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 2vh5_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AVGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N 2.570 117.081 114.554 -0.072 0.000 2.767 2 T HA 0.398 4.749 4.350 0.001 0.000 0.288 2 T C -0.162 174.380 174.700 -0.263 0.000 0.963 2 T CA -0.233 61.752 62.100 -0.190 0.000 1.019 2 T CB 1.592 70.321 68.868 -0.230 0.000 0.923 2 T HN 0.102 nan 8.240 nan 0.000 0.468 3 E N 2.085 122.110 120.200 -0.293 0.000 2.331 3 E HA 0.272 4.623 4.350 0.001 0.000 0.272 3 E C -1.123 175.210 176.600 -0.446 0.000 1.036 3 E CA -0.317 55.946 56.400 -0.227 0.000 0.864 3 E CB 0.903 30.526 29.700 -0.129 0.000 1.035 3 E HN 0.565 nan 8.360 nan 0.000 0.408 4 Y N 1.184 121.477 120.300 -0.011 0.000 2.338 4 Y HA 0.242 4.793 4.550 0.001 0.000 0.333 4 Y C -0.114 175.777 175.900 -0.015 0.000 0.968 4 Y CA -0.847 57.246 58.100 -0.012 0.000 1.123 4 Y CB 1.485 39.941 38.460 -0.006 0.000 1.165 4 Y HN 0.177 nan 8.280 nan 0.000 0.452 5 K N 5.623 126.077 120.400 0.090 0.000 2.231 5 K HA 0.394 4.714 4.320 0.001 0.000 0.255 5 K C -1.059 175.524 176.600 -0.027 0.000 1.108 5 K CA -0.139 56.164 56.287 0.026 0.000 0.997 5 K CB 0.297 32.795 32.500 -0.004 0.000 1.549 5 K HN 0.540 nan 8.250 nan 0.000 0.419 6 L N 2.209 123.440 121.223 0.013 0.000 2.334 6 L HA 0.487 4.827 4.340 0.001 0.000 0.277 6 L C -0.143 176.706 176.870 -0.034 0.000 1.075 6 L CA -1.195 53.628 54.840 -0.029 0.000 0.804 6 L CB 1.272 43.395 42.059 0.106 0.000 1.174 6 L HN 0.111 nan 8.230 nan 0.000 0.438 7 V N 3.320 123.165 119.914 -0.115 0.000 2.483 7 V HA 0.332 4.452 4.120 0.001 0.000 0.297 7 V C -0.117 176.032 176.094 0.092 0.000 1.027 7 V CA -0.643 61.653 62.300 -0.006 0.000 0.855 7 V CB 2.270 34.133 31.823 0.067 0.000 0.995 7 V HN 0.452 nan 8.190 nan 0.000 0.424 8 V N 6.063 126.012 119.914 0.059 0.000 2.383 8 V HA 0.626 4.746 4.120 0.001 0.000 0.275 8 V C 0.055 176.148 176.094 -0.001 0.000 1.036 8 V CA -0.423 61.902 62.300 0.042 0.000 0.889 8 V CB 1.370 33.232 31.823 0.064 0.000 0.985 8 V HN 0.744 nan 8.190 nan 0.000 0.459 9 V N 1.902 121.797 119.914 -0.032 0.000 3.001 9 V HA 1.161 5.281 4.120 0.001 0.000 0.314 9 V C 0.012 175.855 176.094 -0.419 0.000 1.099 9 V CA -0.051 62.136 62.300 -0.189 0.000 0.989 9 V CB 1.646 33.388 31.823 -0.135 0.000 1.040 9 V HN 1.474 nan 8.190 nan 0.000 0.434 10 G N 0.437 108.788 108.800 -0.748 0.000 2.345 10 G HA2 0.622 4.582 3.960 0.001 0.000 0.310 10 G HA3 0.622 4.582 3.960 0.001 0.000 0.310 10 G C -0.343 174.483 174.900 -0.124 0.000 1.476 10 G CA -0.073 44.691 45.100 -0.559 0.000 0.978 10 G HN 2.025 nan 8.290 nan 0.000 0.656 11 A N -0.474 122.413 122.820 0.110 0.000 2.521 11 A HA 0.585 4.905 4.320 0.001 0.000 0.237 11 A C 1.535 179.210 177.584 0.152 0.000 1.087 11 A CA 0.524 52.689 52.037 0.214 0.000 0.777 11 A CB -0.233 18.891 19.000 0.207 0.000 1.035 11 A HN 2.376 nan 8.150 nan 0.000 0.510 12 V N -0.487 119.524 119.914 0.162 0.000 2.843 12 V HA 0.387 4.507 4.120 0.001 0.000 0.305 12 V C 1.490 177.625 176.094 0.067 0.000 1.120 12 V CA 0.246 62.634 62.300 0.146 0.000 1.254 12 V CB -0.610 31.307 31.823 0.157 0.000 0.901 12 V HN 2.653 nan 8.190 nan 0.000 0.503 13 G N 2.071 110.893 108.800 0.036 0.000 2.196 13 G HA2 -0.225 3.736 3.960 0.001 0.000 0.268 13 G HA3 -0.225 3.736 3.960 0.001 0.000 0.268 13 G C 0.653 175.536 174.900 -0.028 0.000 0.975 13 G CA 0.966 45.999 45.100 -0.113 0.000 0.648 13 G HN 2.229 nan 8.290 nan 0.000 0.538 14 V N -2.222 117.710 119.914 0.030 0.000 3.078 14 V HA 0.442 4.562 4.120 0.001 0.000 0.265 14 V C 2.002 178.106 176.094 0.017 0.000 1.122 14 V CA 1.511 63.830 62.300 0.032 0.000 1.141 14 V CB -0.613 31.244 31.823 0.057 0.000 0.735 14 V HN 2.301 nan 8.190 nan 0.000 0.498 15 G N 0.126 108.951 108.800 0.041 0.000 2.141 15 G HA2 -0.221 3.740 3.960 0.001 0.000 0.195 15 G HA3 -0.221 3.740 3.960 0.001 0.000 0.195 15 G C 0.521 175.455 174.900 0.057 0.000 1.012 15 G CA 0.347 45.483 45.100 0.061 0.000 0.696 15 G HN 0.490 nan 8.290 nan 0.000 0.508 16 K N 0.343 120.775 120.400 0.053 0.000 2.009 16 K HA -0.073 4.248 4.320 0.001 0.000 0.210 16 K C 2.634 179.279 176.600 0.075 0.000 1.049 16 K CA 1.823 58.141 56.287 0.051 0.000 0.929 16 K CB -0.255 32.270 32.500 0.041 0.000 0.714 16 K HN 0.345 nan 8.250 nan 0.000 0.440 17 S N 0.947 116.693 115.700 0.077 0.000 2.368 17 S HA -0.120 4.351 4.470 0.001 0.000 0.224 17 S C 2.173 176.785 174.600 0.021 0.000 1.029 17 S CA 1.134 59.369 58.200 0.058 0.000 0.988 17 S CB -0.236 63.009 63.200 0.076 0.000 0.838 17 S HN 0.429 nan 8.310 nan 0.000 0.462 18 A N 1.471 124.325 122.820 0.057 0.000 1.902 18 A HA -0.016 4.304 4.320 0.001 0.000 0.217 18 A C 2.132 179.771 177.584 0.091 0.000 1.181 18 A CA 1.188 53.271 52.037 0.076 0.000 0.623 18 A CB -0.705 18.384 19.000 0.150 0.000 0.818 18 A HN 0.438 nan 8.150 nan 0.000 0.443 19 L N -1.012 120.271 121.223 0.101 0.000 2.027 19 L HA -0.135 4.206 4.340 0.001 0.000 0.206 19 L C 2.813 179.764 176.870 0.134 0.000 1.074 19 L CA 1.711 56.640 54.840 0.148 0.000 0.745 19 L CB -0.886 41.282 42.059 0.183 0.000 0.898 19 L HN 0.319 nan 8.230 nan 0.000 0.433 20 T N 0.235 114.840 114.554 0.085 0.000 2.665 20 T HA -0.199 4.152 4.350 0.001 0.000 0.268 20 T C 1.846 176.287 174.700 -0.431 0.000 1.035 20 T CA 1.613 63.614 62.100 -0.164 0.000 1.151 20 T CB -0.237 68.520 68.868 -0.185 0.000 0.862 20 T HN 0.215 nan 8.240 nan 0.000 0.438 21 I N 0.476 120.831 120.570 -0.359 0.000 2.617 21 I HA -0.082 4.088 4.170 0.001 0.000 0.256 21 I C 2.829 178.862 176.117 -0.141 0.000 1.167 21 I CA 0.625 61.728 61.300 -0.328 0.000 1.469 21 I CB -0.298 37.577 38.000 -0.209 0.000 1.098 21 I HN 0.125 nan 8.210 nan 0.000 0.436 22 Q N 0.599 120.361 119.800 -0.064 0.000 2.096 22 Q HA -0.228 4.112 4.340 0.001 0.000 0.204 22 