L CA 1.036 55.918 54.840 0.070 0.000 0.754 78 L CB -0.260 41.893 42.059 0.157 0.000 0.893 78 L HN 0.007 nan 8.230 nan 0.000 0.433 79 R N -0.529 119.956 120.500 -0.026 0.000 2.119 79 R HA -0.098 4.251 4.340 0.014 0.000 0.222 79 R C 1.998 178.201 176.300 -0.161 0.000 1.088 79 R CA 1.647 57.713 56.100 -0.057 0.000 0.984 79 R CB -0.261 30.014 30.300 -0.041 0.000 0.884 79 R HN 0.274 nan 8.270 nan 0.000 0.447 80 T N 1.784 116.193 114.554 -0.242 0.000 2.701 80 T HA -0.091 4.268 4.350 0.014 0.000 0.263 80 T C 1.692 175.973 174.700 -0.699 0.000 1.040 80 T CA 0.901 62.719 62.100 -0.470 0.000 1.147 80 T CB -0.143 68.441 68.868 -0.474 0.000 0.865 80 T HN 0.068 nan 8.240 nan 0.000 0.426 81 L N 0.986 121.894 121.223 -0.525 0.000 2.261 81 L HA 0.042 4.390 4.340 0.014 0.000 0.216 81 L C 2.149 178.882 176.870 -0.229 0.000 1.114 81 L CA 1.120 55.689 54.840 -0.451 0.000 0.777 81 L CB -0.864 40.818 42.059 -0.629 0.000 0.910 81 L HN 0.289 nan 8.230 nan 0.000 0.440 82 L N -1.569 119.555 121.223 -0.166 0.000 2.201 82 L HA -0.099 4.249 4.340 0.014 0.000 0.212 82 L C 2.335 179.174 176.870 -0.051 0.000 1.105 82 L CA 1.158 55.972 54.840 -0.043 0.000 0.775 82 L CB -0.872 41.178 42.059 -0.015 0.000 0.913 82 L HN 0.408 nan 8.230 nan 0.000 0.440 83 G N -1.534 107.168 108.800 -0.164 0.000 2.426 83 G HA2 -0.222 3.746 3.960 0.014 0.000 0.214 83 G HA3 -0.222 3.746 3.960 0.014 0.000 0.214 83 G C 1.255 176.122 174.900 -0.054 0.000 1.156 83 G CA 0.034 45.064 45.100 -0.117 0.000 0.802 83 G HN 0.162 nan 8.290 nan 0.000 0.534 84 Y N 0.233 120.421 120.300 -0.187 0.000 2.165 84 Y HA -0.052 4.507 4.550 0.014 0.000 0.286 84 Y C 2.002 177.727 175.900 -0.291 0.000 1.155 84 Y CA 0.284 58.198 58.100 -0.310 0.000 1.164 84 Y CB -0.648 37.485 38.460 -0.545 0.000 0.978 84 Y HN 0.282 nan 8.280 nan 0.000 0.513 85 Y N -0.166 120.224 120.300 0.150 0.000 2.468 85 Y HA 0.144 4.702 4.550 0.014 0.000 0.268 85 Y C 0.308 176.248 175.900 0.066 0.000 1.177 85 Y CA -0.713 57.451 58.100 0.107 0.000 1.265 85 Y CB -1.265 37.273 38.460 0.130 0.000 1.103 85 Y HN 0.189 nan 8.280 nan 0.000 0.522 86 N N 0.576 119.368 118.700 0.152 0.000 2.714 86 N HA -0.247 4.501 4.740 0.014 0.000 0.252 86 N C -0.697 174.880 175.510 0.112 0.000 1.014 86 N CA 0.339 53.452 53.050 0.104 0.000 0.735 86 N CB -1.067 37.476 38.487 0.092 0.000 0.924 86 N HN 0.503 nan 8.380 nan 0.000 0.540 87 Q N 0.050 119.921 119.800 0.118 0.000 2.214 87 Q HA 0.437 4.785 4.340 0.014 0.000 0.251 87 Q C 0.219 176.280 176.000 0.101 0.000 0.936 87 Q CA -0.711 55.156 55.803 0.107 0.000 0.894 87 Q CB 1.469 30.245 28.738 0.064 0.000 1.252 87 Q HN 0.274 nan 8.270 nan 0.000 0.448 88 S N 0.806 116.579 115.700 0.122 0.000 2.560 88 S HA -0.000 4.478 4.470 0.014 0.000 0.284 88 S C 0.838 175.516 174.600 0.130 0.000 1.327 88 S CA -0.371 57.894 58.200 0.108 0.000 1.055 88 S CB 0.454 63.716 63.200 0.102 0.000 0.868 88 S HN 0.456 nan 8.310 nan 0.000 0.506 89 K N 3.759 124.214 120.400 0.091 0.000 2.439 89 K HA 0.008 4.336 4.320 0.014 0.000 0.197 89 K C 1.870 178.525 176.600 0.092 0.000 1.041 89 K CA 1.017 57.358 56.287 0.090 0.000 0.970 89 K CB -0.821 31.712 32.500 0.055 0.000 0.773 89 K HN 0.769 nan 8.250 nan 0.000 0.479 90 G N 0.863 109.712 108.800 0.081 0.000 2.551 90 G HA2 -0.012 3.956 3.960 0.014 0.000 0.216 90 G HA3 -0.012 3.956 3.960 0.014 0.000 0.216 90 G C 0.759 175.679 174.900 0.034 0.000 1.137 90 G CA 0.323 45.454 45.100 0.052 0.000 0.798 90 G HN 0.321 nan 8.290 nan 0.000 0.536 91 G N -0.021 108.814 108.800 0.059 0.000 2.503 91 G HA2 0.389 4.358 3.960 0.014 0.000 0.257 91 G HA3 0.389 4.358 3.960 0.014 0.000 0.257 91 G C -0.136 174.601 174.900 -0.272 0.000 1.214 91 G CA 0.159 45.206 45.100 -0.088 0.000 0.839 91 G HN 0.242 nan 8.290 nan 0.000 0.559 92 S N 0.544 116.000 115.700 -0.406 0.000 2.525 92 S HA 0.527 5.006 4.470 0.014 0.000 0.278 92 S C -0.399 173.823 174.600 -0.630 0.000 1.234 92 S CA -0.718 57.284 58.200 -0.329 0.000 1.058 92 S CB 0.267 63.364 63.200 -0.171 0.000 0.983 92 S HN 0.607 nan 8.310 nan 0.000 0.495 93 H N 1.661 120.745 119.070 0.023 0.000 2.946 93 H HA 0.501 5.065 4.556 0.014 0.000 0.365 93 H C -0.743 174.596 175.328 0.017 0.000 1.197 93 H CA -0.596 55.438 56.048 -0.022 0.000 1.131 93 H CB 1.826 31.628 29.762 0.067 0.000 1.849 93 H HN 0.578 nan 8.280 nan 0.000 0.555 94 T N 1.808 116.403 114.554 0.068 0.000 2.893 94 T HA 0.552 4.910 4.350 0.014 0.000 0.291 94 T C 0.177 174.998 174.700 0.202 0.000 1.028 94 T CA -0.616 61.541 62.100 0.095 0.000 0.995 94 T CB 1.461 70.337 68.868 0.013 0.000 1.051 94 T HN 0.300 nan 8.240 nan 0.000 0.470 95 I N 2.379 123.058 120.570 0.181 0.000 2.447 95 I HA 0.369 4.548 4.170 0.014 0.000 0.287 95 I C -0.266 175.857 176.117 0.009 0.000 1.023 95 I CA -0.636 60.770 61.300 0.177 0.000 1.083 95 I CB 1.915 40.009 38.000 0.156 0.000 1.245 95 I HN 0.431 nan 8.210 nan 0.000 0.434 96 Q N 4.703 124.538 119.800 0.059 0.000 2.348 96 Q HA 0.844 5.192 4.340 0.014 0.000 0.271 96 Q C -1.428 174.569 176.000 -0.006 0.000 1.067 96 Q CA -0.874 54.936 55.803 0.012 0.000 0.839 96 Q CB 3.533 32.315 28.738 0.074 0.000 1.354 96 Q HN 0.387 nan 8.270 nan 0.000 0.447 97 V N 1.782 121.664 119.914 -0.053 0.000 3.048 97 V HA 0.546 4.674 4.120 0.014 0.000 0.303 97 V C -1.336 174.756 176.094 -0.003 0.000 1.214 97 V CA -0.778 61.440 62.300 -0.138 0.000 0.984 97 V CB 2.341 33.956 31.823 -0.346 0.000 1.054 97 V HN 0.750 nan 8.190 nan 0.000 0.430 98 I N 3.230 123.813 120.570 0.021 0.000 2.512 98 I HA 0.771 4.949 4.170 0.014 0.000 0.287 98 I C -0.463 175.754 176.117 0.166 0.000 1.069 98 I CA 0.169 61.488 61.300 0.031 0.000 1.056 98 I CB 1.763 39.758 38.000 -0.008 0.000 1.229 98 I HN 0.860 nan 8.210 nan 0.000 0.429 99 S N 5.130 120.974 115.700 0.240 0.000 2.570 99 S HA 1.057 5.535 4.470 0.014 0.000 0.286 99 S C -0.500 174.342 174.600 0.403 0.000 1.099 99 S CA -0.005 58.402 58.200 0.344 0.000 0.913 99 S CB 2.209 65.543 63.200 0.225 0.000 1.085 99 S HN 1.250 nan 8.310 nan 0.000 0.480 100 G N -0.194 108.641 108.800 0.058 0.000 2.323 100 G HA2 0.494 4.463 3.960 0.014 0.000 0.291 100 G HA3 0.494 4.463 3.960 0.014 0.000 0.291 100 G C -1.003 173.404 174.900 -0.821 0.000 1.278 100 G CA -0.049 44.989 45.100 -0.104 0.000 0.860 100 G HN 2.074 nan 8.290 nan 0.000 0.504 101 c N -1.489 116.880 118.600 -0.385 0.000 2.985 101 c HA 0.901 5.479 4.570 0.014 0.000 0.314 101 c C -0.616 173.478 174.090 0.006 0.000 1.215 101 c CA -1.023 55.121 56.329 -0.307 0.000 1.414 101 c CB 1.245 43.650 42.510 -0.174 0.000 1.842 101 c HN 0.980 nan 8.230 nan 0.000 0.477 102 E N 0.496 120.741 120.200 0.076 0.000 2.222 102 E HA 0.803 5.161 4.350 0.014 0.000 0.267 102 E C -0.437 176.207 176.600 0.073 0.000 0.963 102 E CA -0.658 55.825 56.400 0.138 0.000 0.837 102 E CB 2.328 32.133 29.700 0.175 0.000 1.183 102 E HN 0.887 nan 8.360 nan 0.000 0.403 103 V N -1.871 118.085 119.914 0.070 0.000 3.182 103 V HA 0.855 4.984 4.120 0.014 0.000 0.308 103 V C 0.028 