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 1rjz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RFISVGYVDN 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 TLRWEPPP 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.598 174.900 -0.504 0.000 0.946 1 G CA 0.000 44.971 45.100 -0.216 0.000 0.502 2 P HA 0.339 nan 4.420 nan 0.000 0.273 2 P C -0.922 175.952 177.300 -0.710 0.000 1.250 2 P CA 0.168 63.022 63.100 -0.410 0.000 0.793 2 P CB 0.933 32.533 31.700 -0.167 0.000 1.011 3 H N -1.662 117.419 119.070 0.018 0.000 2.942 3 H HA 0.603 5.159 4.556 0.001 0.000 0.316 3 H C -0.424 174.935 175.328 0.052 0.000 1.323 3 H CA -0.502 55.559 56.048 0.022 0.000 1.144 3 H CB 1.780 31.545 29.762 0.005 0.000 1.866 3 H HN 0.607 nan 8.280 nan 0.000 0.545 4 S N 0.516 116.337 115.700 0.203 0.000 2.578 4 S HA 0.375 4.846 4.470 0.001 0.000 0.285 4 S C -1.934 172.743 174.600 0.129 0.000 1.126 4 S CA -0.905 57.396 58.200 0.167 0.000 0.878 4 S CB 1.578 64.881 63.200 0.171 0.000 1.091 4 S HN 0.459 nan 8.310 nan 0.000 0.450 5 L N 2.118 123.426 121.223 0.140 0.000 2.372 5 L HA 0.784 5.125 4.340 0.001 0.000 0.273 5 L C -0.735 176.197 176.870 0.103 0.000 0.989 5 L CA -0.142 54.746 54.840 0.080 0.000 0.841 5 L CB 1.100 43.245 42.059 0.144 0.000 1.225 5 L HN 0.886 nan 8.230 nan 0.000 0.414 6 R N 4.032 124.569 120.500 0.062 0.000 2.795 6 R HA 0.577 4.918 4.340 0.001 0.000 0.275 6 R C -1.687 174.667 176.300 0.090 0.000 0.981 6 R CA -0.727 55.468 56.100 0.158 0.000 0.917 6 R CB 2.043 32.509 30.300 0.277 0.000 1.202 6 R HN 0.476 nan 8.270 nan 0.000 0.469 7 Y N 0.936 121.498 120.300 0.436 0.000 2.341 7 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 7 Y C -0.674 175.494 175.900 0.447 0.000 0.965 7 Y CA -0.743 57.603 58.100 0.410 0.000 1.108 7 Y CB 1.445 40.043 38.460 0.230 0.000 1.180 7 Y HN 0.390 nan 8.280 nan 0.000 0.458 8 F N 3.251 123.391 119.950 0.317 0.000 2.308 8 F HA 0.450 4.977 4.527 -0.000 0.000 0.370 8 F C -0.321 175.537 175.800 0.098 0.000 1.100 8 F CA -1.209 56.910 58.000 0.199 0.000 1.108 8 F CB 0.689 39.841 39.000 0.253 0.000 1.293 8 F HN 0.093 nan 8.300 nan 0.000 0.478 9 V N 2.806 122.791 119.914 0.118 0.000 2.472 9 V HA 0.613 4.734 4.120 0.001 0.000 0.290 9 V C 0.028 176.091 176.094 -0.050 0.000 1.037 9 V CA -0.395 61.846 62.300 -0.098 0.000 0.908 9 V CB 1.921 33.616 31.823 -0.213 0.000 0.985 9 V HN 0.696 nan 8.190 nan 0.000 0.454 10 T N 3.457 117.905 114.554 -0.176 0.000 2.916 10 T HA 0.744 5.095 4.350 0.001 0.000 0.298 10 T C -0.550 174.165 174.700 0.025 0.000 1.031 10 T CA -0.419 61.688 62.100 0.011 0.000 0.993 10 T CB 1.761 70.647 68.868 0.030 0.000 1.045 10 T HN 0.931 nan 8.240 nan 0.000 0.454 11 A N 2.505 125.503 122.820 0.298 0.000 2.357 11 A HA 0.728 5.049 4.320 0.001 0.000 0.295 11 A C -0.833 176.921 177.584 0.284 0.000 1.121 11 A CA -0.635 51.646 52.037 0.407 0.000 0.742 11 A CB 0.931 20.396 19.000 0.776 0.000 1.181 11 A HN 0.673 nan 8.150 nan 0.000 0.454 12 V N 3.100 123.134 119.914 0.200 0.000 2.334 12 V HA 0.411 4.531 4.120 0.001 0.000 0.281 12 V C 0.660 176.827 176.094 0.122 0.000 1.016 12 V CA -0.424 61.959 62.300 0.139 0.000 0.832 12 V CB 1.195 33.068 31.823 0.083 0.000 0.999 12 V HN 1.016 nan 8.190 nan 0.000 0.439 13 S N 5.265 121.040 115.700 0.124 0.000 2.531 13 S HA 0.403 4.874 4.470 0.001 0.000 0.279 13 S C 0.131 174.759 174.600 0.046 0.000 1.305 13 S CA -0.521 57.738 58.200 0.098 0.000 1.058 13 S CB 0.370 63.644 63.200 0.123 0.000 0.899 13 S HN 0.723 nan 8.310 nan 0.000 0.493 14 R N 2.646 123.168 120.500 0.038 0.000 2.868 14 R HA 0.307 4.648 4.340 0.001 0.000 0.289 14 R C -2.651 173.656 176.300 0.010 0.000 1.443 14 R CA -1.857 54.251 56.100 0.013 0.000 1.651 14 R CB 0.653 30.963 30.300 0.017 0.000 1.242 14 R HN 0.586 nan 8.270 nan 0.000 0.621 15 P HA -0.116 nan 4.420 nan 0.000 0.262 15 P C 0.832 178.133 177.300 0.001 0.000 1.182 15 P CA 1.419 64.523 63.100 0.008 0.000 0.761 15 P CB 1.171 32.875 31.700 0.006 0.000 0.795 16 G N 3.261 112.064 108.800 0.004 0.000 3.206 16 G HA2 -0.352 3.609 3.960 0.001 0.000 0.217 16 G HA3 -0.352 3.609 3.960 0.001 0.000 0.217 16 G C 1.091 175.991 174.900 0.001 0.000 1.350 16 G CA 0.226 45.327 45.100 0.001 0.000 0.836 16 G HN 0.478 nan 8.290 nan 0.000 0.548 17 L N 2.021 123.244 121.223 0.000 0.000 2.349 17 L HA 0.337 4.677 4.340 0.001 0.000 0.220 17 L C 1.793 178.666 176.870 0.004 0.000 1.130 17 L CA 1.437 56.277 54.840 0.001 0.000 0.791 17 L CB -0.913 41.146 42.059 -0.000 0.000 0.918 17 L HN 1.483 nan 8.230 nan 0.000 0.444 18 G N -1.004 107.802 108.800 0.009 0.000 2.293 18 G HA2 -0.086 3.875 3.960 0.001 0.000 0.282 18 G HA3 -0.086 3.875 3.960 0.001 0.000 0.282 18 G C -1.054 173.859 174.900 0.021 0.000 1.299 18 G CA -0.883 44.224 45.100 0.012 0.000 1.018 18 G HN -0.098 nan 8.290 nan 0.000 0.478 19 E N 1.014 121.228 120.200 0.024 0.000 2.418 19 E HA 0.323 4.674 4.350 0.001 0.000 0.261 19 E C -2.022 174.611 176.600 0.054 0.000 1.070 19 E CA -0.873 55.549 56.400 0.036 0.000 0.931 19 E CB 0.301 30.020 29.700 0.032 0.000 0.954 19 E HN 0.194 nan 8.360 nan 0.000 0.439 20 P HA 0.026 nan 4.420 nan 0.000 0.268 20 P C -0.137 177.245 177.300 0.137 0.000 1.204 20 P CA 0.048 63.214 63.100 0.110 0.000 0.768 20 P CB 0.431 32.216 31.700 0.141 0.000 0.842 21 R N 3.700 124.277 120.500 0.128 0.000 2.288 21 R HA 0.255 4.596 4.340 0.001 0.000 0.330 21 R C -1.027 175.395 176.300 0.203 0.000 1.069 21 R CA -0.339 55.837 56.100 0.126 0.000 0.941 21 R CB -1.145 29.197 30.300 0.070 0.000 0.998 21 R HN 0.415 nan 8.270 nan 0.000 0.452 22 F N 5.632 125.621 119.950 0.065 0.000 2.415 22 F HA 0.493 5.021 4.527 0.002 0.000 0.348 22 F C -0.383 175.471 175.800 0.089 0.000 1.119 22 F CA -0.925 57.121 58.000 0.078 0.000 1.069 22 F CB 0.789 39.847 39.000 0.097 0.000 1.124 22 F HN 0.371 nan 8.300 nan 0.000 0.472 23 I N 5.394 125.634 120.570 -0.550 0.000 2.503 23 I HA 0.158 4.329 4.170 0.001 0.000 0.282 23 I C -0.775 175.052 176.117 -0.483 0.000 1.059 23 I CA -0.458 60.626 61.300 -0.360 0.000 1.081 23 I CB 1.753 39.666 38.000 -0.145 0.000 1.210 23 I HN 0.470 nan 8.210 nan 0.000 0.450 24 S N 5.478 120.962 115.700 -0.360 0.000 2.442 24 S HA 0.686 5.156 4.470 0.001 0.000 0.297 24 S C -0.660 174.001 174.600 0.101 0.000 1.131 24 S CA -0.396 57.698 58.200 -0.176 0.000 1.092 24 S CB 1.034 64.148 63.200 -0.144 0.000 0.998 24 S HN 0.319 nan 8.310 nan 0.000 0.478 25 V N 4.547 124.547 119.914 0.144 0.000 2.443 25 V HA 0.598 4.719 4.120 0.001 0.000 0.293 25 V C 0.687 176.827 176.094 0.076 0.000 1.021 25 V CA -0.739 61.592 62.300 0.052 0.000 0.848 25 V CB 1.497 33.307 31.823 -0.021 0.000 0.998 25 V HN 0.938 nan 8.190 nan 0.000 0.424 26 G N 3.454 112.189 108.800 -0.108 0.000 2.356 26 G HA2 0.583 4.544 3.960 0.001 0.000 0.298 26 G HA3 0.583 4.544 3.960 0.001 0.000 0.298 26 G C -1.399 173.406 174.900 -0.159 0.000 1.145 26 G CA -0.161 44.853 45.100 -0.143 0.000 0.850 26 G HN 0.504 nan 8.290 nan 0.000 0.487 27 Y N 0.771 121.162 120.300 0.151 0.000 2.409 27 Y HA 0.479 5.029 4.550 -0.001 0.000 0.343 27 Y C -0.063 175.864 175.900 0.045 0.000 0.973 27 Y CA -0.815 57.375 58.100 0.150 0.000 1.064 27 Y CB 2.802 41.228 38.460 -0.057 0.000 1.207 27 Y HN 0.322 nan 8.280 nan 0.000 0.452 28 V N 3.074 123.056 119.914 0.114 0.000 2.350 28 V HA 0.252 4.372 4.120 0.001 0.000 0.285 28 V C -0.913 175.243 176.094 0.104 0.000 1.014 28 V CA -1.120 61.151 62.300 -0.049 0.000 0.831 28 V CB 1.046 32.712 31.823 -0.261 0.000 1.000 28 V HN 0.904 nan 8.190 nan 0.000 0.433 29 D N 4.163 124.631 120.400 0.114 0.000 2.716 29 D HA -0.182 4.459 4.640 0.001 0.000 0.239 29 D C 0.726 177.104 176.300 0.131 0.000 1.125 29 D CA 0.918 54.994 54.000 0.126 0.000 0.681 29 D CB -1.100 39.785 40.800 0.143 0.000 1.070 29 D HN 0.765 nan 8.370 nan 0.000 0.432 30 N N -1.563 117.208 118.700 0.119 0.000 2.714 30 N HA -0.210 4.531 4.740 0.001 0.000 0.250 30 N C -0.766 174.894 175.510 0.250 0.000 1.117 30 N CA 1.678 54.776 53.050 0.080 0.000 0.719 30 N CB -0.898 37.585 38.487 -0.006 0.000 1.081 30 N HN 0.392 nan 8.380 nan 0.000 0.557 31 T N 0.658 115.424 114.554 0.355 0.000 2.864 31 T HA 0.148 4.499 4.350 0.001 0.000 0.299 31 T C -0.017 174.867 174.700 0.308 0.000 1.011 31 T CA -0.498 61.823 62.100 0.368 0.000 0.975 31 T CB 1.888 70.963 68.868 0.344 0.000 0.962 31 T HN 0.088 nan 8.240 nan 0.000 0.448 32 E N 2.530 122.811 120.200 0.136 0.000 2.529 32 E HA 0.016 4.366 4.350 0.001 0.000 0.259 32 E C 0.116 176.701 176.600 -0.024 0.000 0.966 32 E CA 0.369 56.592 56.400 -0.296 0.000 0.937 32 E CB 0.288 29.769 29.700 -0.365 0.000 0.923 32 E HN 0.674 nan 8.360 nan 0.000 0.468 33 F N 3.440 123.186 119.950 -0.341 0.000 2.819 33 F HA 0.240 4.768 4.527 0.001 0.000 0.325 33 F C -0.440 175.162 175.800 -0.330 0.000 1.041 33 F CA -0.288 57.471 58.000 -0.402 0.000 1.184 33 F CB 0.162 38.838 39.000 -0.541 0.000 1.019 33 F HN 0.128 nan 8.300 nan 0.000 0.590 34 V N -0.457 118.901 119.914 -0.927 0.000 3.147 34 V HA 0.776 4.896 4.120 0.001 0.000 0.306 34 V C -1.000 174.881 176.094 -0.355 0.000 1.209 34 V CA -1.178 60.712 62.300 -0.685 0.000 1.023 34 V CB 1.958 33.122 31.823 -1.098 0.000 1.059 34 V HN 0.518 nan 8.190 nan 0.000 0.435 35 R N 1.586 122.078 120.500 -0.012 0.000 2.604 35 R HA 0.626 4.967 4.340 0.001 0.000 0.261 35 R C -2.609 173.941 176.300 0.416 0.000 1.080 35 R CA -0.481 55.722 56.100 0.171 0.000 0.917 35 R CB 2.280 32.576 30.300 -0.007 0.000 1.252 35 R HN 0.905 nan 8.270 nan 0.000 0.456 36 F N 2.514 122.545 119.950 0.136 0.000 2.579 36 F HA 0.608 5.136 4.527 0.002 0.000 0.324 36 F C -1.275 174.468 175.800 -0.095 0.000 1.058 36 F CA -0.455 57.476 58.000 -0.116 