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 3i6b_1_A DATA FIRST_RESID 7 DATA SEQUENCE SLATCYGPVS ADVMAKAENI RLLILDVDGV LSDGLIYMGN NGEELKAFNV DATA SEQUENCE RDGYGIRCAL TSDIEVAIIT GRKAKLVEDR CATLGITHLY QGQSNKLIAF DATA SEQUENCE SDLLEKLAIA PENVAYVGDD LIDWPVMEKV GLSVAVADAH PLLIPRADYV DATA SEQUENCE TRIAGGRGAV REVCDLLLLA QGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.618 174.600 0.030 0.000 1.055 7 S CA 0.000 58.219 58.200 0.031 0.000 1.107 7 S CB 0.000 63.215 63.200 0.026 0.000 0.593 8 L N 3.064 124.308 121.223 0.035 0.000 2.305 8 L HA 0.830 5.175 4.340 0.008 0.000 0.284 8 L C 0.326 177.220 176.870 0.040 0.000 1.013 8 L CA -0.156 54.703 54.840 0.032 0.000 0.819 8 L CB 1.345 43.420 42.059 0.026 0.000 1.227 8 L HN 0.475 nan 8.230 nan 0.000 0.417 9 A N 3.240 126.081 122.820 0.035 0.000 2.409 9 A HA 0.565 4.890 4.320 0.008 0.000 0.262 9 A C 0.444 178.054 177.584 0.043 0.000 1.113 9 A CA -0.055 52.005 52.037 0.039 0.000 0.790 9 A CB 0.346 19.362 19.000 0.027 0.000 1.046 9 A HN 0.779 nan 8.150 nan 0.000 0.496 10 T N -1.719 112.873 114.554 0.062 0.000 2.858 10 T HA 0.345 4.700 4.350 0.008 0.000 0.285 10 T C 0.980 175.706 174.700 0.043 0.000 1.052 10 T CA 0.013 62.156 62.100 0.071 0.000 1.009 10 T CB 0.688 69.634 68.868 0.129 0.000 1.241 10 T HN 1.352 nan 8.240 nan 0.000 0.542 11 C N -0.590 118.702 119.300 -0.014 0.000 2.522 11 C HA 0.327 4.792 4.460 0.008 0.000 0.271 11 C C 1.531 176.346 174.990 -0.292 0.000 1.425 11 C CA -0.337 58.580 59.018 -0.168 0.000 1.751 11 C CB -2.380 25.205 27.740 -0.258 0.000 1.775 11 C HN 0.787 nan 8.230 nan 0.000 0.557 12 Y N 1.813 122.149 120.300 0.060 0.000 2.449 12 Y HA 0.486 5.040 4.550 0.006 0.000 0.254 12 Y C 1.572 177.519 175.900 0.078 0.000 1.140 12 Y CA 0.801 58.946 58.100 0.076 0.000 1.272 12 Y CB 0.182 38.709 38.460 0.111 0.000 1.114 12 Y HN 0.615 nan 8.280 nan 0.000 0.525 13 G N -0.204 108.706 108.800 0.182 0.000 2.354 13 G HA2 -0.013 3.952 3.960 0.008 0.000 0.582 13 G HA3 -0.013 3.952 3.960 0.008 0.000 0.582 13 G C -3.221 171.761 174.900 0.137 0.000 1.316 13 G CA -1.562 43.619 45.100 0.135 0.000 0.995 13 G HN -0.254 nan 8.290 nan 0.000 0.573 14 P HA 0.419 nan 4.420 nan 0.000 0.268 14 P C 0.245 177.624 177.300 0.132 0.000 1.204 14 P CA -0.077 63.081 63.100 0.095 0.000 0.768 14 P CB 1.203 32.945 31.700 0.070 0.000 0.842 15 V N 0.382 120.365 119.914 0.115 0.000 2.864 15 V HA 0.718 4.843 4.120 0.008 0.000 0.314 15 V C -0.017 176.127 176.094 0.083 0.000 1.073 15 V CA -1.047 61.331 62.300 0.129 0.000 0.956 15 V CB 1.748 33.615 31.823 0.074 0.000 1.023 15 V HN 0.556 nan 8.190 nan 0.000 0.435 16 S N 2.619 118.374 115.700 0.090 0.000 2.585 16 S HA 0.551 5.026 4.470 0.008 0.000 0.273 16 S C 1.364 175.989 174.600 0.042 0.000 1.339 16 S CA 0.020 58.258 58.200 0.063 0.000 1.028 16 S CB 1.275 64.516 63.200 0.069 0.000 0.906 16 S HN 1.921 nan 8.310 nan 0.000 0.528 17 A N 1.797 124.637 122.820 0.033 0.000 1.978 17 A HA -0.115 4.210 4.320 0.008 0.000 0.220 17 A C 1.532 179.129 177.584 0.021 0.000 1.170 17 A CA 1.876 53.927 52.037 0.023 0.000 0.636 17 A CB -1.146 17.866 19.000 0.020 0.000 0.810 17 A HN 0.922 nan 8.150 nan 0.000 0.448 18 D N -0.378 120.039 120.400 0.029 0.000 2.097 18 D HA -0.091 4.554 4.640 0.008 0.000 0.195 18 D C 1.779 178.097 176.300 0.030 0.000 0.989 18 D CA 1.320 55.338 54.000 0.031 0.000 0.827 18 D CB -0.346 40.477 40.800 0.039 0.000 0.966 18 D HN 0.204 nan 8.370 nan 0.000 0.456 19 V N 0.441 120.377 119.914 0.036 0.000 2.407 19 V HA -0.243 3.882 4.120 0.008 0.000 0.248 19 V C 2.203 178.284 176.094 -0.021 0.000 1.055 19 V CA 1.331 63.643 62.300 0.020 0.000 1.049 19 V CB -0.340 31.505 31.823 0.037 0.000 0.662 19 V HN 0.170 nan 8.190 nan 0.000 0.455 20 M N 0.269 119.858 119.600 -0.018 0.000 2.132 20 M HA -0.039 4.446 4.480 0.008 0.000 0.263 20 M C 2.115 178.407 176.300 -0.013 0.000 1.065 20 M CA 1.990 57.275 55.300 -0.025 0.000 1.122 20 M CB -0.851 31.741 32.600 -0.012 0.000 1.365 20 M HN 0.296 nan 8.290 nan 0.000 0.411 21 A N -0.461 122.359 122.820 -0.001 0.000 1.902 21 A HA -0.215 4.110 4.320 0.008 0.000 0.217 21 A C 2.166 179.753 177.584 0.004 0.000 1.181 21 A CA 1.956 53.995 52.037 0.004 0.000 0.623 21 A CB -0.617 18.389 19.000 0.009 0.000 0.818 21 A HN 0.531 nan 8.150 nan 0.000 0.443 22 K N -0.298 120.107 120.400 0.007 0.000 2.063 22 K HA -0.076 4.249 4.320 0.008 0.000 0.208 22 K C 2.217 178.819 176.600 0.003 0.000 1.048 22 K CA 1.247 57.541 56.287 0.011 0.000 0.928 22 K CB -0.313 32.200 32.500 0.021 0.000 0.713 22 K HN 0.447 nan 8.250 nan 0.000 0.442 23 A N 1.284 124.096 122.820 -0.013 0.000 1.968 23 A HA -0.156 4.169 4.320 0.008 0.000 0.217 23 A C 2.059 179.635 177.584 -0.015 0.000 1.169 23 A CA 1.109 53.132 52.037 -0.024 0.000 0.638 23 A CB -0.250 18.717 19.000 -0.056 0.000 0.812 23 A HN 0.215 nan 8.150 nan 0.000 0.446 24 E N 0.561 120.755 120.200 -0.010 0.000 2.204 24 E HA -0.186 4.169 4.350 0.008 0.000 0.195 24 E C 1.317 177.916 176.600 -0.002 0.000 0.990 24 E CA 1.124 57.520 56.400 -0.006 0.000 0.821 24 E CB -0.308 29.390 29.700 -0.003 0.000 0.750 24 E HN 0.774 nan 8.360 nan 0.000 0.477 25 N N -0.188 118.512 118.700 0.001 0.000 2.336 25 N HA 0.015 4.760 4.740 0.008 0.000 0.189 25 N C -0.215 175.298 175.510 0.005 0.000 1.113 25 N CA -0.336 52.716 53.050 0.004 0.000 0.858 25 N CB 0.351 38.842 38.487 0.007 0.000 0.970 25 N HN -0.022 nan 8.380 nan 0.000 0.471 26 I N 1.755 122.328 120.570 0.005 0.000 2.396 26 I HA 0.093 4.268 4.170 0.008 0.000 0.289 26 I C 1.028 177.148 176.117 0.004 0.000 1.056 26 I CA 0.226 61.531 61.300 0.009 0.000 1.365 26 I CB 1.235 39.241 38.000 0.010 0.000 1.407 26 I HN 0.101 nan 8.210 nan 0.000 0.509 27 R N 4.646 125.148 120.500 0.003 0.000 2.404 27 R HA 0.326 4.671 4.340 0.008 0.000 0.237 27 R C -0.486 175.811 176.300 -0.005 0.000 0.907 27 R CA -0.215 55.883 56.100 -0.004 0.000 1.063 27 R CB 0.455 30.749 30.300 -0.010 0.000 1.134 27 R HN 0.460 nan 8.270 nan 0.000 0.529 28 L N 0.768 121.993 121.223 0.003 0.000 2.505 28 L HA 0.444 4.789 4.340 0.008 0.000 