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 2z0x_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSPSARRVQ GALETRGFGH LKVVELPAST RTAKEAAQAV GAEVGQIVKS DATA SEQUENCE LVFVGEKGAY LFLVSGKNRL DLGKATRLVG GPLRQATPEE VRELTGFAIG DATA SEQUENCE GVPPVGHNTP LPAYLDEDLL GYPEVWAAGG TPRALFRATP KELLALTGAQ DATA SEQUENCE VADLKEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.216 63.200 0.026 0.000 0.593 3 L N 4.003 125.246 121.223 0.034 0.000 2.514 3 L HA 0.257 4.598 4.340 0.002 0.000 0.280 3 L C 0.921 177.816 176.870 0.042 0.000 1.223 3 L CA -0.202 54.663 54.840 0.042 0.000 0.864 3 L CB 0.255 42.342 42.059 0.048 0.000 1.118 3 L HN 0.566 nan 8.230 nan 0.000 0.494 4 S N 2.327 118.056 115.700 0.048 0.000 2.589 4 S HA 0.145 4.616 4.470 0.002 0.000 0.265 4 S C -1.771 172.861 174.600 0.053 0.000 1.342 4 S CA -1.091 57.136 58.200 0.046 0.000 1.005 4 S CB 0.698 63.928 63.200 0.050 0.000 0.909 4 S HN 0.438 nan 8.310 nan 0.000 0.555 5 P HA -0.097 nan 4.420 nan 0.000 0.215 5 P C 1.564 178.904 177.300 0.068 0.000 1.163 5 P CA 1.620 64.743 63.100 0.038 0.000 0.894 5 P CB -0.181 31.527 31.700 0.013 0.000 0.791 6 S N -0.858 114.898 115.700 0.094 0.000 2.399 6 S HA -0.117 4.354 4.470 0.002 0.000 0.231 6 S C 2.019 176.798 174.600 0.298 0.000 1.022 6 S CA 1.309 59.637 58.200 0.212 0.000 0.983 6 S CB -0.984 62.376 63.200 0.267 0.000 0.803 6 S HN 0.157 nan 8.310 nan 0.000 0.480 7 A N 1.606 124.534 122.820 0.180 0.000 1.929 7 A HA -0.016 4.305 4.320 0.002 0.000 0.216 7 A C 2.044 179.691 177.584 0.105 0.000 1.176 7 A CA 1.513 53.634 52.037 0.140 0.000 0.628 7 A CB -0.460 18.601 19.000 0.102 0.000 0.816 7 A HN 0.363 nan 8.150 nan 0.000 0.444 8 R N 0.005 120.557 120.500 0.087 0.000 2.096 8 R HA -0.105 4.236 4.340 0.002 0.000 0.235 8 R C 2.290 178.629 176.300 0.066 0.000 1.127 8 R CA 1.797 57.931 56.100 0.057 0.000 0.968 8 R CB -0.424 29.902 30.300 0.044 0.000 0.861 8 R HN 0.557 nan 8.270 nan 0.000 0.440 9 R N -0.472 120.095 120.500 0.111 0.000 2.091 9 R HA -0.110 4.232 4.340 0.002 0.000 0.238 9 R C 1.823 178.212 176.300 0.147 0.000 1.136 9 R CA 1.865 58.048 56.100 0.139 0.000 0.959 9 R CB -0.244 30.175 30.300 0.198 0.000 0.856 9 R HN 0.171 nan 8.270 nan 0.000 0.437 10 V N 0.790 120.797 119.914 0.155 0.000 2.358 10 V HA -0.215 3.907 4.120 0.002 0.000 0.246 10 V C 2.366 178.406 176.094 -0.091 0.000 1.047 10 V CA 1.967 64.277 62.300 0.017 0.000 1.035 10 V CB -0.536 31.265 31.823 -0.036 0.000 0.658 10 V HN 0.391 nan 8.190 nan 0.000 0.452 11 Q N 1.071 120.835 119.800 -0.059 0.000 2.135 11 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 11 Q C 2.130 178.087 176.000 -0.072 0.000 0.981 11 Q CA 2.222 57.968 55.803 -0.096 0.000 0.856 11 Q CB -0.910 27.804 28.738 -0.040 0.000 0.902 11 Q HN 0.557 nan 8.270 nan 0.000 0.425 12 G N -0.353 108.431 108.800 -0.025 0.000 2.408 12 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 12 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 12 G C 1.442 176.331 174.900 -0.019 0.000 1.150 12 G CA 0.820 45.913 45.100 -0.012 0.000 0.776 12 G HN 0.520 nan 8.290 nan 0.000 0.542 13 A N 0.637 123.440 122.820 -0.028 0.000 1.898 13 A HA 0.146 4.467 4.320 0.002 0.000 0.216 13 A C 2.413 179.959 177.584 -0.063 0.000 1.181 13 A CA 1.095 53.110 52.037 -0.036 0.000 0.620 13 A CB -0.383 18.592 19.000 -0.041 0.000 0.819 13 A HN 0.338 nan 8.150 nan 0.000 0.442 14 L N -0.650 120.491 121.223 -0.136 0.000 2.042 14 L HA -0.235 4.107 4.340 0.002 0.000 0.210 14 L C 2.600 179.466 176.870 -0.007 0.000 1.076 14 L CA 1.798 56.557 54.840 -0.134 0.000 0.749 14 L CB -0.632 41.242 42.059 -0.309 0.000 0.893 14 L HN 0.474 nan 8.230 nan 0.000 0.432 15 E N -0.555 119.626 120.200 -0.031 0.000 2.047 15 E HA -0.174 4.177 4.350 0.002 0.000 0.191 15 E C 2.132 178.737 176.600 0.008 0.000 0.987 15 E CA 1.714 58.109 56.400 -0.007 0.000 0.799 15 E CB -0.145 29.546 29.700 -0.015 0.000 0.752 15 E HN 0.385 nan 8.360 nan 0.000 0.449 16 T N 0.899 115.458 114.554 0.008 0.000 2.759 16 T HA -0.134 4.217 4.350 0.002 0.000 0.269 16 T C 1.611 176.330 174.700 0.032 0.000 1.042 16 T CA 1.089 63.197 62.100 0.013 0.000 1.140 16 T CB -0.122 68.752 68.868 0.010 0.000 0.864 16 T HN 0.099 nan 8.240 nan 0.000 0.455 17 R N 0.308 120.852 120.500 0.074 0.000 2.323 17 R HA 0.218 4.559 4.340 0.002 0.000 0.198 17 R C 1.607 178.002 176.300 0.157 0.000 0.988 17 R CA 0.503 56.693 56.100 0.149 0.000 1.041 17 R CB 0.120 30.541 30.300 0.202 0.000 0.926 17 R HN 0.480 nan 8.270 nan 0.000 0.476 18 G N 0.175 108.991 108.800 0.027 0.000 2.141 18 G HA2 -0.253 3.708 3.960 0.002 0.000 0.231 18 G HA3 -0.253 3.708 3.960 0.002 0.000 0.231 18 G C 0.118 174.765 174.900 -0.421 0.000 0.984 18 G CA -0.462 44.521 45.100 -0.195 0.000 0.660 18 G HN 0.335 nan 8.290 nan 0.000 0.525 19 F N 1.184 121.135 119.950 0.002 0.000 2.908 19 F HA 0.451 4.979 4.527 0.002 0.000 0.328 19 F C 1.961 177.667 175.800 -0.156 0.000 1.211 19 F CA 0.090 58.071 58.000 -0.032 0.000 1.291 19 F CB 0.752 39.670 39.000 -0.136 0.000 0.962 19 F HN 0.125 nan 8.300 nan 0.000 0.505 20 G N 0.012 108.843 108.800 0.053 0.000 2.498 20 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 20 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 20 G C 1.621 176.526 174.900 0.008 0.000 1.119 20 G CA 0.970 46.075 45.100 0.007 0.000 0.766 20 G HN 0.582 nan 8.290 nan 0.000 0.552 21 H N -0.398 118.674 119.070 0.003 0.000 2.524 21 H HA 