0.000 0.944 36 F CB 2.093 40.809 39.000 -0.473 0.000 1.245 36 F HN 0.526 nan 8.300 nan 0.000 0.477 37 D N 1.635 121.475 120.400 -0.934 0.000 2.419 37 D HA 0.110 4.751 4.640 0.001 0.000 0.219 37 D C 0.214 176.128 176.300 -0.644 0.000 1.349 37 D CA 0.274 53.967 54.000 -0.513 0.000 0.964 37 D CB 1.670 42.302 40.800 -0.280 0.000 1.463 37 D HN 0.569 nan 8.370 nan 0.000 0.573 38 S N 2.529 118.063 115.700 -0.277 0.000 2.368 38 S HA -0.209 4.262 4.470 0.001 0.000 0.225 38 S C 1.182 175.717 174.600 -0.109 0.000 1.030 38 S CA 1.117 59.253 58.200 -0.107 0.000 0.999 38 S CB -0.155 63.156 63.200 0.184 0.000 0.844 38 S HN 0.433 nan 8.310 nan 0.000 0.459 39 D N 2.138 122.494 120.400 -0.075 0.000 2.644 39 D HA 0.469 5.109 4.640 0.001 0.000 0.252 39 D C 0.043 176.287 176.300 -0.093 0.000 1.254 39 D CA 0.374 54.338 54.000 -0.059 0.000 0.884 39 D CB -0.493 40.288 40.800 -0.031 0.000 1.034 39 D HN 0.614 nan 8.370 nan 0.000 0.473 40 A N -0.275 122.461 122.820 -0.139 0.000 2.384 40 A HA 0.427 4.747 4.320 0.001 0.000 0.312 40 A C 1.113 178.628 177.584 -0.115 0.000 1.113 40 A CA -0.692 51.260 52.037 -0.141 0.000 0.779 40 A CB 1.081 19.958 19.000 -0.205 0.000 1.307 40 A HN 0.228 nan 8.150 nan 0.000 0.436 41 E N 0.795 120.940 120.200 -0.092 0.000 2.054 41 E HA -0.252 4.098 4.350 0.001 0.000 0.225 41 E C 0.255 176.815 176.600 -0.067 0.000 1.048 41 E CA 1.732 58.091 56.400 -0.069 0.000 0.899 41 E CB -0.043 29.619 29.700 -0.063 0.000 0.801 41 E HN 0.553 nan 8.360 nan 0.000 0.495 42 N N 0.551 119.206 118.700 -0.076 0.000 2.804 42 N HA 0.131 4.871 4.740 0.001 0.000 0.251 42 N C -2.784 172.674 175.510 -0.086 0.000 1.250 42 N CA -2.138 50.877 53.050 -0.059 0.000 0.820 42 N CB 0.805 39.270 38.487 -0.037 0.000 1.156 42 N HN -0.122 nan 8.380 nan 0.000 0.512 43 P HA -0.070 nan 4.420 nan 0.000 0.255 43 P C -0.728 176.532 177.300 -0.067 0.000 1.151 43 P CA 0.657 63.577 63.100 -0.300 0.000 0.767 43 P CB 0.451 31.944 31.700 -0.344 0.000 0.736 44 R N 2.191 122.630 120.500 -0.103 0.000 2.710 44 R HA 0.374 4.714 4.340 0.001 0.000 0.270 44 R C -0.724 175.696 176.300 0.200 0.000 1.021 44 R CA -0.802 55.376 56.100 0.128 0.000 0.889 44 R CB 1.437 31.774 30.300 0.062 0.000 1.243 44 R HN 0.381 nan 8.270 nan 0.000 0.464 45 Y N 1.493 121.982 120.300 0.314 0.000 2.436 45 Y HA 0.101 4.651 4.550 0.000 0.000 0.336 45 Y C 0.223 176.230 175.900 0.178 0.000 1.049 45 Y CA 0.069 58.377 58.100 0.346 0.000 1.294 45 Y CB 0.885 39.610 38.460 0.442 0.000 1.179 45 Y HN 0.218 nan 8.280 nan 0.000 0.520 46 E N 6.693 127.050 120.200 0.262 0.000 2.212 46 E HA 0.302 4.652 4.350 0.001 0.000 0.268 46 E C -2.627 173.933 176.600 -0.065 0.000 0.902 46 E CA -2.341 53.976 56.400 -0.138 0.000 0.779 46 E CB 1.606 31.228 29.700 -0.130 0.000 1.172 46 E HN 0.353 nan 8.360 nan 0.000 0.409 47 P HA 0.208 nan 4.420 nan 0.000 0.275 47 P C 0.159 177.395 177.300 -0.108 0.000 1.227 47 P CA -0.269 62.834 63.100 0.005 0.000 0.781 47 P CB 1.226 32.937 31.700 0.018 0.000 0.906 48 R N 1.245 121.654 120.500 -0.152 0.000 2.344 48 R HA 0.333 4.673 4.340 0.001 0.000 0.209 48 R C 0.574 176.784 176.300 -0.150 0.000 0.886 48 R CA 0.030 56.043 56.100 -0.145 0.000 1.040 48 R CB 0.048 30.251 30.300 -0.162 0.000 1.114 48 R HN 0.520 nan 8.270 nan 0.000 0.547 49 A N 1.635 124.297 122.820 -0.264 0.000 2.304 49 A HA 0.458 4.779 4.320 0.001 0.000 0.314 49 A C 0.711 178.077 177.584 -0.363 0.000 1.187 49 A CA -0.622 51.202 52.037 -0.355 0.000 0.810 49 A CB 1.316 19.883 19.000 -0.722 0.000 1.183 49 A HN -0.135 nan 8.150 nan 0.000 0.487 50 R N 2.253 122.690 120.500 -0.105 0.000 2.178 50 R HA -0.206 4.135 4.340 0.001 0.000 0.257 50 R C 1.809 178.153 176.300 0.073 0.000 1.163 50 R CA 2.276 58.378 56.100 0.003 0.000 0.981 50 R CB -0.510 29.836 30.300 0.076 0.000 0.878 50 R HN 1.013 nan 8.270 nan 0.000 0.454 51 W N -1.165 120.191 121.300 0.093 0.000 2.632 51 W HA -0.045 4.616 4.660 0.001 0.000 0.248 51 W C 0.799 177.406 176.519 0.146 0.000 1.259 51 W CA 0.092 57.496 57.345 0.098 0.000 1.288 51 W CB -0.636 28.868 29.460 0.074 0.000 1.136 51 W HN -0.062 nan 8.180 nan 0.000 0.640 52 M N 1.401 120.953 119.600 -0.081 0.000 2.541 52 M HA -0.010 4.471 4.480 0.001 0.000 0.252 52 M C 1.537 178.015 176.300 0.296 0.000 1.125 52 M CA 0.809 56.139 55.300 0.051 0.000 1.091 52 M CB -0.763 31.804 32.600 -0.054 0.000 1.420 52 M HN 0.130 nan 8.290 nan 0.000 0.486 53 E N -0.042 120.296 120.200 0.231 0.000 2.516 53 E HA -0.146 4.205 4.350 0.001 0.000 0.199 53 E C 1.286 178.033 176.600 0.246 0.000 1.069 53 E CA 0.369 56.917 56.400 0.247 0.000 0.876 53 E CB -0.152 29.619 29.700 0.117 0.000 0.843 53 E HN 0.626 nan 8.360 nan 0.000 0.530 54 Q N 0.589 120.526 119.800 0.229 0.000 2.472 54 Q HA -0.020 4.320 4.340 0.001 0.000 0.208 54 Q C 0.161 176.259 176.000 0.163 0.000 0.958 54 Q CA 0.493 56.404 55.803 0.180 0.000 0.932 54 Q CB 0.338 29.182 28.738 0.178 0.000 1.007 54 Q HN 0.157 nan 8.270 nan 0.000 0.508 55 E N 0.543 120.865 120.200 0.203 0.000 2.249 55 E HA 0.245 4.596 4.350 0.001 0.000 0.280 55 E C 0.055 176.842 176.600 0.312 0.000 1.016 55 E CA -0.133 56.336 56.400 0.115 0.000 0.830 55 E CB 1.283 30.837 29.700 -0.243 0.000 1.081 55 E HN 0.183 nan 8.360 nan 0.000 0.395 56 G N 2.718 111.658 108.800 0.233 0.000 2.651 56 G HA2 0.117 4.078 3.960 0.001 0.000 0.260 56 G HA3 0.117 4.078 3.960 0.001 0.000 0.260 56 G C -1.426 173.731 174.900 0.428 0.000 1.216 56 G CA -0.870 44.401 45.100 0.285 0.000 0.913 56 G HN 0.342 nan 8.290 nan 0.000 0.535 57 P HA -0.027 nan 4.420 nan 0.000 0.236 57 P C 0.628 178.117 177.300 0.314 0.000 1.172 57 P CA 0.831 64.161 63.100 0.383 0.000 0.759 57 P CB 0.528 32.362 31.700 0.223 0.000 0.843 58 E N -0.486 119.869 120.200 0.257 0.000 2.022 58 E HA -0.123 4.227 4.350 0.001 0.000 0.190 58 E C 1.973 178.681 176.600 0.180 0.000 0.973 58 E CA 0.761 57.275 56.400 0.191 0.000 0.816 58 E CB -1.533 28.267 29.700 0.166 0.000 0.781 58 E HN 0.110 nan 8.360 nan 0.000 0.456 59 Y N 0.273 120.593 120.300 0.035 0.000 2.038 59 Y HA -0.369 4.182 4.550 0.000 0.000 0.266 59 Y C 1.931 177.744 175.900 -0.144 0.000 1.220 59 Y CA 2.337 60.371 58.100 -0.110 0.000 1.107 59 Y CB -0.789 37.489 38.460 -0.303 0.000 0.932 59 Y HN 0.146 nan 8.280 nan 0.000 0.500 60 W N 0.193 121.579 121.300 0.143 0.000 2.333 60 W HA -0.212 4.448 4.660 0.001 0.000 0.316 60 W C 2.615 179.143 176.519 0.015 0.000 1.215 60 W CA 1.481 58.863 57.345 0.062 0.000 1.278 60 W CB -0.850 28.705 29.460 0.158 0.000 1.154 60 W HN 0.174 nan 8.180 nan 0.000 0.486 61 E N 1.127 121.476 120.200 0.249 0.000 2.023 61 E HA -0.269 4.081 4.350 0.001 0.000 0.196 61 E C 2.152 178.777 176.600 0.042 0.000 1.003 61 E CA 2.085 58.567 56.400 0.136 0.000 0.809 61 E CB -0.508 29.264 29.700 0.120 0.000 0.755 61 E HN 0.174 nan 8.360 nan 0.000 0.449 62 R N 0.030 120.530 120.500 -0.000 0.000 2.096 62 R HA -0.174 4.167 4.340 0.001 0.000 0.240 62 R C 2.121 178.338 176.300 -0.138 0.000 1.139 62 R CA 1.860 57.925 56.100 -0.058 0.000 0.952 62 R CB -0.199 30.076 30.300 -0.042 0.000 0.854 62 R HN 0.153 nan 8.270 nan 0.000 0.436 63 E N -0.280 119.772 120.200 -0.245 0.000 2.150 63 E HA -0.102 4.248 4.350 0.001 0.000 0.193 63 E C 1.974 178.549 176.600 -0.042 0.000 0.985 63 E CA 1.549 57.814 56.400 -0.225 0.000 0.814 63 E CB -0.197 29.180 29.700 -0.537 0.000 0.752 63 E HN 0.412 nan 8.360 nan 0.000 0.466 64 T N 1.691 116.249 114.554 0.006 0.000 2.737 64 T HA -0.125 4.226 4.350 0.001 0.000 0.265 64 T C 1.754 176.330 174.700 -0.208 0.000 1.038 64 T CA 0.950 62.998 62.100 -0.086 0.000 1.144 64 T CB -0.050 68.875 68.868 0.095 0.000 0.866 64 T HN 0.046 nan 8.240 nan 0.000 0.434 65 Q N 0.789 120.516 119.800 -0.121 0.000 2.226 65 Q HA -0.009 4.332 4.340 0.001 0.000 0.204 65 Q C 2.187 178.068 176.000 -0.199 0.000 0.975 65 Q CA 1.152 56.876 55.803 -0.132 0.000 0.866 65 Q CB -0.222 28.472 28.738 -0.073 0.000 0.915 65 Q HN 0.470 nan 8.270 nan 0.000 0.440 66 K N -0.173 120.095 120.400 -0.220 0.000 2.167 66 K HA 0.019 4.340 4.320 0.001 0.000 0.203 66 K C 1.916 178.304 176.600 -0.354 0.000 1.052 66 K CA 0.768 56.913 56.287 -0.236 0.000 0.956 66 K CB 0.109 32.486 32.500 -0.205 0.000 0.735 66 K HN 0.110 nan 8.250 nan 0.000 0.451 67 A N 1.598 124.104 122.820 -0.524 0.000 1.898 67 A HA -0.162 4.159 4.320 0.001 0.000 0.216 67 A C 1.806 178.846 177.584 -0.907 0.000 1.181 67 A CA 1.428 52.965 52.037 -0.835 0.000 0.620 67 A CB -0.236 17.821 19.000 -1.571 0.000 0.819 67 A HN 0.229 nan 8.150 nan 0.000 0.442 68 K N -0.753 119.220 120.400 -0.711 0.000 2.148 68 K HA -0.063 4.257 4.320 0.001 0.000 0.204 68 K C 2.024 178.392 176.600 -0.387 0.000 1.050 68 K CA 0.947 56.953 56.287 -0.468 0.000 0.942 68 K CB -0.313 32.050 32.500 -0.229 0.000 0.724 68 K HN 0.468 nan 8.250 nan 0.000 0.446 69 G N 1.279 109.882 108.800 -0.329 0.000 2.421 69 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 69 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 69 G C 1.332 176.084 174.900 -0.247 0.000 1.143 69 G CA 0.388 45.349 45.100 -0.232 0.000 0.784 69 G HN 0.180 nan 8.290 nan 0.000 0.541 70 N N 0.430 118.922 118.700 -0.347 0.000 2.250 70 N HA -0.047 4.693 4.740 0.001 0.000 0.181 70 N C 1.985 177.173 175.510 -0.537 0.000 1.017 70 N CA 0.856 53.733 53.050 -0.287 0.000 0.866 70 N CB -0.174 38.161 38.487 -0.253 0.000 0.985 70 N HN 0.554 nan 8.380 nan 0.000 0.429 71 E N 1.039 120.585 120.200 -1.089 0.000 2.033 71 E HA -0.221 4.129 4.350 0.001 0.000 0.199 71 E C 1.551 177.889 176.600 -0.437 0.000 1.011 71 E CA 1.230 56.829 56.400 -1.336 0.000 0.815 71 E CB 0.180 29.261 29.700 -1.032 0.000 0.755 71 E HN 0.232 nan 8.360 nan 0.000 0.451 72 Q N 0.152 119.785 119.800 -0.278 0.000 2.084 72 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 72 Q C 2.438 178.418 176.000 -0.034 0.000 0.978 72 Q CA 1.353 57.087 55.803 -0.115 0.000 0.844 72 Q CB -0.345 28.332 28.738 -0.102 0.000 0.898 72 Q HN 0.196 nan 8.270 nan 0.000 0.426 73 S N 0.502 116.199 115.700 -0.005 0.000 2.368 73 S HA -0.076 4.394 4.470 0.001 0.000 0.225 73 S C 1.711 176.383 174.600 0.119 0.000 1.030 73 S CA 0.871 59.110 58.200 0.065 0.000 0.999 73 S CB -0.361 62.905 63.200 0.111 0.000 0.844 73 S HN 0.315 nan 8.310 nan 0.000 0.459 74 F N 1.526 121.448 119.950 -0.047 0.000 2.216 74 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 74 F C 2.589 178.403 175.800 0.023 0.000 1.085 74 F CA 1.172 59.196 58.000 0.041 0.000 1.326 74 F CB -0.102 38.974 39.000 0.127 0.000 1.027 74 F HN 0.097 nan 8.300 nan 0.000 0.497 75 R N 0.273 120.860 120.500 0.144 0.000 2.096 75 R HA -0.135 4.205 4.340 0.001 0.000 0.235 75 R C 1.910 178.219 176.300 0.016 0.000 1.127 75 R CA 1.584 57.729 56.100 0.074 0.000 0.968 75 R CB -0.401 29.919 30.300 0.033 0.000 0.861 75 R HN 0.163 nan 8.270 nan 0.000 0.440 76 V N 1.443 121.351 119.914 -0.010 0.000 2.283 76 V HA -0.204 3.916 4.120 0.001 0.000 0.243 76 V C 1.767 177.798 176.094 -0.106 0.000 1.039 76 V CA 1.949 64.217 62.300 -0.053 0.000 1.016 76 V CB -0.539 31.254 31.823 -0.050 0.000 0.650 76 V HN 0.346 nan 8.190 nan 0.000 0.449 77 D N 0.432 120.752 120.400 -0.133 0.000 2.126 77 D HA -0.220 4.421 4.640 0.001 0.000 0.190 77 D C 2.159 178.308 176.300 -0.252 0.000 1.001 77 D CA 1.560 55.418 54.000 -0.236 0.000 0.841 77 D CB -0.385 40.213 40.800 -0.337 0.000 0.949 77 D HN 0.324 nan 8.370 nan 0.000 0.446 78 L N 0.393 121.529 121.223 -0.146 0.000 2.043 78 L HA -0.212 4.128 4.340 0.001 0.000 0.212 78 L C 2.746 179.558 176.870 -0.096 0.000 1.075 78 L CA 1.334 56.130 54.840 -0.073 0.000 0.752 78 L CB -0.235 41.862 42.059 0.064 0.000 0.891 78 L HN 0.002 nan 8.230 nan 0.000 0.432 79 R N -0.871 119.574 120.500 -0.092 0.000 2.081 79 R HA -0.133 4.207 4.340 0.001 0.000 0.235 79 R C 2.255 178.440 176.300 -0.191 0.000 1.131 79 R CA 1.934 57.975 56.100 -0.097 0.000 0.960 79 R CB -0.625 29.629 30.300 -0.077 0.000 0.856 79 R HN 0.421 nan 8.270 nan 0.000 0.436 80 T N 1.883 116.269 114.554 -0.280 0.000 2.652 80 T HA -0.123 4.227 4.350 0.001 0.000 0.267 80 T C 1.920 176.232 174.700 -0.647 0.000 1.039 80 T CA 1.108 62.920 62.100 -0.480 0.000 1.153 80 T CB -0.246 68.312 68.868 -0.516 0.000 0.863 80 T HN 0.155 nan 8.240 nan 0.000 0.428 81 L N 0.430 121.337 121.223 -0.526 0.000 2.191 81 L HA -0.021 4.320 4.340 0.001 0.000 0.212 81 L C 2.488 179.288 176.870 -0.115 0.000 1.103 81 L CA 0.948 55.537 54.840 -0.418 0.000 0.769 81 L CB -0.685 40.866 42.059 -0.847 0.000 0.908 81 L HN 0.274 nan 8.230 nan 0.000 0.438 82 L N -0.503 120.644 121.223 -0.127 0.000 2.201 82 L HA -0.116 4.225 4.340 0.001 0.000 0.212 82 L C 2.550 179.409 176.870 -0.018 0.000 1.105 82 L CA 1.068 55.893 54.840 -0.024 0.000 0.775 82 L CB -0.823 41.229 42.059 -0.011 0.000 0.913 82 L HN 0.305 nan 8.230 nan 0.000 0.440 83 G N -1.010 107.710 108.800 -0.133 0.000 2.424 83 G HA2 -0.256 3.704 3.960 0.001 0.000 0.214 83 G HA3 -0.256 3.704 3.960 0.001 0.000 0.214 83 G C 1.239 176.120 174.900 -0.033 0.000 1.202 83 G CA 0.259 45.285 45.100 -0.124 0.000 0.793 83 G HN 0.144 nan 8.290 nan 0.000 0.534 84 Y N 0.364 120.596 120.300 -0.113 0.000 2.114 84 Y HA -0.128 4.423 4.550 0.001 0.000 0.282 84 Y C 2.296 178.040 175.900 -0.260 0.000 1.165 84 Y CA 0.538 58.495 58.100 -0.238 0.000 1.148 84 Y CB -1.043 37.186 38.460 -0.385 0.000 0.972 84 Y HN 0.334 nan 8.280 nan 0.000 0.504 85 Y N -0.093 120.272 120.300 0.108 0.000 2.470 85 Y HA 0.111 4.663 4.550 0.003 0.000 0.284 85 Y C 0.824 176.750 175.900 0.042 0.000 1.188 85 Y CA -0.181 57.966 58.100 0.078 0.000 1.269 85 Y CB -0.688 37.836 38.460 0.106 0.000 1.094 85 Y HN 0.109 nan 8.280 nan 0.000 0.518 86 N N 2.111 120.893 118.700 0.137 0.000 2.678 86 N HA -0.247 4.493 4.740 0.001 0.000 0.268 86 N C -1.160 174.408 175.510 0.097 0.000 1.010 86 N CA 0.605 53.707 53.050 0.086 0.000 0.784 86 N CB -0.638 37.886 38.487 0.063 0.000 0.905 86 N HN 0.515 nan 8.380 nan 0.000 0.552 87 Q N -0.034 119.822 119.800 0.094 0.000 2.345 87 Q HA 0.450 4.790 4.340 0.001 0.000 0.268 87 Q C 0.102 176.159 176.000 0.096 0.000 1.054 87 Q CA -0.808 55.054 55.803 0.098 0.000 0.835 87 Q CB 1.527 30.310 28.738 0.074 0.000 1.339 87 Q HN 0.538 nan 8.270 nan 0.000 0.447 88 S N 0.847 116.609 115.700 0.103 0.000 2.573 88 S HA 0.065 4.535 4.470 0.001 0.000 0.277 88 S C 0.379 175.038 174.600 0.098 0.000 1.346 88 S CA -0.307 57.942 58.200 0.081 0.000 1.034 88 S CB 0.599 63.836 63.200 0.061 0.000 0.879 88 S HN 0.597 nan 8.310 nan 0.000 0.528 89 K N 1.475 121.914 120.400 0.065 0.000 2.546 89 K HA 0.136 4.456 4.320 0.001 0.000 0.198 89 K C 1.110 177.740 176.600 0.050 0.000 1.028 89 K CA 0.392 56.717 56.287 0.063 0.000 1.150 89 K CB -0.192 32.331 32.500 0.038 0.000 0.876 89 K HN 0.821 nan 8.250 nan 0.000 0.508 90 G N 0.457 109.283 108.800 0.044 0.000 3.651 90 G HA2 0.178 4.139 3.960 0.001 0.000 0.279 90 G HA3 0.178 4.139 3.960 0.001 0.000 0.279 90 G C 0.126 175.020 174.900 -0.010 0.000 1.024 90 G CA -0.283 44.828 45.100 0.017 0.000 0.813 90 G HN 0.230 nan 8.290 nan 0.000 0.518 91 G N -0.343 108.444 108.800 -0.022 0.000 2.498 91 G HA2 0.468 4.428 3.960 0.001 0.000 0.312 91 G HA3 0.468 4.428 3.960 0.001 0.000 0.312 91 G C -0.749 173.977 174.900 -0.289 0.000 1.230 91 G CA -0.385 44.628 45.100 -0.144 0.000 0.968 91 G HN 0.187 nan 8.290 nan 0.000 0.481 92 S N 0.032 115.515 115.700 -0.362 0.000 2.513 92 S HA 0.531 5.002 4.470 0.001 0.000 0.276 92 S C -0.505 173.739 174.600 -0.594 0.000 1.254 92 S CA -0.635 57.370 58.200 -0.325 0.000 1.053 92 S CB 0.135 63.234 63.200 -0.168 0.000 0.958 92 S HN 0.537 nan 8.310 nan 0.000 0.491 93 H N 2.008 121.061 119.070 -0.027 0.000 2.865 93 H HA 0.461 5.018 4.556 0.003 0.000 0.372 93 H C -0.672 174.643 175.328 -0.020 0.000 1.173 93 H CA -0.548 55.445 56.048 -0.092 0.000 1.147 93 H CB 1.888 31.616 29.762 -0.057 0.000 1.805 93 H HN 0.507 nan 8.280 nan 0.000 0.553 94 T N 2.761 117.344 114.554 0.049 0.000 2.812 94 T HA 0.472 4.823 4.350 0.001 0.000 0.282 94 T C 0.388 175.221 174.700 0.221 0.000 0.990 94 T CA -0.538 61.630 62.100 0.113 0.000 0.960 94 T CB 0.784 69.681 68.868 0.050 0.000 0.948 94 T HN 0.285 nan 8.240 nan 0.000 0.438 95 I N 3.317 124.057 120.570 0.283 0.000 2.378 95 I HA 0.391 4.561 4.170 0.001 0.000 0.291 95 I C -0.078 176.228 176.117 0.314 0.000 0.992 95 I CA -0.654 60.820 61.300 0.291 0.000 1.154 95 I CB 1.801 39.896 38.000 0.160 0.000 1.315 95 I HN 0.436 nan 8.210 nan 0.000 0.448 96 Q N 4.677 124.624 119.800 0.246 0.000 2.394 96 Q HA 0.776 5.117 4.340 0.001 0.000 0.273 96 Q C -1.494 174.558 176.000 0.086 0.000 1.089 96 Q CA -0.784 55.130 55.803 0.184 0.000 0.812 96 Q CB 3.588 32.397 28.738 0.118 0.000 1.353 96 Q HN 0.388 nan 8.270 nan 0.000 0.438 97 V N 2.083 122.002 119.914 0.009 0.000 2.971 97 V HA 0.555 4.676 4.120 0.001 0.000 0.309 97 V C -0.984 174.996 176.094 -0.190 0.000 1.130 97 V CA -0.688 61.503 62.300 -0.182 0.000 0.964 97 V CB 2.273 33.938 31.823 -0.264 0.000 1.029 97 V HN 0.671 nan 8.190 nan 0.000 0.427 98 I N 2.484 122.918 120.570 -0.227 0.000 2.439 98 I HA 0.570 4.741 4.170 0.001 0.000 0.285 98 I C -0.499 175.590 176.117 -0.046 0.000 1.021 98 I CA -0.156 60.951 61.300 -0.321 0.000 1.091 98 I CB 1.992 39.671 38.000 -0.535 0.000 1.242 98 I HN 0.640 nan 8.210 nan 0.000 0.439 99 S N 4.304 120.064 115.700 0.100 0.000 2.647 99 S HA 0.917 5.387 4.470 0.001 0.000 0.300 99 S C -0.484 174.345 174.600 0.382 0.000 1.129 99 S CA -0.293 58.061 58.200 0.258 0.000 1.029 99 S CB 1.441 64.787 63.200 0.243 0.000 1.007 99 S HN 0.943 nan 8.310 nan 0.000 0.484 100 G N 1.647 110.709 108.800 0.437 0.000 2.427 100 G HA2 0.569 4.529 3.960 0.001 0.000 0.306 100 G HA3 0.569 4.529 3.960 0.001 0.000 0.306 100 G C -1.142 174.041 174.900 0.471 0.000 1.280 100 G CA 0.056 45.424 45.100 0.447 0.000 0.837 100 G HN 1.579 nan 8.290 nan 0.000 0.482 101 c N -1.355 117.471 118.600 0.376 0.000 2.880 101 c HA 0.874 5.445 4.570 0.001 0.000 0.320 101 c C -0.765 173.482 174.090 0.262 0.000 1.176 101 c CA -0.966 55.522 56.329 0.265 0.000 1.390 101 c CB 1.224 43.814 42.510 0.132 0.000 1.846 101 c HN 1.008 nan 8.230 nan 0.000 0.478 102 E N 1.596 121.918 120.200 0.203 0.000 2.176 102 E HA 0.662 5.013 4.350 0.001 0.000 0.267 102 E C -0.322 176.327 176.600 0.082 0.000 0.893 102 E CA -0.497 56.009 56.400 0.177 0.000 0.761 102 E CB 1.920 31.753 29.700 0.221 0.000 1.133 102 E HN 0.936 nan 8.360 nan 0.000 0.409 103 V N 1.213 121.177 119.914 0.083 0.000 3.096 103 V HA 0.893 5.014 4.120 0.001 0.000 0.319 103 V C 0.412 176.520 176.094 0.024 0.000 1.103 103 V CA -0.274 62.057 62.300 0.052 0.000 1.016 103 V CB 1.384 33.252 31.823 0.075 0.000 1.090 103 V HN 0.658 nan 8.190 nan 0.000 0.449 104 G N -0.147 108.659 108.800 0.010 0.000 2.568 104 G HA2 0.390 4.350 3.960 0.001 0.000 0.293 104 G HA3 0.390 4.350 3.960 0.001 0.000 0.293 104 G C 0.705 175.601 174.900 -0.008 0.000 1.347 104 G CA 0.148 45.238 45.100 -0.016 0.000 1.039 104 G HN 1.143 nan 8.290 nan 0.000 0.523 105 S N -0.869 114.815 115.700 -0.027 0.000 2.507 105 S HA -0.112 4.358 4.470 0.001 0.000 0.235 105 S C 1.667 176.280 174.600 0.021 0.000 0.988 105 S CA 1.785 59.980 58.200 -0.007 0.000 0.944 105 S CB -0.306 62.879 63.200 -0.026 0.000 0.762 105 S HN 0.621 nan 8.310 nan 0.000 0.526 106 D N -0.810 119.596 120.400 0.011 0.000 2.354 106 D HA 0.258 4.898 4.640 0.001 0.000 0.209 106 D C 1.338 177.645 176.300 0.011 