Q C 2.300 178.249 176.000 -0.085 0.000 0.982 22 Q CA 1.779 57.570 55.803 -0.019 0.000 0.850 22 Q CB -0.402 28.350 28.738 0.023 0.000 0.901 22 Q HN 0.409 nan 8.270 nan 0.000 0.422 23 L N 0.300 121.416 121.223 -0.178 0.000 2.027 23 L HA -0.141 4.200 4.340 0.001 0.000 0.206 23 L C 2.060 178.815 176.870 -0.192 0.000 1.074 23 L CA 1.209 55.901 54.840 -0.246 0.000 0.745 23 L CB -0.407 41.324 42.059 -0.546 0.000 0.898 23 L HN 0.133 nan 8.230 nan 0.000 0.433 24 I N -0.928 119.508 120.570 -0.224 0.000 2.233 24 I HA -0.202 3.968 4.170 0.001 0.000 0.243 24 I C 1.912 177.999 176.117 -0.051 0.000 1.093 24 I CA 1.466 62.685 61.300 -0.135 0.000 1.380 24 I CB -1.278 36.626 38.000 -0.160 0.000 1.067 24 I HN 0.459 nan 8.210 nan 0.000 0.413 25 Q N -0.266 119.512 119.800 -0.036 0.000 2.214 25 Q HA 0.171 4.512 4.340 0.001 0.000 0.229 25 Q C -0.117 175.929 176.000 0.077 0.000 0.835 25 Q CA -0.177 55.654 55.803 0.047 0.000 0.953 25 Q CB 0.722 29.508 28.738 0.080 0.000 1.131 25 Q HN 0.366 nan 8.270 nan 0.000 0.501 26 N N 0.819 119.531 118.700 0.020 0.000 2.678 26 N HA -0.196 4.545 4.740 0.001 0.000 0.250 26 N C -0.836 174.666 175.510 -0.014 0.000 1.136 26 N CA 1.067 54.113 53.050 -0.006 0.000 0.757 26 N CB -1.280 37.187 38.487 -0.033 0.000 1.135 26 N HN 0.444 nan 8.380 nan 0.000 0.565 27 H N -0.425 118.655 119.070 0.016 0.000 2.473 27 H HA 0.251 4.808 4.556 0.002 0.000 0.327 27 H C -0.341 175.046 175.328 0.098 0.000 1.105 27 H CA -0.448 55.625 56.048 0.041 0.000 1.280 27 H CB 0.765 30.531 29.762 0.007 0.000 1.450 27 H HN 0.018 nan 8.280 nan 0.000 0.492 28 F N 4.895 124.883 119.950 0.064 0.000 2.404 28 F HA 0.164 4.692 4.527 0.002 0.000 0.358 28 F C -0.086 175.755 175.800 0.068 0.000 1.120 28 F CA -1.045 56.981 58.000 0.043 0.000 1.144 28 F CB 0.532 39.538 39.000 0.010 0.000 1.133 28 F HN 0.222 nan 8.300 nan 0.000 0.495 29 V N 6.201 125.778 119.914 -0.561 0.000 2.338 29 V HA 0.204 4.325 4.120 0.001 0.000 0.255 29 V C 0.909 176.378 176.094 -1.043 0.000 1.082 29 V CA -0.175 61.778 62.300 -0.579 0.000 0.951 29 V CB 0.179 31.857 31.823 -0.241 0.000 1.102 29 V HN 0.844 nan 8.190 nan 0.000 0.489 30 D N 4.029 123.853 120.400 -0.959 0.000 2.178 30 D HA -0.150 4.490 4.640 0.001 0.000 0.202 30 D C 0.542 176.711 176.300 -0.217 0.000 0.974 30 D CA 0.715 54.367 54.000 -0.580 0.000 0.841 30 D CB -0.062 40.629 40.800 -0.182 0.000 0.953 30 D HN 0.788 nan 8.370 nan 0.000 0.478 31 E N 0.421 120.520 120.200 -0.168 0.000 2.392 31 E HA 0.018 4.369 4.350 0.001 0.000 0.264 31 E C -0.718 175.896 176.600 0.023 0.000 1.024 31 E CA -0.419 55.950 56.400 -0.052 0.000 0.903 31 E CB 0.708 30.370 29.700 -0.063 0.000 0.963 31 E HN 0.243 nan 8.360 nan 0.000 0.432 32 Y N 1.914 122.180 120.300 -0.056 0.000 2.342 32 Y HA 0.289 4.840 4.550 0.002 0.000 0.338 32 Y C -1.226 174.662 175.900 -0.020 0.000 0.965 32 Y CA -1.288 56.792 58.100 -0.033 0.000 1.159 32 Y CB 1.195 39.650 38.460 -0.009 0.000 1.157 32 Y HN 0.455 nan 8.280 nan 0.000 0.486 33 D N 8.666 128.746 120.400 -0.533 0.000 2.421 33 D HA 0.353 4.994 4.640 0.001 0.000 0.254 33 D C -2.784 173.185 176.300 -0.551 0.000 1.238 33 D CA -1.740 51.943 54.000 -0.528 0.000 0.919 33 D CB 1.181 41.841 40.800 -0.233 0.000 1.152 33 D HN 0.296 nan 8.370 nan 0.000 0.552 34 P HA 0.130 nan 4.420 nan 0.000 0.268 34 P C -0.358 176.856 177.300 -0.142 0.000 1.204 34 P CA -0.238 62.658 63.100 -0.340 0.000 0.768 34 P CB 0.709 32.305 31.700 -0.172 0.000 0.842 35 T N 3.079 117.605 114.554 -0.047 0.000 2.897 35 T HA 0.253 4.604 4.350 0.001 0.000 0.294 35 T C 1.612 176.229 174.700 -0.139 0.000 1.004 35 T CA -0.267 61.795 62.100 -0.064 0.000 1.106 35 T CB 0.871 69.735 68.868 -0.007 0.000 0.949 35 T HN 0.253 nan 8.240 nan 0.000 0.520 36 I N 0.676 121.107 120.570 -0.232 0.000 2.594 36 I HA 0.250 4.421 4.170 0.001 0.000 0.237 36 I C 0.936 176.940 176.117 -0.189 0.000 1.071 36 I CA 0.417 61.479 61.300 -0.396 0.000 1.427 36 I CB 0.371 38.038 38.000 -0.556 0.000 1.218 36 I HN 0.585 nan 8.210 nan 0.000 0.444 37 E N 0.147 120.268 120.200 -0.131 0.000 2.388 37 E HA 0.235 4.586 4.350 0.001 0.000 0.289 37 E C -1.881 174.670 176.600 -0.081 0.000 0.944 37 E CA -0.462 55.891 56.400 -0.079 0.000 0.792 37 E CB 1.598 31.274 29.700 -0.041 0.000 1.239 37 E HN 0.028 nan 8.360 nan 0.000 0.412 38 D N 1.200 121.559 120.400 -0.069 0.000 2.581 38 D HA 0.470 5.110 4.640 0.001 0.000 0.232 38 D C -1.256 174.964 176.300 -0.132 0.000 1.143 38 D CA -0.465 53.459 54.000 -0.126 0.000 0.881 38 D CB 2.131 42.870 40.800 -0.101 0.000 1.500 38 D HN 0.377 nan 8.370 nan 0.000 0.458 39 S N 0.308 115.831 115.700 -0.294 0.000 2.571 39 S HA 0.669 5.140 4.470 0.001 0.000 0.284 39 S C -1.431 172.929 174.600 -0.400 0.000 1.128 39 S CA -0.747 57.332 58.200 -0.201 0.000 0.970 39 S CB 0.949 64.078 63.200 -0.118 0.000 1.039 39 S HN 0.346 nan 8.310 nan 0.000 0.485 40 Y N 0.799 121.082 120.300 -0.028 0.000 2.485 40 Y HA 0.680 5.231 4.550 0.003 0.000 0.345 40 Y C 0.481 176.360 175.900 -0.034 0.000 0.998 40 Y CA -1.003 57.074 58.100 -0.037 0.000 1.059 40 Y CB 2.042 40.469 38.460 -0.055 0.000 1.234 40 Y HN 0.608 nan 8.280 nan 0.000 0.461 41 R N 2.125 122.696 120.500 0.117 0.000 2.476 41 R HA 0.493 4.833 4.340 0.001 0.000 0.305 41 R C -1.201 175.127 176.300 0.047 0.000 0.965 41 R CA -0.917 55.218 56.100 0.060 0.000 0.867 41 R CB 2.020 32.336 30.300 0.026 0.000 1.176 41 R HN 0.539 nan 8.270 nan 0.000 0.447 42 K N 2.049 122.467 120.400 0.029 0.000 2.422 42 K HA 0.198 4.519 4.320 0.001 0.000 0.251 42 K C -1.369 175.241 176.600 0.016 0.000 0.933 42 K CA -0.695 55.600 56.287 0.015 0.000 0.798 42 K CB 2.452 34.945 32.500 -0.011 0.000 1.238 42 K HN 0.474 nan 8.250 nan 0.000 0.428 43 Q N 3.016 122.824 119.800 0.012 0.000 2.278 43 Q HA 0.442 4.782 4.340 0.001 0.000 0.257 43 Q C -1.104 174.895 176.000 -0.002 0.000 0.928 43 Q CA -0.690 55.117 55.803 0.007 0.000 0.932 43 Q CB 1.220 29.962 28.738 0.006 0.000 1.221 43 Q HN 0.430 nan 8.270 nan 0.000 0.434 44 V N 0.821 120.718 119.914 -0.028 0.000 3.049 44 V HA 0.655 4.775 4.120 0.001 0.000 0.309 44 V C -0.922 175.104 176.094 -0.113 0.000 1.148 44 V CA -1.021 61.233 62.300 -0.077 0.000 0.990 44 V CB 1.973 33.696 31.823 -0.168 0.000 1.039 44 V HN 0.475 nan 8.190 nan 0.000 0.430 45 V N 4.595 124.441 119.914 -0.114 0.000 2.364 45 V HA 0.533 4.654 4.120 0.001 0.000 0.272 45 V C -0.103 175.874 176.094 -0.195 0.000 1.036 45 V CA -0.078 62.158 62.300 -0.106 0.000 0.880 45 V CB 0.849 32.646 31.823 -0.042 0.000 0.991 45 V HN 0.738 nan 8.190 nan 0.000 0.460 46 I N 4.014 124.457 120.570 -0.212 0.000 2.466 46 I HA 0.434 4.605 4.170 0.001 0.000 0.289 46 I C -0.106 175.947 176.117 -0.107 0.000 1.026 46 I CA -0.625 60.532 61.300 -0.239 0.000 1.078 46 I CB 1.885 39.662 38.000 -0.371 0.000 1.249 46 I HN 0.547 nan 8.210 nan 0.000 0.429 47 D N 5.259 125.625 120.400 -0.055 0.000 2.701 47 D HA -0.208 4.433 4.640 0.001 0.000 0.235 47 D C 1.164 177.454 176.300 -0.017 0.000 1.155 47 D CA 1.648 55.635 54.000 -0.022 0.000 0.649 47 D CB -0.924 39.865 40.800 -0.019 0.000 1.050 47 D HN 1.164 nan 8.370 nan 0.000 0.425 48 G N -1.039 107.750 108.800 -0.019 0.000 2.234 48 G HA2 -0.341 3.620 3.960 0.001 0.000 0.260 48 G HA3 -0.341 3.620 3.960 0.001 0.000 0.260 48 G C 0.072 174.965 174.900 -0.012 0.000 0.987 48 G CA 0.440 45.533 45.100 -0.011 0.000 0.625 48 G HN 0.394 nan 8.290 nan 0.000 0.532 49 E N 1.568 121.757 120.200 -0.017 0.000 2.174 49 E HA 0.446 4.796 4.350 0.001 0.000 0.282 49 E C -0.006 176.585 176.600 -0.015 0.000 0.992 49 E CA -0.076 56.321 56.400 -0.005 0.000 0.803 49 E CB 1.078 30.788 29.700 0.017 0.000 1.090 49 E HN 0.197 nan 8.360 nan 0.000 0.396 50 T N 3.166 117.717 114.554 -0.006 0.000 2.779 50 T HA 0.271 4.621 4.350 0.001 0.000 0.296 50 T C 0.345 175.053 174.700 0.013 0.000 0.938 50 T CA -0.372 61.723 62.100 -0.008 0.000 1.119 50 T CB -0.354 68.511 68.868 -0.005 0.000 0.891 50 T HN 0.590 nan 8.240 nan 0.000 0.526 51 C N 3.025 122.337 119.300 0.019 0.000 3.285 51 C HA 0.872 5.332 4.460 0.001 0.000 0.320 51 C C -1.054 173.973 174.990 0.062 0.000 1.411 51 C CA -1.315 57.746 59.018 0.073 0.000 1.429 51 C CB 0.251 28.121 27.740 0.218 0.000 1.812 51 C HN 0.739 nan 8.230 nan 0.000 0.454 52 L N 1.245 122.517 121.223 0.082 0.000 2.307 52 L HA 0.676 5.016 4.340 0.001 0.000 0.284 52 L C -0.600 176.343 176.870 0.122 0.000 1.023 52 L CA -0.469 54.409 54.840 0.063 0.000 0.810 52 L CB 1.395 43.466 42.059 0.019 0.000 1.231 52 L HN 0.699 nan 8.230 nan 0.000 0.423 53 L N 3.705 124.983 121.223 0.091 0.000 2.262 53 L HA 0.347 4.687 4.340 0.001 0.000 0.288 53 L C -0.715 176.201 176.870 0.076 0.000 1.035 53 L CA -0.510 54.394 54.840 0.106 0.000 0.820 53 L CB 1.180 43.280 42.059 0.069 0.000 1.204 53 L HN 0.522 nan 8.230 nan 0.000 0.424 54 D N 4.864 125.313 120.400 0.082 0.000 2.485 54 D HA 0.347 4.988 4.640 0.001 0.000 0.221 54 D C -0.239 176.105 176.300 0.074 0.000 1.112 54 D CA -0.217 53.818 54.000 0.059 0.000 0.911 54 D CB 0.446 41.266 40.800 0.033 0.000 1.019 54 D HN 0.273 nan 8.370 nan 0.000 0.516 55 I N 3.185 123.812 120.570 0.095 0.000 2.395 55 I HA 0.207 4.378 4.170 0.001 0.000 0.289 55 I C -0.225 175.970 176.117 0.129 0.000 1.023 55 I CA -0.894 60.483 61.300 0.128 0.000 1.350 55 I CB 1.246 39.326 38.000 0.133 0.000 1.409 55 I HN 0.232 nan 8.210 nan 0.000 0.507 56 L N 6.548 127.824 121.223 0.089 0.000 2.305 56 L HA 0.370 4.710 4.340 0.001 0.000 0.284 56 L C -0.645 176.240 176.870 0.026 0.000 1.013 56 L CA -0.130 54.732 54.840 0.036 0.000 0.819 56 L CB 1.317 43.361 42.059 -0.024 0.000 1.227 56 L HN 0.444 nan 8.230 nan 0.000 0.417 57 D N 2.938 123.371 120.400 0.054 0.000 2.473 57 D HA 0.296 4.937 4.640 0.001 0.000 0.226 57 D C -0.035 176.250 176.300 -0.026 0.000 1.089 57 D CA -0.187 53.854 54.000 0.068 0.000 0.883 57 D CB 0.794 41.720 40.800 0.210 0.000 1.029 57 D HN 0.607 nan 8.370 nan 0.000 0.517 58 T N 0.291 114.786 114.554 -0.100 0.000 2.824 58 T HA 0.681 5.032 4.350 0.001 0.000 0.277 58 T C 0.497 175.193 174.700 -0.007 0.000 0.975 58 T CA -0.922 61.087 62.100 -0.153 0.000 0.966 58 T CB 1.258 69.888 68.868 -0.397 0.000 1.054 58 T HN 0.341 nan 8.240 nan 0.000 0.533 59 A N 0.212 123.066 122.820 0.056 0.000 2.409 59 A HA 0.580 4.901 4.320 0.001 0.000 0.262 59 A C 1.497 179.205 177.584 0.207 0.000 1.113 59 A CA -0.230 51.881 52.037 0.123 0.000 0.790 59 A CB -0.156 18.937 19.000 0.156 0.000 1.046 59 A HN 1.134 nan 8.150 nan 0.000 0.496 60 G N 1.157 110.076 108.800 0.198 0.000 2.511 60 G HA2 0.013 3.973 3.960 0.001 0.000 0.217 60 G HA3 0.013 3.973 3.960 0.001 0.000 0.217 60 G C 0.714 175.770 174.900 0.261 0.000 1.133 60 G CA 0.095 45.338 45.100 0.238 0.000 0.792 60 G HN 0.784 nan 8.290 nan 0.000 0.539 61 Q N 0.336 120.292 119.800 0.260 0.000 2.274 61 Q HA 0.079 4.419 4.340 0.001 0.000 0.280 61 Q C 1.056 177.191 176.000 0.225 0.000 1.047 61 Q CA -0.081 55.877 55.803 0.258 0.000 0.907 61 Q CB 0.921 29.867 28.738 0.346 0.000 1.171 61 Q HN 0.413 nan 8.270 nan 0.000 0.381 62 E N 2.325 122.610 120.200 0.141 0.000 2.209 62 E HA -0.239 4.111 4.350 0.001 0.000 0.196 62 E C 0.657 177.270 176.600 0.022 0.000 0.993 62 E CA 1.041 57.487 56.400 0.076 0.000 0.819 62 E CB 0.397 30.123 29.700 0.043 0.000 0.745 62 E HN 0.551 nan 8.360 nan 0.000 0.477 63 E N -0.816 119.368 120.200 -0.027 0.000 2.274 63 E HA -0.133 4.218 4.350 0.001 0.000 0.194 63 E C 0.388 176.752 176.600 -0.394 0.000 0.996 63 E CA 0.771 57.030 56.400 -0.235 0.000 0.840 63 E CB 0.001 29.489 29.700 -0.352 0.000 0.772 63 E HN 0.373 nan 8.360 nan 0.000 0.491 64 Y N -0.148 120.195 120.300 0.071 