0.149 4.706 4.556 0.002 0.000 0.282 21 H C 0.742 176.085 175.328 0.025 0.000 1.016 21 H CA -0.016 56.037 56.048 0.009 0.000 1.270 21 H CB -0.432 29.332 29.762 0.004 0.000 1.394 21 H HN 0.185 nan 8.280 nan 0.000 0.568 22 L N 2.284 123.236 121.223 -0.453 0.000 2.305 22 L HA 0.258 4.599 4.340 0.002 0.000 0.281 22 L C 0.011 176.789 176.870 -0.153 0.000 1.085 22 L CA -0.378 54.289 54.840 -0.287 0.000 0.813 22 L CB 0.941 42.809 42.059 -0.319 0.000 1.157 22 L HN -0.036 nan 8.230 nan 0.000 0.436 23 K N 3.358 123.732 120.400 -0.043 0.000 2.323 23 K HA 0.434 4.755 4.320 0.002 0.000 0.259 23 K C -0.799 175.854 176.600 0.089 0.000 0.947 23 K CA -0.736 55.553 56.287 0.004 0.000 0.819 23 K CB 2.432 34.954 32.500 0.037 0.000 1.109 23 K HN 0.204 nan 8.250 nan 0.000 0.429 24 V N 3.195 123.145 119.914 0.061 0.000 2.530 24 V HA 0.190 4.311 4.120 0.002 0.000 0.282 24 V C 0.305 176.481 176.094 0.135 0.000 1.048 24 V CA -0.716 61.669 62.300 0.142 0.000 0.997 24 V CB 1.122 32.994 31.823 0.082 0.000 0.987 24 V HN 0.524 nan 8.190 nan 0.000 0.477 25 V N 2.124 122.145 119.914 0.177 0.000 2.628 25 V HA 0.695 4.816 4.120 0.002 0.000 0.306 25 V C -0.470 175.689 176.094 0.109 0.000 1.045 25 V CA -0.774 61.609 62.300 0.138 0.000 0.905 25 V CB 1.842 33.767 31.823 0.170 0.000 0.997 25 V HN 0.876 nan 8.190 nan 0.000 0.436 26 E N 3.392 123.636 120.200 0.075 0.000 2.186 26 E HA 0.578 4.929 4.350 0.002 0.000 0.255 26 E C -0.984 175.637 176.600 0.035 0.000 0.881 26 E CA -0.554 55.880 56.400 0.056 0.000 0.752 26 E CB 1.404 31.137 29.700 0.054 0.000 1.176 26 E HN 0.794 nan 8.360 nan 0.000 0.421 27 L N 4.721 125.954 121.223 0.018 0.000 2.456 27 L HA 0.360 4.702 4.340 0.002 0.000 0.257 27 L C -1.310 175.556 176.870 -0.007 0.000 1.162 27 L CA -1.723 53.116 54.840 -0.002 0.000 0.808 27 L CB 0.485 42.523 42.059 -0.035 0.000 1.136 27 L HN 0.523 nan 8.230 nan 0.000 0.466 28 P HA 0.071 nan 4.420 nan 0.000 0.245 28 P C -0.341 176.947 177.300 -0.020 0.000 1.212 28 P CA 0.448 63.541 63.100 -0.012 0.000 0.774 28 P CB 0.395 32.090 31.700 -0.010 0.000 0.999 29 A N -0.914 121.887 122.820 -0.032 0.000 2.454 29 A HA 0.561 4.882 4.320 0.002 0.000 0.302 29 A C -0.115 177.445 177.584 -0.041 0.000 1.079 29 A CA -0.521 51.493 52.037 -0.038 0.000 0.731 29 A CB 1.210 20.179 19.000 -0.053 0.000 1.299 29 A HN -0.051 nan 8.150 nan 0.000 0.413 30 S N -0.452 115.226 115.700 -0.036 0.000 2.579 30 S HA 0.377 4.848 4.470 0.002 0.000 0.275 30 S C 1.052 175.622 174.600 -0.050 0.000 1.345 30 S CA 0.651 58.832 58.200 -0.033 0.000 1.031 30 S CB 0.228 63.413 63.200 -0.025 0.000 0.892 30 S HN 1.452 nan 8.310 nan 0.000 0.529 31 T N 1.525 116.054 114.554 -0.042 0.000 3.288 31 T HA 0.297 4.648 4.350 0.002 0.000 0.293 31 T C 1.186 175.866 174.700 -0.034 0.000 1.008 31 T CA -0.496 61.570 62.100 -0.056 0.000 0.929 31 T CB -0.017 68.815 68.868 -0.061 0.000 1.152 31 T HN 0.606 nan 8.240 nan 0.000 0.517 32 R N 1.974 122.461 120.500 -0.022 0.000 2.091 32 R HA -0.045 4.296 4.340 0.002 0.000 0.238 32 R C 0.936 177.229 176.300 -0.012 0.000 1.136 32 R CA 1.860 57.954 56.100 -0.010 0.000 0.959 32 R CB -0.424 29.873 30.300 -0.005 0.000 0.856 32 R HN 0.612 nan 8.270 nan 0.000 0.437 33 T N -4.235 110.307 114.554 -0.020 0.000 2.952 33 T HA 0.563 4.914 4.350 0.002 0.000 0.286 33 T C 1.005 175.686 174.700 -0.032 0.000 1.024 33 T CA -0.412 61.677 62.100 -0.019 0.000 1.029 33 T CB 1.862 70.720 68.868 -0.018 0.000 1.094 33 T HN 0.139 nan 8.240 nan 0.000 0.515 34 A N 0.956 123.761 122.820 -0.027 0.000 1.933 34 A HA -0.052 4.269 4.320 0.002 0.000 0.218 34 A C 2.286 179.837 177.584 -0.054 0.000 1.175 34 A CA 1.954 53.968 52.037 -0.039 0.000 0.628 34 A CB -0.928 18.057 19.000 -0.025 0.000 0.814 34 A HN 0.989 nan 8.150 nan 0.000 0.444 35 K N -0.116 120.259 120.400 -0.042 0.000 2.032 35 K HA -0.211 4.110 4.320 0.002 0.000 0.209 35 K C 1.894 178.457 176.600 -0.063 0.000 1.048 35 K CA 1.830 58.089 56.287 -0.047 0.000 0.927 35 K CB -0.215 32.266 32.500 -0.032 0.000 0.712 35 K HN 0.625 nan 8.250 nan 0.000 0.441 36 E N -0.103 120.061 120.200 -0.059 0.000 2.072 36 E HA -0.170 4.181 4.350 0.002 0.000 0.191 36 E C 1.997 178.536 176.600 -0.102 0.000 0.985 36 E CA 0.986 57.345 56.400 -0.068 0.000 0.801 36 E CB -0.118 29.550 29.700 -0.052 0.000 0.750 36 E HN 0.454 nan 8.360 nan 0.000 0.452 37 A N 1.533 124.287 122.820 -0.110 0.000 1.902 37 A HA -0.143 4.179 4.320 0.002 0.000 0.217 37 A C 2.396 179.834 177.584 -0.244 0.000 1.181 37 A CA 1.734 53.671 52.037 -0.166 0.000 0.623 37 A CB -0.661 18.258 19.000 -0.135 0.000 0.818 37 A HN 0.297 nan 8.150 nan 0.000 0.443 38 A N -0.913 121.791 122.820 -0.193 0.000 1.902 38 A HA -0.225 4.096 4.320 0.002 0.000 0.217 38 A C 2.196 179.659 177.584 -0.201 0.000 1.181 38 A CA 1.825 53.735 52.037 -0.212 0.000 0.623 38 A CB -0.582 18.336 19.000 -0.136 0.000 0.818 38 A HN 0.659 nan 8.150 nan 0.000 0.443 39 Q N -0.678 119.033 119.800 -0.148 0.000 2.167 39 Q HA -0.085 4.256 4.340 0.002 0.000 0.202 39 Q C 2.103 178.013 176.000 -0.150 0.000 0.970 39 Q CA 1.326 57.056 55.803 -0.123 0.000 0.855 39 Q CB -0.315 28.371 28.738 -0.087 0.000 0.911 39 Q HN 0.621 nan 8.270 nan 0.000 0.438 40 A N 0.086 122.794 122.820 -0.185 0.000 2.015 40 A HA -0.097 4.224 4.320 0.002 0.000 0.219 40 A C 1.801 179.221 177.584 -0.273 0.000 1.163 40 A CA 1.545 53.463 52.037 -0.199 0.000 0.646 40 A CB -0.191 18.691 19.000 -0.196 0.000 