0.000 1.015 106 D CA 0.811 54.816 54.000 0.007 0.000 0.867 106 D CB -0.604 40.194 40.800 -0.003 0.000 0.933 106 D HN 0.385 nan 8.370 nan 0.000 0.520 107 G N -0.128 108.687 108.800 0.025 0.000 2.159 107 G HA2 -0.258 3.703 3.960 0.001 0.000 0.227 107 G HA3 -0.258 3.703 3.960 0.001 0.000 0.227 107 G C 0.303 175.209 174.900 0.010 0.000 0.986 107 G CA -0.210 44.902 45.100 0.021 0.000 0.651 107 G HN 0.342 nan 8.290 nan 0.000 0.523 108 R N -0.872 119.633 120.500 0.007 0.000 2.549 108 R HA 0.672 5.013 4.340 0.001 0.000 0.259 108 R C -0.174 176.126 176.300 0.002 0.000 1.095 108 R CA -0.882 55.217 56.100 -0.002 0.000 1.148 108 R CB 0.854 31.149 30.300 -0.008 0.000 1.181 108 R HN 0.251 nan 8.270 nan 0.000 0.571 109 L N 1.514 122.733 121.223 -0.008 0.000 2.292 109 L HA 0.188 4.528 4.340 0.001 0.000 0.284 109 L C 0.436 177.291 176.870 -0.024 0.000 1.065 109 L CA 0.449 55.282 54.840 -0.012 0.000 0.806 109 L CB 0.872 42.918 42.059 -0.022 0.000 1.175 109 L HN 0.603 nan 8.230 nan 0.000 0.431 110 L N 3.688 124.895 121.223 -0.027 0.000 2.388 110 L HA 0.373 4.714 4.340 0.001 0.000 0.209 110 L C 0.581 177.403 176.870 -0.080 0.000 1.061 110 L CA 0.010 54.826 54.840 -0.040 0.000 0.834 110 L CB 0.210 42.256 42.059 -0.021 0.000 1.029 110 L HN 0.671 nan 8.230 nan 0.000 0.473 111 R N -0.679 119.746 120.500 -0.126 0.000 2.764 111 R HA 0.377 4.717 4.340 0.001 0.000 0.250 111 R C -1.246 174.809 176.300 -0.408 0.000 1.122 111 R CA -0.278 55.661 56.100 -0.269 0.000 1.022 111 R CB 1.389 31.487 30.300 -0.337 0.000 1.266 111 R HN 0.032 nan 8.270 nan 0.000 0.454 112 G N 2.458 111.042 108.800 -0.361 0.000 2.417 112 G HA2 0.618 4.578 3.960 0.001 0.000 0.334 112 G HA3 0.618 4.578 3.960 0.001 0.000 0.334 112 G C -1.547 173.152 174.900 -0.335 0.000 1.150 112 G CA -0.296 44.662 45.100 -0.237 0.000 0.923 112 G HN 0.365 nan 8.290 nan 0.000 0.485 113 Y N -0.851 119.521 120.300 0.120 0.000 2.570 113 Y HA 0.698 5.249 4.550 0.002 0.000 0.345 113 Y C 0.117 176.114 175.900 0.163 0.000 1.014 113 Y CA -1.170 57.002 58.100 0.119 0.000 1.063 113 Y CB 2.868 41.386 38.460 0.097 0.000 1.272 113 Y HN 0.480 nan 8.280 nan 0.000 0.477 114 Q N 2.129 122.140 119.800 0.352 0.000 3.428 114 Q HA 0.232 4.573 4.340 0.001 0.000 0.186 114 Q C -2.053 174.201 176.000 0.424 0.000 0.793 114 Q CA -0.464 55.550 55.803 0.352 0.000 0.903 114 Q CB 0.678 29.649 28.738 0.388 0.000 1.510 114 Q HN 0.722 nan 8.270 nan 0.000 0.471 115 Q N 1.868 121.852 119.800 0.307 0.000 2.347 115 Q HA 0.550 4.890 4.340 0.001 0.000 0.271 115 Q C -1.088 175.068 176.000 0.260 0.000 1.064 115 Q CA -0.915 55.102 55.803 0.356 0.000 0.800 115 Q CB 1.761 30.649 28.738 0.249 0.000 1.304 115 Q HN 0.350 nan 8.270 nan 0.000 0.438 116 Y N 0.600 121.082 120.300 0.304 0.000 2.488 116 Y HA 0.793 5.344 4.550 0.001 0.000 0.325 116 Y C -0.086 175.974 175.900 0.266 0.000 1.204 116 Y CA -0.560 57.708 58.100 0.280 0.000 1.229 116 Y CB 2.295 40.950 38.460 0.325 0.000 1.274 116 Y HN 0.874 nan 8.280 nan 0.000 0.493 117 A N 1.195 124.236 122.820 0.368 0.000 2.517 117 A HA 0.581 4.901 4.320 0.001 0.000 0.297 117 A C -2.477 175.286 177.584 0.297 0.000 1.050 117 A CA -0.576 51.643 52.037 0.303 0.000 0.694 117 A CB 0.931 20.044 19.000 0.189 0.000 1.277 117 A HN 0.559 nan 8.150 nan 0.000 0.400 118 Y N 1.552 121.908 120.300 0.094 0.000 2.364 118 Y HA 0.440 4.992 4.550 0.003 0.000 0.340 118 Y C 0.229 176.122 175.900 -0.011 0.000 0.975 118 Y CA -0.945 57.141 58.100 -0.023 0.000 1.089 118 Y CB 1.230 39.604 38.460 -0.142 0.000 1.192 118 Y HN 0.898 nan 8.280 nan 0.000 0.454 119 D N 4.169 124.400 120.400 -0.281 0.000 2.782 119 D HA -0.204 4.437 4.640 0.001 0.000 0.231 119 D C 1.008 177.260 176.300 -0.079 0.000 1.163 119 D CA 1.947 55.799 54.000 -0.247 0.000 0.680 119 D CB -1.051 39.503 40.800 -0.409 0.000 1.062 119 D HN 1.222 nan 8.370 nan 0.000 0.425 120 G N -1.408 107.395 108.800 0.005 0.000 2.149 120 G HA2 -0.284 3.676 3.960 0.001 0.000 0.235 120 G HA3 -0.284 3.676 3.960 0.001 0.000 0.235 120 G C 0.171 175.105 174.900 0.056 0.000 1.018 120 G CA 0.162 45.284 45.100 0.036 0.000 0.728 120 G HN 0.577 nan 8.290 nan 0.000 0.508 121 C N 0.916 120.270 119.300 0.091 0.000 2.516 121 C HA 0.421 4.881 4.460 0.001 0.000 0.338 121 C C 0.115 175.215 174.990 0.182 0.000 1.132 121 C CA -1.497 57.590 59.018 0.115 0.000 1.310 121 C CB 1.281 29.080 27.740 0.099 0.000 1.898 121 C HN 0.530 nan 8.230 nan 0.000 0.452 122 D N 1.432 121.930 120.400 0.164 0.000 2.730 122 D HA -0.110 4.530 4.640 0.001 0.000 0.225 122 D C 0.034 176.491 176.300 0.262 0.000 1.107 122 D CA 1.072 55.191 54.000 0.199 0.000 0.837 122 D CB 0.814 41.702 40.800 0.147 0.000 1.171 122 D HN 0.749 nan 8.370 nan 0.000 0.498 123 Y N 3.257 123.666 120.300 0.182 0.000 2.439 123 Y HA 0.356 4.907 4.550 0.001 0.000 0.281 123 Y C 0.476 176.444 175.900 0.113 0.000 1.145 123 Y CA 0.293 58.489 58.100 0.159 0.000 1.252 123 Y CB 0.653 39.223 38.460 0.183 0.000 1.271 123 Y HN 0.442 nan 8.280 nan 0.000 0.516 124 I N 0.149 120.846 120.570 0.212 0.000 3.006 124 I HA 0.642 4.812 4.170 0.001 0.000 0.306 124 I C -1.858 174.501 176.117 0.403 0.000 1.250 124 I CA -1.084 60.302 61.300 0.143 0.000 0.996 124 I CB 2.223 40.203 38.000 -0.033 0.000 1.261 124 I HN 0.150 nan 8.210 nan 0.000 0.442 125 A N 4.667 127.760 122.820 0.454 0.000 2.589 125 A HA 0.606 4.926 4.320 0.001 0.000 0.296 125 A C -1.996 175.894 177.584 0.510 0.000 1.062 125 A CA -0.468 51.857 52.037 0.480 0.000 0.686 125 A CB 1.577 20.759 19.000 0.304 0.000 1.282 125 A HN 0.570 nan 8.150 nan 0.000 0.404 126 L N 1.473 122.930 121.223 0.390 0.000 2.371 126 L HA 0.366 4.706 4.340 0.001 0.000 0.272 126 L C 0.300 177.144 176.870 -0.043 0.000 1.124 126 L CA 0.211 55.021 54.840 -0.050 0.000 0.816 126 L CB 0.270 42.191 42.059 -0.229 0.000 1.129 126 L HN 0.771 nan 8.230 nan 0.000 0.448 127 N N 2.570 121.183 118.700 -0.145 0.000 2.503 127 N HA 0.060 4.801 4.740 0.001 0.000 0.267 127 N C 0.499 175.948 175.510 -0.101 0.000 1.214 127 N CA -0.235 52.768 53.050 -0.079 0.000 0.959 127 N CB 0.598 39.035 38.487 -0.084 0.000 1.142 127 N HN 0.670 nan 8.380 nan 0.000 0.455 128 E N 0.497 120.656 120.200 -0.068 0.000 2.209 128 E HA -0.248 4.102 4.350 0.001 0.000 0.196 128 E C 0.614 177.158 176.600 -0.094 0.000 0.993 128 E CA 1.259 57.607 56.400 -0.086 0.000 0.819 128 E CB -0.153 29.507 29.700 -0.066 0.000 0.745 128 E HN 0.667 nan 8.360 nan 0.000 0.477 129 D N 0.517 120.864 120.400 -0.090 0.000 2.378 129 D HA -0.146 4.495 4.640 0.001 0.000 0.222 129 D C 0.680 176.914 176.300 -0.110 0.000 0.980 129 D CA 0.284 54.232 54.000 -0.087 0.000 0.907 129 D CB -0.405 40.350 40.800 -0.074 0.000 0.899 129 D HN 0.140 nan 8.370 nan 0.000 0.527 130 L N -1.419 119.715 121.223 -0.149 0.000 3.737 130 L HA -0.321 4.020 4.340 0.001 0.000 0.418 130 L C 0.729 177.480 176.870 -0.199 0.000 1.216 130 L CA 0.826 55.561 54.840 -0.176 0.000 0.915 130 L CB -1.571 40.423 42.059 -0.109 0.000 1.834 130 L HN 0.303 nan 8.230 nan 0.000 0.943 131 K N -1.798 118.453 120.400 -0.247 0.000 2.705 131 K HA 0.146 4.467 4.320 0.001 0.000 0.197 131 K C 0.718 177.152 176.600 -0.277 0.000 1.624 131 K CA 0.812 56.976 56.287 -0.206 0.000 1.197 131 K CB 1.069 33.507 32.500 -0.103 0.000 1.603 131 K HN 0.428 nan 8.250 nan 0.000 0.597 132 T N -1.417 112.949 114.554 -0.313 0.000 2.924 132 T HA 0.594 4.944 4.350 0.001 0.000 0.291 132 T C -1.105 173.380 174.700 -0.358 0.000 1.045 132 T CA -0.791 61.163 62.100 -0.243 0.000 1.015 132 T CB 1.289 70.123 68.868 -0.057 0.000 1.103 132 T HN 0.103 nan 8.240 nan 0.000 0.496 133 W N 0.105 121.460 121.300 0.092 0.000 2.647 133 W HA 0.591 5.251 4.660 0.000 0.000 0.353 133 W C -0.197 176.357 176.519 0.059 0.000 1.080 133 W CA -0.887 56.520 57.345 0.104 0.000 1.208 133 W CB 1.529 31.077 29.460 0.147 0.000 1.396 133 W HN 0.563 nan 8.180 nan 0.000 0.573 134 T N 2.352 117.093 114.554 0.311 0.000 3.154 134 T HA 0.523 4.873 4.350 0.001 0.000 0.381 134 T C -0.085 174.675 174.700 0.101 0.000 1.368 134 T CA -0.510 61.688 62.100 0.163 0.000 1.155 134 T CB 0.001 68.945 68.868 0.128 0.000 1.120 134 T HN 0.532 nan 8.240 nan 0.000 0.570 135 A N 1.962 124.794 122.820 0.020 0.000 2.454 135 A HA 0.634 4.955 4.320 0.001 0.000 0.260 135 A C 1.543 179.060 177.584 -0.113 0.000 1.106 135 A CA -0.222 51.732 52.037 -0.138 0.000 0.780 135 A CB 0.110 18.983 19.000 -0.212 0.000 1.044 135 A HN 0.899 nan 8.150 nan 0.000 0.498 136 A N 2.328 125.061 122.820 -0.145 0.000 2.067 136 A HA 0.312 4.633 4.320 0.001 0.000 0.217 136 A C 0.691 178.244 177.584 -0.052 0.000 1.156 136 A CA 1.645 53.651 52.037 -0.052 0.000 0.683 136 A CB -0.381 18.628 19.000 0.016 0.000 0.808 136 A HN 1.023 nan 8.150 nan 0.000 0.455 137 D N -5.072 115.250 120.400 -0.129 0.000 2.851 137 D HA 0.233 4.874 4.640 0.001 0.000 0.339 137 D C 0.522 176.702 176.300 -0.200 0.000 1.347 137 D CA -0.658 53.282 54.000 -0.100 0.000 0.888 137 D CB -0.262 40.541 40.800 0.005 0.000 1.431 137 D HN -0.208 nan 8.370 nan 0.000 0.509 138 M N 0.099 119.590 119.600 -0.181 0.000 2.106 138 M HA -0.077 4.403 4.480 0.001 0.000 0.259 138 M C 2.058 178.117 176.300 -0.403 0.000 1.068 138 M CA 2.342 57.491 55.300 -0.251 0.000 1.100 138 M CB -1.686 30.795 32.600 -0.198 0.000 1.351 138 M HN 0.692 nan 8.290 nan 0.000 0.404 139 A N 0.105 122.652 122.820 -0.455 0.000 1.845 139 A HA -0.004 4.317 4.320 0.001 0.000 0.215 139 A C 2.438 179.639 177.584 -0.639 0.000 1.195 139 A CA 2.348 54.011 52.037 -0.623 0.000 0.616 139 A CB -1.147 17.412 19.000 -0.735 0.000 0.832 139 A HN 0.484 nan 8.150 nan 0.000 0.443 140 A N -0.288 122.118 122.820 -0.689 0.000 1.986 140 A HA -0.133 4.188 4.320 0.001 0.000 