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 2q1t_1_A DATA FIRST_RESID 6 DATA SEQUENCE NASKLANTNV MVVGGAGFVG SNLVKRLLEL GVNQVHVVDN LLSAEKINVP DATA SEQUENCE DHPAVRFSET SITDDALLAS LQDEYDYVFH LATYHGNQSS IHDPLADHEN DATA SEQUENCE NTLTTLKLYE RLKHFKRLKK VVYSAAGXXX XXXXXXXXXX XEETDIVSLH DATA SEQUENCE NNDSPYSMSK IFGEFYSVYY HKQHQLPTVR ARFQNVYGPG EILGAGRWRG DATA SEQUENCE TPATVWRNVT PTFIYKALKG MPLPLENGGV ATRDFIFVED VANGLIACAA DATA SEQUENCE DGTPGGVYNI ASGKETSIAD LATKINEITG NNTELDRLPK RPWDNXXXXF DATA SEQUENCE GSPEKARREL GFSADVSIDD GLRKTIEWTK ANLAVIEQIM RKHDSALATY 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.493 175.510 -0.028 0.000 1.280 6 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 6 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 7 A N -0.085 122.717 122.820 -0.030 0.000 2.485 7 A HA 0.474 4.795 4.320 0.001 0.000 0.299 7 A C -0.786 176.786 177.584 -0.019 0.000 0.947 7 A CA 0.221 52.248 52.037 -0.017 0.000 0.595 7 A CB -0.426 18.567 19.000 -0.011 0.000 1.397 7 A HN 0.879 nan 8.150 nan 0.000 0.462 8 S N -0.204 115.495 115.700 -0.002 0.000 2.679 8 S HA 0.122 4.593 4.470 0.001 0.000 0.233 8 S C 0.937 175.552 174.600 0.025 0.000 0.951 8 S CA 0.599 58.803 58.200 0.007 0.000 0.973 8 S CB -0.294 62.914 63.200 0.013 0.000 0.778 8 S HN 0.655 nan 8.310 nan 0.000 0.477 9 K N 0.413 120.827 120.400 0.024 0.000 2.281 9 K HA 0.022 4.342 4.320 0.001 0.000 0.203 9 K C 0.906 177.565 176.600 0.099 0.000 1.046 9 K CA 0.931 57.258 56.287 0.067 0.000 0.938 9 K CB -0.298 32.247 32.500 0.075 0.000 0.737 9 K HN 0.369 nan 8.250 nan 0.000 0.458 10 L N 0.326 121.559 121.223 0.018 0.000 2.509 10 L HA 0.087 4.427 4.340 0.001 0.000 0.222 10 L C 0.597 177.514 176.870 0.078 0.000 1.123 10 L CA 0.067 54.926 54.840 0.032 0.000 0.856 10 L CB -0.246 41.764 42.059 -0.081 0.000 0.985 10 L HN -0.029 nan 8.230 nan 0.000 0.456 11 A N 0.225 123.080 122.820 0.058 0.000 2.546 11 A HA 0.090 4.410 4.320 0.001 0.000 0.243 11 A C 0.876 178.504 177.584 0.072 0.000 1.063 11 A CA 0.545 52.615 52.037 0.055 0.000 0.757 11 A CB -0.659 18.365 19.000 0.040 0.000 0.991 11 A HN 0.652 nan 8.150 nan 0.000 0.503 12 N N -0.819 117.921 118.700 0.066 0.000 2.800 12 N HA -0.195 4.545 4.740 0.001 0.000 0.250 12 N C 0.202 175.762 175.510 0.083 0.000 1.078 12 N CA 1.271 54.360 53.050 0.065 0.000 0.804 12 N CB -1.641 36.876 38.487 0.050 0.000 1.135 12 N HN 1.067 nan 8.380 nan 0.000 0.565 13 T N -2.654 111.974 114.554 0.123 0.000 2.881 13 T HA 0.477 4.828 4.350 0.001 0.000 0.278 13 T C 0.053 174.849 174.700 0.162 0.000 0.982 13 T CA -0.804 61.393 62.100 0.162 0.000 0.989 13 T CB 1.363 70.409 68.868 0.296 0.000 1.058 13 T HN 0.002 nan 8.240 nan 0.000 0.529 14 N N 0.593 119.391 118.700 0.162 0.000 2.422 14 N HA 0.557 5.297 4.740 0.001 0.000 0.266 14 N C -1.152 174.560 175.510 0.338 0.000 1.007 14 N CA -0.481 52.682 53.050 0.189 0.000 0.941 14 N CB 1.502 40.030 38.487 0.068 0.000 1.115 14 N HN 0.535 nan 8.380 nan 0.000 0.492 15 V N 2.568 122.709 119.914 0.379 0.000 2.656 15 V HA 0.450 4.571 4.120 0.001 0.000 0.307 15 V C -0.028 176.298 176.094 0.387 0.000 1.051 15 V CA -0.868 61.684 62.300 0.421 0.000 0.893 15 V CB 2.221 34.285 31.823 0.401 0.000 0.999 15 V HN 0.590 nan 8.190 nan 0.000 0.426 16 M N 4.679 124.420 119.600 0.235 0.000 2.336 16 M HA 0.696 5.177 4.480 0.001 0.000 0.342 16 M C -1.674 174.714 176.300 0.146 0.000 1.128 16 M CA -0.459 54.865 55.300 0.040 0.000 1.016 16 M CB 1.656 33.988 32.600 -0.446 0.000 1.665 16 M HN 0.458 nan 8.290 nan 0.000 0.445 17 V N 5.927 125.910 119.914 0.115 0.000 2.325 17 V HA 0.301 4.421 4.120 0.001 0.000 0.280 17 V C -0.316 175.826 176.094 0.081 0.000 1.016 17 V CA -0.833 61.552 62.300 0.142 0.000 0.818 17 V CB 1.082 32.953 31.823 0.079 0.000 1.019 17 V HN 0.707 nan 8.190 nan 0.000 0.434 18 V N 4.120 124.093 119.914 0.099 0.000 2.508 18 V HA 0.534 4.655 4.120 0.001 0.000 0.281 18 V C 1.411 177.597 176.094 0.153 0.000 1.041 18 V CA 1.029 63.384 62.300 0.092 0.000 1.016 18 V CB 0.599 32.473 31.823 0.086 0.000 0.984 18 V HN 1.224 nan 8.190 nan 0.000 0.478 19 G N 4.134 113.010 108.800 0.127 0.000 2.143 19 G HA2 -0.193 3.767 3.960 0.001 0.000 0.248 19 G HA3 -0.193 3.767 3.960 0.001 0.000 0.248 19 G C 0.872 175.826 174.900 0.090 0.000 0.991 19 G CA 0.237 45.411 45.100 0.124 0.000 0.689 19 G HN 1.323 nan 8.290 nan 0.000 0.522 20 G N -0.279 108.573 108.800 0.086 0.000 2.848 20 G HA2 0.390 4.351 3.960 0.001 0.000 0.208 20 G HA3 0.390 4.351 3.960 0.001 0.000 0.208 20 G C 1.502 176.410 174.900 0.014 0.000 1.152 20 G CA 1.616 46.739 45.100 0.039 0.000 0.789 20 G HN 1.488 nan 8.290 nan 0.000 0.531 21 A N 0.145 122.991 122.820 0.044 0.000 2.218 21 A HA 0.538 4.859 4.320 0.001 0.000 0.209 21 A C 1.667 179.257 177.584 0.009 0.000 1.168 21 A CA 0.759 52.788 52.037 -0.014 0.000 0.804 21 A CB -0.118 18.872 19.000 -0.017 0.000 0.834 21 A HN 0.448 nan 8.150 nan 0.000 0.482 22 G N -1.681 107.141 108.800 0.037 0.000 2.516 22 G HA2 0.309 4.270 3.960 0.001 0.000 0.276 22 G HA3 0.309 4.270 3.960 0.001 0.000 0.276 22 G C 0.690 175.637 174.900 0.078 0.000 1.390 22 G CA 0.071 45.210 45.100 0.065 0.000 1.050 22 G HN 0.186 nan 8.290 nan 0.000 0.519 23 F N -0.268 119.642 119.950 -0.067 0.000 2.039 23 F HA -0.086 4.441 4.527 0.001 0.000 0.294 23 F C 2.586 178.294 175.800 -0.154 0.000 1.130 23 F CA 1.830 59.758 58.000 -0.120 0.000 1.189 23 F CB -0.780 38.163 39.000 -0.095 0.000 0.983 23 F HN 0.036 nan 8.300 nan 0.000 0.471 24 V N 1.050 120.649 119.914 -0.525 0.000 2.295 24 V HA -0.178 3.943 4.120 0.001 0.000 0.246 24 V C 2.840 178.708 176.094 -0.376 0.000 1.049 24 V CA 1.863 63.774 62.300 -0.648 0.000 1.024 24 V CB -1.806 29.747 31.823 -0.450 0.000 0.648 24 V HN 0.581 nan 8.190 nan 0.000 0.447 25 G N 0.786 109.468 108.800 -0.196 0.000 2.553 25 G HA2 -0.371 3.589 3.960 0.001 0.000 0.218 25 G HA3 -0.371 3.589 3.960 0.001 0.000 0.218 25 G C 1.894 176.697 174.900 -0.163 0.000 1.195 25 G CA 1.930 46.944 45.100 -0.143 0.000 0.779 25 G HN 0.654 nan 8.290 nan 0.000 0.577 26 S N 0.925 116.549 115.700 -0.126 0.000 2.374 26 S HA -0.209 4.262 4.470 0.001 0.000 0.227 26 S C 2.096 176.593 174.600 -0.170 0.000 1.037 26 S CA 1.668 59.795 58.200 -0.120 0.000 1.024 26 S CB -0.582 62.572 63.200 -0.076 0.000 0.861 26 S HN 0.454 nan 8.310 nan 0.000 0.456 27 N N 1.440 119.996 118.700 -0.240 0.000 2.142 27 N HA -0.026 4.715 4.740 0.001 0.000 0.186 27 N C 1.750 177.085 175.510 -0.292 0.000 1.023 27 N CA 1.366 54.242 53.050 -0.290 0.000 0.852 27 N CB -0.530 37.709 38.487 -0.414 0.000 0.998 27 N HN 0.373 nan 8.380 nan 0.000 0.424 28 L N 1.555 122.579 121.223 -0.332 0.000 2.012 28 L HA -0.114 4.227 4.340 0.001 0.000 0.210 28 L C 2.172 178.859 176.870 -0.304 0.000 1.073 28 L CA 1.323 55.940 54.840 -0.372 0.000 0.748 28 L CB -0.658 41.118 42.059 -0.473 0.000 0.891 28 L HN -0.124 nan 8.230 nan 0.000 0.431 29 V N 0.233 120.009 119.914 -0.230 0.000 2.287 29 V HA -0.343 3.778 4.120 0.001 0.000 0.248 29 V C 2.924 178.930 176.094 -0.148 0.000 1.053 29 V CA 2.251 64.451 62.300 -0.165 0.000 1.027 29 V CB -1.221 30.534 31.823 -0.114 0.000 0.646 29 V HN 0.680 nan 8.190 nan 0.000 0.447 30 K N 0.782 121.099 120.400 -0.138 0.000 2.057 30 K HA -0.198 4.123 4.320 0.001 0.000 0.207 30 K C 2.054 178.591 176.600 -0.104 0.000 1.049 30 K CA 1.584 57.809 56.287 -0.103 0.000 0.931 30 K CB -0.821 31.628 32.500 -0.085 0.000 0.714 30 K HN 0.473 nan 8.250 nan 0.000 0.440 31 R N 1.004 121.420 120.500 -0.141 0.000 2.075 31 R HA 0.217 4.558 4.340 0.001 0.000 0.232 31 R C 2.460 178.688 176.300 -0.120 0.000 1.126 31 R CA 1.633 57.654 56.100 -0.130 0.000 0.963 31 R CB -0.981 29.217 30.300 -0.169 0.000 0.858 31 R HN 0.505 nan 8.270 nan 0.000 0.435 32 L N -0.020 121.114 121.223 -0.149 0.000 2.012 32 L HA -0.199 4.142 4.340 0.001 0.000 0.210 32 L C 2.346 179.173 176.870 -0.071 0.000 1.073 32 L CA 1.466 56.239 54.840 -0.112 0.000 0.748 32 L CB -0.586 41.402 42.059 -0.120 0.000 0.891 32 L HN 0.197 nan 8.230 nan 0.000 0.431 33 L N -0.060 121.110 121.223 -0.088 0.000 2.079 33 L HA -0.237 4.104 4.340 0.001 0.000 0.210 33 L C 2.711 179.566 176.870 -0.024 0.000 1.081 33 L CA 1.774 56.568 54.840 -0.076 0.000 0.752 33 L CB -0.664 41.319 42.059 -0.127 0.000 0.896 33 L HN 0.450 nan 8.230 nan 0.000 0.433 34 E N 0.535 120.718 120.200 -0.028 0.000 2.274 34 E HA -0.169 4.181 4.350 0.001 0.000 0.194 34 E C 1.969 178.563 176.600 -0.009 0.000 0.996 34 E CA 0.760 57.154 56.400 -0.010 0.000 0.840 34 E CB -0.114 29.579 29.700 -0.013 0.000 0.772 34 E HN 0.550 nan 8.360 nan 0.000 0.491 35 L N 0.489 121.699 121.223 -0.021 0.000 2.591 35 L HA 0.202 4.543 4.340 0.001 0.000 0.228 35 L C 1.131 178.003 176.870 0.003 0.000 1.133 35 L CA 0.457 55.289 54.840 -0.014 0.000 0.880 35 L CB 0.003 42.045 42.059 -0.030 0.000 1.033 35 L HN 0.460 nan 8.230 nan 0.000 0.450 36 G N 0.925 109.731 108.800 0.009 0.000 2.171 36 G HA2 -0.242 3.719 3.960 0.001 0.000 0.238 36 G HA3 -0.242 3.719 3.960 0.001 0.000 0.238 36 G C 0.304 175.224 174.900 0.034 0.000 1.039 36 G CA 0.144 45.259 45.100 0.025 0.000 0.759 36 G HN 0.220 nan 8.290 nan 0.000 0.501 37 V N -1.945 117.987 119.914 0.030 0.000 2.999 37 V HA 0.445 4.566 4.120 0.001 0.000 0.307 37 V C 1.529 177.655 176.094 0.054 0.000 1.084 37 V CA 0.716 63.048 62.300 0.054 0.000 1.155 37 V CB 1.009 32.868 31.823 0.061 0.000 0.975 37 V HN 0.341 nan 8.190 nan 0.000 0.490 38 N N 2.657 121.399 118.700 0.070 0.000 2.135 38 N HA 0.111 4.852 4.740 0.001 0.000 0.186 38 N C 0.662 176.210 175.510 0.063 0.000 1.027 38 N CA 1.775 54.862 53.050 0.062 0.000 0.849 38 N CB -0.081 38.439 38.487 0.055 0.000 1.002 38 N HN 1.169 nan 8.380 nan 0.000 0.425 39 Q N -0.477 119.374 119.800 0.084 0.000 2.315 39 Q HA 0.648 4.988 4.340 0.001 0.000 0.273 39 Q C -1.635 174.450 176.000 0.141 0.000 1.053 39 Q CA -0.870 54.992 55.803 0.098 0.000 0.817 39 Q CB 1.764 30.563 28.738 0.101 0.000 1.326 39 Q HN 0.106 nan 8.270 nan 0.000 0.423 40 V N 2.200 122.185 119.914 0.118 0.000 2.409 40 V HA 0.406 4.527 4.120 0.001 0.000 0.291 40 V C -0.315 175.931 176.094 0.253 0.000 1.020 40 V CA -0.689 61.710 62.300 0.166 0.000 0.848 40 V CB 1.289 33.155 31.823 0.071 0.000 0.990 40 V HN 0.978 nan 8.190 nan 0.000 0.430 41 H N 4.161 123.352 119.070 0.202 0.000 2.690 41 H HA 0.539 5.096 4.556 0.001 0.000 0.289 41 H C -0.931 174.493 175.328 0.160 0.000 1.089 41 H CA -0.679 55.492 56.048 0.205 0.000 1.299 41 H CB 1.329 31.269 29.762 0.296 0.000 1.405 41 H HN 0.504 nan 8.280 nan 0.000 0.463 42 V N 6.962 127.087 119.914 0.352 0.000 2.406 42 V HA 0.088 4.209 4.120 0.001 0.000 0.272 42 V C -0.083 176.127 176.094 0.194 0.000 1.043 42 V CA -0.556 61.893 62.300 0.248 0.000 0.915 42 V CB 1.215 33.228 31.823 0.317 0.000 0.988 42 V HN 0.495 nan 8.190 nan 0.000 0.466 43 V N 4.864 124.779 119.914 0.002 0.000 2.334 43 V HA 0.571 4.691 4.120 0.001 0.000 0.281 43 V C -0.428 175.711 176.094 0.075 0.000 1.016 43 V CA -0.290 61.977 62.300 -0.056 0.000 0.832 43 V CB 1.469 33.165 31.823 -0.213 0.000 0.999 43 V HN 0.921 nan 8.190 nan 0.000 0.439 44 D N 3.400 123.885 120.400 0.141 0.000 2.937 44 D HA 0.177 4.817 4.640 0.001 0.000 0.215 44 D C 0.052 176.457 176.300 0.174 0.000 1.274 44 D CA -0.371 53.755 54.000 0.210 0.000 0.869 44 D CB 2.082 43.088 40.800 0.344 0.000 1.675 44 D HN 0.522 nan 8.370 nan 0.000 0.538 45 N N 3.925 122.702 118.700 0.128 0.000 2.398 45 N HA 0.022 4.762 4.740 0.001 0.000 0.188 45 N C 1.124 176.720 175.510 0.143 0.000 1.122 45 N CA 0.029 53.142 53.050 0.104 0.000 0.866 45 