176.125 176.094 0.004 0.000 1.240 103 V CA -0.780 61.542 62.300 0.036 0.000 1.063 103 V CB 1.291 33.142 31.823 0.047 0.000 1.076 103 V HN 0.727 nan 8.190 nan 0.000 0.446 104 G N 0.032 108.825 108.800 -0.012 0.000 2.557 104 G HA2 0.497 4.465 3.960 0.014 0.000 0.302 104 G HA3 0.497 4.465 3.960 0.014 0.000 0.302 104 G C 0.869 175.738 174.900 -0.053 0.000 1.311 104 G CA 0.078 45.154 45.100 -0.039 0.000 1.030 104 G HN 1.612 nan 8.290 nan 0.000 0.509 105 S N -0.590 115.071 115.700 -0.066 0.000 2.453 105 S HA -0.101 4.377 4.470 0.014 0.000 0.231 105 S C 1.440 176.027 174.600 -0.022 0.000 1.005 105 S CA 1.423 59.587 58.200 -0.059 0.000 0.949 105 S CB -0.124 63.039 63.200 -0.062 0.000 0.774 105 S HN 0.647 nan 8.310 nan 0.000 0.510 106 D N 1.136 121.524 120.400 -0.021 0.000 2.371 106 D HA 0.110 4.759 4.640 0.014 0.000 0.221 106 D C 1.529 177.824 176.300 -0.008 0.000 0.986 106 D CA 0.814 54.805 54.000 -0.014 0.000 0.899 106 D CB -0.933 39.858 40.800 -0.016 0.000 0.902 106 D HN 0.635 nan 8.370 nan 0.000 0.530 107 G N 0.444 109.243 108.800 -0.001 0.000 2.176 107 G HA2 -0.311 3.658 3.960 0.014 0.000 0.253 107 G HA3 -0.311 3.658 3.960 0.014 0.000 0.253 107 G C 0.398 175.298 174.900 -0.001 0.000 0.979 107 G CA 0.022 45.126 45.100 0.007 0.000 0.641 107 G HN 0.438 nan 8.290 nan 0.000 0.530 108 R N -0.631 119.865 120.500 -0.007 0.000 2.543 108 R HA 0.584 4.932 4.340 0.014 0.000 0.268 108 R C 0.303 176.598 176.300 -0.007 0.000 1.067 108 R CA -0.902 55.191 56.100 -0.011 0.000 1.142 108 R CB 0.558 30.850 30.300 -0.013 0.000 1.110 108 R HN 0.184 nan 8.270 nan 0.000 0.549 109 L N 2.259 123.474 121.223 -0.013 0.000 2.416 109 L HA -0.008 4.340 4.340 0.014 0.000 0.272 109 L C 0.252 177.120 176.870 -0.004 0.000 1.161 109 L CA 0.583 55.416 54.840 -0.012 0.000 0.845 109 L CB 0.926 42.970 42.059 -0.025 0.000 1.119 109 L HN 0.557 nan 8.230 nan 0.000 0.464 110 L N 4.029 125.256 121.223 0.008 0.000 2.586 110 L HA 0.442 4.790 4.340 0.014 0.000 0.204 110 L C 0.322 177.210 176.870 0.030 0.000 1.053 110 L CA 0.759 55.609 54.840 0.018 0.000 0.856 110 L CB -0.205 41.869 42.059 0.026 0.000 1.192 110 L HN 0.800 nan 8.230 nan 0.000 0.484 111 R N -0.937 119.590 120.500 0.044 0.000 2.643 111 R HA 0.561 4.909 4.340 0.014 0.000 0.269 111 R C -1.324 174.990 176.300 0.024 0.000 1.037 111 R CA -0.223 55.921 56.100 0.072 0.000 0.894 111 R CB 1.607 31.991 30.300 0.141 0.000 1.238 111 R HN 0.206 nan 8.270 nan 0.000 0.459 112 G N 2.684 111.484 108.800 -0.000 0.000 2.542 112 G HA2 0.641 4.609 3.960 0.014 0.000 0.311 112 G HA3 0.641 4.609 3.960 0.014 0.000 0.311 112 G C -1.827 173.028 174.900 -0.074 0.000 1.298 112 G CA -0.518 44.477 45.100 -0.176 0.000 0.973 112 G HN 0.507 nan 8.290 nan 0.000 0.487 113 Y N -1.176 119.186 120.300 0.103 0.000 2.655 113 Y HA 0.843 5.401 4.550 0.013 0.000 0.336 113 Y C -0.573 175.426 175.900 0.165 0.000 1.154 113 Y CA -1.765 56.407 58.100 0.120 0.000 1.055 113 Y CB 1.976 40.497 38.460 0.101 0.000 1.295 113 Y HN 0.637 nan 8.280 nan 0.000 0.465 114 Q N 1.610 121.668 119.800 0.430 0.000 2.520 114 Q HA 0.352 4.701 4.340 0.014 0.000 0.237 114 Q C -2.274 173.983 176.000 0.428 0.000 0.875 114 Q CA -0.548 55.488 55.803 0.389 0.000 1.028 114 Q CB 1.611 30.565 28.738 0.359 0.000 1.534 114 Q HN 0.851 nan 8.270 nan 0.000 0.471 115 Q N 2.588 122.591 119.800 0.338 0.000 2.315 115 Q HA 0.481 4.830 4.340 0.014 0.000 0.273 115 Q C -1.468 174.723 176.000 0.319 0.000 1.053 115 Q CA -0.872 55.171 55.803 0.401 0.000 0.817 115 Q CB 1.604 30.530 28.738 0.313 0.000 1.326 115 Q HN 0.464 nan 8.270 nan 0.000 0.423 116 Y N 0.593 121.107 120.300 0.356 0.000 2.488 116 Y HA 0.827 5.386 4.550 0.015 0.000 0.325 116 Y C 0.194 176.292 175.900 0.330 0.000 1.204 116 Y CA -0.205 58.100 58.100 0.342 0.000 1.229 116 Y CB 2.143 40.845 38.460 0.402 0.000 1.274 116 Y HN 0.921 nan 8.280 nan 0.000 0.493 117 A N 0.931 124.012 122.820 0.435 0.000 2.552 117 A HA 0.790 5.119 4.320 0.014 0.000 0.288 117 A C -2.443 175.379 177.584 0.396 0.000 1.193 117 A CA -0.675 51.589 52.037 0.378 0.000 0.713 117 A CB 1.777 20.924 19.000 0.246 0.000 1.305 117 A HN 0.628 nan 8.150 nan 0.000 0.424 118 Y N 0.374 120.781 120.300 0.178 0.000 2.348 118 Y HA 0.417 4.975 4.550 0.014 0.000 0.321 118 Y C -1.002 174.952 175.900 0.090 0.000 1.163 118 Y CA -0.972 57.200 58.100 0.119 0.000 1.070 118 Y CB 1.278 39.813 38.460 0.125 0.000 1.250 118 Y HN 0.858 nan 8.280 nan 0.000 0.425 119 D N 4.861 125.064 120.400 -0.329 0.000 2.735 119 D HA -0.166 4.482 4.640 0.014 0.000 0.235 119 D C 1.287 177.514 176.300 -0.122 0.000 1.175 119 D CA 2.314 56.135 54.000 -0.298 0.000 0.683 119 D CB -0.977 39.537 40.800 -0.477 0.000 1.008 119 D HN 1.444 nan 8.370 nan 0.000 0.416 120 G N -1.571 107.211 108.800 -0.031 0.000 2.220 120 G HA2 -0.391 3.578 3.960 0.014 0.000 0.269 120 G HA3 -0.391 3.578 3.960 0.014 0.000 0.269 120 G C 0.599 175.523 174.900 0.040 0.000 0.977 120 G CA 0.667 45.771 45.100 0.006 0.000 0.634 120 G HN 0.654 nan 8.290 nan 0.000 0.539 121 C N 0.755 120.092 119.300 0.063 0.000 2.493 121 C HA 0.595 5.063 4.460 0.014 0.000 0.326 121 C C 0.261 175.360 174.990 0.182 0.000 1.200 121 C CA -1.023 58.052 59.018 0.095 0.000 1.739 121 C CB 1.368 29.143 27.740 0.059 0.000 2.300 121 C HN 0.479 nan 8.230 nan 0.000 0.500 122 D N 0.824 121.325 120.400 0.167 0.000 2.583 122 D HA 0.015 4.663 4.640 0.014 0.000 0.232 122 D C -0.051 176.416 176.300 0.279 0.000 1.128 122 D CA 0.814 54.938 54.000 0.207 0.000 0.859 122 D CB 0.278 41.164 40.800 0.143 0.000 1.169 122 D HN 0.646 nan 8.370 nan 0.000 0.481 123 Y N 2.929 123.352 120.300 0.205 0.000 2.624 123 Y HA 0.435 4.993 4.550 0.014 0.000 0.260 123 Y C 0.192 176.165 175.900 0.121 0.000 1.090 123 Y CA 0.047 58.261 58.100 0.190 0.000 1.347 123 Y CB 0.603 39.210 38.460 0.245 0.000 1.349 123 Y HN 0.440 nan 8.280 nan 0.000 0.502 124 I N 0.288 121.018 120.570 0.267 0.000 2.918 124 I HA 0.639 4.817 4.170 0.014 0.000 0.301 124 I C -2.003 174.363 176.117 0.415 0.000 1.312 124 I CA -0.978 60.417 61.300 0.159 0.000 1.007 124 I CB 2.152 40.122 38.000 -0.051 0.000 1.281 124 I HN 0.181 nan 8.210 nan 0.000 0.440 125 A N 5.241 128.329 122.820 0.446 0.000 2.566 125 A HA 0.612 4.940 4.320 0.014 0.000 0.297 125 A C -2.038 175.898 177.584 0.587 0.000 1.059 125 A CA -0.497 51.848 52.037 0.513 0.000 0.691 125 A CB 1.629 20.830 19.000 0.335 0.000 1.282 125 A HN 0.633 nan 8.150 nan 0.000 0.401 126 L N 2.368 123.907 121.223 0.527 0.000 2.315 126 L HA 0.334 4.683 4.340 0.014 0.000 0.283 126 L C 0.154 177.051 176.870 0.045 0.000 1.089 126 L CA -0.227 54.684 54.840 0.119 0.000 0.833 126 L CB -0.136 41.899 42.059 -0.040 0.000 1.170 126 L HN 0.692 nan 8.230 nan 0.000 0.442 127 N N 3.351 122.029 118.700 -0.037 0.000 2.267 127 N HA -0.046 4.702 4.740 0.014 0.000 0.226 127 N C 0.821 176.318 175.510 -0.022 0.000 1.314 127 N CA -0.169 52.877 53.050 -0.006 0.000 0.887 127 N CB 0.415 38.884 38.487 -0.030 0.000 1.120 127 