0.220 140 A C 2.136 179.263 177.584 -0.761 0.000 1.171 140 A CA 1.653 53.011 52.037 -1.132 0.000 0.640 140 A CB -0.720 17.584 19.000 -1.160 0.000 0.811 140 A HN 0.512 nan 8.150 nan 0.000 0.451 141 L N -0.646 120.212 121.223 -0.608 0.000 2.127 141 L HA -0.204 4.137 4.340 0.001 0.000 0.211 141 L C 2.407 178.758 176.870 -0.864 0.000 1.089 141 L CA 1.236 55.716 54.840 -0.599 0.000 0.757 141 L CB -0.548 41.222 42.059 -0.480 0.000 0.899 141 L HN 0.426 nan 8.230 nan 0.000 0.434 142 I N -0.745 119.327 120.570 -0.831 0.000 2.252 142 I HA -0.245 3.925 4.170 0.001 0.000 0.245 142 I C 2.458 178.182 176.117 -0.654 0.000 1.102 142 I CA 1.458 62.285 61.300 -0.788 0.000 1.385 142 I CB -0.664 36.758 38.000 -0.963 0.000 1.064 142 I HN 0.231 nan 8.210 nan 0.000 0.414 143 T N 0.555 114.678 114.554 -0.718 0.000 2.777 143 T HA -0.201 4.150 4.350 0.001 0.000 0.266 143 T C 1.924 176.049 174.700 -0.958 0.000 1.040 143 T CA 1.322 62.886 62.100 -0.893 0.000 1.141 143 T CB -0.179 68.050 68.868 -1.066 0.000 0.868 143 T HN 0.283 nan 8.240 nan 0.000 0.444 144 K N 0.440 120.406 120.400 -0.723 0.000 2.063 144 K HA -0.178 4.142 4.320 0.001 0.000 0.208 144 K C 2.076 178.619 176.600 -0.094 0.000 1.048 144 K CA 1.600 57.635 56.287 -0.420 0.000 0.928 144 K CB -0.178 32.197 32.500 -0.208 0.000 0.713 144 K HN 0.613 nan 8.250 nan 0.000 0.442 145 H N -0.524 118.410 119.070 -0.226 0.000 2.395 145 H HA -0.018 4.539 4.556 0.001 0.000 0.299 145 H C 1.980 177.259 175.328 -0.080 0.000 1.070 145 H CA 0.775 56.755 56.048 -0.112 0.000 1.356 145 H CB 0.246 29.939 29.762 -0.115 0.000 1.401 145 H HN 0.167 nan 8.280 nan 0.000 0.524 146 K N 0.372 120.746 120.400 -0.043 0.000 2.026 146 K HA -0.167 4.154 4.320 0.001 0.000 0.208 146 K C 1.717 178.408 176.600 0.152 0.000 1.048 146 K CA 1.240 57.523 56.287 -0.006 0.000 0.929 146 K CB -0.021 32.407 32.500 -0.120 0.000 0.713 146 K HN 0.326 nan 8.250 nan 0.000 0.439 147 W N 1.779 122.984 121.300 -0.160 0.000 2.519 147 W HA -0.027 4.633 4.660 0.000 0.000 0.266 147 W C 1.642 178.184 176.519 0.037 0.000 1.253 147 W CA 0.451 57.696 57.345 -0.166 0.000 1.274 147 W CB -0.505 28.619 29.460 -0.561 0.000 1.114 147 W HN 0.231 nan 8.180 nan 0.000 0.596 148 E N -0.315 120.054 120.200 0.280 0.000 2.072 148 E HA -0.189 4.161 4.350 0.001 0.000 0.190 148 E C 2.188 178.901 176.600 0.188 0.000 0.982 148 E CA 0.945 57.515 56.400 0.283 0.000 0.803 148 E CB -0.170 29.657 29.700 0.212 0.000 0.755 148 E HN 0.141 nan 8.360 nan 0.000 0.453 149 Q N 0.363 120.250 119.800 0.145 0.000 1.993 149 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 149 Q C 2.271 178.336 176.000 0.109 0.000 0.984 149 Q CA 1.563 57.428 55.803 0.104 0.000 0.837 149 Q CB -0.460 28.328 28.738 0.083 0.000 0.902 149 Q HN 0.252 nan 8.270 nan 0.000 0.423 150 A N -0.109 122.790 122.820 0.131 0.000 2.121 150 A HA 0.132 4.453 4.320 0.001 0.000 0.218 150 A C 1.407 179.054 177.584 0.105 0.000 1.154 150 A CA 1.322 53.424 52.037 0.108 0.000 0.679 150 A CB -0.529 18.540 19.000 0.116 0.000 0.795 150 A HN 0.522 nan 8.150 nan 0.000 0.458 151 G N -0.404 108.486 108.800 0.149 0.000 2.248 151 G HA2 -0.276 3.685 3.960 0.001 0.000 0.263 151 G HA3 -0.276 3.685 3.960 0.001 0.000 0.263 151 G C 0.430 175.425 174.900 0.158 0.000 1.082 151 G CA 0.984 46.176 45.100 0.152 0.000 0.863 151 G HN 0.623 nan 8.290 nan 0.000 0.495 152 E N 0.384 120.705 120.200 0.200 0.000 2.077 152 E HA 0.082 4.432 4.350 0.001 0.000 0.193 152 E C 2.758 179.545 176.600 0.312 0.000 0.989 152 E CA 2.325 58.806 56.400 0.136 0.000 0.800 152 E CB -0.530 29.061 29.700 -0.183 0.000 0.746 152 E HN 1.140 nan 8.360 nan 0.000 0.452 153 A N 0.353 123.468 122.820 0.491 0.000 1.958 153 A HA -0.294 4.026 4.320 0.001 0.000 0.221 153 A C 2.007 179.615 177.584 0.039 0.000 1.178 153 A CA 2.154 54.252 52.037 0.101 0.000 0.642 153 A CB -0.691 18.252 19.000 -0.095 0.000 0.816 153 A HN 0.340 nan 8.150 nan 0.000 0.453 154 E N -0.893 119.356 120.200 0.082 0.000 2.051 154 E HA -0.068 4.282 4.350 0.001 0.000 0.189 154 E C 2.163 178.804 176.600 0.069 0.000 0.979 154 E CA 1.076 57.509 56.400 0.056 0.000 0.803 154 E CB -0.286 29.449 29.700 0.058 0.000 0.761 154 E HN 0.614 nan 8.360 nan 0.000 0.451 155 R N 0.407 120.954 120.500 0.078 0.000 2.117 155 R HA -0.145 4.196 4.340 0.001 0.000 0.243 155 R C 2.019 178.388 176.300 0.116 0.000 1.143 155 R CA 1.233 57.380 56.100 0.078 0.000 0.968 155 R CB -0.240 30.085 30.300 0.043 0.000 0.863 155 R HN 0.197 nan 8.270 nan 0.000 0.444 156 L N -0.375 120.920 121.223 0.120 0.000 2.095 156 L HA -0.056 4.284 4.340 0.001 0.000 0.204 156 L C 2.819 179.788 176.870 0.166 0.000 1.080 156 L CA 0.938 55.884 54.840 0.176 0.000 0.759 156 L CB -0.472 41.685 42.059 0.163 0.000 0.914 156 L HN 0.219 nan 8.230 nan 0.000 0.439 157 R N 0.601 121.148 120.500 0.080 0.000 2.117 157 R HA -0.229 4.111 4.340 0.001 0.000 0.243 157 R C 2.242 178.581 176.300 0.065 0.000 1.143 157 R CA 1.638 57.763 56.100 0.042 0.000 0.968 157 R CB -0.214 30.089 30.300 0.005 0.000 0.863 157 R HN 0.361 nan 8.270 nan 0.000 0.444 158 A N 0.157 123.031 122.820 0.091 0.000 1.858 158 A HA -0.230 4.091 4.320 0.001 0.000 0.216 158 A C 2.021 179.679 177.584 0.124 0.000 1.190 158 A CA 1.415 53.508 52.037 0.095 0.000 0.617 158 A CB -1.010 18.051 19.000 0.102 0.000 0.827 158 A HN 0.609 nan 8.150 nan 0.000 0.443 159 Y N 0.759 121.105 120.300 0.076 0.000 2.097 159 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 159 Y C 1.984 177.957 175.900 0.122 0.000 1.152 159 Y CA 1.979 60.143 58.100 0.107 0.000 1.136 159 Y CB -0.480 38.045 38.460 0.109 0.000 0.975 159 Y HN 0.213 nan 8.280 nan 0.000 0.498 160 L N 0.064 121.294 121.223 0.012 0.000 2.042 160 L HA -0.242 4.098 4.340 0.001 0.000 0.210 160 L C 2.321 179.144 176.870 -0.079 0.000 1.076 160 L CA 2.070 56.879 54.840 -0.052 0.000 0.749 160 L CB -0.607 41.495 42.059 0.071 0.000 0.893 160 L HN 0.313 nan 8.230 nan 0.000 0.432 161 E N -0.549 119.629 120.200 -0.035 0.000 2.216 161 E HA -0.029 4.321 4.350 0.001 0.000 0.192 161 E C 1.709 178.290 176.600 -0.032 0.000 0.988 161 E CA 0.668 57.052 56.400 -0.027 0.000 0.834 161 E CB 0.067 29.761 29.700 -0.010 0.000 0.772 161 E HN 0.562 nan 8.360 nan 0.000 0.479 162 G N 0.418 109.195 108.800 -0.038 0.000 2.727 162 G HA2 -0.062 3.899 3.960 0.001 0.000 0.212 162 G HA3 -0.062 3.899 3.960 0.001 0.000 0.212 162 G C 1.244 176.128 174.900 -0.027 0.000 2.076 162 G CA 0.431 45.519 45.100 -0.019 0.000 0.744 162 G HN 0.001 nan 8.290 nan 0.000 0.775 163 T N 0.502 115.070 114.554 0.023 0.000 2.656 163 T HA -0.354 3.996 4.350 0.001 0.000 0.262 163 T C 2.249 177.022 174.700 0.122 0.000 1.070 163 T CA 1.951 64.144 62.100 0.155 0.000 1.160 163 T CB -0.884 68.137 68.868 0.255 0.000 0.855 163 T HN 0.398 nan 8.240 nan 0.000 0.456 164 c N 0.728 119.105 118.600 -0.371 0.000 2.396 164 c HA -0.114 4.456 4.570 0.001 0.000 0.281 164 c C 2.788 176.908 174.090 0.050 0.000 1.208 164 c CA 1.201 57.361 56.329 -0.282 0.000 1.754 164 c CB -1.290 40.921 42.510 -0.499 0.000 2.044 164 c HN 0.469 nan 8.230 nan 0.000 0.449 165 V N 0.848 120.756 119.914 -0.009 0.000 2.250 165 V HA -0.300 3.821 4.120 0.001 0.000 0.250 165 V C 2.353 178.465 176.094 0.030 0.000 1.060 165 V CA 2.656 64.973 62.300 0.028 0.000 1.030 165 V CB -1.027 30.794 31.823 -0.003 0.000 0.643 165 V HN 0.628 nan 8.190 nan 0.000 0.445 166 E N -1.232 118.966 120.200 -0.002 0.000 2.065 166 E HA -0.304 4.047 4.350 0.001 0.000 0.201 166 E C 1.987 178.501 176.600 -0.144 0.000 1.016 166 E CA 2.313 58.655 56.400 -0.097 0.000 0.818 166 E CB -0.284 29.330 29.700 -0.144 0.000 0.749 166 E HN 0.742 nan 8.360 nan 0.000 0.453 167 W N 0.419 121.672 121.300 -0.078 0.000 2.402 167 W HA -0.115 4.546 4.660 0.002 0.000 0.286 167 W C 2.157 178.574 176.519 -0.170 0.000 1.221 167 W CA 0.205 57.441 57.345 -0.181 0.000 1.257 167 W CB -0.417 29.037 29.460 -0.010 0.000 1.120 167 W HN 0.162 nan 8.180 nan 0.000 0.551 168 L N 1.190 122.553 121.223 0.233 0.000 1.989 168 L HA -0.183 4.157 4.340 0.001 0.000 0.211 168 L C 2.323 179.221 176.870 0.048 0.000 1.071 168 L CA 1.950 56.913 54.840 0.204 0.000 0.749 168 L CB -0.963 41.185 42.059 0.148 0.000 0.890 168 L HN -0.070 nan 8.230 nan 0.000 0.431 169 R N -0.818 119.665 120.500 -0.029 0.000 2.103 169 R HA -0.218 4.123 4.340 0.001 0.000 0.242 169 R C 2.459 178.676 176.300 -0.139 0.000 1.142 169 R CA 1.882 57.927 56.100 -0.092 0.000 0.960 169 R CB -0.511 29.729 30.300 -0.100 0.000 0.858 169 R HN 0.391 nan 8.270 nan 0.000 0.439 170 R N -0.123 120.251 120.500 -0.209 0.000 2.081 170 R HA -0.180 4.161 4.340 0.001 0.000 0.235 170 R C 1.676 177.867 176.300 -0.181 0.000 1.131 170 R CA 1.563 57.495 56.100 -0.281 0.000 0.960 170 R CB -0.201 29.795 30.300 -0.506 0.000 0.856 170 R HN 0.205 nan 8.270 nan 0.000 0.436 171 Y N 0.688 121.006 120.300 0.030 0.000 2.184 171 Y HA -0.117 4.434 4.550 0.002 0.000 0.290 171 Y C 2.162 177.949 175.900 -0.188 0.000 1.129 171 Y CA 1.093 59.234 58.100 0.068 0.000 1.144 171 Y CB -0.600 37.894 38.460 0.057 0.000 0.995 171 Y HN -0.001 nan 8.280 nan 0.000 0.513 172 L N 0.117 121.275 121.223 -0.108 0.000 1.971 172 L HA -0.340 4.000 4.340 0.001 0.000 0.215 172 L C 2.402 179.088 176.870 -0.307 0.000 1.072 172 L CA 1.784 56.434 54.840 -0.317 0.000 0.758 172 L CB -0.651 41.202 42.059 -0.342 0.000 0.889 172 L HN 0.166 nan 8.230 nan 0.000 0.433 173 K N 0.047 120.327 120.400 -0.201 0.000 2.207 173 K HA -0.245 4.075 4.320 0.001 0.000 0.208 173 K C 1.111 177.622 176.600 -0.150 0.000 1.046 173 K CA 2.163 58.355 56.287 -0.159 0.000 0.929 173 K CB -0.355 32.073 32.500 -0.120 0.000 0.720 173 K HN 0.469 nan 8.250 nan 0.000 0.463 174 N