0.266 28 L C -1.823 175.061 176.870 0.022 0.000 0.954 28 L CA -0.989 53.853 54.840 0.004 0.000 0.852 28 L CB 1.956 44.007 42.059 -0.013 0.000 1.282 28 L HN -0.128 nan 8.230 nan 0.000 0.403 29 L N 6.320 127.551 121.223 0.013 0.000 2.276 29 L HA 0.630 4.975 4.340 0.008 0.000 0.286 29 L C -0.979 175.882 176.870 -0.015 0.000 1.024 29 L CA 0.027 54.870 54.840 0.004 0.000 0.826 29 L CB 0.813 42.870 42.059 -0.004 0.000 1.211 29 L HN 0.560 nan 8.230 nan 0.000 0.422 30 I N 6.141 126.683 120.570 -0.048 0.000 2.353 30 I HA 0.357 4.532 4.170 0.008 0.000 0.293 30 I C -0.553 175.345 176.117 -0.365 0.000 0.992 30 I CA -0.474 60.736 61.300 -0.150 0.000 1.268 30 I CB 1.137 39.080 38.000 -0.096 0.000 1.387 30 I HN 0.467 nan 8.210 nan 0.000 0.478 31 L N 4.974 126.033 121.223 -0.273 0.000 2.362 31 L HA 0.494 4.839 4.340 0.008 0.000 0.271 31 L C -0.645 176.095 176.870 -0.217 0.000 1.002 31 L CA -1.017 53.673 54.840 -0.251 0.000 0.818 31 L CB 1.752 43.761 42.059 -0.082 0.000 1.298 31 L HN 0.442 nan 8.230 nan 0.000 0.420 32 D N 0.515 120.807 120.400 -0.179 0.000 2.357 32 D HA 0.189 4.834 4.640 0.008 0.000 0.242 32 D C 0.754 177.082 176.300 0.047 0.000 1.153 32 D CA -0.249 53.745 54.000 -0.010 0.000 0.918 32 D CB 2.067 42.902 40.800 0.058 0.000 1.181 32 D HN 0.141 nan 8.370 nan 0.000 0.435 33 V N 0.632 120.599 119.914 0.090 0.000 2.339 33 V HA -0.061 4.064 4.120 0.008 0.000 0.234 33 V C 0.462 176.611 176.094 0.092 0.000 1.053 33 V CA 0.825 63.207 62.300 0.138 0.000 1.042 33 V CB -0.242 31.682 31.823 0.169 0.000 0.678 33 V HN 0.496 nan 8.190 nan 0.000 0.475 34 D N 1.028 121.467 120.400 0.064 0.000 2.349 34 D HA 0.349 4.994 4.640 0.008 0.000 0.266 34 D C 1.052 177.370 176.300 0.031 0.000 1.293 34 D CA 1.375 55.391 54.000 0.027 0.000 0.926 34 D CB 0.716 41.530 40.800 0.024 0.000 1.090 34 D HN 0.650 nan 8.370 nan 0.000 0.502 35 G N 1.277 110.086 108.800 0.016 0.000 2.195 35 G HA2 -0.282 3.683 3.960 0.008 0.000 0.224 35 G HA3 -0.282 3.683 3.960 0.008 0.000 0.224 35 G C 0.834 175.756 174.900 0.037 0.000 0.990 35 G CA 0.170 45.284 45.100 0.023 0.000 0.639 35 G HN 0.473 nan 8.290 nan 0.000 0.514 36 V N -0.120 119.823 119.914 0.048 0.000 2.948 36 V HA 0.354 4.479 4.120 0.008 0.000 0.234 36 V C 2.373 178.509 176.094 0.070 0.000 1.205 36 V CA 1.336 63.669 62.300 0.054 0.000 1.234 36 V CB -0.031 31.823 31.823 0.051 0.000 1.020 36 V HN 0.207 nan 8.190 nan 0.000 0.491 37 L N 0.771 122.055 121.223 0.103 0.000 2.307 37 L HA 0.168 4.513 4.340 0.008 0.000 0.211 37 L C 1.303 178.251 176.870 0.130 0.000 1.099 37 L CA 0.870 55.820 54.840 0.183 0.000 0.816 37 L CB 0.088 42.342 42.059 0.326 0.000 0.952 37 L HN 0.493 nan 8.230 nan 0.000 0.455 38 S N -1.825 113.875 115.700 -0.001 0.000 2.759 38 S HA 0.199 4.674 4.470 0.008 0.000 0.310 38 S C 0.297 174.877 174.600 -0.034 0.000 1.123 38 S CA -0.343 57.794 58.200 -0.104 0.000 0.959 38 S CB 1.499 64.548 63.200 -0.251 0.000 1.172 38 S HN 0.214 nan 8.310 nan 0.000 0.539 39 D N -1.313 119.067 120.400 -0.033 0.000 2.328 39 D HA 0.237 4.882 4.640 0.008 0.000 0.221 39 D C 1.303 177.587 176.300 -0.026 0.000 1.072 39 D CA 0.644 54.635 54.000 -0.014 0.000 0.850 39 D CB -0.369 40.430 40.800 -0.001 0.000 0.922 39 D HN 1.274 nan 8.370 nan 0.000 0.516 40 G N 0.043 108.819 108.800 -0.041 0.000 2.195 40 G HA2 -0.208 3.757 3.960 0.008 0.000 0.224 40 G HA3 -0.208 3.757 3.960 0.008 0.000 0.224 40 G C 0.038 174.890 174.900 -0.080 0.000 0.990 40 G CA 0.044 45.118 45.100 -0.043 0.000 0.639 40 G HN 0.359 nan 8.290 nan 0.000 0.514 41 L N 1.744 122.897 121.223 -0.117 0.000 2.350 41 L HA 0.561 4.906 4.340 0.008 0.000 0.275 41 L C 0.296 177.025 176.870 -0.235 0.000 1.099 41 L CA -0.702 53.996 54.840 -0.236 0.000 0.808 41 L CB 1.049 42.877 42.059 -0.386 0.000 1.149 41 L HN -0.001 nan 8.230 nan 0.000 0.442 42 I N 3.247 123.657 120.570 -0.266 0.000 2.411 42 I HA 0.221 4.396 4.170 0.008 0.000 0.284 42 I C -0.682 175.315 176.117 -0.199 0.000 1.012 42 I CA -0.530 60.686 61.300 -0.140 0.000 1.119 42 I CB 1.180 39.143 38.000 -0.063 0.000 1.261 42 I HN 0.381 nan 8.210 nan 0.000 0.448 43 Y N 6.439 126.722 120.300 -0.027 0.000 2.365 43 Y HA 0.469 5.024 4.550 0.008 0.000 0.340 43 Y C 0.486 176.381 175.900 -0.009 0.000 1.016 43 Y CA -0.216 57.874 58.100 -0.017 0.000 1.196 43 Y CB 0.885 39.335 38.460 -0.018 0.000 1.167 43 Y HN 0.406 nan 8.280 nan 0.000 0.509 44 M N 2.851 122.512 119.600 0.101 0.000 2.395 44 M HA 0.627 5.112 4.480 0.008 0.000 0.307 44 M C 0.225 176.561 176.300 0.060 0.000 1.091 44 M CA -0.539 54.800 55.300 0.065 0.000 0.919 44 M CB 2.394 35.012 32.600 0.030 0.000 1.662 44 M HN 0.824 nan 8.290 nan 0.000 0.440 45 G N 0.504 109.335 108.800 0.051 0.000 2.685 45 G HA2 0.346 4.311 3.960 0.008 0.000 0.298 45 G HA3 0.346 4.311 3.960 0.008 0.000 0.298 45 G C 0.049 174.966 174.900 0.028 0.000 1.277 45 G CA -0.569 44.556 45.100 0.040 0.000 0.986 45 G HN 0.705 nan 8.290 nan 0.000 0.487 46 N N -0.530 118.184 118.700 0.023 0.000 2.550 46 N HA -0.053 4.692 4.740 0.008 0.000 0.186 46 N C 1.128 176.648 175.510 0.016 0.000 1.110 46 N CA 0.449 53.510 53.050 0.018 0.000 0.912 46 N CB 0.176 38.672 38.487 0.015 0.000 0.968 46 N HN 0.549 nan 8.380 nan 0.000 0.448 47 N N -0.919 117.792 118.700 0.018 0.000 2.205 47 N HA 0.169 4.914 4.740 0.008 0.000 0.201 47 N C 0.707 176.227 175.510 0.017 0.000 1.128 47 N CA 0.321 53.381 53.050 0.016 0.000 0.867 47 N CB 0.942 39.438 38.487 0.014 0.000 0.996 47 N HN 0.100 nan 8.380 nan 0.000 0.503 48 G N 1.040 109.853 108.800 0.021 0.000 2.144 48 G HA2 -0.249 3.716 3.960 0.008 0.000 0.218 48 G HA3 -0.249 3.716 3.960 0.008 0.000 0.218 48 G C -0.383 174.534 174.900 0.028 0.000 0.988 48 G CA -0.426 44.687 45.100 0.023 0.000 0.659 48 G HN 0.287 nan 8.290 nan 0.000 0.522 49 E N 0.631 120.849 120.200 0.030 0.000 2.413 49 E HA 0.486 4.841 4.350 0.008 0.000 0.263 49 E C 0.342 176.971 176.600 0.048 0.000 1.015 49 E CA 0.421 56.842 56.400 0.035 0.000 0.916 49 E CB 0.833 30.553 29.700 0.034 0.000 0.947 49 E HN 0.427 nan 8.360 nan 0.000 0.440 50 E N 2.638 