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 3cnm_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTSENRAQVA ARQHNRKIVE QYMHTRGEAR LKRHLLFTED GVGGLWTTDS DATA SEQUENCE GQPIAIRGRE KLGEHAVWSL QCFPDWVWTD IQIFETQDPN WFWVECRGEG DATA SEQUENCE AIVFPGYPRG QYRNHFLHSF RFENGLIKEQ REFMNPCEQF RSLGIEVPEV DATA SEQUENCE RRDGLPS 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.510 175.510 -0.001 0.000 1.280 9 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 10 T N -3.067 111.487 114.554 -0.000 0.000 2.918 10 T HA 0.473 4.823 4.350 -0.000 0.000 0.286 10 T C 1.330 176.030 174.700 -0.000 0.000 1.026 10 T CA -0.214 61.886 62.100 -0.000 0.000 1.031 10 T CB 1.737 70.605 68.868 0.000 0.000 1.046 10 T HN 0.088 nan 8.240 nan 0.000 0.479 11 S N 0.676 116.376 115.700 -0.000 0.000 2.481 11 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 11 S C 1.175 175.775 174.600 -0.000 0.000 0.996 11 S CA 0.647 58.847 58.200 -0.001 0.000 0.942 11 S CB -0.543 62.656 63.200 -0.001 0.000 0.768 11 S HN 0.769 nan 8.310 nan 0.000 0.520 12 E N 2.486 122.687 120.200 0.001 0.000 2.021 12 E HA 0.081 4.431 4.350 -0.000 0.000 0.189 12 E C 2.066 178.668 176.600 0.003 0.000 0.980 12 E CA 1.123 57.524 56.400 0.002 0.000 0.803 12 E CB -0.493 29.209 29.700 0.004 0.000 0.766 12 E HN 0.456 nan 8.360 nan 0.000 0.449 13 N N 0.862 119.564 118.700 0.002 0.000 2.149 13 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 13 N C 1.734 177.245 175.510 0.002 0.000 1.019 13 N CA 0.924 53.975 53.050 0.002 0.000 0.857 13 N CB -0.213 38.275 38.487 0.001 0.000 0.997 13 N HN 0.057 nan 8.380 nan 0.000 0.426 14 R N 0.759 121.260 120.500 0.001 0.000 2.091 14 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 14 R C 2.260 178.560 176.300 -0.001 0.000 1.136 14 R CA 1.393 57.493 56.100 0.000 0.000 0.959 14 R CB -0.329 29.970 30.300 -0.001 0.000 0.856 14 R HN 0.227 nan 8.270 nan 0.000 0.437 15 A N 0.788 123.607 122.820 -0.002 0.000 1.892 15 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 15 A C 2.012 179.596 177.584 -0.001 0.000 1.188 15 A CA 1.470 53.505 52.037 -0.004 0.000 0.631 15 A CB -0.459 18.539 19.000 -0.003 0.000 0.822 15 A HN 0.332 nan 8.150 nan 0.000 0.447 16 Q N -0.626 119.176 119.800 0.004 0.000 2.079 16 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 16 Q C 2.291 178.297 176.000 0.010 0.000 0.974 16 Q CA 1.564 57.372 55.803 0.008 0.000 0.840 16 Q CB -0.530 28.213 28.738 0.008 0.000 0.898 16 Q HN 0.499 nan 8.270 nan 0.000 0.430 17 V N 1.303 121.222 119.914 0.008 0.000 2.427 17 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 17 V C 2.365 178.468 176.094 0.016 0.000 1.051 17 V CA 1.726 64.032 62.300 0.011 0.000 1.048 17 V CB -0.883 30.944 31.823 0.007 0.000 0.666 17 V HN 0.342 nan 8.190 nan 0.000 0.456 18 A N -0.123 122.703 122.820 0.010 0.000 1.902 18 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 18 A C 2.422 180.019 177.584 0.022 0.000 1.181 18 A CA 2.004 54.049 52.037 0.012 0.000 0.623 18 A CB -0.744 18.256 19.000 -0.000 0.000 0.818 18 A HN 0.555 nan 8.150 nan 0.000 0.443 19 A N -0.335 122.490 122.820 0.009 0.000 1.877 19 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 19 A C 2.270 179.872 177.584 0.029 0.000 1.186 19 A CA 1.750 53.789 52.037 0.004 0.000 0.620 19 A CB -0.516 18.483 19.000 -0.002 0.000 0.822 19 A HN 0.541 nan 8.150 nan 0.000 0.443 20 R N -0.413 120.116 120.500 0.049 0.000 2.096 20 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 20 R C 2.333 178.697 176.300 0.107 0.000 1.127 20 R CA 1.770 57.942 56.100 0.120 0.000 0.968 20 R CB -0.286 30.062 30.300 0.080 0.000 0.861 20 R HN 0.716 nan 8.270 nan 0.000 0.440 21 Q N -1.272 118.557 119.800 0.049 0.000 2.084 21 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 21 Q C 1.986 177.960 176.000 -0.044 0.000 0.978 21 Q CA 1.935 57.744 55.803 0.010 0.000 0.844 21 Q CB -0.244 28.501 28.738 0.011 0.000 0.898 21 Q HN 0.579 nan 8.270 nan 0.000 0.426 22 H N 0.928 119.929 119.070 -0.116 0.000 2.357 22 H HA -0.064 4.492 4.556 -0.000 0.000 0.301 22 H C 1.701 176.862 175.328 -0.279 0.000 1.082 22 H CA 1.726 57.682 56.048 -0.152 0.000 1.342 22 H CB 0.159 29.852 29.762 -0.115 0.000 1.389 22 H HN 0.153 nan 8.280 nan 0.000 0.511 23 N N 0.511 119.014 118.700 -0.328 0.000 2.120 23 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 23 N C 2.039 176.936 175.510 -1.021 0.000 1.024 23 N CA 1.351 53.849 53.050 -0.920 0.000 0.852 23 N CB -0.433 37.336 38.487 -1.197 0.000 1.003 23 N HN 0.450 nan 8.380 nan 0.000 0.424 24 R N 1.340 121.415 120.500 -0.709 0.000 2.096 24 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 24 R C 1.619 177.658 176.300 -0.436 0.000 1.127 24 R CA 1.179 56.910 56.100 -0.615 0.000 0.968 24 R CB 0.132 30.332 30.300 -0.167 0.000 0.861 24 R HN 0.016 nan 8.270 nan 0.000 0.440 25 K N 0.479 120.662 120.400 -0.361 0.000 2.097 25 K HA -0.112 4.207 4.320 -0.000 0.000 0.206 25 K C 2.014 178.436 176.600 -0.296 0.000 1.049 25 K CA 0.994 57.107 56.287 -0.290 0.000 0.933 25 K CB -0.150 32.188 32.500 -0.270 0.000 0.717 25 K HN 0.299 nan 8.250 nan 0.000 0.442 26 I N 0.871 121.219 120.570 -0.369 0.000 2.353 26 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 26 I C 2.384 178.357 176.117 -0.241 0.000 1.119 26 I CA 0.828 61.992 61.300 -0.226 0.000 1.417 26 I CB -0.932 37.029 38.000 -0.066 0.000 1.078 26 I HN -0.169 nan 8.210 nan 0.000 0.421 27 V N 1.034 120.698 119.914 -0.417 0.000 2.343 27 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 27 V C 2.424 178.303 176.094 -0.359 0.000 1.051 27 V CA 1.626 63.540 62.300 -0.644 0.000 1.036 27 V CB -0.691 30.643 31.823 -0.816 0.000 0.654 27 V HN 0.411 nan 8.190 nan 0.000 0.451 28 E N -0.265 119.802 120.200 -0.221 0.000 2.058 28 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 28 E C 2.371 179.023 176.600 0.086 0.000 0.997 28 E CA 1.531 57.922 56.400 -0.014 0.000 0.801 28 E CB -0.193 29.481 29.700 -0.044 0.000 0.746 28 E HN 0.654 nan 8.360 nan 0.000 0.450 29 Q N -0.235 119.561 119.800 -0.008 0.000 2.061 29 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 29 Q C 2.029 178.077 176.000 0.080 0.000 0.984 29 Q CA 1.594 57.416 55.803 0.032 0.000 0.846 29 Q CB -0.281 28.445 28.738 -0.021 0.000 0.902 29 Q HN 0.394 nan 8.270 nan 0.000 0.421 30 Y N 0.565 120.804 120.300 -0.102 0.000 2.097 30 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 30 Y C 2.137 178.014 175.900 -0.038 0.000 1.152 30 Y CA 1.398 59.455 58.100 -0.071 0.000 1.136 30 Y CB 0.070 38.420 38.460 -0.183 0.000 0.975 30 Y HN 0.101 nan 8.280 nan 0.000 0.498 31 M N -0.722 118.945 119.600 0.111 0.000 2.374 31 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 31 M C 1.274 177.486 176.300 -0.147 0.000 1.067 31 M CA 1.509 56.753 55.300 -0.094 0.000 1.103 31 M CB -1.065 31.375 32.600 -0.266 0.000 1.402 31 M HN 0.415 nan 8.290 nan 0.000 0.444 32 H N -0.885 118.242 119.070 0.094 0.000 2.551 32 H HA 0.198 4.754 4.556 -0.000 0.000 0.271 32 H C 0.033 175.408 175.328 0.078 0.000 0.984 32 H CA 0.115 56.215 56.048 0.086 0.000 1.164 32 H CB 0.194 29.974 29.762 0.030 0.000 1.437 32 H HN 0.153 nan 8.280 nan 0.000 0.550 33 T N 2.668 117.300 114.554 0.131 0.000 2.799 33 T HA 0.259 4.609 4.350 -0.000 0.000 0.296 33 T C 0.700 175.454 174.700 0.090 0.000 0.947 33 T CA 0.177 62.325 62.100 0.080 0.000 1.141 33 T CB 0.907 69.775 68.868 0.001 0.000 0.891 33 T HN 0.274 nan 8.240 nan 0.000 0.533 34 R N 1.317 121.857 120.500 0.068 0.000 2.799 34 R HA 0.659 4.999 4.340 -0.000 0.000 0.270 34 R C 0.759 177.085 176.300 0.043 0.000 1.010 34 R CA -0.573 55.557 56.100 0.049 0.000 0.916 34 R CB 1.861 32.182 30.300 0.035 0.000 1.228 34 R HN 0.849 nan 8.270 nan 0.000 0.469 35 G N 1.215 110.039 108.800 0.040 0.000 2.564 35 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.273 35 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.273 35 G C 0.524 175.448 174.900 0.039 0.000 1.242 35 G CA 0.321 45.443 45.100 0.036 0.000 0.951 35 G HN 0.624 nan 8.290 nan 0.000 0.564 36 E N 0.498 120.718 120.200 0.034 0.000 2.268 36 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 36 E C 2.853 179.480 176.600 0.044 0.000 0.995 36 E CA 1.435 57.857 56.400 0.037 0.000 0.836 36 E CB -0.600 29.118 29.700 0.030 0.000 0.763 36 E HN 0.896 nan 8.360 nan 0.000 0.491 37 A N 1.317 124.161 122.820 0.041 0.000 2.076 37 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 37 A C 2.095 179.710 177.584 0.052 0.000 1.160 37 A CA 1.094 53.156 52.037 0.042 0.000 0.653 37 A CB -0.458 18.563 19.000 0.035 0.000 0.801 37 A HN 0.120 nan 8.150 nan 0.000 0.455 38 R N -0.517 120.018 120.500 0.058 0.000 2.159 38 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 38 R C 1.617 177.983 176.300 0.111 0.000 1.131 38 R CA 1.254 57.397 56.100 0.072 0.000 0.982 38 R CB -0.475 29.868 30.300 0.071 0.000 0.868 38 R HN 0.549 nan 8.270 nan 0.000 0.453 39 L N 0.300 121.588 121.223 0.108 0.000 2.362 39 L HA -0.141 4.199 4.340 -0.000 0.000 0.219 39 L C 1.349 178.371 176.870 0.252 0.000 1.134 39 L CA 1.289 56.218 54.840 0.147 0.000 0.807 39 L CB -0.096 42.026 42.059 0.105 0.000 0.927 39 L HN 0.118 nan 8.230 nan 0.000 0.447 40 K N -0.846 119.652 120.400 0.164 0.000 2.438 40 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 40 K C 1.607 178.177 176.600 -0.050 0.000 1.033 40 K CA -0.229 56.078 56.287 0.034 0.000 1.089 40 K CB 0.538 33.031 32.500 -0.012 0.000 0.857 40 K HN 0.046 nan 8.250 nan 0.000 0.522 41 R N 1.436 121.995 120.500 0.100 0.000 2.152 41 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 41 R C 2.083 178.533 176.300 0.251 0.000 1.117 41 R CA 1.586 57.751 56.100 0.110 0.000 0.981 41 R CB -0.096 30.235 30.300 0.052 0.000 0.870 41 R HN 0.423 nan 8.270 nan 0.000 0.451 42 H N -0.315 118.885 119.070 0.216 0.000 2.521 42 H HA -0.073 4.482 4.556 -0.000 0.000 0.286 42 H C 1.771 177.274 175.328 0.293 0.000 1.034 42 H CA 0.772 56.968 56.048 0.246 0.000 1.278 42 H CB -0.451 29.348 29.762 0.060 0.000 1.386 42 H HN 0.278 nan 8.280 nan 0.000 0.567 43 L N 0.819 121.857 121.223 -0.309 0.000 2.456 43 L HA -0.071 4.269 4.340 -0.000 0.000 0.224 43 L C 2.204 179.109 176.870 0.058 0.000 1.148 43 L CA 0.390 55.147 54.840 -0.139 0.000 0.825 43 L CB -0.252 41.682 42.059 -0.208 0.000 0.937 43 L HN 0.208 nan 8.230 nan 0.000 0.450 44 L N -1.379 119.926 121.223 0.136 0.000 2.610 44 L HA 0.024 4.364 4.340 -0.000 0.000 0.232 44 L C 0.354 177.201 176.870 -0.039 0.000 1.149 44 L CA 0.164 55.037 54.840 0.055 0.000 0.872 44 L CB -0.279 41.798 42.059 0.030 0.000 0.992 44 L HN 0.053 nan 8.230 nan 0.000 0.447 45 F N -0.191 119.787 119.950 0.046 0.000 2.399 45 F HA 0.241 4.767 4.527 -0.000 0.000 0.328 45 F C 1.345 177.160 175.800 0.024 0.000 1.084 45 F CA -1.022 56.991 58.000 0.022 0.000 1.053 45 F CB 1.116 40.146 39.000 0.050 0.000 1.209 45 F HN -0.150 nan 8.300 nan 0.000 0.502 46 T N -1.745 112.920 114.554 0.185 0.000 2.855 46 T HA 0.029 4.379 4.350 -0.000 0.000 0.314 46 T C 0.971 175.755 174.700 0.140 0.000 1.077 46 T CA -0.495 61.679 62.100 0.123 0.000 1.095 46 T CB 0.895 69.808 68.868 0.076 0.000 0.987 46 T HN 0.680 nan 8.240 nan 0.000 0.546 47 E N 0.825 121.082 120.200 0.095 