N -1.758 116.853 118.700 -0.147 0.000 2.203 174 N HA 0.068 4.808 4.740 0.001 0.000 0.207 174 N C 0.723 176.055 175.510 -0.296 0.000 1.130 174 N CA 0.291 53.293 53.050 -0.079 0.000 0.861 174 N CB 1.465 40.028 38.487 0.125 0.000 1.005 174 N HN 0.173 nan 8.380 nan 0.000 0.507 175 G N -0.856 107.506 108.800 -0.729 0.000 3.215 175 G HA2 -0.013 3.948 3.960 0.001 0.000 0.236 175 G HA3 -0.013 3.948 3.960 0.001 0.000 0.236 175 G C 1.080 175.522 174.900 -0.763 0.000 1.029 175 G CA -0.215 44.057 45.100 -1.380 0.000 0.909 175 G HN 0.025 nan 8.290 nan 0.000 0.543 176 N N 2.043 120.456 118.700 -0.477 0.000 2.021 176 N HA -0.225 4.515 4.740 0.001 0.000 0.198 176 N C 2.631 178.024 175.510 -0.195 0.000 1.041 176 N CA 1.768 54.642 53.050 -0.293 0.000 0.862 176 N CB -0.357 38.001 38.487 -0.217 0.000 1.048 176 N HN 0.277 nan 8.380 nan 0.000 0.427 177 A N 0.297 123.019 122.820 -0.162 0.000 1.881 177 A HA -0.252 4.068 4.320 0.001 0.000 0.219 177 A C 2.436 179.978 177.584 -0.070 0.000 1.215 177 A CA 2.974 54.958 52.037 -0.088 0.000 0.648 177 A CB -1.408 17.552 19.000 -0.067 0.000 0.832 177 A HN 0.499 nan 8.150 nan 0.000 0.455 178 T N 0.455 114.938 114.554 -0.118 0.000 2.701 178 T HA -0.070 4.280 4.350 0.001 0.000 0.263 178 T C 1.867 176.566 174.700 -0.002 0.000 1.040 178 T CA 1.448 63.521 62.100 -0.045 0.000 1.147 178 T CB -0.503 68.358 68.868 -0.012 0.000 0.865 178 T HN 0.362 nan 8.240 nan 0.000 0.426 179 L N 0.575 121.750 121.223 -0.080 0.000 2.079 179 L HA -0.055 4.286 4.340 0.001 0.000 0.210 179 L C 2.269 179.202 176.870 0.105 0.000 1.081 179 L CA 1.177 56.039 54.840 0.037 0.000 0.752 179 L CB -0.706 41.321 42.059 -0.055 0.000 0.896 179 L HN 0.267 nan 8.230 nan 0.000 0.433 180 L N -0.567 120.687 121.223 0.051 0.000 2.610 180 L HA -0.018 4.322 4.340 0.001 0.000 0.232 180 L C 1.512 178.453 176.870 0.118 0.000 1.149 180 L CA -0.174 54.713 54.840 0.079 0.000 0.872 180 L CB -0.522 41.560 42.059 0.039 0.000 0.992 180 L HN 0.227 nan 8.230 nan 0.000 0.447 181 R N 0.352 120.939 120.500 0.145 0.000 2.802 181 R HA -0.006 4.334 4.340 0.001 0.000 0.264 181 R C -0.203 176.260 176.300 0.272 0.000 0.996 181 R CA 0.854 57.054 56.100 0.168 0.000 1.123 181 R CB 0.433 30.807 30.300 0.124 0.000 0.996 181 R HN -0.092 nan 8.270 nan 0.000 0.444 182 T N 2.079 116.787 114.554 0.256 0.000 3.295 182 T HA 0.204 4.555 4.350 0.001 0.000 0.331 182 T C -2.061 172.822 174.700 0.304 0.000 1.142 182 T CA -0.847 61.442 62.100 0.314 0.000 1.078 182 T CB 0.868 69.851 68.868 0.192 0.000 1.150 182 T HN 0.594 nan 8.240 nan 0.000 0.465 183 D N 3.319 123.964 120.400 0.408 0.000 2.462 183 D HA 0.351 4.992 4.640 0.001 0.000 0.245 183 D C -0.092 176.396 176.300 0.312 0.000 1.122 183 D CA -0.306 53.877 54.000 0.306 0.000 0.864 183 D CB 1.890 42.853 40.800 0.272 0.000 1.098 183 D HN 0.391 nan 8.370 nan 0.000 0.541 184 S N 2.894 118.748 115.700 0.257 0.000 2.568 184 S HA 0.206 4.676 4.470 0.001 0.000 0.282 184 S C -1.962 172.730 174.600 0.154 0.000 1.338 184 S CA -0.659 57.681 58.200 0.233 0.000 1.045 184 S CB 0.567 63.877 63.200 0.184 0.000 0.873 184 S HN 0.381 nan 8.310 nan 0.000 0.516 185 P HA 0.317 nan 4.420 nan 0.000 0.279 185 P C -1.330 176.054 177.300 0.139 0.000 1.252 185 P CA -0.634 62.559 63.100 0.155 0.000 0.811 185 P CB 0.661 32.389 31.700 0.048 0.000 1.035 186 K N 1.095 121.600 120.400 0.175 0.000 2.425 186 K HA 0.641 4.962 4.320 0.001 0.000 0.259 186 K C -0.420 176.309 176.600 0.215 0.000 0.978 186 K CA -0.593 55.784 56.287 0.150 0.000 0.883 186 K CB 1.915 34.486 32.500 0.118 0.000 1.110 186 K HN 0.486 nan 8.250 nan 0.000 0.436 187 A N 3.036 125.971 122.820 0.192 0.000 2.294 187 A HA 0.684 5.005 4.320 0.001 0.000 0.330 187 A C -0.740 177.035 177.584 0.318 0.000 1.133 187 A CA -0.476 51.710 52.037 0.249 0.000 0.836 187 A CB 0.661 19.731 19.000 0.117 0.000 1.190 187 A HN 0.908 nan 8.150 nan 0.000 0.492 188 H N -1.708 117.488 119.070 0.210 0.000 3.014 188 H HA 0.632 5.188 4.556 0.000 0.000 0.337 188 H C -2.268 173.268 175.328 0.346 0.000 1.320 188 H CA -0.928 55.248 56.048 0.212 0.000 1.128 188 H CB 0.584 30.440 29.762 0.157 0.000 1.862 188 H HN 0.481 nan 8.280 nan 0.000 0.536 189 V N 2.032 122.126 119.914 0.300 0.000 2.495 189 V HA 0.428 4.548 4.120 0.001 0.000 0.298 189 V C 0.467 176.825 176.094 0.440 0.000 1.031 189 V CA -0.237 62.279 62.300 0.361 0.000 0.871 189 V CB 1.499 33.610 31.823 0.479 0.000 0.988 189 V HN 1.035 nan 8.190 nan 0.000 0.432 190 T N 0.604 115.351 114.554 0.321 0.000 2.945 190 T HA 0.529 4.879 4.350 0.001 0.000 0.286 190 T C -0.628 173.822 174.700 -0.417 0.000 1.025 190 T CA -0.626 61.551 62.100 0.129 0.000 1.039 190 T CB 1.765 70.811 68.868 0.298 0.000 1.068 190 T HN 0.704 nan 8.240 nan 0.000 0.497 191 H N 1.136 119.651 119.070 -0.925 0.000 2.529 191 H HA 0.345 4.901 4.556 0.001 0.000 0.348 191 H C -1.063 173.632 175.328 -1.054 0.000 1.079 191 H CA -0.576 54.756 56.048 -1.193 0.000 1.198 191 H CB 1.019 29.765 29.762 -1.694 0.000 1.521 191 H HN 0.729 nan 8.280 nan 0.000 0.514 192 H N 2.797 121.510 119.070 -0.595 0.000 2.924 192 H HA 0.156 4.713 4.556 0.002 0.000 0.333 192 H C -0.446 174.625 175.328 -0.429 0.000 0.979 192 H CA -0.669 55.162 56.048 -0.362 0.000 1.326 192 H CB 1.599 31.200 29.762 -0.267 0.000 1.600 192 H HN 0.447 nan 8.280 nan 0.000 0.520 193 S N 3.327 118.924 115.700 -0.172 0.000 2.528 193 S HA 0.295 4.766 4.470 0.001 0.000 0.277 193 S C 0.809 175.342 174.600 -0.111 0.000 1.297 193 S CA -0.500 57.607 58.200 -0.155 0.000 1.052 193 S CB 0.919 64.087 63.200 -0.053 0.000 0.917 193 S HN 0.386 nan 8.310 nan 0.000 0.492 194 R N 2.448 122.871 120.500 -0.129 0.000 2.691 194 R HA 0.463 4.803 4.340 0.001 0.000 0.259 194 R C -2.393 173.863 176.300 -0.073 0.000 1.048 194 R CA -2.204 53.835 56.100 -0.102 0.000 1.086 194 R CB 0.146 30.372 30.300 -0.123 0.000 1.166 194 R HN 0.409 nan 8.270 nan 0.000 0.526 195 P HA -0.053 nan 4.420 nan 0.000 0.266 195 P C -0.100 177.173 177.300 -0.045 0.000 1.195 195 P CA 0.450 63.523 63.100 -0.045 0.000 0.768 195 P CB 0.911 32.588 31.700 -0.039 0.000 0.838 196 E N 1.710 121.889 120.200 -0.035 0.000 3.064 196 E HA -0.210 4.141 4.350 0.001 0.000 0.247 196 E C -0.026 176.553 176.600 -0.035 0.000 1.372 196 E CA 1.738 58.118 56.400 -0.032 0.000 1.837 196 E CB -1.743 27.936 29.700 -0.035 0.000 2.036 196 E HN 0.674 nan 8.360 nan 0.000 0.546 197 D N 0.402 120.779 120.400 -0.038 0.000 2.388 197 D HA 0.103 4.743 4.640 0.001 0.000 0.221 197 D C 0.009 176.274 176.300 -0.059 0.000 1.133 197 D CA -0.062 53.914 54.000 -0.039 0.000 0.831 197 D CB 0.175 40.957 40.800 -0.030 0.000 0.962 197 D HN 0.104 nan 8.370 nan 0.000 0.502 198 K N 0.514 120.866 120.400 -0.080 0.000 2.177 198 K HA 0.583 4.903 4.320 0.001 0.000 0.238 198 K C 0.354 176.856 176.600 -0.162 0.000 1.015 198 K CA -0.815 55.400 56.287 -0.120 0.000 0.922 198 K CB 2.255 34.680 32.500 -0.124 0.000 1.127 198 K HN 0.086 nan 8.250 nan 0.000 0.469 199 V N -2.938 116.831 119.914 -0.242 0.000 3.120 199 V HA 0.529 4.650 4.120 0.001 0.000 0.303 199 V C -0.685 175.144 176.094 -0.442 0.000 1.238 199 V CA -0.856 61.217 62.300 -0.379 0.000 1.008 199 V CB 1.871 33.417 31.823 -0.462 0.000 1.064 199 V HN 0.648 nan 8.190 nan 0.000 0.434 200 T N 4.178 118.435 114.554 -0.494 0.000 2.823 200 T HA 0.715 5.065 4.350 0.001 0.000 0.279 200 T C -0.481 173.910 174.700 -0.516 0.000 0.998 200 T CA -0.330 61.520 62.100 -0.417 0.000 0.994 200 T CB 1.147 69.879 68.868 -0.227 0.000 0.960 200 T HN 0.671 nan 8.240 nan 0.000 0.448 201 L N 3.589 124.501 121.223 -0.519 0.000 2.324 201 L HA 0.531 4.871 4.340 0.001 0.000 0.274 201 L C 0.260 177.039 176.870 -0.153 0.000 1.012 201 L CA -0.695 53.879 54.840 -0.444 0.000 0.859 201 L CB 1.125 42.732 42.059 -0.753 0.000 1.224 201 L HN 0.377 nan 8.230 nan 0.000 0.429 202 R N 2.484 122.983 120.500 -0.002 0.000 2.255 202 R HA 0.403 4.744 4.340 0.001 0.000 0.326 202 R C -0.935 175.421 176.300 0.093 0.000 0.986 202 R CA -0.336 55.757 56.100 -0.013 0.000 0.847 202 R CB 1.414 31.503 30.300 -0.351 0.000 1.111 202 R HN 0.640 nan 8.270 nan 0.000 0.452 203 c N 6.943 125.653 118.600 0.183 0.000 2.285 203 c HA 0.530 5.100 4.570 0.001 0.000 0.335 203 c C -1.069 172.987 174.090 -0.056 0.000 1.267 203 c CA -0.691 55.673 56.329 0.058 0.000 1.762 203 c CB -0.647 41.745 42.510 -0.195 0.000 2.365 203 c HN 0.877 nan 8.230 nan 0.000 0.527 204 W N 4.503 125.774 121.300 -0.048 0.000 2.520 204 W HA 0.622 5.280 4.660 -0.002 0.000 0.323 204 W C -0.033 176.571 176.519 0.142 0.000 1.062 204 W CA -0.498 56.881 57.345 0.057 0.000 1.215 204 W CB 1.263 30.663 29.460 -0.099 0.000 1.340 204 W HN 0.902 nan 8.180 nan 0.000 0.516 205 A N 4.492 127.590 122.820 0.464 0.000 2.319 205 A HA 0.876 5.197 4.320 0.001 0.000 0.310 205 A C -1.267 176.655 177.584 0.564 0.000 1.152 205 A CA -0.600 51.676 52.037 0.400 0.000 0.783 205 A CB 0.511 19.641 19.000 0.216 0.000 1.184 205 A HN 0.713 nan 8.150 nan 0.000 0.474 206 L N 1.289 122.784 121.223 0.453 0.000 2.323 206 L HA 0.722 5.063 4.340 0.001 0.000 0.265 206 L C 1.181 178.177 176.870 0.209 0.000 1.012 206 L CA -0.540 54.492 54.840 0.319 0.000 0.820 206 L CB 1.873 44.075 42.059 0.238 0.000 1.334 206 L HN 1.125 nan 8.230 nan 0.000 0.427 207 G N 1.834 110.654 108.800 0.033 0.000 2.393 207 G HA2 -0.292 3.668 3.960 0.001 0.000 0.299 207 G HA3 -0.292 3.668 3.960 0.001 0.000 0.299 207 G C -0.451 174.498 174.900 0.081 0.000 0.990 207 G CA 0.614 45.712 45.100 -0.004 0.000 1.118 207 G HN 0.497 nan 8.290 nan 0.000 0.513 208 F N -1.366 118.649 119.950 0.109 0.000 2.470 208 F HA 0.888 5.417 4.527 0.002 0.000 0.329 208 F C -0.354 175.586 175.800 0.234 0.000 