122.870 120.200 0.053 0.000 2.260 50 E HA 0.342 4.697 4.350 0.008 0.000 0.266 50 E C -1.377 175.270 176.600 0.078 0.000 0.887 50 E CA -0.443 55.999 56.400 0.070 0.000 0.777 50 E CB 0.842 30.577 29.700 0.059 0.000 1.205 50 E HN 0.369 nan 8.360 nan 0.000 0.414 51 L N 2.889 124.180 121.223 0.114 0.000 2.323 51 L HA 0.656 5.001 4.340 0.008 0.000 0.265 51 L C -0.269 176.691 176.870 0.150 0.000 1.012 51 L CA -0.854 54.038 54.840 0.087 0.000 0.820 51 L CB 2.129 44.172 42.059 -0.027 0.000 1.334 51 L HN 0.334 nan 8.230 nan 0.000 0.427 52 K N 0.530 120.956 120.400 0.044 0.000 2.508 52 K HA 0.773 5.098 4.320 0.008 0.000 0.260 52 K C -1.540 174.934 176.600 -0.209 0.000 0.949 52 K CA -0.723 55.526 56.287 -0.064 0.000 0.834 52 K CB 2.477 34.824 32.500 -0.255 0.000 1.365 52 K HN 0.654 nan 8.250 nan 0.000 0.437 53 A N 3.414 126.105 122.820 -0.216 0.000 2.256 53 A HA 0.585 4.910 4.320 0.008 0.000 0.317 53 A C -1.139 176.260 177.584 -0.307 0.000 1.318 53 A CA -0.481 51.451 52.037 -0.176 0.000 0.894 53 A CB -0.188 18.803 19.000 -0.015 0.000 1.165 53 A HN 0.520 nan 8.150 nan 0.000 0.525 54 F N 1.210 121.185 119.950 0.042 0.000 2.399 54 F HA 0.372 4.904 4.527 0.008 0.000 0.328 54 F C 0.742 176.564 175.800 0.036 0.000 1.084 54 F CA -0.436 57.588 58.000 0.039 0.000 1.053 54 F CB 1.555 40.575 39.000 0.032 0.000 1.209 54 F HN 0.656 nan 8.300 nan 0.000 0.502 55 N N 0.417 119.262 118.700 0.243 0.000 2.434 55 N HA 0.275 5.020 4.740 0.008 0.000 0.272 55 N C 0.693 176.288 175.510 0.142 0.000 1.040 55 N CA -0.474 52.667 53.050 0.152 0.000 0.956 55 N CB 1.535 40.094 38.487 0.121 0.000 1.108 55 N HN 0.504 nan 8.380 nan 0.000 0.481 56 V N 2.350 122.329 119.914 0.109 0.000 2.548 56 V HA -0.024 4.101 4.120 0.008 0.000 0.249 56 V C 1.927 178.082 176.094 0.103 0.000 1.055 56 V CA 1.141 63.497 62.300 0.093 0.000 1.065 56 V CB -0.472 31.393 31.823 0.069 0.000 0.681 56 V HN 0.615 nan 8.190 nan 0.000 0.462 57 R N 0.408 120.969 120.500 0.101 0.000 2.115 57 R HA -0.102 4.243 4.340 0.008 0.000 0.230 57 R C 2.073 178.465 176.300 0.153 0.000 1.111 57 R CA 1.648 57.820 56.100 0.120 0.000 0.976 57 R CB -0.542 29.818 30.300 0.099 0.000 0.870 57 R HN 0.553 nan 8.270 nan 0.000 0.445 58 D N -0.089 120.386 120.400 0.126 0.000 2.149 58 D HA -0.116 4.529 4.640 0.008 0.000 0.198 58 D C 1.846 178.203 176.300 0.096 0.000 0.990 58 D CA 1.476 55.542 54.000 0.110 0.000 0.839 58 D CB -0.464 40.401 40.800 0.107 0.000 0.948 58 D HN 0.359 nan 8.370 nan 0.000 0.460 59 G N -0.203 108.655 108.800 0.097 0.000 2.421 59 G HA2 -0.323 3.642 3.960 0.008 0.000 0.216 59 G HA3 -0.323 3.642 3.960 0.008 0.000 0.216 59 G C 1.623 176.572 174.900 0.082 0.000 1.171 59 G CA 0.773 45.912 45.100 0.065 0.000 0.775 59 G HN 0.331 nan 8.290 nan 0.000 0.543 60 Y N 1.918 122.229 120.300 0.019 0.000 2.165 60 Y HA -0.082 4.471 4.550 0.005 0.000 0.286 60 Y C 2.784 178.697 175.900 0.022 0.000 1.155 60 Y CA 1.787 59.899 58.100 0.019 0.000 1.164 60 Y CB -0.455 38.020 38.460 0.025 0.000 0.978 60 Y HN 0.143 nan 8.280 nan 0.000 0.513 61 G N 0.517 109.369 108.800 0.086 0.000 2.459 61 G HA2 -0.291 3.674 3.960 0.008 0.000 0.217 61 G HA3 -0.291 3.674 3.960 0.008 0.000 0.217 61 G C 1.713 176.575 174.900 -0.063 0.000 1.183 61 G CA 1.421 46.527 45.100 0.009 0.000 0.776 61 G HN 0.508 nan 8.290 nan 0.000 0.552 62 I N 0.084 120.635 120.570 -0.032 0.000 2.208 62 I HA -0.175 4.000 4.170 0.008 0.000 0.245 62 I C 3.007 179.076 176.117 -0.080 0.000 1.097 62 I CA 0.876 62.151 61.300 -0.042 0.000 1.363 62 I CB -0.097 37.889 38.000 -0.024 0.000 1.051 62 I HN 0.015 nan 8.210 nan 0.000 0.413 63 R N 0.013 120.441 120.500 -0.120 0.000 2.092 63 R HA -0.106 4.239 4.340 0.008 0.000 0.231 63 R C 2.335 178.519 176.300 -0.194 0.000 1.119 63 R CA 1.261 57.273 56.100 -0.146 0.000 0.970 63 R CB -1.267 28.939 30.300 -0.156 0.000 0.864 63 R HN 0.419 nan 8.270 nan 0.000 0.440 64 C N 0.108 119.232 119.300 -0.293 0.000 2.446 64 C HA -0.016 4.449 4.460 0.008 0.000 0.277 64 C C 2.854 177.769 174.990 -0.126 0.000 1.275 64 C CA 0.651 59.519 59.018 -0.250 0.000 1.727 64 C CB -1.060 26.494 27.740 -0.311 0.000 2.010 64 C HN 0.539 nan 8.230 nan 0.000 0.486 65 A N 0.534 123.297 122.820 -0.094 0.000 1.883 65 A HA -0.169 4.156 4.320 0.008 0.000 0.217 65 A C 2.093 179.652 177.584 -0.042 0.000 1.186 65 A CA 1.721 53.727 52.037 -0.052 0.000 0.624 65 A CB -0.706 18.273 19.000 -0.035 0.000 0.822 65 A HN 0.618 nan 8.150 nan 0.000 0.444 66 L N -0.189 121.006 121.223 -0.047 0.000 2.083 66 L HA -0.136 4.209 4.340 0.008 0.000 0.209 66 L C 2.643 179.493 176.870 -0.034 0.000 1.083 66 L CA 1.702 56.523 54.840 -0.032 0.000 0.752 66 L CB -0.702 41.337 42.059 -0.033 0.000 0.899 66 L HN 0.629 nan 8.230 nan 0.000 0.433 67 T N -5.301 109.222 114.554 -0.052 0.000 3.148 67 T HA 0.042 4.397 4.350 0.008 0.000 0.253 67 T C 1.117 175.795 174.700 -0.037 0.000 1.134 67 T CA 0.302 62.375 62.100 -0.045 0.000 1.051 67 T CB 0.058 68.891 68.868 -0.059 0.000 0.959 67 T HN 0.090 nan 8.240 nan 0.000 0.525 68 S N 1.047 116.726 115.700 -0.035 0.000 2.624 68 S HA 0.467 4.942 4.470 0.008 0.000 0.246 68 S C 0.812 175.402 174.600 -0.017 0.000 1.072 68 S CA 0.141 58.326 58.200 -0.026 0.000 1.045 68 S CB -0.443 62.739 63.200 -0.029 0.000 0.851 68 S HN 0.803 nan 8.310 nan 0.000 0.480 69 D N 0.936 121.328 120.400 -0.013 0.000 3.076 69 D HA -0.181 4.464 4.640 0.008 0.000 0.218 69 D C -0.029 176.269 176.300 -0.005 0.000 1.156 69 D CA 1.235 55.231 54.000 -0.007 0.000 0.921 69 D CB -2.342 38.454 40.800 -0.006 0.000 1.113 69 D HN 0.578 nan 8.370 nan 0.000 0.418 70 I N 0.364 120.930 120.570 -0.006 0.000 2.355 70 I HA 0.400 4.575 4.170 0.008 0.000 0.288 70 I C 0.317 176.438 176.117 0.006 0.000 0.999 70 I CA -0.922 60.376 61.300 -0.003 0.000 1.163 70 I CB 1.779 39.775 38.000 -0.007 0.000 1.316 70 I HN 0.117 nan 8.210 nan 0.000 0.454 71 E N 4.991 125.199 120.200 0.014 0.000 2.383 71 E HA 0.336 4.691 4.350 0.008 0.000 0.264 71 E C -0.874 175.749 176.600 0.037 0.000 1.050 71 E CA -0.134 56.289 56.400 0.039 0.000 0.896 71 E CB 1.990 