0.000 2.683 64 Y HA 0.128 4.677 4.550 -0.002 0.000 0.297 64 Y C 1.638 177.600 175.900 0.103 0.000 1.147 64 Y CA -0.118 58.034 58.100 0.086 0.000 1.274 64 Y CB 0.251 38.772 38.460 0.101 0.000 1.143 64 Y HN 0.055 nan 8.280 nan 0.000 0.527 65 S N -0.907 114.869 115.700 0.128 0.000 2.436 65 S HA -0.111 4.360 4.470 0.001 0.000 0.228 65 S C 2.231 176.852 174.600 0.036 0.000 1.014 65 S CA 0.583 58.834 58.200 0.084 0.000 0.950 65 S CB -0.235 62.970 63.200 0.009 0.000 0.784 65 S HN 0.387 nan 8.310 nan 0.000 0.504 66 A N 1.891 124.728 122.820 0.030 0.000 2.084 66 A HA 0.062 4.382 4.320 0.001 0.000 0.221 66 A C 2.137 179.734 177.584 0.021 0.000 1.161 66 A CA 1.461 53.504 52.037 0.010 0.000 0.653 66 A CB -0.857 18.151 19.000 0.013 0.000 0.802 66 A HN 0.630 nan 8.150 nan 0.000 0.457 67 M N -1.443 118.207 119.600 0.084 0.000 2.618 67 M HA 0.028 4.508 4.480 0.001 0.000 0.240 67 M C 1.901 178.162 176.300 -0.065 0.000 1.123 67 M CA 0.398 55.767 55.300 0.115 0.000 1.060 67 M CB -0.014 32.748 32.600 0.271 0.000 1.535 67 M HN 0.369 nan 8.290 nan 0.000 0.507 68 R N 0.320 120.670 120.500 -0.250 0.000 2.093 68 R HA -0.072 4.269 4.340 0.001 0.000 0.224 68 R C 1.285 177.248 176.300 -0.561 0.000 1.101 68 R CA 0.913 56.566 56.100 -0.746 0.000 0.979 68 R CB -0.230 29.834 30.300 -0.393 0.000 0.877 68 R HN 0.275 nan 8.270 nan 0.000 0.441 69 D N 0.829 121.070 120.400 -0.264 0.000 2.265 69 D HA -0.147 4.494 4.640 0.001 0.000 0.208 69 D C 1.704 177.938 176.300 -0.109 0.000 0.977 69 D CA 1.285 55.190 54.000 -0.158 0.000 0.871 69 D CB 0.126 40.871 40.800 -0.091 0.000 0.925 69 D HN 0.252 nan 8.370 nan 0.000 0.485 70 Q N -0.716 119.025 119.800 -0.098 0.000 2.013 70 Q HA -0.062 4.279 4.340 0.001 0.000 0.195 70 Q C 2.107 178.149 176.000 0.071 0.000 0.974 70 Q CA 0.831 56.637 55.803 0.006 0.000 0.826 70 Q CB -0.635 28.137 28.738 0.057 0.000 0.895 70 Q HN 0.524 nan 8.270 nan 0.000 0.448 71 Y N -0.955 119.407 120.300 0.104 0.000 2.421 71 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 71 Y C 1.709 177.746 175.900 0.228 0.000 1.136 71 Y CA 0.821 59.005 58.100 0.140 0.000 1.255 71 Y CB -0.405 38.141 38.460 0.142 0.000 0.991 71 Y HN -0.006 nan 8.280 nan 0.000 0.552 72 M N 0.035 119.703 119.600 0.114 0.000 2.388 72 M HA 0.016 4.497 4.480 0.001 0.000 0.265 72 M C 2.390 178.831 176.300 0.235 0.000 1.088 72 M CA 1.031 56.483 55.300 0.253 0.000 1.134 72 M CB -0.087 32.453 32.600 -0.100 0.000 1.384 72 M HN 0.269 nan 8.290 nan 0.000 0.447 73 R N -0.291 120.278 120.500 0.114 0.000 2.090 73 R HA -0.083 4.258 4.340 0.001 0.000 0.228 73 R C 1.793 178.168 176.300 0.124 0.000 1.110 73 R CA 1.603 57.761 56.100 0.097 0.000 0.973 73 R CB -0.012 30.316 30.300 0.046 0.000 0.869 73 R HN 0.193 nan 8.270 nan 0.000 0.440 74 T N -0.204 114.436 114.554 0.144 0.000 2.809 74 T HA 0.063 4.414 4.350 0.001 0.000 0.260 74 T C 0.828 175.583 174.700 0.092 0.000 1.039 74 T CA 0.984 63.152 62.100 0.112 0.000 1.141 74 T CB -0.282 68.656 68.868 0.117 0.000 0.869 74 T HN 0.449 nan 8.240 nan 0.000 0.437 75 G N 0.870 109.743 108.800 0.121 0.000 2.380 75 G HA2 0.127 4.088 3.960 0.001 0.000 0.242 75 G HA3 0.127 4.088 3.960 0.001 0.000 0.242 75 G C 0.344 175.140 174.900 -0.172 0.000 1.298 75 G CA -0.294 44.743 45.100 -0.106 0.000 0.878 75 G HN 0.410 nan 8.290 nan 0.000 0.542 76 E N 1.027 121.113 120.200 -0.189 0.000 2.190 76 E HA 0.141 4.492 4.350 0.001 0.000 0.191 76 E C 1.311 177.800 176.600 -0.186 0.000 0.978 76 E CA 0.595 56.937 56.400 -0.097 0.000 0.839 76 E CB 0.428 30.134 29.700 0.010 0.000 0.787 76 E HN 0.561 nan 8.360 nan 0.000 0.473 77 G N 0.083 108.632 108.800 -0.418 0.000 2.706 77 G HA2 0.520 4.480 3.960 0.001 0.000 0.297 77 G HA3 0.520 4.480 3.960 0.001 0.000 0.297 77 G C -1.513 173.023 174.900 -0.607 0.000 1.403 77 G CA -0.719 44.171 45.100 -0.350 0.000 0.954 77 G HN -0.049 nan 8.290 nan 0.000 0.500 78 F N 0.761 120.724 119.950 0.022 0.000 2.493 78 F HA 0.472 4.999 4.527 0.000 0.000 0.329 78 F C 0.301 176.087 175.800 -0.024 0.000 1.126 78 F CA -0.858 57.153 58.000 0.018 0.000 0.937 78 F CB 2.281 41.304 39.000 0.039 0.000 1.146 78 F HN 0.056 nan 8.300 nan 0.000 0.442 79 L N 3.578 124.854 121.223 0.087 0.000 2.278 79 L HA 0.290 4.631 4.340 0.001 0.000 0.287 79 L C -0.756 176.128 176.870 0.022 0.000 1.072 79 L CA -0.332 54.495 54.840 -0.022 0.000 0.819 79 L CB 0.692 42.631 42.059 -0.200 0.000 1.176 79 L HN 0.716 nan 8.230 nan 0.000 0.435 80 C N 4.674 124.001 119.300 0.046 0.000 2.203 80 C HA 0.380 4.840 4.460 0.001 0.000 0.325 80 C C 0.486 175.524 174.990 0.079 0.000 1.156 80 C CA -0.787 58.258 59.018 0.044 0.000 1.597 80 C CB 0.226 28.023 27.740 0.094 0.000 2.148 80 C HN 0.429 nan 8.230 nan 0.000 0.472 81 V N 5.392 125.309 119.914 0.005 0.000 2.394 81 V HA 0.588 4.709 4.120 0.001 0.000 0.282 81 V C -0.065 176.104 176.094 0.124 0.000 1.031 81 V CA -0.281 62.025 62.300 0.010 0.000 0.881 81 V CB 0.708 32.495 31.823 -0.061 0.000 0.982 81 V HN 0.749 nan 8.190 nan 0.000 0.451 82 F N 2.661 122.661 119.950 0.085 0.000 2.631 82 F HA 0.998 5.526 4.527 0.001 0.000 0.328 82 F C -0.063 175.804 175.800 0.111 0.000 1.067 82 F CA -1.319 56.754 58.000 0.123 0.000 0.969 82 F CB 1.611 40.752 39.000 0.233 0.000 1.332 82 F HN 0.550 nan 8.300 nan 0.000 0.490 83 A N 1.494 124.402 122.820 0.146 0.000 2.337 83 A HA 0.589 4.909 4.320 0.001 0.000 0.329 83 A C 0.459 178.140 177.584 0.161 0.000 1.146 83 A CA -0.664 51.367 52.037 -0.010 0.000 0.800 83 A CB 0.539 19.560 19.000 0.035 0.000 1.220 83 A HN 1.103 nan 8.150 nan 0.000 0.472 84 I N -0.061 120.520 120.570 0.019 0.000 3.334 84 I HA 0.013 4.184 4.170 0.001 0.000 0.282 84 I C 0.798 176.975 176.117 0.100 0.000 1.313 84 I CA 1.017 62.399 61.300 0.137 0.000 1.396 84 I CB -0.268 37.755 38.000 0.039 0.000 1.054 84 I HN 0.521 nan 