1.072 208 F CA -3.209 54.796 58.000 0.009 0.000 0.989 208 F CB 1.414 40.231 39.000 -0.305 0.000 1.193 208 F HN 0.200 nan 8.300 nan 0.000 0.481 209 Y N 2.570 123.104 120.300 0.390 0.000 2.480 209 Y HA 0.496 5.046 4.550 -0.000 0.000 0.329 209 Y C -2.951 173.262 175.900 0.521 0.000 1.127 209 Y CA -2.288 56.088 58.100 0.459 0.000 1.037 209 Y CB 2.371 41.029 38.460 0.330 0.000 1.320 209 Y HN 0.547 nan 8.280 nan 0.000 0.446 210 P HA 0.150 nan 4.420 nan 0.000 0.277 210 P C 0.012 177.205 177.300 -0.179 0.000 1.276 210 P CA 0.614 63.154 63.100 -0.933 0.000 0.788 210 P CB 0.819 32.053 31.700 -0.776 0.000 1.114 211 A N -0.385 122.077 122.820 -0.598 0.000 1.978 211 A HA -0.130 4.191 4.320 0.001 0.000 0.220 211 A C 0.744 178.299 177.584 -0.049 0.000 1.170 211 A CA 1.196 52.872 52.037 -0.602 0.000 0.636 211 A CB -1.386 16.828 19.000 -1.310 0.000 0.810 211 A HN 0.544 nan 8.150 nan 0.000 0.448 212 D N -0.397 119.937 120.400 -0.110 0.000 2.586 212 D HA 0.278 4.919 4.640 0.001 0.000 0.234 212 D C -0.278 176.021 176.300 -0.003 0.000 1.132 212 D CA 1.080 55.041 54.000 -0.065 0.000 0.860 212 D CB 0.738 41.479 40.800 -0.098 0.000 1.159 212 D HN 0.432 nan 8.370 nan 0.000 0.490 213 I N 0.273 120.802 120.570 -0.068 0.000 2.836 213 I HA 0.110 4.280 4.170 0.001 0.000 0.298 213 I C -1.503 174.562 176.117 -0.087 0.000 1.600 213 I CA -0.296 60.928 61.300 -0.127 0.000 0.972 213 I CB 2.354 40.026 38.000 -0.547 0.000 1.385 213 I HN 0.201 nan 8.210 nan 0.000 0.520 214 T N 5.665 120.200 114.554 -0.032 0.000 2.952 214 T HA 0.634 4.984 4.350 0.001 0.000 0.305 214 T C -1.162 173.592 174.700 0.090 0.000 1.064 214 T CA -0.489 61.626 62.100 0.026 0.000 1.008 214 T CB 1.670 70.559 68.868 0.034 0.000 1.078 214 T HN 0.314 nan 8.240 nan 0.000 0.459 215 L N 2.744 123.998 121.223 0.052 0.000 2.370 215 L HA 0.871 5.211 4.340 0.001 0.000 0.266 215 L C 0.111 177.017 176.870 0.061 0.000 1.002 215 L CA -0.985 53.871 54.840 0.027 0.000 0.818 215 L CB 2.449 44.480 42.059 -0.048 0.000 1.325 215 L HN 0.844 nan 8.230 nan 0.000 0.418 216 T N -2.806 111.770 114.554 0.037 0.000 2.883 216 T HA 0.582 4.933 4.350 0.001 0.000 0.301 216 T C -1.649 173.033 174.700 -0.029 0.000 1.158 216 T CA -0.707 61.457 62.100 0.108 0.000 1.007 216 T CB 1.686 70.709 68.868 0.258 0.000 1.186 216 T HN 0.487 nan 8.240 nan 0.000 0.499 217 W N 0.727 122.128 121.300 0.169 0.000 2.736 217 W HA 0.618 5.278 4.660 -0.000 0.000 0.335 217 W C -0.243 176.406 176.519 0.216 0.000 1.059 217 W CA -0.587 56.855 57.345 0.163 0.000 1.226 217 W CB 2.268 31.813 29.460 0.142 0.000 1.416 217 W HN 0.683 nan 8.180 nan 0.000 0.505 218 Q N 2.774 122.894 119.800 0.534 0.000 2.394 218 Q HA 0.492 4.833 4.340 0.001 0.000 0.273 218 Q C -1.537 174.638 176.000 0.291 0.000 1.089 218 Q CA -1.449 54.582 55.803 0.379 0.000 0.812 218 Q CB 3.039 31.998 28.738 0.368 0.000 1.353 218 Q HN 0.311 nan 8.270 nan 0.000 0.438 219 L N 3.569 124.865 121.223 0.121 0.000 2.313 219 L HA 0.361 4.702 4.340 0.001 0.000 0.273 219 L C -0.844 175.993 176.870 -0.055 0.000 1.028 219 L CA 0.060 54.806 54.840 -0.156 0.000 0.871 219 L CB 0.055 41.993 42.059 -0.200 0.000 1.242 219 L HN 0.598 nan 8.230 nan 0.000 0.434 220 N N 4.072 122.751 118.700 -0.035 0.000 2.727 220 N HA -0.191 4.549 4.740 0.001 0.000 0.251 220 N C 0.683 176.217 175.510 0.040 0.000 1.040 220 N CA 1.199 54.251 53.050 0.004 0.000 0.712 220 N CB -1.295 37.189 38.487 -0.005 0.000 0.912 220 N HN 1.176 nan 8.380 nan 0.000 0.545 221 G N 0.021 108.874 108.800 0.088 0.000 2.368 221 G HA2 -0.217 3.743 3.960 0.001 0.000 0.290 221 G HA3 -0.217 3.743 3.960 0.001 0.000 0.290 221 G C -0.552 174.394 174.900 0.077 0.000 1.098 221 G CA 0.467 45.623 45.100 0.093 0.000 1.073 221 G HN 0.614 nan 8.290 nan 0.000 0.511 222 E N -0.351 119.913 120.200 0.106 0.000 2.406 222 E HA 0.158 4.509 4.350 0.001 0.000 0.297 222 E C -0.545 176.136 176.600 0.136 0.000 0.917 222 E CA -0.749 55.706 56.400 0.092 0.000 0.795 222 E CB 1.425 31.166 29.700 0.068 0.000 1.285 222 E HN 0.418 nan 8.360 nan 0.000 0.400 223 E N 2.998 123.274 120.200 0.126 0.000 2.341 223 E HA 0.016 4.366 4.350 0.001 0.000 0.256 223 E C -0.058 176.634 176.600 0.154 0.000 1.125 223 E CA 0.129 56.624 56.400 0.158 0.000 0.939 223 E CB 0.387 30.155 29.700 0.114 0.000 0.991 223 E HN 0.341 nan 8.360 nan 0.000 0.458 224 L N 5.564 126.913 121.223 0.209 0.000 2.511 224 L HA 0.048 4.389 4.340 0.001 0.000 0.239 224 L C 0.893 177.857 176.870 0.157 0.000 1.400 224 L CA -0.017 54.934 54.840 0.185 0.000 1.226 224 L CB -0.415 41.787 42.059 0.238 0.000 1.475 224 L HN 0.611 nan 8.230 nan 0.000 0.428 225 I N -0.046 120.594 120.570 0.117 0.000 3.550 225 I HA -0.151 4.019 4.170 0.001 0.000 0.295 225 I C 2.177 178.334 176.117 0.066 0.000 1.291 225 I CA 0.558 61.913 61.300 0.091 0.000 1.298 225 I CB -0.149 37.890 38.000 0.065 0.000 1.026 225 I HN 0.613 nan 8.210 nan 0.000 0.491 226 Q N 0.813 120.652 119.800 0.064 0.000 2.200 226 Q HA -0.070 4.270 4.340 0.001 0.000 0.197 226 Q C 0.710 176.731 176.000 0.036 0.000 0.953 226 Q CA 0.943 56.773 55.803 0.044 0.000 0.851 226 Q CB 0.556 29.317 28.738 0.039 0.000 0.938 226 Q HN 0.349 nan 8.270 nan 0.000 0.488 227 D N 0.538 120.961 120.400 0.039 0.000 2.559 227 D HA 0.128 4.769 4.640 0.001 0.000 0.234 227 D C -0.471 175.838 176.300 0.016 0.000 1.226 227 D CA 0.014 54.025 54.000 0.017 0.000 0.830 227 D CB 0.410 41.209 40.800 -0.001 0.000 1.028 227 D HN 0.321 nan 8.370 nan 0.000 0.492 228 M N 1.242 120.873 119.600 0.052 0.000 2.113 228 M HA 0.197 4.678 4.480 0.001 0.000 0.352 228 M C -0.294 176.051 176.300 0.075 0.000 1.170 228 M CA -0.286 55.066 55.300 0.086 0.000 1.053 228 M CB 1.592 34.295 32.600 0.172 0.000 1.601 228 M HN -0.232 nan 8.290 nan 0.000 0.459 229 E N 6.165 126.421 120.200 0.093 0.000 2.216 229 E HA 0.646 4.997 4.350 0.001 0.000 0.279 229 E C -1.610 175.010 176.600 0.034 0.000 0.997 229 E CA -0.702 55.745 56.400 0.077 0.000 0.817 229 E CB 1.250 31.034 29.700 0.140 0.000 1.096 229 E HN 0.788 nan 8.360 nan 0.000 0.393 230 L N 1.488 122.600 121.223 -0.186 0.000 2.518 230 L HA 0.669 5.009 4.340 0.001 0.000 0.257 230 L C -0.847 175.654 176.870 -0.616 0.000 0.980 230 L CA -1.163 53.392 54.840 -0.475 0.000 0.837 230 L CB 1.371 43.293 42.059 -0.228 0.000 1.410 230 L HN 0.329 nan 8.230 nan 0.000 0.410 231 V N -1.661 117.674 119.914 -0.964 0.000 2.837 231 V HA 0.562 4.682 4.120 0.001 0.000 0.310 231 V C 0.134 176.014 176.094 -0.357 0.000 1.059 231 V CA -0.653 61.258 62.300 -0.648 0.000 1.004 231 V CB 1.475 32.823 31.823 -0.791 0.000 1.045 231 V HN 0.887 nan 8.190 nan 0.000 0.465 232 E N 1.057 121.141 120.200 -0.194 0.000 2.373 232 E HA 0.182 4.533 4.350 0.001 0.000 0.267 232 E C -0.014 176.568 176.600 -0.031 0.000 1.032 232 E CA -0.161 56.184 56.400 -0.090 0.000 0.889 232 E CB 0.854 30.528 29.700 -0.044 0.000 0.984 232 E HN 0.812 nan 8.360 nan 0.000 0.425 233 T N 3.865 118.438 114.554 0.032 0.000 2.866 233 T HA -0.005 4.345 4.350 0.001 0.000 0.293 233 T C 0.455 175.263 174.700 0.180 0.000 1.005 233 T CA 0.548 62.739 62.100 0.152 0.000 1.162 233 T CB -0.042 68.929 68.868 0.171 0.000 0.968 233 T HN 0.381 nan 8.240 nan 0.000 0.530 234 R N 3.543 124.174 120.500 0.220 0.000 2.750 234 R HA 0.596 4.936 4.340 0.001 0.000 0.281 234 R C -3.232 173.178 176.300 0.184 0.000 0.972 234 R CA -2.544 53.674 56.100 0.197 0.000 0.912 234 R CB 1.415 31.788 30.300 0.122 0.000 1.187 234 R HN 0.260 nan 8.270 nan 0.000 0.464 235 P HA 0.072 nan 4.420 nan 0.000 0.275 235 P C -0.097 177.090 177.300 -0.189 0.000 1.227 235 P CA -0.115 62.827 63.100 -0.264 0.000 0.781 235 P CB 1.651 33.207 31.700 -0.239 0.000 0.906 236 A N 3.073 125.730 122.820 -0.272 0.000 1.970 236 A HA 0.285 4.605 4.320 0.001 0.000 0.216 236 A C 1.662 179.168 177.584 -0.130 0.000 1.170 236 A CA 1.590 53.536 52.037 -0.151 0.000 0.645 236 A CB -1.200 17.707 19.000 -0.155 0.000 0.816 236 A HN 0.684 nan 8.150 nan 0.000 0.447 237 G N -0.348 108.344 108.800 -0.180 0.000 2.211 237 G HA2 -0.216 3.744 3.960 0.001 0.000 0.201 237 G HA3 -0.216 3.744 3.960 0.001 0.000 0.201 237 G C 0.249 175.076 174.900 -0.121 0.000 0.997 237 G CA 0.850 45.874 45.100 -0.126 0.000 0.652 237 G HN 0.827 nan 8.290 nan 0.000 0.500 238 D N -0.761 119.553 120.400 -0.142 0.000 2.440 238 D HA 0.476 5.117 4.640 0.001 0.000 0.216 238 D C 1.658 177.874 176.300 -0.140 0.000 1.150 238 D CA 0.812 54.743 54.000 -0.115 0.000 0.832 238 D CB 0.047 40.794 40.800 -0.088 0.000 0.992 238 D HN 1.489 nan 8.370 nan 0.000 0.502 239 G N -0.053 108.624 108.800 -0.205 0.000 2.339 239 G HA2 -0.242 3.718 3.960 0.001 0.000 0.209 239 G HA3 -0.242 3.718 3.960 0.001 0.000 0.209 239 G C 0.625 175.367 174.900 -0.263 0.000 1.015 239 G CA 0.152 45.124 45.100 -0.214 0.000 0.635 239 G HN 0.778 nan 8.290 nan 0.000 0.499 240 T N -0.862 113.537 114.554 -0.259 0.000 2.810 240 T HA 0.757 5.107 4.350 0.001 0.000 0.277 240 T C 0.020 174.363 174.700 -0.596 0.000 0.973 240 T CA -0.329 61.651 62.100 -0.200 0.000 0.949 240 T CB 1.692 70.494 68.868 -0.109 0.000 1.075 240 T HN 0.436 nan 8.240 nan 0.000 0.537 241 F N -0.506 119.132 119.950 -0.518 0.000 2.631 241 F HA 0.619 5.147 4.527 0.001 0.000 0.328 241 F C 0.401 175.586 175.800 -1.026 0.000 1.067 241 F CA -1.008 56.575 58.000 -0.695 0.000 0.969 241 F CB 2.283 40.914 39.000 -0.614 0.000 1.332 241 F HN 0.594 nan 8.300 nan 0.000 0.490 242 Q N 0.584 120.257 119.800 -0.213 0.000 2.484 242 Q HA 0.709 5.049 4.340 0.001 0.000 0.285 242 Q C -1.536 174.707 176.000 0.405 0.000 1.097 242 Q CA -1.361 54.520 55.803 0.130 0.000 0.802 242 Q CB 3.757 32.624 28.738 0.215 0.000 1.444 242 Q HN 0.537 nan 8.270 nan 0.000 0.429 