0.000 2.160 47 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 47 E C 1.391 178.029 176.600 0.063 0.000 0.991 47 E CA 1.677 58.125 56.400 0.081 0.000 0.810 47 E CB -0.236 29.499 29.700 0.057 0.000 0.742 47 E HN 0.891 nan 8.360 nan 0.000 0.466 48 D N -1.423 119.011 120.400 0.056 0.000 2.342 48 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 48 D C 0.729 177.057 176.300 0.046 0.000 1.101 48 D CA 0.069 54.092 54.000 0.037 0.000 0.837 48 D CB -0.483 40.333 40.800 0.027 0.000 0.938 48 D HN 0.098 nan 8.370 nan 0.000 0.508 49 G N -0.131 108.724 108.800 0.092 0.000 2.594 49 G HA2 0.414 4.374 3.960 -0.000 0.000 0.243 49 G HA3 0.414 4.374 3.960 -0.000 0.000 0.243 49 G C -0.393 174.549 174.900 0.070 0.000 1.229 49 G CA -0.353 44.840 45.100 0.156 0.000 0.843 49 G HN 0.116 nan 8.290 nan 0.000 0.578 50 V N 0.428 120.404 119.914 0.103 0.000 2.604 50 V HA 0.830 4.950 4.120 -0.000 0.000 0.305 50 V C 0.683 176.821 176.094 0.073 0.000 1.043 50 V CA -0.050 62.272 62.300 0.038 0.000 0.888 50 V CB 1.609 33.478 31.823 0.076 0.000 0.995 50 V HN 1.136 nan 8.190 nan 0.000 0.429 51 G N 1.272 110.064 108.800 -0.013 0.000 2.605 51 G HA2 0.910 4.870 3.960 -0.000 0.000 0.296 51 G HA3 0.910 4.870 3.960 -0.000 0.000 0.296 51 G C -0.375 174.604 174.900 0.131 0.000 1.304 51 G CA -0.199 44.939 45.100 0.062 0.000 0.941 51 G HN 1.363 nan 8.290 nan 0.000 0.475 52 G N -1.431 107.499 108.800 0.217 0.000 2.352 52 G HA2 0.486 4.446 3.960 -0.000 0.000 0.283 52 G HA3 0.486 4.446 3.960 -0.000 0.000 0.283 52 G C -2.027 173.071 174.900 0.329 0.000 1.308 52 G CA -0.418 44.795 45.100 0.189 0.000 0.892 52 G HN 1.417 nan 8.290 nan 0.000 0.504 53 L N 0.743 122.073 121.223 0.180 0.000 2.265 53 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 53 L C 0.386 177.281 176.870 0.041 0.000 1.033 53 L CA -0.720 54.204 54.840 0.139 0.000 0.814 53 L CB 0.740 42.857 42.059 0.095 0.000 1.203 53 L HN 0.689 nan 8.230 nan 0.000 0.423 54 W N 3.179 124.273 121.300 -0.342 0.000 3.278 54 W HA 0.120 4.780 4.660 -0.000 0.000 0.308 54 W C 0.109 176.509 176.519 -0.199 0.000 1.253 54 W CA 0.222 57.344 57.345 -0.371 0.000 1.759 54 W CB 0.502 29.497 29.460 -0.775 0.000 1.093 54 W HN 0.597 nan 8.180 nan 0.000 0.648 55 T N -0.896 113.662 114.554 0.007 0.000 3.060 55 T HA 0.355 4.705 4.350 -0.000 0.000 0.367 55 T C -0.056 174.654 174.700 0.017 0.000 1.229 55 T CA -0.331 61.801 62.100 0.054 0.000 1.104 55 T CB 1.113 70.044 68.868 0.105 0.000 1.083 55 T HN -0.104 nan 8.240 nan 0.000 0.524 56 T N -0.840 113.714 114.554 -0.001 0.000 2.940 56 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 56 T C 0.853 175.582 174.700 0.047 0.000 1.045 56 T CA -0.391 61.715 62.100 0.010 0.000 1.018 56 T CB 1.709 70.564 68.868 -0.021 0.000 1.151 56 T HN 0.366 nan 8.240 nan 0.000 0.529 57 D N 0.553 121.016 120.400 0.103 0.000 2.219 57 D HA -0.151 4.488 4.640 -0.000 0.000 0.205 57 D C 2.022 178.386 176.300 0.106 0.000 0.970 57 D CA 1.374 55.483 54.000 0.182 0.000 0.851 57 D CB -0.319 40.696 40.800 0.357 0.000 0.943 57 D HN 0.534 nan 8.370 nan 0.000 0.488 58 S N -1.135 114.599 115.700 0.056 0.000 2.453 58 S HA 0.163 4.633 4.470 -0.000 0.000 0.231 58 S C 2.126 176.730 174.600 0.007 0.000 1.005 58 S CA 0.612 58.824 58.200 0.021 0.000 0.949 58 S CB -0.621 62.573 63.200 -0.009 0.000 0.774 58 S HN 0.727 nan 8.310 nan 0.000 0.510 59 G N 0.144 108.947 108.800 0.005 0.000 2.205 59 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.261 59 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.261 59 G C -0.083 174.789 174.900 -0.048 0.000 0.980 59 G CA 0.328 45.426 45.100 -0.003 0.000 0.632 59 G HN 0.576 nan 8.290 nan 0.000 0.533 60 Q N 0.462 120.210 119.800 -0.086 0.000 2.266 60 Q HA 0.518 4.858 4.340 -0.000 0.000 0.261 60 Q C -2.516 173.324 176.000 -0.267 0.000 0.985 60 Q CA -2.065 53.642 55.803 -0.160 0.000 0.873 60 Q CB 1.619 30.273 28.738 -0.139 0.000 1.306 60 Q HN 0.168 nan 8.270 nan 0.000 0.447 61 P HA 0.071 nan 4.420 nan 0.000 0.269 61 P C -0.499 176.499 177.300 -0.503 0.000 1.215 61 P CA -0.139 62.522 63.100 -0.732 0.000 0.780 61 P CB 0.459 31.207 31.700 -1.587 0.000 0.898 62 I N 1.804 122.132 120.570 -0.403 0.000 2.310 62 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 62 I C 0.505 176.436 176.117 -0.310 0.000 1.073 62 I CA -1.110 60.018 61.300 -0.286 0.000 1.216 62 I CB -0.548 37.343 38.000 -0.181 0.000 1.415 62 I HN 0.236 nan 8.210 nan 0.000 0.480 63 A N 7.619 130.246 122.820 -0.323 0.000 2.305 63 A HA 0.860 5.180 4.320 -0.000 0.000 0.322 63 A C -0.261 177.235 177.584 -0.148 0.000 1.187 63 A CA -0.448 51.468 52.037 -0.202 0.000 0.825 63 A CB 0.642 19.531 19.000 -0.185 0.000 1.164 63 A HN 0.545 nan 8.150 nan 0.000 0.498 64 I N 2.156 122.651 120.570 -0.124 0.000 2.362 64 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 64 I C 0.297 176.343 176.117 -0.119 0.000 0.994 64 I CA -0.172 61.029 61.300 -0.165 0.000 1.158 64 I CB 1.572 39.414 38.000 -0.263 0.000 1.315 64 I HN 0.578 nan 8.210 nan 0.000 0.451 65 R N 4.762 125.204 120.500 -0.096 0.000 2.310 65 R HA 0.696 5.036 4.340 -0.000 0.000 0.324 65 R C -0.356 175.903 176.300 -0.068 0.000 0.955 65 R CA -0.626 55.435 56.100 -0.064 0.000 0.830 65 R CB 1.827 32.102 30.300 -0.040 0.000 1.154 65 R HN 0.953 nan 8.270 nan 0.000 0.458 66 G N 1.903 110.662 108.800 -0.068 0.000 2.770 66 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 66 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 66 G C 0.222 175.080 174.900 -0.071 0.000 1.180 66 G CA -0.541 44.530 45.100 -0.048 0.000 0.767 66 G HN 0.680 nan 