8.210 nan 0.000 0.495 85 N N 1.115 119.863 118.700 0.081 0.000 2.338 85 N HA 0.097 4.838 4.740 0.001 0.000 0.251 85 N C -0.510 175.042 175.510 0.070 0.000 1.199 85 N CA -0.252 52.831 53.050 0.054 0.000 0.879 85 N CB -0.158 38.345 38.487 0.027 0.000 1.159 85 N HN 0.350 nan 8.380 nan 0.000 0.514 86 N N 0.365 119.137 118.700 0.120 0.000 2.653 86 N HA 0.056 4.797 4.740 0.001 0.000 0.261 86 N C 0.515 176.128 175.510 0.172 0.000 1.216 86 N CA -0.127 53.000 53.050 0.128 0.000 0.784 86 N CB 0.959 39.524 38.487 0.129 0.000 1.327 86 N HN 0.120 nan 8.380 nan 0.000 0.539 87 T N -0.467 114.159 114.554 0.120 0.000 2.915 87 T HA -0.082 4.269 4.350 0.001 0.000 0.269 87 T C 1.589 176.389 174.700 0.166 0.000 1.071 87 T CA 0.822 63.005 62.100 0.137 0.000 1.132 87 T CB 0.076 68.992 68.868 0.081 0.000 0.878 87 T HN 0.166 nan 8.240 nan 0.000 0.479 88 K N 1.803 122.281 120.400 0.131 0.000 2.026 88 K HA -0.086 4.235 4.320 0.001 0.000 0.208 88 K C 2.823 179.510 176.600 0.145 0.000 1.048 88 K CA 1.826 58.183 56.287 0.116 0.000 0.929 88 K CB -0.811 31.745 32.500 0.094 0.000 0.713 88 K HN 0.622 nan 8.250 nan 0.000 0.439 89 S N -0.085 115.728 115.700 0.188 0.000 2.399 89 S HA -0.141 4.329 4.470 0.001 0.000 0.231 89 S C 2.033 176.787 174.600 0.257 0.000 1.022 89 S CA 0.824 59.166 58.200 0.236 0.000 0.983 89 S CB -0.581 62.778 63.200 0.265 0.000 0.803 89 S HN 0.319 nan 8.310 nan 0.000 0.480 90 F N 2.415 122.376 119.950 0.019 0.000 2.206 90 F HA 0.143 4.671 4.527 0.001 0.000 0.298 90 F C 2.257 177.966 175.800 -0.151 0.000 1.090 90 F CA 1.408 59.225 58.000 -0.304 0.000 1.323 90 F CB -0.367 38.332 39.000 -0.501 0.000 1.028 90 F HN 0.226 nan 8.300 nan 0.000 0.492 91 E N -0.079 120.098 120.200 -0.039 0.000 2.072 91 E HA -0.208 4.142 4.350 0.001 0.000 0.191 91 E C 1.744 178.329 176.600 -0.025 0.000 0.985 91 E CA 1.314 57.667 56.400 -0.079 0.000 0.801 91 E CB -0.227 29.484 29.700 0.018 0.000 0.750 91 E HN 0.407 nan 8.360 nan 0.000 0.452 92 D N 0.857 121.295 120.400 0.062 0.000 2.221 92 D HA -0.159 4.482 4.640 0.001 0.000 0.204 92 D C 1.876 178.303 176.300 0.212 0.000 0.982 92 D CA 0.594 54.681 54.000 0.145 0.000 0.857 92 D CB -0.133 40.810 40.800 0.240 0.000 0.934 92 D HN 0.149 nan 8.370 nan 0.000 0.475 93 I N 1.282 121.930 120.570 0.131 0.000 2.145 93 I HA -0.318 3.852 4.170 0.001 0.000 0.244 93 I C 2.372 178.580 176.117 0.152 0.000 1.075 93 I CA 1.427 62.815 61.300 0.146 0.000 1.332 93 I CB -1.260 36.747 38.000 0.011 0.000 1.033 93 I HN 0.299 nan 8.210 nan 0.000 0.410 94 H N 1.175 120.258 119.070 0.022 0.000 2.352 94 H HA -0.198 4.359 4.556 0.001 0.000 0.299 94 H C 2.019 177.329 175.328 -0.030 0.000 1.097 94 H CA 1.634 57.695 56.048 0.023 0.000 1.311 94 H CB 0.299 30.072 29.762 0.018 0.000 1.377 94 H HN 0.368 nan 8.280 nan 0.000 0.504 95 Q N 0.018 119.719 119.800 -0.166 0.000 2.167 95 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 95 Q C 2.140 177.961 176.000 -0.298 0.000 0.970 95 Q CA 1.003 56.635 55.803 -0.286 0.000 0.855 95 Q CB -0.487 28.133 28.738 -0.197 0.000 0.911 95 Q HN 0.637 nan 8.270 nan 0.000 0.438 96 Y N 0.715 120.924 120.300 -0.151 0.000 2.200 96 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 96 Y C 2.688 178.448 175.900 -0.233 0.000 1.137 96 Y CA 1.600 59.616 58.100 -0.140 0.000 1.163 96 Y CB -0.089 38.337 38.460 -0.057 0.000 0.988 96 Y HN 0.087 nan 8.280 nan 0.000 0.518 97 R N 0.511 120.932 120.500 -0.130 0.000 2.092 97 R HA -0.152 4.189 4.340 0.001 0.000 0.231 97 R C 1.815 177.934 176.300 -0.302 0.000 1.119 97 R CA 1.592 57.525 56.100 -0.278 0.000 0.970 97 R CB -0.068 29.948 30.300 -0.473 0.000 0.864 97 R HN 0.176 nan 8.270 nan 0.000 0.440 98 E N 0.912 120.908 120.200 -0.341 0.000 2.072 98 E HA -0.198 4.153 4.350 0.001 0.000 0.191 98 E C 2.026 178.489 176.600 -0.228 0.000 0.985 98 E CA 1.220 57.443 56.400 -0.295 0.000 0.801 98 E CB -0.226 29.257 29.700 -0.362 0.000 0.750 98 E HN 0.533 nan 8.360 nan 0.000 0.452 99 Q N 0.228 119.886 119.800 -0.237 0.000 2.061 99 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 99 Q C 2.425 178.298 176.000 -0.211 0.000 0.984 99 Q CA 1.188 56.865 55.803 -0.209 0.000 0.846 99 Q CB -0.205 28.400 28.738 -0.222 0.000 0.902 99 Q HN 0.278 nan 8.270 nan 0.000 0.421 100 I N 0.690 121.099 120.570 -0.268 0.000 2.127 100 I HA -0.340 3.830 4.170 0.001 0.000 0.241 100 I C 2.222 178.220 176.117 -0.199 0.000 1.075 100 I CA 1.400 62.499 61.300 -0.336 0.000 1.334 100 I CB -0.245 37.423 38.000 -0.552 0.000 1.040 100 I HN 0.127 nan 8.210 nan 0.000 0.405 101 K N 0.178 120.472 120.400 -0.176 0.000 2.113 101 K HA -0.213 4.107 4.320 0.001 0.000 0.208 101 K C 2.303 178.854 176.600 -0.082 0.000 1.047 101 K CA 1.547 57.767 56.287 -0.113 0.000 0.928 101 K CB -0.140 32.289 32.500 -0.118 0.000 0.716 101 K HN 0.196 nan 8.250 nan 0.000 0.446 102 R N -0.158 120.283 120.500 -0.099 0.000 2.140 102 R HA 0.023 4.363 4.340 0.001 0.000 0.213 102 R C 2.066 178.328 176.300 -0.064 0.000 1.059 102 R CA 0.305 56.360 56.100 -0.075 0.000 1.000 102 R CB 0.232 30.484 30.300 -0.081 0.000 0.910 102 R HN -0.041 nan 8.270 nan 0.000 0.455 103 V N 1.313 121.180 119.914 -0.079 0.000 2.427 103 V HA -0.204 3.916 4.120 0.001 0.000 0.248 103 V C 1.738 177.821 176.094 -0.019 0.000 1.051 103 V CA 1.568 63.835 62.300 -0.056 0.000 1.048 103 V CB -0.186 31.591 31.823 -0.076 0.000 0.666 103 V HN 0.207 nan 8.190 nan 0.000 0.456 104 K N -0.584 119.810 120.400 -0.010 0.000 2.365 104 K HA 0.007 4.328 4.320 0.001 0.000 0.197 104 K C 0.798 177.407 176.600 0.015 0.000 1.042 104 K CA 0.612 56.914 56.287 0.025 0.000 0.987 104 K CB -0.386 32.148 32.500 0.058 0.000 0.779 104 K HN 0.484 nan 8.250 nan 0.000 0.484 105 D N 0.586 120.983 120.400 -0.005 0.000 2.723 105 D HA -0.146 4.494 4.640 0.001 0.000 0.236 105 D C -1.148 