0.806 40 A HN 0.429 nan 8.150 nan 0.000 0.448 41 V N -5.164 114.505 119.914 -0.408 0.000 3.477 41 V HA 0.583 4.705 4.120 0.002 0.000 0.297 41 V C 1.121 177.031 176.094 -0.306 0.000 1.433 41 V CA 0.550 62.539 62.300 -0.518 0.000 1.052 41 V CB -0.619 30.420 31.823 -1.307 0.000 0.895 41 V HN 1.451 nan 8.190 nan 0.000 0.438 42 G N 0.374 109.047 108.800 -0.213 0.000 2.147 42 G HA2 -0.030 3.932 3.960 0.002 0.000 0.244 42 G HA3 -0.030 3.932 3.960 0.002 0.000 0.244 42 G C 0.317 175.168 174.900 -0.081 0.000 1.005 42 G CA 0.454 45.489 45.100 -0.108 0.000 0.713 42 G HN 1.630 nan 8.290 nan 0.000 0.515 43 A N -0.660 122.072 122.820 -0.146 0.000 2.256 43 A HA 0.791 5.112 4.320 0.002 0.000 0.318 43 A C 0.382 177.916 177.584 -0.084 0.000 1.103 43 A CA -0.346 51.641 52.037 -0.084 0.000 0.860 43 A CB 0.703 19.634 19.000 -0.114 0.000 1.182 43 A HN 0.450 nan 8.150 nan 0.000 0.501 44 E N -0.315 119.843 120.200 -0.071 0.000 2.343 44 E HA 0.182 4.533 4.350 0.002 0.000 0.269 44 E C 0.779 177.312 176.600 -0.112 0.000 1.047 44 E CA -0.370 55.993 56.400 -0.061 0.000 0.874 44 E CB 1.583 31.274 29.700 -0.014 0.000 1.033 44 E HN 0.398 nan 8.360 nan 0.000 0.409 45 V N 3.589 123.459 119.914 -0.073 0.000 2.568 45 V HA -0.170 3.951 4.120 0.002 0.000 0.253 45 V C 1.726 177.766 176.094 -0.089 0.000 1.072 45 V CA 2.553 64.808 62.300 -0.074 0.000 1.084 45 V CB -0.556 31.243 31.823 -0.040 0.000 0.676 45 V HN 0.905 nan 8.190 nan 0.000 0.469 46 G N -1.411 107.337 108.800 -0.087 0.000 2.470 46 G HA2 -0.247 3.715 3.960 0.002 0.000 0.220 46 G HA3 -0.247 3.715 3.960 0.002 0.000 0.220 46 G C 1.367 176.034 174.900 -0.387 0.000 1.121 46 G CA 0.684 45.742 45.100 -0.070 0.000 0.766 46 G HN 0.604 nan 8.290 nan 0.000 0.553 47 Q N -0.566 118.856 119.800 -0.630 0.000 2.451 47 Q HA 0.135 4.476 4.340 0.002 0.000 0.206 47 Q C 0.221 176.110 176.000 -0.185 0.000 0.947 47 Q CA -0.081 55.353 55.803 -0.615 0.000 0.937 47 Q CB 0.299 28.776 28.738 -0.435 0.000 1.025 47 Q HN 0.317 nan 8.270 nan 0.000 0.511 48 I N 1.280 121.777 120.570 -0.122 0.000 2.428 48 I HA 0.089 4.260 4.170 0.002 0.000 0.289 48 I C 0.038 176.132 176.117 -0.037 0.000 1.019 48 I CA -0.449 60.821 61.300 -0.048 0.000 1.351 48 I CB 1.160 39.124 38.000 -0.059 0.000 1.412 48 I HN -0.233 nan 8.210 nan 0.000 0.513 49 V N 7.481 127.373 119.914 -0.037 0.000 2.350 49 V HA 0.267 4.388 4.120 0.002 0.000 0.276 49 V C 0.381 176.471 176.094 -0.007 0.000 1.028 49 V CA -0.889 61.395 62.300 -0.026 0.000 0.860 49 V CB 0.939 32.719 31.823 -0.071 0.000 0.990 49 V HN 0.601 nan 8.190 nan 0.000 0.453 50 K N 2.996 123.414 120.400 0.030 0.000 2.211 50 K HA 0.480 4.801 4.320 0.002 0.000 0.275 50 K C -0.213 176.440 176.600 0.088 0.000 1.024 50 K CA -0.209 56.109 56.287 0.051 0.000 0.887 50 K CB 1.328 33.867 32.500 0.065 0.000 1.084 50 K HN 0.582 nan 8.250 nan 0.000 0.463 51 S N 3.943 119.696 115.700 0.087 0.000 2.423 51 S HA 0.321 4.792 4.470 0.002 0.000 0.317 51 S C -0.298 174.400 174.600 0.163 0.000 1.065 51 S CA -0.717 57.562 58.200 0.132 0.000 1.111 51 S CB 0.095 63.364 63.200 0.114 0.000 0.968 51 S HN 0.353 nan 8.310 nan 0.000 0.474 52 L N 3.402 124.778 121.223 0.254 0.000 2.317 52 L HA 0.634 4.975 4.340 0.002 0.000 0.281 52 L C -0.527 176.576 176.870 0.388 0.000 1.024 52 L CA -0.988 54.027 54.840 0.292 0.000 0.810 52 L CB 1.503 43.814 42.059 0.419 0.000 1.240 52 L HN 0.248 nan 8.230 nan 0.000 0.427 53 V N 2.975 122.994 119.914 0.175 0.000 2.435 53 V HA 0.463 4.585 4.120 0.002 0.000 0.290 53 V C -0.526 175.560 176.094 -0.013 0.000 1.030 53 V CA -0.338 62.071 62.300 0.181 0.000 0.881 53 V CB 1.497 33.343 31.823 0.038 0.000 0.983 53 V HN 0.400 nan 8.190 nan 0.000 0.445 54 F N 2.577 122.703 119.950 0.293 0.000 2.551 54 F HA 0.642 5.170 4.527 0.002 0.000 0.316 54 F C -0.051 175.913 175.800 0.274 0.000 1.089 54 F CA -0.887 57.260 58.000 0.245 0.000 0.915 54 F CB 2.261 41.407 39.000 0.243 0.000 1.186 54 F HN 0.166 nan 8.300 nan 0.000 0.456 55 V N 2.528 122.614 119.914 0.287 0.000 2.394 55 V HA 0.708 4.829 4.120 0.002 0.000 0.282 55 V C 0.344 176.615 176.094 0.295 0.000 1.031 55 V CA -0.418 62.026 62.300 0.240 0.000 0.881 55 V CB 1.023 32.913 31.823 0.113 0.000 0.982 55 V HN 0.903 nan 8.190 nan 0.000 0.451 56 G N 2.511 111.528 108.800 0.362 0.000 2.887 56 G HA2 0.471 4.432 3.960 0.002 0.000 0.277 56 G HA3 0.471 4.432 3.960 0.002 0.000 0.277 56 G C 0.352 175.388 174.900 0.227 0.000 1.346 56 G CA -0.221 45.085 45.100 0.343 0.000 1.058 56 G HN 0.524 nan 8.290 nan 0.000 0.535 57 E N -0.170 120.143 120.200 0.187 0.000 2.072 57 E HA -0.051 4.300 4.350 0.002 0.000 0.190 57 E C 1.977 178.649 176.600 0.120 0.000 0.982 57 E CA 0.867 57.342 56.400 0.125 0.000 0.803 57 E CB 0.098 29.856 29.700 0.096 0.000 0.755 57 E HN 0.300 nan 8.360 nan 0.000 0.453 58 K N -0.236 120.258 120.400 0.156 0.000 2.367 58 K HA 0.235 4.556 4.320 0.002 0.000 0.194 58 K C 0.944 177.586 176.600 0.071 0.000 1.027 58 K CA 0.408 56.764 56.287 0.114 0.000 1.075 58 K CB 1.495 34.073 32.500 0.130 0.000 0.845 58 K HN 0.130 nan 8.250 nan 0.000 0.529 59 G N -0.052 108.793 108.800 0.074 0.000 2.323 59 G HA2 0.449 4.410 3.960 0.002 0.000 0.291 59 G HA3 0.449 4.410 3.960 0.002 0.000 0.291 59 G C -1.772 173.062 174.900 -0.111 0.000 1.278 59 G CA -0.310 44.756 45.100 -0.056 0.000 0.860 59 G HN 0.134 nan 8.290 nan 0.000 0.504 60 A N -1.175 121.499 122.820 -0.243 0.000 2.311 60 A HA 