N HN 0.576 nan 8.380 nan 0.000 0.440 128 E N 0.464 120.669 120.200 0.008 0.000 2.268 128 E HA -0.161 4.197 4.350 0.014 0.000 0.195 128 E C 0.761 177.351 176.600 -0.016 0.000 0.995 128 E CA 0.889 57.297 56.400 0.015 0.000 0.836 128 E CB -0.259 29.458 29.700 0.028 0.000 0.763 128 E HN 0.634 nan 8.360 nan 0.000 0.491 129 D N -0.056 120.321 120.400 -0.038 0.000 2.371 129 D HA -0.126 4.522 4.640 0.014 0.000 0.221 129 D C 0.916 177.170 176.300 -0.077 0.000 0.986 129 D CA 0.176 54.147 54.000 -0.049 0.000 0.899 129 D CB -0.348 40.422 40.800 -0.049 0.000 0.902 129 D HN 0.080 nan 8.370 nan 0.000 0.530 130 L N -1.662 119.495 121.223 -0.110 0.000 4.040 130 L HA -0.323 4.026 4.340 0.014 0.000 0.410 130 L C 0.897 177.650 176.870 -0.194 0.000 1.187 130 L CA 0.879 55.630 54.840 -0.148 0.000 0.956 130 L CB -1.697 40.311 42.059 -0.085 0.000 2.022 130 L HN 0.253 nan 8.230 nan 0.000 0.897 131 K N -1.245 119.020 120.400 -0.225 0.000 2.556 131 K HA 0.167 4.495 4.320 0.014 0.000 0.201 131 K C 0.922 177.339 176.600 -0.305 0.000 1.423 131 K CA 0.911 57.074 56.287 -0.207 0.000 1.010 131 K CB 0.909 33.347 32.500 -0.104 0.000 1.409 131 K HN 0.450 nan 8.250 nan 0.000 0.538 132 T N -1.418 112.949 114.554 -0.312 0.000 2.948 132 T HA 0.524 4.883 4.350 0.014 0.000 0.285 132 T C -0.809 173.638 174.700 -0.422 0.000 1.019 132 T CA -0.801 61.131 62.100 -0.281 0.000 1.013 132 T CB 1.121 69.944 68.868 -0.075 0.000 1.117 132 T HN 0.095 nan 8.240 nan 0.000 0.533 133 W N -0.299 121.045 121.300 0.074 0.000 2.706 133 W HA 0.577 5.245 4.660 0.013 0.000 0.346 133 W C -0.339 176.199 176.519 0.031 0.000 1.071 133 W CA -0.798 56.594 57.345 0.079 0.000 1.206 133 W CB 2.061 31.570 29.460 0.083 0.000 1.413 133 W HN 0.543 nan 8.180 nan 0.000 0.542 134 T N 2.460 117.192 114.554 0.295 0.000 2.809 134 T HA 0.601 4.959 4.350 0.014 0.000 0.296 134 T C -0.336 174.424 174.700 0.100 0.000 1.015 134 T CA -0.415 61.776 62.100 0.151 0.000 0.954 134 T CB 0.483 69.424 68.868 0.121 0.000 0.950 134 T HN 0.478 nan 8.240 nan 0.000 0.450 135 A N 2.431 125.247 122.820 -0.008 0.000 2.301 135 A HA 0.810 5.138 4.320 0.014 0.000 0.312 135 A C 1.233 178.746 177.584 -0.118 0.000 1.182 135 A CA -0.365 51.583 52.037 -0.147 0.000 0.826 135 A CB 0.583 19.425 19.000 -0.263 0.000 1.134 135 A HN 0.923 nan 8.150 nan 0.000 0.501 136 A N 2.356 125.088 122.820 -0.147 0.000 1.826 136 A HA 0.222 4.550 4.320 0.014 0.000 0.214 136 A C 0.749 178.297 177.584 -0.061 0.000 1.212 136 A CA 1.686 53.687 52.037 -0.059 0.000 0.605 136 A CB -0.623 18.379 19.000 0.004 0.000 0.861 136 A HN 0.920 nan 8.150 nan 0.000 0.447 137 D N -2.547 117.802 120.400 -0.084 0.000 2.392 137 D HA 0.475 5.123 4.640 0.014 0.000 0.246 137 D C 0.688 176.911 176.300 -0.129 0.000 1.013 137 D CA -0.683 53.297 54.000 -0.033 0.000 0.993 137 D CB 0.551 41.413 40.800 0.103 0.000 1.219 137 D HN 0.157 nan 8.370 nan 0.000 0.538 138 M N 0.152 119.698 119.600 -0.090 0.000 2.446 138 M HA -0.087 4.402 4.480 0.014 0.000 0.263 138 M C 1.773 177.916 176.300 -0.263 0.000 1.066 138 M CA 1.176 56.390 55.300 -0.144 0.000 1.087 138 M CB -0.475 32.080 32.600 -0.076 0.000 1.406 138 M HN 0.622 nan 8.290 nan 0.000 0.459 139 A N 0.916 123.558 122.820 -0.296 0.000 1.854 139 A HA 0.064 4.393 4.320 0.014 0.000 0.214 139 A C 2.399 179.552 177.584 -0.719 0.000 1.192 139 A CA 1.646 53.351 52.037 -0.554 0.000 0.611 139 A CB -0.825 17.756 19.000 -0.698 0.000 0.832 139 A HN 0.478 nan 8.150 nan 0.000 0.442 140 A N -0.994 121.390 122.820 -0.727 0.000 2.178 140 A HA 0.053 4.382 4.320 0.014 0.000 0.218 140 A C 1.913 179.040 177.584 -0.762 0.000 1.157 140 A CA 1.413 52.752 52.037 -1.163 0.000 0.689 140 A CB -0.458 17.548 19.000 -1.658 0.000 0.787 140 A HN 0.496 nan 8.150 nan 0.000 0.465 141 L N -0.511 120.378 121.223 -0.557 0.000 2.291 141 L HA 0.040 4.389 4.340 0.014 0.000 0.214 141 L C 2.011 178.549 176.870 -0.554 0.000 1.120 141 L CA 1.232 55.799 54.840 -0.455 0.000 0.799 141 L CB -0.361 41.551 42.059 -0.244 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 I N -1.588 118.667 120.570 -0.524 0.000 2.277 142 I HA -0.228 3.950 4.170 0.014 0.000 0.243 142 I C 2.056 177.869 176.117 -0.508 0.000 1.094 142 I CA 1.221 62.276 61.300 -0.409 0.000 1.393 142 I CB -0.385 37.300 38.000 -0.524 0.000 1.078 142 I HN 0.146 nan 8.210 nan 0.000 0.417 143 T N 0.691 114.833 114.554 -0.687 0.000 2.803 143 T HA -0.238 4.120 4.350 0.014 0.000 0.269 143 T C 1.891 175.918 174.700 -1.121 0.000 1.052 143 T CA 1.353 62.930 62.100 -0.871 0.000 1.136 143 T CB -0.193 68.115 68.868 -0.933 0.000 0.864 143 T HN 0.277 nan 8.240 nan 0.000 0.467 144 K N 0.146 119.981 120.400 -0.941 0.000 2.063 144 K HA -0.187 4.141 4.320 0.014 0.000 0.208 144 K C 2.112 178.357 176.600 -0.591 0.000 1.048 144 K CA 1.412 57.205 56.287 -0.823 0.000 0.928 144 K CB -0.092 31.992 32.500 -0.693 0.000 0.713 144 K HN 0.470 nan 8.250 nan 0.000 0.442 145 H N 0.463 119.388 119.070 -0.242 0.000 2.395 145 H HA -0.003 4.562 4.556 0.014 0.000 0.299 145 H C 1.939 177.221 175.328 -0.076 0.000 1.070 145 H CA 0.900 56.884 56.048 -0.107 0.000 1.356 145 H CB 0.022 29.728 29.762 -0.093 0.000 1.401 145 H HN 0.217 nan 8.280 nan 0.000 0.524 146 K N 0.215 120.559 120.400 -0.093 0.000 2.044 146 K HA -0.180 4.148 4.320 0.014 0.000 0.210 146 K C 2.043 178.735 176.600 0.154 0.000 1.049 146 K CA 1.453 57.731 56.287 -0.015 0.000 0.927 146 K CB -0.093 32.341 32.500 -0.109 0.000 0.713 146 K HN 0.289 nan 8.250 nan 0.000 0.443 147 W N 1.531 122.752 121.300 -0.132 0.000 2.436 147 W HA -0.043 4.625 4.660 0.014 0.000 0.284 147 W C 1.789 178.358 176.519 0.084 0.000 1.225 147 W CA 0.427 57.717 57.345 -0.093 0.000 1.271 147 W CB -0.748 28.499 29.460 -0.355 0.000 1.114 147 W HN 0.234 nan 8.180 nan 0.000 0.559 148 E N -0.129 120.262 120.200 0.319 0.000 2.077 148 E HA -0.200 4.158 4.350 0.014 0.000 0.193 148 E C 2.034 178.763 176.600 0.215 0.000 0.989 148 E CA 1.020 57.605 56.400 0.309 0.000 0.800 148 E CB -0.214 29.651 29.700 0.275 0.000 0.746 148 E HN 0.178 nan 8.360 nan 0.000 0.452 149 Q N -0.499 119.406 119.800 0.175 0.000 2.297 149 Q HA 0.013 4.361 4.340 0.014 0.000 0.204 149 Q C 1.362 177.431 176.000 0.114 0.000 0.962 149 Q CA 0.833 56.709 55.803 0.123 0.000 0.879 149 Q CB 0.407 29.202 28.738 0.096 0.000 0.947 149 Q HN 0.176 nan 8.270 nan 0.000 0.462 150 A N -0.600 122.307 122.820 0.145 0.000 2.465 150 A HA 0.446 4.774 4.320 0.014 0.000 0.255 150 A C 1.244 178.891 177.584 0.105 0.000 1.274 150 A CA 0.445 52.548 52.037 0.111 0.000 0.920 150 A CB -0.009 19.056 19.000 0.109 0.000 1.033 150 A HN 0.287 nan 8.150 nan 0.000 0.516 151 G N 0.457 109.341 108.800 0.139 0.000 2.258 151 G HA2 -0.366 3.602 3.960 0.014 0.000 0.274 151 G HA3 -0.366 3.602 3.960 0.014 0.000 0.274 151 G C 0.735 175.712 174.900 0.129 0.000 1.021 151 G CA 1.025 46.203 45.100 0.130 0.000 0.798 151 G HN 0.583 nan 8.290 nan 0.000 0.507 152 E N 0.285 120.578 120.200 0.154 0.000 2.160 152 E HA 