175.156 176.300 0.007 0.000 1.138 105 D CA 0.612 54.609 54.000 -0.004 0.000 0.676 105 D CB -0.967 39.834 40.800 0.000 0.000 1.069 105 D HN 0.108 nan 8.370 nan 0.000 0.430 106 S N -1.112 114.593 115.700 0.007 0.000 2.556 106 S HA 0.467 4.938 4.470 0.001 0.000 0.271 106 S C 0.069 174.676 174.600 0.011 0.000 1.135 106 S CA -0.131 58.082 58.200 0.021 0.000 0.858 106 S CB 1.255 64.481 63.200 0.043 0.000 1.114 106 S HN 0.167 nan 8.310 nan 0.000 0.468 107 D N 0.761 121.175 120.400 0.022 0.000 2.366 107 D HA 0.126 4.767 4.640 0.001 0.000 0.205 107 D C 0.161 176.483 176.300 0.036 0.000 1.022 107 D CA 0.182 54.191 54.000 0.015 0.000 0.868 107 D CB -0.016 40.793 40.800 0.015 0.000 0.953 107 D HN 0.358 nan 8.370 nan 0.000 0.514 108 D N 0.977 121.424 120.400 0.078 0.000 2.970 108 D HA 0.125 4.766 4.640 0.001 0.000 0.282 108 D C -0.789 175.581 176.300 0.117 0.000 1.291 108 D CA -0.512 53.570 54.000 0.137 0.000 0.967 108 D CB 0.178 41.118 40.800 0.233 0.000 1.017 108 D HN -0.184 nan 8.370 nan 0.000 0.512 109 V N 3.555 123.490 119.914 0.036 0.000 2.488 109 V HA 0.234 4.355 4.120 0.001 0.000 0.277 109 V C -1.719 174.331 176.094 -0.073 0.000 1.046 109 V CA -1.386 60.940 62.300 0.043 0.000 0.986 109 V CB 0.930 32.809 31.823 0.094 0.000 0.989 109 V HN 0.330 nan 8.190 nan 0.000 0.475 110 P HA 0.114 nan 4.420 nan 0.000 0.262 110 P C -0.559 176.708 177.300 -0.055 0.000 1.182 110 P CA 0.362 63.289 63.100 -0.288 0.000 0.761 110 P CB 0.430 32.061 31.700 -0.115 0.000 0.795 111 M N 2.717 122.274 119.600 -0.071 0.000 2.373 111 M HA 0.274 4.754 4.480 0.001 0.000 0.290 111 M C -1.939 174.389 176.300 0.047 0.000 1.143 111 M CA -0.664 54.662 55.300 0.043 0.000 0.949 111 M CB 2.224 34.852 32.600 0.047 0.000 1.756 111 M HN -0.073 nan 8.290 nan 0.000 0.494 112 V N 4.248 124.200 119.914 0.063 0.000 2.531 112 V HA 0.497 4.618 4.120 0.001 0.000 0.301 112 V C -0.937 175.225 176.094 0.114 0.000 1.034 112 V CA -0.808 61.534 62.300 0.069 0.000 0.865 112 V CB 1.908 33.730 31.823 -0.002 0.000 0.995 112 V HN 0.742 nan 8.190 nan 0.000 0.424 113 L N 6.832 128.183 121.223 0.214 0.000 2.319 113 L HA 0.563 4.904 4.340 0.001 0.000 0.280 113 L C -0.374 176.676 176.870 0.299 0.000 1.099 113 L CA 0.485 55.525 54.840 0.333 0.000 0.828 113 L CB 1.304 43.648 42.059 0.475 0.000 1.150 113 L HN 0.452 nan 8.230 nan 0.000 0.442 114 V N 4.889 124.913 119.914 0.184 0.000 2.409 114 V HA 0.548 4.669 4.120 0.001 0.000 0.291 114 V C 0.623 176.598 176.094 -0.199 0.000 1.020 114 V CA -0.460 61.809 62.300 -0.052 0.000 0.848 114 V CB 1.303 33.034 31.823 -0.153 0.000 0.990 114 V HN 0.906 nan 8.190 nan 0.000 0.430 115 G N 3.149 111.761 108.800 -0.313 0.000 2.571 115 G HA2 0.327 4.288 3.960 0.001 0.000 0.327 115 G HA3 0.327 4.288 3.960 0.001 0.000 0.327 115 G C -0.234 174.377 174.900 -0.481 0.000 1.008 115 G CA -0.278 44.374 45.100 -0.747 0.000 1.136 115 G HN 0.600 nan 8.290 nan 0.000 0.444 116 N N 1.210 119.629 118.700 -0.468 0.000 2.434 116 N HA 0.285 5.025 4.740 0.001 0.000 0.266 116 N C 0.692 176.099 175.510 -0.171 0.000 1.223 116 N CA -0.398 52.505 53.050 -0.245 0.000 0.972 116 N CB 0.486 38.874 38.487 -0.164 0.000 1.207 116 N HN 0.502 nan 8.380 nan 0.000 0.525 117 K N -0.500 119.834 120.400 -0.110 0.000 3.251 117 K HA -0.158 4.163 4.320 0.001 0.000 0.282 117 K C 0.280 176.834 176.600 -0.078 0.000 1.201 117 K CA 0.770 57.012 56.287 -0.074 0.000 0.827 117 K CB -2.579 29.898 32.500 -0.039 0.000 1.286 117 K HN 0.688 nan 8.250 nan 0.000 0.503 118 C N -0.842 118.401 119.300 -0.096 0.000 2.509 118 C HA 0.072 4.533 4.460 0.001 0.000 0.301 118 C C 1.829 176.772 174.990 -0.077 0.000 1.317 118 C CA 0.165 59.135 59.018 -0.079 0.000 1.667 118 C CB -0.706 26.983 27.740 -0.086 0.000 1.717 118 C HN 0.520 nan 8.230 nan 0.000 0.595 119 D N 1.368 121.714 120.400 -0.089 0.000 2.183 119 D HA -0.031 4.610 4.640 0.001 0.000 0.205 119 D C 0.846 177.107 176.300 -0.065 0.000 0.962 119 D CA 0.237 54.182 54.000 -0.091 0.000 0.849 119 D CB -0.337 40.384 40.800 -0.132 0.000 0.978 119 D HN 0.530 nan 8.370 nan 0.000 0.488 120 L N 0.935 122.126 121.223 -0.053 0.000 2.485 120 L HA 0.125 4.466 4.340 0.001 0.000 0.275 120 L C 1.827 178.681 176.870 -0.026 0.000 1.207 120 L CA -0.249 54.571 54.840 -0.032 0.000 0.855 120 L CB 0.919 42.967 42.059 -0.020 0.000 1.114 120 L HN 0.010 nan 8.230 nan 0.000 0.485 121 A N 3.310 126.118 122.820 -0.019 0.000 1.855 121 A HA 0.051 4.371 4.320 0.001 0.000 0.215 121 A C 1.308 178.885 177.584 -0.012 0.000 1.191 121 A CA 1.208 53.235 52.037 -0.016 0.000 0.613 121 A CB -0.392 18.600 19.000 -0.013 0.000 0.829 121 A HN 0.753 nan 8.150 nan 0.000 0.442 122 A N 1.333 124.148 122.820 -0.008 0.000 2.666 122 A HA 0.480 4.801 4.320 0.001 0.000 0.312 122 A C 0.533 178.115 177.584 -0.003 0.000 1.471 122 A CA -0.621 51.413 52.037 -0.005 0.000 1.134 122 A CB -0.517 18.483 19.000 -0.002 0.000 1.129 122 A HN 0.610 nan 8.150 nan 0.000 0.539 123 R N 0.986 121.483 120.500 -0.005 0.000 2.457 123 R HA 0.521 4.862 4.340 0.001 0.000 0.284 123 R C 0.284 176.578 176.300 -0.009 0.000 1.024 123 R CA 0.248 56.346 56.100 -0.002 0.000 1.025 123 R CB 0.683 30.981 30.300 -0.003 0.000 1.063 123 R HN 0.399 nan 8.270 nan 0.000 0.493 124 T N -1.899 112.651 114.554 -0.007 0.000 3.003 124 T HA 0.188 4.538 4.350 0.001 0.000 0.261 124 T C 0.039 174.698 174.700 -0.069 0.000 1.003 124 T CA -0.228 61.859 62.100 -0.022 0.000 0.917 124 T CB 0.426 69.294 68.868 0.001 0.000 1.084 124 T HN 0.267 nan 8.240 nan 0.000 0.522 125 V N 2.832 122.691 119.914 -0.091 0.000 2.409 125 V HA 0.465 4.586 4.120 0.001 0.000 0.290 125 V C -0.456 175.536 176.094 -0.170 0.000 1.017 125 V CA -1.107 61.046 62.300 -0.245 0.000 0.841 125 V CB 1.626 33.191 31.823 -0.430 0.000 1.003 125 V HN 0.299 nan 8.190 nan 0.000 0.426 126 