0.937 5.258 4.320 0.002 0.000 0.334 60 A C -1.505 175.789 177.584 -0.484 0.000 1.139 60 A CA -0.573 51.373 52.037 -0.151 0.000 0.830 60 A CB 1.080 20.072 19.000 -0.013 0.000 1.234 60 A HN 0.972 nan 8.150 nan 0.000 0.483 61 Y N -0.604 119.838 120.300 0.236 0.000 2.512 61 Y HA 0.568 5.119 4.550 0.002 0.000 0.348 61 Y C -0.456 175.589 175.900 0.242 0.000 0.990 61 Y CA -0.758 57.473 58.100 0.219 0.000 1.033 61 Y CB 2.136 40.789 38.460 0.320 0.000 1.259 61 Y HN 0.607 nan 8.280 nan 0.000 0.461 62 L N 3.262 124.596 121.223 0.185 0.000 2.313 62 L HA 0.635 4.977 4.340 0.002 0.000 0.283 62 L C -1.914 174.941 176.870 -0.025 0.000 1.013 62 L CA -0.556 54.394 54.840 0.182 0.000 0.816 62 L CB 0.197 42.343 42.059 0.145 0.000 1.236 62 L HN 0.446 nan 8.230 nan 0.000 0.419 63 F N 5.756 125.886 119.950 0.301 0.000 2.402 63 F HA 0.490 5.018 4.527 0.002 0.000 0.355 63 F C -0.377 175.526 175.800 0.173 0.000 1.123 63 F CA -0.517 57.625 58.000 0.235 0.000 1.021 63 F CB 1.432 40.528 39.000 0.161 0.000 1.160 63 F HN 0.235 nan 8.300 nan 0.000 0.451 64 L N 5.359 126.719 121.223 0.228 0.000 2.259 64 L HA 0.557 4.898 4.340 0.002 0.000 0.288 64 L C -0.695 176.267 176.870 0.154 0.000 1.051 64 L CA -0.679 54.252 54.840 0.150 0.000 0.824 64 L CB 0.750 42.856 42.059 0.078 0.000 1.206 64 L HN 0.303 nan 8.230 nan 0.000 0.429 65 V N 1.753 121.753 119.914 0.142 0.000 2.628 65 V HA 0.308 4.429 4.120 0.002 0.000 0.306 65 V C 0.364 176.507 176.094 0.082 0.000 1.045 65 V CA -0.608 61.764 62.300 0.120 0.000 0.905 65 V CB 2.000 33.899 31.823 0.126 0.000 0.997 65 V HN 0.771 nan 8.190 nan 0.000 0.436 66 S N 3.007 118.757 115.700 0.082 0.000 2.562 66 S HA 0.232 4.703 4.470 0.002 0.000 0.281 66 S C 1.534 176.163 174.600 0.049 0.000 1.333 66 S CA 0.220 58.463 58.200 0.072 0.000 1.052 66 S CB 1.101 64.374 63.200 0.121 0.000 0.884 66 S HN 1.110 nan 8.310 nan 0.000 0.506 67 G N 3.683 112.493 108.800 0.018 0.000 2.501 67 G HA2 -0.192 3.769 3.960 0.002 0.000 0.220 67 G HA3 -0.192 3.769 3.960 0.002 0.000 0.220 67 G C 1.219 176.129 174.900 0.016 0.000 1.114 67 G CA 0.978 46.082 45.100 0.006 0.000 0.757 67 G HN 0.876 nan 8.290 nan 0.000 0.559 68 K N -0.593 119.828 120.400 0.036 0.000 2.444 68 K HA 0.160 4.481 4.320 0.002 0.000 0.193 68 K C 0.003 176.628 176.600 0.041 0.000 1.024 68 K CA -0.152 56.161 56.287 0.042 0.000 1.077 68 K CB 0.239 32.781 32.500 0.070 0.000 0.833 68 K HN 0.071 nan 8.250 nan 0.000 0.517 69 N N 1.413 120.139 118.700 0.043 0.000 2.362 69 N HA 0.250 4.991 4.740 0.002 0.000 0.299 69 N C -1.416 174.111 175.510 0.029 0.000 1.170 69 N CA -0.769 52.303 53.050 0.035 0.000 0.825 69 N CB 1.856 40.368 38.487 0.043 0.000 1.299 69 N HN 0.008 nan 8.380 nan 0.000 0.502 70 R N 0.820 121.330 120.500 0.016 0.000 2.445 70 R HA 0.428 4.769 4.340 0.002 0.000 0.308 70 R C -1.081 175.213 176.300 -0.010 0.000 0.961 70 R CA -0.709 55.398 56.100 0.010 0.000 0.862 70 R CB 0.392 30.694 30.300 0.003 0.000 1.144 70 R HN 0.513 nan 8.270 nan 0.000 0.447 71 L N 3.452 124.666 121.223 -0.014 0.000 2.462 71 L HA 0.193 4.535 4.340 0.002 0.000 0.272 71 L C -0.392 176.390 176.870 -0.147 0.000 1.166 71 L CA 0.744 55.527 54.840 -0.094 0.000 0.880 71 L CB 0.523 42.502 42.059 -0.132 0.000 1.142 71 L HN 0.674 nan 8.230 nan 0.000 0.473 72 D N 4.344 124.635 120.400 -0.181 0.000 2.365 72 D HA -0.002 4.640 4.640 0.002 0.000 0.237 72 D C 0.987 177.116 176.300 -0.285 0.000 1.190 72 D CA -0.388 53.507 54.000 -0.177 0.000 0.867 72 D CB 1.140 41.861 40.800 -0.131 0.000 1.050 72 D HN 0.680 nan 8.370 nan 0.000 0.491 73 L N 5.295 126.360 121.223 -0.264 0.000 2.083 73 L HA 0.011 4.352 4.340 0.002 0.000 0.209 73 L C 2.133 178.838 176.870 -0.275 0.000 1.083 73 L CA 2.139 56.777 54.840 -0.336 0.000 0.752 73 L CB -0.643 41.305 42.059 -0.185 0.000 0.899 73 L HN 0.577 nan 8.230 nan 0.000 0.433 74 G N -0.737 107.953 108.800 -0.183 0.000 2.421 74 G HA2 -0.271 3.691 3.960 0.002 0.000 0.216 74 G HA3 -0.271 3.691 3.960 0.002 0.000 0.216 74 G C 1.683 176.480 174.900 -0.171 0.000 1.171 74 G CA 0.843 45.855 45.100 -0.147 0.000 0.775 74 G HN 0.415 nan 8.290 nan 0.000 0.543 75 K N 0.609 120.901 120.400 -0.181 0.000 2.057 75 K HA 0.030 4.351 4.320 0.002 0.000 0.207 75 K C 2.957 179.409 176.600 -0.246 0.000 1.049 75 K CA 0.993 57.176 56.287 -0.174 0.000 0.931 75 K CB -0.243 32.170 32.500 -0.145 0.000 0.714 75 K HN 0.269 nan 8.250 nan 0.000 0.440 76 A N 1.082 123.669 122.820 -0.388 0.000 1.902 76 A HA -0.168 4.153 4.320 0.002 0.000 0.217 76 A C 2.253 179.604 177.584 -0.389 0.000 1.181 76 A CA 2.092 53.801 52.037 -0.546 0.000 0.623 76 A CB -1.027 17.270 19.000 -1.171 0.000 0.818 76 A HN 0.256 nan 8.150 nan 0.000 0.443 77 T N -0.790 113.571 114.554 -0.320 0.000 2.720 77 T HA -0.172 4.179 4.350 0.002 0.000 0.268 77 T C 2.064 176.665 174.700 -0.166 0.000 1.037 77 T CA 1.617 63.590 62.100 -0.212 0.000 1.144 77 T CB -0.233 68.540 68.868 -0.158 0.000 0.864 77 T HN 0.582 nan 8.240 nan 0.000 0.444 78 R N 0.482 120.891 120.500 -0.152 0.000 2.092 78 R HA 0.027 4.368 4.340 0.002 0.000 0.231 78 R C 2.362 178.595 176.300 -0.111 0.000 1.119 78 R CA 0.994 57.029 56.100 -0.108 0.000 0.970 78 R CB -0.389 29.859 30.300 -0.088 0.000 0.864 78 R HN 0.358 nan 8.270 nan 0.000 0.440 79 L N 0.061 121.184 121.223 -0.165 0.000 2.017 79 L HA -0.178 4.163 4.340 0.002 0.000 0.208 79 L C 2.409 179.197 176.870 -0.138 0.000 1.073 79 L CA 1.113 55.851 