N CB -0.266 38.268 38.487 0.079 0.000 0.970 45 N HN 0.633 nan 8.380 nan 0.000 0.462 46 L N -0.975 120.355 121.223 0.178 0.000 4.001 46 L HA -0.231 4.110 4.340 0.001 0.000 0.413 46 L C 1.117 178.058 176.870 0.119 0.000 1.185 46 L CA 0.078 55.010 54.840 0.155 0.000 0.963 46 L CB -1.541 40.622 42.059 0.173 0.000 1.976 46 L HN 0.206 nan 8.230 nan 0.000 0.939 47 L N 0.703 121.999 121.223 0.122 0.000 2.083 47 L HA -0.088 4.253 4.340 0.001 0.000 0.209 47 L C 1.923 178.836 176.870 0.072 0.000 1.083 47 L CA 2.617 57.529 54.840 0.119 0.000 0.752 47 L CB -0.052 42.105 42.059 0.163 0.000 0.899 47 L HN 0.556 nan 8.230 nan 0.000 0.433 48 S N -2.020 113.709 115.700 0.049 0.000 2.902 48 S HA 0.798 5.268 4.470 0.001 0.000 0.250 48 S C 0.029 174.616 174.600 -0.022 0.000 1.046 48 S CA -0.156 58.028 58.200 -0.027 0.000 1.069 48 S CB 0.071 63.231 63.200 -0.066 0.000 0.967 48 S HN 0.445 nan 8.310 nan 0.000 0.530 49 A N 0.879 123.714 122.820 0.026 0.000 2.569 49 A HA 0.850 5.171 4.320 0.001 0.000 0.290 49 A C -1.274 176.332 177.584 0.037 0.000 1.136 49 A CA -0.665 51.389 52.037 0.029 0.000 0.710 49 A CB 1.247 20.277 19.000 0.051 0.000 1.303 49 A HN 0.219 nan 8.150 nan 0.000 0.413 50 E N 0.523 120.737 120.200 0.023 0.000 2.195 50 E HA 0.274 4.624 4.350 0.001 0.000 0.271 50 E C -0.012 176.581 176.600 -0.012 0.000 0.923 50 E CA -0.658 55.753 56.400 0.018 0.000 0.790 50 E CB 2.132 31.844 29.700 0.020 0.000 1.155 50 E HN 0.713 nan 8.360 nan 0.000 0.402 51 K N 2.373 122.764 120.400 -0.016 0.000 2.283 51 K HA -0.070 4.251 4.320 0.001 0.000 0.202 51 K C 1.782 178.321 176.600 -0.100 0.000 1.048 51 K CA 0.746 56.980 56.287 -0.088 0.000 0.948 51 K CB -0.180 32.307 32.500 -0.022 0.000 0.742 51 K HN 0.570 nan 8.250 nan 0.000 0.458 52 I N -1.316 119.232 120.570 -0.036 0.000 2.800 52 I HA -0.179 3.991 4.170 0.001 0.000 0.266 52 I C 0.958 177.070 176.117 -0.009 0.000 1.249 52 I CA 1.159 62.450 61.300 -0.014 0.000 1.458 52 I CB -0.268 37.740 38.000 0.015 0.000 1.093 52 I HN 0.002 nan 8.210 nan 0.000 0.466 53 N N 0.946 119.628 118.700 -0.030 0.000 2.398 53 N HA 0.151 4.892 4.740 0.001 0.000 0.188 53 N C -0.259 175.194 175.510 -0.095 0.000 1.122 53 N CA 0.317 53.349 53.050 -0.031 0.000 0.866 53 N CB 0.758 39.240 38.487 -0.008 0.000 0.970 53 N HN 0.239 nan 8.380 nan 0.000 0.462 54 V N 3.683 123.493 119.914 -0.173 0.000 2.326 54 V HA 0.285 4.406 4.120 0.001 0.000 0.281 54 V C -2.053 173.948 176.094 -0.154 0.000 1.015 54 V CA -1.653 60.495 62.300 -0.252 0.000 0.823 54 V CB 1.526 32.972 31.823 -0.628 0.000 1.009 54 V HN 0.001 nan 8.190 nan 0.000 0.436 55 P HA 0.109 nan 4.420 nan 0.000 0.268 55 P C -0.672 176.662 177.300 0.057 0.000 1.205 55 P CA -0.090 63.023 63.100 0.023 0.000 0.771 55 P CB 0.933 32.676 31.700 0.073 0.000 0.858 56 D N 1.963 122.403 120.400 0.067 0.000 2.365 56 D HA 0.165 4.806 4.640 0.001 0.000 0.237 56 D C -0.687 175.683 176.300 0.116 0.000 1.190 56 D CA 0.363 54.414 54.000 0.085 0.000 0.867 56 D CB -0.259 40.572 40.800 0.052 0.000 1.050 56 D HN 0.332 nan 8.370 nan 0.000 0.491 57 H N 4.036 123.126 119.070 0.034 0.000 3.029 57 H HA 0.218 4.775 4.556 0.001 0.000 0.358 57 H C -2.142 173.210 175.328 0.040 0.000 1.129 57 H CA -1.255 54.812 56.048 0.032 0.000 1.230 57 H CB 2.568 32.348 29.762 0.029 0.000 1.827 57 H HN 0.140 nan 8.280 nan 0.000 0.530 58 P HA -0.011 nan 4.420 nan 0.000 0.223 58 P C 0.803 178.234 177.300 0.218 0.000 1.151 58 P CA 1.118 64.306 63.100 0.147 0.000 0.787 58 P CB 0.268 32.005 31.700 0.060 0.000 0.788 59 A N -0.413 122.656 122.820 0.414 0.000 2.147 59 A HA 0.176 4.496 4.320 0.001 0.000 0.211 59 A C 1.080 178.711 177.584 0.078 0.000 1.160 59 A CA 0.286 52.433 52.037 0.184 0.000 0.781 59 A CB -0.213 18.848 19.000 0.101 0.000 0.842 59 A HN 0.071 nan 8.150 nan 0.000 0.475 60 V N 1.730 121.704 119.914 0.100 0.000 2.318 60 V HA 0.262 4.382 4.120 0.001 0.000 0.271 60 V C 0.309 176.496 176.094 0.155 0.000 1.030 60 V CA -0.586 61.766 62.300 0.086 0.000 0.844 60 V CB 0.830 32.682 31.823 0.048 0.000 1.015 60 V HN 0.500 nan 8.190 nan 0.000 0.460 61 R N 4.556 125.157 120.500 0.168 0.000 2.308 61 R HA 0.375 4.715 4.340 0.001 0.000 0.305 61 R C -1.391 175.113 176.300 0.341 0.000 1.053 61 R CA -0.457 55.743 56.100 0.166 0.000 0.957 61 R CB 0.798 31.095 30.300 -0.006 0.000 1.022 61 R HN 0.505 nan 8.270 nan 0.000 0.461 62 F N 3.296 123.330 119.950 0.140 0.000 2.427 62 F HA 0.349 4.876 4.527 0.001 0.000 0.348 62 F C -1.073 174.827 175.800 0.167 0.000 1.125 62 F CA -0.671 57.426 58.000 0.162 0.000 0.989 62 F CB 1.737 40.800 39.000 0.106 0.000 1.165 62 F HN 0.349 nan 8.300 nan 0.000 0.442 63 S N 5.226 120.824 115.700 -0.171 0.000 2.404 63 S HA 0.119 4.590 4.470 0.001 0.000 0.309 63 S C 0.075 174.235 174.600 -0.734 0.000 1.076 63 S CA -0.585 57.427 58.200 -0.313 0.000 1.095 63 S CB 0.440 63.676 63.200 0.060 0.000 0.972 63 S HN 0.725 nan 8.310 nan 0.000 0.484 64 E N 3.524 123.174 120.200 -0.917 0.000 1.972 64 E HA 0.142 4.493 4.350 0.001 0.000 0.292 64 E C -0.196 176.263 176.600 -0.234 0.000 1.193 64 E CA -0.168 55.834 56.400 -0.663 0.000 1.228 64 E CB -0.359 29.088 29.700 -0.422 0.000 1.167 64 E HN 0.690 nan 8.360 nan 0.000 0.479 65 T N -1.245 113.210 114.554 -0.165 0.000 2.868 65 T HA 0.267 4.618 4.350 0.001 0.000 0.306 65 T C -0.197 174.481 174.700 -0.037 0.000 1.224 65 T CA -0.972 61.085 62.100 -0.072 0.000 1.012 65 T CB 1.496 70.326 68.868 -0.063 0.000 1.221 65 T HN 0.049 nan 8.240 nan 0.000 0.499 66 S N 0.172 115.864 115.700 -0.014 0.000 2.562 66 S HA 0.195 4.666 4.470 0.001 0.000 0.281 66 S C 1.169 175.748 174.600 -0.036 0.000 1.333 66 S CA -0.714 57.482 58.200 -0.007 0.000 1.052 66 S CB -0.134 63.067 63.200 0.001 0.000 0.884 66 S HN 0.691 nan 8.310 nan 0.000 0.506 67 I N 4.946 125.487 120.570 -0.048 0.000 2.850 67 I HA -0.073 4.098 4.170 0.001 0.000 0.266 67 I C 2.260 178.315 176.117 -0.104 0.000 1.257 67 I CA 1.826 63.069 61.300 -0.095 0.000 1.465 67 I CB -0.572 37.346 38.000 -0.137 0.000 1.091 67 I HN 0.913 nan 8.210 nan 0.000 0.467 68 T N -2.897 111.611 114.554 -0.076 0.000 3.148 68 T HA -0.025 4.325 4.350 0.001 0.000 0.253 68 T C 0.776 175.445 174.700 -0.051 0.000 1.134 68 T CA -0.024 62.032 62.100 -0.074 0.000 1.051 68 T CB -0.836 67.998 68.868 -0.057 0.000 0.959 68 T HN 0.387 nan 8.240 nan 0.000 0.525 69 D N 1.435 121.810 120.400 -0.041 0.000 2.371 69 D HA 0.106 4.747 4.640 0.001 0.000 0.256 69 D C 0.683 176.969 176.300 -0.024 0.000 1.193 69 D CA -0.266 53.719 54.000 -0.025 0.000 0.881 69 D CB 0.644 41.433 40.800 -0.019 0.000 1.143 69 D HN -0.042 nan 8.370 nan 0.000 0.473 70 D N 3.353 123.742 120.400 -0.018 0.000 2.104 70 D HA -0.206 4.434 4.640 0.001 0.000 0.194 70 D C 1.902 178.201 176.300 -0.001 0.000 0.994 70 D CA 1.487 55.478 54.000 -0.014 0.000 0.830 70 D CB -0.369 40.425 40.800 -0.009 0.000 0.959 70 D HN 0.555 nan 8.370 nan 0.000 0.452 71 A N 1.194 124.016 122.820 0.004 0.000 1.883 71 A HA -0.169 4.152 4.320 0.001 0.000 0.217 71 A C 2.307 179.905 177.584 0.024 0.000 1.186 71 A CA 1.418 53.463 52.037 0.013 0.000 0.624 71 A CB -0.959 18.048 19.000 0.012 0.000 0.822 71 A HN 0.336 nan 8.150 nan 0.000 0.444 72 L N -0.584 120.649 121.223 0.018 0.000 2.017 72 L HA -0.170 4.170 4.340 0.001 0.000 0.208 72 L C 2.436 179.333 176.870 0.045 0.000 1.073 72 L CA 1.686 56.546 54.840 0.034 0.000 0.745 72 L CB -0.304 41.762 42.059 0.012 0.000 0.894 72 L HN 0.438 nan 8.230 nan 0.000 0.432 73 L N 0.216 121.446 121.223 0.012 0.000 2.012 73 L HA -0.219 4.122 4.340 0.001 0.000 0.210 73 L C 2.892 179.792 176.870 0.050 0.000 1.073 73 L CA 1.363 56.205 54.840 0.003 0.000 0.748 73 L CB -0.868 41.166 42.059 -0.042 0.000 0.891 73 L HN 0.395 nan 8.230 nan 0.000 0.431 74 A N -0.324 122.522 122.820 0.045 0.000 2.070 74 A HA -0.192 4.129 4.320 0.001 0.000 0.220 74 A C 2.450 180.088 177.584 0.089 0.000 1.159 74 A CA 1.846 53.921 52.037 0.063 0.000 0.656 74 A CB -0.543 18.481 19.000 0.041 0.000 0.800 74 A HN 0.547 nan 8.150 nan 0.000 0.453 75 S N -0.784 114.972 115.700 0.093 0.000 2.501 75 S HA 0.228 4.698 4.470 0.001 0.000 0.220 75 S C 0.622 175.312 174.600 0.150 0.000 0.997 75 S CA -0.335 57.924 58.200 0.099 0.000 0.919 75 S CB -0.590 62.659 63.200 0.083 0.000 0.778 75 S HN 0.373 nan 8.310 nan 0.000 0.523 76 L N 2.652 124.006 121.223 0.218 0.000 2.490 76 L HA 0.203 4.544 4.340 0.001 0.000 0.274 76 L C 0.457 177.535 176.870 0.346 0.000 1.201 76 L CA -0.068 54.987 54.840 0.359 0.000 0.869 76 L CB 0.325 42.634 42.059 0.418 0.000 1.123 76 L HN 0.359 nan 8.230 nan 0.000 0.484 77 Q N 1.581 121.512 119.800 0.218 0.000 2.248 77 Q HA 0.168 4.509 4.340 0.001 0.000 0.263 77 Q C -0.641 175.094 176.000 -0.441 0.000 1.007 77 Q CA -0.699 55.040 55.803 -0.106 0.000 0.877 77 Q CB 1.733 30.384 28.738 -0.145 0.000 1.315 77 Q HN 0.390 nan 8.270 nan 0.000 0.454 78 D N 1.703 121.609 120.400 -0.824 0.000 2.688 78 D HA -0.005 4.636 4.640 0.001 0.000 0.228 78 D C 0.184 176.211 176.300 -0.456 0.000 1.116 78 D CA 0.112 53.505 54.000 -1.011 0.000 1.023 78 D CB -0.077 40.165 40.800 -0.930 0.000 1.100 78 D HN 0.592 nan 8.370 nan 0.000 0.487 79 E N 0.692 120.621 120.200 -0.453 0.000 2.758 79 E HA 0.042 4.393 4.350 0.001 0.000 0.215 79 E C -0.708 175.592 176.600 -0.498 0.000 0.985 79 E CA -0.582 55.545 56.400 -0.455 0.000 1.102 79 E CB -0.016 29.394 29.700 -0.484 0.000 1.042 79 E HN 0.153 nan 8.360 nan 0.000 0.480 80 Y N 1.104 121.413 120.300 0.015 0.000 2.352 80 Y HA 0.295 4.845 4.550 0.001 0.000 0.339 80 Y C 0.868 176.756 175.900 -0.022 0.000 0.992 80 Y CA -0.992 57.141 58.100 0.056 0.000 1.100 80 Y CB 1.479 40.021 38.460 0.136 0.000 1.192 80 Y HN -0.097 nan 8.280 nan 0.000 0.458 81 D N 1.581 122.026 120.400 0.076 0.000 2.213 81 D HA -0.068 4.573 4.640 0.001 0.000 0.205 81 D C -0.531 175.446 176.300 -0.539 0.000 0.961 81 D CA 1.530 55.392 54.000 -0.229 0.000 0.853 81 D CB 0.304 40.986 40.800 -0.197 0.000 0.967 81 D HN 0.400 nan 8.370 nan 0.000 0.496 82 Y N -0.500 119.865 120.300 0.108 0.000 2.504 82 Y HA 0.406 4.957 4.550 0.001 0.000 0.344 82 Y C -0.388 175.478 175.900 -0.057 0.000 1.023 82 Y CA -0.930 57.143 58.100 -0.045 0.000 1.020 82 Y CB 2.299 40.709 38.460 -0.084 0.000 1.282 82 Y HN -0.412 nan 8.280 nan 0.000 0.454 83 V N 3.709 123.584 119.914 -0.066 0.000 2.588 83 V HA 0.467 4.588 4.120 0.001 0.000 0.304 83 V C -1.204 174.762 176.094 -0.214 0.000 1.042 83 V CA -1.061 61.199 62.300 -0.066 0.000 0.877 83 V CB 1.614 33.398 31.823 -0.066 0.000 0.996 83 V HN 0.528 nan 8.190 nan 0.000 0.425 84 F N 3.284 123.297 119.950 0.104 0.000 2.426 84 F HA 0.466 4.994 4.527 0.001 0.000 0.348 84 F C 0.084 175.984 175.800 0.167 0.000 1.124 84 F CA -0.534 57.537 58.000 0.117 0.000 1.008 84 F CB 1.223 40.256 39.000 0.056 0.000 1.139 84 F HN 0.570 nan 8.300 nan 0.000 0.452 85 H N 5.108 124.325 119.070 0.246 0.000 2.690 85 H HA 0.445 5.002 4.556 0.001 0.000 0.280 85 H C -0.417 175.023 175.328 0.187 0.000 1.138 85 H CA -0.734 55.435 56.048 0.202 0.000 1.241 85 H CB 0.437 30.337 29.762 0.230 0.000 1.394 85 H HN 0.695 nan 8.280 nan 0.000 0.489 86 L N 3.311 124.624 121.223 0.150 0.000 2.808 86 L HA 0.476 4.817 4.340 0.001 0.000 0.246 86 L C 0.995 177.872 176.870 0.012 0.000 1.153 86 L CA -0.257 54.590 54.840 0.011 0.000 0.956 86 L CB 0.168 42.266 42.059 0.065 0.000 1.270 86 L HN 0.501 nan 8.230 nan 0.000 0.528 87 A N 0.232 123.112 122.820 0.101 0.000 2.407 87 A HA 0.560 4.881 4.320 0.001 0.000 0.248 87 A C 0.168 177.800 177.584 0.081 0.000 1.082 87 A CA 0.431 52.560 52.037 0.153 0.000 0.785 87 A CB 