E N 1.715 121.809 120.200 -0.177 0.000 2.392 126 E HA 0.193 4.544 4.350 0.001 0.000 0.259 126 E C 1.254 177.803 176.600 -0.085 0.000 1.108 126 E CA -0.014 56.328 56.400 -0.097 0.000 0.916 126 E CB 1.297 30.950 29.700 -0.079 0.000 0.989 126 E HN 0.552 nan 8.360 nan 0.000 0.432 127 S N 1.108 116.804 115.700 -0.005 0.000 2.356 127 S HA -0.163 4.307 4.470 0.001 0.000 0.223 127 S C 1.707 176.301 174.600 -0.010 0.000 1.032 127 S CA 1.215 59.456 58.200 0.068 0.000 1.005 127 S CB 0.042 63.311 63.200 0.114 0.000 0.867 127 S HN 0.426 nan 8.310 nan 0.000 0.449 128 R N 0.440 120.924 120.500 -0.028 0.000 2.189 128 R HA -0.023 4.317 4.340 0.001 0.000 0.223 128 R C 2.388 178.633 176.300 -0.091 0.000 1.092 128 R CA 1.055 57.127 56.100 -0.047 0.000 0.989 128 R CB -0.165 30.118 30.300 -0.029 0.000 0.876 128 R HN 0.557 nan 8.270 nan 0.000 0.457 129 Q N -0.520 119.204 119.800 -0.127 0.000 2.020 129 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 129 Q C 2.067 178.004 176.000 -0.104 0.000 0.982 129 Q CA 1.910 57.629 55.803 -0.142 0.000 0.838 129 Q CB -0.094 28.469 28.738 -0.292 0.000 0.899 129 Q HN 0.386 nan 8.270 nan 0.000 0.423 130 A N 0.542 123.216 122.820 -0.243 0.000 1.929 130 A HA -0.205 4.116 4.320 0.001 0.000 0.216 130 A C 1.923 179.175 177.584 -0.554 0.000 1.176 130 A CA 1.182 53.027 52.037 -0.320 0.000 0.628 130 A CB -0.402 18.284 19.000 -0.524 0.000 0.816 130 A HN 0.329 nan 8.150 nan 0.000 0.444 131 Q N -0.303 119.212 119.800 -0.476 0.000 2.096 131 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 131 Q C 1.356 177.279 176.000 -0.128 0.000 0.982 131 Q CA 1.759 57.434 55.803 -0.214 0.000 0.850 131 Q CB -0.171 28.549 28.738 -0.030 0.000 0.901 131 Q HN 0.580 nan 8.270 nan 0.000 0.422 132 D N -0.076 120.251 120.400 -0.121 0.000 2.183 132 D HA -0.109 4.531 4.640 0.001 0.000 0.203 132 D C 1.671 177.876 176.300 -0.157 0.000 0.969 132 D CA 0.516 54.455 54.000 -0.101 0.000 0.842 132 D CB -0.010 40.743 40.800 -0.078 0.000 0.957 132 D HN 0.102 nan 8.370 nan 0.000 0.484 133 L N 0.921 122.018 121.223 -0.211 0.000 2.023 133 L HA 0.022 4.363 4.340 0.001 0.000 0.205 133 L C 2.147 178.723 176.870 -0.491 0.000 1.073 133 L CA 1.614 56.210 54.840 -0.407 0.000 0.745 133 L CB -0.878 40.935 42.059 -0.409 0.000 0.900 133 L HN -0.033 nan 8.230 nan 0.000 0.435 134 A N -0.556 122.126 122.820 -0.230 0.000 1.908 134 A HA -0.276 4.044 4.320 0.001 0.000 0.218 134 A C 2.521 180.112 177.584 0.013 0.000 1.181 134 A CA 1.953 53.981 52.037 -0.015 0.000 0.627 134 A CB -0.690 18.378 19.000 0.114 0.000 0.818 134 A HN 0.479 nan 8.150 nan 0.000 0.445 135 R N 0.086 120.569 120.500 -0.029 0.000 2.091 135 R HA -0.161 4.180 4.340 0.001 0.000 0.238 135 R C 2.566 178.865 176.300 -0.000 0.000 1.136 135 R CA 1.985 58.087 56.100 0.003 0.000 0.959 135 R CB -0.260 30.033 30.300 -0.012 0.000 0.856 135 R HN 0.719 nan 8.270 nan 0.000 0.437 136 S N -0.856 114.798 115.700 -0.076 0.000 2.428 136 S HA -0.103 4.367 4.470 0.001 0.000 0.230 136 S C 1.544 176.195 174.600 0.085 0.000 1.014 136 S CA 0.574 58.745 58.200 -0.049 0.000 0.957 136 S CB -0.252 62.867 63.200 -0.135 0.000 0.784 136 S HN 0.329 nan 8.310 nan 0.000 0.499 137 Y N 2.211 122.530 120.300 0.030 0.000 2.544 137 Y HA 0.340 4.891 4.550 0.001 0.000 0.286 137 Y C 2.033 177.968 175.900 0.058 0.000 1.141 137 Y CA -0.829 57.296 58.100 0.041 0.000 1.299 137 Y CB -1.064 37.420 38.460 0.040 0.000 1.030 137 Y HN 0.440 nan 8.280 nan 0.000 0.543 138 G N 1.485 110.409 108.800 0.207 0.000 2.273 138 G HA2 -0.282 3.679 3.960 0.001 0.000 0.280 138 G HA3 -0.282 3.679 3.960 0.001 0.000 0.280 138 G C 0.076 175.086 174.900 0.183 0.000 1.047 138 G CA 0.565 45.766 45.100 0.168 0.000 0.869 138 G HN 0.513 nan 8.290 nan 0.000 0.502 139 I N -3.204 117.479 120.570 0.188 0.000 2.689 139 I HA 0.822 4.992 4.170 0.001 0.000 0.299 139 I C -2.190 174.029 176.117 0.170 0.000 1.059 139 I CA -3.318 58.084 61.300 0.169 0.000 1.055 139 I CB 2.313 40.414 38.000 0.168 0.000 1.243 139 I HN -0.086 nan 8.210 nan 0.000 0.425 140 P HA 0.077 nan 4.420 nan 0.000 0.272 140 P C -1.695 175.739 177.300 0.222 0.000 1.240 140 P CA 0.312 63.503 63.100 0.152 0.000 0.791 140 P CB 0.479 32.238 31.700 0.099 0.000 0.978 141 Y N 1.114 121.454 120.300 0.067 0.000 2.406 141 Y HA 0.612 5.163 4.550 0.001 0.000 0.340 141 Y C -1.118 174.806 175.900 0.039 0.000 0.975 141 Y CA -1.092 57.053 58.100 0.075 0.000 1.056 141 Y CB 1.179 39.699 38.460 0.100 0.000 1.210 141 Y HN 0.171 nan 8.280 nan 0.000 0.448 142 I N 5.940 126.122 120.570 -0.647 0.000 2.512 142 I HA 0.280 4.450 4.170 0.001 0.000 0.287 142 I C -0.893 174.806 176.117 -0.697 0.000 1.069 142 I CA -0.722 60.247 61.300 -0.552 0.000 1.056 142 I CB 1.932 39.772 38.000 -0.267 0.000 1.229 142 I HN 0.519 nan 8.210 nan 0.000 0.429 143 E N 4.908 124.743 120.200 -0.608 0.000 2.289 143 E HA 0.405 4.756 4.350 0.001 0.000 0.278 143 E C -0.306 176.138 176.600 -0.260 0.000 1.032 143 E CA -0.208 55.951 56.400 -0.402 0.000 0.854 143 E CB 1.724 31.280 29.700 -0.240 0.000 1.046 143 E HN 0.661 nan 8.360 nan 0.000 0.409 144 T N -0.761 113.657 114.554 -0.227 0.000 2.901 144 T HA 0.536 4.887 4.350 0.001 0.000 0.293 144 T C -0.509 174.105 174.700 -0.143 0.000 1.084 144 T CA -0.921 61.075 62.100 -0.173 0.000 1.008 144 T CB 1.932 70.700 68.868 -0.167 0.000 1.170 144 T HN 0.222 nan 8.240 nan 0.000 0.509 145 S N -0.262 115.364 115.700 -0.123 0.000 2.736 145 S HA 0.604 5.074 4.470 0.001 0.000 0.285 145 S C 0.946 175.477 174.600 -0.115 0.000 1.163 145 S CA -0.153 57.971 58.200 -0.128 0.000 1.025 145 S CB 0.857 63.967 63.200 -0.150 0.000 1.030 145 S HN 1.211 nan 8.310 nan 0.000 0.486 146 A N 4.799 127.577 122.820 -0.070 0.000 2.066 146 A HA 0.068 4.388 4.320 0.001 0.000 0.218 146 A C 1.958 179.449 177.584 -0.154 0.000 