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 2r0k_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.300 176.300 0.000 0.000 2.045 1 D CA 0.000 54.001 54.000 0.001 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 I N 1.176 121.745 120.570 -0.001 0.000 2.710 2 I HA 0.075 4.246 4.170 0.002 0.000 0.286 2 I C 0.618 176.718 176.117 -0.028 0.000 1.181 2 I CA 0.533 61.826 61.300 -0.012 0.000 1.430 2 I CB 0.657 38.648 38.000 -0.016 0.000 1.367 2 I HN 0.044 nan 8.210 nan 0.000 0.577 3 Q N 6.298 126.086 119.800 -0.020 0.000 2.306 3 Q HA 0.517 4.858 4.340 0.002 0.000 0.265 3 Q C -1.100 174.887 176.000 -0.022 0.000 1.022 3 Q CA -0.536 55.258 55.803 -0.015 0.000 0.853 3 Q CB 1.705 30.446 28.738 0.005 0.000 1.327 3 Q HN 0.372 nan 8.270 nan 0.000 0.449 4 M N 2.982 122.569 119.600 -0.020 0.000 2.023 4 M HA 0.334 4.816 4.480 0.002 0.000 0.325 4 M C -0.857 175.453 176.300 0.016 0.000 0.963 4 M CA -0.435 54.848 55.300 -0.029 0.000 0.928 4 M CB 0.429 32.977 32.600 -0.087 0.000 1.429 4 M HN 0.468 nan 8.290 nan 0.000 0.404 5 T N 2.173 116.747 114.554 0.033 0.000 2.817 5 T HA 0.447 4.799 4.350 0.002 0.000 0.293 5 T C 0.019 174.762 174.700 0.072 0.000 0.964 5 T CA -0.437 61.693 62.100 0.050 0.000 1.085 5 T CB 1.544 70.440 68.868 0.048 0.000 0.921 5 T HN 0.541 nan 8.240 nan 0.000 0.502 6 Q N 1.415 121.262 119.800 0.078 0.000 2.312 6 Q HA 0.608 4.950 4.340 0.002 0.000 0.263 6 Q C -1.139 174.917 176.000 0.093 0.000 0.995 6 Q CA -0.498 55.372 55.803 0.112 0.000 0.853 6 Q CB 1.300 30.108 28.738 0.116 0.000 1.300 6 Q HN 0.686 nan 8.270 nan 0.000 0.448 7 S N 3.916 119.679 115.700 0.105 0.000 2.575 7 S HA 0.576 5.047 4.470 0.002 0.000 0.278 7 S C -2.648 171.994 174.600 0.070 0.000 1.139 7 S CA -0.970 57.275 58.200 0.076 0.000 0.954 7 S CB 1.716 64.952 63.200 0.060 0.000 1.054 7 S HN 0.534 nan 8.310 nan 0.000 0.483 8 P HA 0.413 nan 4.420 nan 0.000 0.278 8 P C 0.303 177.635 177.300 0.053 0.000 1.266 8 P CA -0.457 62.672 63.100 0.049 0.000 0.807 8 P CB 0.904 32.630 31.700 0.042 0.000 1.094 9 S N -0.408 115.319 115.700 0.046 0.000 2.345 9 S HA -0.007 4.465 4.470 0.002 0.000 0.220 9 S C 1.112 175.739 174.600 0.046 0.000 1.031 9 S CA 1.305 59.529 58.200 0.039 0.000 0.996 9 S CB -0.352 62.869 63.200 0.035 0.000 0.882 9 S HN 0.821 nan 8.310 nan 0.000 0.445 10 S N 0.186 115.920 115.700 0.058 0.000 2.588 10 S HA 0.772 5.243 4.470 0.002 0.000 0.275 10 S C -1.236 173.411 174.600 0.079 0.000 1.130 10 S CA -1.063 57.184 58.200 0.080 0.000 0.855 10 S CB 1.857 65.111 63.200 0.090 0.000 1.116 10 S HN 0.285 nan 8.310 nan 0.000 0.472 11 L N -1.585 119.698 121.223 0.100 0.000 2.568 11 L HA 0.940 5.282 4.340 0.002 0.000 0.257 11 L C -0.768 176.177 176.870 0.126 0.000 1.024 11 L CA -0.735 54.160 54.840 0.091 0.000 0.854 11 L CB 1.513 43.611 42.059 0.065 0.000 1.460 11 L HN 0.600 nan 8.230 nan 0.000 0.409 12 S N 0.116 115.886 115.700 0.117 0.000 2.502 12 S HA 0.978 5.449 4.470 0.002 0.000 0.304 12 S C -0.711 173.953 174.600 0.108 0.000 1.097 12 S CA -0.062 58.227 58.200 0.150 0.000 1.045 12 S CB 1.622 64.934 63.200 0.187 0.000 1.019 12 S HN 1.131 nan 8.310 nan 0.000 0.481 13 A N 2.124 125.002 122.820 0.097 0.000 2.574 13 A HA 0.802 5.123 4.320 0.002 0.000 0.297 13 A C -0.347 177.255 177.584 0.030 0.000 1.062 13 A CA -0.821 51.248 52.037 0.052 0.000 0.686 13 A CB 1.219 20.235 19.000 0.027 0.000 1.285 13 A HN 0.808 nan 8.150 nan 0.000 0.403 14 S N 0.123 115.826 115.700 0.004 0.000 2.713 14 S HA 0.664 5.136 4.470 0.002 0.000 0.283 14 S C 0.165 174.747 174.600 -0.030 0.000 1.161 14 S CA -0.693 57.491 58.200 -0.027 0.000 0.999 14 S CB 1.092 64.271 63.200 -0.036 0.000 1.039 14 S HN 1.160 nan 8.310 nan 0.000 0.548 15 V N 1.931 121.820 119.914 -0.043 0.000 2.644 15 V HA 0.385 4.506 4.120 0.002 0.000 0.305 15 V C 1.694 177.767 176.094 -0.036 0.000 1.053 15 V CA 1.712 63.989 62.300 -0.038 0.000 1.186 15 V CB -0.371 31.427 31.823 -0.042 0.000 0.895 15 V HN 1.471 nan 8.190 nan 0.000 0.490 16 G N 3.871 112.648 108.800 -0.039 0.000 2.284 16 G HA2 -0.217 3.744 3.960 0.002 0.000 0.230 16 G HA3 -0.217 3.744 3.960 0.002 0.000 0.230 16 G C -0.026 174.848 174.900 -0.043 0.000 1.021 16 G CA 0.150 45.226 45.100 -0.040 0.000 0.619 16 G HN 0.723 nan 8.290 nan 0.000 0.510 17 D N 0.379 120.755 120.400 -0.040 0.000 2.378 17 D HA 0.482 5.123 4.640 0.002 0.000 0.238 17 D C 0.807 177.071 176.300 -0.060 0.000 1.180 17 D CA 0.213 54.188 54.000 -0.040 0.000 0.895 17 D CB 0.427 41.211 40.800 -0.027 0.000 1.192 17 D HN 0.442 nan 8.370 nan 0.000 0.438 18 R N 1.235 121.699 120.500 -0.060 0.000 2.338 18 R HA 0.546 4.887 4.340 0.002 0.000 0.317 18 R C -1.726 174.526 176.300 -0.081 0.000 0.968 18 R CA -0.626 55.425 56.100 -0.081 0.000 0.849 18 R CB 0.849 31.107 30.300 -0.070 0.000 1.128 18 R HN 0.227 nan 8.270 nan 0.000 0.448 19 V N 3.040 122.887 119.914 -0.111 0.000 2.680 19 V HA 0.452 4.573 4.120 0.002 0.000 0.309 19 V C -0.473 175.536 176.094 -0.141 0.000 1.052 19 V CA -0.607 61.626 62.300 -0.111 0.000 0.908 19 V CB 2.376 34.129 31.823 -0.118 0.000 1.001 19 V HN 0.837 nan 8.190 nan 0.000 0.431 20 T N 5.491 119.975 114.554 -0.117 0.000 2.847 20 T HA 0.615 4.966 4.350 0.002 0.000 0.291 20 T C -0.368 174.261 174.700 -0.119 0.000 0.998 20 T CA -0.128 61.892 62.100 -0.132 0.000 0.967 20 T CB 0.759 69.573 68.868 -0.091 0.000 0.954 20 T HN 0.352 nan 8.240 nan 0.000 0.441 21 I N 2.423 122.879 120.570 -0.189 0.000 2.783 21 I HA 0.595 4.766 4.170 0.002 0.000 0.312 21 I C 0.328 176.411 176.117 -0.056 0.000 0.988 21 I CA -0.643 60.582 61.300 -0.125 0.000 1.182 21 I CB 1.797 39.684 38.000 -0.189 0.000 1.368 21 I HN 0.524 nan 8.210 nan 0.000 0.511 22 T N 1.808 116.441 114.554 0.132 0.000 2.900 22 T HA 0.461 4.812 4.350 0.002 0.000 0.303 22 T C -1.230 173.694 174.700 0.374 0.000 1.142 22 T CA -0.470 61.777 62.100 0.244 0.000 1.007 22 T CB 1.716 70.667 68.868 0.137 0.000 1.156 22 T HN 0.526 nan 8.240 nan 0.000 0.490 23 c N 1.606 120.447 118.600 0.401 0.000 2.698 23 c HA 0.741 5.312 4.570 0.002 0.000 0.309 23 c C -0.251 173.975 174.090 0.228 0.000 1.186 23 c CA -0.818 55.663 56.329 0.253 0.000 1.474 23 c CB 1.658 44.224 42.510 0.094 0.000 2.020 23 c HN 0.880 nan 8.230 nan 0.000 0.474 24 R N 2.077 122.662 120.500 0.141 0.000 2.360 24 R HA 0.658 4.999 4.340 0.002 0.000 0.318 24 R C -0.488 175.864 176.300 0.086 0.000 0.950 24 R CA -0.075 56.101 56.100 0.126 0.000 0.837 24 R CB 1.348 31.698 30.300 0.083 0.000 1.165 24 R HN 0.919 nan 8.270 nan 0.000 0.458 25 A N 2.178 125.065 122.820 0.112 0.000 2.327 25 A HA 0.190 4.511 4.320 0.002 0.000 0.283 25 A C 1.011 178.611 177.584 0.027 0.000 1.127 25 A CA -0.280 51.785 52.037 0.048 0.000 0.810 25 A CB 0.945 19.985 19.000 0.067 0.000 1.066 25 A HN 0.885 nan 8.150 nan 0.000 0.492 26 S N 1.031 116.733 115.700 0.004 0.000 2.607 26 S HA 0.118 4.589 4.470 0.002 0.000 0.224 26 S C 0.449 175.043 174.600 -0.010 0.000 0.969 26 S CA 0.735 58.936 58.200 0.001 0.000 0.927 26 S CB -0.205 62.997 63.200 0.002 0.000 0.772 26 S HN 0.823 nan 8.310 nan 0.000 0.533 27 Q N 0.116 119.900 119.800 -0.027 0.000 2.479 27 Q HA 0.184 4.526 4.340 0.002 0.000 0.276 27 Q C -2.081 173.845 176.000 -0.123 0.000 0.989 27 Q CA -0.748 55.022 55.803 -0.055 0.000 0.864 27 Q CB 1.366 30.081 28.738 -0.038 0.000 1.444 27 Q HN 0.198 nan 8.270 nan 0.000 0.388 28 D N 1.468 121.766 120.400 -0.170 0.000 2.586 28 D HA 0.027 