0.782 19.935 19.000 0.255 0.000 1.020 87 A HN 0.137 nan 8.150 nan 0.000 0.489 88 T N -0.620 114.012 114.554 0.129 0.000 2.739 88 T HA 0.437 4.788 4.350 0.001 0.000 0.303 88 T C -2.042 172.813 174.700 0.257 0.000 1.389 88 T CA -0.311 61.875 62.100 0.142 0.000 1.001 88 T CB 0.870 69.808 68.868 0.117 0.000 1.436 88 T HN 0.671 nan 8.240 nan 0.000 0.500 89 Y N 3.114 123.500 120.300 0.143 0.000 2.504 89 Y HA 0.426 4.977 4.550 0.001 0.000 0.339 89 Y C 0.071 176.093 175.900 0.204 0.000 0.974 89 Y CA -0.834 57.358 58.100 0.153 0.000 1.232 89 Y CB 0.081 38.611 38.460 0.117 0.000 1.108 89 Y HN 0.615 nan 8.280 nan 0.000 0.509 90 H N 5.288 124.213 119.070 -0.242 0.000 2.800 90 H HA 0.442 4.999 4.556 0.001 0.000 0.291 90 H C -0.103 174.953 175.328 -0.454 0.000 1.076 90 H CA 0.827 56.722 56.048 -0.254 0.000 1.452 90 H CB 0.463 30.116 29.762 -0.182 0.000 1.461 90 H HN 0.974 nan 8.280 nan 0.000 0.488 91 G N 3.767 112.299 108.800 -0.447 0.000 3.265 91 G HA2 -0.035 3.926 3.960 0.001 0.000 0.171 91 G HA3 -0.035 3.926 3.960 0.001 0.000 0.171 91 G C 0.735 175.287 174.900 -0.580 0.000 1.110 91 G CA -0.382 44.232 45.100 -0.809 0.000 0.855 91 G HN 0.557 nan 8.290 nan 0.000 0.658 92 N N -0.118 118.162 118.700 -0.699 0.000 2.021 92 N HA -0.204 4.537 4.740 0.001 0.000 0.198 92 N C 2.228 177.660 175.510 -0.129 0.000 1.041 92 N CA 1.936 54.803 53.050 -0.304 0.000 0.862 92 N CB -0.028 38.305 38.487 -0.256 0.000 1.048 92 N HN 0.471 nan 8.380 nan 0.000 0.427 93 Q N 0.314 120.021 119.800 -0.156 0.000 2.050 93 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 93 Q C 2.033 178.002 176.000 -0.052 0.000 0.980 93 Q CA 1.466 57.217 55.803 -0.087 0.000 0.840 93 Q CB 0.073 28.736 28.738 -0.126 0.000 0.898 93 Q HN 0.340 nan 8.270 nan 0.000 0.424 94 S N 0.535 116.152 115.700 -0.138 0.000 2.370 94 S HA -0.198 4.273 4.470 0.001 0.000 0.226 94 S C 2.082 176.815 174.600 0.221 0.000 1.033 94 S CA 1.435 59.575 58.200 -0.100 0.000 1.011 94 S CB -0.401 62.544 63.200 -0.424 0.000 0.852 94 S HN 0.588 nan 8.310 nan 0.000 0.457 95 S N 1.957 117.793 115.700 0.227 0.000 2.368 95 S HA -0.040 4.430 4.470 0.001 0.000 0.225 95 S C 1.821 176.539 174.600 0.197 0.000 1.030 95 S CA 0.990 59.382 58.200 0.320 0.000 0.999 95 S CB -0.791 62.591 63.200 0.304 0.000 0.844 95 S HN 0.484 nan 8.310 nan 0.000 0.459 96 I N 1.524 122.179 120.570 0.142 0.000 2.208 96 I HA -0.211 3.960 4.170 0.001 0.000 0.245 96 I C 2.801 179.002 176.117 0.139 0.000 1.097 96 I CA 2.005 63.374 61.300 0.114 0.000 1.363 96 I CB -0.602 37.451 38.000 0.088 0.000 1.051 96 I HN 0.418 nan 8.210 nan 0.000 0.413 97 H N 0.147 119.269 119.070 0.087 0.000 2.352 97 H HA -0.134 4.422 4.556 0.001 0.000 0.299 97 H C 0.530 175.920 175.328 0.103 0.000 1.097 97 H CA 1.628 57.737 56.048 0.101 0.000 1.311 97 H CB 0.224 30.043 29.762 0.096 0.000 1.377 97 H HN 0.136 nan 8.280 nan 0.000 0.504 98 D N -1.764 118.748 120.400 0.188 0.000 2.364 98 D HA 0.150 4.791 4.640 0.001 0.000 0.251 98 D C -2.224 174.113 176.300 0.061 0.000 1.282 98 D CA -1.927 52.129 54.000 0.093 0.000 0.927 98 D CB 1.150 42.043 40.800 0.156 0.000 1.267 98 D HN 0.098 nan 8.370 nan 0.000 0.531 99 P HA 0.007 nan 4.420 nan 0.000 0.222 99 P C 1.651 178.954 177.300 0.004 0.000 1.147 99 P CA 0.569 63.688 63.100 0.032 0.000 0.790 99 P CB 0.485 32.202 31.700 0.028 0.000 0.780 100 L N -1.233 119.977 121.223 -0.022 0.000 2.131 100 L HA -0.045 4.295 4.340 0.001 0.000 0.206 100 L C 2.438 179.262 176.870 -0.076 0.000 1.087 100 L CA 1.346 56.171 54.840 -0.024 0.000 0.767 100 L CB -1.197 40.845 42.059 -0.028 0.000 0.917 100 L HN -0.046 nan 8.230 nan 0.000 0.441 101 A N 0.223 122.930 122.820 -0.187 0.000 1.930 101 A HA -0.276 4.044 4.320 0.001 0.000 0.217 101 A C 1.928 179.008 177.584 -0.839 0.000 1.175 101 A CA 2.050 53.823 52.037 -0.440 0.000 0.627 101 A CB -0.603 18.147 19.000 -0.416 0.000 0.815 101 A HN 0.462 nan 8.150 nan 0.000 0.443 102 D N -1.555 118.426 120.400 -0.700 0.000 2.097 102 D HA -0.236 4.404 4.640 0.001 0.000 0.195 102 D C 1.905 178.121 176.300 -0.140 0.000 0.989 102 D CA 1.544 55.303 54.000 -0.401 0.000 0.827 102 D CB -0.296 40.523 40.800 0.033 0.000 0.966 102 D HN 0.593 nan 8.370 nan 0.000 0.456 103 H N -0.007 118.988 119.070 -0.125 0.000 2.290 103 H HA -0.153 4.403 4.556 0.001 0.000 0.298 103 H C 1.973 177.280 175.328 -0.034 0.000 1.087 103 H CA 1.969 57.995 56.048 -0.037 0.000 1.291 103 H CB -0.070 29.683 29.762 -0.014 0.000 1.369 103 H HN 0.184 nan 8.280 nan 0.000 0.492 104 E N 0.717 120.907 120.200 -0.016 0.000 2.097 104 E HA -0.158 4.193 4.350 0.001 0.000 0.196 104 E C 1.340 177.891 176.600 -0.082 0.000 1.000 104 E CA 1.734 58.108 56.400 -0.043 0.000 0.804 104 E CB -0.161 29.525 29.700 -0.023 0.000 0.740 104 E HN 0.456 nan 8.360 nan 0.000 0.454 105 N N -0.570 118.080 118.700 -0.084 0.000 2.203 105 N HA 0.055 4.796 4.740 0.001 0.000 0.207 105 N C 0.382 175.930 175.510 0.064 0.000 1.130 105 N CA 0.127 53.188 53.050 0.017 0.000 0.861 105 N CB 0.603 39.152 38.487 0.103 0.000 1.005 105 N HN 0.111 nan 8.380 nan 0.000 0.507 106 N N -0.914 117.780 118.700 -0.011 0.000 2.160 106 N HA 0.114 4.855 4.740 0.001 0.000 0.242 106 N C 1.006 176.494 175.510 -0.035 0.000 1.204 106 N CA 0.633 53.682 53.050 -0.000 0.000 0.813 106 N CB 0.556 39.043 38.487 0.001 0.000 1.384 106 N HN -0.127 nan 8.380 nan 0.000 0.476 107 T N 0.544 115.015 114.554 -0.139 0.000 3.111 107 T HA 0.143 4.494 4.350 0.001 0.000 0.236 107 T C 1.589 176.231 174.700 -0.097 0.000 0.984 107 T CA 0.196 62.247 62.100 -0.081 0.000 1.195 107 T CB 0.150 68.920 68.868 -0.164 0.000 0.929 107 T HN -0.008 nan 8.240 nan 0.000 0.431 108 L N 2.322 123.352 121.223 -0.322 0.000 2.131 108 L HA -0.070 4.271 4.340 0.001 0.000 0.210 108 L C 2.602 179.361 176.870 -0.185 0.000 1.092 108 L CA 1.963 56.674 54.840 -0.214 0.000 0.759 108 L CB -1.184 40.770 42.059 -0.175 0.000 0.903 108 L HN 0.464 nan 8.230 nan 0.000 0.435 109 T N -4.438 110.030 114.554 -0.143 0.000 2.624 109 T HA -0.262 4.088 4.350 0.001 0.000 0.268 109 T C 1.784 176.286 174.700 -0.330 0.000 1.041 109 T CA 2.224 64.229 62.100 -0.159 0.000 1.159 109 T CB -1.335 67.534 68.868 0.000 0.000 0.863 109 T HN 0.369 nan 8.240 nan 0.000 0.434 110 T N 2.289 116.691 114.554 -0.254 0.000 2.737 110 T HA 0.056 4.406 4.350 0.001 0.000 0.265 110 T C 1.876 176.073 174.700 -0.838 0.000 1.038 110 T CA 1.150 62.907 62.100 -0.572 0.000 1.144 110 T CB -0.588 68.107 68.868 -0.289 0.000 0.866 110 T HN 0.214 nan 8.240 nan 0.000 0.434 111 L N 1.408 122.224 121.223 -0.679 0.000 1.989 111 L HA -0.090 4.250 4.340 0.001 0.000 0.211 111 L C 2.207 178.770 176.870 -0.512 0.000 1.071 111 L CA 1.885 56.241 54.840 -0.807 0.000 0.749 111 L CB -0.489 41.109 42.059 -0.768 0.000 0.890 111 L HN 0.105 nan 8.230 nan 0.000 0.431 112 K N -0.996 119.182 120.400 -0.370 0.000 2.148 112 K HA -0.158 4.162 4.320 0.001 0.000 0.204 112 K C 2.011 178.430 176.600 -0.302 0.000 1.050 112 K CA 1.368 57.493 56.287 -0.271 0.000 0.942 112 K CB -0.427 31.958 32.500 -0.191 0.000 0.724 112 K HN 0.255 nan 8.250 nan 0.000 0.446 113 L N 0.421 121.415 121.223 -0.381 0.000 1.994 113 L HA -0.191 4.149 4.340 0.001 0.000 0.208 113 L C 2.051 178.750 176.870 -0.285 0.000 1.071 113 L CA 1.793 56.419 54.840 -0.357 0.000 0.745 113 L CB -0.584 41.190 42.059 -0.474 0.000 0.892 113 L HN 0.115 nan 8.230 nan 0.000 0.431 114 Y N 0.041 119.979 120.300 -0.603 0.000 2.224 114 Y HA -0.189 4.362 4.550 0.001 0.000 0.289 114 Y C 2.730 178.145 175.900 -0.808 0.000 1.146 114 Y CA 1.305 58.907 58.100 -0.830 0.000 1.182 114 Y CB -0.866 36.791 38.460 -1.339 0.000 0.983 114 Y HN 0.387 nan 8.280 nan 0.000 0.524 115 E N 0.614 120.542 120.200 -0.453 0.000 2.077 115 E HA -0.208 4.143 4.350 0.001 0.000 0.193 115 E C 2.349 178.801 176.600 -0.248 0.000 0.989 115 E CA 1.278 57.551 56.400 -0.211 0.000 0.800 115 E CB -0.068 29.563 29.700 -0.114 0.000 0.746 115 E HN 0.102 nan 8.360 nan 0.000 0.452 116 R N 0.080 120.408 120.500 -0.288 0.000 2.075 116 R HA 0.044 4.385 4.340 0.001 0.000 0.232 116 R C 2.108 178.032 176.300 -0.626 0.000 1.126 116 R CA 1.398 57.297 56.100 -0.334 0.000 0.963 116 R CB -0.581 29.552 30.300 -0.279 0.000 0.858 116 R HN 0.321 nan 8.270 nan 0.000 0.435 117 L N 1.538 122.365 121.223 -0.661 0.000 2.478 117 L HA -0.004 4.337 4.340 0.001 0.000 0.223 117 L C 2.094 178.656 176.870 -0.513 0.000 1.140 117 L CA 0.884 55.215 54.840 -0.848 0.000 0.842 117 L CB -0.442 41.311 42.059 -0.510 0.000 0.953 117 L HN 0.287 nan 8.230 nan 0.000 0.452 118 K N -0.578 119.567 120.400 -0.426 0.000 2.209 118 K HA -0.180 4.141 4.320 0.001 0.000 0.204 118 K C 1.142 177.556 176.600 -0.310 0.000 1.048 118 K CA 1.297 57.362 56.287 -0.369 0.000 0.940 118 K CB -0.205 31.980 32.500 -0.526 0.000 0.729 118 K HN 0.390 nan 8.250 nan 0.000 0.451 119 H N -0.446 118.614 119.070 -0.016 0.000 2.549 119 H HA 0.201 4.757 4.556 0.001 0.000 0.279 119 H C -0.324 175.170 175.328 0.277 0.000 1.018 119 H CA -0.660 55.449 56.048 0.102 0.000 1.175 119 H CB -0.060 29.751 29.762 0.082 0.000 1.485 119 H HN 0.019 nan 8.280 nan 0.000 0.543 120 F N 1.700 121.688 119.950 0.062 0.000 2.495 120 F HA 0.101 4.628 4.527 0.001 0.000 0.365 120 F C 1.560 177.377 175.800 0.028 0.000 1.090 120 F CA -0.280 57.748 58.000 0.046 0.000 1.235 120 F CB 1.031 40.056 39.000 0.042 0.000 1.119 120 F HN -0.132 nan 8.300 nan 0.000 0.562 121 K N 2.292 122.781 120.400 0.148 0.000 2.367 121 K HA 0.086 4.407 4.320 0.001 0.000 0.195 121 K C 1.886 178.499 176.600 0.023 0.000 1.060 121 K CA 0.169 56.497 56.287 0.069 0.000 1.022 121 K CB 0.194 32.713 32.500 0.032 0.000 0.894 121 K HN 0.546 nan 8.250 nan 0.000 0.540 122 R N 0.936 121.438 120.500 0.003 0.000 2.193 122 R HA 0.134 4.475 4.340 0.001 0.000 0.213 122 R C 0.456 176.732 176.300 -0.041 0.000 1.055 122 R CA 0.085 56.165 56.100 -0.034 0.000 0.995 122 R CB 0.036 30.296 30.300 -0.067 0.000 0.893 122 R HN 0.003 nan 8.270 nan 0.000 0.459 123 L N 2.406 123.642 121.223 0.021 0.000 2.660 123 L HA -0.091 4.249 4.340 0.001 0.000 0.272 123 L C 0.868 177.666 176.870 -0.119 0.000 1.194 123 L CA 0.070 54.891 54.840 -0.032 0.000 0.945 123 L CB 0.539 42.625 42.059 0.045 0.000 1.212 123 L HN 0.089 nan 8.230 nan 0.000 0.490 124 K N 2.075 122.300 120.400 -0.292 0.000 2.166 124 K HA 0.112 4.432 4.320 0.001 0.000 0.201 124 K C -0.071 176.462 176.600 -0.113 0.000 1.052 124 K CA 0.913 57.050 56.287 -0.249 0.000 0.969 124 K CB 0.176 32.419 32.500 -0.429 0.000 0.761 124 K HN 0.237 nan 8.250 nan 0.000 0.459 125 K N -0.899 119.429 120.400 -0.119 0.000 2.557 125 K HA 0.424 4.745 4.320 0.001 0.000 0.261 125 K C -1.882 174.696 176.600 -0.037 0.000 0.932 125 K CA -0.452 55.846 56.287 0.019 0.000 0.829 125 K CB 2.295 34.899 32.500 0.172 0.000 1.358 125 K HN -0.263 nan 8.250 nan 0.000 0.430 126 V N 3.362 123.239 119.914 -0.062 0.000 2.376 126 V HA 0.470 4.591 4.120 0.001 0.000 0.287 126 V C -0.881 175.201 176.094 -0.020 0.000 1.015 126 V CA -0.907 61.347 62.300 -0.076 0.000 0.834 126 V CB 1.682 33.442 31.823 -0.104 0.000 1.001 126 V HN 0.485 nan 8.190 nan 0.000 0.428 127 V N 5.758 125.631 119.914 -0.068 0.000 2.347 127 V HA 0.375 4.496 4.120 0.001 0.000 0.280 127 V C -0.797 175.439 176.094 0.236 0.000 1.021 127 V CA -0.704 61.620 62.300 0.040 0.000 0.847 127 V CB 1.418 33.198 31.823 -0.073 0.000 0.990 127 V HN 0.769 nan 8.190 nan 0.000 0.444 128 Y N 4.916 125.297 120.300 0.135 0.000 2.331 128 Y HA 0.507 5.058 4.550 0.001 0.000 0.338 128 Y C 0.671 176.594 175.900 0.038 0.000 0.976 128 Y CA -1.163 57.010 58.100 