0.038 4.396 4.350 0.014 0.000 0.195 152 E C 2.626 179.336 176.600 0.183 0.000 0.991 152 E CA 2.287 58.716 56.400 0.049 0.000 0.810 152 E CB -0.638 28.919 29.700 -0.239 0.000 0.742 152 E HN 0.963 nan 8.360 nan 0.000 0.466 153 A N 1.244 124.278 122.820 0.356 0.000 1.877 153 A HA -0.211 4.117 4.320 0.014 0.000 0.216 153 A C 1.974 179.580 177.584 0.037 0.000 1.186 153 A CA 1.806 53.949 52.037 0.176 0.000 0.620 153 A CB -0.658 18.335 19.000 -0.011 0.000 0.822 153 A HN 0.490 nan 8.150 nan 0.000 0.443 154 E N -0.387 119.844 120.200 0.051 0.000 2.285 154 E HA -0.150 4.208 4.350 0.014 0.000 0.194 154 E C 2.069 178.689 176.600 0.034 0.000 0.997 154 E CA 0.721 57.136 56.400 0.025 0.000 0.845 154 E CB -0.376 29.341 29.700 0.028 0.000 0.782 154 E HN 0.650 nan 8.360 nan 0.000 0.491 155 R N 1.277 121.802 120.500 0.042 0.000 2.075 155 R HA -0.022 4.326 4.340 0.014 0.000 0.232 155 R C 2.399 178.728 176.300 0.049 0.000 1.126 155 R CA 0.653 56.770 56.100 0.028 0.000 0.963 155 R CB -0.199 30.099 30.300 -0.004 0.000 0.858 155 R HN 0.266 nan 8.270 nan 0.000 0.435 156 L N 0.772 122.031 121.223 0.060 0.000 2.027 156 L HA -0.154 4.194 4.340 0.014 0.000 0.206 156 L C 2.865 179.817 176.870 0.136 0.000 1.074 156 L CA 1.377 56.283 54.840 0.110 0.000 0.745 156 L CB -0.335 41.796 42.059 0.120 0.000 0.898 156 L HN 0.229 nan 8.230 nan 0.000 0.433 157 R N -0.053 120.481 120.500 0.056 0.000 2.105 157 R HA -0.206 4.142 4.340 0.014 0.000 0.239 157 R C 2.138 178.453 176.300 0.025 0.000 1.135 157 R CA 1.482 57.594 56.100 0.019 0.000 0.967 157 R CB -0.290 30.001 30.300 -0.015 0.000 0.861 157 R HN 0.453 nan 8.270 nan 0.000 0.442 158 A N 0.106 122.954 122.820 0.046 0.000 1.933 158 A HA -0.222 4.106 4.320 0.014 0.000 0.218 158 A C 1.995 179.615 177.584 0.060 0.000 1.175 158 A CA 1.392 53.454 52.037 0.042 0.000 0.628 158 A CB -0.812 18.216 19.000 0.047 0.000 0.814 158 A HN 0.670 nan 8.150 nan 0.000 0.444 159 Y N 0.360 120.657 120.300 -0.004 0.000 2.184 159 Y HA -0.078 4.479 4.550 0.013 0.000 0.290 159 Y C 1.893 177.800 175.900 0.012 0.000 1.129 159 Y CA 1.666 59.768 58.100 0.005 0.000 1.144 159 Y CB -0.364 38.092 38.460 -0.007 0.000 0.995 159 Y HN 0.191 nan 8.280 nan 0.000 0.513 160 L N 0.344 121.452 121.223 -0.192 0.000 1.994 160 L HA -0.220 4.129 4.340 0.014 0.000 0.208 160 L C 2.343 179.074 176.870 -0.233 0.000 1.071 160 L CA 2.062 56.722 54.840 -0.301 0.000 0.745 160 L CB -0.651 41.349 42.059 -0.098 0.000 0.892 160 L HN 0.267 nan 8.230 nan 0.000 0.431 161 E N -0.294 119.832 120.200 -0.123 0.000 2.338 161 E HA -0.085 4.274 4.350 0.014 0.000 0.197 161 E C 1.675 178.224 176.600 -0.085 0.000 1.007 161 E CA 0.715 57.063 56.400 -0.087 0.000 0.849 161 E CB -0.036 29.633 29.700 -0.051 0.000 0.774 161 E HN 0.601 nan 8.360 nan 0.000 0.506 162 G N 0.667 109.406 108.800 -0.102 0.000 2.601 162 G HA2 -0.083 3.885 3.960 0.014 0.000 0.214 162 G HA3 -0.083 3.885 3.960 0.014 0.000 0.214 162 G C 1.347 176.206 174.900 -0.069 0.000 2.067 162 G CA 0.251 45.313 45.100 -0.064 0.000 0.774 162 G HN 0.017 nan 8.290 nan 0.000 0.729 163 T N 0.299 114.832 114.554 -0.036 0.000 2.778 163 T HA -0.229 4.130 4.350 0.014 0.000 0.269 163 T C 2.241 176.974 174.700 0.055 0.000 1.050 163 T CA 1.581 63.736 62.100 0.093 0.000 1.137 163 T CB -0.498 68.491 68.868 0.202 0.000 0.860 163 T HN 0.366 nan 8.240 nan 0.000 0.468 164 c N 1.589 120.004 118.600 -0.308 0.000 2.508 164 c HA -0.010 4.568 4.570 0.014 0.000 0.280 164 c C 2.884 176.967 174.090 -0.011 0.000 1.262 164 c CA 0.842 57.029 56.329 -0.238 0.000 1.706 164 c CB -1.194 40.975 42.510 -0.568 0.000 2.078 164 c HN 0.522 nan 8.230 nan 0.000 0.480 165 V N -0.052 119.823 119.914 -0.067 0.000 2.626 165 V HA -0.121 4.007 4.120 0.014 0.000 0.252 165 V C 2.081 178.176 176.094 0.003 0.000 1.067 165 V CA 2.289 64.580 62.300 -0.015 0.000 1.081 165 V CB -1.113 30.686 31.823 -0.040 0.000 0.686 165 V HN 0.639 nan 8.190 nan 0.000 0.468 166 E N -0.331 119.863 120.200 -0.009 0.000 2.033 166 E HA -0.127 4.231 4.350 0.014 0.000 0.189 166 E C 1.887 178.418 176.600 -0.116 0.000 0.979 166 E CA 1.504 57.856 56.400 -0.080 0.000 0.802 166 E CB -0.270 29.352 29.700 -0.130 0.000 0.763 166 E HN 0.730 nan 8.360 nan 0.000 0.449 167 W N 1.164 122.393 121.300 -0.118 0.000 2.465 167 W HA -0.108 4.559 4.660 0.012 0.000 0.268 167 W C 2.116 178.442 176.519 -0.321 0.000 1.242 167 W CA 0.126 57.286 57.345 -0.308 0.000 1.248 167 W CB -0.232 29.093 29.460 -0.226 0.000 1.118 167 W HN 0.134 nan 8.180 nan 0.000 0.587 168 L N 1.290 122.629 121.223 0.193 0.000 1.989 168 L HA -0.192 4.157 4.340 0.014 0.000 0.211 168 L C 2.274 179.213 176.870 0.114 0.000 1.071 168 L CA 1.937 56.925 54.840 0.247 0.000 0.749 168 L CB -1.009 41.160 42.059 0.183 0.000 0.890 168 L HN -0.040 nan 8.230 nan 0.000 0.431 169 R N -0.804 119.709 120.500 0.021 0.000 2.091 169 R HA -0.190 4.159 4.340 0.014 0.000 0.238 169 R C 2.422 178.686 176.300 -0.058 0.000 1.136 169 R CA 1.628 57.716 56.100 -0.020 0.000 0.959 169 R CB -0.554 29.714 30.300 -0.052 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.437 170 R N 0.432 120.840 120.500 -0.154 0.000 2.097 170 R HA -0.225 4.123 4.340 0.014 0.000 0.236 170 R C 1.977 178.279 176.300 0.004 0.000 1.135 170 R CA 1.972 57.961 56.100 -0.184 0.000 0.934 170 R CB -0.440 29.610 30.300 -0.416 0.000 0.846 170 R HN 0.171 nan 8.270 nan 0.000 0.431 171 Y N 1.056 121.487 120.300 0.218 0.000 2.040 171 Y HA -0.243 4.316 4.550 0.016 0.000 0.275 171 Y C 2.319 178.199 175.900 -0.033 0.000 1.171 171 Y CA 1.448 59.722 58.100 0.290 0.000 1.123 171 Y CB -0.925 37.722 38.460 0.311 0.000 0.963 171 Y HN 0.086 nan 8.280 nan 0.000 0.493 172 L N -0.190 121.062 121.223 0.048 0.000 2.450 172 L HA -0.256 4.092 4.340 0.014 0.000 0.225 172 L C 2.419 179.205 176.870 -0.140 0.000 1.145 172 L CA 1.495 56.248 54.840 -0.145 0.000 0.801 172 L CB -0.355 41.646 42.059 -0.097 0.000 0.924 172 L HN 0.262 nan 8.230 nan 0.000 0.447 173 K N -0.700 119.663 120.400 -0.060 0.000 2.287 173 K HA -0.003 4.325 4.320 0.014 0.000 0.199 173 K C 1.753 178.337 176.600 -0.027 0.000 1.061 173 K CA 0.145 56.400 56.287 -0.053 0.000 0.976 173 K CB 0.293 32.772 32.500 -0.036 0.000 0.898 173 K HN 0.178 nan 8.250 nan 0.000 0.492 174 N N 0.564 119.300 118.700 0.060 0.000 2.104 174 N HA -0.112 4.636 4.740 0.014 0.000 0.190 174 N C 1.071 176.633 175.510 0.087 0.000 1.024 174 N CA 1.520 54.668 53.050 0.164 0.000 0.853 174 N CB -0.159 38.579 38.487 0.418 0.000 1.008 174 N HN 0.264 nan 8.380 nan 0.000 0.424 175 G N 0.305 108.983 108.800 -0.203 0.000 4.828 175 G HA2 0.019 3.987 3.960 0.014 0.000 0.294 175 G HA3 0.019 3.987 3.960 0.014 0.000 0.294 175 G C 0.763 175.319 174.900 -0.574 0.000 1.288 175 G CA -0.397 44.377 45.100 -0.542 0.000 0.987 175 G HN 0.292 nan 8.290 nan 0.000 0.587 176 N N 0.856 119.365 118.700 -0.318 0.000 2.223 176 N HA -0.127 4.621 4.740 0.014 0.000 0.185 176 N C 2.061 177.435 175.510 -0.227 0.000 1.016 176 N CA 