31.709 29.700 0.031 0.000 0.982 71 E HN 0.224 nan 8.360 nan 0.000 0.424 72 V N 1.719 121.675 119.914 0.070 0.000 2.531 72 V HA 0.660 4.785 4.120 0.008 0.000 0.301 72 V C -0.202 175.955 176.094 0.104 0.000 1.034 72 V CA -0.739 61.593 62.300 0.054 0.000 0.865 72 V CB 1.601 33.439 31.823 0.025 0.000 0.995 72 V HN 0.738 nan 8.190 nan 0.000 0.424 73 A N 5.282 128.152 122.820 0.083 0.000 2.423 73 A HA 0.966 5.291 4.320 0.008 0.000 0.304 73 A C -1.115 176.525 177.584 0.094 0.000 1.104 73 A CA -0.637 51.486 52.037 0.143 0.000 0.757 73 A CB 1.511 20.613 19.000 0.170 0.000 1.313 73 A HN 0.743 nan 8.150 nan 0.000 0.423 74 I N 1.607 122.264 120.570 0.146 0.000 2.418 74 I HA 0.384 4.559 4.170 0.008 0.000 0.287 74 I C -1.113 175.123 176.117 0.198 0.000 1.008 74 I CA -0.186 61.181 61.300 0.112 0.000 1.104 74 I CB 1.651 39.700 38.000 0.082 0.000 1.264 74 I HN 0.473 nan 8.210 nan 0.000 0.438 75 I N 5.316 125.970 120.570 0.140 0.000 2.389 75 I HA 0.441 4.616 4.170 0.008 0.000 0.288 75 I C -0.097 176.106 176.117 0.144 0.000 0.999 75 I CA -0.268 61.138 61.300 0.176 0.000 1.129 75 I CB 1.988 40.074 38.000 0.142 0.000 1.288 75 I HN 0.441 nan 8.210 nan 0.000 0.444 76 T N 2.961 117.603 114.554 0.147 0.000 2.909 76 T HA 0.466 4.821 4.350 0.008 0.000 0.299 76 T C 0.892 175.655 174.700 0.106 0.000 1.073 76 T CA -0.247 61.925 62.100 0.120 0.000 0.999 76 T CB 1.765 70.701 68.868 0.113 0.000 1.098 76 T HN 0.737 nan 8.240 nan 0.000 0.477 77 G N 2.479 111.332 108.800 0.088 0.000 2.430 77 G HA2 0.086 4.051 3.960 0.008 0.000 0.216 77 G HA3 0.086 4.051 3.960 0.008 0.000 0.216 77 G C 0.685 175.623 174.900 0.064 0.000 1.146 77 G CA 0.236 45.378 45.100 0.070 0.000 0.793 77 G HN 0.630 nan 8.290 nan 0.000 0.537 78 R N -0.337 120.202 120.500 0.065 0.000 2.543 78 R HA 0.561 4.906 4.340 0.008 0.000 0.268 78 R C -0.508 175.832 176.300 0.065 0.000 1.067 78 R CA -0.425 55.711 56.100 0.059 0.000 1.142 78 R CB 0.838 31.172 30.300 0.056 0.000 1.110 78 R HN 0.029 nan 8.270 nan 0.000 0.549 79 K N 0.430 120.864 120.400 0.057 0.000 2.426 79 K HA 0.600 4.925 4.320 0.008 0.000 0.254 79 K C -1.912 174.721 176.600 0.054 0.000 0.936 79 K CA -0.418 55.903 56.287 0.056 0.000 0.801 79 K CB 1.892 34.420 32.500 0.047 0.000 1.139 79 K HN 0.711 nan 8.250 nan 0.000 0.424 80 A N 3.464 126.320 122.820 0.060 0.000 2.540 80 A HA 0.283 4.608 4.320 0.008 0.000 0.297 80 A C -0.284 177.336 177.584 0.059 0.000 1.056 80 A CA -0.721 51.353 52.037 0.063 0.000 0.700 80 A CB 1.613 20.661 19.000 0.081 0.000 1.280 80 A HN 0.741 nan 8.150 nan 0.000 0.398 81 K N 1.248 121.677 120.400 0.048 0.000 2.147 81 K HA -0.139 4.186 4.320 0.008 0.000 0.205 81 K C 1.727 178.355 176.600 0.047 0.000 1.049 81 K CA 2.426 58.736 56.287 0.037 0.000 0.936 81 K CB -0.658 31.858 32.500 0.028 0.000 0.722 81 K HN 0.937 nan 8.250 nan 0.000 0.446 82 L N -1.911 119.359 121.223 0.078 0.000 2.131 82 L HA -0.067 4.278 4.340 0.008 0.000 0.210 82 L C 1.776 178.722 176.870 0.127 0.000 1.092 82 L CA 1.418 56.327 54.840 0.116 0.000 0.759 82 L CB -0.951 41.208 42.059 0.166 0.000 0.903 82 L HN -0.117 nan 8.230 nan 0.000 0.435 83 V N 0.381 120.376 119.914 0.134 0.000 2.379 83 V HA -0.177 3.948 4.120 0.008 0.000 0.245 83 V C 2.645 178.737 176.094 -0.003 0.000 1.044 83 V CA 1.927 64.289 62.300 0.104 0.000 1.036 83 V CB -0.720 31.189 31.823 0.143 0.000 0.664 83 V HN 0.525 nan 8.190 nan 0.000 0.453 84 E N 0.149 120.352 120.200 0.006 0.000 2.085 84 E HA -0.244 4.111 4.350 0.008 0.000 0.194 84 E C 1.926 178.499 176.600 -0.046 0.000 0.994 84 E CA 1.532 57.918 56.400 -0.023 0.000 0.801 84 E CB -0.217 29.475 29.700 -0.013 0.000 0.743 84 E HN 0.586 nan 8.360 nan 0.000 0.453 85 D N 0.312 120.691 120.400 -0.036 0.000 2.117 85 D HA -0.141 4.504 4.640 0.008 0.000 0.197 85 D C 1.985 178.225 176.300 -0.100 0.000 0.987 85 D CA 0.877 54.848 54.000 -0.048 0.000 0.829 85 D CB -0.156 40.633 40.800 -0.018 0.000 0.961 85 D HN -0.063 nan 8.370 nan 0.000 0.460 86 R N 0.686 121.082 120.500 -0.173 0.000 2.096 86 R HA -0.053 4.292 4.340 0.008 0.000 0.235 86 R C 2.177 178.333 176.300 -0.241 0.000 1.127 86 R CA 1.079 56.981 56.100 -0.329 0.000 0.968 86 R CB -1.029 28.796 30.300 -0.792 0.000 0.861 86 R HN 0.186 nan 8.270 nan 0.000 0.440 87 C N -0.452 118.745 119.300 -0.173 0.000 2.446 87 C HA 0.064 4.529 4.460 0.008 0.000 0.277 87 C C 2.741 177.672 174.990 -0.098 0.000 1.275 87 C CA 0.744 59.690 59.018 -0.120 0.000 1.727 87 C CB -1.225 26.463 27.740 -0.086 0.000 2.010 87 C HN 0.649 nan 8.230 nan 0.000 0.486 88 A N 0.476 123.244 122.820 -0.088 0.000 1.908 88 A HA -0.199 4.126 4.320 0.008 0.000 0.218 88 A C 2.173 179.716 177.584 -0.067 0.000 1.181 88 A CA 2.602 54.596 52.037 -0.071 0.000 0.627 88 A CB -1.170 17.795 19.000 -0.059 0.000 0.818 88 A HN 0.586 nan 8.150 nan 0.000 0.445 89 T N 0.526 115.034 114.554 -0.076 0.000 2.684 89 T HA -0.113 4.242 4.350 0.008 0.000 0.267 89 T C 1.676 176.339 174.700 -0.062 0.000 1.036 89 T CA 1.588 63.649 62.100 -0.066 0.000 1.148 89 T CB -0.357 68.466 68.868 -0.076 0.000 0.863 89 T HN 0.376 nan 8.240 nan 0.000 0.436 90 L N 0.172 121.347 121.223 -0.079 0.000 2.492 90 L HA 0.230 4.575 4.340 0.008 0.000 0.223 90 L C 1.978 178.813 176.870 -0.059 0.000 1.132 90 L CA 0.510 55.309 54.840 -0.068 0.000 0.850 90 L CB -0.521 41.489 42.059 -0.083 0.000 0.966 90 L HN 0.555 nan 8.230 nan 0.000 0.454 91 G N 1.060 109.823 108.800 -0.062 0.000 2.136 91 G HA2 -0.278 3.687 3.960 0.008 0.000 0.242 91 G HA3 -0.278 3.687 3.960 0.008 0.000 0.242 91 G C 0.150 175.013 174.900 -0.062 0.000 0.989 91 G CA -0.270 44.794 45.100 -0.059 0.000 0.682 91 G HN 0.281 nan 8.290 nan 0.000 0.522 92 I N 1.785 122.316 120.570 -0.064 0.000 2.452 92 I HA 0.280 4.455 4.170 0.008 0.000 0.287 92 I C 1.840 177.897 176.117 -0.099 0.000 1.079 92 I CA 0.671 61.938 61.300 -0.055 0.000 1.387 92 I CB 1.216 39.195 38.000 -0.036 0.000 1.404 92 I HN 0.283 nan 8.210 nan 0.000 0.522 93 T N 0.450 114.903 114.554 -0.168 0.000 3.015 93 T HA 0.099 4.454 4.350 0.008 0.000 0.250 93 T C 0.558 175.033 174.700 -0.376 0.000 1.057 93 T CA 0.125 62.047 62.100 -0.295 0.000 1.066 93 T CB -0.214 68.426 68.868 -0.379 0.000 0.959 93 T HN 0.493 nan 8.240 nan 0.000 0.488 94 H N 1.335 120.378 119.070 -0.046 0.000 2.872 94 H HA 0.629 5.190 4.556 0.008 0.000 0.273 94 H C -0.932 174.371 175.328 -0.042 0.000 1.205 94 H CA -0.736 55.282 56.048 -0.049 0.000 1.342 94 H CB 0.562 30.367 29.762 0.071 0.000 1.469 94 H HN 0.132 nan 8.280 nan 0.000 0.487 95 L N 4.035 125.186 121.223 -0.120 0.000 2.409 95 L HA 0.411 4.756 4.340 0.008 0.000 0.272 95 L C -1.863 174.879 176.870 -0.212 0.000 0.980 95 L CA -0.803 54.002 54.840 -0.059 0.000 0.826 95 L CB 0.752 42.779 42.059 -0.053 0.000 1.268 95 L HN 0.414 nan 8.230 nan 0.000 0.407 96 Y N 3.649 123.986 120.300 0.061 0.000 2.332 96 Y HA 0.595 5.150 4.550 0.008 0.000 0.326 96 Y C -0.098 175.836 175.900 0.057 0.000 0.978 96 Y CA -0.517 57.618 58.100 0.060 0.000 1.205 96 Y CB 1.642 40.145 38.460 0.072 0.000 1.131 96 Y HN 0.526 nan 8.280 nan 0.000 0.462 97 Q N 0.755 120.650 119.800 0.159 0.000 2.297 97 Q HA 0.559 4.904 4.340 0.008 0.000 0.268 97 Q C 0.490 176.553 176.000 0.105 0.000 1.045 97 Q CA -0.528 55.345 55.803 0.117 0.000 0.861 97 Q CB 2.175 30.959 28.738 0.076 0.000 1.344 97 Q HN 0.986 nan 8.270 nan 0.000 0.452 98 G N 1.592 110.444 108.800 0.087 0.000 2.221 98 G HA2 -0.216 3.749 3.960 0.008 0.000 0.265 98 G HA3 -0.216 3.749 3.960 0.008 0.000 0.265 98 G C -0.302 174.643 174.900 0.075 0.000 1.041 98 G CA -0.104 45.039 45.100 0.072 0.000 0.807 98 G HN 0.380 nan 8.290 nan 0.000 0.502 99 Q N 0.570 120.423 119.800 0.088 0.000 2.406 99 Q HA 0.428 4.773 4.340 0.008 0.000 0.242 99 Q C 1.569 177.604 176.000 0.058 0.000 1.036 99 Q CA 0.436 56.287 55.803 0.080 0.000 0.904 99 Q CB 1.210 30.006 28.738 0.097 0.000 1.244 99 Q HN 0.593 nan 8.270 nan 0.000 0.478 100 S N 1.754 117.480 115.700 0.044 0.000 2.371 100 S HA -0.059 4.416 4.470 0.008 0.000 0.224 100 S C 0.820 175.433 174.600 0.021 0.000 1.029 100 S CA 0.438 58.656 58.200 0.031 0.000 0.978 100 S CB 0.125 63.340 63.200 0.025 0.000 0.833 100 S HN 0.458 nan 8.310 nan 0.000 0.466 101 N N 1.410 120.122 118.700 0.019 0.000 2.476 101 N HA 0.323 5.068 4.740 0.008 0.000 0.257 101 N C 0.130 175.642 175.510 0.004 0.000 0.970 101 N CA -0.427 52.626 53.050 0.005 0.000 0.938 101 N CB 1.156 39.643 38.487 0.001 0.000 1.144 101 N HN 0.196 nan 8.380 nan 0.000 0.500 102 K N 2.797 123.193 120.400 -0.007 0.000 2.366 102 K HA 0.089 4.414 4.320 0.008 0.000 0.198 102 K C 1.271 177.867 176.600 -0.007 0.000 1.044 102 K CA 0.482 56.770 56.287 0.002 0.000 0.973 102 K CB 0.291 32.800 32.500 0.016 0.000 0.767 102 K HN 0.523 nan 8.250 nan 0.000 0.475 103 L N 0.779 121.986 121.223 -0.026 0.000 2.201 103 L HA -0.150 4.195 4.340 0.008 0.000 0.212 103 L C 2.141 179.051 176.870 0.067 0.000 1.105 103 L CA 0.981 55.835 54.840 0.023 0.000 0.775 103 L CB -0.348 41.700 42.059 -0.018 0.000 0.913 103 L HN 0.148 nan 8.230 nan 0.000 0.440 104 I N -0.303 120.274 120.570 0.012 0.000 2.202 104 I HA -0.239 3.936 4.170 0.008 0.000 0.242 104 I C 2.773 178.848 176.117 -0.070 0.000 1.091 104 I CA 1.168 62.464 61.300 -0.008 0.000 1.368 104 I CB -0.441 37.561 38.000 0.003 0.000 1.058 104 I HN 0.160 nan 8.210 nan 0.000 0.410 105 A N 0.549 123.274 122.820 -0.157 0.000 1.930 105 A HA -0.231 4.094 4.320 0.008 0.000 0.217 105 A C 2.284 179.635 177.584 -0.389 0.000 1.175 105 A CA 1.242 52.965 52.037 -0.524 0.000 0.627 105 A CB -1.017 17.519 19.000 -0.773 0.000 0.815 105 A HN 0.462 nan 8.150 nan 0.000 0.443 106 F N 0.870 120.660 119.950 -0.268 0.000 2.065 106 F HA -0.225 4.307 4.527 0.007 0.000 0.298 106 F C 2.649 178.369 175.800 -0.134 0.000 1.112 106 F CA 2.026 59.928 58.000 -0.163 0.000 1.212 106 F CB -0.246 38.691 39.000 -0.105 0.000 0.975 106 F HN 0.211 nan 8.300 nan 0.000 0.476 107 S N -0.163 115.438 115.700 -0.165 0.000 2.374 107 S HA -0.292 4.183 4.470 0.008 0.000 0.227 107 S C 1.625 176.097 174.600 -0.214 0.000 1.037 107 S CA 1.787 59.854 58.200 -0.221 0.000 1.024 107 S CB -0.601 62.557 63.200 -0.071 0.000 0.861 107 S HN 0.599 nan 8.310 nan 0.000 0.456 108 D N 0.743 121.050 120.400 -0.155 0.000 2.117 108 D HA -0.059 4.586 4.640 0.008 0.000 0.197 108 D C 1.873 178.124 176.300 -0.082 0.000 0.987 108 D CA 0.966 54.923 54.000 -0.073 0.000 0.829 108 D CB -0.184 40.625 40.800 0.015 0.000 0.961 108 D HN 0.314 nan 8.370 nan 0.000 0.460 109 L N -0.178 120.945 121.223 -0.167 0.000 2.056 109 L HA -0.124 4.221 4.340 0.008 0.000 0.207 109 L C 2.544 179.278 176.870 -0.226 0.000 1.078 109 L CA 0.546 55.285 54.840 -0.168 0.000 0.749 109 L CB -0.333 41.617 42.059 -0.181 0.000 0.901 109 L HN 0.182 nan 8.230 nan 0.000 0.433 110 L N -0.702 120.316 121.223 -0.341 0.000 2.012 110 L HA -0.223 4.122 4.340 0.008 0.000 0.210 110 L C 2.727 179.487 176.870 -0.183 0.000 1.073 110 L CA 1.292 55.943 54.840 -0.315 0.000 0.748 110 L CB -0.571 41.227 42.059 -0.435 0.000 0.891 110 L HN 0.313 nan 8.230 nan 0.000 0.431 111 E N 0.244 120.356 120.200 -0.146 0.000 2.072 111 E HA -0.159 4.196 4.350 0.008 0.000 0.190 111 E C 2.179 178.744 176.600 -0.059 0.000 0.982 111 E CA 0.883 57.231 56.400 -0.086 0.000 0.803 111 E CB -0.042 29.620 29.700 -0.064 0.000 0.755 111 E HN 0.461 nan 8.360 nan 0.000 0.453 112 K N 0.541 120.911 120.400 -0.050 0.000 2.057 112 K HA -0.055 4.270 4.320 0.008 0.000 0.207 112 K C 2.118 178.697 176.600 -0.035 0.000 1.049 112 K CA 0.915 57.191 56.287 -0.019 0.000 0.931 112 K CB -0.055 32.457 32.500 0.021 0.000 0.714 112 K HN 0.079 nan 8.250 nan 0.000 0.440 113 L N -0.138 121.036 121.223 -0.081 0.000 2.592 113 L HA 0.201 4.546 4.340 0.008 0.000 0.227 113 L C 0.594 177.426 176.870 -0.063 0.000 1.127 113 L CA -0.058 54.735 54.840 -0.080 0.000 0.884 113 L CB 0.036 42.017 42.059 -0.129 0.000 1.065 113 L HN 0.126 nan 8.230 nan 0.000 0.457 114 A N 1.321 124.101 122.820 -0.066 0.000 2.791 114 A HA -0.215 4.110 4.320 0.008 0.000 0.292 114 A C 0.369 177.917 177.584 -0.060 0.000 1.487 114 A CA 1.236 53.239 52.037 -0.057 0.000 0.760 114 A CB -2.536 16.442 19.000 -0.037 0.000 1.031 114 A HN 0.584 nan 8.150 nan 0.000 0.503 115 I N -4.291 116.230 120.570 -0.082 0.000 3.133 115 I HA 0.951 5.126 4.170 0.008 0.000 0.311 115 I C 0.354 176.420 176.117 -0.085 0.000 1.072 115 I CA -0.896 60.361 61.300 -0.072 0.000 1.015 115 I CB 2.198 40.157 38.000 -0.068 0.000 1.233 115 I HN 0.705 nan 8.210 nan 0.000 0.473 116 A N 2.236 125.023 122.820 -0.055 0.000 2.311 116 A HA 0.733 5.058 4.320 0.008 0.000 0.334 116 A C -2.071 175.504 177.584 -0.014 0.000 1.139 116 A CA -1.837 50.174 52.037 -0.043 0.000 0.830 116 A CB 0.572 19.561 19.000 -0.018 0.000 1.234 116 A HN 0.654 nan 8.150 nan 0.000 0.483 117 P HA -0.214 nan 4.420 nan 0.000 0.216 117 P C 1.166 178.536 177.300 0.116 0.000 1.153 117 P CA 1.730 64.929 63.100 0.164 0.000 0.858 117 P CB 0.097 31.920 31.700 0.205 0.000 0.789 118 E N -0.791 119.444 120.200 0.059 0.000 2.333 118 E HA -0.169 4.186 4.350 0.008 0.000 0.198 118 E C 0.768 177.391 176.600 0.037 0.000 1.007 118 E CA 1.000 57.425 56.400 0.041 0.000 0.845 118 E CB -1.075 28.639 29.700 0.024 0.000 0.766 118 E HN 0.318 nan 8.360 nan 0.000 0.507 119 N N 0.959 119.680 118.700 0.034 0.000 2.383 119 N HA 0.074 4.819 4.740 0.008 0.000 0.192 119 N C -0.302 175.232 175.510 0.040 0.000 1.141 119 N CA 0.143 53.207 53.050 0.024 0.000 0.851 119 N CB 0.993 39.482 38.487 0.002 0.000 0.976 119 N HN 0.011 nan 8.380 nan 0.000 0.465 120 V N 0.541 120.503 119.914 0.079 0.000 2.581 120 V HA 0.732 4.857 4.120 0.008 0.000 0.303 120 V C -0.062 176.100 176.094 0.113 0.000 1.041 120 V CA -1.165 61.208 62.300 0.120 0.000 0.907 120 V CB 1.762 33.734 31.823 0.249 0.000 0.994 120 V HN 0.073 nan 8.190 nan 0.000 0.442 121 A N 3.566 126.449 122.820 0.105 0.000 2.350 121 A HA 0.830 5.155 4.320 0.008 0.000 0.324 121 A C -1.596 176.073 177.584 0.142 0.000 1.118 121 A CA -0.549 51.551 52.037 0.105 0.000 0.783 121 A CB 1.180 20.216 19.000 0.061 0.000 1.236 121 A HN 0.884 nan 8.150 nan 0.000 0.457 122 Y N 1.807 122.123 120.300 0.028 0.000 2.373 122 Y HA 0.534 5.088 4.550 0.008 0.000 0.336 122 Y C -1.031 174.895 175.900 0.044 0.000 0.979 122 Y CA -0.654 57.459 58.100 0.021 0.000 1.080 122 Y CB 2.012 40.450 38.460 -0.037 0.000 1.190 122 Y HN 0.490 nan 8.280 nan 0.000 0.446 123 V N 6.039 125.947 119.914 -0.010 0.000 2.347 123 V HA 0.779 4.904 4.120 0.008 0.000 0.280 123 V C 0.235 176.406 176.094 0.129 0.000 1.021 123 V CA -0.180 62.172 62.300 0.087 0.000 0.847 123 V CB 0.845 32.678 31.823 0.016 0.000 0.990 123 V HN 0.931 nan 8.190 nan 0.000 0.444 124 G N 2.435 111.403 108.800 0.280 0.000 2.730 124 G HA2 0.594 4.559 3.960 0.008 0.000 0.289 124 G HA3 0.594 4.559 3.960 0.008 0.000 0.289 124 G C -0.374 174.634 174.900 0.179 0.000 1.341 124 G CA 0.028 45.315 45.100 0.311 0.000 0.932 124 G HN 0.691 nan 8.290 nan 0.000 0.481 125 D N -2.243 118.250 120.400 0.156 0.000 2.401 125 D HA 0.146 4.791 4.640 0.008 0.000 0.269 125 D C -0.283 176.082 176.300 0.109 0.000 1.117 125 D CA 0.106 54.172 54.000 0.109 0.000 0.829 125 D CB 0.917 41.767 40.800 0.084 0.000 1.350 125 D HN 0.240 nan 8.370 nan 0.000 0.529 126 D N -0.786 119.676 120.400 0.104 0.000 2.610 126 D HA 0.264 4.909 4.640 0.008 0.000 0.271 126 D C 1.084 177.398 176.300 0.023 0.000 1.174 126 D CA -0.609 53.426 54.000 0.060 0.000 0.949 126 D CB 1.539 42.362 40.800 0.038 0.000 1.430 126 D HN -0.053 nan 8.370 nan 0.000 0.467 127 L N 0.961 122.139 121.223 -0.075 0.000 2.131 127 L HA -0.090 4.255 4.340 0.008 0.000 0.210 127 L C 2.281 179.160 176.870 0.015 0.000 1.092 127 L CA 0.558 55.362 54.840 -0.061 0.000 0.759 127 L CB -0.286 41.669 42.059 -0.174 0.000 0.903 127 L HN 0.459 nan 8.230 nan 0.000 0.435 128 I N 0.536 121.105 120.570 -0.002 0.000 2.399 128 I HA -0.312 3.863 4.170 0.008 0.000 0.254 128 I C 1.850 177.964 176.117 -0.005 0.000 1.146 128 I CA 1.606 62.910 61.300 0.005 0.000 1.412 128 I CB -0.389 37.617 38.000 0.011 0.000 1.076 128 I HN 0.238 nan 8.210 nan 0.000 0.432 129 D N -0.927 119.481 120.400 0.013 0.000 2.277 129 D HA -0.205 4.440 4.640 0.008 0.000 0.208 129 D C 1.833 178.017 176.300 -0.194 0.000 0.962 129 D CA 0.560 54.503 54.000 -0.095 0.000 0.865 129 D CB -0.441 40.386 40.800 0.045 0.000 0.939 129 D HN 0.584 nan 8.370 nan 0.000 0.510 130 W N 1.943 123.114 121.300 -0.214 0.000 2.358 130 W HA -0.112 4.552 4.660 0.007 0.000 0.303 130 W C -1.215 175.162 176.519 -0.237 0.000 1.208 130 W CA 0.828 58.049 57.345 -0.206 0.000 1.274 130 W CB -0.873 28.509 29.460 -0.130 0.000 1.138 130 W HN 0.036 nan 8.180 nan 0.000 0.515 131 P HA -0.215 nan 4.420 nan 0.000 0.216 131 P C 1.705 178.659 177.300 -0.578 0.000 1.150 131 P CA 2.074 64.925 63.100 -0.415 0.000 0.843 131 P CB -0.214 31.353 31.700 -0.222 0.000 0.787 132 V N -1.561 117.966 119.914 -0.645 0.000 2.379 132 V HA -0.154 3.971 4.120 0.008 0.000 0.243 132 V C 2.392 177.929 176.094 -0.928 0.000 1.035 132 V CA 1.571 63.350 62.300 -0.869 0.000 1.035 132 V CB -1.111 30.168 31.823 -0.907 0.000 0.673 132 V HN 0.049 nan 8.190 nan 0.000 0.457 133 M N -0.173 118.887 119.600 -0.901 0.000 2.195 133 M HA -0.249 4.236 4.480 0.008 0.000 0.260 133 M C 2.200 178.005 176.300 -0.824 0.000 1.066 133 M CA 1.826 56.721 55.300 -0.676 0.000 1.089 133 M CB -0.463 31.954 32.600 -0.305 0.000 1.377 133 M HN 0.369 nan 8.290 nan 0.000 0.411 134 E N 0.374 119.769 120.200 -1.343 0.000 2.265 134 E HA -0.196 4.159 4.350 0.008 0.000 0.196 134 E C 1.488 177.738 176.600 -0.583 0.000 0.996 134 E CA 1.026 56.685 56.400 -1.235 0.000 0.832 134 E CB 0.197 29.121 29.700 -1.292 0.000 0.756 134 E HN 0.495 nan 8.360 nan 0.000 0.491 135 K N 0.031 120.112 120.400 -0.531 0.000 2.334 135 K HA 0.057 4.382 4.320 0.008 0.000 0.195 135 K C 0.842 177.336 176.600 -0.176 0.000 1.045 135 K CA 0.232 56.327 56.287 -0.321 0.000 1.004 135 K CB 0.926 33.213 32.500 -0.355 0.000 0.837 135 K HN 0.008 nan 8.250 nan 0.000 0.510 136 V N -1.824 117.965 119.914 -0.209 0.000 3.214 136 V HA 0.327 4.452 4.120 0.008 0.000 0.306 136 V C 1.357 177.450 176.094 -0.001 0.000 1.078 136 V CA -0.118 62.159 62.300 -0.037 0.000 