0.121 0.000 1.137 128 Y CB 1.575 40.150 38.460 0.192 0.000 1.172 128 Y HN 0.679 nan 8.280 nan 0.000 0.478 129 S N 4.455 119.860 115.700 -0.493 0.000 2.443 129 S HA 0.462 4.933 4.470 0.001 0.000 0.284 129 S C 0.740 174.594 174.600 -1.245 0.000 1.206 129 S CA -0.167 57.650 58.200 -0.639 0.000 1.074 129 S CB 1.004 64.023 63.200 -0.302 0.000 0.963 129 S HN 0.888 nan 8.310 nan 0.000 0.501 130 A N 3.366 125.606 122.820 -0.967 0.000 2.220 130 A HA 0.693 5.014 4.320 0.001 0.000 0.211 130 A C 1.218 178.494 177.584 -0.515 0.000 1.176 130 A CA 0.347 51.935 52.037 -0.749 0.000 0.834 130 A CB -1.014 17.819 19.000 -0.279 0.000 0.868 130 A HN 2.342 nan 8.150 nan 0.000 0.488 131 A N -2.465 119.975 122.820 -0.634 0.000 6.495 131 A HA 0.312 4.633 4.320 0.001 0.000 0.228 131 A C 0.631 178.065 177.584 -0.250 0.000 2.309 131 A CA 0.431 52.216 52.037 -0.420 0.000 0.692 131 A CB -1.475 17.385 19.000 -0.234 0.000 0.890 131 A HN 2.067 nan 8.150 nan 0.000 0.359 148 E N 1.427 121.611 120.200 -0.027 0.000 2.417 148 E HA 0.173 4.523 4.350 0.001 0.000 0.261 148 E C -0.440 176.128 176.600 -0.054 0.000 1.000 148 E CA 0.393 56.765 56.400 -0.047 0.000 0.919 148 E CB 0.652 30.300 29.700 -0.088 0.000 0.955 148 E HN 0.386 nan 8.360 nan 0.000 0.455 149 T N -0.629 113.897 114.554 -0.047 0.000 2.942 149 T HA 0.434 4.785 4.350 0.001 0.000 0.289 149 T C -0.127 174.534 174.700 -0.064 0.000 1.044 149 T CA -0.992 61.079 62.100 -0.049 0.000 1.023 149 T CB 1.354 70.203 68.868 -0.032 0.000 1.123 149 T HN 0.119 nan 8.240 nan 0.000 0.512 150 D N 1.058 121.416 120.400 -0.070 0.000 2.670 150 D HA 0.318 4.959 4.640 0.001 0.000 0.255 150 D C -0.346 175.892 176.300 -0.103 0.000 1.286 150 D CA -0.137 53.803 54.000 -0.100 0.000 0.830 150 D CB 0.129 40.865 40.800 -0.107 0.000 1.065 150 D HN 0.434 nan 8.370 nan 0.000 0.486 151 I N 1.649 122.180 120.570 -0.065 0.000 2.441 151 I HA 0.364 4.535 4.170 0.001 0.000 0.295 151 I C 0.390 176.492 176.117 -0.024 0.000 0.994 151 I CA -1.198 60.078 61.300 -0.039 0.000 1.144 151 I CB 1.460 39.452 38.000 -0.013 0.000 1.314 151 I HN -0.248 nan 8.210 nan 0.000 0.445 152 V N 2.185 122.101 119.914 0.003 0.000 3.007 152 V HA 0.733 4.854 4.120 0.001 0.000 0.311 152 V C -0.359 175.780 176.094 0.075 0.000 1.120 152 V CA -0.683 61.638 62.300 0.035 0.000 0.980 152 V CB 1.906 33.755 31.823 0.043 0.000 1.033 152 V HN 0.757 nan 8.190 nan 0.000 0.429 153 S N 1.683 117.429 115.700 0.078 0.000 2.525 153 S HA 0.565 5.035 4.470 0.001 0.000 0.290 153 S C 0.805 175.447 174.600 0.071 0.000 1.152 153 S CA -0.789 57.469 58.200 0.097 0.000 1.072 153 S CB 1.082 64.356 63.200 0.123 0.000 1.027 153 S HN 0.801 nan 8.310 nan 0.000 0.500 154 L N 3.771 125.005 121.223 0.018 0.000 2.353 154 L HA -0.017 4.323 4.340 0.001 0.000 0.220 154 L C 0.939 177.651 176.870 -0.264 0.000 1.133 154 L CA 0.739 55.504 54.840 -0.126 0.000 0.798 154 L CB -0.480 41.447 42.059 -0.220 0.000 0.922 154 L HN 0.661 nan 8.230 nan 0.000 0.445 155 H N 0.086 119.180 119.070 0.040 0.000 2.495 155 H HA 0.185 4.742 4.556 0.001 0.000 0.350 155 H C 0.404 175.746 175.328 0.025 0.000 1.202 155 H CA -0.487 55.578 56.048 0.029 0.000 1.322 155 H CB 0.780 30.556 29.762 0.025 0.000 1.544 155 H HN 0.058 nan 8.280 nan 0.000 0.565 156 N N 0.211 118.997 118.700 0.144 0.000 2.741 156 N HA -0.191 4.550 4.740 0.001 0.000 0.251 156 N C -0.902 174.636 175.510 0.046 0.000 1.112 156 N CA 0.092 53.192 53.050 0.083 0.000 0.750 156 N CB -0.817 37.717 38.487 0.079 0.000 1.119 156 N HN 0.528 nan 8.380 nan 0.000 0.561 157 N N 1.424 120.142 118.700 0.029 0.000 2.469 157 N HA 0.064 4.804 4.740 0.001 0.000 0.239 157 N C -0.148 175.368 175.510 0.009 0.000 1.053 157 N CA -0.035 53.018 53.050 0.005 0.000 0.937 157 N CB 0.814 39.286 38.487 -0.025 0.000 1.163 157 N HN 0.173 nan 8.380 nan 0.000 0.509 158 D N 0.060 120.470 120.400 0.017 0.000 2.355 158 D HA -0.032 4.608 4.640 0.001 0.000 0.218 158 D C 0.524 176.838 176.300 0.023 0.000 1.004 158 D CA 0.788 54.801 54.000 0.021 0.000 0.880 158 D CB 0.414 41.225 40.800 0.018 0.000 0.911 158 D HN 0.505 nan 8.370 nan 0.000 0.528 159 S N -1.489 114.226 115.700 0.024 0.000 2.596 159 S HA 0.394 4.864 4.470 0.001 0.000 0.270 159 S C -2.585 172.031 174.600 0.025 0.000 1.155 159 S CA -1.144 57.081 58.200 0.041 0.000 0.827 159 S CB 2.506 65.746 63.200 0.066 0.000 1.130 159 S HN -0.368 nan 8.310 nan 0.000 0.467 160 P HA -0.095 nan 4.420 nan 0.000 0.216 160 P C 1.183 178.477 177.300 -0.011 0.000 1.150 160 P CA 1.027 64.129 63.100 0.004 0.000 0.837 160 P CB -0.212 31.520 31.700 0.054 0.000 0.786 161 Y N 1.427 121.698 120.300 -0.047 0.000 2.114 161 Y HA -0.303 4.248 4.550 0.001 0.000 0.282 161 Y C 2.446 178.269 175.900 -0.129 0.000 1.165 161 Y CA 2.524 60.587 58.100 -0.061 0.000 1.148 161 Y CB -0.932 37.495 38.460 -0.054 0.000 0.972 161 Y HN 0.024 nan 8.280 nan 0.000 0.504 162 S N -0.094 115.638 115.700 0.053 0.000 2.382 162 S HA -0.259 4.212 4.470 0.001 0.000 0.228 162 S C 2.002 176.452 174.600 -0.250 0.000 1.027 162 S CA 1.585 59.750 58.200 -0.059 0.000 0.991 162 S CB -0.734 62.477 63.200 0.018 0.000 0.823 162 S HN 0.593 nan 8.310 nan 0.000 0.469 163 M N 1.614 121.005 119.600 -0.348 0.000 2.086 163 M HA -0.053 4.427 4.480 0.001 0.000 0.261 163 M C 2.638 178.238 176.300 -1.167 0.000 1.067 163 M CA 1.540 56.384 55.300 -0.760 0.000 1.116 163 M CB -0.806 31.344 32.600 -0.749 0.000 1.348 163 M HN 0.354 nan 8.290 nan 0.000 0.407 164 S N 0.334 115.590 115.700 -0.740 0.000 2.374 164 S HA -0.129 4.342 4.470 0.001 0.000 0.227 164 S C 1.889 176.314 174.600 -0.292 0.000 1.037 164 S CA 1.173 59.096 58.200 -0.461 0.000 1.024 164 S CB -0.200 62.842 63.200 -0.264 0.000 0.861 164 S HN 0.291 nan 8.310 nan 0.000 0.456 165 K N 1.260 121.446 120.400 -0.358 0.000 2.057 165 K HA 0.115 4.436 4.320 0.001 0.000 0.206 165 K C 1.939 178.538 176.600 -0.001 0.000 1.050 165 K CA 0.980 57.143 56.287 -0.207 0.000 0.935 165 K CB -0.757 31.513 32.500 -0.384 0.000 0.715 165 K HN 0.408 nan 8.250 nan 0.000 0.439 166 I N 0.301 120.830 120.570 -0.069 0.000 2.252 166 I HA -0.235 3.936 4.170 0.001 0.000 0.245 166 I C 1.943 178.264 176.117 0.341 0.000 1.102 166 I CA 0.844 62.206 61.300 0.104 0.000 1.385 166 I CB -0.272 37.786 38.000 0.097 0.000 1.064 166 I HN -0.061 nan 8.210 nan 0.000 0.414 167 F N 1.204 121.171 119.950 0.029 0.000 2.161 167 F HA -0.122 4.405 4.527 0.001 0.000 0.300 167 F C 2.602 178.187 175.800 -0.359 0.000 1.089 167 F CA 1.098 58.981 58.000 -0.194 0.000 1.282 167 F CB -1.947 36.831 39.000 -0.369 0.000 1.010 167 F HN 0.061 nan 8.300 nan 0.000 0.485 168 G N -0.374 108.427 108.800 0.001 0.000 2.442 168 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 168 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 168 G C 1.649 176.413 174.900 -0.227 0.000 1.141 168 G CA 0.733 45.679 45.100 -0.257 0.000 0.763 168 G HN 0.364 nan 8.290 nan 0.000 0.554 169 E N -0.241 120.020 120.200 0.103 0.000 2.072 169 E HA -0.056 4.295 4.350 0.001 0.000 0.191 169 E C 2.202 178.852 176.600 0.083 0.000 0.985 169 E CA 0.448 56.921 56.400 0.122 0.000 0.801 169 E CB -0.227 29.520 29.700 0.078 0.000 0.750 169 E HN 0.479 nan 8.360 nan 0.000 0.452 170 F N 0.425 120.386 119.950 0.017 0.000 2.065 170 F HA -0.278 4.250 4.527 0.001 0.000 0.298 170 F C 2.293 178.198 175.800 0.174 0.000 1.112 170 F CA 1.451 59.461 58.000 0.016 0.000 1.212 170 F CB -0.587 38.327 39.000 -0.142 0.000 0.975 170 F HN 0.076 nan 8.300 nan 0.000 0.476 171 Y N -0.307 120.216 120.300 0.371 0.000 2.181 171 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 171 Y C 2.718 178.964 175.900 0.576 0.000 1.146 171 Y CA 1.054 59.427 58.100 0.455 0.000 1.164 171 Y CB -1.534 37.072 38.460 0.244 0.000 0.982 171 Y HN -0.050 nan 8.280 nan 0.000 0.515 172 S N -0.537 115.500 115.700 0.562 0.000 2.370 172 S HA -0.147 4.324 4.470 0.001 0.000 0.226 172 S C 2.303 177.067 174.600 0.273 0.000 1.033 172 S CA 1.379 59.814 58.200 0.391 0.000 1.011 172 S CB -0.621 62.730 63.200 0.252 0.000 0.852 172 S HN 0.227 nan 8.310 nan 0.000 0.457 173 V N 0.412 120.479 119.914 0.255 0.000 2.323 173 V HA -0.129 3.992 4.120 0.001 0.000 0.244 173 V C 1.909 178.142 176.094 0.231 0.000 1.041 173 V CA 1.663 64.078 62.300 0.192 0.000 1.025 173 V CB -0.722 31.166 31.823 0.108 0.000 0.656 173 V HN 0.548 nan 8.190 nan 0.000 0.451 174 Y N 0.293 120.714 120.300 0.201 0.000 2.097 174 Y HA -0.316 4.235 4.550 0.001 0.000 0.282 174 Y C 2.404 178.319 175.900 0.024 0.000 1.152 174 Y CA 1.873 60.035 58.100 0.104 0.000 1.136 174 Y CB -0.661 37.875 38.460 0.126 0.000 0.975 174 Y HN 0.295 nan 8.280 nan 0.000 0.498 175 Y N -0.522 119.812 120.300 0.058 0.000 2.274 175 Y HA -0.275 4.275 4.550 0.001 0.000 0.290 175 Y C 2.957 178.769 175.900 -0.147 0.000 1.145 175 Y CA 1.996 60.043 58.100 -0.088 0.000 1.203 175 Y CB -0.809 37.638 38.460 -0.021 0.000 0.984 175 Y HN 0.402 nan 8.280 nan 0.000 0.533 176 H N 0.611 119.663 119.070 -0.030 0.000 2.326 176 H HA -0.172 4.384 4.556 0.001 0.000 0.301 176 H C 2.468 177.717 175.328 -0.130 0.000 1.081 176 H CA 2.248 58.255 56.048 -0.068 0.000 1.334 176 H CB 0.185 29.925 29.762 -0.037 0.000 1.385 176 H HN 0.291 nan 8.280 nan 0.000 0.504 177 K N 0.372 120.586 120.400 -0.309 0.000 2.057 177 K HA -0.133 4.188 4.320 0.001 0.000 0.206 177 K C 2.095 178.419 176.600 -0.459 0.000 1.050 177 K CA 1.660 57.722 56.287 -0.375 0.000 0.935 177 K CB -0.595 31.796 32.500 -0.182 0.000 0.715 177 K HN 0.401 nan 8.250 nan 0.000 0.439 178 Q N -0.569 118.833 119.800 -0.663 0.000 2.137 178 Q HA 0.027 4.368 4.340 0.001 0.000 0.198 178 Q C 1.377 176.906 176.000 -0.785 0.000 0.960 178 Q CA 1.772 57.066 55.803 -0.849 0.000 0.847 178 Q CB 0.128 28.030 28.738 -1.393 0.000 0.915 178 Q HN 0.825 nan 8.270 nan 0.000 0.448 179 H N -1.318 117.554 119.070 -0.329 0.000 3.078 179 H HA 0.240 4.796 4.556 0.001 0.000 0.263 179 H C -0.209 175.044 175.328 -0.126 0.000 1.177 179 H CA 0.376 56.318 56.048 -0.176 0.000 1.128 179 H CB 0.965 30.637 29.762 -0.149 0.000 1.623 179 H HN 0.152 nan 8.280 nan 0.000 0.592 180 Q N -0.127 119.598 119.800 -0.124 0.000 2.481 180 Q HA -0.190 4.151 4.340 0.001 0.000 0.258 180 Q C -0.060 175.950 176.000 0.016 0.000 0.961 180 Q CA 0.204 55.938 55.803 -0.117 0.000 1.121 180 Q CB -2.122 26.575 28.738 -0.068 0.000 1.503 180 Q HN 0.281 nan 8.270 nan 0.000 0.544 181 L N 2.236 123.478 121.223 0.031 0.000 2.513 181 L HA 0.212 4.553 4.340 0.001 0.000 0.272 181 L C -1.778 175.121 176.870 0.048 0.000 1.187 181 L CA -1.066 53.772 54.840 -0.004 0.000 0.895 181 L CB 0.527 42.531 42.059 -0.092 0.000 1.147 181 L HN -0.051 nan 8.230 nan 0.000 0.483 182 P HA 0.115 nan 4.420 nan 0.000 0.225 182 P C -0.700 176.587 177.300 -0.021 0.000 1.813 182 P CA -0.414 62.714 63.100 0.047 0.000 1.013 182 P CB -0.604 31.110 31.700 0.025 0.000 1.961 183 T N -1.334 113.191 114.554 -0.047 0.000 2.910 183 T HA 0.467 4.818 4.350 0.001 0.000 0.293 183 T C 0.020 174.712 174.700 -0.013 0.000 1.015 183 T CA -0.590 61.477 62.100 -0.054 0.000 1.094 183 T CB 1.139 69.966 68.868 -0.069 0.000 0.968 183 T HN -0.025 nan 8.240 nan 0.000 0.521 184 V N 2.994 122.946 119.914 0.065 0.000 2.623 184 V HA 0.459 4.580 4.120 0.001 0.000 0.304 184 V C -0.074 176.129 176.094 0.183 0.000 1.054 184 V CA -1.050 61.322 62.300 0.120 0.000 0.882 184 V CB 1.872 33.781 31.823 0.142 0.000 1.002 184 V HN 0.881 nan 8.190 nan 0.000 0.424 185 R N 2.919 123.528 120.500 0.182 0.000 2.254 185 R HA 0.756 5.097 4.340 0.001 0.000 0.318 185 R C -0.131 176.259 176.300 0.150 0.000 1.031 185 R CA -0.219 56.003 56.100 0.202 0.000 0.905 185 R CB 1.596 32.006 30.300 0.184 0.000 1.050 185 R HN 0.826 nan 8.270 nan 0.000 0.456 186 A N 4.245 127.120 122.820 0.092 0.000 2.267 186 A HA 0.378 4.698 4.320 0.001 0.000 0.315 186 A C -0.331 177.252 177.584 -0.002 0.000 1.297 186 A CA -0.785 51.327 52.037 0.126 0.000 0.865 186 A CB 0.548 19.662 19.000 0.189 0.000 1.165 186 A HN 0.706 nan 8.150 nan 0.000 0.513 187 R N 1.980 122.496 120.500 0.026 0.000 2.207 187 R HA 0.572 4.912 4.340 0.001 0.000 0.334 187 R C -1.165 175.155 176.300 0.034 0.000 1.013 187 R CA 0.016 56.061 56.100 -0.091 0.000 0.858 187 R CB 0.619 30.895 30.300 -0.041 0.000 1.094 187 R HN 0.725 nan 8.270 nan 0.000 0.457 188 F N -0.472 119.447 119.950 -0.052 0.000 2.643 188 F HA 0.519 5.047 4.527 0.001 0.000 0.314 188 F C -0.911 174.875 175.800 -0.024 0.000 1.096 188 F CA -1.197 56.786 58.000 -0.029 0.000 0.953 188 F CB 1.483 40.458 39.000 -0.041 0.000 1.345 188 F HN 0.406 nan 8.300 nan 0.000 0.468 189 Q N -0.177 119.772 119.800 0.247 0.000 2.590 189 Q HA 0.468 4.809 4.340 0.001 0.000 0.295 189 Q C -1.335 174.765 176.000 0.166 0.000 0.973 189 Q CA -1.261 54.630 55.803 0.146 0.000 0.768 189 Q CB 1.860 30.612 28.738 0.022 0.000 1.479 189 Q HN 0.854 nan 8.270 nan 0.000 0.419 190 N N -0.938 117.842 118.700 0.133 0.000 2.725 190 N HA -0.146 4.595 4.740 0.001 0.000 0.251 190 N C -0.955 174.786 175.510 0.385 0.000 1.031 190 N CA 0.750 53.900 53.050 0.168 0.000 0.720 190 N CB -1.143 37.247 38.487 -0.161 0.000 0.930 190 N HN 0.411 nan 8.380 nan 0.000 0.543 191 V N 0.894 121.028 119.914 0.368 0.000 2.686 191 V HA 0.393 4.513 4.120 0.001 0.000 0.295 191 V C 0.271 176.699 176.094 0.557 0.000 1.055 191 V CA 0.050 62.555 62.300 0.341 0.000 1.050 191 V CB 0.048 31.928 31.823 0.095 0.000 0.984 191 V HN 0.334 nan 8.190 nan 0.000 0.482 192 Y N 1.545 122.063 120.300 0.363 0.000 2.588 192 Y HA 0.978 5.528 4.550 0.001 0.000 0.343 192 Y C -0.077 176.002 175.900 0.298 0.000 1.065 192 Y CA -0.430 57.865 58.100 0.326 0.000 1.038 192 Y CB 1.863 40.444 38.460 0.201 0.000 1.297 192 Y HN 1.066 nan 8.280 nan 0.000 0.467 193 G N 0.795 109.681 108.800 0.144 0.000 2.352 193 G HA2 0.331 4.292 3.960 0.001 0.000 0.283 193 G HA3 0.331 4.292 3.960 0.001 0.000 0.283 193 G C -3.511 171.282 174.900 -0.178 0.000 1.308 193 G CA -1.192 43.872 45.100 -0.060 0.000 0.892 193 G HN 0.536 nan 8.290 nan 0.000 0.504 194 P HA 0.402 nan 4.420 nan 0.000 0.269 194 P C 1.006 177.651 177.300 -1.093 0.000 1.209 194 P CA 2.042 64.526 63.100 -1.026 0.000 0.776 194 P CB 1.006 32.243 31.700 -0.771 0.000 0.876 195 G N 1.152 108.807 108.800 -1.909 0.000 2.213 195 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 195 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 195 G C 0.139 174.817 174.900 -0.371 0.000 0.991 195 G CA -0.125 44.539 45.100 -0.728 0.000 0.629 195 G HN 0.630 nan 8.290 nan 0.000 0.517 196 E N 0.776 120.542 120.200 -0.723 0.000 2.105 196 E HA 0.562 4.912 4.350 0.001 0.000 0.285 196 E C -0.058 176.410 176.600 -0.219 0.000 1.055 196 E CA -0.626 55.317 56.400 -0.762 0.000 0.843 196 E CB 0.179 28.986 29.700 -1.487 0.000 1.067 196 E HN 0.365 nan 8.360 nan 0.000 0.398 197 I N 6.134 126.649 120.570 -0.091 0.000 2.355 197 I HA 0.185 4.356 4.170 0.001 0.000 0.288 197 I C -0.026 176.024 176.117 -0.112 0.000 0.999 197 I CA -0.791 60.525 61.300 0.028 0.000 1.163 197 I CB 1.188 39.239 38.000 0.084 0.000 1.316 197 I HN 0.463 nan 8.210 nan 0.000 0.454 198 L N 6.381 127.515 121.223 -0.147 0.000 2.540 198 L HA 0.105 4.446 4.340 0.001 0.000 0.276 198 L C 1.443 178.157 176.870 -0.260 0.000 1.212 198 L CA 0.650 55.328 54.840 -0.270 0.000 0.893 198 L CB -0.014 41.805 42.059 -0.400 0.000 1.138 198 L HN 1.033 nan 8.230 nan 0.000 0.491 199 G N 2.150 110.789 108.800 -0.268 0.000 2.184 199 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 199 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 199 G C 0.499 175.418 174.900 0.032 0.000 0.975 199 G CA 0.022 45.057 45.100 -0.107 0.000 0.642 199 G HN 1.037 nan 8.290 nan 0.000 0.536 200 A N 0.040 122.814 122.820 -0.076 0.000 2.567 200 A HA 0.634 4.955 4.320 0.001 0.000 0.240 200 A C 1.912 179.495 177.584 -0.001 0.000 1.053 200 A CA 2.132 54.149 52.037 -0.034 0.000 0.755 200 A CB -0.156 18.800 19.000 -0.073 0.000 0.978 200 A HN 2.606 nan 8.150 nan 0.000 0.507 201 G N 2.478 111.315 108.800 0.062 0.000 2.584 201 G HA2 -0.167 3.794 3.960 0.001 0.000 0.229 201 G HA3 -0.167 3.794 3.960 0.001 0.000 0.229 201 G C -0.059 174.944 174.900 0.171 0.000 1.320 201 G CA 0.065 45.213 45.100 0.081 0.000 0.891 201 G HN 1.064 nan 8.290 nan 0.000 0.573 202 R N -0.760 119.832 120.500 0.153 0.000 2.560 202 R HA 0.326 4.667 4.340 0.001 0.000 0.270 202 R C 0.489 176.937 176.300 0.247 0.000 1.074 202 R CA -0.360 55.881 56.100 0.235 0.000 1.140 202 R CB 0.808 31.216 30.300 0.179 0.000 1.073 202 R HN 0.613 nan 8.270 nan 0.000 0.527 203 W N 3.104 124.494 121.300 0.150 0.000 2.397 203 W HA 0.004 4.664 4.660 0.001 0.000 0.327 203 W C -0.430 176.077 176.519 -0.020 0.000 1.421 203 W CA 0.118 57.461 57.345 -0.003 0.000 1.288 203 W CB 0.462 29.983 29.460 0.100 0.000 1.312 203 W HN 0.554 nan 8.180 nan 0.000 0.559 204 R N 3.904 123.990 120.500 -0.689 0.000 2.633 204 R HA 0.205 4.546 4.340 0.001 0.000 0.348 204 R C 1.232 177.091 176.300 -0.735 0.000 1.100 204 R CA 0.489 56.285 56.100 -0.506 0.000 1.068 204 R CB 0.298 30.312 30.300 -0.476 0.000 1.351 204 R HN 0.869 nan 8.270 nan 0.000 0.575 205 G N 0.618 108.574 108.800 -1.406 0.000 2.339 205 G HA2 -0.293 3.668 3.960 0.001 0.000 0.209 205 G HA3 -0.293 3.668 3.960 0.001 0.000 0.209 205 G C 0.334 174.586 174.900 -1.080 0.000 1.015 205 G CA 0.143 44.559 45.100 -1.140 0.000 0.635 205 G HN 0.438 nan 8.290 nan 0.000 0.499 206 T N -2.395 111.342 114.554 -1.361 0.000 2.883 206 T HA 0.704 5.054 4.350 0.001 0.000 0.296 206 T C -2.194 171.879 174.700 -1.045 0.000 1.117 206 T CA -0.759 60.691 62.100 -1.083 0.000 1.006 206 T CB 2.731 71.204 68.868 -0.657 0.000 1.191 206 T HN -0.102 nan 8.240 nan 0.000 0.508 207 P HA 0.029 nan 4.420 nan 0.000 0.222 207 P C 1.412 178.627 177.300 -0.142 0.000 1.142 207 P CA 1.123 64.135 63.100 -0.147 0.000 0.788 207 P CB -0.253 31.449 31.700 0.002 0.000 0.767 208 A N -1.159 121.506 122.820 -0.258 0.000 2.125 208 A HA -0.144 4.177 4.320 0.001 0.000 0.219 208 A C 2.120 179.537 177.584 -0.279 0.000 1.156 208 A CA 1.779 53.709 52.037 -0.177 0.000 0.671 208 A CB -1.681 17.215 19.000 -0.172 0.000 0.794 208 A HN 0.143 nan 8.150 nan 0.000 0.459 209 T N -0.294 113.966 114.554 -0.490 0.000 2.684 209 T HA -0.150 4.200 4.350 0.001 0.000 0.267 209 T C 1.882 176.296 174.700 -0.475 0.000 1.036 209 T CA 1.785 63.552 62.100 -0.554 0.000 1.148 209 T CB -0.381 67.998 68.868 -0.815 0.000 0.863 209 T HN 0.217 nan 8.240 nan 0.000 0.436 210 V N -0.607 119.033 119.914 -0.456 0.000 2.221 210 V HA -0.086 4.035 4.120 0.001 0.000 0.242 210 V C 0.886 176.655 176.094 -0.541 0.000 1.041 210 V CA 1.051 62.978 62.300 -0.622 0.000 0.995 210 V CB -0.489 30.803 31.823 -0.885 0.000 0.635 210 V HN 0.585 nan 8.190 nan 0.000 0.448 211 W N 1.972 123.193 121.300 -0.132 0.000 1.978 211 W HA 0.382 5.043 4.660 0.001 0.000 0.373 211 W C 1.612 178.069 176.519 -0.104 0.000 0.813 211 W CA -0.709 56.579 57.345 -0.095 0.000 1.571 211 W CB -0.052 29.374 29.460 -0.057 0.000 1.746 211 W HN 0.218 nan 8.180 nan 0.000 0.302 212 R N 0.196 120.713 120.500 0.027 0.000 2.161 212 R HA 0.161 4.501 4.340 0.001 0.000 0.213 212 R C 0.143 176.490 176.300 0.078 0.000 1.055 212 R CA 0.648 56.752 56.100 0.006 0.000 0.996 212 R CB -0.006 30.191 30.300 -0.173 0.000 0.901 212 R HN 0.163 nan 8.270 nan 0.000 0.456 213 N N -0.557 118.174 118.700 0.051 0.000 2.710 213 N HA 0.022 4.763 4.740 0.001 0.000 0.257 213 N C 0.054 175.548 175.510 -0.026 0.000 1.327 213 N CA -0.404 52.665 53.050 0.031 0.000 0.861 213 N CB 2.481 41.008 38.487 0.068 0.000 1.532 213 N HN -0.134 nan 8.380 nan 0.000 0.499 214 V N 1.637 121.485 119.914 -0.110 0.000 2.287 214 V HA -0.245 3.875 4.120 0.001 0.000 0.248 214 V C 1.793 177.623 176.094 -0.439 0.000 1.053 214 V CA 2.656 64.718 62.300 -0.398 0.000 1.027 214 V CB -0.424 31.121 31.823 -0.463 0.000 0.646 214 V HN 0.836 nan 8.190 nan 0.000 0.447 215 T N 1.660 116.091 114.554 -0.205 0.000 2.622 215 T HA -0.089 4.261 4.350 0.001 0.000 0.266 215 T C -0.108 174.611 174.700 0.032 0.000 1.047 215 T CA 2.065 64.085 62.100 -0.132 0.000 1.159 215 T CB -1.555 67.233 68.868 -0.134 0.000 0.863 215 T HN 0.590 nan 8.240 nan 0.000 0.422 216 P HA -0.023 nan 4.420 nan 0.000 0.220 216 P C 1.389 178.833 177.300 0.241 0.000 1.148 216 P CA 1.171 64.348 63.100 0.129 0.000 0.803 216 P CB -0.332 31.390 31.700 0.037 0.000 0.782 217 T N -0.203 114.494 114.554 0.237 0.000 2.708 217 T HA -0.098 4.253 4.350 0.001 0.000 0.266 217 T C 1.536 176.525 174.700 0.482 0.000 1.037 217 T CA 1.163 63.515 62.100 0.421 0.000 1.146 217 T CB -0.729 68.309 68.868 0.283 0.000 0.865 217 T HN -0.087 nan 8.240 nan 0.000 0.435 218 F N 1.199 121.220 119.950 0.118 0.000 2.102 218 F HA 0.061 4.589 4.527 0.001 0.000 0.298 218 F C 2.263 178.107 175.800 0.072 0.000 1.105 218 F CA -0.041 57.992 58.000 0.056 0.000 1.239 218 F CB -1.175 37.822 39.000 -0.005 0.000 0.991 218 F HN 0.164 nan 8.300 nan 0.000 0.474 219 I N -1.487 119.264 120.570 0.301 0.000 2.179 219 I HA -0.363 3.808 4.170 0.001 0.000 0.242 219 I C 2.432 178.672 176.117 0.206 0.000 1.088 219 I CA 1.446 62.870 61.300 0.206 0.000 1.357 219 I CB -0.700 37.422 38.000 0.202 0.000 1.051 219 I HN 0.058 nan 8.210 nan 0.000 0.409 220 Y N 2.198 122.601 120.300 0.171 0.000 2.053 220 Y HA -0.321 4.230 4.550 0.001 0.000 0.277 220 Y C 2.559 178.547 175.900 0.146 0.000 1.159 220 Y CA 1.776 59.973 58.100 0.162 0.000 1.125 220 Y CB -0.339 38.260 38.460 0.231 0.000 0.969 220 Y HN -0.040 nan 8.280 nan 0.000 0.492 221 K N -0.182 120.305 120.400 0.146 0.000 2.032 221 K HA -0.200 4.120 4.320 0.001 0.000 0.209 221 K C 2.347 178.886 176.600 -0.102 0.000 1.048 221 K CA 1.291 57.570 56.287 -0.012 0.000 0.927 221 K CB -0.509 32.040 32.500 0.081 0.000 0.712 221 K HN 0.435 nan 8.250 nan 0.000 0.441 222 A N 1.405 124.192 122.820 -0.054 0.000 1.908 222 A HA -0.150 4.170 4.320 0.001 0.000 0.218 222 A C 2.082 179.614 177.584 -0.087 0.000 1.181 222 A CA 1.331 53.323 52.037 -0.074 0.000 0.627 222 A CB -0.653 18.319 19.000 -0.046 0.000 0.818 222 A HN 0.191 nan 8.150 nan 0.000 0.445 223 L N -0.890 120.275 121.223 -0.096 0.000 2.275 223 L HA -0.103 4.237 4.340 0.001 0.000 0.215 223 L C 1.602 178.375 176.870 -0.163 0.000 1.119 223 L CA 0.895 55.669 54.840 -0.110 0.000 0.790 223 L CB -0.244 41.762 42.059 -0.088 0.000 0.919 223 L HN 0.225 nan 8.230 nan 0.000 0.443 224 K N 0.222 120.476 120.400 -0.243 0.000 2.417 224 K HA 0.189 4.509 4.320 0.001 0.000 0.196 224 K C 1.168 177.690 176.600 -0.130 0.000 1.023 224 K CA 0.684 56.840 56.287 -0.220 0.000 1.122 224 K CB 0.337 32.637 32.500 -0.334 0.000 0.850 224 K HN 0.283 nan 8.250 nan 0.000 0.521 225 G N 2.139 110.873 108.800 -0.110 0.000 2.198 225 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 225 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 225 G C 0.107 174.960 174.900 -0.078 0.000 1.025 225 G CA 0.410 45.461 45.100 -0.082 0.000 0.769 225 G HN 0.254 nan 8.290 nan 0.000 0.507 226 M N 0.187 119.734 119.600 -0.089 0.000 2.314 226 M HA 0.351 4.832 4.480 0.001 0.000 0.342 226 M C -2.158 174.085 176.300 -0.096 0.000 1.171 226 M CA -2.024 53.230 55.300 -0.077 0.000 1.098 226 