4.668 4.640 0.002 0.000 0.234 28 D C 0.209 176.111 176.300 -0.663 0.000 1.132 28 D CA 0.706 54.533 54.000 -0.288 0.000 0.860 28 D CB 0.859 41.513 40.800 -0.243 0.000 1.159 28 D HN 0.358 nan 8.370 nan 0.000 0.490 29 V N 1.325 120.934 119.914 -0.509 0.000 2.991 29 V HA 0.230 4.351 4.120 0.002 0.000 0.355 29 V C 1.074 177.046 176.094 -0.202 0.000 1.384 29 V CA 0.141 62.088 62.300 -0.588 0.000 1.171 29 V CB -0.442 31.269 31.823 -0.186 0.000 1.190 29 V HN 0.663 nan 8.190 nan 0.000 0.540 30 S N 2.722 118.305 115.700 -0.195 0.000 4.041 30 S HA -0.362 4.109 4.470 0.002 0.000 0.549 30 S C 1.336 176.017 174.600 0.134 0.000 1.977 30 S CA 3.280 61.515 58.200 0.059 0.000 4.160 30 S CB -1.379 61.953 63.200 0.220 0.000 0.741 30 S HN 2.013 nan 8.310 nan 0.000 0.622 31 T N -0.631 114.006 114.554 0.138 0.000 3.243 31 T HA 0.718 5.069 4.350 0.002 0.000 0.264 31 T C 0.107 174.862 174.700 0.091 0.000 1.000 31 T CA 0.605 62.798 62.100 0.156 0.000 0.901 31 T CB 0.306 69.197 68.868 0.038 0.000 1.083 31 T HN 1.230 nan 8.240 nan 0.000 0.559 32 A N 1.340 124.208 122.820 0.080 0.000 3.077 32 A HA 0.613 4.934 4.320 0.002 0.000 0.255 32 A C 0.104 177.581 177.584 -0.179 0.000 1.728 32 A CA -0.343 51.698 52.037 0.008 0.000 1.383 32 A CB -0.693 18.372 19.000 0.109 0.000 1.097 32 A HN 0.474 nan 8.150 nan 0.000 0.634 33 V N -0.171 119.574 119.914 -0.282 0.000 2.914 33 V HA 0.852 4.974 4.120 0.002 0.000 0.314 33 V C 0.036 175.879 176.094 -0.419 0.000 1.084 33 V CA -0.148 61.830 62.300 -0.536 0.000 0.963 33 V CB 2.081 33.208 31.823 -1.160 0.000 1.025 33 V HN 0.837 nan 8.190 nan 0.000 0.432 34 A N 2.343 124.816 122.820 -0.578 0.000 2.486 34 A HA 0.822 5.143 4.320 0.002 0.000 0.300 34 A C -2.026 175.074 177.584 -0.807 0.000 1.048 34 A CA -0.501 51.204 52.037 -0.554 0.000 0.696 34 A CB 1.182 19.879 19.000 -0.504 0.000 1.278 34 A HN 0.772 nan 8.150 nan 0.000 0.405 35 W N 1.047 122.081 121.300 -0.443 0.000 2.475 35 W HA 0.662 5.322 4.660 0.000 0.000 0.317 35 W C -1.165 175.120 176.519 -0.391 0.000 1.046 35 W CA -0.009 57.173 57.345 -0.271 0.000 1.215 35 W CB 1.548 30.966 29.460 -0.070 0.000 1.335 35 W HN 0.602 nan 8.180 nan 0.000 0.471 36 Y N 1.554 122.085 120.300 0.385 0.000 2.409 36 Y HA 0.317 4.867 4.550 0.001 0.000 0.343 36 Y C 0.122 176.137 175.900 0.193 0.000 0.973 36 Y CA -1.458 56.772 58.100 0.215 0.000 1.064 36 Y CB 1.769 40.303 38.460 0.124 0.000 1.207 36 Y HN 0.293 nan 8.280 nan 0.000 0.452 37 Q N 3.006 122.908 119.800 0.170 0.000 2.257 37 Q HA 0.328 4.669 4.340 0.002 0.000 0.255 37 Q C -1.231 174.698 176.000 -0.118 0.000 0.920 37 Q CA -0.634 55.078 55.803 -0.152 0.000 0.927 37 Q CB 1.298 29.931 28.738 -0.175 0.000 1.229 37 Q HN 0.725 nan 8.270 nan 0.000 0.433 38 Q N 3.708 123.386 119.800 -0.203 0.000 2.290 38 Q HA 0.317 4.658 4.340 0.002 0.000 0.269 38 Q C -1.445 174.442 176.000 -0.188 0.000 1.016 38 Q CA -0.447 55.275 55.803 -0.136 0.000 0.754 38 Q CB 1.580 30.283 28.738 -0.058 0.000 1.247 38 Q HN 0.566 nan 8.270 nan 0.000 0.451 39 K N 3.127 123.434 120.400 -0.154 0.000 2.095 39 K HA 0.486 4.807 4.320 0.002 0.000 0.252 39 K C -2.479 174.062 176.600 -0.100 0.000 0.977 39 K CA -1.934 54.263 56.287 -0.151 0.000 0.900 39 K CB 0.908 33.353 32.500 -0.093 0.000 1.060 39 K HN 0.352 nan 8.250 nan 0.000 0.449 40 P HA -0.057 nan 4.420 nan 0.000 0.261 40 P C 0.276 177.564 177.300 -0.021 0.000 1.183 40 P CA 0.792 63.874 63.100 -0.030 0.000 0.761 40 P CB 0.221 31.934 31.700 0.021 0.000 0.785 41 G N 1.893 110.677 108.800 -0.027 0.000 2.258 41 G HA2 -0.252 3.709 3.960 0.002 0.000 0.274 41 G HA3 -0.252 3.709 3.960 0.002 0.000 0.274 41 G C 0.016 174.893 174.900 -0.038 0.000 1.021 41 G CA 0.172 45.254 45.100 -0.029 0.000 0.798 41 G HN 0.481 nan 8.290 nan 0.000 0.507 42 K N -0.435 119.934 120.400 -0.051 0.000 2.385 42 K HA 0.782 5.103 4.320 0.002 0.000 0.248 42 K C 0.379 176.930 176.600 -0.082 0.000 0.955 42 K CA -0.195 56.059 56.287 -0.055 0.000 0.816 42 K CB 1.938 34.411 32.500 -0.045 0.000 1.250 42 K HN 0.571 nan 8.250 nan 0.000 0.434 43 A N 2.777 125.547 122.820 -0.083 0.000 2.445 43 A HA 0.383 4.705 4.320 0.002 0.000 0.242 43 A C -2.111 175.393 177.584 -0.134 0.000 1.075 43 A CA -0.884 51.084 52.037 -0.116 0.000 0.777 43 A CB -0.644 18.297 19.000 -0.098 0.000 1.013 43 A HN 0.337 nan 8.150 nan 0.000 0.493 44 P HA 0.156 nan 4.420 nan 0.000 0.265 44 P C -0.580 176.653 177.300 -0.112 0.000 1.193 44 P CA 0.241 63.214 63.100 -0.212 0.000 0.765 44 P CB 0.406 31.843 31.700 -0.437 0.000 0.823 45 K N 3.484 123.888 120.400 0.007 0.000 2.345 45 K HA 0.401 4.722 4.320 0.002 0.000 0.255 45 K C -1.020 175.698 176.600 0.197 0.000 0.934 45 K CA -1.036 55.296 56.287 0.075 0.000 0.801 45 K CB 0.992 33.515 32.500 0.039 0.000 1.137 45 K HN 0.256 nan 8.250 nan 0.000 0.424 46 L N 6.186 127.523 121.223 0.190 0.000 2.360 46 L HA 0.170 4.512 4.340 0.002 0.000 0.276 46 L C 0.039 176.945 176.870 0.061 0.000 1.121 46 L CA 0.391 55.301 54.840 0.117 0.000 0.845 46 L CB 0.507 42.459 42.059 -0.179 0.000 1.143 46 L HN 0.844 nan 8.230 nan 0.000 0.452 47 L N 5.131 126.369 121.223 0.026 0.000 2.547 47 L HA 0.364 4.705 4.340 0.002 0.000 0.218 47 L C -0.111 176.845 176.870 0.142 0.000 1.048 47 L CA -0.148 54.709 54.840 0.029 0.000 0.859 47 L CB 0.103 42.058 42.059 -0.173 0.000 1.128 47 L HN 0.401 nan 8.230 nan 0.000 0.483 48 I N 0.669 121.314 120.570 0.125 0.000 2.534 48 I HA 0.320 4.491 4.170 0.002 0.000 0.288 48 I C -0.973 175.236 176.117 0.155 0.000 1.077 48 I CA -0.712 60.712 61.300 0.206 0.000 1.051 48 I CB 1.804 39.989 38.000 0.308 0.000 1.234 48 I HN 0.020 nan 8.210 nan 0.000 0.425 49 Y N 2.086 122.411 120.300 0.042 0.000 2.630 49 Y HA 0.594 5.146 4.550 0.002 0.000 0.337 49 Y C 0.820 176.741 175.900 0.035 0.000 1.051 49 Y CA -1.995 56.110 58.100 0.010 0.000 1.121 49 Y CB 0.588 39.074 38.460 0.043 0.000 1.299 49 Y HN 0.518 nan 8.280 nan 0.000 0.498 50 S N 0.602 116.308 115.700 0.010 0.000 3.294 50 S HA -0.117 4.354 4.470 0.002 0.000 0.361 50 S C 1.185 175.570 174.600 -0.359 0.000 0.935 50 S CA 1.421 59.523 58.200 -0.165 0.000 1.263 50 S CB -1.884 61.239 63.200 -0.127 0.000 0.891 50 S HN 2.040 nan 8.310 nan 0.000 0.487 51 A N -0.641 122.095 122.820 -0.141 0.000 4.021 51 A HA -0.370 3.951 4.320 0.002 0.000 0.245 51 A C 1.654 179.208 177.584 -0.049 0.000 0.552 51 A CA 2.657 54.708 52.037 0.022 0.000 1.122 51 A CB -2.191 16.939 19.000 0.217 0.000 1.249 51 A HN 2.105 nan 8.150 nan 0.000 0.655 52 S N -2.477 112.990 115.700 -0.389 0.000 3.009 52 S HA 0.650 5.121 4.470 0.002 0.000 0.254 52 S C -0.331 174.090 174.600 -0.297 0.000 1.004 52 S CA -0.105 57.887 58.200 -0.345 0.000 1.119 52 S CB 0.042 63.017 63.200 -0.376 0.000 1.075 52 S HN 0.694 nan 8.310 nan 0.000 0.618 53 F N 1.827 121.647 119.950 -0.216 0.000 2.467 53 F HA 0.545 5.073 4.527 0.001 0.000 0.336 53 F C 0.081 175.834 175.800 -0.078 0.000 1.123 53 F CA -2.067 55.738 58.000 -0.324 0.000 0.964 53 F CB 1.282 39.722 39.000 -0.933 0.000 1.136 53 F HN 0.080 nan 8.300 nan 0.000 0.447 54 L N 4.211 125.609 121.223 0.292 0.000 2.410 54 L HA 0.081 4.422 4.340 0.002 0.000 0.273 54 L C 0.031 177.187 176.870 0.477 0.000 1.144 54 L CA -0.253 54.781 54.840 0.324 0.000 0.863 54 L CB 0.476 42.675 42.059 0.234 0.000 1.140 54 L HN 0.544 nan 8.230 nan 0.000 0.463 55 Y N 2.600 123.089 120.300 0.315 0.000 2.220 55 Y HA 0.010 4.560 4.550 -0.000 0.000 0.347 55 Y C 0.728 