8.290 nan 0.000 0.646 67 R N 0.541 121.035 120.500 -0.010 0.000 2.103 67 R HA -0.161 4.178 4.340 -0.000 0.000 0.242 67 R C 2.287 178.583 176.300 -0.008 0.000 1.142 67 R CA 2.460 58.585 56.100 0.041 0.000 0.960 67 R CB -0.196 30.191 30.300 0.145 0.000 0.858 67 R HN 0.743 nan 8.270 nan 0.000 0.439 68 E N 0.037 120.221 120.200 -0.027 0.000 2.051 68 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 68 E C 1.791 178.315 176.600 -0.127 0.000 0.991 68 E CA 1.307 57.660 56.400 -0.080 0.000 0.799 68 E CB 0.205 29.882 29.700 -0.038 0.000 0.748 68 E HN 0.083 nan 8.360 nan 0.000 0.449 69 K N 0.333 120.674 120.400 -0.097 0.000 2.097 69 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 69 K C 2.235 178.771 176.600 -0.106 0.000 1.049 69 K CA 0.834 57.064 56.287 -0.095 0.000 0.933 69 K CB -0.479 31.968 32.500 -0.088 0.000 0.717 69 K HN 0.266 nan 8.250 nan 0.000 0.442 70 L N 0.062 121.194 121.223 -0.151 0.000 2.042 70 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 70 L C 2.454 179.255 176.870 -0.115 0.000 1.076 70 L CA 1.632 56.383 54.840 -0.148 0.000 0.749 70 L CB -0.834 41.048 42.059 -0.295 0.000 0.893 70 L HN 0.284 nan 8.230 nan 0.000 0.432 71 G N -0.760 107.820 108.800 -0.367 0.000 2.408 71 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.217 71 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.217 71 G C 1.398 176.171 174.900 -0.213 0.000 1.150 71 G CA 0.512 45.248 45.100 -0.607 0.000 0.776 71 G HN 0.421 nan 8.290 nan 0.000 0.542 72 E N -0.318 119.797 120.200 -0.141 0.000 2.077 72 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 72 E C 2.128 178.752 176.600 0.041 0.000 0.989 72 E CA 1.176 57.553 56.400 -0.039 0.000 0.800 72 E CB -0.254 29.422 29.700 -0.040 0.000 0.746 72 E HN 0.661 nan 8.360 nan 0.000 0.452 73 H N 0.530 119.585 119.070 -0.025 0.000 2.387 73 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 73 H C 1.855 177.289 175.328 0.178 0.000 1.090 73 H CA 1.649 57.726 56.048 0.048 0.000 1.332 73 H CB -0.047 29.715 29.762 -0.000 0.000 1.386 73 H HN 0.159 nan 8.280 nan 0.000 0.516 74 A N -0.036 122.865 122.820 0.134 0.000 1.969 74 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 74 A C 2.622 180.242 177.584 0.060 0.000 1.169 74 A CA 1.355 53.457 52.037 0.108 0.000 0.635 74 A CB -0.819 18.261 19.000 0.134 0.000 0.810 74 A HN 0.338 nan 8.150 nan 0.000 0.445 75 V N -1.782 118.165 119.914 0.054 0.000 2.255 75 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 75 V C 2.193 178.310 176.094 0.040 0.000 1.051 75 V CA 2.131 64.456 62.300 0.042 0.000 1.018 75 V CB -1.065 30.781 31.823 0.038 0.000 0.641 75 V HN 0.900 nan 8.190 nan 0.000 0.445 76 W N 0.716 121.929 121.300 -0.146 0.000 2.355 76 W HA -0.251 4.409 4.660 -0.000 0.000 0.309 76 W C 2.965 179.370 176.519 -0.190 0.000 1.206 76 W CA 2.132 59.362 57.345 -0.190 0.000 1.284 76 W CB -0.378 28.936 29.460 -0.244 0.000 1.145 76 W HN 0.186 nan 8.180 nan 0.000 0.502 77 S N 0.074 115.729 115.700 -0.075 0.000 2.382 77 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 77 S C 1.901 176.422 174.600 -0.131 0.000 1.027 77 S CA 1.493 59.595 58.200 -0.162 0.000 0.991 77 S CB -0.725 62.522 63.200 0.078 0.000 0.823 77 S HN 0.271 nan 8.310 nan 0.000 0.469 78 L N 1.936 123.115 121.223 -0.073 0.000 2.131 78 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 78 L C 2.531 179.335 176.870 -0.110 0.000 1.092 78 L CA 2.141 56.956 54.840 -0.043 0.000 0.759 78 L CB -0.882 41.174 42.059 -0.004 0.000 0.903 78 L HN 0.502 nan 8.230 nan 0.000 0.435 79 Q N -1.910 117.764 119.800 -0.211 0.000 2.096 79 Q HA -0.171 4.169 4.340 -0.000 0.000 0.197 79 Q C 2.212 178.003 176.000 -0.348 0.000 0.964 79 Q CA 1.865 57.525 55.803 -0.238 0.000 0.838 79 Q CB -0.101 28.494 28.738 -0.237 0.000 0.906 79 Q HN 0.595 nan 8.270 nan 0.000 0.444 80 C N -0.208 118.709 119.300 -0.639 0.000 2.495 80 C HA 0.132 4.592 4.460 -0.000 0.000 0.275 80 C C 0.380 174.904 174.990 -0.777 0.000 1.392 80 C CA -0.086 58.432 59.018 -0.832 0.000 1.766 80 C CB -0.471 26.392 27.740 -1.462 0.000 1.933 80 C HN 0.393 nan 8.230 nan 0.000 0.519 81 F N 0.890 120.725 119.950 -0.191 0.000 2.622 81 F HA 0.288 4.815 4.527 -0.000 0.000 0.338 81 F C -1.574 174.229 175.800 0.005 0.000 1.334 81 F CA -1.521 56.450 58.000 -0.050 0.000 1.179 81 F CB 0.442 39.350 39.000 -0.153 0.000 1.471 81 F HN 0.011 nan 8.300 nan 0.000 0.576 82 P HA -0.123 nan 4.420 nan 0.000 0.223 82 P C 0.377 177.731 177.300 0.091 0.000 1.151 82 P CA 1.405 64.544 63.100 0.066 0.000 0.787 82 P CB 0.228 31.939 31.700 0.018 0.000 0.788 83 D N -3.582 116.897 120.400 0.131 0.000 2.599 83 D HA -0.034 4.606 4.640 -0.000 0.000 0.249 83 D C -0.039 176.308 176.300 0.079 0.000 1.313 83 D CA -0.875 53.174 54.000 0.080 0.000 0.815 83 D CB -1.128 39.699 40.800 0.045 0.000 1.077 83 D HN 0.162 nan 8.370 nan 0.000 0.492 84 W N 2.420 123.669 121.300 -0.084 0.000 2.295 84 W HA 0.317 4.977 4.660 -0.000 0.000 0.335 84 W C -0.747 175.590 176.519 -0.303 0.000 1.351 84 W CA 0.034 57.246 57.345 -0.222 0.000 1.273 84 W CB 1.007 30.273 29.460 -0.323 0.000 1.214 84 W HN -0.107 nan 8.180 nan 0.000 0.563 85 V N 4.286 123.621 119.914 -0.966 0.000 2.789 85 V HA 0.543 4.662 4.120 -0.000 0.000 0.311 85 V C -1.232 174.292 176.094 -0.950 0.000 1.073 85 V CA -1.507 60.353 62.300 -0.733 0.000 0.921 85 V CB 1.121 32.718 31.823 -0.378 0.000 1.009 85 V HN 0.566 nan 8.190 nan 0.000 0.426 86 W N 2.172 123.251 121.300 -0.369 0.000 2.376 86 W HA 0.748 5.408 4.660 -0.000 0.000 0.322 86 W C 0.606 177.005 176.519 -0.200 0.000 1.160 86 W CA 0.172 57.361 57.345 -0.259 0.000 1.218 86 W CB 1.930 31.305 29.460 -0.141 0.000 1.205 86 W HN 0.974 nan 8.180 nan 0.000 0.559 87 T N -1.796 112.821 114.554 0.105 0.000 2.812 87 T HA 0.324 4.674 4.350 -0.000 0.000 0.294 87 T C -0.370 174.380 174.700 0.083 0.000 1.159 87 T CA -0.787 61.343 62.100 0.049 0.000 1.008 87 T CB 1.492 70.353 68.868 -0.012 0.000 1.289 87 T HN 0.456 nan 8.240 nan 0.000 0.514 88 D N -0.155 120.282 120.400 0.060 0.000 2.697 88 D HA -0.147 4.492 4.640 -0.000 0.000 0.235 88 D C -0.623 175.730 176.300 0.089 0.000 1.167 88 D CA 0.425 54.464 54.000 0.065 0.000 0.656 88 D CB -1.545 39.286 40.800 0.053 0.000 1.025 88 D HN 0.682 nan 8.370 nan 0.000 0.419 89 I N 0.924 121.538 120.570 0.072 0.000 2.416 89 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 89 I C 0.816 176.954 176.117 0.034 0.000 1.051 89 I CA 0.034 61.370 61.300 0.059 0.000 1.375 89 I CB 1.156 39.155 38.000 -0.001 0.000 1.407 89 I HN 0.131 nan 8.210 nan 0.000 0.516 90 Q N 7.220 127.037 119.800 0.029 0.000 2.325 90 Q HA 0.558 4.898 4.340 -0.000 0.000 0.270 90 Q C -1.351 174.505 176.000 -0.240 0.000 1.020 90 Q CA -0.599 55.123 55.803 -0.136 0.000 0.785 90 Q CB 1.685 30.321 28.738 -0.170 0.000 1.259 90 Q HN 0.601 nan 8.270 nan 0.000 0.452 91 I N 4.439 124.839 120.570 -0.283 0.000 2.331 91 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 91 I C -0.898 175.032 176.117 -0.312 0.000 0.998 91 I CA -0.604 60.608 61.300 -0.147 0.000 1.267 91 I CB 0.716 38.708 38.000 -0.013 0.000 1.386 91 I HN 0.579 nan 8.210 nan 0.000 0.476 92 F N 4.725 124.827 119.950 0.252 0.000 2.361 92 F HA 0.350 4.877 4.527 -0.000 0.000 0.364 92 F C 0.740 176.642 175.800 0.171 0.000 1.117 92 F CA -0.723 57.394 58.000 0.196 0.000 1.071 92 F CB 0.678 39.788 39.000 0.183 0.000 1.188 92 F HN 0.441 nan 8.300 nan 0.000 0.464 93 E N 1.214 121.510 120.200 0.160 0.000 2.392 93 E HA 0.368 4.718 4.350 -0.000 0.000 0.259 93 E C 0.248 176.783 176.600 -0.108 0.000 1.108 93 E CA -0.243 56.042 56.400 -0.192 0.000 0.916 93 E CB 0.949 30.573 29.700 -0.126 0.000 0.989 93 E HN 0.653 nan 8.360 nan 0.000 0.432 94 T N -2.492 111.920 114.554 -0.236 0.000 2.742 94 T HA 0.047 4.397 4.350 -0.000 0.000 0.282 94 T C 0.890 175.526 174.700 -0.105 0.000 1.025 94 T CA -0.826 61.208 62.100 -0.110 0.000 1.020 94 T CB 1.322 70.142 68.868 -0.081 0.000 1.317 94 T HN 0.506 nan 8.240 nan 0.000 0.538 95 Q N 0.337 120.095 119.800 -0.071 0.000 2.291 95 Q HA -0.064 4.276 4.340 -0.000 0.000 0.205 95 Q C 0.000 175.989 176.000 -0.019 0.000 0.970 95 Q CA 1.146 56.922 55.803 -0.045 0.000 0.876 95 Q CB -0.543 28.172 28.738 -0.039 0.000 0.935 95 Q HN 0.705 nan 8.270 nan 0.000 0.455 96 D N 2.318 122.720 120.400 0.003 0.000 2.313 96 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 96 D C -1.806 174.512 176.300 0.030 0.000 1.142 96 D CA -2.479 51.564 54.000 0.072 0.000 0.847 96 D CB 1.685 42.604 40.800 0.199 0.000 1.082 96 D HN -0.080 nan 8.370 nan 0.000 0.480 97 P HA -0.046 nan 4.420 nan 0.000 0.225 97 P C 0.369 177.734 177.300 0.107 0.000 1.148 97 P CA 0.605 63.713 63.100 0.014 0.000 0.779 97 P CB 0.415 32.134 31.700 0.032 0.000 0.780 98 N N -2.135 116.670 118.700 0.174 0.000 2.235 98 N HA 0.018 4.758 4.740 -0.000 0.000 0.209 98 N C -0.562 175.216 175.510 0.447 0.000 1.122 98 N CA 0.154 53.380 53.050 0.294 0.000 0.845 98 N CB 0.172 38.791 38.487 0.219 0.000 1.004 98 N HN 0.192 nan 8.380 nan 0.000 0.499 99 W N 0.760 122.158 121.300 0.164 0.000 2.715 99 W HA 0.417 5.077 4.660 -0.000 0.000 0.331 99 W C -1.746 174.759 176.519 -0.023 0.000 1.031 99 W CA -1.090 56.339 57.345 0.141 0.000 1.237 99 W CB 0.318 29.812 29.460 0.056 0.000 1.378 99 W HN -0.262 nan 8.180 nan 0.000 0.454 100 F N 3.587 123.836 119.950 0.497 0.000 2.577 100 F HA 0.531 5.058 4.527 -0.000 0.000 0.318 100 F C -0.701 175.249 175.800 0.249 0.000 1.065 100 F CA -0.778 57.441 58.000 0.365 0.000 0.929 100 F CB 1.421 40.589 39.000 0.279 0.000 1.237 100 F HN 0.075 nan 8.300 nan 0.000 0.468 101 W N 1.343 122.962 121.300 0.531 0.000 2.689 101 W HA 0.797 5.457 4.660 -0.000 0.000 0.340 101 W C -1.355 175.497 176.519 0.554 0.000 1.060 101 W CA -0.846 56.777 57.345 0.464 0.000 1.218 101 W CB 1.815 31.413 29.460 0.229 0.000 1.410 101 W HN 0.137 nan 8.180 nan 0.000 0.528 102 V N 1.688 122.035 119.914 0.721 0.000 2.588 102 V HA 0.351 4.471 4.120 -0.000 0.000 0.304 102 V C -0.666 175.767 176.094 0.565 0.000 1.042 102 V CA -1.244 61.393 62.300 0.561 0.000 0.877 102 V CB 1.698 33.754 31.823 0.388 0.000 0.996 102 V HN 0.541 nan 8.190 nan 0.000 0.425 103 E N 3.413 123.936 120.200 0.538 0.000 2.171 103 E HA 0.719 5.069 4.350 -0.000 0.000 0.271 103 E C -0.804 176.028 176.600 0.387 0.000 0.916 103 E CA -0.367 56.318 56.400 0.475 0.000 0.774 103 E CB 1.783 31.786 29.700 0.504 0.000 1.128 103 E HN 0.998 nan 8.360 nan 0.000 0.403 104 C N 2.082 121.643 119.300 0.434 0.000 3.314 104 C HA 0.701 5.161 4.460 -0.000 0.000 0.344 104 C C -1.207 174.069 174.990 0.477 0.000 1.461 104 C CA -1.113 58.124 59.018 0.365 0.000 1.249 104 C CB 1.255 29.157 27.740 0.271 0.000 1.632 104 C HN 0.701 nan 8.230 nan 0.000 0.452 105 R N 0.677 121.394 120.500 0.362 0.000 2.758 105 R HA 0.868 5.208 4.340 -0.000 0.000 0.265 105 R C 0.022 176.583 176.300 0.435 0.000 1.016 105 R CA 0.003 56.324 56.100 0.368 0.000 1.040 105 R CB 1.324 31.692 30.300 0.112 0.000 1.152 105 R HN 1.414 nan 8.270 nan 0.000 0.503 106 G N -0.214 108.800 108.800 0.357 0.000 2.706 106 G HA2 0.543 4.503 3.960 -0.000 0.000 0.297 106 G HA3 0.543 4.503 3.960 -0.000 0.000 0.297 106 G C -1.453 173.005 174.900 -0.737 