M CB 1.010 33.572 32.600 -0.063 0.000 1.559 226 M HN -0.163 nan 8.290 nan 0.000 0.459 227 P HA 0.049 nan 4.420 nan 0.000 0.264 227 P C -0.985 176.222 177.300 -0.156 0.000 1.193 227 P CA 0.273 63.304 63.100 -0.115 0.000 0.763 227 P CB 0.171 31.820 31.700 -0.085 0.000 0.810 228 L N 6.413 127.487 121.223 -0.248 0.000 2.360 228 L HA 0.230 4.571 4.340 0.001 0.000 0.276 228 L C -1.731 174.967 176.870 -0.286 0.000 1.121 228 L CA -1.823 52.770 54.840 -0.411 0.000 0.845 228 L CB 0.201 41.745 42.059 -0.858 0.000 1.143 228 L HN 0.217 nan 8.230 nan 0.000 0.452 229 P HA 0.207 nan 4.420 nan 0.000 0.274 229 P C -0.468 176.889 177.300 0.095 0.000 1.470 229 P CA -0.199 62.892 63.100 -0.016 0.000 1.001 229 P CB 0.343 32.041 31.700 -0.003 0.000 1.332 230 L N 3.207 124.449 121.223 0.030 0.000 2.361 230 L HA 0.152 4.492 4.340 0.001 0.000 0.278 230 L C 0.894 177.814 176.870 0.083 0.000 1.113 230 L CA -0.044 54.860 54.840 0.107 0.000 0.849 230 L CB 0.406 42.486 42.059 0.035 0.000 1.155 230 L HN 0.280 nan 8.230 nan 0.000 0.452 231 E N 1.590 121.852 120.200 0.104 0.000 2.259 231 E HA 0.005 4.356 4.350 0.001 0.000 0.281 231 E C 0.215 176.848 176.600 0.055 0.000 1.027 231 E CA -0.125 56.313 56.400 0.063 0.000 0.838 231 E CB 0.677 30.409 29.700 0.053 0.000 1.066 231 E HN 0.541 nan 8.360 nan 0.000 0.401 232 N N 2.717 121.443 118.700 0.043 0.000 2.714 232 N HA -0.222 4.518 4.740 0.001 0.000 0.252 232 N C 0.918 176.450 175.510 0.037 0.000 1.014 232 N CA 0.652 53.726 53.050 0.041 0.000 0.735 232 N CB -1.429 37.084 38.487 0.044 0.000 0.924 232 N HN 1.024 nan 8.380 nan 0.000 0.540 233 G N -1.534 107.286 108.800 0.032 0.000 2.196 233 G HA2 -0.131 3.830 3.960 0.001 0.000 0.268 233 G HA3 -0.131 3.830 3.960 0.001 0.000 0.268 233 G C 1.274 176.192 174.900 0.029 0.000 0.975 233 G CA 1.035 46.149 45.100 0.023 0.000 0.648 233 G HN 2.216 nan 8.290 nan 0.000 0.538 234 G N -1.828 107.001 108.800 0.048 0.000 2.182 234 G HA2 -0.015 3.946 3.960 0.001 0.000 0.248 234 G HA3 -0.015 3.946 3.960 0.001 0.000 0.248 234 G C 1.485 176.413 174.900 0.047 0.000 1.042 234 G CA 1.605 46.747 45.100 0.070 0.000 0.775 234 G HN 2.176 nan 8.290 nan 0.000 0.501 235 V N -2.966 116.962 119.914 0.023 0.000 2.871 235 V HA 0.572 4.693 4.120 0.001 0.000 0.256 235 V C 1.792 177.883 176.094 -0.004 0.000 1.082 235 V CA 1.260 63.556 62.300 -0.006 0.000 1.105 235 V CB -0.569 31.231 31.823 -0.038 0.000 0.713 235 V HN 1.815 nan 8.190 nan 0.000 0.473 236 A N 2.055 124.883 122.820 0.014 0.000 2.511 236 A HA 0.504 4.824 4.320 0.001 0.000 0.242 236 A C 0.709 178.302 177.584 0.015 0.000 1.069 236 A CA 0.709 52.750 52.037 0.007 0.000 0.763 236 A CB -0.313 18.695 19.000 0.012 0.000 1.001 236 A HN 0.849 nan 8.150 nan 0.000 0.498 237 T N 0.716 115.263 114.554 -0.011 0.000 2.918 237 T HA 0.859 5.210 4.350 0.001 0.000 0.286 237 T C -0.382 174.261 174.700 -0.095 0.000 1.026 237 T CA -1.037 61.055 62.100 -0.014 0.000 1.031 237 T CB 1.437 70.297 68.868 -0.013 0.000 1.046 237 T HN 0.649 nan 8.240 nan 0.000 0.479 238 R N 1.350 121.736 120.500 -0.191 0.000 2.740 238 R HA 0.352 4.693 4.340 0.001 0.000 0.273 238 R C -1.397 174.653 176.300 -0.417 0.000 0.998 238 R CA -0.788 55.046 56.100 -0.443 0.000 0.900 238 R CB 1.622 31.340 30.300 -0.970 0.000 1.223 238 R HN 0.982 nan 8.270 nan 0.000 0.466 239 D N 1.902 122.123 120.400 -0.298 0.000 2.522 239 D HA 0.119 4.759 4.640 0.001 0.000 0.218 239 D C -0.245 175.995 176.300 -0.099 0.000 1.149 239 D CA -0.245 53.684 54.000 -0.119 0.000 0.981 239 D CB -0.472 40.314 40.800 -0.023 0.000 1.041 239 D HN 0.111 nan 8.370 nan 0.000 0.518 240 F N 1.107 121.127 119.950 0.116 0.000 2.563 240 F HA 0.219 4.746 4.527 0.001 0.000 0.363 240 F C 0.934 176.921 175.800 0.312 0.000 1.123 240 F CA -0.353 57.773 58.000 0.210 0.000 1.307 240 F CB 0.631 39.684 39.000 0.087 0.000 1.115 240 F HN 0.260 nan 8.300 nan 0.000 0.592 241 I N 3.613 124.528 120.570 0.575 0.000 2.569 241 I HA 0.324 4.494 4.170 0.001 0.000 0.290 241 I C -1.152 175.064 176.117 0.165 0.000 1.088 241 I CA -0.980 60.539 61.300 0.365 0.000 1.047 241 I CB 0.984 39.100 38.000 0.193 0.000 1.237 241 I HN 0.382 nan 8.210 nan 0.000 0.421 242 F N 6.793 126.629 119.950 -0.189 0.000 2.529 242 F HA 0.108 4.636 4.527 0.001 0.000 0.365 242 F C 0.930 176.502 175.800 -0.381 0.000 1.102 242 F CA 0.430 58.075 58.000 -0.591 0.000 1.271 242 F CB 1.432 40.220 39.000 -0.354 0.000 1.120 242 F HN 0.356 nan 8.300 nan 0.000 0.579 243 V N 5.657 124.920 119.914 -1.085 0.000 2.469 243 V HA -0.255 3.866 4.120 0.001 0.000 0.251 243 V C 1.870 177.527 176.094 -0.729 0.000 1.064 243 V CA 2.582 64.357 62.300 -0.875 0.000 1.066 243 V CB -0.424 30.859 31.823 -0.901 0.000 0.667 243 V HN 0.900 nan 8.190 nan 0.000 0.461 244 E N -0.691 119.041 120.200 -0.780 0.000 2.150 244 E HA -0.212 4.139 4.350 0.001 0.000 0.193 244 E C 1.878 178.396 176.600 -0.136 0.000 0.985 244 E CA 1.376 57.575 56.400 -0.335 0.000 0.814 244 E CB -0.147 29.495 29.700 -0.095 0.000 0.752 244 E HN 0.627 nan 8.360 nan 0.000 0.466 245 D N 0.213 120.590 120.400 -0.039 0.000 2.117 245 D HA -0.103 4.537 4.640 0.001 0.000 0.198 245 D C 2.071 178.390 176.300 0.031 0.000 0.982 245 D CA 0.654 54.722 54.000 0.114 0.000 0.828 245 D CB -0.090 40.812 40.800 0.170 0.000 0.967 245 D HN 0.002 nan 8.370 nan 0.000 0.464 246 V N 1.556 121.334 119.914 -0.228 0.000 2.295 246 V HA -0.255 3.865 4.120 0.001 0.000 0.246 246 V C 2.567 178.363 176.094 -0.498 0.000 1.049 246 V CA 1.835 63.843 62.300 -0.486 0.000 1.024 246 V CB -0.856 30.488 31.823 -0.799 0.000 0.648 246 V HN 0.172 nan 8.190 nan 0.000 0.447 247 A N 0.464 123.021 122.820 -0.438 0.000 1.892 247 A HA -0.277 4.044 4.320 0.001 0.000 0.218 247 A C 2.077 179.471 177.584 -0.317 0.000 1.188 247 A CA 2.285 54.085 52.037 -0.395 0.000 0.631 247 A CB -0.758 18.027 19.000 -0.358 0.000 0.822 247 A HN 0.590 nan 8.150 nan 0.000 0.447 248 N N -0.018 118.558 118.700 -0.206 0.000 2.166 248 N HA -0.105 4.635 4.740 0.001 0.000 0.186 248 N C 1.821 177.133 175.510 -0.330 0.000 1.019 248 N CA 1.385 54.364 53.050 -0.117 0.000 0.856 248 N CB -0.752 37.799 38.487 0.106 0.000 0.993 248 N HN 0.500 nan 8.380 nan 0.000 0.426 249 G N 1.180 109.545 108.800 -0.725 0.000 2.418 249 G HA2 -0.153 3.807 3.960 0.001 0.000 0.217 249 G HA3 -0.153 3.807 3.960 0.001 0.000 0.217 249 G C 1.718 176.229 174.900 -0.649 0.000 1.158 249 G CA 0.323 44.577 45.100 -1.410 0.000 0.771 249 G HN 0.225 nan 8.290 nan 0.000 0.545 250 L N 0.059 121.045 121.223 -0.396 0.000 2.046 250 L HA 0.004 4.344 4.340 0.001 0.000 0.208 250 L C 2.846 179.737 176.870 0.034 0.000 1.077 250 L CA 0.695 55.466 54.840 -0.115 0.000 0.747 250 L CB -0.316 41.675 42.059 -0.114 0.000 0.896 250 L HN 0.188 nan 8.230 nan 0.000 0.432 251 I N -0.237 120.271 120.570 -0.103 0.000 2.286 251 I HA -0.288 3.883 4.170 0.001 0.000 0.248 251 I C 2.751 178.806 176.117 -0.103 0.000 1.115 251 I CA 1.141 62.412 61.300 -0.048 0.000 1.392 251 I CB -0.432 37.489 38.000 -0.131 0.000 1.065 251 I HN 0.211 nan 8.210 nan 0.000 0.418 252 A N -0.186 122.525 122.820 -0.182 0.000 1.898 252 A HA -0.212 4.108 4.320 0.001 0.000 0.216 252 A C 2.456 179.908 177.584 -0.220 0.000 1.181 252 A CA 1.614 53.541 52.037 -0.183 0.000 0.620 252 A CB -1.163 17.711 19.000 -0.210 0.000 0.819 252 A HN 0.522 nan 8.150 nan 0.000 0.442 253 C N -1.009 118.142 119.300 -0.248 0.000 2.413 253 C HA -0.006 4.455 4.460 0.001 0.000 0.276 253 C C 3.328 178.252 174.990 -0.111 0.000 1.236 253 C CA 0.911 59.796 59.018 -0.222 0.000 1.735 253 C CB -1.348 26.323 27.740 -0.114 0.000 2.031 253 C HN 0.704 nan 8.230 nan 0.000 0.474 254 A N 0.510 123.276 122.820 -0.090 0.000 1.865 254 A HA -0.007 4.314 4.320 0.001 0.000 0.217 254 A C 2.380 179.917 177.584 -0.077 0.000 1.191 254 A CA 2.410 54.364 52.037 -0.139 0.000 0.623 254 A CB -1.118 17.682 19.000 -0.334 0.000 0.826 254 A HN 0.596 nan 8.150 nan 0.000 0.444 255 A N -1.228 121.504 122.820 -0.147 0.000 1.877 255 A HA -0.135 4.186 4.320 0.001 0.000 0.216 255 A C 1.666 179.259 177.584 0.015 0.000 1.186 255 A CA 1.947 53.946 52.037 -0.065 0.000 0.620 255 A CB -0.250 18.699 19.000 -0.085 0.000 0.822 255 A HN 0.487 nan 8.150 nan 0.000 0.443 256 D N -1.930 118.450 120.400 -0.034 0.000 2.510 256 D HA 0.158 4.799 4.640 0.001 0.000 0.234 256 D C 0.825 177.101 176.300 -0.040 0.000 1.178 256 D CA 0.479 54.464 54.000 -0.025 0.000 0.816 256 D CB 0.114 40.890 40.800 -0.040 0.000 1.143 256 D HN 0.351 nan 8.370 nan 0.000 0.526 257 G N 1.054 109.803 108.800 -0.086 0.000 2.380 257 G HA2 0.192 4.152 3.960 0.001 0.000 0.242 257 G HA3 0.192 4.152 3.960 0.001 0.000 0.242 257 G C 0.296 175.277 174.900 0.135 0.000 1.298 257 G CA 0.225 45.307 45.100 -0.030 0.000 0.878 257 G HN -0.141 nan 8.290 nan 0.000 0.542 258 T N 4.907 119.615 114.554 0.258 0.000 2.834 258 T HA 0.262 4.613 4.350 0.001 0.000 0.298 258 T C -2.008 172.707 174.700 0.026 0.000 0.966 258 T CA -0.347 61.827 62.100 0.122 0.000 1.141 258 T CB 1.120 70.049 68.868 0.101 0.000 0.905 258 T HN 0.270 nan 8.240 nan 0.000 0.535 259 P HA 0.201 nan 4.420 nan 0.000 0.265 259 P C 1.060 177.994 177.300 -0.609 0.000 1.193 259 P CA 0.764 63.748 63.100 -0.193 0.000 0.765 259 P CB 0.344 32.023 31.700 -0.035 0.000 0.823 260 G N 1.670 110.016 108.800 -0.757 0.000 2.176 260 G HA2 -0.161 3.800 3.960 0.001 0.000 0.253 260 G HA3 -0.161 3.800 3.960 0.001 0.000 0.253 260 G C 0.599 175.346 174.900 -0.255 0.000 0.979 260 G CA -0.111 44.573 45.100 -0.693 0.000 0.641 260 G HN 0.888 nan 8.290 nan 0.000 0.530 261 G N -1.510 107.183 108.800 -0.179 0.000 2.531 261 G HA2 0.751 4.712 3.960 0.001 0.000 0.313 261 G HA3 0.751 4.712 3.960 0.001 0.000 0.313 261 G C -0.651 174.158 174.900 -0.151 0.000 1.238 261 G CA 0.044 45.042 45.100 -0.171 0.000 0.994 261 G HN 1.356 nan 8.290 nan 0.000 0.493 262 V N -0.772 118.937 119.914 -0.340 0.000 2.888 262 V HA 0.763 4.883 4.120 0.001 0.000 0.309 262 V C -1.981 173.811 176.094 -0.504 0.000 1.114 262 V CA -0.912 61.250 62.300 -0.232 0.000 0.940 262 V CB 1.774 33.522 31.823 -0.124 0.000 1.021 262 V HN 0.670 nan 8.190 nan 0.000 0.426 263 Y N 4.179 124.487 120.300 0.014 0.000 2.386 263 Y HA 0.527 5.078 4.550 0.001 0.000 0.334 263 Y C 0.286 176.208 175.900 0.037 0.000 1.002 263 Y CA -1.006 57.109 58.100 0.025 0.000 1.068 263 Y CB 1.810 40.283 38.460 0.021 0.000 1.203 263 Y HN 0.612 nan 8.280 nan 0.000 0.443 264 N N 3.756 122.563 118.700 0.178 0.000 2.468 264 N HA 0.146 4.887 4.740 0.001 0.000 0.265 264 N C -0.795 174.843 175.510 0.213 0.000 1.199 264 N CA 0.169 53.316 53.050 0.162 0.000 0.928 264 N CB 0.880 39.439 38.487 0.120 0.000 1.059 264 N HN 0.453 nan 8.380 nan 0.000 0.467 265 I N 1.926 122.622 120.570 0.211 0.000 2.337 265 I HA 0.433 4.604 4.170 0.001 0.000 0.285 265 I C 0.160 176.421 176.117 0.239 0.000 1.041 265 I CA -0.686 60.738 61.300 0.205 0.000 1.199 265 I CB -0.213 37.816 38.000 0.048 0.000 1.370 265 I HN 0.399 nan 8.210 nan 0.000 0.470 266 A N 4.106 127.083 122.820 0.261 0.000 2.594 266 A HA 0.589 4.910 4.320 0.001 0.000 0.295 266 A C 0.538 178.217 177.584 0.158 0.000 1.071 266 A CA -0.154 51.995 52.037 0.186 0.000 0.685 266 A CB 1.420 20.505 19.000 0.141 0.000 1.285 266 A HN 0.575 nan 8.150 nan 0.000 0.405 267 S N 0.126 115.905 115.700 0.131 0.000 2.470 267 S HA 0.341 4.812 4.470 0.001 0.000 0.225 267 S C 1.524 176.165 174.600 0.068 0.000 1.006 267 S CA 1.258 59.518 58.200 0.101 0.000 0.934 267 S CB -0.135 63.147 63.200 0.137 0.000 0.778 267 S HN 2.789 nan 8.310 nan 0.000 0.517 268 G N 1.172 110.012 108.800 