176.719 175.900 0.151 0.000 1.311 55 Y CA -0.992 57.259 58.100 0.252 0.000 1.593 55 Y CB 0.776 39.333 38.460 0.161 0.000 1.419 55 Y HN 0.500 nan 8.280 nan 0.000 0.614 56 S N 1.507 116.891 115.700 -0.527 0.000 2.429 56 S HA 0.367 4.838 4.470 0.002 0.000 0.292 56 S C 0.397 174.870 174.600 -0.211 0.000 1.183 56 S CA 0.233 58.199 58.200 -0.390 0.000 1.088 56 S CB -0.534 62.317 63.200 -0.582 0.000 1.018 56 S HN 1.202 nan 8.310 nan 0.000 0.511 57 G N 1.837 110.609 108.800 -0.046 0.000 2.326 57 G HA2 -0.176 3.785 3.960 0.002 0.000 0.286 57 G HA3 -0.176 3.785 3.960 0.002 0.000 0.286 57 G C -0.262 174.685 174.900 0.078 0.000 1.096 57 G CA 0.094 45.203 45.100 0.014 0.000 1.003 57 G HN 1.042 nan 8.290 nan 0.000 0.503 58 V N 0.413 120.405 119.914 0.130 0.000 2.487 58 V HA 0.759 4.881 4.120 0.002 0.000 0.298 58 V C -1.911 174.331 176.094 0.247 0.000 1.028 58 V CA -2.280 60.125 62.300 0.175 0.000 0.860 58 V CB 1.631 33.543 31.823 0.148 0.000 0.991 58 V HN 0.173 nan 8.190 nan 0.000 0.427 59 P HA -0.087 nan 4.420 nan 0.000 0.255 59 P C 1.189 178.663 177.300 0.290 0.000 1.132 59 P CA 1.241 64.528 63.100 0.310 0.000 0.766 59 P CB 0.270 32.211 31.700 0.403 0.000 0.715 60 S N 4.187 119.979 115.700 0.154 0.000 2.444 60 S HA -0.304 4.167 4.470 0.002 0.000 0.244 60 S C 1.386 176.018 174.600 0.052 0.000 1.025 60 S CA 1.472 59.734 58.200 0.104 0.000 0.995 60 S CB -0.749 62.486 63.200 0.060 0.000 0.781 60 S HN 0.642 nan 8.310 nan 0.000 0.496 61 R N -0.039 120.444 120.500 -0.027 0.000 2.339 61 R HA 0.234 4.576 4.340 0.002 0.000 0.199 61 R C -0.417 175.685 176.300 -0.330 0.000 1.018 61 R CA 0.223 56.209 56.100 -0.190 0.000 1.036 61 R CB -0.504 29.631 30.300 -0.276 0.000 0.899 61 R HN 0.382 nan 8.270 nan 0.000 0.473 62 F N 1.208 121.155 119.950 -0.005 0.000 2.432 62 F HA 0.476 5.003 4.527 -0.000 0.000 0.329 62 F C 0.437 176.219 175.800 -0.028 0.000 1.076 62 F CA -0.341 57.640 58.000 -0.030 0.000 1.018 62 F CB 1.883 40.894 39.000 0.019 0.000 1.201 62 F HN 0.082 nan 8.300 nan 0.000 0.489 63 S N -0.123 115.654 115.700 0.130 0.000 2.611 63 S HA 0.768 5.239 4.470 0.002 0.000 0.270 63 S C -0.999 173.581 174.600 -0.034 0.000 1.131 63 S CA -0.925 57.308 58.200 0.055 0.000 0.826 63 S CB 1.233 64.449 63.200 0.028 0.000 1.095 63 S HN 1.043 nan 8.310 nan 0.000 0.461 64 G N 0.171 108.969 108.800 -0.002 0.000 2.701 64 G HA2 0.659 4.620 3.960 0.002 0.000 0.300 64 G HA3 0.659 4.620 3.960 0.002 0.000 0.300 64 G C -0.981 173.944 174.900 0.042 0.000 1.410 64 G CA -0.549 44.559 45.100 0.014 0.000 1.014 64 G HN 0.749 nan 8.290 nan 0.000 0.509 65 S N -1.060 114.673 115.700 0.054 0.000 2.786 65 S HA 0.978 5.449 4.470 0.002 0.000 0.307 65 S C 0.376 174.981 174.600 0.008 0.000 1.121 65 S CA 0.273 58.478 58.200 0.008 0.000 0.975 65 S CB 1.603 64.784 63.200 -0.031 0.000 1.220 65 S HN 2.212 nan 8.310 nan 0.000 0.550 66 G N 0.302 109.004 108.800 -0.164 0.000 2.629 66 G HA2 0.262 4.223 3.960 0.002 0.000 0.686 66 G HA3 0.262 4.223 3.960 0.002 0.000 0.686 66 G C -0.735 173.745 174.900 -0.701 0.000 1.232 66 G CA -0.230 44.573 45.100 -0.496 0.000 0.803 66 G HN 1.013 nan 8.290 nan 0.000 0.638 67 S N 0.168 115.349 115.700 -0.865 0.000 2.584 67 S HA 0.717 5.188 4.470 0.002 0.000 0.282 67 S C 0.924 175.291 174.600 -0.388 0.000 1.138 67 S CA 1.386 59.275 58.200 -0.519 0.000 0.987 67 S CB 0.615 63.682 63.200 -0.222 0.000 1.137 67 S HN 2.929 nan 8.310 nan 0.000 0.457 68 G N 3.388 112.081 108.800 -0.178 0.000 2.956 68 G HA2 -0.246 3.716 3.960 0.002 0.000 0.210 68 G HA3 -0.246 3.716 3.960 0.002 0.000 0.210 68 G C 0.836 175.740 174.900 0.006 0.000 1.316 68 G CA 1.077 46.130 45.100 -0.078 0.000 0.819 68 G HN 1.515 nan 8.290 nan 0.000 0.544 69 T N -0.605 113.917 114.554 -0.053 0.000 3.100 69 T HA 0.283 4.635 4.350 0.002 0.000 0.255 69 T C -0.849 173.901 174.700 0.084 0.000 0.893 69 T CA 1.177 63.308 62.100 0.051 0.000 0.882 69 T CB 0.436 69.300 68.868 -0.008 0.000 1.266 69 T HN 0.363 nan 8.240 nan 0.000 0.528 70 D N 0.428 120.746 120.400 -0.137 0.000 2.649 70 D HA 0.532 5.174 4.640 0.002 0.000 0.249 70 D C -1.566 174.550 176.300 -0.307 0.000 1.112 70 D CA -0.176 53.786 54.000 -0.063 0.000 0.850 70 D CB 1.844 42.608 40.800 -0.059 0.000 1.399 70 D HN 0.211 nan 8.370 nan 0.000 0.503 71 F N 0.135 120.134 119.950 0.082 0.000 2.578 71 F HA 0.359 4.887 4.527 0.003 0.000 0.311 71 F C 0.364 176.313 175.800 0.248 0.000 1.094 71 F CA -0.464 57.632 58.000 0.160 0.000 0.923 71 F CB 2.546 41.650 39.000 0.174 0.000 1.230 71 F HN -0.064 nan 8.300 nan 0.000 0.450 72 T N 3.282 118.057 114.554 0.369 0.000 2.876 72 T HA 0.642 4.994 4.350 0.002 0.000 0.289 72 T C -1.721 172.913 174.700 -0.111 0.000 1.014 72 T CA -0.498 61.681 62.100 0.132 0.000 0.986 72 T CB 1.762 70.640 68.868 0.016 0.000 1.021 72 T HN 0.436 nan 8.240 nan 0.000 0.458 73 L N 2.844 123.741 121.223 -0.544 0.000 2.341 73 L HA 0.750 5.091 4.340 0.002 0.000 0.278 73 L C -0.628 175.971 176.870 -0.451 0.000 1.005 73 L CA 0.072 54.399 54.840 -0.854 0.000 0.818 73 L CB 1.982 42.965 42.059 -1.795 0.000 1.259 73 L HN 0.618 nan 8.230 nan 0.000 0.418 74 T N 6.084 120.462 114.554 -0.294 0.000 2.824 74 T HA 0.644 4.996 4.350 0.002 0.000 0.282 74 T C -0.491 174.087 174.700 -0.204 0.000 0.993 74 T CA -0.164 61.812 62.100 -0.206 0.000 0.967 74 T CB 1.064 69.849 68.868 -0.139 0.000 0.960 74 T HN 0.428 nan 8.240 nan 0.000 0.441 75 I N 2.418 122.840 120.570 -0.247 0.000 2.389 75 I HA 0.285 4.456 4.170 0.002 0.000 0.288 75 I C 1.265 177.241 176.117 -0.235 0.000 0.999 75 I CA -0.702 60.398 61.300 -0.333 0.000 1.129 75 I CB 1.912 39.679 38.000 -0.389 0.000 1.288 75 I HN 0.730 nan 8.210 nan 0.000 0.444 76 S N 2.332 117.898 115.700 -0.223 0.000 2.458 76 S HA 0.013 4.484 4.470 0.002 0.000 0.223 76 S C 0.975 175.498 174.600 -0.128 0.000 1.019 76 S CA 0.187 58.300 58.200 -0.146 0.000 0.937 76 S CB 0.227 63.357 63.200 -0.116 0.000 0.788 76 S HN 0.598 nan 8.310 nan 0.000 0.511 77 S N 1.045 116.652 115.700 -0.155 0.000 2.317 77 S HA 0.403 4.874 4.470 0.002 0.000 0.144 77 S C -0.623 173.902 174.600 -0.125 0.000 1.660 77 S CA -0.747 57.384 58.200 -0.116 0.000 1.273 77 S CB -0.275 62.870 63.200 -0.092 0.000 1.330 77 S HN 0.381 nan 8.310 nan 0.000 0.395 78 L N 4.205 125.358 121.223 -0.118 0.000 2.737 78 L HA 0.167 4.509 4.340 0.002 0.000 0.275 78 L C 0.296 177.135 176.870 -0.051 0.000 1.179 78 L CA 1.286 56.069 54.840 -0.094 0.000 0.970 78 L CB 0.158 42.181 42.059 -0.060 0.000 1.268 78 L HN 0.569 nan 8.230 nan 0.000 0.485 79 Q N 6.442 126.222 119.800 -0.034 0.000 2.180 79 Q HA 0.361 4.703 4.340 0.002 0.000 0.241 79 Q C -1.636 174.383 176.000 0.033 0.000 0.970 79 Q CA -1.908 53.893 55.803 -0.003 0.000 0.919 79 Q CB 0.336 29.076 28.738 0.005 0.000 1.222 79 Q HN 0.350 nan 8.270 nan 0.000 0.482 80 P HA -0.223 nan 4.420 nan 0.000 0.213 80 P C 0.931 178.286 177.300 0.092 0.000 1.170 80 P CA 1.635 64.754 63.100 0.033 0.000 0.902 80 P CB 0.097 31.802 31.700 0.008 0.000 0.789 81 E N -0.431 119.826 120.200 0.095 0.000 2.455 81 E HA -0.207 4.144 4.350 0.002 0.000 0.202 81 E C 0.422 177.137 176.600 0.192 0.000 1.045 81 E CA 1.197 57.675 56.400 0.130 0.000 0.872 81 E CB -1.042 28.725 29.700 0.111 0.000 0.792 81 E HN 0.280 nan 8.360 nan 0.000 0.542 82 D N 0.221 120.748 120.400 0.212 0.000 2.340 82 D HA 0.054 4.695 4.640 0.002 0.000 0.220 82 D C -0.234 176.281 176.300 0.358 0.000 1.039 82 D CA -0.137 