54.840 -0.171 0.000 0.745 79 L CB -0.358 41.472 42.059 -0.382 0.000 0.894 79 L HN 0.068 nan 8.230 nan 0.000 0.432 80 V N -0.394 119.376 119.914 -0.239 0.000 2.548 80 V HA -0.056 4.065 4.120 0.002 0.000 0.249 80 V C 1.649 177.670 176.094 -0.122 0.000 1.055 80 V CA 1.499 63.655 62.300 -0.240 0.000 1.065 80 V CB -0.674 30.849 31.823 -0.500 0.000 0.681 80 V HN 0.759 nan 8.190 nan 0.000 0.462 81 G N -0.743 107.996 108.800 -0.101 0.000 2.132 81 G HA2 0.015 3.976 3.960 0.002 0.000 0.228 81 G HA3 0.015 3.976 3.960 0.002 0.000 0.228 81 G C 0.279 175.158 174.900 -0.036 0.000 1.000 81 G CA 0.137 45.208 45.100 -0.048 0.000 0.693 81 G HN 1.242 nan 8.290 nan 0.000 0.515 82 G N -0.995 107.772 108.800 -0.055 0.000 2.608 82 G HA2 0.821 4.783 3.960 0.002 0.000 0.291 82 G HA3 0.821 4.783 3.960 0.002 0.000 0.291 82 G C -3.020 171.865 174.900 -0.026 0.000 1.425 82 G CA -0.121 44.967 45.100 -0.019 0.000 0.787 82 G HN 0.357 nan 8.290 nan 0.000 0.484 83 P HA 0.405 nan 4.420 nan 0.000 0.269 83 P C -0.785 176.540 177.300 0.041 0.000 1.215 83 P CA 0.040 63.147 63.100 0.012 0.000 0.780 83 P CB 1.296 33.012 31.700 0.026 0.000 0.898 84 L N 2.073 123.324 121.223 0.046 0.000 2.434 84 L HA 0.592 4.933 4.340 0.002 0.000 0.260 84 L C 0.349 177.327 176.870 0.180 0.000 0.983 84 L CA -0.879 54.038 54.840 0.130 0.000 0.820 84 L CB 2.652 44.748 42.059 0.062 0.000 1.361 84 L HN 0.496 nan 8.230 nan 0.000 0.410 85 R N 1.290 121.943 120.500 0.255 0.000 2.725 85 R HA 0.450 4.792 4.340 0.002 0.000 0.277 85 R C -1.066 175.298 176.300 0.107 0.000 0.987 85 R CA -0.912 55.305 56.100 0.196 0.000 0.901 85 R CB 1.978 32.329 30.300 0.085 0.000 1.207 85 R HN 0.572 nan 8.270 nan 0.000 0.463 86 Q N 1.780 121.521 119.800 -0.098 0.000 2.300 86 Q HA 0.211 4.552 4.340 0.002 0.000 0.280 86 Q C -0.524 175.254 176.000 -0.371 0.000 1.033 86 Q CA 0.034 55.439 55.803 -0.663 0.000 0.903 86 Q CB 0.878 29.390 28.738 -0.377 0.000 1.195 86 Q HN 0.701 nan 8.270 nan 0.000 0.386 87 A N 3.741 126.315 122.820 -0.411 0.000 2.477 87 A HA 0.249 4.570 4.320 0.002 0.000 0.246 87 A C 0.351 177.847 177.584 -0.146 0.000 1.078 87 A CA 0.091 52.016 52.037 -0.188 0.000 0.770 87 A CB 0.194 19.110 19.000 -0.139 0.000 1.011 87 A HN 0.864 nan 8.150 nan 0.000 0.494 88 T N 0.655 115.157 114.554 -0.086 0.000 2.788 88 T HA 0.346 4.697 4.350 0.002 0.000 0.287 88 T C -1.907 172.761 174.700 -0.053 0.000 1.007 88 T CA -1.095 60.967 62.100 -0.063 0.000 1.005 88 T CB 0.399 69.243 68.868 -0.040 0.000 1.012 88 T HN 0.331 nan 8.240 nan 0.000 0.530 89 P HA -0.064 nan 4.420 nan 0.000 0.216 89 P C 1.269 178.555 177.300 -0.024 0.000 1.150 89 P CA 0.997 64.080 63.100 -0.028 0.000 0.837 89 P CB 0.036 31.725 31.700 -0.019 0.000 0.786 90 E N -0.235 119.951 120.200 -0.023 0.000 2.077 90 E HA -0.179 4.172 4.350 0.002 0.000 0.193 90 E C 1.915 178.501 176.600 -0.024 0.000 0.989 90 E CA 1.218 57.605 56.400 -0.021 0.000 0.800 90 E CB -0.790 28.899 29.700 -0.018 0.000 0.746 90 E HN 0.409 nan 8.360 nan 0.000 0.452 91 E N -0.012 120.170 120.200 -0.029 0.000 2.150 91 E HA -0.115 4.236 4.350 0.002 0.000 0.193 91 E C 2.020 178.599 176.600 -0.035 0.000 0.985 91 E CA 0.845 57.228 56.400 -0.029 0.000 0.814 91 E CB 0.057 29.738 29.700 -0.031 0.000 0.752 91 E HN 0.048 nan 8.360 nan 0.000 0.466 92 V N 1.186 121.076 119.914 -0.039 0.000 2.343 92 V HA -0.277 3.844 4.120 0.002 0.000 0.247 92 V C 2.423 178.500 176.094 -0.028 0.000 1.051 92 V CA 1.962 64.239 62.300 -0.039 0.000 1.036 92 V CB -0.439 31.367 31.823 -0.029 0.000 0.654 92 V HN 0.207 nan 8.190 nan 0.000 0.451 93 R N -0.054 120.434 120.500 -0.021 0.000 2.075 93 R HA -0.166 4.175 4.340 0.002 0.000 0.232 93 R C 2.306 178.580 176.300 -0.043 0.000 1.126 93 R CA 1.793 57.877 56.100 -0.027 0.000 0.963 93 R CB -0.177 30.107 30.300 -0.026 0.000 0.858 93 R HN 0.633 nan 8.270 nan 0.000 0.435 94 E N 0.345 120.523 120.200 -0.036 0.000 2.077 94 E HA -0.208 4.144 4.350 0.002 0.000 0.193 94 E C 2.092 178.671 176.600 -0.034 0.000 0.989 94 E CA 1.379 57.759 56.400 -0.034 0.000 0.800 94 E CB -0.073 29.612 29.700 -0.025 0.000 0.746 94 E HN 0.380 nan 8.360 nan 0.000 0.452 95 L N 0.357 121.558 121.223 -0.036 0.000 2.131 95 L HA -0.082 4.259 4.340 0.002 0.000 0.206 95 L C 2.751 179.592 176.870 -0.048 0.000 1.087 95 L CA 1.531 56.350 54.840 -0.036 0.000 0.767 95 L CB -0.298 41.737 42.059 -0.040 0.000 0.917 95 L HN 0.267 nan 8.230 nan 0.000 0.441 96 T N -5.015 109.490 114.554 -0.082 0.000 2.990 96 T HA 0.269 4.620 4.350 0.002 0.000 0.249 96 T C 1.484 176.214 174.700 0.049 0.000 1.039 96 T CA 0.576 62.617 62.100 -0.099 0.000 1.036 96 T CB 0.882 69.566 68.868 -0.308 0.000 0.994 96 T HN 0.384 nan 8.240 nan 0.000 0.489 97 G N 0.811 109.556 108.800 -0.091 0.000 2.175 97 G HA2 -0.130 3.831 3.960 0.002 0.000 0.244 97 G HA3 -0.130 3.831 3.960 0.002 0.000 0.244 97 G C -0.131 174.406 174.900 -0.604 0.000 0.982 97 G CA 0.043 44.941 45.100 -0.338 0.000 0.641 97 G HN 0.573 nan 8.290 nan 0.000 0.527 98 F N 0.382 120.317 119.950 -0.024 0.000 2.611 98 F HA 0.840 5.368 4.527 0.002 0.000 0.324 98 F C 0.464 176.252 175.800 -0.021 0.000 1.061 98 F CA -0.547 57.450 58.000 -0.005 0.000 0.954 98 F CB 1.841 40.854 39.000 0.022 0.000 1.301 98 F HN 0.296 nan 8.300 nan 0.000 0.482 99 A N 1.158 124.097 122.820 0.199 0.000 2.320 99 A HA 0.693 5.014 4.320 0.002 0.000 0.334 99 A C -0.493 177.143 177.584 0.086 0.000 1.147 99 A CA -0.731 