1.077 136 V CB 1.030 32.851 31.823 -0.004 0.000 1.121 136 V HN 0.178 nan 8.190 nan 0.000 0.468 137 G N 0.635 109.460 108.800 0.043 0.000 2.403 137 G HA2 0.050 4.015 3.960 0.008 0.000 0.216 137 G HA3 0.050 4.015 3.960 0.008 0.000 0.216 137 G C 0.304 175.229 174.900 0.041 0.000 1.154 137 G CA 0.996 46.118 45.100 0.037 0.000 0.784 137 G HN 0.755 nan 8.290 nan 0.000 0.538 138 L N 1.797 123.053 121.223 0.055 0.000 2.415 138 L HA 0.533 4.878 4.340 0.008 0.000 0.268 138 L C -0.083 176.848 176.870 0.101 0.000 0.984 138 L CA -0.987 53.895 54.840 0.071 0.000 0.853 138 L CB 1.745 43.836 42.059 0.053 0.000 1.215 138 L HN 0.067 nan 8.230 nan 0.000 0.419 139 S N 3.777 119.546 115.700 0.115 0.000 2.525 139 S HA 0.874 5.349 4.470 0.008 0.000 0.278 139 S C -0.442 174.279 174.600 0.201 0.000 1.234 139 S CA -0.633 57.661 58.200 0.156 0.000 1.058 139 S CB 1.682 64.973 63.200 0.153 0.000 0.983 139 S HN 0.394 nan 8.310 nan 0.000 0.495 140 V N 1.826 121.872 119.914 0.220 0.000 2.577 140 V HA 0.771 4.896 4.120 0.008 0.000 0.303 140 V C 0.048 176.252 176.094 0.182 0.000 1.042 140 V CA -0.768 61.661 62.300 0.214 0.000 0.872 140 V CB 1.477 33.432 31.823 0.220 0.000 0.998 140 V HN 1.212 nan 8.190 nan 0.000 0.423 141 A N 4.125 127.016 122.820 0.119 0.000 2.304 141 A HA 0.841 5.166 4.320 0.008 0.000 0.323 141 A C -0.043 177.559 177.584 0.030 0.000 1.195 141 A CA -0.558 51.527 52.037 0.079 0.000 0.826 141 A CB 1.360 20.386 19.000 0.042 0.000 1.184 141 A HN 1.397 nan 8.150 nan 0.000 0.496 142 V N 0.483 120.421 119.914 0.040 0.000 3.096 142 V HA 0.462 4.587 4.120 0.008 0.000 0.306 142 V C 1.487 177.570 176.094 -0.019 0.000 1.088 142 V CA 0.284 62.591 62.300 0.011 0.000 1.129 142 V CB 0.092 31.931 31.823 0.027 0.000 1.014 142 V HN 1.394 nan 8.190 nan 0.000 0.486 143 A N 2.148 124.947 122.820 -0.035 0.000 1.917 143 A HA -0.171 4.154 4.320 0.008 0.000 0.219 143 A C 1.507 179.070 177.584 -0.035 0.000 1.182 143 A CA 1.955 53.964 52.037 -0.047 0.000 0.633 143 A CB -0.800 18.178 19.000 -0.037 0.000 0.819 143 A HN 1.187 nan 8.150 nan 0.000 0.448 144 D N -0.756 119.632 120.400 -0.019 0.000 2.525 144 D HA 0.497 5.142 4.640 0.008 0.000 0.229 144 D C 0.442 176.736 176.300 -0.009 0.000 1.202 144 D CA 0.304 54.292 54.000 -0.020 0.000 0.828 144 D CB -0.653 40.139 40.800 -0.014 0.000 1.008 144 D HN 0.394 nan 8.370 nan 0.000 0.493 145 A N 0.482 123.303 122.820 0.002 0.000 2.387 145 A HA 0.078 4.403 4.320 0.008 0.000 0.251 145 A C 0.476 178.078 177.584 0.029 0.000 1.113 145 A CA -0.339 51.718 52.037 0.034 0.000 0.794 145 A CB -0.101 18.927 19.000 0.047 0.000 1.069 145 A HN 0.520 nan 8.150 nan 0.000 0.506 146 H N 0.672 119.733 119.070 -0.016 0.000 3.034 146 H HA 0.026 4.587 4.556 0.008 0.000 0.324 146 H C -1.599 173.701 175.328 -0.047 0.000 1.015 146 H CA -0.807 55.224 56.048 -0.029 0.000 1.429 146 H CB 0.761 30.507 29.762 -0.025 0.000 1.429 146 H HN 0.217 nan 8.280 nan 0.000 0.585 147 P HA -0.188 nan 4.420 nan 0.000 0.216 147 P C 1.765 179.021 177.300 -0.073 0.000 1.154 147 P CA 1.282 64.246 63.100 -0.226 0.000 0.865 147 P CB 0.157 31.673 31.700 -0.308 0.000 0.789 148 L N -2.234 119.044 121.223 0.092 0.000 2.291 148 L HA -0.097 4.248 4.340 0.008 0.000 0.214 148 L C 2.287 179.120 176.870 -0.062 0.000 1.120 148 L CA 0.496 55.367 54.840 0.052 0.000 0.799 148 L CB -0.622 41.501 42.059 0.106 0.000 0.925 148 L HN -0.006 nan 8.230 nan 0.000 0.446 149 L N -0.139 121.085 121.223 0.002 0.000 2.131 149 L HA -0.094 4.251 4.340 0.008 0.000 0.206 149 L C 2.266 179.065 176.870 -0.119 0.000 1.087 149 L CA 1.445 56.226 54.840 -0.099 0.000 0.767 149 L CB -0.152 41.915 42.059 0.014 0.000 0.917 149 L HN 0.055 nan 8.230 nan 0.000 0.441 150 I N 0.331 120.858 120.570 -0.070 0.000 2.113 150 I HA -0.273 3.902 4.170 0.008 0.000 0.242 150 I C -0.403 175.660 176.117 -0.090 0.000 1.064 150 I CA 1.554 62.812 61.300 -0.070 0.000 1.320 150 I CB -1.545 36.415 38.000 -0.067 0.000 1.028 150 I HN 0.277 nan 8.210 nan 0.000 0.406 151 P HA -0.090 nan 4.420 nan 0.000 0.228 151 P C 1.173 178.395 177.300 -0.130 0.000 1.151 151 P CA 1.198 64.235 63.100 -0.106 0.000 0.770 151 P CB -0.063 31.572 31.700 -0.108 0.000 0.786 152 R N -0.659 119.707 120.500 -0.222 0.000 2.173 152 R HA 0.267 4.612 4.340 0.008 0.000 0.208 152 R C 1.075 177.358 176.300 -0.028 0.000 1.035 152 R CA 0.137 56.036 56.100 -0.334 0.000 1.004 152 R CB -0.246 29.425 30.300 -1.048 0.000 0.917 152 R HN 0.108 nan 8.270 nan 0.000 0.462 153 A N 1.373 124.215 122.820 0.038 0.000 2.351 153 A HA 0.066 4.391 4.320 0.008 0.000 0.257 153 A C 0.233 177.900 177.584 0.138 0.000 1.087 153 A CA -0.459 51.678 52.037 0.165 0.000 0.798 153 A CB 0.424 19.503 19.000 0.133 0.000 1.033 153 A HN 0.043 nan 8.150 nan 0.000 0.488 154 D N -0.953 119.550 120.400 0.172 0.000 2.178 154 D HA -0.042 4.603 4.640 0.008 0.000 0.202 154 D C -0.245 176.179 176.300 0.207 0.000 0.974 154 D CA 2.032 56.128 54.000 0.160 0.000 0.841 154 D CB -0.002 40.886 40.800 0.148 0.000 0.953 154 D HN 0.535 nan 8.370 nan 0.000 0.478 155 Y N -0.224 120.109 120.300 0.056 0.000 2.504 155 Y HA 0.387 4.944 4.550 0.012 0.000 0.344 155 Y C -1.455 174.466 175.900 0.035 0.000 1.023 155 Y CA -0.952 57.171 58.100 0.039 0.000 1.020 155 Y CB 1.702 40.181 38.460 0.033 0.000 1.282 155 Y HN -0.396 nan 8.280 nan 0.000 0.454 156 V N 4.944 124.449 119.914 -0.681 0.000 2.444 156 V HA 0.350 4.475 4.120 0.008 0.000 0.294 156 V C -0.129 175.490 176.094 -0.792 0.000 1.022 156 V CA -0.666 61.334 62.300 -0.500 0.000 0.850 156 V CB 1.630 33.286 31.823 -0.278 0.000 0.992 156 V HN 0.895 nan 8.190 nan 0.000 0.426 157 T N 2.374 116.690 114.554 -0.396 0.000 2.900 157 T HA 0.227 4.582 4.350 0.008 0.000 0.307 157 T C 1.032 175.632 174.700 -0.168 0.000 1.065 157 T CA -0.214 61.757 62.100 -0.214 0.000 1.105 157 T CB 1.071 69.915 68.868 -0.040 0.000 0.979 157 T HN 0.503 nan 8.240 nan 0.000 0.544 158 R N 0.571 121.021 120.500 -0.083 0.000 2.093 158 R HA 0.245 4.590 4.340 0.008 0.000 0.224 158 R C 0.618 176.920 176.300 0.003 0.000 1.101 158 R CA 0.637 