1.157 146 A CA 1.211 53.256 52.037 0.013 0.000 0.670 146 A CB -0.317 18.800 19.000 0.195 0.000 0.804 146 A HN 0.803 nan 8.150 nan 0.000 0.453 147 K N -0.280 119.791 120.400 -0.548 0.000 2.031 147 K HA -0.117 4.204 4.320 0.001 0.000 0.205 147 K C 2.019 178.321 176.600 -0.496 0.000 1.049 147 K CA 1.810 57.432 56.287 -1.108 0.000 0.939 147 K CB -0.196 31.605 32.500 -1.165 0.000 0.717 147 K HN 0.567 nan 8.250 nan 0.000 0.438 148 T N -2.361 112.007 114.554 -0.309 0.000 3.100 148 T HA 0.093 4.443 4.350 0.001 0.000 0.253 148 T C 0.962 175.579 174.700 -0.138 0.000 1.118 148 T CA 0.372 62.357 62.100 -0.192 0.000 1.058 148 T CB 0.097 68.872 68.868 -0.155 0.000 0.953 148 T HN 0.434 nan 8.240 nan 0.000 0.515 149 R N -0.036 120.387 120.500 -0.129 0.000 3.840 149 R HA -0.150 4.191 4.340 0.001 0.000 0.464 149 R C -0.721 175.527 176.300 -0.086 0.000 0.986 149 R CA 0.842 56.891 56.100 -0.085 0.000 1.305 149 R CB -1.737 28.519 30.300 -0.072 0.000 1.950 149 R HN 0.625 nan 8.270 nan 0.000 0.526 150 Q N -0.288 119.452 119.800 -0.100 0.000 2.288 150 Q HA 0.363 4.703 4.340 0.001 0.000 0.258 150 Q C 1.080 177.016 176.000 -0.106 0.000 0.957 150 Q CA 0.729 56.473 55.803 -0.098 0.000 0.919 150 Q CB 1.441 30.122 28.738 -0.096 0.000 1.185 150 Q HN 0.463 nan 8.270 nan 0.000 0.408 151 G N 1.378 110.112 108.800 -0.109 0.000 2.217 151 G HA2 -0.299 3.661 3.960 0.001 0.000 0.246 151 G HA3 -0.299 3.661 3.960 0.001 0.000 0.246 151 G C 0.735 175.566 174.900 -0.116 0.000 0.990 151 G CA 0.304 45.328 45.100 -0.126 0.000 0.627 151 G HN 0.479 nan 8.290 nan 0.000 0.522 152 V N 0.744 120.610 119.914 -0.080 0.000 2.229 152 V HA -0.116 4.005 4.120 0.001 0.000 0.243 152 V C 2.500 178.610 176.094 0.028 0.000 1.042 152 V CA 2.741 65.047 62.300 0.011 0.000 1.000 152 V CB -0.777 31.074 31.823 0.047 0.000 0.637 152 V HN 0.521 nan 8.190 nan 0.000 0.446 153 E N -0.050 120.053 120.200 -0.163 0.000 2.086 153 E HA -0.349 4.002 4.350 0.001 0.000 0.205 153 E C 2.095 178.377 176.600 -0.530 0.000 1.027 153 E CA 1.914 57.996 56.400 -0.530 0.000 0.830 153 E CB -0.349 29.012 29.700 -0.565 0.000 0.751 153 E HN 0.567 nan 8.360 nan 0.000 0.456 154 D N -0.130 120.107 120.400 -0.272 0.000 2.126 154 D HA -0.193 4.448 4.640 0.001 0.000 0.190 154 D C 1.858 178.112 176.300 -0.077 0.000 1.001 154 D CA 1.721 55.638 54.000 -0.138 0.000 0.841 154 D CB -0.204 40.529 40.800 -0.112 0.000 0.949 154 D HN 0.190 nan 8.370 nan 0.000 0.446 155 A N -0.597 122.154 122.820 -0.115 0.000 1.877 155 A HA -0.134 4.186 4.320 0.001 0.000 0.216 155 A C 2.369 179.855 177.584 -0.163 0.000 1.186 155 A CA 1.236 53.164 52.037 -0.181 0.000 0.620 155 A CB -1.134 17.679 19.000 -0.312 0.000 0.822 155 A HN 0.301 nan 8.150 nan 0.000 0.443 156 F N -1.750 118.183 119.950 -0.029 0.000 2.146 156 F HA -0.136 4.391 4.527 0.001 0.000 0.298 156 F C 2.309 178.221 175.800 0.187 0.000 1.096 156 F CA 1.313 59.350 58.000 0.062 0.000 1.275 156 F CB -0.431 38.615 39.000 0.075 0.000 1.008 156 F HN 0.237 nan 8.300 nan 0.000 0.480 157 Y N 0.065 120.435 120.300 0.116 0.000 2.242 157 Y HA -0.147 4.404 4.550 0.001 0.000 0.291 157 Y C 2.680 178.565 175.900 -0.024 0.000 1.137 157 Y CA 1.007 59.120 58.100 0.021 0.000 1.181 157 Y CB -1.753 36.715 38.460 0.014 0.000 0.989 157 Y HN -0.011 nan 8.280 nan 0.000 0.527 158 T N 0.854 115.493 114.554 0.141 0.000 2.746 158 T HA -0.170 4.181 4.350 0.001 0.000 0.267 158 T C 2.079 176.794 174.700 0.026 0.000 1.039 158 T CA 1.224 63.358 62.100 0.058 0.000 1.142 158 T CB -0.697 68.186 68.868 0.025 0.000 0.866 158 T HN 0.140 nan 8.240 nan 0.000 0.444 159 L N 1.390 122.620 121.223 0.012 0.000 2.081 159 L HA -0.093 4.248 4.340 0.001 0.000 0.212 159 L C 2.338 179.179 176.870 -0.048 0.000 1.080 159 L CA 1.560 56.392 54.840 -0.014 0.000 0.754 159 L CB -0.757 41.287 42.059 -0.025 0.000 0.893 159 L HN 0.113 nan 8.230 nan 0.000 0.433 160 V N -0.623 119.236 119.914 -0.092 0.000 2.488 160 V HA -0.181 3.939 4.120 0.001 0.000 0.246 160 V C 2.642 178.592 176.094 -0.240 0.000 1.046 160 V CA 1.562 63.681 62.300 -0.302 0.000 1.053 160 V CB -0.579 30.954 31.823 -0.484 0.000 0.679 160 V HN 0.427 nan 8.190 nan 0.000 0.458 161 R N -0.086 120.347 120.500 -0.113 0.000 2.091 161 R HA -0.160 4.181 4.340 0.001 0.000 0.238 161 R C 2.308 178.619 176.300 0.018 0.000 1.136 161 R CA 1.425 57.499 56.100 -0.043 0.000 0.959 161 R CB -0.305 29.994 30.300 -0.001 0.000 0.856 161 R HN 0.519 nan 8.270 nan 0.000 0.437 162 E N 0.688 120.912 120.200 0.040 0.000 2.110 162 E HA -0.158 4.192 4.350 0.001 0.000 0.193 162 E C 2.068 178.760 176.600 0.153 0.000 0.988 162 E CA 0.982 57.457 56.400 0.125 0.000 0.804 162 E CB -0.068 29.671 29.700 0.064 0.000 0.745 162 E HN 0.404 nan 8.360 nan 0.000 0.458 163 I N 0.552 121.157 120.570 0.059 0.000 2.252 163 I HA -0.257 3.914 4.170 0.001 0.000 0.245 163 I C 2.519 178.722 176.117 0.143 0.000 1.102 163 I CA 0.962 62.323 61.300 0.102 0.000 1.385 163 I CB -0.225 37.834 38.000 0.098 0.000 1.064 163 I HN 0.001 nan 8.210 nan 0.000 0.414 164 R N 0.472 121.026 120.500 0.089 0.000 2.105 164 R HA -0.194 4.146 4.340 0.001 0.000 0.239 164 R C 2.190 178.545 176.300 0.091 0.000 1.135 164 R CA 1.376 57.538 56.100 0.103 0.000 0.967 164 R CB -0.203 30.126 30.300 0.049 0.000 0.861 164 R HN 0.527 nan 8.270 nan 0.000 0.442 165 Q N -1.366 118.492 119.800 0.096 0.000 2.302 165 Q HA 0.024 4.364 4.340 0.001 0.000 0.202 165 Q C 0.235 176.249 176.000 0.024 0.000 0.936 165 Q CA 0.537 56.373 55.803 0.055 0.000 0.886 165 Q CB 0.299 29.062 28.738 0.042 0.000 0.986 165 Q HN 0.410 nan 8.270 nan 0.000 0.487 166 H N 0.000 119.100 119.070 0.050 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.080 56.048 0.054 0.000 1.023 166 H CB 0.000 29.799 29.762 0.061 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496