1.204 54.095 53.050 -0.266 0.000 0.863 176 N CB -0.136 38.257 38.487 -0.156 0.000 0.983 176 N HN 0.201 nan 8.380 nan 0.000 0.429 177 A N -0.024 122.689 122.820 -0.177 0.000 2.125 177 A HA -0.045 4.283 4.320 0.014 0.000 0.219 177 A C 1.923 179.417 177.584 -0.150 0.000 1.156 177 A CA 1.717 53.679 52.037 -0.125 0.000 0.671 177 A CB -0.523 18.436 19.000 -0.068 0.000 0.794 177 A HN 0.522 nan 8.150 nan 0.000 0.459 178 T N -1.309 113.104 114.554 -0.234 0.000 2.999 178 T HA 0.239 4.598 4.350 0.014 0.000 0.247 178 T C 1.501 176.029 174.700 -0.287 0.000 1.012 178 T CA 0.475 62.451 62.100 -0.207 0.000 1.048 178 T CB -0.033 68.743 68.868 -0.152 0.000 1.020 178 T HN 0.298 nan 8.240 nan 0.000 0.478 179 L N 0.423 121.421 121.223 -0.374 0.000 2.354 179 L HA 0.362 4.710 4.340 0.014 0.000 0.212 179 L C 1.314 178.005 176.870 -0.298 0.000 1.091 179 L CA 0.638 55.281 54.840 -0.330 0.000 0.828 179 L CB -0.091 41.709 42.059 -0.432 0.000 0.973 179 L HN 0.139 nan 8.230 nan 0.000 0.461 180 L N 0.657 121.726 121.223 -0.257 0.000 2.791 180 L HA 0.189 4.537 4.340 0.014 0.000 0.239 180 L C 0.972 177.760 176.870 -0.137 0.000 1.203 180 L CA -0.212 54.540 54.840 -0.146 0.000 1.002 180 L CB -0.354 41.650 42.059 -0.091 0.000 1.295 180 L HN 0.255 nan 8.230 nan 0.000 0.504 181 R N -0.612 119.747 120.500 -0.235 0.000 2.546 181 R HA 0.550 4.898 4.340 0.014 0.000 0.266 181 R C -0.853 175.339 176.300 -0.180 0.000 1.086 181 R CA -0.326 55.656 56.100 -0.196 0.000 1.160 181 R CB 0.955 31.121 30.300 -0.224 0.000 1.138 181 R HN -0.145 nan 8.270 nan 0.000 0.567 182 T N 1.476 116.001 114.554 -0.049 0.000 3.066 182 T HA 0.201 4.560 4.350 0.014 0.000 0.318 182 T C -1.737 173.058 174.700 0.157 0.000 0.979 182 T CA -0.831 61.323 62.100 0.089 0.000 1.025 182 T CB 1.194 70.115 68.868 0.089 0.000 1.002 182 T HN 0.519 nan 8.240 nan 0.000 0.453 183 D N 2.171 122.730 120.400 0.265 0.000 2.280 183 D HA 0.412 5.060 4.640 0.014 0.000 0.236 183 D C 0.030 176.504 176.300 0.289 0.000 1.082 183 D CA -0.247 53.898 54.000 0.241 0.000 0.834 183 D CB 1.447 42.390 40.800 0.239 0.000 1.100 183 D HN 0.292 nan 8.370 nan 0.000 0.486 184 S N 3.036 118.864 115.700 0.212 0.000 2.565 184 S HA 0.301 4.780 4.470 0.014 0.000 0.276 184 S C -2.213 172.472 174.600 0.142 0.000 1.326 184 S CA -1.011 57.302 58.200 0.189 0.000 1.045 184 S CB 0.719 64.005 63.200 0.144 0.000 0.918 184 S HN 0.336 nan 8.310 nan 0.000 0.505 185 P HA 0.243 nan 4.420 nan 0.000 0.282 185 P C -0.947 176.418 177.300 0.108 0.000 1.274 185 P CA -0.388 62.776 63.100 0.107 0.000 0.770 185 P CB 0.367 32.001 31.700 -0.110 0.000 0.867 186 K N 2.337 122.830 120.400 0.155 0.000 2.234 186 K HA 0.634 4.963 4.320 0.014 0.000 0.282 186 K C 0.153 176.877 176.600 0.206 0.000 1.039 186 K CA -0.419 55.955 56.287 0.145 0.000 0.928 186 K CB 1.194 33.773 32.500 0.131 0.000 1.039 186 K HN 0.497 nan 8.250 nan 0.000 0.470 187 A N 2.678 125.615 122.820 0.196 0.000 2.437 187 A HA 0.745 5.073 4.320 0.014 0.000 0.292 187 A C -1.188 176.613 177.584 0.361 0.000 1.173 187 A CA -0.601 51.583 52.037 0.244 0.000 0.785 187 A CB 1.172 20.229 19.000 0.095 0.000 1.351 187 A HN 0.970 nan 8.150 nan 0.000 0.431 188 H N -2.502 116.680 119.070 0.186 0.000 2.921 188 H HA 0.554 5.118 4.556 0.013 0.000 0.287 188 H C -2.300 173.213 175.328 0.309 0.000 1.434 188 H CA -0.660 55.508 56.048 0.200 0.000 1.178 188 H CB 0.232 30.093 29.762 0.166 0.000 1.836 188 H HN 0.655 nan 8.280 nan 0.000 0.495 189 V N 1.609 121.743 119.914 0.367 0.000 2.680 189 V HA 0.538 4.667 4.120 0.014 0.000 0.309 189 V C 0.318 176.694 176.094 0.469 0.000 1.052 189 V CA -0.180 62.362 62.300 0.405 0.000 0.908 189 V CB 1.732 33.851 31.823 0.493 0.000 1.001 189 V HN 1.055 nan 8.190 nan 0.000 0.431 190 T N 0.043 114.796 114.554 0.332 0.000 2.932 190 T HA 0.595 4.953 4.350 0.014 0.000 0.289 190 T C -0.813 173.767 174.700 -0.200 0.000 1.039 190 T CA -0.640 61.562 62.100 0.169 0.000 1.024 190 T CB 1.950 70.925 68.868 0.178 0.000 1.090 190 T HN 0.756 nan 8.240 nan 0.000 0.496 191 H N 0.838 119.551 119.070 -0.595 0.000 2.589 191 H HA 0.371 4.935 4.556 0.013 0.000 0.351 191 H C -1.326 173.481 175.328 -0.867 0.000 1.074 191 H CA -0.545 54.965 56.048 -0.897 0.000 1.203 191 H CB 1.362 30.234 29.762 -1.484 0.000 1.558 191 H HN 0.745 nan 8.280 nan 0.000 0.522 192 H N 2.669 121.412 119.070 -0.545 0.000 2.782 192 H HA 0.143 4.707 4.556 0.013 0.000 0.347 192 H C 0.138 175.229 175.328 -0.395 0.000 1.038 192 H CA -0.579 55.280 56.048 -0.315 0.000 1.255 192 H CB 1.852 31.477 29.762 -0.228 0.000 1.623 192 H HN 0.674 nan 8.280 nan 0.000 0.525 193 S N 3.421 119.074 115.700 -0.078 0.000 2.587 193 S HA 0.455 4.934 4.470 0.014 0.000 0.260 193 S C 0.439 174.986 174.600 -0.089 0.000 1.353 193 S CA -0.492 57.659 58.200 -0.082 0.000 0.995 193 S CB 1.668 64.873 63.200 0.008 0.000 0.912 193 S HN 0.678 nan 8.310 nan 0.000 0.568 194 R N -0.197 120.252 120.500 -0.085 0.000 2.716 194 R HA 0.434 4.782 4.340 0.014 0.000 0.271 194 R C -3.150 173.116 176.300 -0.056 0.000 1.028 194 R CA -1.887 54.166 56.100 -0.079 0.000 0.883 194 R CB 1.358 31.592 30.300 -0.111 0.000 1.250 194 R HN 0.467 nan 8.270 nan 0.000 0.465 195 P HA -0.026 nan 4.420 nan 0.000 0.269 195 P C -0.832 176.447 177.300 -0.035 0.000 1.215 195 P CA 0.401 63.479 63.100 -0.035 0.000 0.780 195 P CB 0.436 32.116 31.700 -0.033 0.000 0.898 196 E N 1.672 121.857 120.200 -0.024 0.000 2.389 196 E HA -0.330 4.028 4.350 0.014 0.000 0.243 196 E C -0.850 175.736 176.600 -0.022 0.000 1.154 196 E CA 0.613 57.001 56.400 -0.020 0.000 0.723 196 E CB -2.007 27.680 29.700 -0.022 0.000 1.261 196 E HN 0.614 nan 8.360 nan 0.000 0.390 197 D N -0.945 119.443 120.400 -0.021 0.000 2.701 197 D HA -0.195 4.453 4.640 0.014 0.000 0.235 197 D C -0.376 175.902 176.300 -0.036 0.000 1.155 197 D CA 1.804 55.792 54.000 -0.019 0.000 0.649 197 D CB -0.318 40.480 40.800 -0.003 0.000 1.050 197 D HN 0.282 nan 8.370 nan 0.000 0.425 198 K N -0.758 119.605 120.400 -0.062 0.000 2.238 198 K HA 0.851 5.180 4.320 0.014 0.000 0.239 198 K C -0.736 175.770 176.600 -0.156 0.000 0.987 198 K CA -0.986 55.242 56.287 -0.098 0.000 0.857 198 K CB 2.019 34.462 32.500 -0.094 0.000 1.154 198 K HN -0.071 nan 8.250 nan 0.000 0.439 199 V N 0.763 120.537 119.914 -0.233 0.000 2.777 199 V HA 0.338 4.466 4.120 0.014 0.000 0.306 199 V C -1.071 174.759 176.094 -0.440 0.000 1.112 199 V CA -0.874 61.200 62.300 -0.378 0.000 0.917 199 V CB 2.391 33.941 31.823 -0.455 0.000 1.018 199 V HN 0.770 nan 8.190 nan 0.000 0.426 200 T N 6.306 120.592 114.554 -0.447 0.000 2.733 200 T HA 0.582 4.941 4.350 0.014 0.000 0.294 200 T C -0.356 174.048 174.700 -0.493 0.000 0.956 200 T CA -0.136 61.728 62.100 -0.392 0.000 0.987 200 T CB 0.305 69.039 68.868 -0.224 0.000 0.920 200 T HN 0.331 nan 8.240 nan 0.000 0.470 201 L N 4.135 125.017 121.223 -0.568 0.000 2.296 201 L HA 0.585 4.933 4.340 0.014 0.000 0.286 201 L C 0.366 177.012 176.870 -0.374 0.000 1.023 201 L CA -0.787 53.723 54.840 -0.551 0.000 0.812 201 L CB 1.487 43.082 42.059 -0.773 0.000 1.223 201 L HN 0.415 nan 8.230 nan 0.000 0.421 202 R N 2.659 123.103 120.500 -0.093 0.000 2.562 202 R HA 0.489 4.838 4.340 0.014 0.000 0.298 202 R C -1.374 175.072 176.300 0.244 0.000 0.961 202 R CA -0.430 55.681 56.100 0.018 0.000 0.881 202 R CB 1.862 32.052 30.300 -0.182 0.000 1.159 202 R HN 0.677 nan 8.270 nan 0.000 0.450 203 c N 6.282 125.061 118.600 0.298 0.000 2.281 203 c HA 0.569 5.148 4.570 0.014 0.000 0.323 203 c C -1.169 172.896 174.090 -0.041 0.000 1.270 203 c CA -0.670 55.763 56.329 0.173 0.000 1.559 203 c CB -0.538 42.002 42.510 0.050 0.000 2.239 203 c HN 0.895 nan 8.230 nan 0.000 0.488 204 W N 4.351 125.594 121.300 -0.094 0.000 2.496 204 W HA 0.626 5.295 4.660 0.014 0.000 0.327 204 W C 0.058 176.563 176.519 -0.023 0.000 1.086 204 W CA -0.330 56.966 57.345 -0.083 0.000 1.222 204 W CB 1.509 30.717 29.460 -0.419 0.000 1.304 204 W HN 0.905 nan 8.180 nan 0.000 0.547 205 A N 4.649 127.688 122.820 0.366 0.000 2.335 205 A HA 0.866 5.195 4.320 0.014 0.000 0.304 205 A C -1.252 176.618 177.584 0.477 0.000 1.118 205 A CA -0.586 51.648 52.037 0.328 0.000 0.757 205 A CB 0.611 19.730 19.000 0.198 0.000 1.188 205 A HN 0.670 nan 8.150 nan 0.000 0.460 206 L N 1.022 122.490 121.223 0.408 0.000 2.283 206 L HA 0.780 5.128 4.340 0.014 0.000 0.259 206 L C 1.238 178.253 176.870 0.242 0.000 1.027 206 L CA -0.668 54.360 54.840 0.313 0.000 0.828 206 L CB 1.455 43.666 42.059 0.255 0.000 1.380 206 L HN 1.151 nan 8.230 nan 0.000 0.425 207 G N 1.250 110.104 108.800 0.090 0.000 2.390 207 G HA2 -0.299 3.669 3.960 0.014 0.000 0.299 207 G HA3 -0.299 3.669 3.960 0.014 0.000 0.299 207 G C -0.357 174.617 174.900 0.123 0.000 1.002 207 G CA 0.865 45.999 45.100 0.057 0.000 0.979 207 G HN 0.542 nan 8.290 nan 0.000 0.513 208 F N -1.764 118.243 119.950 0.095 0.000 2.483 208 F HA 0.861 5.400 4.527 0.021 0.000 0.329 208 F C -0.434 175.531 175.800 0.275 0.000 1.064 208 F CA -3.025 55.012 58.000 0.061 0.000 0.986 208 F CB 1.402 40.256 39.000 -0.243 0.000 1.218 208 F HN 0.226 nan 8.300 nan 0.000 0.484 209 Y N 2.218 122.790 120.300 0.453 0.000 2.313 209 Y HA 0.504 5.057 4.550 0.004 0.000 0.320 209 Y C -3.293 172.909 175.900 0.504 0.000 1.171 209 Y CA -3.560 54.840 58.100 0.500 0.000 1.093 209 Y CB 1.638 40.285 38.460 0.312 0.000 1.224 209 Y HN 0.452 nan 8.280 nan 0.000 0.421 210 P HA 0.244 nan 4.420 nan 0.000 0.269 210 P C 0.192 177.713 177.300 0.368 0.000 1.209 210 P CA 0.685 64.153 63.100 0.613 0.000 0.776 210 P CB 0.986 32.951 31.700 0.441 0.000 0.876 211 A N 1.750 124.370 122.820 -0.333 0.000 2.125 211 A HA -0.132 4.197 4.320 0.014 0.000 0.219 211 A C 0.906 178.480 177.584 -0.015 0.000 1.156 211 A CA 1.089 52.704 52.037 -0.704 0.000 0.671 211 A CB -1.132 16.907 19.000 -1.602 0.000 0.794 211 A HN 0.584 nan 8.150 nan 0.000 0.459 212 D N -0.405 120.023 120.400 0.048 0.000 2.339 212 D HA 0.478 5.127 4.640 0.014 0.000 0.256 212 D C -0.560 175.808 176.300 0.114 0.000 1.214 212 D CA 0.316 54.346 54.000 0.051 0.000 0.877 212 D CB 0.155 40.962 40.800 0.011 0.000 1.111 212 D HN 0.293 nan 8.370 nan 0.000 0.478 213 I N 2.152 122.727 120.570 0.009 0.000 2.918 213 I HA 0.369 4.547 4.170 0.014 0.000 0.301 213 I C -1.183 174.917 176.117 -0.029 0.000 1.312 213 I CA -0.398 60.858 61.300 -0.073 0.000 1.007 213 I CB 2.285 39.963 38.000 -0.536 0.000 1.281 213 I HN 0.224 nan 8.210 nan 0.000 0.440 214 T N 6.400 120.979 114.554 0.042 0.000 2.863 214 T HA 0.641 5.000 4.350 0.014 0.000 0.285 214 T C -0.954 173.831 174.700 0.141 0.000 1.009 214 T CA -0.481 61.680 62.100 0.102 0.000 0.989 214 T CB 1.480 70.433 68.868 0.141 0.000 1.004 214 T HN 0.291 nan 8.240 nan 0.000 0.455 215 L N 3.315 124.592 121.223 0.090 0.000 2.409 215 L HA 0.727 5.075 4.340 0.014 0.000 0.272 215 L C 0.031 176.951 176.870 0.084 0.000 0.980 215 L CA -0.858 54.014 54.840 0.053 0.000 0.826 215 L CB 2.230 44.288 42.059 -0.002 0.000 1.268 215 L HN 0.805 nan 8.230 nan 0.000 0.407 216 T N -2.400 112.206 114.554 0.085 0.000 2.896 216 T HA 0.570 4.928 4.350 0.014 0.000 0.297 216 T C -1.443 173.277 174.700 0.033 0.000 1.108 216 T CA -0.726 61.445 62.100 0.119 0.000 1.004 216 T CB 1.599 70.564 68.868 0.162 0.000 1.159 216 T HN 0.369 nan 8.240 nan 0.000 0.499 217 W N 1.047 122.460 121.300 0.189 0.000 2.478 217 W HA 0.612 5.280 4.660 0.013 0.000 0.318 217 W C 0.175 176.834 176.519 0.233 0.000 1.062 217 W CA -0.433 57.048 57.345 0.228 0.000 1.210 217 W CB 1.793 31.363 29.460 0.183 0.000 1.325 217 W HN 0.658 nan 8.180 nan 0.000 0.496 218 Q N 2.497 122.600 119.800 0.505 0.000 2.365 218 Q HA 0.624 4.972 4.340 0.014 0.000 0.269 218 Q C -1.597 174.560 176.000 0.262 0.000 1.061 218 Q CA -1.369 54.625 55.803 0.318 0.000 0.816 218 Q CB 2.795 31.657 28.738 0.206 0.000 1.325 218 Q HN 0.324 nan 8.270 nan 0.000 0.446 219 L N 2.953 124.231 121.223 0.090 0.000 2.372 219 L HA 0.363 4.711 4.340 0.014 0.000 0.273 219 L C -0.803 176.026 176.870 -0.069 0.000 0.989 219 L CA 0.285 55.057 54.840 -0.113 0.000 0.841 219 L CB 0.787 42.684 42.059 -0.271 0.000 1.225 219 L HN 0.822 nan 8.230 nan 0.000 0.414 220 N N 3.823 122.488 118.700 -0.058 0.000 2.708 220 N HA -0.237 4.511 4.740 0.014 0.000 0.249 220 N C 0.897 176.399 175.510 -0.014 0.000 1.097 220 N CA 0.545 53.568 53.050 -0.044 0.000 0.710 220 N CB -1.132 37.303 38.487 -0.086 0.000 1.032 220 N HN 1.222 nan 8.380 nan 0.000 0.551 221 G N -0.300 108.508 108.800 0.013 0.000 2.175 221 G HA2 -0.318 3.651 3.960 0.014 0.000 0.244 221 G HA3 -0.318 3.651 3.960 0.014 0.000 0.244 221 G C -0.291 174.601 174.900 -0.013 0.000 0.982 221 G CA 0.505 45.606 45.100 0.002 0.000 0.641 221 G HN 0.766 nan 8.290 nan 0.000 0.527 222 E N 0.597 120.797 120.200 -0.001 0.000 2.187 222 E HA 0.619 4.977 4.350 0.014 0.000 0.268 222 E C -0.593 176.028 176.600 0.035 0.000 0.896 222 E CA -1.004 55.399 56.400 0.004 0.000 0.766 222 E CB 1.663 31.365 29.700 0.003 0.000 1.142 222 E HN 0.379 nan 8.360 nan 0.000 0.408 223 E N 2.717 122.933 120.200 0.026 0.000 2.257 223 E HA 0.056 4.415 4.350 0.014 0.000 0.278 223 E C -0.277 176.379 176.600 0.094 0.000 1.049 223 E CA -0.384 56.057 56.400 0.068 0.000 0.876 223 E CB 0.666 30.383 29.700 0.028 0.000 1.035 223 E HN 0.419 nan 8.360 nan 0.000 0.419 224 L N 4.749 126.067 121.223 0.158 0.000 2.855 224 L HA 0.084 4.432 4.340 0.014 0.000 0.245 224 L C 1.188 178.134 176.870 0.126 0.000 1.276 224 L CA 0.483 55.409 54.840 0.145 0.000 1.118 224 L CB -1.025 41.151 42.059 0.194 0.000 1.444 224 L HN 0.669 nan 8.230 nan 0.000 0.440 225 I N -0.837 119.793 120.570 0.100 0.000 2.290 225 I HA -0.411 3.767 4.170 0.014 0.000 0.253 225 I C 2.070 178.223 176.117 0.059 0.000 1.112 225 I CA 1.562 62.909 61.300 0.079 0.000 1.377 225 I CB -0.298 37.727 38.000 0.043 0.000 1.060 225 I HN 0.524 nan 8.210 nan 0.000 0.428 226 Q N 0.423 120.252 119.800 0.048 0.000 2.212 226 Q HA -0.087 4.261 4.340 0.014 0.000 0.199 226 