56.730 56.100 -0.011 0.000 0.979 158 R CB -0.252 30.104 30.300 0.094 0.000 0.877 158 R HN 0.621 nan 8.270 nan 0.000 0.441 159 I N 0.974 121.536 120.570 -0.012 0.000 2.428 159 I HA 0.273 4.448 4.170 0.008 0.000 0.289 159 I C 0.575 176.691 176.117 -0.001 0.000 1.019 159 I CA -1.364 59.943 61.300 0.011 0.000 1.351 159 I CB 0.643 38.653 38.000 0.016 0.000 1.412 159 I HN 0.049 nan 8.210 nan 0.000 0.513 160 A N 4.594 127.421 122.820 0.011 0.000 2.366 160 A HA 0.570 4.895 4.320 0.008 0.000 0.249 160 A C 0.816 178.410 177.584 0.017 0.000 1.084 160 A CA -0.086 51.956 52.037 0.008 0.000 0.794 160 A CB -0.045 18.960 19.000 0.009 0.000 1.034 160 A HN 0.909 nan 8.150 nan 0.000 0.491 161 G N -0.888 107.923 108.800 0.018 0.000 2.414 161 G HA2 0.485 4.450 3.960 0.008 0.000 0.236 161 G HA3 0.485 4.450 3.960 0.008 0.000 0.236 161 G C 1.251 176.168 174.900 0.028 0.000 1.293 161 G CA 0.485 45.601 45.100 0.026 0.000 0.869 161 G HN 2.324 nan 8.290 nan 0.000 0.556 162 G N 1.634 110.458 108.800 0.040 0.000 2.189 162 G HA2 -0.284 3.681 3.960 0.008 0.000 0.267 162 G HA3 -0.284 3.681 3.960 0.008 0.000 0.267 162 G C 1.301 176.232 174.900 0.052 0.000 0.975 162 G CA 0.718 45.844 45.100 0.044 0.000 0.644 162 G HN 0.713 nan 8.290 nan 0.000 0.537 163 R N -0.377 120.152 120.500 0.049 0.000 2.437 163 R HA 0.411 4.756 4.340 0.008 0.000 0.257 163 R C 1.657 177.996 176.300 0.066 0.000 0.927 163 R CA 1.041 57.173 56.100 0.053 0.000 1.078 163 R CB 0.712 31.038 30.300 0.044 0.000 1.161 163 R HN 1.312 nan 8.270 nan 0.000 0.529 164 G N -0.108 108.731 108.800 0.065 0.000 2.276 164 G HA2 -0.160 3.805 3.960 0.008 0.000 0.177 164 G HA3 -0.160 3.805 3.960 0.008 0.000 0.177 164 G C 0.849 175.767 174.900 0.031 0.000 1.017 164 G CA 0.091 45.235 45.100 0.073 0.000 0.750 164 G HN 0.262 nan 8.290 nan 0.000 0.506 165 A N -0.027 122.803 122.820 0.017 0.000 1.933 165 A HA 0.275 4.600 4.320 0.008 0.000 0.218 165 A C 2.499 180.076 177.584 -0.011 0.000 1.175 165 A CA 2.478 54.507 52.037 -0.014 0.000 0.628 165 A CB -0.325 18.680 19.000 0.008 0.000 0.814 165 A HN 0.992 nan 8.150 nan 0.000 0.444 166 V N -0.088 119.839 119.914 0.022 0.000 2.358 166 V HA -0.202 3.923 4.120 0.008 0.000 0.246 166 V C 2.644 178.751 176.094 0.023 0.000 1.047 166 V CA 2.217 64.533 62.300 0.026 0.000 1.035 166 V CB -0.753 31.097 31.823 0.045 0.000 0.658 166 V HN 0.641 nan 8.190 nan 0.000 0.452 167 R N 0.958 121.485 120.500 0.046 0.000 2.091 167 R HA -0.223 4.122 4.340 0.008 0.000 0.238 167 R C 2.229 178.557 176.300 0.046 0.000 1.136 167 R CA 2.312 58.462 56.100 0.082 0.000 0.959 167 R CB -0.692 29.692 30.300 0.140 0.000 0.856 167 R HN 0.665 nan 8.270 nan 0.000 0.437 168 E N -0.680 119.457 120.200 -0.105 0.000 2.077 168 E HA -0.147 4.208 4.350 0.008 0.000 0.193 168 E C 1.695 178.191 176.600 -0.173 0.000 0.989 168 E CA 1.615 57.769 56.400 -0.411 0.000 0.800 168 E CB 0.063 29.285 29.700 -0.797 0.000 0.746 168 E HN 0.246 nan 8.360 nan 0.000 0.452 169 V N 0.458 120.325 119.914 -0.079 0.000 2.358 169 V HA -0.294 3.831 4.120 0.008 0.000 0.246 169 V C 2.552 178.628 176.094 -0.031 0.000 1.047 169 V CA 1.556 63.829 62.300 -0.045 0.000 1.035 169 V CB -0.425 31.398 31.823 0.001 0.000 0.658 169 V HN 0.535 nan 8.190 nan 0.000 0.452 170 C N 0.159 119.457 119.300 -0.004 0.000 2.429 170 C HA -0.163 4.302 4.460 0.008 0.000 0.277 170 C C 2.544 177.548 174.990 0.024 0.000 1.262 170 C CA 0.910 59.932 59.018 0.007 0.000 1.733 170 C CB -1.063 26.686 27.740 0.014 0.000 2.010 170 C HN 0.591 nan 8.230 nan 0.000 0.483 171 D N 0.590 121.029 120.400 0.066 0.000 2.123 171 D HA -0.119 4.526 4.640 0.008 0.000 0.196 171 D C 1.902 178.244 176.300 0.070 0.000 0.992 171 D CA 0.952 55.020 54.000 0.115 0.000 0.833 171 D CB -0.564 40.394 40.800 0.263 0.000 0.954 171 D HN 0.376 nan 8.370 nan 0.000 0.455 172 L N 0.482 121.716 121.223 0.018 0.000 2.056 172 L HA -0.088 4.257 4.340 0.008 0.000 0.207 172 L C 2.125 178.967 176.870 -0.048 0.000 1.078 172 L CA 1.353 56.164 54.840 -0.047 0.000 0.749 172 L CB -0.464 41.484 42.059 -0.184 0.000 0.901 172 L HN 0.006 nan 8.230 nan 0.000 0.433 173 L N -1.213 119.986 121.223 -0.040 0.000 2.046 173 L HA -0.219 4.126 4.340 0.008 0.000 0.208 173 L C 2.490 179.352 176.870 -0.013 0.000 1.077 173 L CA 1.243 56.066 54.840 -0.028 0.000 0.747 173 L CB -0.588 41.458 42.059 -0.022 0.000 0.896 173 L HN 0.312 nan 8.230 nan 0.000 0.432 174 L N -0.914 120.308 121.223 -0.003 0.000 2.093 174 L HA -0.204 4.141 4.340 0.008 0.000 0.208 174 L C 2.528 179.403 176.870 0.008 0.000 1.085 174 L CA 0.531 55.373 54.840 0.003 0.000 0.755 174 L CB -0.458 41.607 42.059 0.011 0.000 0.904 174 L HN 0.232 nan 8.230 nan 0.000 0.435 175 L N 0.500 121.730 121.223 0.013 0.000 2.017 175 L HA -0.125 4.220 4.340 0.008 0.000 0.208 175 L C 2.607 179.479 176.870 0.002 0.000 1.073 175 L CA 2.058 56.906 54.840 0.013 0.000 0.745 175 L CB -0.767 41.304 42.059 0.021 0.000 0.894 175 L HN 0.144 nan 8.230 nan 0.000 0.432 176 A N -1.451 121.364 122.820 -0.008 0.000 2.015 176 A HA -0.174 4.151 4.320 0.008 0.000 0.219 176 A C 1.997 179.577 177.584 -0.006 0.000 1.163 176 A CA 1.431 53.462 52.037 -0.011 0.000 0.646 176 A CB -0.420 18.566 19.000 -0.023 0.000 0.806 176 A HN 0.679 nan 8.150 nan 0.000 0.448 177 Q N -1.171 118.627 119.800 -0.005 0.000 2.204 177 Q HA 0.325 4.670 4.340 0.008 0.000 0.209 177 Q C 0.538 176.538 176.000 -0.000 0.000 0.861 177 Q CA 0.128 55.929 55.803 -0.003 0.000 0.971 177 Q CB 0.295 29.030 28.738 -0.005 0.000 1.095 177 Q HN 0.759 nan 8.270 nan 0.000 0.486 178 G N 1.957 110.758 108.800 0.002 0.000 2.333 178 G HA2 -0.294 3.671 3.960 0.008 0.000 0.296 178 G HA3 -0.294 3.671 3.960 0.008 0.000 0.296 178 G C -0.367 174.537 174.900 0.005 0.000 1.059 178 G CA 0.536 45.638 45.100 0.004 0.000 1.050 178 G HN 0.239 nan 8.290 nan 0.000 0.508 179 K N 0.000 120.404 120.400 0.007 0.000 2.780 179 K HA 0.000 4.325 4.320 0.008 0.000 0.191 179 K CA 0.000 56.292 56.287 0.008 0.000 0.838 179 K CB 0.000 32.501 32.500 0.001 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543