0.067 0.000 2.166 268 G HA2 -0.275 3.685 3.960 0.001 0.000 0.260 268 G HA3 -0.275 3.685 3.960 0.001 0.000 0.260 268 G C -0.136 174.789 174.900 0.041 0.000 0.986 268 G CA 0.602 45.730 45.100 0.046 0.000 0.683 268 G HN 0.620 nan 8.290 nan 0.000 0.527 269 K N 0.464 120.897 120.400 0.055 0.000 2.426 269 K HA 0.524 4.845 4.320 0.001 0.000 0.254 269 K C -0.373 176.266 176.600 0.064 0.000 0.936 269 K CA -0.436 55.884 56.287 0.056 0.000 0.801 269 K CB 2.171 34.711 32.500 0.066 0.000 1.139 269 K HN 0.327 nan 8.250 nan 0.000 0.424 270 E N 1.252 121.479 120.200 0.046 0.000 2.204 270 E HA 0.430 4.780 4.350 0.001 0.000 0.276 270 E C -0.893 175.753 176.600 0.078 0.000 0.974 270 E CA -0.640 55.784 56.400 0.039 0.000 0.815 270 E CB 1.718 31.420 29.700 0.004 0.000 1.119 270 E HN 0.493 nan 8.360 nan 0.000 0.393 271 T N 2.182 116.816 114.554 0.135 0.000 2.848 271 T HA 0.477 4.827 4.350 0.001 0.000 0.285 271 T C -0.072 174.749 174.700 0.201 0.000 0.995 271 T CA -0.387 61.825 62.100 0.187 0.000 0.970 271 T CB 1.441 70.481 68.868 0.286 0.000 0.976 271 T HN 0.851 nan 8.240 nan 0.000 0.441 272 S N 3.179 118.954 115.700 0.125 0.000 2.585 272 S HA 0.244 4.715 4.470 0.001 0.000 0.273 272 S C 1.550 176.248 174.600 0.163 0.000 1.339 272 S CA -0.818 57.449 58.200 0.111 0.000 1.028 272 S CB 0.286 63.519 63.200 0.055 0.000 0.906 272 S HN 0.468 nan 8.310 nan 0.000 0.528 273 I N 1.752 122.423 120.570 0.168 0.000 2.286 273 I HA -0.139 4.031 4.170 0.001 0.000 0.248 273 I C 2.833 179.065 176.117 0.193 0.000 1.115 273 I CA 1.596 63.020 61.300 0.207 0.000 1.392 273 I CB -2.487 35.626 38.000 0.189 0.000 1.065 273 I HN 0.878 nan 8.210 nan 0.000 0.418 274 A N 0.888 123.778 122.820 0.116 0.000 1.892 274 A HA -0.242 4.079 4.320 0.001 0.000 0.218 274 A C 2.049 179.658 177.584 0.041 0.000 1.188 274 A CA 2.202 54.276 52.037 0.063 0.000 0.631 274 A CB -0.667 18.352 19.000 0.030 0.000 0.822 274 A HN 0.358 nan 8.150 nan 0.000 0.447 275 D N -0.671 119.755 120.400 0.044 0.000 2.117 275 D HA -0.096 4.545 4.640 0.001 0.000 0.198 275 D C 1.887 178.191 176.300 0.007 0.000 0.982 275 D CA 1.194 55.207 54.000 0.021 0.000 0.828 275 D CB -0.435 40.380 40.800 0.026 0.000 0.967 275 D HN 0.344 nan 8.370 nan 0.000 0.464 276 L N 1.054 122.289 121.223 0.020 0.000 2.013 276 L HA -0.191 4.150 4.340 0.001 0.000 0.212 276 L C 2.156 179.046 176.870 0.034 0.000 1.073 276 L CA 2.107 56.920 54.840 -0.045 0.000 0.753 276 L CB -0.625 41.361 42.059 -0.121 0.000 0.890 276 L HN -0.015 nan 8.230 nan 0.000 0.432 277 A N -1.735 121.148 122.820 0.104 0.000 1.877 277 A HA -0.209 4.112 4.320 0.001 0.000 0.216 277 A C 2.281 179.809 177.584 -0.092 0.000 1.186 277 A CA 2.319 54.324 52.037 -0.053 0.000 0.620 277 A CB -1.270 17.606 19.000 -0.206 0.000 0.822 277 A HN 0.525 nan 8.150 nan 0.000 0.443 278 T N 0.088 114.609 114.554 -0.056 0.000 2.684 278 T HA -0.169 4.182 4.350 0.001 0.000 0.267 278 T C 1.946 176.616 174.700 -0.048 0.000 1.036 278 T CA 1.934 64.002 62.100 -0.054 0.000 1.148 278 T CB -0.234 68.613 68.868 -0.035 0.000 0.863 278 T HN 0.572 nan 8.240 nan 0.000 0.436 279 K N 0.391 120.766 120.400 -0.041 0.000 2.057 279 K HA 0.050 4.371 4.320 0.001 0.000 0.206 279 K C 2.246 178.823 176.600 -0.038 0.000 1.050 279 K CA 1.072 57.334 56.287 -0.041 0.000 0.935 279 K CB -0.311 32.159 32.500 -0.051 0.000 0.715 279 K HN 0.306 nan 8.250 nan 0.000 0.439 280 I N 1.713 122.261 120.570 -0.037 0.000 2.163 280 I HA -0.322 3.849 4.170 0.001 0.000 0.243 280 I C 1.855 177.951 176.117 -0.035 0.000 1.085 280 I CA 1.115 62.403 61.300 -0.020 0.000 1.347 280 I CB -0.373 37.638 38.000 0.017 0.000 1.044 280 I HN 0.180 nan 8.210 nan 0.000 0.408 281 N N 0.832 119.493 118.700 -0.065 0.000 2.104 281 N HA -0.244 4.496 4.740 0.001 0.000 0.190 281 N C 1.739 177.220 175.510 -0.049 0.000 1.024 281 N CA 1.863 54.871 53.050 -0.070 0.000 0.853 281 N CB -0.388 38.042 38.487 -0.094 0.000 1.008 281 N HN 0.565 nan 8.380 nan 0.000 0.424 282 E N 0.758 120.933 120.200 -0.042 0.000 2.107 282 E HA -0.027 4.324 4.350 0.001 0.000 0.191 282 E C 1.864 178.449 176.600 -0.024 0.000 0.982 282 E CA 0.887 57.267 56.400 -0.032 0.000 0.809 282 E CB -0.579 29.103 29.700 -0.030 0.000 0.756 282 E HN 0.363 nan 8.360 nan 0.000 0.459 283 I N 1.562 122.120 120.570 -0.020 0.000 2.252 283 I HA -0.213 3.957 4.170 0.001 0.000 0.245 283 I C 2.424 178.536 176.117 -0.008 0.000 1.102 283 I CA 1.770 63.065 61.300 -0.010 0.000 1.385 283 I CB -0.598 37.402 38.000 -0.000 0.000 1.064 283 I HN 0.382 nan 8.210 nan 0.000 0.414 284 T N -1.945 112.602 114.554 -0.012 0.000 3.067 284 T HA 0.156 4.507 4.350 0.001 0.000 0.261 284 T C 1.617 176.302 174.700 -0.025 0.000 1.110 284 T CA 0.511 62.602 62.100 -0.015 0.000 1.113 284 T CB 0.016 68.873 68.868 -0.019 0.000 0.917 284 T HN 0.532 nan 8.240 nan 0.000 0.499 285 G N 1.908 110.691 108.800 -0.028 0.000 2.176 285 G HA2 -0.275 3.686 3.960 0.001 0.000 0.252 285 G HA3 -0.275 3.686 3.960 0.001 0.000 0.252 285 G C -0.094 174.782 174.900 -0.040 0.000 1.024 285 G CA 0.004 45.085 45.100 -0.031 0.000 0.755 285 G HN 0.790 nan 8.290 nan 0.000 0.507 286 N N 0.575 119.246 118.700 -0.049 0.000 2.402 286 N HA 0.423 5.164 4.740 0.001 0.000 0.259 286 N C 0.631 176.104 175.510 -0.061 0.000 1.167 286 N CA 0.824 53.837 53.050 -0.061 0.000 0.949 286 N CB -0.451 37.990 38.487 -0.077 0.000 1.212 286 N HN 0.706 nan 8.380 nan 0.000 0.493 287 N N 2.084 120.753 118.700 -0.053 0.000 3.298 287 N HA 0.226 4.967 4.740 0.001 0.000 0.292 287 N C -0.160 175.319 175.510 -0.051 0.000 1.271 287 N CA -0.115 52.906 53.050 -0.048 0.000 1.184 287 N CB -0.240 38.224 38.487 -0.038 0.000 1.452 287 N HN 0.664 nan 8.380 nan 0.000 0.534 288 T N -3.559 110.957 114.554 -0.063 0.000 2.887 288 T HA 0.601 4.952 4.350 0.001 0.000 0.292 288 T C -0.165 174.492 174.700 -0.071 0.000 1.087 288 T CA -0.278 61.783 62.100 -0.065 0.000 1.009 288 T CB 0.873 69.697 68.868 -0.074 0.000 1.203 288 T HN 0.523 nan 8.240 nan 0.000 0.518 289 E N 0.737 120.899 120.200 -0.064 0.000 2.383 289 E HA 0.489 4.839 4.350 0.001 0.000 0.264 289 E C -0.577 175.975 176.600 -0.079 0.000 1.050 289 E CA -0.934 55.429 56.400 -0.061 0.000 0.896 289 E CB 0.468 30.139 29.700 -0.047 0.000 0.982 289 E HN 0.678 nan 8.360 nan 0.000 0.424 290 L N 1.770 122.949 121.223 -0.072 0.000 2.319 290 L HA 0.308 4.649 4.340 0.001 0.000 0.281 290 L C 0.148 176.986 176.870 -0.053 0.000 1.005 290 L CA -0.828 53.964 54.840 -0.081 0.000 0.828 290 L CB 1.843 43.848 42.059 -0.090 0.000 1.227 290 L HN 0.716 nan 8.230 nan 0.000 0.415 291 D N 4.794 125.165 120.400 -0.048 0.000 2.597 291 D HA 0.021 4.662 4.640 0.001 0.000 0.228 291 D C 0.314 176.605 176.300 -0.016 0.000 1.120 291 D CA 0.210 54.194 54.000 -0.027 0.000 1.083 291 D CB 0.153 40.940 40.800 -0.021 0.000 1.116 291 D HN 0.361 nan 8.370 nan 0.000 0.487 292 R N 1.357 121.846 120.500 -0.017 0.000 2.500 292 R HA 0.631 4.972 4.340 0.001 0.000 0.275 292 R C -0.160 176.137 176.300 -0.004 0.000 1.051 292 R CA -0.502 55.593 56.100 -0.010 0.000 1.088 292 R CB 1.274 31.565 30.300 -0.015 0.000 1.063 292 R HN 0.260 nan 8.270 nan 0.000 0.511 293 L N 2.521 123.742 121.223 -0.003 0.000 2.409 293 L HA 0.487 4.827 4.340 0.001 0.000 0.262 293 L C -2.189 174.669 176.870 -0.020 0.000 0.992 293 L CA -2.312 52.525 54.840 -0.005 0.000 0.817 293 L CB 2.489 44.551 42.059 0.005 0.000 1.350 293 L HN 0.506 nan 8.230 nan 0.000 0.411 294 P HA 0.008 nan 4.420 nan 0.000 0.271 294 P C -0.614 176.630 177.300 -0.095 0.000 1.220 294 P CA -0.240 62.828 63.100 -0.053 0.000 0.768 294 P CB 1.111 32.782 31.700 -0.048 0.000 0.848 295 K N 4.436 124.771 120.400 -0.109 0.000 2.379 295 K HA 0.128 4.449 4.320 0.001 0.000 0.284 295 K C 0.300 176.728 176.600 -0.285 0.000 1.044 295 K CA -0.324 55.863 56.287 -0.168 0.000 0.974 295 K CB -0.331 32.095 32.500 -0.122 0.000 0.962 295 K HN 0.407 nan 8.250 nan 0.000 0.474 296 R N 3.937 124.141 120.500 -0.494 0.000 2.643 296 R HA 0.322 4.663 4.340 0.001 0.000 0.272 296 R C -1.770 174.033 176.300 -0.828 0.000 0.995 296 R CA -2.581 52.984 56.100 -0.892 0.000 1.032 296 R CB 0.783 30.076 30.300 -1.678 0.000 1.126 296 R HN 0.424 nan 8.270 nan 0.000 0.505 297 P HA -0.134 nan 4.420 nan 0.000 0.218 297 P C 0.612 177.851 177.300 -0.101 0.000 1.146 297 P CA 1.340 64.287 63.100 -0.254 0.000 0.813 297 P CB -0.002 31.681 31.700 -0.029 0.000 0.778 298 W N -1.853 119.451 121.300 0.005 0.000 3.256 298 W HA 0.212 4.873 4.660 0.001 0.000 0.269 298 W C 0.943 177.465 176.519 0.005 0.000 1.310 298 W CA -0.059 57.289 57.345 0.005 0.000 1.673 298 W CB -1.191 28.272 29.460 0.004 0.000 1.115 298 W HN -0.187 nan 8.180 nan 0.000 0.686 299 D N 0.659 120.942 120.400 -0.195 0.000 2.183 299 D HA -0.073 4.568 4.640 0.001 0.000 0.203 299 D C 0.549 176.837 176.300 -0.021 0.000 0.969 299 D CA 1.014 54.960 54.000 -0.089 0.000 0.842 299 D CB 0.031 40.721 40.800 -0.185 0.000 0.957 299 D HN 0.262 nan 8.370 nan 0.000 0.484 306 G N 1.367 110.179 108.800 0.019 0.000 2.403 306 G HA2 0.576 4.537 3.960 0.001 0.000 0.259 306 G HA3 0.576 4.537 3.960 0.001 0.000 0.259 306 G C 0.363 175.290 174.900 0.045 0.000 1.244 306 G CA 0.512 45.631 45.100 0.032 0.000 0.849 306 G HN 1.984 nan 8.290 nan 0.000 0.532 307 S N 2.169 117.895 115.700 0.044 0.000 2.528 307 S HA 0.392 4.863 4.470 0.001 0.000 0.277 307 S C -1.020 173.626 174.600 0.077 0.000 1.297 307 S CA -1.296 56.934 58.200 0.050 0.000 1.052 307 S CB 1.416 64.639 63.200 0.039 0.000 0.917 307 S HN 0.446 nan 8.310 nan 0.000 0.492 308 P HA 0.182 nan 4.420 nan 0.000 0.257 308 P C 0.524 177.894 177.300 0.116 0.000 1.281 308 P CA 0.003 63.175 63.100 0.120 0.000 0.826 308 P CB 0.311 32.071 31.700 0.100 0.000 1.237 309 E N 0.912 121.164 120.200 0.087 0.000 2.150 309 E HA -0.146 4.205 4.350 0.001 0.000 0.193 309 E C 1.859 178.522 176.600 0.105 0.000 0.985 309 E CA 0.943 57.389 56.400 0.077 0.000 0.814 309 E CB -0.252 29.480 29.700 0.052 0.000 0.752 309 E HN 0.382 nan 8.360 nan 0.000 0.466 310 K N 0.752 121.230 120.400 0.129 0.000 2.026 310 K HA -0.071 4.250 4.320 0.001 0.000 0.208 310 K C 2.076 178.848 176.600 0.286 0.000 1.048 310 K CA 1.219 57.610 56.287 0.173 0.000 0.929 310 K CB -0.059 32.516 32.500 0.125 0.000 0.713 310 K HN 0.053 nan 8.250 nan 0.000 0.439 311 A N 1.609 124.627 122.820 0.329 0.000 1.933 311 A HA -0.180 4.141 4.320 0.001 0.000 0.218 311 A C 2.160 179.863 177.584 0.199 0.000 1.175 311 A CA 1.450 53.652 52.037 0.275 0.000 0.628 311 A CB -0.558 18.634 19.000 0.321 0.000 0.814 311 A HN 0.377 nan 8.150 nan 0.000 0.444 312 R N -0.681 119.915 120.500 0.159 0.000 2.070 312 R HA -0.119 4.222 4.340 0.001 0.000 0.232 312 R C 2.495 178.839 176.300 0.074 0.000 1.138 312 R CA 1.540 57.690 56.100 0.083 0.000 0.936 312 R CB -0.330 29.994 30.300 0.041 0.000 0.839 312 R HN 0.473 nan 8.270 nan 0.000 0.429 313 R N 0.260 120.810 120.500 0.084 0.000 2.080 313 R HA -0.150 4.190 4.340 0.001 0.000 0.236 313 R C 2.132 178.481 176.300 0.080 0.000 1.137 313 R CA 2.106 58.250 56.100 0.073 0.000 0.943 313 R CB -0.121 30.226 30.300 0.079 0.000 0.846 313 R HN 0.436 nan 8.270 nan 0.000 0.431 314 E N -0.351 119.919 120.200 0.117 0.000 2.190 314 E HA -0.032 4.319 4.350 0.001 0.000 0.191 314 E C 1.685 178.318 176.600 0.055 0.000 0.978 314 E CA 0.669 57.139 56.400 0.117 0.000 0.839 314 E CB 0.293 30.135 29.700 0.237 0.000 0.787 314 E HN 0.301 nan 8.360 nan 0.000 0.473 315 L N -0.980 120.260 121.223 0.029 0.000 2.731 315 L HA 0.334 4.674 4.340 0.001 0.000 0.240 315 L C 1.219 178.117 176.870 0.046 0.000 1.120 315 L CA 