0.000 1.403 106 G CA -0.574 44.339 45.100 -0.311 0.000 0.954 106 G HN 0.578 nan 8.290 nan 0.000 0.500 107 E N -0.214 119.092 120.200 -1.490 0.000 2.392 107 E HA 0.776 5.126 4.350 -0.000 0.000 0.279 107 E C -0.348 175.742 176.600 -0.850 0.000 0.964 107 E CA -0.811 55.038 56.400 -0.917 0.000 0.777 107 E CB 2.100 31.571 29.700 -0.381 0.000 1.249 107 E HN 1.586 nan 8.360 nan 0.000 0.449 108 G N 0.252 108.979 108.800 -0.121 0.000 2.322 108 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 108 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 108 G C -1.219 173.869 174.900 0.312 0.000 1.369 108 G CA -0.464 44.731 45.100 0.158 0.000 0.821 108 G HN 0.805 nan 8.290 nan 0.000 0.536 109 A N -0.560 122.403 122.820 0.238 0.000 2.445 109 A HA 0.635 4.955 4.320 -0.000 0.000 0.242 109 A C 0.041 177.774 177.584 0.249 0.000 1.075 109 A CA 0.042 52.195 52.037 0.193 0.000 0.777 109 A CB 0.401 19.465 19.000 0.106 0.000 1.013 109 A HN 1.447 nan 8.150 nan 0.000 0.493 110 I N 2.296 122.941 120.570 0.124 0.000 2.406 110 I HA 0.513 4.682 4.170 -0.000 0.000 0.290 110 I C -1.154 174.876 176.117 -0.144 0.000 0.999 110 I CA -0.620 60.633 61.300 -0.078 0.000 1.124 110 I CB 1.661 39.544 38.000 -0.195 0.000 1.289 110 I HN 0.276 nan 8.210 nan 0.000 0.441 111 V N 8.312 128.120 119.914 -0.178 0.000 2.383 111 V HA 0.365 4.485 4.120 -0.000 0.000 0.264 111 V C -0.387 175.745 176.094 0.064 0.000 1.001 111 V CA -0.371 61.894 62.300 -0.059 0.000 0.828 111 V CB 0.206 31.980 31.823 -0.082 0.000 1.069 111 V HN 0.518 nan 8.190 nan 0.000 0.451 112 F N 2.856 122.717 119.950 -0.148 0.000 2.425 112 F HA 0.528 5.055 4.527 -0.000 0.000 0.331 112 F C -1.812 174.017 175.800 0.048 0.000 1.085 112 F CA -2.728 55.235 58.000 -0.063 0.000 1.028 112 F CB 2.235 41.274 39.000 0.066 0.000 1.177 112 F HN 0.244 nan 8.300 nan 0.000 0.487 113 P HA 0.085 nan 4.420 nan 0.000 0.263 113 P C 0.356 177.698 177.300 0.070 0.000 1.195 113 P CA 0.883 64.031 63.100 0.080 0.000 0.762 113 P CB 0.450 32.170 31.700 0.034 0.000 0.799 114 G N 1.324 110.111 108.800 -0.020 0.000 2.162 114 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 114 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 114 G C -0.359 174.332 174.900 -0.348 0.000 0.976 114 G CA -0.261 44.729 45.100 -0.183 0.000 0.655 114 G HN 0.487 nan 8.290 nan 0.000 0.533 115 Y N 0.156 120.493 120.300 0.061 0.000 2.499 115 Y HA 0.562 5.111 4.550 -0.000 0.000 0.347 115 Y C -1.899 174.012 175.900 0.018 0.000 0.987 115 Y CA -2.363 55.761 58.100 0.040 0.000 1.044 115 Y CB 1.804 40.292 38.460 0.046 0.000 1.245 115 Y HN -0.016 nan 8.280 nan 0.000 0.461 116 P HA 0.035 nan 4.420 nan 0.000 0.266 116 P C -0.504 176.840 177.300 0.073 0.000 1.195 116 P CA -0.346 62.810 63.100 0.094 0.000 0.768 116 P CB 0.660 32.405 31.700 0.075 0.000 0.838 117 R N 1.120 121.647 120.500 0.045 0.000 2.585 117 R HA 0.357 4.697 4.340 -0.000 0.000 0.275 117 R C 0.397 176.711 176.300 0.023 0.000 1.018 117 R CA 0.615 56.729 56.100 0.024 0.000 1.072 117 R CB -0.214 30.098 30.300 0.021 0.000 0.953 117 R HN 0.755 nan 8.270 nan 0.000 0.419 118 G N 1.809 110.617 108.800 0.013 0.000 2.818 118 G HA2 0.293 4.252 3.960 -0.000 0.000 0.286 118 G HA3 0.293 4.252 3.960 -0.000 0.000 0.286 118 G C -1.693 173.253 174.900 0.076 0.000 1.364 118 G CA -0.546 44.574 45.100 0.033 0.000 0.938 118 G HN 0.500 nan 8.290 nan 0.000 0.490 119 Q N -0.376 119.483 119.800 0.100 0.000 2.348 119 Q HA 0.499 4.839 4.340 -0.000 0.000 0.265 119 Q C -1.847 174.290 176.000 0.229 0.000 0.998 119 Q CA -0.759 55.130 55.803 0.143 0.000 0.831 119 Q CB 1.119 29.912 28.738 0.091 0.000 1.251 119 Q HN 0.495 nan 8.270 nan 0.000 0.456 120 Y N 3.937 124.331 120.300 0.155 0.000 2.330 120 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 120 Y C -1.046 175.001 175.900 0.245 0.000 1.036 120 Y CA -0.927 57.300 58.100 0.213 0.000 1.125 120 Y CB 0.931 39.582 38.460 0.318 0.000 1.194 120 Y HN 0.665 nan 8.280 nan 0.000 0.469 121 R N 4.740 125.248 120.500 0.014 0.000 2.686 121 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 121 R C -1.351 174.852 176.300 -0.161 0.000 0.978 121 R CA -0.950 55.079 56.100 -0.119 0.000 0.897 121 R CB 2.260 32.547 30.300 -0.021 0.000 1.192 121 R HN 0.841 nan 8.270 nan 0.000 0.457 122 N N -0.670 117.986 118.700 -0.073 0.000 2.825 122 N HA 0.182 4.922 4.740 -0.000 0.000 0.253 122 N C -1.810 173.732 175.510 0.053 0.000 1.426 122 N CA -0.735 52.255 53.050 -0.099 0.000 0.851 122 N CB 2.148 40.412 38.487 -0.370 0.000 1.470 122 N HN 0.538 nan 8.380 nan 0.000 0.517 123 H N 0.685 119.645 119.070 -0.184 0.000 2.459 123 H HA 0.448 5.003 4.556 -0.000 0.000 0.332 123 H C -1.253 173.956 175.328 -0.199 0.000 1.094 123 H CA -0.506 55.528 56.048 -0.025 0.000 1.224 123 H CB 0.648 30.401 29.762 -0.013 0.000 1.449 123 H HN 0.259 nan 8.280 nan 0.000 0.484 124 F N 4.185 124.385 119.950 0.417 0.000 2.546 124 F HA 0.401 4.928 4.527 -0.000 0.000 0.320 124 F C -0.796 175.123 175.800 0.198 0.000 1.076 124 F CA -0.831 57.316 58.000 0.245 0.000 0.928 124 F CB 1.658 40.825 39.000 0.279 0.000 1.189 124 F HN 0.290 nan 8.300 nan 0.000 0.465 125 L N 3.400 124.805 121.223 0.303 0.000 2.356 125 L HA 0.500 4.840 4.340 -0.000 0.000 0.277 125 L C -0.776 176.294 176.870 0.333 0.000 0.996 125 L CA -0.650 54.398 54.840 0.347 0.000 0.822 125 L CB 1.653 43.864 42.059 0.254 0.000 1.256 125 L HN 0.571 nan 8.230 nan 0.000 0.413 126 H N 1.304 120.582 119.070 0.347 0.000 2.524 126 H HA 0.363 4.919 4.556 -0.000 0.000 0.353 126 H C -0.840 174.414 175.328 -0.123 0.000 1.136 126 H CA -0.479 