Q C 0.255 176.272 176.000 0.028 0.000 0.950 226 Q CA 1.011 56.832 55.803 0.031 0.000 0.863 226 Q CB 0.021 28.773 28.738 0.023 0.000 0.944 226 Q HN 0.557 nan 8.270 nan 0.000 0.465 227 D N 0.047 120.470 120.400 0.038 0.000 3.163 227 D HA 0.231 4.879 4.640 0.014 0.000 0.284 227 D C -0.497 175.813 176.300 0.015 0.000 1.368 227 D CA 0.084 54.096 54.000 0.021 0.000 0.895 227 D CB 0.367 41.181 40.800 0.023 0.000 1.061 227 D HN 0.093 nan 8.370 nan 0.000 0.496 228 M N 0.613 120.233 119.600 0.032 0.000 2.745 228 M HA 0.476 4.965 4.480 0.014 0.000 0.290 228 M C -1.745 174.584 176.300 0.048 0.000 1.262 228 M CA -0.700 54.630 55.300 0.051 0.000 0.795 228 M CB 2.974 35.646 32.600 0.119 0.000 1.758 228 M HN -0.041 nan 8.290 nan 0.000 0.461 229 E N 1.920 122.171 120.200 0.085 0.000 2.347 229 E HA 0.593 4.952 4.350 0.014 0.000 0.285 229 E C -2.171 174.465 176.600 0.059 0.000 0.925 229 E CA -0.619 55.828 56.400 0.078 0.000 0.779 229 E CB 2.013 31.785 29.700 0.121 0.000 1.233 229 E HN 0.688 nan 8.360 nan 0.000 0.414 230 L N 0.818 121.917 121.223 -0.207 0.000 2.397 230 L HA 0.890 5.239 4.340 0.014 0.000 0.251 230 L C -1.113 175.290 176.870 -0.779 0.000 1.064 230 L CA -1.193 53.306 54.840 -0.568 0.000 0.859 230 L CB 1.619 43.511 42.059 -0.278 0.000 1.468 230 L HN 0.316 nan 8.230 nan 0.000 0.411 231 V N -2.565 116.795 119.914 -0.924 0.000 2.656 231 V HA 0.513 4.641 4.120 0.014 0.000 0.307 231 V C -0.291 175.589 176.094 -0.357 0.000 1.051 231 V CA -0.618 61.294 62.300 -0.647 0.000 0.893 231 V CB 1.487 32.830 31.823 -0.800 0.000 0.999 231 V HN 0.866 nan 8.190 nan 0.000 0.426 232 E N 2.443 122.514 120.200 -0.214 0.000 2.652 232 E HA 0.044 4.403 4.350 0.014 0.000 0.255 232 E C 0.367 176.914 176.600 -0.087 0.000 0.952 232 E CA 0.420 56.744 56.400 -0.127 0.000 0.947 232 E CB 0.254 29.900 29.700 -0.089 0.000 0.912 232 E HN 0.848 nan 8.360 nan 0.000 0.489 233 T N 4.130 118.660 114.554 -0.041 0.000 2.902 233 T HA -0.091 4.268 4.350 0.014 0.000 0.317 233 T C 0.395 175.140 174.700 0.075 0.000 1.064 233 T CA 0.618 62.747 62.100 0.049 0.000 1.130 233 T CB 0.097 69.001 68.868 0.061 0.000 1.073 233 T HN 0.473 nan 8.240 nan 0.000 0.524 234 R N 2.078 122.667 120.500 0.149 0.000 2.740 234 R HA 0.557 4.905 4.340 0.014 0.000 0.273 234 R C -3.323 173.080 176.300 0.172 0.000 0.998 234 R CA -2.477 53.715 56.100 0.152 0.000 0.900 234 R CB 1.302 31.654 30.300 0.087 0.000 1.223 234 R HN 0.292 nan 8.270 nan 0.000 0.466 235 P HA 0.104 nan 4.420 nan 0.000 0.275 235 P C -0.343 176.862 177.300 -0.158 0.000 1.227 235 P CA -0.249 62.729 63.100 -0.204 0.000 0.781 235 P CB 1.464 33.086 31.700 -0.129 0.000 0.906 236 A N 2.170 124.848 122.820 -0.236 0.000 2.500 236 A HA 0.502 4.830 4.320 0.014 0.000 0.267 236 A C 1.438 178.959 177.584 -0.105 0.000 1.290 236 A CA 0.340 52.303 52.037 -0.124 0.000 0.928 236 A CB -0.973 17.958 19.000 -0.116 0.000 1.066 236 A HN 0.684 nan 8.150 nan 0.000 0.516 237 G N 0.708 109.435 108.800 -0.121 0.000 2.179 237 G HA2 -0.301 3.667 3.960 0.014 0.000 0.260 237 G HA3 -0.301 3.667 3.960 0.014 0.000 0.260 237 G C 0.180 175.039 174.900 -0.067 0.000 0.977 237 G CA 0.873 45.927 45.100 -0.078 0.000 0.641 237 G HN 0.930 nan 8.290 nan 0.000 0.533 238 D N -1.829 118.517 120.400 -0.088 0.000 2.556 238 D HA 0.449 5.098 4.640 0.014 0.000 0.237 238 D C 1.501 177.776 176.300 -0.042 0.000 1.296 238 D CA 0.661 54.633 54.000 -0.047 0.000 0.807 238 D CB -0.230 40.551 40.800 -0.032 0.000 1.084 238 D HN 1.490 nan 8.370 nan 0.000 0.510 239 G N -0.033 108.698 108.800 -0.114 0.000 2.157 239 G HA2 -0.199 3.770 3.960 0.014 0.000 0.239 239 G HA3 -0.199 3.770 3.960 0.014 0.000 0.239 239 G C 0.373 175.145 174.900 -0.213 0.000 0.982 239 G CA 0.378 45.421 45.100 -0.096 0.000 0.650 239 G HN 0.907 nan 8.290 nan 0.000 0.527 240 T N -1.884 112.450 114.554 -0.366 0.000 2.926 240 T HA 0.846 5.205 4.350 0.014 0.000 0.289 240 T C -0.201 173.985 174.700 -0.856 0.000 1.054 240 T CA -0.948 60.897 62.100 -0.426 0.000 1.015 240 T CB 2.397 71.193 68.868 -0.120 0.000 1.167 240 T HN 0.423 nan 8.240 nan 0.000 0.526 241 F N 0.265 119.877 119.950 -0.563 0.000 2.613 241 F HA 0.748 5.293 4.527 0.029 0.000 0.342 241 F C 0.279 175.465 175.800 -1.023 0.000 1.066 241 F CA -0.869 56.690 58.000 -0.734 0.000 1.002 241 F CB 1.869 40.428 39.000 -0.736 0.000 1.319 241 F HN 0.929 nan 8.300 nan 0.000 0.495 242 Q N 0.499 120.127 119.800 -0.286 0.000 2.522 242 Q HA 0.611 4.959 4.340 0.014 0.000 0.285 242 Q C -2.019 174.168 176.000 0.312 0.000 0.982 242 Q CA -1.213 54.651 55.803 0.101 0.000 0.805 242 Q CB 3.255 32.114 28.738 0.202 0.000 1.457 242 Q HN 0.683 nan 8.270 nan 0.000 0.394 243 K N 1.148 121.791 120.400 0.404 0.000 2.551 243 K HA 0.539 4.868 4.320 0.014 0.000 0.269 243 K C -2.013 174.664 176.600 0.129 0.000 0.949 243 K CA -0.574 55.827 56.287 0.190 0.000 0.849 243 K CB 1.991 34.594 32.500 0.172 0.000 1.411 243 K HN 0.806 nan 8.250 nan 0.000 0.432 244 W N 1.306 122.493 121.300 -0.189 0.000 3.022 244 W HA 0.807 5.474 4.660 0.011 0.000 0.335 244 W C -2.022 174.350 176.519 -0.244 0.000 1.133 244 W CA -0.994 56.081 57.345 -0.450 0.000 1.219 244 W CB 1.466 30.176 29.460 -1.250 0.000 1.409 244 W HN 0.683 nan 8.180 nan 0.000 0.507 245 A N 2.598 125.619 122.820 0.336 0.000 2.398 245 A HA 0.696 5.025 4.320 0.014 0.000 0.301 245 A C -0.723 177.215 177.584 0.591 0.000 1.041 245 A CA -0.357 51.919 52.037 0.397 0.000 0.711 245 A CB 1.743 20.901 19.000 0.264 0.000 1.240 245 A HN 0.914 nan 8.150 nan 0.000 0.420 246 S N 0.612 116.577 115.700 0.442 0.000 2.715 246 S HA 0.893 5.371 4.470 0.014 0.000 0.307 246 S C -0.963 173.509 174.600 -0.214 0.000 1.119 246 S CA -0.501 57.740 58.200 0.069 0.000 0.937 246 S CB 1.694 64.881 63.200 -0.022 0.000 1.150 246 S HN 2.126 nan 8.310 nan 0.000 0.521 247 V N 0.900 120.483 119.914 -0.551 0.000 3.000 247 V HA 0.551 4.679 4.120 0.014 0.000 0.300 247 V C -1.568 174.210 176.094 -0.527 0.000 1.251 247 V CA -0.626 61.355 62.300 -0.531 0.000 0.972 247 V CB 2.071 33.456 31.823 -0.729 0.000 1.065 247 V HN 0.996 nan 8.190 nan 0.000 0.431 248 V N 6.670 126.370 119.914 -0.356 0.000 2.432 248 V HA 0.661 4.789 4.120 0.014 0.000 0.275 248 V C 0.105 175.975 176.094 -0.372 0.000 1.043 248 V CA 0.032 62.130 62.300 -0.336 0.000 0.925 248 V CB 1.261 32.959 31.823 -0.208 0.000 0.985 248 V HN 0.992 nan 8.190 nan 0.000 0.466 249 V N 3.630 123.272 119.914 -0.453 0.000 3.001 249 V HA 0.786 4.914 4.120 0.014 0.000 0.314 249 V C -2.697 173.265 176.094 -0.219 0.000 1.099 249 V CA -2.640 59.389 62.300 -0.451 0.000 0.989 249 V CB 2.383 33.615 31.823 -0.986 0.000 1.040 249 V HN 0.654 nan 8.190 nan 0.000 0.434 250 P HA 0.167 nan 4.420 nan 0.000 0.271 250 P C -0.399 176.903 177.300 0.003 0.000 1.216 250 P CA -0.193 62.907 63.100 -0.000 0.000 0.776 250 P CB 1.052 32.799 31.700 0.079 0.000 0.881 251 L N 2.921 124.142 121.223 -0.004 0.000 2.485 251 L HA 0.251 4.599 4.340 0.014 0.000 0.275 251 L C 1.558 