243 K N 0.970 121.666 120.400 0.493 0.000 2.653 243 K HA 0.341 4.661 4.320 0.001 0.000 0.274 243 K C -2.110 174.634 176.600 0.239 0.000 0.974 243 K CA -0.563 55.888 56.287 0.273 0.000 0.868 243 K CB 1.501 34.156 32.500 0.259 0.000 1.408 243 K HN 0.758 nan 8.250 nan 0.000 0.397 244 W N 1.297 122.557 121.300 -0.067 0.000 3.029 244 W HA 0.864 5.523 4.660 -0.003 0.000 0.339 244 W C -1.844 174.568 176.519 -0.179 0.000 1.198 244 W CA -1.047 56.125 57.345 -0.289 0.000 1.148 244 W CB 1.443 30.355 29.460 -0.913 0.000 1.451 244 W HN 0.710 nan 8.180 nan 0.000 0.564 245 A N 1.854 124.891 122.820 0.362 0.000 2.520 245 A HA 0.763 5.083 4.320 0.001 0.000 0.298 245 A C -0.947 177.022 177.584 0.641 0.000 1.051 245 A CA -0.375 51.882 52.037 0.367 0.000 0.690 245 A CB 1.602 20.724 19.000 0.204 0.000 1.281 245 A HN 1.100 nan 8.150 nan 0.000 0.402 246 S N -0.126 115.897 115.700 0.539 0.000 2.588 246 S HA 0.889 5.359 4.470 0.001 0.000 0.275 246 S C -0.592 173.975 174.600 -0.054 0.000 1.130 246 S CA -0.103 58.249 58.200 0.254 0.000 0.855 246 S CB 1.247 64.503 63.200 0.093 0.000 1.116 246 S HN 2.188 nan 8.310 nan 0.000 0.472 247 V N -1.592 118.045 119.914 -0.462 0.000 3.130 247 V HA 0.897 5.018 4.120 0.001 0.000 0.310 247 V C -1.016 174.786 176.094 -0.487 0.000 1.158 247 V CA -0.965 61.064 62.300 -0.452 0.000 1.029 247 V CB 1.483 32.939 31.823 -0.611 0.000 1.057 247 V HN 0.859 nan 8.190 nan 0.000 0.436 248 V N 2.995 122.691 119.914 -0.363 0.000 2.347 248 V HA 0.683 4.803 4.120 0.001 0.000 0.280 248 V C 0.208 176.070 176.094 -0.387 0.000 1.021 248 V CA -0.051 62.044 62.300 -0.342 0.000 0.847 248 V CB 1.167 32.863 31.823 -0.211 0.000 0.990 248 V HN 1.103 nan 8.190 nan 0.000 0.444 249 V N 3.806 123.428 119.914 -0.487 0.000 3.103 249 V HA 0.797 4.917 4.120 0.001 0.000 0.318 249 V C -2.837 173.100 176.094 -0.261 0.000 1.114 249 V CA -3.013 58.997 62.300 -0.483 0.000 1.020 249 V CB 2.074 33.322 31.823 -0.960 0.000 1.085 249 V HN 0.617 nan 8.190 nan 0.000 0.446 250 P HA 0.295 nan 4.420 nan 0.000 0.275 250 P C -0.637 176.619 177.300 -0.073 0.000 1.228 250 P CA -0.328 62.717 63.100 -0.092 0.000 0.786 250 P CB 0.476 32.138 31.700 -0.064 0.000 0.927 251 L N 3.023 124.215 121.223 -0.052 0.000 2.500 251 L HA 0.322 4.662 4.340 0.001 0.000 0.272 251 L C 1.293 178.172 176.870 0.014 0.000 1.149 251 L CA 1.797 56.631 54.840 -0.009 0.000 0.897 251 L CB -1.176 40.881 42.059 -0.003 0.000 1.178 251 L HN 0.772 nan 8.230 nan 0.000 0.473 252 G N 3.378 112.211 108.800 0.055 0.000 2.253 252 G HA2 -0.212 3.749 3.960 0.001 0.000 0.209 252 G HA3 -0.212 3.749 3.960 0.001 0.000 0.209 252 G C 0.723 175.672 174.900 0.081 0.000 0.997 252 G CA 0.023 45.166 45.100 0.071 0.000 0.640 252 G HN 0.483 nan 8.290 nan 0.000 0.496 253 K N 0.759 121.175 120.400 0.026 0.000 2.576 253 K HA 0.383 4.703 4.320 0.001 0.000 0.209 253 K C 1.335 178.095 176.600 0.267 0.000 1.049 253 K CA 0.095 56.352 56.287 -0.051 0.000 1.140 253 K CB 0.785 33.098 32.500 -0.310 0.000 0.871 253 K HN 0.443 nan 8.250 nan 0.000 0.479 254 E N 0.678 121.050 120.200 0.288 0.000 2.153 254 E HA -0.129 4.221 4.350 0.001 0.000 0.194 254 E C 1.323 178.217 176.600 0.489 0.000 0.988 254 E CA 1.030 57.640 56.400 0.350 0.000 0.811 254 E CB 0.161 30.089 29.700 0.380 0.000 0.746 254 E HN 0.131 nan 8.360 nan 0.000 0.466 255 Q N -0.668 119.415 119.800 0.472 0.000 2.482 255 Q HA -0.042 4.298 4.340 0.001 0.000 0.209 255 Q C 0.608 176.817 176.000 0.349 0.000 0.961 255 Q CA 0.609 56.632 55.803 0.367 0.000 0.945 255 Q CB 0.071 28.945 28.738 0.226 0.000 1.012 255 Q HN 0.479 nan 8.270 nan 0.000 0.515 256 Y N -1.209 119.205 120.300 0.190 0.000 2.490 256 Y HA 0.084 4.635 4.550 0.001 0.000 0.281 256 Y C -0.078 175.732 175.900 -0.149 0.000 1.174 256 Y CA -0.323 57.772 58.100 -0.008 0.000 1.295 256 Y CB 0.149 38.534 38.460 -0.125 0.000 1.062 256 Y HN -0.029 nan 8.280 nan 0.000 0.522 257 Y N -0.875 119.605 120.300 0.301 0.000 2.524 257 Y HA 0.563 5.114 4.550 0.002 0.000 0.344 257 Y C 0.335 176.470 175.900 0.391 0.000 1.012 257 Y CA -1.588 56.702 58.100 0.317 0.000 1.068 257 Y CB 2.043 40.632 38.460 0.216 0.000 1.249 257 Y HN -0.183 nan 8.280 nan 0.000 0.468 258 T N -1.092 113.783 114.554 0.536 0.000 2.923 258 T HA 0.483 4.833 4.350 0.001 0.000 0.311 258 T C -1.268 173.307 174.700 -0.210 0.000 1.183 258 T CA -0.756 61.460 62.100 0.194 0.000 1.020 258 T CB 1.071 69.936 68.868 -0.005 0.000 1.165 258 T HN 0.888 nan 8.240 nan 0.000 0.482 259 c N 3.643 121.841 118.600 -0.670 0.000 2.370 259 c HA 0.772 5.343 4.570 0.001 0.000 0.354 259 c C -0.684 172.881 174.090 -0.874 0.000 1.218 259 c CA -0.184 55.515 56.329 -1.049 0.000 2.154 259 c CB -0.270 41.510 42.510 -1.216 0.000 2.391 259 c HN 1.010 nan 8.230 nan 0.000 0.540 260 H N 3.221 122.081 119.070 -0.349 0.000 2.667 260 H HA 0.508 5.065 4.556 0.001 0.000 0.353 260 H C -1.007 174.076 175.328 -0.409 0.000 1.072 260 H CA -0.268 55.566 56.048 -0.356 0.000 1.214 260 H CB 1.813 31.413 29.762 -0.269 0.000 1.600 260 H HN 0.514 nan 8.280 nan 0.000 0.527 261 V N 4.528 124.218 119.914 -0.373 0.000 2.409 261 V HA 0.226 4.346 4.120 0.001 0.000 0.291 261 V C -0.911 174.972 176.094 -0.352 0.000 1.020 261 V CA -0.771 61.367 62.300 -0.271 0.000 0.848 261 V CB 0.794 32.521 31.823 -0.160 0.000 0.990 261 V HN 0.588 nan 8.190 nan 0.000 0.430 262 Y N 3.932 124.213 120.300 -0.030 0.000 2.402 262 Y HA 0.660 5.210 4.550 0.000 0.000 0.332 262 Y C 0.008 175.904 175.900 -0.007 0.000 0.960 262 Y CA -0.423 57.665 58.100 -0.020 0.000 1.228 262 Y CB 1.141 39.579 38.460 -0.037 0.000 1.120 262 Y HN 0.779 nan 8.280 nan 0.000 0.491 263 H N 1.759 120.837 119.070 0.014 0.000 2.768 263 H HA 0.200 4.757 4.556 0.001 0.000 0.371 263 H C 0.670 175.999 175.328 0.002 0.000 1.151 263 H CA -0.965 55.058 56.048 -0.041 0.000 1.165 263 H CB 1.790 31.497 29.762 -0.092 0.000 1.722 263 H HN 0.672 nan 8.280 nan 0.000 0.543 264 Q N 2.192 121.590 119.800 -0.671 0.000 2.364 264 Q HA -0.021 4.319 4.340 0.001 0.000 0.207 264 Q C 1.100 176.960 176.000 -0.233 0.000 0.970 264 Q CA 1.384 56.961 55.803 -0.377 0.000 0.888 264 Q CB 0.033 28.560 28.738 -0.351 0.000 0.951 264 Q HN 0.775 nan 8.270 nan 0.000 0.469 265 G N 1.581 110.254 108.800 -0.212 0.000 2.448 265 G HA2 0.041 4.002 3.960 0.001 0.000 0.218 265 G HA3 0.041 4.002 3.960 0.001 0.000 0.218 265 G C 0.684 175.664 174.900 0.133 0.000 1.135 265 G CA -0.151 45.033 45.100 0.140 0.000 0.784 265 G HN 0.196 nan 8.290 nan 0.000 0.543 266 L N 1.549 122.848 121.223 0.127 0.000 2.380 266 L HA 0.182 4.523 4.340 0.001 0.000 0.273 266 L C -0.531 176.368 176.870 0.048 0.000 1.138 266 L CA -1.446 53.447 54.840 0.088 0.000 0.832 266 L CB 1.307 43.413 42.059 0.080 0.000 1.124 266 L HN 0.038 nan 8.230 nan 0.000 0.454 267 P HA -0.109 nan 4.420 nan 0.000 0.219 267 P C -0.229 177.086 177.300 0.025 0.000 1.150 267 P CA 1.077 64.195 63.100 0.029 0.000 0.814 267 P CB 0.317 32.033 31.700 0.028 0.000 0.787 268 E N -0.893 119.321 120.200 0.024 0.000 2.354 268 E HA 0.455 4.806 4.350 0.001 0.000 0.283 268 E C -3.127 173.469 176.600 -0.005 0.000 0.938 268 E CA -2.438 53.972 56.400 0.018 0.000 0.777 268 E CB 0.997 30.705 29.700 0.013 0.000 1.222 268 E HN -0.245 nan 8.360 nan 0.000 0.423 269 P HA -0.110 nan 4.420 nan 0.000 0.272 269 P C -0.698 176.508 177.300 -0.155 0.000 1.194 269 P CA 0.345 63.338 63.100 -0.177 0.000 0.777 269 P CB 0.398 31.913 31.700 -0.309 0.000 0.814 270 L N 1.051 122.148 121.223 -0.210 0.000 2.344 270 L HA 0.491 4.831 4.340 0.001 0.000 0.272 270 L C 0.338 177.138 176.870 -0.117 0.000 1.035 270 L CA -0.223 54.544 54.840 -0.122 0.000 0.807 270 L CB 1.510 43.508 42.059 -0.101 0.000 1.237 270 L HN 0.290 nan 8.230 nan 0.000 0.442 271 T N 3.383 117.891 114.554 -0.076 0.000 2.949 271 T HA 0.658 5.009 4.350 0.001 0.000 0.300 271 T C -0.816 173.819 174.700 -0.108 0.000 0.988 271 T CA -0.447 61.590 62.100 -0.104 0.000 0.993 271 T CB 1.279 70.153 68.868 0.010 0.000 0.984 271 T HN 0.130 nan 8.240 nan 0.000 0.442 272 L N 1.830 122.950 121.223 -0.171 0.000 2.277 272 L HA 0.799 5.140 4.340 0.001 0.000 0.254 272 L C 0.085 176.946 176.870 -0.016 0.000 1.044 272 L CA -1.121 53.680 54.840 -0.065 0.000 0.842 272 L CB 1.269 43.307 42.059 -0.036 0.000 1.422 272 L HN 0.435 nan 8.230 nan 0.000 0.422 273 R N -1.065 119.499 120.500 0.106 0.000 2.795 273 R HA 0.310 4.650 4.340 0.001 0.000 0.268 273 R C -1.652 174.857 176.300 0.348 0.000 1.041 273 R CA -0.801 55.449 56.100 0.250 0.000 0.927 273 R CB 2.040 32.457 30.300 0.194 0.000 1.235 273 R HN 0.811 nan 8.270 nan 0.000 0.463 274 W N 2.684 124.115 121.300 0.218 0.000 2.264 274 W HA 0.017 4.678 4.660 0.001 0.000 0.331 274 W C -0.906 175.672 176.519 0.099 0.000 1.364 274 W CA 0.289 57.735 57.345 0.168 0.000 1.253 274 W CB 0.722 30.277 29.460 0.158 0.000 1.215 274 W HN 0.337 nan 8.180 nan 0.000 0.561 275 E N 7.964 127.838 120.200 -0.544 0.000 2.683 275 E HA 0.199 4.549 4.350 0.001 0.000 0.224 275 E C -2.155 173.730 176.600 -1.192 0.000 1.046 275 E CA -1.798 54.187 56.400 -0.691 0.000 0.811 275 E CB 0.791 30.334 29.700 -0.263 0.000 1.296 275 E HN 0.307 nan 8.360 nan 0.000 0.421 276 P HA 0.109 nan 4.420 nan 0.000 0.267 276 P C -2.178 174.847 177.300 -0.458 0.000 1.209 276 P CA -1.007 61.505 63.100 -0.980 0.000 0.763 276 P CB -0.128 31.203 31.700 -0.616 0.000 0.816 277 P HA 0.005 nan 4.420 nan 0.000 0.259 277 P C -1.759 175.468 177.300 -0.123 0.000 1.163 277 P CA -0.391 62.616 63.100 -0.154 0.000 0.760 277 P CB -0.580 31.073 31.700 -0.079 0.000 0.762 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.053 63.100 -0.079 0.000 0.800 278 P CB 0.000 31.658 31.700 -0.070 0.000 0.726