55.590 56.048 0.035 0.000 1.193 126 H CB 2.619 32.238 29.762 -0.240 0.000 1.558 126 H HN 0.457 nan 8.280 nan 0.000 0.515 127 S N 3.127 118.569 115.700 -0.430 0.000 2.449 127 S HA 0.515 4.985 4.470 -0.000 0.000 0.310 127 S C -1.231 172.878 174.600 -0.818 0.000 1.096 127 S CA -0.613 57.064 58.200 -0.872 0.000 1.095 127 S CB -0.012 62.578 63.200 -1.016 0.000 1.007 127 S HN 0.385 nan 8.310 nan 0.000 0.474 128 F N 3.952 123.682 119.950 -0.366 0.000 2.499 128 F HA 0.533 5.060 4.527 -0.000 0.000 0.333 128 F C 0.585 176.192 175.800 -0.321 0.000 1.138 128 F CA -0.738 57.039 58.000 -0.372 0.000 0.945 128 F CB 1.707 40.560 39.000 -0.245 0.000 1.181 128 F HN 0.359 nan 8.300 nan 0.000 0.435 129 R N 3.181 123.422 120.500 -0.433 0.000 2.445 129 R HA 0.631 4.971 4.340 -0.000 0.000 0.308 129 R C -1.439 174.659 176.300 -0.337 0.000 0.961 129 R CA -0.779 55.077 56.100 -0.407 0.000 0.862 129 R CB 1.889 31.754 30.300 -0.726 0.000 1.144 129 R HN 0.457 nan 8.270 nan 0.000 0.447 130 F N 0.638 120.527 119.950 -0.103 0.000 2.523 130 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 130 F C 0.379 176.155 175.800 -0.040 0.000 1.061 130 F CA -0.551 57.417 58.000 -0.053 0.000 0.967 130 F CB 1.983 40.992 39.000 0.014 0.000 1.218 130 F HN 0.380 nan 8.300 nan 0.000 0.480 131 E N 1.638 121.927 120.200 0.148 0.000 2.291 131 E HA 0.215 4.564 4.350 -0.000 0.000 0.276 131 E C -0.954 175.705 176.600 0.099 0.000 0.896 131 E CA -0.574 55.882 56.400 0.092 0.000 0.774 131 E CB 0.948 30.668 29.700 0.033 0.000 1.227 131 E HN 0.714 nan 8.360 nan 0.000 0.413 132 N N 2.931 121.675 118.700 0.074 0.000 2.721 132 N HA -0.234 4.505 4.740 -0.000 0.000 0.249 132 N C 0.589 176.129 175.510 0.049 0.000 1.072 132 N CA 1.627 54.700 53.050 0.038 0.000 0.710 132 N CB -1.271 37.234 38.487 0.030 0.000 0.993 132 N HN 1.006 nan 8.380 nan 0.000 0.547 133 G N -1.736 107.129 108.800 0.109 0.000 2.159 133 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 133 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 133 G C 0.001 175.134 174.900 0.390 0.000 0.977 133 G CA 0.735 45.936 45.100 0.168 0.000 0.652 133 G HN 0.439 nan 8.290 nan 0.000 0.531 134 L N -0.170 121.229 121.223 0.294 0.000 2.301 134 L HA 0.656 4.996 4.340 -0.000 0.000 0.264 134 L C 0.760 177.561 176.870 -0.114 0.000 1.016 134 L CA -1.554 53.379 54.840 0.154 0.000 0.821 134 L CB 1.724 43.829 42.059 0.076 0.000 1.346 134 L HN -0.014 nan 8.230 nan 0.000 0.429 135 I N 1.598 121.863 120.570 -0.508 0.000 2.517 135 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 135 I C 0.849 176.724 176.117 -0.403 0.000 1.106 135 I CA 0.124 60.877 61.300 -0.913 0.000 1.402 135 I CB 0.797 38.024 38.000 -1.289 0.000 1.399 135 I HN 0.577 nan 8.210 nan 0.000 0.535 136 K N 5.168 125.381 120.400 -0.311 0.000 2.211 136 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 136 K C 0.263 176.810 176.600 -0.088 0.000 1.052 136 K CA 1.048 57.262 56.287 -0.120 0.000 0.973 136 K CB 0.353 32.783 32.500 -0.116 0.000 0.766 136 K HN 0.637 nan 8.250 nan 0.000 0.466 137 E N 0.613 120.678 120.200 -0.225 0.000 2.313 137 E HA 0.090 4.440 4.350 -0.000 0.000 0.280 137 E C -1.754 174.627 176.600 -0.366 0.000 0.898 137 E CA -0.541 55.722 56.400 -0.228 0.000 0.803 137 E CB 0.906 30.421 29.700 -0.308 0.000 1.286 137 E HN 0.054 nan 8.360 nan 0.000 0.401 138 Q N 4.628 124.282 119.800 -0.245 0.000 2.316 138 Q HA 0.446 4.786 4.340 -0.000 0.000 0.264 138 Q C -1.375 174.332 176.000 -0.489 0.000 0.987 138 Q CA -0.481 55.045 55.803 -0.462 0.000 0.852 138 Q CB 1.381 29.957 28.738 -0.270 0.000 1.287 138 Q HN 0.624 nan 8.270 nan 0.000 0.448 139 R N 2.466 122.571 120.500 -0.658 0.000 2.575 139 R HA 0.383 4.722 4.340 -0.000 0.000 0.293 139 R C -0.990 175.051 176.300 -0.432 0.000 0.983 139 R CA -0.638 55.010 56.100 -0.754 0.000 0.887 139 R CB 2.182 31.703 30.300 -1.299 0.000 1.184 139 R HN 0.593 nan 8.270 nan 0.000 0.445 140 E N 3.034 123.065 120.200 -0.282 0.000 2.183 140 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 140 E C -1.371 175.072 176.600 -0.261 0.000 0.919 140 E CA -0.598 55.666 56.400 -0.226 0.000 0.781 140 E CB 0.917 30.634 29.700 0.029 0.000 1.140 140 E HN 0.313 nan 8.360 nan 0.000 0.402 141 F N 4.756 124.748 119.950 0.069 0.000 2.493 141 F HA 0.451 4.978 4.527 -0.000 0.000 0.329 141 F C -0.101 175.703 175.800 0.007 0.000 1.126 141 F CA -0.826 57.232 58.000 0.096 0.000 0.937 141 F CB 1.409 40.473 39.000 0.106 0.000 1.146 141 F HN 0.451 nan 8.300 nan 0.000 0.442 142 M N 0.783 120.431 119.600 0.081 0.000 3.079 142 M HA 0.538 5.018 4.480 -0.000 0.000 0.277 142 M C -1.527 174.726 176.300 -0.079 0.000 1.317 142 M CA -0.980 54.230 55.300 -0.149 0.000 0.793 142 M CB 0.907 33.216 32.600 -0.485 0.000 1.690 142 M HN 0.209 nan 8.290 nan 0.000 0.451 143 N N 0.627 119.255 118.700 -0.120 0.000 2.527 143 N HA 0.485 5.224 4.740 -0.000 0.000 0.236 143 N C -2.314 173.120 175.510 -0.126 0.000 0.999 143 N CA -2.050 50.953 53.050 -0.079 0.000 0.935 143 N CB 1.002 39.458 38.487 -0.052 0.000 1.132 143 N HN 0.403 nan 8.380 nan 0.000 0.511 144 P HA -0.062 nan 4.420 nan 0.000 0.221 144 P C 0.988 177.814 177.300 -0.790 0.000 1.145 144 P CA 0.813 63.654 63.100 -0.432 0.000 0.795 144 P CB 0.260 31.708 31.700 -0.420 0.000 0.775 145 C N -0.542 118.471 119.300 -0.479 0.000 2.425 145 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 145 C C 2.525 177.434 174.990 -0.135 0.000 1.280 145 C CA 0.778 59.621 59.018 -0.291 0.000 1.744 145 C CB -1.434 26.306 27.740 -0.000 0.000 1.989 145 C HN 0.288 nan 8.230 nan 0.000 0.491 146 E N 0.415 