54.044 54.000 0.303 0.000 0.866 82 D CB -0.404 40.520 40.800 0.208 0.000 0.913 82 D HN 0.226 nan 8.370 nan 0.000 0.523 83 F N 1.546 121.584 119.950 0.146 0.000 2.502 83 F HA 0.387 4.913 4.527 -0.003 0.000 0.371 83 F C 0.085 175.941 175.800 0.093 0.000 1.083 83 F CA -0.184 57.889 58.000 0.122 0.000 1.174 83 F CB 0.185 39.209 39.000 0.041 0.000 1.096 83 F HN -0.057 nan 8.300 nan 0.000 0.545 84 A N 3.613 126.112 122.820 -0.534 0.000 2.452 84 A HA 0.491 4.812 4.320 0.002 0.000 0.294 84 A C -0.934 176.378 177.584 -0.453 0.000 1.010 84 A CA -0.893 50.762 52.037 -0.636 0.000 0.613 84 A CB 0.498 19.197 19.000 -0.502 0.000 1.363 84 A HN 0.535 nan 8.150 nan 0.000 0.463 85 T N 1.033 115.349 114.554 -0.395 0.000 2.845 85 T HA 0.607 4.959 4.350 0.002 0.000 0.288 85 T C -1.253 173.287 174.700 -0.267 0.000 0.980 85 T CA 0.477 62.452 62.100 -0.207 0.000 1.071 85 T CB 0.213 69.015 68.868 -0.110 0.000 0.941 85 T HN 0.355 nan 8.240 nan 0.000 0.487 86 Y N 1.591 121.896 120.300 0.008 0.000 2.328 86 Y HA 0.481 5.034 4.550 0.004 0.000 0.336 86 Y C -0.520 175.490 175.900 0.184 0.000 0.960 86 Y CA -0.988 57.216 58.100 0.174 0.000 1.134 86 Y CB 1.084 39.644 38.460 0.167 0.000 1.166 86 Y HN 0.604 nan 8.280 nan 0.000 0.464 87 Y N 2.197 122.754 120.300 0.428 0.000 2.409 87 Y HA 0.542 5.093 4.550 0.001 0.000 0.339 87 Y C 0.353 176.417 175.900 0.274 0.000 1.033 87 Y CA -1.107 57.201 58.100 0.346 0.000 1.094 87 Y CB 1.390 40.009 38.460 0.266 0.000 1.210 87 Y HN 0.748 nan 8.280 nan 0.000 0.456 88 c N 2.123 120.766 118.600 0.071 0.000 2.401 88 c HA 0.851 5.422 4.570 0.002 0.000 0.356 88 c C -0.604 173.362 174.090 -0.206 0.000 1.192 88 c CA -0.374 55.597 56.329 -0.597 0.000 2.028 88 c CB 1.445 43.170 42.510 -1.309 0.000 2.344 88 c HN 0.937 nan 8.230 nan 0.000 0.525 89 Q N 0.605 120.136 119.800 -0.449 0.000 2.590 89 Q HA 0.601 4.942 4.340 0.002 0.000 0.295 89 Q C -2.010 173.705 176.000 -0.474 0.000 0.973 89 Q CA -0.295 55.253 55.803 -0.426 0.000 0.768 89 Q CB 2.458 30.994 28.738 -0.337 0.000 1.479 89 Q HN 0.962 nan 8.270 nan 0.000 0.419 90 Q N -0.552 119.000 119.800 -0.413 0.000 2.345 90 Q HA 0.608 4.950 4.340 0.002 0.000 0.275 90 Q C -1.418 174.459 176.000 -0.206 0.000 1.063 90 Q CA -0.584 55.035 55.803 -0.306 0.000 0.819 90 Q CB 2.193 30.774 28.738 -0.261 0.000 1.356 90 Q HN 0.405 nan 8.270 nan 0.000 0.418 91 S N 0.887 116.519 115.700 -0.114 0.000 2.846 91 S HA 0.100 4.572 4.470 0.002 0.000 0.249 91 S C -0.043 174.561 174.600 0.007 0.000 1.028 91 S CA -0.347 57.816 58.200 -0.062 0.000 1.043 91 S CB -0.231 62.939 63.200 -0.050 0.000 0.990 91 S HN 0.635 nan 8.310 nan 0.000 0.564 92 Y N 3.552 123.798 120.300 -0.089 0.000 2.133 92 Y HA 0.010 4.561 4.550 0.002 0.000 0.287 92 Y C 0.796 176.670 175.900 -0.043 0.000 1.134 92 Y CA 1.397 59.465 58.100 -0.052 0.000 1.133 92 Y CB -0.016 38.418 38.460 -0.043 0.000 0.987 92 Y HN 0.158 nan 8.280 nan 0.000 0.502 93 T N -1.137 113.453 114.554 0.061 0.000 2.901 93 T HA 0.248 4.600 4.350 0.002 0.000 0.293 93 T C -0.695 173.990 174.700 -0.025 0.000 1.084 93 T CA -0.654 61.431 62.100 -0.024 0.000 1.008 93 T CB 1.603 70.498 68.868 0.045 0.000 1.170 93 T HN 0.045 nan 8.240 nan 0.000 0.509 94 T N 2.999 117.530 114.554 -0.038 0.000 2.913 94 T HA 0.388 4.740 4.350 0.002 0.000 0.297 94 T C -2.192 172.498 174.700 -0.018 0.000 1.029 94 T CA -1.389 60.692 62.100 -0.032 0.000 1.104 94 T CB -0.035 68.814 68.868 -0.032 0.000 0.964 94 T HN 0.361 nan 8.240 nan 0.000 0.532 95 P HA 0.363 nan 4.420 nan 0.000 0.274 95 P C -2.820 174.448 177.300 -0.052 0.000 1.237 95 P CA -1.655 61.428 63.100 -0.029 0.000 0.793 95 P CB -0.197 31.492 31.700 -0.018 0.000 0.977 96 P HA 0.237 nan 4.420 nan 0.000 0.282 96 P C -0.695 176.495 177.300 -0.184 0.000 1.249 96 P CA -0.012 62.997 63.100 -0.150 0.000 0.806 96 P CB 0.714 32.300 31.700 -0.189 0.000 0.984 97 T N -0.822 113.581 114.554 -0.251 0.000 2.903 97 T HA 0.680 5.032 4.350 0.002 0.000 0.299 97 T C -0.408 174.085 174.700 -0.346 0.000 1.093 97 T CA -0.492 61.486 62.100 -0.203 0.000 1.002 97 T CB 0.753 69.586 68.868 -0.059 0.000 1.127 97 T HN 0.073 nan 8.240 nan 0.000 0.488 98 F N 0.211 120.158 119.950 -0.004 0.000 2.461 98 F HA 0.735 5.264 4.527 0.003 0.000 0.332 98 F C 1.407 177.235 175.800 0.047 0.000 1.073 98 F CA -0.382 57.639 58.000 0.034 0.000 1.017 98 F CB 0.871 39.921 39.000 0.084 0.000 1.301 98 F HN 0.959 nan 8.300 nan 0.000 0.492 99 G N -0.360 108.632 108.800 0.320 0.000 2.543 99 G HA2 0.287 4.248 3.960 0.002 0.000 0.290 99 G HA3 0.287 4.248 3.960 0.002 0.000 0.290 99 G C 0.294 175.317 174.900 0.206 0.000 1.310 99 G CA -0.419 44.792 45.100 0.185 0.000 1.025 99 G HN 0.596 nan 8.290 nan 0.000 0.502 100 Q N -0.636 119.217 119.800 0.089 0.000 2.187 100 Q HA 0.276 4.617 4.340 0.002 0.000 0.199 100 Q C 0.904 176.827 176.000 -0.129 0.000 0.957 100 Q CA 1.274 57.105 55.803 0.048 0.000 0.857 100 Q CB -0.107 28.651 28.738 0.034 0.000 0.929 100 Q HN 1.658 nan 8.270 nan 0.000 0.453 101 G N -0.535 108.106 108.800 -0.266 0.000 2.371 101 G HA2 0.034 3.996 3.960 0.002 0.000 0.663 101 G HA3 0.034 3.996 3.960 0.002 0.000 0.663 101 G C -1.142 173.643 174.900 -0.191 0.000 1.311 101 G CA -0.375 44.376 45.100 -0.582 0.000 0.985 101 G HN 0.178 nan 8.290 nan 0.000 0.566 102 T N 0.895 115.371 114.554 -0.130 0.000 3.829 102 T HA 0.364 4.715 4.350 0.002 0.000 0.332 102 T C -0.436 174.321 174.700 0.095 0.000 0.845 102 T CA -0.763 61.357 62.100 0.033 0.000 1.010 102 T CB 1.066 69.998 68.868 0.106 0.000 1.051 102 T HN 0.648 nan 8.240 nan 0.000 0.465 103 K N 2.260 122.704 120.400 0.073 0.000 2.338 103 K HA 0.420 4.741 4.320 0.002 0.000 0.290 103 K C -0.165 176.544 176.600 0.182 0.000 1.069 103 K CA -0.366 55.983 56.287 0.104 0.000 0.941 103 K CB 0.659 33.224 32.500 0.109 0.000 1.023 103 K HN 0.300 nan 8.250 nan 0.000 0.477 104 V N 4.760 124.818 119.914 0.239 0.000 2.320 104 V HA 0.080 4.201 4.120 0.002 0.000 0.265 104 V C -0.068 176.260 176.094 0.390 0.000 1.048 104 V CA -0.544 61.915 62.300 0.265 0.000 0.865 104 V CB 0.393 32.372 31.823 0.261 0.000 1.043 104 V HN 0.695 nan 8.190 nan 0.000 0.474 105 E N 4.654 125.087 120.200 0.389 0.000 2.242 105 E HA 0.501 4.853 4.350 0.002 0.000 0.275 105 E C -0.582 176.163 176.600 0.243 0.000 1.002 105 E CA -0.779 55.891 56.400 0.451 0.000 0.841 105 E CB 1.617 31.557 29.700 0.399 0.000 1.109 105 E HN 0.390 nan 8.360 nan 0.000 0.394 106 I N 1.937 122.575 120.570 0.114 0.000 2.532 106 I HA 0.210 4.381 4.170 0.002 0.000 0.292 106 I C 0.209 176.252 176.117 -0.123 0.000 1.014 106 I CA -0.316 60.981 61.300 -0.005 0.000 1.340 106 I CB 0.661 38.625 38.000 -0.061 0.000 1.422 106 I HN 0.492 nan 8.210 nan 0.000 0.528 107 K N 5.757 126.068 120.400 -0.148 0.000 2.221 107 K HA 0.595 4.917 4.320 0.002 0.000 0.258 107 K C -0.518 175.871 176.600 -0.353 0.000 0.944 107 K CA -0.663 55.456 56.287 -0.279 0.000 0.823 107 K CB 2.001 34.501 32.500 0.000 0.000 1.113 107 K HN 0.797 nan 8.250 nan 0.000 0.431 108 R N 0.234 120.376 120.500 -0.596 0.000 2.950 108 R HA 0.412 4.753 4.340 0.002 0.000 0.253 108 R C -0.908 175.320 176.300 -0.121 0.000 1.168 108 R CA -0.870 55.037 56.100 -0.321 0.000 1.014 108 R CB 0.477 30.573 30.300 -0.341 0.000 1.228 108 R HN 0.561 nan 8.270 nan 0.000 0.487 109 T N -0.402 114.129 114.554 -0.038 0.000 2.871 109 T HA 0.127 4.478 4.350 0.002 0.000 0.296 109 T C 0.630 175.401 174.700 0.118 