51.365 52.037 0.098 0.000 0.820 99 A CB 0.532 19.570 19.000 0.063 0.000 1.218 99 A HN 0.597 nan 8.150 nan 0.000 0.482 100 I N 1.191 121.788 120.570 0.045 0.000 2.906 100 I HA 0.105 4.276 4.170 0.002 0.000 0.302 100 I C 1.519 177.657 176.117 0.034 0.000 1.220 100 I CA 2.566 63.884 61.300 0.030 0.000 1.441 100 I CB -0.572 37.434 38.000 0.009 0.000 1.336 100 I HN 1.198 nan 8.210 nan 0.000 0.565 101 G N 4.987 113.806 108.800 0.031 0.000 2.259 101 G HA2 -0.168 3.793 3.960 0.002 0.000 0.217 101 G HA3 -0.168 3.793 3.960 0.002 0.000 0.217 101 G C 0.756 175.675 174.900 0.032 0.000 1.001 101 G CA -0.025 45.091 45.100 0.026 0.000 0.627 101 G HN 1.087 nan 8.290 nan 0.000 0.501 102 G N -0.219 108.611 108.800 0.049 0.000 4.165 102 G HA2 0.499 4.461 3.960 0.002 0.000 0.287 102 G HA3 0.499 4.461 3.960 0.002 0.000 0.287 102 G C 0.165 175.066 174.900 0.003 0.000 1.019 102 G CA 0.615 45.743 45.100 0.047 0.000 0.806 102 G HN 0.950 nan 8.290 nan 0.000 0.447 103 V N 3.833 123.752 119.914 0.009 0.000 2.485 103 V HA 0.194 4.316 4.120 0.002 0.000 0.287 103 V C -1.388 174.654 176.094 -0.085 0.000 1.022 103 V CA -0.781 61.498 62.300 -0.035 0.000 1.067 103 V CB 1.042 32.881 31.823 0.027 0.000 0.967 103 V HN 0.229 nan 8.190 nan 0.000 0.479 104 P HA 0.372 nan 4.420 nan 0.000 0.280 104 P C -2.399 174.915 177.300 0.023 0.000 1.272 104 P CA -2.048 60.966 63.100 -0.143 0.000 0.819 104 P CB 1.420 32.887 31.700 -0.388 0.000 1.122 105 P HA 0.028 nan 4.420 nan 0.000 0.245 105 P C 0.347 177.507 177.300 -0.233 0.000 1.206 105 P CA 0.597 63.676 63.100 -0.033 0.000 0.781 105 P CB 0.308 32.018 31.700 0.017 0.000 0.994 106 V N -6.408 113.332 119.914 -0.290 0.000 3.181 106 V HA 0.877 4.999 4.120 0.002 0.000 0.308 106 V C 0.725 176.658 176.094 -0.267 0.000 1.214 106 V CA -0.368 61.725 62.300 -0.344 0.000 1.053 106 V CB 0.873 32.576 31.823 -0.200 0.000 1.069 106 V HN 0.118 nan 8.190 nan 0.000 0.441 107 G N -0.161 108.572 108.800 -0.113 0.000 2.141 107 G HA2 -0.191 3.771 3.960 0.002 0.000 0.242 107 G HA3 -0.191 3.771 3.960 0.002 0.000 0.242 107 G C 0.067 175.212 174.900 0.408 0.000 0.982 107 G CA 0.616 45.808 45.100 0.154 0.000 0.662 107 G HN 1.293 nan 8.290 nan 0.000 0.527 108 H N -0.533 118.673 119.070 0.227 0.000 2.581 108 H HA 0.270 4.827 4.556 0.002 0.000 0.369 108 H C 1.452 176.847 175.328 0.112 0.000 1.351 108 H CA -0.366 55.820 56.048 0.230 0.000 1.434 108 H CB 0.450 30.300 29.762 0.148 0.000 1.558 108 H HN 0.051 nan 8.280 nan 0.000 0.608 109 N N -0.110 118.714 118.700 0.206 0.000 2.381 109 N HA -0.049 4.692 4.740 0.002 0.000 0.182 109 N C -0.245 175.314 175.510 0.080 0.000 1.025 109 N CA 0.995 54.097 53.050 0.088 0.000 0.888 109 N CB 0.277 38.783 38.487 0.031 0.000 0.965 109 N HN 0.417 nan 8.380 nan 0.000 0.438 110 T N 1.004 115.626 114.554 0.113 0.000 2.993 110 T HA 0.327 4.678 4.350 0.002 0.000 0.312 110 T C -2.887 171.869 174.700 0.093 0.000 1.115 110 T CA -1.124 61.018 62.100 0.069 0.000 1.027 110 T CB 2.856 71.746 68.868 0.036 0.000 1.116 110 T HN -0.176 nan 8.240 nan 0.000 0.464 111 P HA 0.394 nan 4.420 nan 0.000 0.276 111 P C -0.876 176.429 177.300 0.007 0.000 1.253 111 P CA -0.391 62.716 63.100 0.011 0.000 0.766 111 P CB 0.303 31.993 31.700 -0.017 0.000 0.845 112 L N 6.083 127.326 121.223 0.032 0.000 2.325 112 L HA 0.450 4.792 4.340 0.002 0.000 0.279 112 L C -2.001 174.837 176.870 -0.054 0.000 1.054 112 L CA -2.380 52.454 54.840 -0.011 0.000 0.804 112 L CB 0.816 42.918 42.059 0.072 0.000 1.200 112 L HN 0.160 nan 8.230 nan 0.000 0.436 113 P HA 0.166 nan 4.420 nan 0.000 0.268 113 P C -0.966 176.276 177.300 -0.097 0.000 1.204 113 P CA 0.036 63.090 63.100 -0.076 0.000 0.768 113 P CB 0.908 32.628 31.700 0.033 0.000 0.842 114 A N 2.963 125.625 122.820 -0.264 0.000 2.423 114 A HA 0.782 5.103 4.320 0.002 0.000 0.304 114 A C -1.640 175.554 177.584 -0.649 0.000 1.104 114 A CA -0.477 51.367 52.037 -0.323 0.000 0.757 114 A CB 1.083 19.982 19.000 -0.167 0.000 1.313 114 A HN 0.447 nan 8.150 nan 0.000 0.423 115 Y N -0.524 119.596 120.300 -0.301 0.000 2.462 115 Y HA 0.604 5.155 4.550 0.002 0.000 0.346 115 Y C -0.450 175.407 175.900 -0.071 0.000 0.976 115 Y CA -0.503 57.481 58.100 -0.193 0.000 1.044 115 Y CB 2.298 40.596 38.460 -0.269 0.000 1.230 115 Y HN 0.686 nan 8.280 nan 0.000 0.455 116 L N 3.477 124.761 121.223 0.102 0.000 2.333 116 L HA 0.479 4.820 4.340 0.002 0.000 0.280 116 L C -0.541 176.400 176.870 0.118 0.000 1.004 116 L CA -0.663 54.230 54.840 0.089 0.000 0.820 116 L CB 1.004 43.084 42.059 0.035 0.000 1.247 116 L HN 0.597 nan 8.230 nan 0.000 0.416 117 D N 3.590 124.066 120.400 0.126 0.000 2.451 117 D HA -0.100 4.541 4.640 0.002 0.000 0.254 117 D C 1.155 177.505 176.300 0.084 0.000 1.204 117 D CA 0.574 54.640 54.000 0.110 0.000 0.896 117 D CB 1.067 41.932 40.800 0.108 0.000 1.136 117 D HN 0.785 nan 8.370 nan 0.000 0.499 118 E N 2.539 122.781 120.200 0.069 0.000 2.209 118 E HA -0.244 4.108 4.350 0.002 0.000 0.196 118 E C 0.623 177.247 176.600 0.039 0.000 0.993 118 E CA 0.996 57.424 56.400 0.047 0.000 0.819 118 E CB 0.026 29.747 29.700 0.035 0.000 0.745 118 E HN 0.380 nan 8.360 nan 0.000 0.477 119 D N 0.875 121.307 120.400 0.052 0.000 2.310 119 D HA -0.067 4.574 4.640 0.002 0.000 0.212 119 D C 1.879 178.238 176.300 0.097 0.000 0.965 119 D CA 0.602 54.630 54.000 0.047 0.000 0.879 119 D CB -0.047 40.796 40.800 0.072 0.000 0.921 119 D HN 0.304 nan 