120.580 120.200 -0.059 0.000 2.150 146 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 146 E C 2.078 178.757 176.600 0.131 0.000 0.985 146 E CA 0.876 57.329 56.400 0.088 0.000 0.814 146 E CB -0.529 29.257 29.700 0.143 0.000 0.752 146 E HN 0.744 nan 8.360 nan 0.000 0.466 147 Q N -0.400 119.382 119.800 -0.031 0.000 2.083 147 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 147 Q C 1.899 177.775 176.000 -0.208 0.000 0.969 147 Q CA 0.881 56.477 55.803 -0.345 0.000 0.838 147 Q CB -0.045 28.395 28.738 -0.496 0.000 0.900 147 Q HN 0.113 nan 8.270 nan 0.000 0.436 148 F N 0.861 120.745 119.950 -0.110 0.000 2.091 148 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 148 F C 2.432 178.181 175.800 -0.084 0.000 1.103 148 F CA 1.403 59.338 58.000 -0.108 0.000 1.228 148 F CB -0.883 38.093 39.000 -0.040 0.000 0.984 148 F HN 0.077 nan 8.300 nan 0.000 0.477 149 R N 0.348 120.948 120.500 0.167 0.000 2.103 149 R HA -0.186 4.153 4.340 -0.000 0.000 0.242 149 R C 2.520 178.858 176.300 0.064 0.000 1.142 149 R CA 1.899 58.064 56.100 0.108 0.000 0.960 149 R CB -0.637 29.727 30.300 0.106 0.000 0.858 149 R HN 0.434 nan 8.270 nan 0.000 0.439 150 S N 0.360 116.085 115.700 0.041 0.000 2.399 150 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 150 S C 1.716 176.278 174.600 -0.063 0.000 1.022 150 S CA 0.976 59.189 58.200 0.022 0.000 0.983 150 S CB -0.145 63.086 63.200 0.052 0.000 0.803 150 S HN 0.281 nan 8.310 nan 0.000 0.480 151 L N 0.935 122.078 121.223 -0.133 0.000 2.628 151 L HA 0.377 4.716 4.340 -0.000 0.000 0.229 151 L C 1.693 178.548 176.870 -0.024 0.000 1.137 151 L CA 0.257 54.984 54.840 -0.187 0.000 0.909 151 L CB -0.276 41.480 42.059 -0.506 0.000 1.137 151 L HN 0.587 nan 8.230 nan 0.000 0.470 152 G N 0.975 109.788 108.800 0.021 0.000 2.148 152 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 152 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 152 G C 0.221 175.161 174.900 0.065 0.000 0.981 152 G CA -0.136 45.000 45.100 0.060 0.000 0.670 152 G HN 0.310 nan 8.290 nan 0.000 0.528 153 I N 0.826 121.424 120.570 0.048 0.000 2.416 153 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 153 I C 0.823 176.944 176.117 0.007 0.000 1.051 153 I CA -0.653 60.656 61.300 0.015 0.000 1.375 153 I CB 1.065 39.029 38.000 -0.061 0.000 1.407 153 I HN 0.120 nan 8.210 nan 0.000 0.516 154 E N 5.139 125.328 120.200 -0.018 0.000 2.415 154 E HA 0.124 4.474 4.350 -0.000 0.000 0.263 154 E C -1.092 175.493 176.600 -0.026 0.000 0.995 154 E CA 0.078 56.473 56.400 -0.008 0.000 0.915 154 E CB 0.695 30.388 29.700 -0.012 0.000 0.951 154 E HN 0.290 nan 8.360 nan 0.000 0.449 155 V N 7.752 127.693 119.914 0.043 0.000 2.370 155 V HA 0.353 4.473 4.120 -0.000 0.000 0.283 155 V C -1.713 174.417 176.094 0.060 0.000 1.023 155 V CA -1.559 60.795 62.300 0.091 0.000 0.857 155 V CB 1.117 33.048 31.823 0.180 0.000 0.985 155 V HN 0.800 nan 8.190 nan 0.000 0.443 156 P HA 0.304 nan 4.420 nan 0.000 0.272 156 P C -0.687 176.643 177.300 0.050 0.000 1.230 156 P CA -0.402 62.720 63.100 0.036 0.000 0.788 156 P CB 1.065 32.780 31.700 0.026 0.000 0.949 157 E N 0.294 120.516 120.200 0.038 0.000 2.113 157 E HA 0.317 4.667 4.350 -0.000 0.000 0.273 157 E C -0.652 175.967 176.600 0.032 0.000 0.924 157 E CA -0.963 55.459 56.400 0.037 0.000 0.764 157 E CB 1.655 31.373 29.700 0.031 0.000 1.104 157 E HN 0.135 nan 8.360 nan 0.000 0.406 158 V N 4.388 124.323 119.914 0.034 0.000 2.508 158 V HA 0.089 4.209 4.120 -0.000 0.000 0.281 158 V C 0.382 176.490 176.094 0.023 0.000 1.041 158 V CA -0.096 62.221 62.300 0.028 0.000 1.016 158 V CB 0.269 32.109 31.823 0.030 0.000 0.984 158 V HN 0.569 nan 8.190 nan 0.000 0.478 159 R N 5.308 125.819 120.500 0.019 0.000 2.265 159 R HA 0.504 4.844 4.340 -0.000 0.000 0.314 159 R C -0.218 176.090 176.300 0.014 0.000 1.053 159 R CA -0.425 55.684 56.100 0.016 0.000 0.931 159 R CB 0.956 31.265 30.300 0.014 0.000 1.024 159 R HN 0.563 nan 8.270 nan 0.000 0.457 160 R N 2.432 122.939 120.500 0.013 0.000 2.664 160 R HA 0.139 4.479 4.340 -0.000 0.000 0.281 160 R C -0.944 175.362 176.300 0.009 0.000 1.383 160 R CA -0.693 55.413 56.100 0.011 0.000 1.563 160 R CB 0.563 30.869 30.300 0.011 0.000 1.131 160 R HN 0.522 nan 8.270 nan 0.000 0.599 161 D N 0.604 121.009 120.400 0.008 0.000 2.455 161 D HA 0.098 4.738 4.640 -0.000 0.000 0.241 161 D C 1.500 177.804 176.300 0.006 0.000 1.138 161 D CA 1.370 55.375 54.000 0.007 0.000 0.877 161 D CB 1.059 41.863 40.800 0.007 0.000 1.187 161 D HN 0.703 nan 8.370 nan 0.000 0.451 162 G N 1.362 110.165 108.800 0.005 0.000 2.176 162 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.253 162 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.253 162 G C 0.345 175.247 174.900 0.004 0.000 0.979 162 G CA 0.112 45.215 45.100 0.004 0.000 0.641 162 G HN 0.517 nan 8.290 nan 0.000 0.530 163 L N 2.884 124.110 121.223 0.005 0.000 2.584 163 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 163 L C -1.018 175.855 176.870 0.004 0.000 1.195 163 L CA -1.183 53.660 54.840 0.004 0.000 0.920 163 L CB -0.036 42.027 42.059 0.006 0.000 1.173 163 L HN 0.103 nan 8.230 nan 0.000 0.489 164 P HA 0.326 nan 4.420 nan 0.000 0.272 164 P C -0.839 176.462 177.300 0.003 0.000 1.240 164 P CA -0.406 62.695 63.100 0.002 0.000 0.791 164 P CB 0.859 32.560 31.700 0.001 0.000 0.978 165 S N 0.000 115.702 115.700 0.003 0.000 2.498 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 165 S CA 0.000 58.202 58.200 0.003 0.000 1.107 165 S CB 0.000 63.203 63.200 0.004 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517