0.000 0.998 109 T CA -0.703 61.422 62.100 0.042 0.000 1.162 109 T CB 0.423 69.308 68.868 0.028 0.000 0.947 109 T HN 0.327 nan 8.240 nan 0.000 0.536 110 V N 3.246 123.269 119.914 0.182 0.000 2.557 110 V HA 0.388 4.509 4.120 0.002 0.000 0.301 110 V C 0.876 177.104 176.094 0.223 0.000 1.026 110 V CA 0.358 62.814 62.300 0.260 0.000 1.137 110 V CB -0.660 31.276 31.823 0.189 0.000 0.917 110 V HN 1.246 nan 8.190 nan 0.000 0.484 111 A N 4.860 127.854 122.820 0.291 0.000 2.365 111 A HA 0.887 5.209 4.320 0.002 0.000 0.318 111 A C -0.035 177.706 177.584 0.262 0.000 1.091 111 A CA -0.285 51.892 52.037 0.233 0.000 0.763 111 A CB 1.550 20.665 19.000 0.191 0.000 1.248 111 A HN 1.266 nan 8.150 nan 0.000 0.442 112 A N 3.198 126.125 122.820 0.178 0.000 2.310 112 A HA 0.755 5.077 4.320 0.002 0.000 0.299 112 A C -2.472 175.130 177.584 0.030 0.000 1.147 112 A CA -1.662 50.442 52.037 0.111 0.000 0.818 112 A CB -0.096 18.964 19.000 0.100 0.000 1.096 112 A HN 0.593 nan 8.150 nan 0.000 0.495 113 P HA 0.121 nan 4.420 nan 0.000 0.271 113 P C -0.491 176.799 177.300 -0.016 0.000 1.226 113 P CA 0.062 63.101 63.100 -0.102 0.000 0.765 113 P CB 0.672 32.084 31.700 -0.479 0.000 0.835 114 S N 2.391 118.155 115.700 0.108 0.000 2.429 114 S HA 0.183 4.655 4.470 0.002 0.000 0.292 114 S C 0.603 175.310 174.600 0.179 0.000 1.183 114 S CA -0.593 57.693 58.200 0.142 0.000 1.088 114 S CB -0.220 63.191 63.200 0.351 0.000 1.018 114 S HN 0.226 nan 8.310 nan 0.000 0.511 115 V N 4.665 124.519 119.914 -0.100 0.000 2.567 115 V HA 0.531 4.652 4.120 0.002 0.000 0.289 115 V C -0.378 175.514 176.094 -0.336 0.000 1.049 115 V CA -0.353 61.891 62.300 -0.092 0.000 0.969 115 V CB 0.343 32.072 31.823 -0.157 0.000 0.995 115 V HN 0.701 nan 8.190 nan 0.000 0.471 116 F N 3.834 123.723 119.950 -0.101 0.000 2.599 116 F HA 0.699 5.229 4.527 0.005 0.000 0.311 116 F C -0.313 175.322 175.800 -0.275 0.000 1.076 116 F CA -0.760 57.106 58.000 -0.223 0.000 0.937 116 F CB 1.980 40.839 39.000 -0.236 0.000 1.282 116 F HN 0.307 nan 8.300 nan 0.000 0.460 117 I N 2.222 122.625 120.570 -0.277 0.000 2.499 117 I HA 0.537 4.708 4.170 0.002 0.000 0.288 117 I C -1.870 173.994 176.117 -0.423 0.000 1.048 117 I CA -0.493 60.714 61.300 -0.155 0.000 1.062 117 I CB 1.144 39.205 38.000 0.103 0.000 1.238 117 I HN 0.423 nan 8.210 nan 0.000 0.426 118 F N 8.633 128.642 119.950 0.098 0.000 2.402 118 F HA 0.534 5.063 4.527 0.003 0.000 0.355 118 F C -2.096 173.607 175.800 -0.163 0.000 1.123 118 F CA -2.246 55.733 58.000 -0.036 0.000 1.021 118 F CB 1.061 40.062 39.000 0.001 0.000 1.160 118 F HN 0.247 nan 8.300 nan 0.000 0.451 119 P HA 0.136 nan 4.420 nan 0.000 0.271 119 P C -2.493 174.695 177.300 -0.186 0.000 1.218 119 P CA -1.223 61.540 63.100 -0.562 0.000 0.780 119 P CB 0.156 31.307 31.700 -0.915 0.000 0.901 120 P HA 0.022 nan 4.420 nan 0.000 0.270 120 P C -0.171 177.043 177.300 -0.143 0.000 1.223 120 P CA 0.026 63.005 63.100 -0.202 0.000 0.785 120 P CB 0.257 31.705 31.700 -0.419 0.000 0.923 121 S N 0.202 115.832 115.700 -0.116 0.000 2.537 121 S HA 0.128 4.599 4.470 0.002 0.000 0.275 121 S C 0.834 175.396 174.600 -0.064 0.000 1.272 121 S CA -0.610 57.546 58.200 -0.074 0.000 1.050 121 S CB 0.531 63.692 63.200 -0.064 0.000 0.961 121 S HN 0.328 nan 8.310 nan 0.000 0.496 122 D N 2.354 122.735 120.400 -0.031 0.000 2.154 122 D HA -0.218 4.423 4.640 0.002 0.000 0.190 122 D C 2.149 178.437 176.300 -0.020 0.000 1.003 122 D CA 2.040 56.033 54.000 -0.012 0.000 0.849 122 D CB -0.185 40.617 40.800 0.003 0.000 0.942 122 D HN 0.916 nan 8.370 nan 0.000 0.446 123 E N 1.036 121.221 120.200 -0.025 0.000 2.110 123 E HA -0.238 4.113 4.350 0.002 0.000 0.193 123 E C 2.012 178.590 176.600 -0.036 0.000 0.988 123 E CA 0.923 57.308 56.400 -0.026 0.000 0.804 123 E CB -0.663 29.022 29.700 -0.025 0.000 0.745 123 E HN 0.418 nan 8.360 nan 0.000 0.458 124 Q N 0.565 120.333 119.800 -0.052 0.000 2.124 124 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 124 Q C 2.439 178.401 176.000 -0.065 0.000 0.977 124 Q CA 0.935 56.699 55.803 -0.065 0.000 0.850 124 Q CB 0.004 28.688 28.738 -0.090 0.000 0.901 124 Q HN 0.339 nan 8.270 nan 0.000 0.429 125 L N 0.281 121.465 121.223 -0.065 0.000 2.291 125 L HA -0.125 4.216 4.340 0.002 0.000 0.214 125 L C 2.297 179.159 176.870 -0.013 0.000 1.120 125 L CA 0.827 55.641 54.840 -0.044 0.000 0.799 125 L CB -0.117 41.925 42.059 -0.029 0.000 0.925 125 L HN 0.057 nan 8.230 nan 0.000 0.446 126 K N -0.107 120.285 120.400 -0.013 0.000 2.097 126 K HA -0.086 4.236 4.320 0.002 0.000 0.205 126 K C 1.883 178.478 176.600 -0.007 0.000 1.050 126 K CA 1.562 57.846 56.287 -0.005 0.000 0.938 126 K CB -0.088 32.408 32.500 -0.006 0.000 0.718 126 K HN 0.348 nan 8.250 nan 0.000 0.442 127 S N 0.012 115.703 115.700 -0.016 0.000 2.710 127 S HA 0.139 4.610 4.470 0.002 0.000 0.224 127 S C 0.852 175.443 174.600 -0.016 0.000 0.948 127 S CA 0.049 58.239 58.200 -0.016 0.000 0.949 127 S CB 0.044 63.231 63.200 -0.022 0.000 0.778 127 S HN 0.371 nan 8.310 nan 0.000 0.498 128 G N 0.979 109.772 108.800 -0.011 0.000 2.372 128 G HA2 -0.163 3.798 3.960 0.002 0.000 0.297 128 G HA3 -0.163 3.798 3.960 0.002 0.000 0.297 128 G C -0.099 174.792 174.900 -0.016 0.000 1.005 128 G CA 0.295 45.393 45.100 -0.004 0.000 1.173 128 G HN 0.723 nan 8.290 nan 0.000 0.511 129 T N -0.992 113.537 114.554 -0.040 0.000 3.041 129 T HA 0.733 5.084 4.350 0.002 0.000 0.321 129 T C -0.250 174.373 174.700 -0.128 0.000 1.184 129 T CA 0.147 62.209 62.100 -0.064 0.000 1.050 129 T CB 2.059 70.891 68.868 -0.059 0.000 1.159 129 T HN 1.652 nan 8.240 nan 0.000 0.469 130 A N 1.750 124.464 122.820 -0.176 0.000 2.311 130 A HA 0.765 5.087 4.320 0.002 0.000 0.306 130 A C -0.180 177.233 177.584 -0.286 0.000 1.189 130 A CA -0.665 51.166 52.037 -0.343 0.000 0.791 130 A CB 1.081 19.708 19.000 -0.621 0.000 1.172 130 A HN 0.617 nan 8.150 nan 0.000 0.481 131 S N 1.585 117.135 115.700 -0.250 0.000 2.448 131 S HA 0.454 4.925 4.470 0.002 0.000 0.320 131 S C -0.137 174.366 174.600 -0.161 0.000 1.071 131 S CA -0.363 57.727 58.200 -0.183 0.000 1.113 131 S CB 0.732 63.863 63.200 -0.115 0.000 0.972 131 S HN 0.582 nan 8.310 nan 0.000 0.465 132 V N 5.008 124.815 119.914 -0.178 0.000 2.432 132 V HA 0.400 4.521 4.120 0.002 0.000 0.275 132 V C 0.009 176.173 176.094 0.116 0.000 1.043 132 V CA -0.594 61.689 62.300 -0.028 0.000 0.925 132 V CB 1.236 33.010 31.823 -0.081 0.000 0.985 132 V HN 0.591 nan 8.190 nan 0.000 0.466 133 V N 3.951 124.054 119.914 0.314 0.000 2.459 133 V HA 0.432 4.553 4.120 0.002 0.000 0.295 133 V C -0.140 176.290 176.094 0.561 0.000 1.029 133 V CA -0.473 62.071 62.300 0.407 0.000 0.874 133 V CB 1.638 33.671 31.823 0.351 0.000 0.985 133 V HN 0.995 nan 8.190 nan 0.000 0.438 134 c N 6.717 125.635 118.600 0.531 0.000 2.364 134 c HA 0.645 5.217 4.570 0.002 0.000 0.324 134 c C -0.429 173.817 174.090 0.260 0.000 1.234 134 c CA -0.552 55.968 56.329 0.318 0.000 1.417 134 c CB 0.257 42.785 42.510 0.029 0.000 2.101 134 c HN 0.974 nan 8.230 nan 0.000 0.466 135 L N 6.012 127.398 121.223 0.271 0.000 2.295 135 L HA 0.639 4.980 4.340 0.002 0.000 0.285 135 L C -1.313 175.675 176.870 0.197 0.000 1.035 135 L CA -0.604 54.399 54.840 0.270 0.000 0.806 135 L CB 1.377 43.660 42.059 0.374 0.000 1.214 135 L HN 0.619 nan 8.230 nan 0.000 0.426 136 L N 5.080 126.382 121.223 0.132 0.000 2.337 136 L HA 0.380 4.721 4.340 0.002 0.000 0.269 