8.370 nan 0.000 0.510 120 L N 0.076 121.383 121.223 0.139 0.000 2.275 120 L HA -0.080 4.261 4.340 0.002 0.000 0.215 120 L C 2.182 179.148 176.870 0.161 0.000 1.119 120 L CA 0.391 55.360 54.840 0.214 0.000 0.790 120 L CB -0.158 41.978 42.059 0.129 0.000 0.919 120 L HN 0.030 nan 8.230 nan 0.000 0.443 121 L N -0.469 120.790 121.223 0.060 0.000 2.551 121 L HA -0.054 4.287 4.340 0.002 0.000 0.228 121 L C 2.235 179.080 176.870 -0.042 0.000 1.153 121 L CA 0.548 55.399 54.840 0.019 0.000 0.851 121 L CB -0.569 41.494 42.059 0.007 0.000 0.959 121 L HN 0.279 nan 8.230 nan 0.000 0.451 122 G N -1.464 107.247 108.800 -0.148 0.000 2.813 122 G HA2 -0.083 3.879 3.960 0.002 0.000 0.209 122 G HA3 -0.083 3.879 3.960 0.002 0.000 0.209 122 G C -0.005 174.636 174.900 -0.432 0.000 1.150 122 G CA -0.034 44.868 45.100 -0.331 0.000 0.785 122 G HN 0.173 nan 8.290 nan 0.000 0.535 123 Y N -0.275 120.031 120.300 0.009 0.000 2.409 123 Y HA 0.357 4.908 4.550 0.002 0.000 0.339 123 Y C -1.222 174.679 175.900 0.002 0.000 1.033 123 Y CA -2.552 55.554 58.100 0.011 0.000 1.094 123 Y CB 2.175 40.645 38.460 0.017 0.000 1.210 123 Y HN -0.146 nan 8.280 nan 0.000 0.456 124 P HA -0.074 nan 4.420 nan 0.000 0.217 124 P C -0.599 176.736 177.300 0.058 0.000 1.151 124 P CA 1.262 64.411 63.100 0.082 0.000 0.828 124 P CB 0.955 32.695 31.700 0.067 0.000 0.788 125 E N -0.707 119.529 120.200 0.059 0.000 2.340 125 E HA 0.441 4.793 4.350 0.002 0.000 0.273 125 E C -0.944 175.611 176.600 -0.075 0.000 0.891 125 E CA -1.038 55.330 56.400 -0.053 0.000 0.757 125 E CB 3.074 32.702 29.700 -0.120 0.000 1.231 125 E HN -0.186 nan 8.360 nan 0.000 0.439 126 V N -1.813 117.991 119.914 -0.184 0.000 3.141 126 V HA 0.709 4.830 4.120 0.002 0.000 0.312 126 V C -1.628 174.274 176.094 -0.321 0.000 1.157 126 V CA -0.952 61.251 62.300 -0.161 0.000 1.041 126 V CB 1.488 33.253 31.823 -0.097 0.000 1.071 126 V HN 0.674 nan 8.190 nan 0.000 0.441 127 W N 0.785 121.941 121.300 -0.239 0.000 2.600 127 W HA 0.882 5.543 4.660 0.001 0.000 0.325 127 W C 0.068 176.363 176.519 -0.373 0.000 1.034 127 W CA -0.095 57.068 57.345 -0.302 0.000 1.226 127 W CB 2.135 31.471 29.460 -0.207 0.000 1.379 127 W HN 0.997 nan 8.180 nan 0.000 0.466 128 A N 1.851 124.409 122.820 -0.437 0.000 2.350 128 A HA 0.932 5.253 4.320 0.002 0.000 0.318 128 A C -0.357 177.053 177.584 -0.289 0.000 1.132 128 A CA -0.834 50.949 52.037 -0.424 0.000 0.811 128 A CB 0.756 19.366 19.000 -0.651 0.000 1.313 128 A HN 0.808 nan 8.150 nan 0.000 0.454 129 A N -0.375 122.379 122.820 -0.109 0.000 2.445 129 A HA 0.482 4.803 4.320 0.002 0.000 0.242 129 A C 1.017 178.655 177.584 0.091 0.000 1.075 129 A CA 0.336 52.368 52.037 -0.008 0.000 0.777 129 A CB -0.119 18.872 19.000 -0.015 0.000 1.013 129 A HN 1.793 nan 8.150 nan 0.000 0.493 130 G N -0.203 108.676 108.800 0.132 0.000 3.605 130 G HA2 0.475 4.436 3.960 0.002 0.000 0.277 130 G HA3 0.475 4.436 3.960 0.002 0.000 0.277 130 G C 0.911 175.846 174.900 0.058 0.000 1.093 130 G CA 0.518 45.728 45.100 0.184 0.000 0.821 130 G HN 2.196 nan 8.290 nan 0.000 0.532 131 G N -0.604 108.169 108.800 -0.045 0.000 2.218 131 G HA2 -0.055 3.906 3.960 0.002 0.000 0.216 131 G HA3 -0.055 3.906 3.960 0.002 0.000 0.216 131 G C 0.395 175.418 174.900 0.204 0.000 0.994 131 G CA 0.608 45.709 45.100 0.001 0.000 0.637 131 G HN 1.624 nan 8.290 nan 0.000 0.505 132 T N -3.163 111.463 114.554 0.120 0.000 2.816 132 T HA 0.738 5.089 4.350 0.002 0.000 0.299 132 T C -2.462 172.277 174.700 0.066 0.000 1.230 132 T CA -0.441 61.725 62.100 0.110 0.000 1.007 132 T CB 2.635 71.564 68.868 0.101 0.000 1.289 132 T HN -0.004 nan 8.240 nan 0.000 0.508 133 P HA 0.195 nan 4.420 nan 0.000 0.247 133 P C 0.585 177.895 177.300 0.017 0.000 1.225 133 P CA 0.116 63.233 63.100 0.028 0.000 0.768 133 P CB 0.175 31.889 31.700 0.024 0.000 1.020 134 R N -1.106 119.410 120.500 0.027 0.000 2.487 134 R HA 0.357 4.698 4.340 0.002 0.000 0.272 134 R C 0.580 176.897 176.300 0.030 0.000 0.928 134 R CA -0.061 56.050 56.100 0.018 0.000 1.077 134 R CB 1.025 31.338 30.300 0.021 0.000 1.265 134 R HN 0.073 nan 8.270 nan 0.000 0.537 135 A N 1.516 124.367 122.820 0.052 0.000 2.305 135 A HA 0.763 5.085 4.320 0.002 0.000 0.322 135 A C -0.500 177.147 177.584 0.105 0.000 1.187 135 A CA -0.314 51.775 52.037 0.086 0.000 0.825 135 A CB 0.878 19.941 19.000 0.104 0.000 1.164 135 A HN 0.112 nan 8.150 nan 0.000 0.498 136 L N 1.138 122.459 121.223 0.165 0.000 2.409 136 L HA 0.754 5.096 4.340 0.002 0.000 0.255 136 L C -1.094 176.007 176.870 0.385 0.000 1.027 136 L CA -0.713 54.260 54.840 0.222 0.000 0.834 136 L CB 2.396 44.591 42.059 0.227 0.000 1.426 136 L HN 0.860 nan 8.230 nan 0.000 0.411 137 F N -0.933 119.140 119.950 0.205 0.000 2.591 137 F HA 0.700 5.228 4.527 0.002 0.000 0.309 137 F C -0.694 175.024 175.800 -0.137 0.000 1.098 137 F CA -0.966 57.071 58.000 0.063 0.000 0.937 137 F CB 1.509 40.485 39.000 -0.039 0.000 1.250 137 F HN 0.306 nan 8.300 nan 0.000 0.447 138 R N 2.391 122.604 120.500 -0.477 0.000 2.349 138 R HA 0.856 5.197 4.340 0.002 0.000 0.299 138 R C -1.195 174.861 176.300 -0.407 0.000 1.027 138 R CA -0.395 55.100 56.100 -1.009 0.000 0.958 138 R CB 1.181 30.567 30.300 -1.523 0.000 1.047 138 R HN 1.114 nan 8.270 nan 0.000 0.468 139 A N 1.878 124.469 122.820 -0.382 0.000 2.606 139 A HA 0.404 4.725 4.320 0.002 0.000 0.293 139 A C -0.702 176.805 177.584 -0.129 0.000 1.082 139 A CA -0.783 51.170 52.037 -0.139 0.000 0.685 139 A CB 1.432 20.421 19.000 -0.018 0.000 1.284 139 A HN 0.778 nan 8.150 nan 0.000 0.408 140 T N -0.865 113.667 114.554 -0.036 0.000 2.882 140 T HA 0.509 4.861 4.350 0.002 0.000 0.287 140 T C -2.005 172.684 174.700 -0.018 0.000 1.014 140 T CA -1.270 60.820 62.100 -0.017 0.000 1.049 140 T CB 0.855 69.739 68.868 0.026 0.000 1.001 140 T HN 0.214 nan 8.240 nan 0.000 0.525 141 P HA -0.019 nan 4.420 nan 0.000 0.216 141 P C 1.350 178.649 177.300 -0.001 0.000 1.150 141 P CA 0.906 64.009 63.100 0.005 0.000 0.837 141 P CB 0.059 31.782 31.700 0.037 0.000 0.786 142 K N -0.110 120.299 120.400 0.014 0.000 2.097 142 K HA -0.128 4.193 4.320 0.002 0.000 0.206 142 K C 1.964 178.576 176.600 0.020 0.000 1.049 142 K CA 1.365 57.665 56.287 0.022 0.000 0.933 142 K CB -0.559 31.965 32.500 0.040 0.000 0.717 142 K HN 0.224 nan 8.250 nan 0.000 0.442 143 E N -0.231 119.982 120.200 0.021 0.000 2.106 143 E HA -0.157 4.194 4.350 0.002 0.000 0.192 143 E C 1.728 178.206 176.600 -0.204 0.000 0.984 143 E CA 0.729 57.109 56.400 -0.032 0.000 0.806 143 E CB -0.073 29.649 29.700 0.037 0.000 0.750 143 E HN 0.076 nan 8.360 nan 0.000 0.458 144 L N 0.964 122.117 121.223 -0.117 0.000 2.083 144 L HA -0.148 4.193 4.340 0.002 0.000 0.209 144 L C 1.950 178.750 176.870 -0.116 0.000 1.083 144 L CA 1.463 56.232 54.840 -0.118 0.000 0.752 144 L CB -0.270 41.744 42.059 -0.075 0.000 0.899 144 L HN 0.120 nan 8.230 nan 0.000 0.433 145 L N -0.707 120.470 121.223 -0.076 0.000 2.017 145 L HA -0.197 4.144 4.340 0.002 0.000 0.208 145 L C 2.652 179.478 176.870 -0.072 0.000 1.073 145 L CA 1.303 56.107 54.840 -0.060 0.000 0.745 145 L CB -0.863 41.180 42.059 -0.027 0.000 0.894 145 L HN 0.373 nan 8.230 nan 0.000 0.432 146 A N -0.238 122.540 122.820 -0.070 0.000 1.972 146 A HA -0.162 4.159 4.320 0.002 0.000 0.219 146 A C 2.215 179.726 177.584 -0.122 0.000 1.169 146 A CA 1.396 53.419 52.037 -0.024 0.000 0.635 146 A CB -0.632 18.453 19.000 0.142 0.000 0.810 146 A HN 0.383 nan 8.150 nan 0.000 0.446 147 L N -0.496 120.528 121.223 -0.332 0.000 2.217 147 L HA -0.091 4.250 4.340 0.002 0.000 0.211 147 L C 2.562 179.328 176.870 -0.173 0.000 1.107 147 L CA 1.671 56.303 54.840 -0.346 0.000 0.783 147 L CB -0.177 41.610 42.059 -0.452 0.000 0.919 147 L HN 0.665 nan 8.230 nan 0.000 0.442 148 T N -5.789 108.683 114.554 -0.137 0.000 2.971 148 T HA 0.244 4.596 4.350 0.002 0.000 0.252 148 T C 1.436 176.077 174.700 -0.098 0.000 1.022 148 T CA 0.410 62.442 62.100 -0.113 0.000 0.980 148 T CB 0.782 69.587 68.868 -0.104 0.000 1.044 148 T HN 0.294 nan 8.240 nan 0.000 0.501 149 G N 1.931 110.681 108.800 -0.084 0.000 2.168 149 G HA2 -0.063 3.899 3.960 0.002 0.000 0.257 149 G HA3 -0.063 3.899 3.960 0.002 0.000 0.257 149 G C 0.363 175.195 174.900 -0.112 0.000 0.997 149 G CA 0.090 45.143 45.100 -0.078 0.000 0.708 149 G HN 1.224 nan 8.290 nan 0.000 0.520 150 A N -0.368 122.379 122.820 -0.122 0.000 2.425 150 A HA 0.594 4.915 4.320 0.002 0.000 0.242 150 A C 0.728 178.216 177.584 -0.160 0.000 1.077 150 A CA 0.761 52.695 52.037 -0.171 0.000 0.781 150 A CB 0.256 19.181 19.000 -0.125 0.000 1.020 150 A HN 1.277 nan 8.150 nan 0.000 0.494 151 Q N 1.127 120.778 119.800 -0.248 0.000 2.256 151 Q HA 0.580 4.921 4.340 0.002 0.000 0.257 151 Q C -1.025 174.965 176.000 -0.017 0.000 0.936 151 Q CA -0.886 54.836 55.803 -0.135 0.000 0.903 151 Q CB 1.285 29.923 28.738 -0.167 0.000 1.263 151 Q HN 0.339 nan 8.270 nan 0.000 0.440 152 V N 2.091 122.015 119.914 0.017 0.000 2.585 152 V HA 0.464 4.585 4.120 0.002 0.000 0.296 152 V C 0.144 176.296 176.094 0.095 0.000 1.035 152 V CA 0.615 62.947 62.300 0.052 0.000 1.084 152 V CB 0.212 32.054 31.823 0.031 0.000 0.953 152 V HN 0.933 nan 8.190 nan 0.000 0.483 153 A N 3.791 126.682 122.820 0.118 0.000 2.606 153 A HA 0.614 4.936 4.320 0.002 0.000 0.293 153 A C -1.044 176.591 177.584 0.085 0.000 1.082 153 A CA -0.716 51.394 52.037 0.122 0.000 0.685 153 A CB 1.567 20.690 19.000 0.206 0.000 1.284 153 A HN 0.725 nan 8.150 nan 0.000 0.408 154 D N 1.183 121.615 120.400 0.052 0.000 2.365 154 D HA 0.441 5.083 4.640 0.002 0.000 0.237 154 D C 0.332 176.641 176.300 0.015 0.000 1.190 154 D CA 0.062 54.078 54.000 0.027 0.000 0.867 154 D CB 0.178 40.983 40.800 0.009 0.000 1.050 154 D HN 0.355 nan 8.370 nan 0.000 0.491 155 L N 3.061 124.299 121.223 0.026 0.000 2.672 155 L HA 0.136 4.477 4.340 0.002 0.000 0.236 155 L C 1.165 178.015 176.870 -0.034 0.000 1.092 155 L CA -0.252 54.587 54.840 -0.001 0.000 0.887 155 L CB -0.137 41.966 42.059 0.074 0.000 1.168 155 L HN 0.337 nan 8.230 nan 0.000 0.502 156 K N 0.467 120.861 120.400 -0.010 0.000 2.202 156 K HA 0.112 4.433 4.320 0.002 0.000 0.264 156 K C 0.265 176.847 176.600 -0.030 0.000 1.010 156 K CA -0.306 55.972 56.287 -0.014 0.000 0.940 156 K CB 1.163 33.668 32.500 0.008 0.000 0.983 156 K HN -0.012 nan 8.250 nan 0.000 0.475 157 E N 1.275 121.457 120.200 -0.030 0.000 2.152 157 E HA -0.066 4.286 4.350 0.002 0.000 0.192 157 E C 1.062 177.650 176.600 -0.020 0.000 0.983 157 E CA 0.744 57.125 56.400 -0.032 0.000 0.818 157 E CB -0.020 29.662 29.700 -0.029 0.000 0.758 157 E HN 0.794 nan 8.360 nan 0.000 0.467 158 G N 0.000 108.794 108.800 -0.010 0.000 5.446 158 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 158 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 158 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925