0.171 55.001 54.840 -0.017 0.000 0.913 315 L CB 0.492 42.474 42.059 -0.128 0.000 1.213 315 L HN 0.155 nan 8.230 nan 0.000 0.515 316 G N 1.474 110.310 108.800 0.061 0.000 2.203 316 G HA2 -0.357 3.604 3.960 0.001 0.000 0.263 316 G HA3 -0.357 3.604 3.960 0.001 0.000 0.263 316 G C -0.012 174.931 174.900 0.073 0.000 1.012 316 G CA 0.270 45.401 45.100 0.050 0.000 0.749 316 G HN 0.307 nan 8.290 nan 0.000 0.512 317 F N 1.271 121.200 119.950 -0.035 0.000 2.408 317 F HA 0.728 5.255 4.527 0.001 0.000 0.344 317 F C 0.099 175.890 175.800 -0.016 0.000 1.112 317 F CA -0.661 57.316 58.000 -0.038 0.000 1.096 317 F CB 2.081 41.042 39.000 -0.065 0.000 1.129 317 F HN 0.068 nan 8.300 nan 0.000 0.486 318 S N 4.240 119.277 115.700 -1.105 0.000 2.614 318 S HA 0.731 5.201 4.470 0.001 0.000 0.288 318 S C -0.892 173.081 174.600 -1.044 0.000 1.137 318 S CA -0.564 57.122 58.200 -0.857 0.000 0.992 318 S CB 1.056 64.035 63.200 -0.369 0.000 1.026 318 S HN 0.972 nan 8.310 nan 0.000 0.486 319 A N 3.665 126.049 122.820 -0.727 0.000 2.798 319 A HA 0.387 4.708 4.320 0.001 0.000 0.316 319 A C 0.174 177.681 177.584 -0.128 0.000 1.506 319 A CA -0.330 51.525 52.037 -0.303 0.000 1.162 319 A CB -0.169 18.834 19.000 0.004 0.000 1.138 319 A HN 0.778 nan 8.150 nan 0.000 0.532 320 D N 1.097 121.423 120.400 -0.124 0.000 2.369 320 D HA 0.075 4.716 4.640 0.001 0.000 0.211 320 D C 0.289 176.571 176.300 -0.031 0.000 1.077 320 D CA 0.370 54.327 54.000 -0.072 0.000 0.842 320 D CB 0.526 41.272 40.800 -0.091 0.000 0.947 320 D HN 0.288 nan 8.370 nan 0.000 0.509 321 V N 2.670 122.580 119.914 -0.006 0.000 2.446 321 V HA 0.017 4.137 4.120 0.001 0.000 0.276 321 V C 1.011 177.111 176.094 0.011 0.000 1.030 321 V CA -0.370 61.912 62.300 -0.030 0.000 1.033 321 V CB 0.442 32.229 31.823 -0.059 0.000 0.993 321 V HN 0.158 nan 8.190 nan 0.000 0.477 322 S N 4.980 120.672 115.700 -0.013 0.000 2.584 322 S HA 0.191 4.662 4.470 0.001 0.000 0.270 322 S C 1.100 175.735 174.600 0.058 0.000 1.346 322 S CA -0.442 57.773 58.200 0.024 0.000 1.018 322 S CB 0.853 64.051 63.200 -0.003 0.000 0.899 322 S HN 0.581 nan 8.310 nan 0.000 0.542 323 I N 1.450 122.073 120.570 0.088 0.000 2.335 323 I HA -0.181 3.990 4.170 0.001 0.000 0.251 323 I C 1.308 177.427 176.117 0.003 0.000 1.129 323 I CA 1.807 63.147 61.300 0.067 0.000 1.402 323 I CB -0.803 37.196 38.000 -0.000 0.000 1.069 323 I HN 0.827 nan 8.210 nan 0.000 0.424 324 D N 0.745 121.138 120.400 -0.011 0.000 2.084 324 D HA -0.131 4.510 4.640 0.001 0.000 0.196 324 D C 2.137 178.413 176.300 -0.040 0.000 0.985 324 D CA 1.662 55.646 54.000 -0.027 0.000 0.826 324 D CB -0.855 39.931 40.800 -0.024 0.000 0.978 324 D HN 0.568 nan 8.370 nan 0.000 0.456 325 D N 0.290 120.648 120.400 -0.069 0.000 2.123 325 D HA -0.064 4.576 4.640 0.001 0.000 0.196 325 D C 2.252 178.415 176.300 -0.228 0.000 0.992 325 D CA 1.581 55.502 54.000 -0.132 0.000 0.833 325 D CB -1.400 39.306 40.800 -0.158 0.000 0.954 325 D HN 0.285 nan 8.370 nan 0.000 0.455 326 G N -0.100 108.546 108.800 -0.257 0.000 2.402 326 G HA2 -0.022 3.939 3.960 0.001 0.000 0.216 326 G HA3 -0.022 3.939 3.960 0.001 0.000 0.216 326 G C 1.847 176.831 174.900 0.142 0.000 1.162 326 G CA 0.836 45.683 45.100 -0.421 0.000 0.777 326 G HN 0.508 nan 8.290 nan 0.000 0.539 327 L N -0.371 120.962 121.223 0.182 0.000 2.056 327 L HA -0.024 4.317 4.340 0.001 0.000 0.207 327 L C 3.163 180.100 176.870 0.111 0.000 1.078 327 L CA 0.885 55.813 54.840 0.148 0.000 0.749 327 L CB -0.335 41.722 42.059 -0.003 0.000 0.901 327 L HN 0.141 nan 8.230 nan 0.000 0.433 328 R N 0.274 120.801 120.500 0.045 0.000 2.083 328 R HA -0.202 4.139 4.340 0.001 0.000 0.237 328 R C 2.347 178.694 176.300 0.079 0.000 1.137 328 R CA 1.656 57.780 56.100 0.041 0.000 0.951 328 R CB -0.232 30.069 30.300 0.002 0.000 0.851 328 R HN 0.333 nan 8.270 nan 0.000 0.434 329 K N -0.539 119.896 120.400 0.059 0.000 2.057 329 K HA -0.083 4.238 4.320 0.001 0.000 0.207 329 K C 2.133 178.893 176.600 0.266 0.000 1.049 329 K CA 1.857 58.224 56.287 0.133 0.000 0.931 329 K CB -0.118 32.433 32.500 0.085 0.000 0.714 329 K HN 0.182 nan 8.250 nan 0.000 0.440 330 T N 1.635 116.382 114.554 0.322 0.000 2.708 330 T HA -0.096 4.254 4.350 0.001 0.000 0.266 330 T C 1.956 176.865 174.700 0.348 0.000 1.037 330 T CA 1.164 63.484 62.100 0.366 0.000 1.146 330 T CB -0.216 68.897 68.868 0.408 0.000 0.865 330 T HN 0.109 nan 8.240 nan 0.000 0.435 331 I N 1.663 122.379 120.570 0.243 0.000 2.226 331 I HA -0.144 4.027 4.170 0.001 0.000 0.245 331 I C 3.260 179.476 176.117 0.166 0.000 1.100 331 I CA 1.732 63.141 61.300 0.182 0.000 1.374 331 I CB -0.674 37.394 38.000 0.114 0.000 1.057 331 I HN 0.357 nan 8.210 nan 0.000 0.413 332 E N 0.311 120.610 120.200 0.166 0.000 2.051 332 E HA -0.331 4.019 4.350 0.001 0.000 0.192 332 E C 1.802 178.502 176.600 0.167 0.000 0.991 332 E CA 1.603 58.084 56.400 0.135 0.000 0.799 332 E CB -1.561 28.211 29.700 0.120 0.000 0.748 332 E HN 0.681 nan 8.360 nan 0.000 0.449 333 W N 1.530 122.870 121.300 0.067 0.000 2.335 333 W HA -0.201 4.460 4.660 0.001 0.000 0.311 333 W C 2.458 179.008 176.519 0.052 0.000 1.213 333 W CA 2.867 60.248 57.345 0.060 0.000 1.274 333 W CB -0.299 29.205 29.460 0.074 0.000 1.148 333 W HN 0.272 nan 8.180 nan 0.000 0.498 334 T N 0.931 115.588 114.554 0.172 0.000 2.708 334 T HA -0.240 4.111 4.350 0.001 0.000 0.266 334 T C 1.663 176.275 174.700 -0.146 0.000 1.037 334 T CA 2.013 64.075 62.100 -0.063 0.000 1.146 334 T CB -0.384 68.598 68.868 0.191 0.000 0.865 334 T HN 0.141 nan 8.240 nan 0.000 0.435 335 K N 1.140 121.513 120.400 -0.045 0.000 2.020 335 K HA -0.080 4.241 4.320 0.001 0.000 0.212 335 K C 2.659 179.194 176.600 -0.108 0.000 1.050 335 K CA 1.425 57.679 56.287 -0.054 0.000 0.929 335 K CB -0.391 32.102 32.500 -0.013 0.000 0.714 335 K HN 0.302 nan 8.250 nan 0.000 0.443 336 A N 1.411 124.149 122.820 -0.137 0.000 1.972 336 A HA -0.135 4.186 4.320 0.001 0.000 0.219 336 A C 1.393 178.837 177.584 -0.233 0.000 1.169 336 A CA 1.466 53.411 52.037 -0.154 0.000 0.635 336 A CB -0.173 18.750 19.000 -0.127 0.000 0.810 336 A HN 0.299 nan 8.150 nan 0.000 0.446 337 N N -0.766 117.699 118.700 -0.392 0.000 2.234 337 N HA 0.114 4.855 4.740 0.001 0.000 0.227 337 N C 0.922 176.249 175.510 -0.305 0.000 1.151 337 N CA -0.109 52.680 53.050 -0.435 0.000 0.865 337 N CB 0.683 38.671 38.487 -0.832 0.000 1.066 337 N HN 0.318 nan 8.380 nan 0.000 0.515 338 L N 1.812 122.919 121.223 -0.193 0.000 2.042 338 L HA -0.091 4.250 4.340 0.001 0.000 0.210 338 L C 2.285 179.131 176.870 -0.041 0.000 1.076 338 L CA 1.594 56.386 54.840 -0.081 0.000 0.749 338 L CB -0.574 41.468 42.059 -0.029 0.000 0.893 338 L HN 0.127 nan 8.230 nan 0.000 0.432 339 A N -1.323 121.463 122.820 -0.056 0.000 1.883 339 A HA -0.182 4.138 4.320 0.001 0.000 0.217 339 A C 2.291 179.843 177.584 -0.053 0.000 1.186 339 A CA 2.130 54.143 52.037 -0.039 0.000 0.624 339 A CB -1.154 17.822 19.000 -0.041 0.000 0.822 339 A HN 0.287 nan 8.150 nan 0.000 0.444 340 V N 0.158 120.022 119.914 -0.083 0.000 2.343 340 V HA -0.283 3.838 4.120 0.001 0.000 0.247 340 V C 2.436 178.480 176.094 -0.082 0.000 1.051 340 V CA 2.140 64.392 62.300 -0.081 0.000 1.036 340 V CB -0.664 31.099 31.823 -0.100 0.000 0.654 340 V HN 0.578 nan 8.190 nan 0.000 0.451 341 I N -0.434 120.073 120.570 -0.105 0.000 2.202 341 I HA -0.217 3.954 4.170 0.001 0.000 0.242 341 I C 2.564 178.613 176.117 -0.113 0.000 1.091 341 I CA 1.546 62.782 61.300 -0.106 0.000 1.368 341 I CB -0.462 37.470 38.000 -0.114 0.000 1.058 341 I HN 0.359 nan 8.210 nan 0.000 0.410 342 E N 0.408 120.573 120.200 -0.060 0.000 2.085 342 E HA -0.297 4.054 4.350 0.001 0.000 0.194 342 E C 2.162 178.724 176.600 -0.063 0.000 0.994 342 E CA 1.233 57.609 56.400 -0.040 0.000 0.801 342 E CB -0.225 29.511 29.700 0.060 0.000 0.743 342 E HN 0.479 nan 8.360 nan 0.000 0.453 343 Q N 1.204 120.971 119.800 -0.056 0.000 2.050 343 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 343 Q C 2.204 178.154 176.000 -0.082 0.000 0.980 343 Q CA 1.237 57.004 55.803 -0.059 0.000 0.840 343 Q CB -0.211 28.498 28.738 -0.048 0.000 0.898 343 Q HN 0.323 nan 8.270 nan 0.000 0.424 344 I N 0.698 121.218 120.570 -0.084 0.000 2.127 344 I HA -0.350 3.821 4.170 0.001 0.000 0.241 344 I C 2.726 178.777 176.117 -0.110 0.000 1.075 344 I CA 1.488 62.734 61.300 -0.089 0.000 1.334 344 I CB -0.288 37.675 38.000 -0.062 0.000 1.040 344 I HN 0.220 nan 8.210 nan 0.000 0.405 345 M N 0.019 119.539 119.600 -0.133 0.000 2.144 345 M HA -0.266 4.215 4.480 0.001 0.000 0.260 345 M C 2.793 179.028 176.300 -0.109 0.000 1.067 345 M CA 2.334 57.544 55.300 -0.151 0.000 1.095 345 M CB -0.596 31.814 32.600 -0.317 0.000 1.365 345 M HN 0.322 nan 8.290 nan 0.000 0.406 346 R N 1.712 122.141 120.500 -0.118 0.000 2.189 346 R HA -0.125 4.216 4.340 0.001 0.000 0.223 346 R C 1.750 177.961 176.300 -0.148 0.000 1.092 346 R CA 1.784 57.824 56.100 -0.099 0.000 0.989 346 R CB -1.498 28.760 30.300 -0.070 0.000 0.876 346 R HN 0.722 nan 8.270 nan 0.000 0.457 347 K N -0.397 119.853 120.400 -0.250 0.000 2.281 347 K HA -0.158 4.162 4.320 0.001 0.000 0.203 347 K C 0.846 177.191 176.600 -0.424 0.000 1.046 347 K CA 1.653 57.725 56.287 -0.358 0.000 0.938 347 K CB -0.054 32.187 32.500 -0.432 0.000 0.737 347 K HN 0.598 nan 8.250 nan 0.000 0.458 348 H N 0.323 119.348 119.070 -0.075 0.000 2.549 348 H HA 0.116 4.672 4.556 0.001 0.000 0.279 348 H C 0.510 175.726 175.328 -0.187 0.000 1.018 348 H CA 0.024 56.003 56.048 -0.115 0.000 1.175 348 H CB 0.301 30.091 29.762 0.048 0.000 1.485 348 H HN 0.280 nan 8.280 nan 0.000 0.543 349 D N 0.723 121.085 120.400 -0.063 0.000 2.116 349 D HA -0.167 4.473 4.640 0.001 0.000 0.193 349 D C 2.228 178.473 176.300 -0.092 0.000 0.998 349 D CA 1.493 55.461 54.000 -0.054 0.000 0.836 349 D CB 0.038 40.812 40.800 -0.044 0.000 0.951 349 D HN 0.221 nan 8.370 nan 0.000 0.449 350 S N -0.791 114.829 115.700 -0.134 0.000 2.406 350 S HA 0.016 4.487 4.470 0.001 0.000 0.228 350 S C 1.899 176.357 174.600 -0.237 0.000 1.020 350 S CA 1.123 59.237 58.200 -0.143 0.000 0.965 350 S CB -0.042 63.084 63.200 -0.123 0.000 0.798 350 S HN 0.232 nan 8.310 nan 0.000 0.488 351 A N 1.254 123.808 122.820 -0.443 0.000 1.930 351 A HA 0.244 4.564 4.320 0.001 0.000 0.215 351 A C 2.158 179.360 177.584 -0.637 0.000 1.176 351 A CA 0.759 52.299 52.037 -0.829 0.000 0.632 351 A CB -0.632 17.249 19.000 -1.864 0.000 0.819 351 A HN 0.549 nan 8.150 nan 0.000 0.445 352 L N -0.782 120.200 121.223 -0.402 0.000 2.083 352 L HA -0.189 4.152 4.340 0.001 0.000 0.209 352 L C 3.009 179.920 176.870 0.069 0.000 1.083 352 L CA 1.084 55.907 54.840 -0.029 0.000 0.752 352 L CB -0.362 41.737 42.059 0.067 0.000 0.899 352 L HN 0.466 nan 8.230 nan 0.000 0.433 353 A N -1.150 121.672 122.820 0.003 0.000 1.968 353 A HA -0.144 4.177 4.320 0.001 0.000 0.217 353 A C 2.260 179.871 177.584 0.044 0.000 1.169 353 A CA 1.881 53.939 52.037 0.034 0.000 0.638 353 A CB -0.604 18.399 19.000 0.005 0.000 0.812 353 A HN 0.332 nan 8.150 nan 0.000 0.446 354 T N -1.335 113.226 114.554 0.012 0.000 2.904 354 T HA 0.017 4.368 4.350 0.001 0.000 0.267 354 T C 0.901 175.663 174.700 0.103 0.000 1.059 354 T CA 0.682 62.800 62.100 0.030 0.000 1.137 354 T CB -0.338 68.519 68.868 -0.019 0.000 0.879 354 T HN 0.463 nan 8.240 nan 0.000 0.467 355 Y N 0.000 120.335 120.300 0.058 0.000 2.660 355 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 355 Y CA 0.000 58.185 58.100 0.141 0.000 1.940 355 Y CB 0.000 38.603 38.460 0.238 0.000 1.050 355 Y HN 0.000 nan 8.280 nan 0.000 0.758