136 L C -0.338 176.659 176.870 0.212 0.000 1.018 136 L CA -0.067 54.786 54.840 0.020 0.000 0.876 136 L CB 0.949 42.836 42.059 -0.287 0.000 1.236 136 L HN 0.489 nan 8.230 nan 0.000 0.436 137 N N 2.571 121.435 118.700 0.275 0.000 2.421 137 N HA 0.368 5.110 4.740 0.002 0.000 0.285 137 N C -0.565 175.145 175.510 0.333 0.000 1.027 137 N CA -0.160 53.069 53.050 0.299 0.000 0.918 137 N CB 0.619 39.218 38.487 0.187 0.000 1.152 137 N HN 0.356 nan 8.380 nan 0.000 0.485 138 N N 1.868 120.743 118.700 0.290 0.000 2.621 138 N HA -0.199 4.542 4.740 0.002 0.000 0.269 138 N C -1.753 173.906 175.510 0.249 0.000 1.154 138 N CA 1.013 54.167 53.050 0.175 0.000 0.696 138 N CB -1.392 37.166 38.487 0.119 0.000 0.878 138 N HN 0.519 nan 8.380 nan 0.000 0.550 139 F N -0.819 119.171 119.950 0.067 0.000 2.601 139 F HA 0.745 5.274 4.527 0.004 0.000 0.309 139 F C -1.135 174.791 175.800 0.210 0.000 1.089 139 F CA -1.345 56.673 58.000 0.030 0.000 0.940 139 F CB 1.365 40.218 39.000 -0.245 0.000 1.273 139 F HN 0.070 nan 8.300 nan 0.000 0.450 140 Y N 4.355 124.767 120.300 0.187 0.000 2.421 140 Y HA 0.668 5.219 4.550 0.002 0.000 0.339 140 Y C -2.822 173.289 175.900 0.352 0.000 0.996 140 Y CA -2.159 56.056 58.100 0.191 0.000 1.046 140 Y CB 2.781 41.307 38.460 0.110 0.000 1.226 140 Y HN 0.548 nan 8.280 nan 0.000 0.445 141 P HA 0.227 nan 4.420 nan 0.000 0.312 141 P C 0.066 177.173 177.300 -0.321 0.000 1.308 141 P CA -0.117 62.463 63.100 -0.866 0.000 0.743 141 P CB 1.330 32.646 31.700 -0.641 0.000 1.364 142 R N -0.141 120.022 120.500 -0.563 0.000 2.062 142 R HA -0.030 4.311 4.340 0.002 0.000 0.226 142 R C 0.647 176.888 176.300 -0.098 0.000 1.125 142 R CA 0.767 56.464 56.100 -0.670 0.000 0.966 142 R CB -0.382 29.329 30.300 -0.981 0.000 0.861 142 R HN 0.527 nan 8.270 nan 0.000 0.433 143 E N 1.353 121.501 120.200 -0.085 0.000 2.465 143 E HA 0.194 4.546 4.350 0.002 0.000 0.260 143 E C -1.093 175.562 176.600 0.092 0.000 0.980 143 E CA 0.418 56.811 56.400 -0.012 0.000 0.927 143 E CB 1.010 30.672 29.700 -0.063 0.000 0.934 143 E HN 0.340 nan 8.360 nan 0.000 0.459 144 A N 3.311 126.172 122.820 0.068 0.000 2.594 144 A HA 0.495 4.816 4.320 0.002 0.000 0.296 144 A C -1.103 176.474 177.584 -0.012 0.000 1.061 144 A CA -0.999 51.068 52.037 0.051 0.000 0.689 144 A CB 1.422 20.400 19.000 -0.036 0.000 1.280 144 A HN 0.490 nan 8.150 nan 0.000 0.406 145 K N 1.279 121.657 120.400 -0.037 0.000 2.339 145 K HA 0.574 4.896 4.320 0.002 0.000 0.264 145 K C -1.181 175.366 176.600 -0.089 0.000 0.986 145 K CA -0.501 55.758 56.287 -0.047 0.000 0.866 145 K CB 1.908 34.383 32.500 -0.042 0.000 1.103 145 K HN 0.442 nan 8.250 nan 0.000 0.441 146 V N 3.739 123.598 119.914 -0.091 0.000 2.357 146 V HA 0.257 4.378 4.120 0.002 0.000 0.284 146 V C -0.267 175.734 176.094 -0.156 0.000 1.018 146 V CA -0.932 61.264 62.300 -0.173 0.000 0.841 146 V CB 1.116 32.825 31.823 -0.190 0.000 0.991 146 V HN 0.704 nan 8.190 nan 0.000 0.437 147 Q N 2.918 122.603 119.800 -0.193 0.000 2.266 147 Q HA 0.476 4.818 4.340 0.002 0.000 0.261 147 Q C -1.482 174.402 176.000 -0.193 0.000 0.985 147 Q CA -0.504 55.237 55.803 -0.102 0.000 0.873 147 Q CB 2.735 31.444 28.738 -0.048 0.000 1.306 147 Q HN 0.736 nan 8.270 nan 0.000 0.447 148 W N 1.960 123.267 121.300 0.011 0.000 2.376 148 W HA 0.366 5.026 4.660 0.001 0.000 0.312 148 W C -0.199 176.318 176.519 -0.004 0.000 1.060 148 W CA -0.486 56.873 57.345 0.022 0.000 1.221 148 W CB 1.259 30.746 29.460 0.045 0.000 1.281 148 W HN 0.199 nan 8.180 nan 0.000 0.456 149 K N 3.059 123.593 120.400 0.223 0.000 2.307 149 K HA 0.537 4.858 4.320 0.002 0.000 0.263 149 K C -1.095 175.525 176.600 0.034 0.000 0.973 149 K CA -0.896 55.440 56.287 0.081 0.000 0.846 149 K CB 2.127 34.627 32.500 -0.000 0.000 1.100 149 K HN 0.137 nan 8.250 nan 0.000 0.438 150 V N 3.884 123.748 119.914 -0.084 0.000 2.326 150 V HA 0.078 4.200 4.120 0.002 0.000 0.281 150 V C -0.217 175.679 176.094 -0.330 0.000 1.015 150 V CA -0.645 61.463 62.300 -0.321 0.000 0.823 150 V CB 0.921 32.492 31.823 -0.419 0.000 1.009 150 V HN 0.893 nan 8.190 nan 0.000 0.436 151 D N 4.908 125.122 120.400 -0.310 0.000 2.689 151 D HA -0.208 4.433 4.640 0.002 0.000 0.237 151 D C 1.026 177.254 176.300 -0.121 0.000 1.148 151 D CA 1.046 54.932 54.000 -0.190 0.000 0.656 151 D CB -0.591 40.127 40.800 -0.136 0.000 1.050 151 D HN 0.868 nan 8.370 nan 0.000 0.426 152 N N -2.866 115.770 118.700 -0.106 0.000 2.961 152 N HA -0.243 4.499 4.740 0.002 0.000 0.223 152 N C 0.367 175.843 175.510 -0.056 0.000 0.866 152 N CA 1.596 54.605 53.050 -0.068 0.000 1.030 152 N CB -1.271 37.183 38.487 -0.055 0.000 1.037 152 N HN 0.594 nan 8.380 nan 0.000 0.608 153 A N 1.700 124.477 122.820 -0.073 0.000 2.350 153 A HA 0.403 4.724 4.320 0.002 0.000 0.293 153 A C 0.611 178.171 177.584 -0.039 0.000 1.231 153 A CA -0.256 51.747 52.037 -0.056 0.000 0.883 153 A CB 0.318 19.276 19.000 -0.069 0.000 1.133 153 A HN 0.269 nan 8.150 nan 0.000 0.533 154 L N 3.238 124.454 121.223 -0.011 0.000 2.462 154 L HA 0.090 4.432 4.340 0.002 0.000 0.272 154 L C -0.003 176.887 176.870 0.033 0.000 1.166 154 L CA 0.502 55.353 54.840 0.018 0.000 0.880 154 L CB 0.556 42.625 42.059 0.016 0.000 1.142 154 L HN 0.712 nan 8.230 nan 0.000 0.473 155 Q N 2.952 122.797 119.800 0.076 0.000 2.256 155 Q HA 0.367 4.709 4.340 0.002 0.000 0.232 155 Q C -0.567 175.484 176.000 0.086 0.000 0.965 155 Q CA -0.220 55.629 55.803 0.077 0.000 0.908 155 Q CB 1.750 30.554 28.738 0.110 0.000 1.209 155 Q HN 0.628 nan 8.270 nan 0.000 0.489 156 S N -1.255 114.481 115.700 0.060 0.000 2.599 156 S HA 0.491 4.963 4.470 0.002 0.000 0.269 156 S C 0.023 174.646 174.600 0.040 0.000 1.135 156 S CA 0.461 58.696 58.200 0.058 0.000 1.027 156 S CB 0.131 63.358 63.200 0.045 0.000 1.129 156 S HN 0.861 nan 8.310 nan 0.000 0.458 157 G N 4.372 113.198 108.800 0.042 0.000 2.218 157 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 157 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 157 G C 0.205 175.111 174.900 0.009 0.000 0.994 157 G CA 0.332 45.448 45.100 0.027 0.000 0.637 157 G HN 1.032 nan 8.290 nan 0.000 0.505 158 N N 0.564 119.257 118.700 -0.011 0.000 2.235 158 N HA 0.419 5.160 4.740 0.002 0.000 0.209 158 N C 0.424 175.875 175.510 -0.099 0.000 1.122 158 N CA 0.638 53.658 53.050 -0.050 0.000 0.845 158 N CB 0.794 39.243 38.487 -0.063 0.000 1.004 158 N HN 0.631 nan 8.380 nan 0.000 0.499 159 S N -0.137 115.533 115.700 -0.050 0.000 2.607 159 S HA 0.504 4.975 4.470 0.002 0.000 0.303 159 S C -1.190 173.441 174.600 0.052 0.000 1.086 159 S CA -0.584 57.600 58.200 -0.028 0.000 0.995 159 S CB 1.561 64.822 63.200 0.102 0.000 1.084 159 S HN 0.181 nan 8.310 nan 0.000 0.507 160 Q N 1.463 121.313 119.800 0.083 0.000 2.271 160 Q HA 0.343 4.685 4.340 0.002 0.000 0.268 160 Q C -1.371 174.704 176.000 0.125 0.000 1.021 160 Q CA -0.510 55.346 55.803 0.088 0.000 0.802 160 Q CB 2.379 31.148 28.738 0.052 0.000 1.282 160 Q HN 0.723 nan 8.270 nan 0.000 0.431 161 E N 0.882 121.154 120.200 0.121 0.000 2.283 161 E HA 0.515 4.867 4.350 0.002 0.000 0.271 161 E C -0.912 175.753 176.600 0.109 0.000 1.031 161 E CA -0.296 56.181 56.400 0.128 0.000 0.868 161 E CB 1.820 31.589 29.700 0.116 0.000 1.094 161 E HN 0.324 nan 8.360 nan 0.000 0.401 162 S N 1.484 117.256 115.700 0.120 0.000 2.572 162 S HA 0.376 4.847 4.470 0.002 0.000 0.274 162 S C -1.450 173.232 174.600 0.137 0.000 1.150 162 