178.458 176.870 0.049 0.000 1.207 251 L CA 2.010 56.859 54.840 0.015 0.000 0.855 251 L CB -0.984 41.083 42.059 0.013 0.000 1.114 251 L HN 0.862 nan 8.230 nan 0.000 0.485 252 G N 3.316 112.154 108.800 0.062 0.000 2.245 252 G HA2 -0.330 3.639 3.960 0.014 0.000 0.264 252 G HA3 -0.330 3.639 3.960 0.014 0.000 0.264 252 G C 0.805 175.725 174.900 0.034 0.000 0.985 252 G CA 0.598 45.732 45.100 0.056 0.000 0.625 252 G HN 0.616 nan 8.290 nan 0.000 0.536 253 K N 0.939 121.386 120.400 0.078 0.000 2.981 253 K HA 0.211 4.540 4.320 0.014 0.000 0.213 253 K C 1.356 178.093 176.600 0.230 0.000 1.154 253 K CA 0.326 56.686 56.287 0.121 0.000 1.111 253 K CB 0.302 32.993 32.500 0.319 0.000 0.975 253 K HN 0.641 nan 8.250 nan 0.000 0.462 254 E N -0.258 120.029 120.200 0.145 0.000 2.364 254 E HA -0.098 4.260 4.350 0.014 0.000 0.196 254 E C 0.711 177.508 176.600 0.329 0.000 0.990 254 E CA 0.401 56.947 56.400 0.244 0.000 0.886 254 E CB 0.187 29.948 29.700 0.102 0.000 0.866 254 E HN 0.206 nan 8.360 nan 0.000 0.493 255 Q N 0.152 120.038 119.800 0.143 0.000 2.515 255 Q HA -0.018 4.330 4.340 0.014 0.000 0.212 255 Q C 0.536 176.637 176.000 0.168 0.000 0.970 255 Q CA 0.722 56.606 55.803 0.135 0.000 0.941 255 Q CB -0.482 28.263 28.738 0.013 0.000 0.998 255 Q HN 0.290 nan 8.270 nan 0.000 0.518 256 Y N -1.126 119.311 120.300 0.228 0.000 2.490 256 Y HA 0.138 4.696 4.550 0.014 0.000 0.281 256 Y C -0.268 175.618 175.900 -0.024 0.000 1.174 256 Y CA -0.816 57.322 58.100 0.063 0.000 1.295 256 Y CB -0.018 38.416 38.460 -0.043 0.000 1.062 256 Y HN 0.038 nan 8.280 nan 0.000 0.522 257 Y N -0.359 120.137 120.300 0.327 0.000 2.393 257 Y HA 0.494 5.052 4.550 0.014 0.000 0.341 257 Y C 0.540 176.712 175.900 0.454 0.000 0.988 257 Y CA -1.372 56.957 58.100 0.382 0.000 1.078 257 Y CB 1.592 40.256 38.460 0.340 0.000 1.203 257 Y HN -0.176 nan 8.280 nan 0.000 0.453 258 T N -1.051 113.827 114.554 0.540 0.000 2.916 258 T HA 0.554 4.912 4.350 0.014 0.000 0.292 258 T C -0.917 173.665 174.700 -0.197 0.000 1.055 258 T CA -0.862 61.349 62.100 0.183 0.000 1.009 258 T CB 1.465 70.353 68.868 0.033 0.000 1.118 258 T HN 0.762 nan 8.240 nan 0.000 0.497 259 c N 2.417 120.622 118.600 -0.660 0.000 2.376 259 c HA 0.651 5.229 4.570 0.014 0.000 0.335 259 c C -0.627 173.055 174.090 -0.679 0.000 1.229 259 c CA -0.362 55.401 56.329 -0.942 0.000 1.867 259 c CB -0.347 41.529 42.510 -1.058 0.000 2.319 259 c HN 1.001 nan 8.230 nan 0.000 0.515 260 H N 4.113 122.969 119.070 -0.357 0.000 2.727 260 H HA 0.439 5.003 4.556 0.014 0.000 0.330 260 H C -0.951 174.133 175.328 -0.406 0.000 0.986 260 H CA -0.265 55.592 56.048 -0.318 0.000 1.251 260 H CB 1.748 31.442 29.762 -0.113 0.000 1.493 260 H HN 0.526 nan 8.280 nan 0.000 0.515 261 V N 4.729 124.372 119.914 -0.451 0.000 2.347 261 V HA 0.187 4.315 4.120 0.014 0.000 0.280 261 V C -0.726 175.061 176.094 -0.513 0.000 1.021 261 V CA -0.799 61.289 62.300 -0.354 0.000 0.847 261 V CB 0.465 32.156 31.823 -0.219 0.000 0.990 261 V HN 0.580 nan 8.190 nan 0.000 0.444 262 Y N 4.142 124.425 120.300 -0.027 0.000 2.417 262 Y HA 0.684 5.242 4.550 0.014 0.000 0.336 262 Y C 0.090 175.996 175.900 0.010 0.000 0.961 262 Y CA -0.314 57.781 58.100 -0.008 0.000 1.215 262 Y CB 1.002 39.451 38.460 -0.018 0.000 1.120 262 Y HN 0.806 nan 8.280 nan 0.000 0.499 263 H N 0.209 119.271 119.070 -0.013 0.000 2.980 263 H HA 0.245 4.809 4.556 0.014 0.000 0.367 263 H C 0.664 175.995 175.328 0.004 0.000 1.206 263 H CA -0.701 55.318 56.048 -0.048 0.000 1.126 263 H CB 1.832 31.512 29.762 -0.137 0.000 1.838 263 H HN 0.633 nan 8.280 nan 0.000 0.552 264 Q N 1.839 121.100 119.800 -0.899 0.000 2.152 264 Q HA -0.079 4.269 4.340 0.014 0.000 0.206 264 Q C 1.176 177.055 176.000 -0.202 0.000 0.985 264 Q CA 1.796 57.293 55.803 -0.510 0.000 0.863 264 Q CB -0.239 28.174 28.738 -0.540 0.000 0.904 264 Q HN 0.865 nan 8.270 nan 0.000 0.422 265 G N -0.500 108.309 108.800 0.016 0.000 3.181 265 G HA2 0.197 4.165 3.960 0.014 0.000 0.219 265 G HA3 0.197 4.165 3.960 0.014 0.000 0.219 265 G C 0.003 174.995 174.900 0.153 0.000 1.182 265 G CA -0.256 44.960 45.100 0.194 0.000 0.791 265 G HN 0.122 nan 8.290 nan 0.000 0.537 266 L N 0.895 122.185 121.223 0.110 0.000 2.313 266 L HA 0.283 4.631 4.340 0.014 0.000 0.273 266 L C -1.597 175.293 176.870 0.033 0.000 1.028 266 L CA -1.747 53.132 54.840 0.064 0.000 0.871 266 L CB 2.209 44.295 42.059 0.046 0.000 1.242 266 L HN -0.084 nan 8.230 nan 0.000 0.434 267 P HA -0.131 nan 4.420 nan 0.000 0.216 267 P C -0.272 177.040 177.300 0.021 0.000 1.150 267 P CA 1.285 64.397 63.100 0.021 0.000 0.843 267 P CB 0.335 32.046 31.700 0.019 0.000 0.787 268 E N -0.463 119.744 120.200 0.012 0.000 2.182 268 E HA 0.293 4.651 4.350 0.014 0.000 0.258 268 E C -2.494 174.087 176.600 -0.031 0.000 0.879 268 E CA -2.575 53.827 56.400 0.004 0.000 0.754 268 E CB 0.898 30.599 29.700 0.002 0.000 1.162 268 E HN 0.033 nan 8.360 nan 0.000 0.419 269 P HA -0.123 nan 4.420 nan 0.000 0.261 269 P C -0.353 176.823 177.300 -0.207 0.000 1.165 269 P CA 0.501 63.470 63.100 -0.218 0.000 0.759 269 P CB 0.463 31.977 31.700 -0.310 0.000 0.772 270 L N 3.006 124.083 121.223 -0.243 0.000 2.461 270 L HA 0.155 4.503 4.340 0.014 0.000 0.272 270 L C 0.523 177.225 176.870 -0.279 0.000 1.197 270 L CA 0.819 55.540 54.840 -0.197 0.000 0.836 270 L CB 0.246 42.206 42.059 -0.165 0.000 1.105 270 L HN 0.379 nan 8.230 nan 0.000 0.477 271 T N 4.436 118.844 114.554 -0.244 0.000 2.906 271 T HA 0.569 4.927 4.350 0.014 0.000 0.302 271 T C -0.748 173.804 174.700 -0.247 0.000 1.002 271 T CA -0.548 61.334 62.100 -0.364 0.000 0.988 271 T CB 1.127 69.823 68.868 -0.287 0.000 0.972 271 T HN 0.257 nan 8.240 nan 0.000 0.447 272 L N 1.164 122.225 121.223 -0.271 0.000 2.350 272 L HA 0.953 5.301 4.340 0.014 0.000 0.260 272 L C -0.274 176.557 176.870 -0.064 0.000 1.015 272 L CA -1.549 53.218 54.840 -0.123 0.000 0.821 272 L CB 1.152 43.180 42.059 -0.053 0.000 1.370 272 L HN 0.645 nan 8.230 nan 0.000 0.416 273 R N -1.249 119.297 120.500 0.077 0.000 2.885 273 R HA 0.665 5.013 4.340 0.014 0.000 0.260 273 R C -1.381 175.114 176.300 0.324 0.000 1.107 273 R CA -0.760 55.482 56.100 0.236 0.000 0.978 273 R CB 0.591 31.025 30.300 0.224 0.000 1.227 273 R HN 0.616 nan 8.270 nan 0.000 0.473 274 W N 1.964 123.374 121.300 0.182 0.000 2.150 274 W HA 0.143 4.810 4.660 0.012 0.000 0.341 274 W C -0.142 176.418 176.519 0.069 0.000 1.276 274 W CA -0.164 57.263 57.345 0.136 0.000 1.238 274 W CB 0.845 30.387 29.460 0.137 0.000 1.128 274 W HN 0.614 nan 8.180 nan 0.000 0.581 275 E N 6.973 126.773 120.200 -0.667 0.000 2.376 275 E HA 0.249 4.607 4.350 0.014 0.000 0.236 275 E C -1.989 173.855 176.600 -1.261 0.000 0.962 275 E CA -1.672 54.317 56.400 -0.684 0.000 0.768 275 E CB 0.214 29.718 29.700 -0.326 0.000 1.236 275 E HN 0.183 nan 8.360 nan 0.000 0.431 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.222 63.100 -1.463 0.000 0.800 276 P CB 0.000 31.324 31.700 -0.627 0.000 0.726