S CA -0.727 57.541 58.200 0.112 0.000 0.944 162 S CB 1.135 64.391 63.200 0.093 0.000 1.071 162 S HN 0.196 nan 8.310 nan 0.000 0.479 163 V N 4.154 124.155 119.914 0.146 0.000 2.459 163 V HA 0.480 4.601 4.120 0.002 0.000 0.295 163 V C 0.612 176.815 176.094 0.181 0.000 1.029 163 V CA -0.695 61.719 62.300 0.190 0.000 0.874 163 V CB 1.627 33.571 31.823 0.202 0.000 0.985 163 V HN 0.953 nan 8.190 nan 0.000 0.438 164 T N 3.620 118.279 114.554 0.175 0.000 2.937 164 T HA 0.106 4.457 4.350 0.002 0.000 0.316 164 T C 0.175 174.952 174.700 0.130 0.000 1.079 164 T CA 0.148 62.317 62.100 0.116 0.000 1.131 164 T CB 0.488 69.391 68.868 0.058 0.000 1.000 164 T HN 0.748 nan 8.240 nan 0.000 0.549 165 E N 1.506 121.758 120.200 0.086 0.000 2.366 165 E HA 0.100 4.452 4.350 0.002 0.000 0.266 165 E C 0.200 176.673 176.600 -0.212 0.000 1.051 165 E CA -0.170 56.284 56.400 0.090 0.000 0.884 165 E CB 0.514 30.349 29.700 0.224 0.000 1.006 165 E HN 0.471 nan 8.360 nan 0.000 0.417 166 Q N 1.923 121.315 119.800 -0.681 0.000 2.304 166 Q HA -0.130 4.212 4.340 0.002 0.000 0.315 166 Q C -0.507 175.099 176.000 -0.656 0.000 1.075 166 Q CA 0.161 55.248 55.803 -1.193 0.000 0.988 166 Q CB 0.439 28.060 28.738 -1.861 0.000 1.146 166 Q HN 0.458 nan 8.270 nan 0.000 0.383 167 D N 1.119 121.225 120.400 -0.490 0.000 2.493 167 D HA -0.062 4.579 4.640 0.002 0.000 0.240 167 D C 0.461 176.617 176.300 -0.240 0.000 1.142 167 D CA 0.448 54.287 54.000 -0.268 0.000 0.872 167 D CB 0.835 41.514 40.800 -0.202 0.000 1.173 167 D HN 0.533 nan 8.370 nan 0.000 0.467 168 S N 2.552 118.185 115.700 -0.113 0.000 2.593 168 S HA 0.057 4.528 4.470 0.002 0.000 0.217 168 S C 1.320 175.892 174.600 -0.045 0.000 0.966 168 S CA 0.088 58.262 58.200 -0.044 0.000 0.914 168 S CB 0.261 63.479 63.200 0.030 0.000 0.776 168 S HN 0.434 nan 8.310 nan 0.000 0.523 169 K N 1.171 121.531 120.400 -0.066 0.000 2.244 169 K HA 0.083 4.405 4.320 0.002 0.000 0.200 169 K C 0.515 177.074 176.600 -0.069 0.000 1.052 169 K CA 1.152 57.408 56.287 -0.052 0.000 0.980 169 K CB 0.300 32.775 32.500 -0.042 0.000 0.838 169 K HN 0.525 nan 8.250 nan 0.000 0.481 170 D N -2.257 118.082 120.400 -0.102 0.000 2.567 170 D HA 0.057 4.698 4.640 0.002 0.000 0.268 170 D C -0.451 175.745 176.300 -0.173 0.000 1.448 170 D CA -0.112 53.821 54.000 -0.111 0.000 0.811 170 D CB 0.263 41.019 40.800 -0.074 0.000 1.192 170 D HN -0.114 nan 8.370 nan 0.000 0.488 171 S N -0.578 114.982 115.700 -0.234 0.000 3.445 171 S HA -0.191 4.280 4.470 0.002 0.000 0.319 171 S C 0.661 175.078 174.600 -0.304 0.000 1.209 171 S CA 1.196 59.191 58.200 -0.343 0.000 0.934 171 S CB -2.706 60.272 63.200 -0.370 0.000 0.999 171 S HN 0.842 nan 8.310 nan 0.000 0.582 172 T N -1.014 113.403 114.554 -0.228 0.000 2.847 172 T HA 0.696 5.047 4.350 0.002 0.000 0.279 172 T C 0.012 174.509 174.700 -0.339 0.000 0.984 172 T CA -0.500 61.515 62.100 -0.141 0.000 0.988 172 T CB 0.773 69.592 68.868 -0.081 0.000 1.040 172 T HN 0.179 nan 8.240 nan 0.000 0.528 173 Y N -0.745 119.258 120.300 -0.495 0.000 2.654 173 Y HA 0.668 5.222 4.550 0.006 0.000 0.327 173 Y C 0.677 176.299 175.900 -0.462 0.000 1.122 173 Y CA -0.959 56.811 58.100 -0.550 0.000 1.227 173 Y CB 2.105 40.113 38.460 -0.753 0.000 1.370 173 Y HN 0.739 nan 8.280 nan 0.000 0.528 174 S N 1.260 116.978 115.700 0.029 0.000 2.569 174 S HA 0.634 5.106 4.470 0.002 0.000 0.280 174 S C -2.116 172.716 174.600 0.387 0.000 1.111 174 S CA -0.670 57.696 58.200 0.277 0.000 0.887 174 S CB 1.822 65.117 63.200 0.159 0.000 1.095 174 S HN 0.447 nan 8.310 nan 0.000 0.476 175 L N 3.098 124.581 121.223 0.434 0.000 2.431 175 L HA 0.788 5.129 4.340 0.002 0.000 0.266 175 L C -1.011 175.979 176.870 0.200 0.000 0.978 175 L CA -0.280 54.735 54.840 0.293 0.000 0.822 175 L CB 1.863 44.080 42.059 0.263 0.000 1.310 175 L HN 0.869 nan 8.230 nan 0.000 0.409 176 S N 2.634 118.438 115.700 0.175 0.000 2.532 176 S HA 0.652 5.123 4.470 0.002 0.000 0.299 176 S C -0.817 173.899 174.600 0.192 0.000 1.105 176 S CA -0.484 57.824 58.200 0.180 0.000 1.018 176 S CB 1.922 65.222 63.200 0.168 0.000 1.021 176 S HN 0.657 nan 8.310 nan 0.000 0.483 177 S N 1.750 117.603 115.700 0.254 0.000 2.501 177 S HA 0.761 5.232 4.470 0.002 0.000 0.301 177 S C -0.854 173.998 174.600 0.420 0.000 1.096 177 S CA -0.404 58.001 58.200 0.341 0.000 1.063 177 S CB 1.150 64.609 63.200 0.431 0.000 1.042 177 S HN 0.838 nan 8.310 nan 0.000 0.494 178 T N 4.650 119.356 114.554 0.254 0.000 2.864 178 T HA 0.333 4.685 4.350 0.002 0.000 0.299 178 T C -0.854 173.758 174.700 -0.147 0.000 1.011 178 T CA -0.407 61.745 62.100 0.087 0.000 0.975 178 T CB 0.879 69.776 68.868 0.049 0.000 0.962 178 T HN 0.469 nan 8.240 nan 0.000 0.448 179 L N 4.378 125.305 121.223 -0.494 0.000 2.342 179 L HA 0.403 4.744 4.340 0.002 0.000 0.285 179 L C -0.012 176.641 176.870 -0.361 0.000 1.095 179 L CA 0.562 54.996 54.840 -0.676 0.000 0.843 179 L CB 0.129 41.422 42.059 -1.277 0.000 1.201 179 L HN 0.575 nan 8.230 nan 0.000 0.445 180 T N 6.529 120.946 114.554 -0.229 0.000 2.770 180 T HA 0.631 4.983 4.350 0.002 0.000 0.283 180 T C -0.318 174.312 174.700 -0.116 0.000 0.988 180 T CA -0.329 61.679 62.100 -0.153 0.000 0.957 180 T CB 0.753 69.560 68.868 -0.101 0.000 0.930 180 T HN 0.413 nan 8.240 nan 0.000 0.443 181 L N 1.489 122.651 121.223 -0.102 0.000 2.409 181 L HA 0.598 4.939 4.340 0.002 0.000 0.255 181 L C 0.414 177.273 176.870 -0.018 0.000 1.027 181 L CA -1.162 53.655 54.840 -0.039 0.000 0.834 181 L CB 2.323 44.387 42.059 0.009 0.000 1.426 181 L HN 0.637 nan 8.230 nan 0.000 0.411 182 S N 0.254 115.967 115.700 0.021 0.000 2.568 182 S HA 0.017 4.488 4.470 0.002 0.000 0.282 182 S C 0.889 175.533 174.600 0.072 0.000 1.338 182 S CA 0.114 58.334 58.200 0.033 0.000 1.045 182 S CB 0.873 64.097 63.200 0.039 0.000 0.873 182 S HN 0.734 nan 8.310 nan 0.000 0.516 183 K N 2.731 123.169 120.400 0.064 0.000 2.365 183 K HA 0.092 4.413 4.320 0.002 0.000 0.199 183 K C 1.795 178.487 176.600 0.153 0.000 1.045 183 K CA 1.136 57.497 56.287 0.122 0.000 0.962 183 K CB -0.468 32.079 32.500 0.078 0.000 0.759 183 K HN 0.602 nan 8.250 nan 0.000 0.469 184 A N 1.857 124.735 122.820 0.098 0.000 1.929 184 A HA -0.117 4.204 4.320 0.002 0.000 0.216 184 A C 1.296 178.931 177.584 0.085 0.000 1.176 184 A CA 1.552 53.633 52.037 0.073 0.000 0.628 184 A CB -0.358 18.668 19.000 0.044 0.000 0.816 184 A HN 0.455 nan 8.150 nan 0.000 0.444 185 D N -1.754 118.721 120.400 0.124 0.000 2.269 185 D HA -0.091 4.550 4.640 0.002 0.000 0.208 185 D C 1.451 177.935 176.300 0.307 0.000 0.963 185 D CA 0.979 55.084 54.000 0.175 0.000 0.864 185 D CB -0.404 40.496 40.800 0.166 0.000 0.936 185 D HN 0.621 nan 8.370 nan 0.000 0.505 186 Y N 1.350 121.738 120.300 0.147 0.000 2.457 186 Y HA 0.040 4.592 4.550 0.003 0.000 0.292 186 Y C 1.641 177.685 175.900 0.240 0.000 1.125 186 Y CA 1.017 59.233 58.100 0.193 0.000 1.254 186 Y CB 0.301 38.778 38.460 0.028 0.000 1.012 186 Y HN -0.105 nan 8.280 nan 0.000 0.555 187 E N -0.211 120.021 120.200 0.053 0.000 2.415 187 E HA -0.039 4.312 4.350 0.002 0.000 0.197 187 E C 1.530 178.068 176.600 -0.103 0.000 1.007 187 E CA 0.299 56.665 56.400 -0.056 0.000 0.890 187 E CB 0.196 29.909 29.700 0.022 0.000 0.891 187 E HN 0.554 nan 8.360 nan 0.000 0.496 188 K N -0.123 120.181 120.400 -0.161 0.000 2.486 188 K HA 0.029 4.350 4.320 0.002 0.000 0.194 188 K C 0.093 176.381 176.600 -0.519 0.000 1.033 188 K CA 0.660 56.743 56.287 -0.340 0.000 1.004 188 K CB -0.015 32.239 32.500 -0.410 0.000 0.798 188 K HN 0.119 nan 8.250 nan 0.000 0.495 189 H N -0.453 118.564 119.070 -0.089 0.000 2.797 189 H HA 0.321 4.878 4.556 0.002 0.000 0.372 189 H C 0.018 175.187 175.328 -0.264 0.000 1.168 189 H CA -1.068 54.861 56.048 -0.199 0.000 1.163 189 H CB 2.296 31.885 29.762 -0.289 0.000 1.778 189 H HN -0.149 nan 8.280 nan 0.000 0.551 190 K N 0.489 120.778 120.400 -0.185 0.000 2.273 190 K HA 0.216 4.538 4.320 0.002 0.000 0.206 190 K C -0.227 176.204 176.600 -0.282 0.000 1.072 190 K CA 0.162 56.343 56.287 -0.176 0.000 0.953 190 K CB 0.808 33.243 32.500 -0.109 0.000 1.043 190 K HN 0.112 nan 8.250 nan 0.000 0.477 191 V N 2.647 122.329 119.914 -0.386 0.000 2.406 191 V HA 0.162 4.284 4.120 0.002 0.000 0.272 191 V C -1.207 174.475 176.094 -0.687 0.000 1.043 191 V CA -0.320 61.736 62.300 -0.408 0.000 0.915 191 V CB 0.373 32.049 31.823 -0.245 0.000 0.988 191 V HN 0.160 nan 8.190 nan 0.000 0.466 192 Y N 3.675 123.675 120.300 -0.500 0.000 2.464 192 Y HA 0.676 5.228 4.550 0.003 0.000 0.326 192 Y C 0.399 176.184 175.900 -0.192 0.000 0.969 192 Y CA -0.428 57.452 58.100 -0.366 0.000 1.270 192 Y CB 1.594 39.764 38.460 -0.484 0.000 1.103 192 Y HN 0.667 nan 8.280 nan 0.000 0.491 193 A N 2.235 125.103 122.820 0.079 0.000 2.331 193 A HA 0.576 4.898 4.320 0.002 0.000 0.320 193 A C -1.014 176.576 177.584 0.010 0.000 1.138 193 A CA -0.671 51.389 52.037 0.039 0.000 0.790 193 A CB 0.674 19.652 19.000 -0.037 0.000 1.206 193 A HN 0.824 nan 8.150 nan 0.000 0.470 194 c N 2.614 121.123 118.600 -0.153 0.000 2.255 194 c HA 0.568 5.139 4.570 0.002 0.000 0.326 194 c C 0.146 174.040 174.090 -0.326 0.000 1.258 194 c CA -0.360 55.669 56.329 -0.501 0.000 1.676 194 c CB -0.575 41.570 42.510 -0.608 0.000 2.314 194 c HN 0.881 nan 8.230 nan 0.000 0.509 195 E N 4.281 124.289 120.200 -0.321 0.000 2.109 195 E HA 0.478 4.829 4.350 0.002 0.000 0.278 195 E C -1.146 175.324 176.600 -0.218 0.000 0.954 195 E CA -0.279 55.996 56.400 -0.208 0.000 0.779 195 E CB 1.249 30.866 29.700 -0.139 0.000 1.093 195 E HN 0.647 nan 8.360 nan 0.000 0.401 196 V N 4.430 124.235 119.914 -0.181 0.000 2.347 196 V HA 0.236 4.358 4.120 0.002 0.000 0.280 196 V C -0.044 175.982 176.094 -0.113 0.000 1.021 196 V CA -0.470 61.728 62.300 -0.171 0.000 0.847 196 V CB 1.634 33.344 31.823 -0.188 0.000 0.990 196 V HN 0.670 nan 8.190 nan 0.000 0.444 197 T N 4.712 119.210 114.554 -0.092 0.000 2.772 197 T HA 0.537 4.888 4.350 0.002 0.000 0.288 197 T C -0.846 173.852 174.700 -0.004 0.000 0.994 197 T CA -0.184 61.885 62.100 -0.051 0.000 0.951 197 T CB 0.419 69.254 68.868 -0.055 0.000 0.933 197 T HN 0.815 nan 8.240 nan 0.000 0.447 198 H N 1.044 120.049 119.070 -0.107 0.000 2.928 198 H HA 0.371 4.929 4.556 0.003 0.000 0.371 198 H C 0.887 176.183 175.328 -0.052 0.000 1.186 198 H CA -0.608 55.383 56.048 -0.096 0.000 1.134 198 H CB 1.831 31.515 29.762 -0.129 0.000 1.824 198 H HN 0.488 nan 8.280 nan 0.000 0.554 199 Q N 1.964 121.342 119.800 -0.704 0.000 2.046 199 Q HA -0.062 4.279 4.340 0.002 0.000 0.200 199 Q C 1.461 177.371 176.000 -0.150 0.000 0.975 199 Q CA 1.781 57.354 55.803 -0.384 0.000 0.836 199 Q CB -0.392 28.101 28.738 -0.410 0.000 0.896 199 Q HN 0.933 nan 8.270 nan 0.000 0.428 200 G N 0.516 109.308 108.800 -0.013 0.000 2.679 200 G HA2 -0.042 3.920 3.960 0.002 0.000 0.212 200 G HA3 -0.042 3.920 3.960 0.002 0.000 0.212 200 G C 0.231 175.215 174.900 0.139 0.000 1.137 200 G CA -0.153 45.040 45.100 0.155 0.000 0.787 200 G HN 0.192 nan 8.290 nan 0.000 0.534 201 L N 1.087 122.389 121.223 0.131 0.000 2.265 201 L HA 0.388 4.729 4.340 0.002 0.000 0.288 201 L C 1.778 178.662 176.870 0.023 0.000 1.058 201 L CA 0.029 54.911 54.840 0.071 0.000 0.809 201 L CB 1.426 43.527 42.059 0.070 0.000 1.179 201 L HN 0.054 nan 8.230 nan 0.000 0.429 202 S N 2.743 118.451 115.700 0.013 0.000 2.359 202 S HA -0.113 4.359 4.470 0.002 0.000 0.222 202 S C 0.865 175.459 174.600 -0.010 0.000 1.038 202 S CA 1.442 59.642 58.200 0.000 0.000 1.051 202 S CB -0.052 63.147 63.200 -0.001 0.000 0.944 202 S HN 0.728 nan 8.310 nan 0.000 0.433 203 S N 1.127 116.818 115.700 -0.015 0.000 2.561 203 S HA 0.625 5.096 4.470 0.002 0.000 0.303 203 S C -3.133 171.449 174.600 -0.031 0.000 1.110 203 S CA -1.638 56.547 58.200 -0.023 0.000 1.034 203 S CB 1.321 64.507 63.200 -0.024 0.000 1.010 203 S HN 0.164 nan 8.310 nan 0.000 0.482 204 P HA -0.035 nan 4.420 nan 0.000 0.257 204 P C -0.753 176.512 177.300 -0.059 0.000 1.144 204 P CA 0.235 63.306 63.100 -0.048 0.000 0.761 204 P CB 0.146 31.817 31.700 -0.049 0.000 0.734 205 V N 4.665 124.535 119.914 -0.074 0.000 2.644 205 V HA 0.359 4.480 4.120 0.002 0.000 0.295 205 V C 0.551 176.583 176.094 -0.103 0.000 1.053 205 V CA 0.162 62.411 62.300 -0.086 0.000 0.987 205 V CB 1.851 33.617 31.823 -0.095 0.000 1.006 205 V HN 0.473 nan 8.190 nan 0.000 0.472 206 T N 4.688 119.184 114.554 -0.095 0.000 2.906 206 T HA 0.361 4.712 4.350 0.002 0.000 0.302 206 T C -0.531 174.116 174.700 -0.089 0.000 1.002 206 T CA -0.753 61.289 62.100 -0.098 0.000 0.988 206 T CB 0.734 69.556 68.868 -0.078 0.000 0.972 206 T HN 0.399 nan 8.240 nan 0.000 0.447 207 K N 2.967 123.307 120.400 -0.099 0.000 2.234 207 K HA 0.647 4.968 4.320 0.002 0.000 0.277 207 K C 0.101 176.704 176.600 0.005 0.000 1.038 207 K CA -0.397 55.849 56.287 -0.068 0.000 0.888 207 K CB 1.645 34.079 32.500 -0.111 0.000 1.091 207 K HN 0.789 nan 8.250 nan 0.000 0.467 208 S N 2.018 117.750 115.700 0.055 0.000 2.697 208 S HA 0.845 5.317 4.470 0.002 0.000 0.289 208 S C -0.727 174.018 174.600 0.241 0.000 1.149 208 S CA -0.880 57.384 58.200 0.107 0.000 0.850 208 S CB 1.344 64.545 63.200 0.002 0.000 1.151 208 S HN 0.491 nan 8.310 nan 0.000 0.491 209 F N -1.350 118.663 119.950 0.106 0.000 2.668 209 F HA 0.604 5.132 4.527 0.003 0.000 0.309 209 F C -1.264 174.613 175.800 0.128 0.000 1.117 209 F CA -1.113 56.952 58.000 0.109 0.000 0.951 209 F CB 0.884 39.962 39.000 0.129 0.000 1.323 209 F HN 0.634 nan 8.300 nan 0.000 0.451 210 N N 2.349 121.207 118.700 0.263 0.000 2.499 210 N HA 0.264 5.005 4.740 0.002 0.000 0.281 210 N C -0.551 175.156 175.510 0.328 0.000 1.098 210 N CA -0.848 52.297 53.050 0.159 0.000 0.979 210 N CB 1.457 40.013 38.487 0.115 0.000 1.121 210 N HN 0.568 nan 8.380 nan 0.000 0.466 211 R N 1.175 121.797 120.500 0.204 0.000 2.827 211 R HA 0.215 4.556 4.340 0.002 0.000 0.269 211 R C 0.064 176.495 176.300 0.218 0.000 1.048 211 R CA 0.427 56.684 56.100 0.262 0.000 1.173 211 R CB 0.174 30.487 30.300 0.022 0.000 1.070 211 R HN 0.783 nan 8.270 nan 0.000 0.498 212 G N 1.658 110.601 108.800 0.238 0.000 3.233 212 G HA2 -0.160 3.802 3.960 0.002 0.000 0.686 212 G HA3 -0.160 3.802 3.960 0.002 0.000 0.686 212 G C 0.080 175.079 174.900 0.165 0.000 1.153 212 G CA -0.067 45.136 45.100 0.171 0.000 0.853 212 G HN 0.804 nan 8.290 nan 0.000 0.582 213 E N 0.670 120.954 120.200 0.139 0.000 2.526 213 E HA 0.001 4.353 4.350 0.002 0.000 0.205 213 E C 1.818 178.464 176.600 0.077 0.000 1.104 213 E CA 0.317 56.776 56.400 0.098 0.000 0.899 213 E CB -0.971 28.776 29.700 0.079 0.000 0.838 213 E HN 1.153 nan 8.360 nan 0.000 0.564 214 C N 0.000 119.350 119.300 0.083 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.057 59.018 0.066 0.000 1.963 214 C CB 0.000 27.783 27.740 0.072 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568