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 2cmv_1_B DATA FIRST_RESID 4 DATA SEQUENCE KIQGGSVVEM QGDEMTRIIW ELIKEKLILP YVELDLHSYD LGIENRDATN DATA SEQUENCE DQVTKDAAEA IKKYNVGVKC ATITPDEKRV EEFKLKQMWK SPNGTIRNIL DATA SEQUENCE GGTVFREAII CKNIPRLVTG WVKPIIIGRH AYGDQYRATD FVVPGPGKVE DATA SEQUENCE ITYTPKDGTQ KVTYMVHDFE EGGGVAMGMY NQDKSIEDFA HSSFQMALSK DATA SEQUENCE GWPLYLSTKN TILKKYDGRF KDIFQEIYDK KYKSQFEAQN ICYEHRLIDD DATA SEQUENCE MVAQAMKSEG GFIWACKNYD GDVQSDSVAQ GYGSLGMMTS VLICPDGKTV DATA SEQUENCE EAEAAHGTVT RHYRMYQKGQ ETSTNPIASI FAWSRGLAHR AKLDNNTELS DATA SEQUENCE FFAKALEDVC IETIEAGFMT KDLAACIKGL PNVQRSDYLN TFEFMDKLGE DATA SEQUENCE NLKAKLAQA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.576 176.600 -0.040 0.000 0.988 4 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 4 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 5 I N 2.447 122.977 120.570 -0.068 0.000 2.440 5 I HA 0.131 4.312 4.170 0.019 0.000 0.294 5 I C 0.243 176.324 176.117 -0.061 0.000 0.995 5 I CA -0.836 60.428 61.300 -0.059 0.000 1.306 5 I CB 1.066 39.017 38.000 -0.083 0.000 1.407 5 I HN 0.241 nan 8.210 nan 0.000 0.501 6 Q N 5.205 124.987 119.800 -0.029 0.000 2.452 6 Q HA 0.158 4.510 4.340 0.019 0.000 0.230 6 Q C 1.014 177.009 176.000 -0.008 0.000 1.180 6 Q CA -0.066 55.726 55.803 -0.019 0.000 0.914 6 Q CB 0.684 29.418 28.738 -0.006 0.000 1.408 6 Q HN 0.935 nan 8.270 nan 0.000 0.520 7 G N 1.604 110.396 108.800 -0.014 0.000 2.511 7 G HA2 0.106 4.078 3.960 0.019 0.000 0.216 7 G HA3 0.106 4.078 3.960 0.019 0.000 0.216 7 G C 0.668 175.588 174.900 0.033 0.000 1.218 7 G CA 0.659 45.766 45.100 0.012 0.000 0.788 7 G HN 0.883 nan 8.290 nan 0.000 0.560 8 G N -1.783 107.036 108.800 0.032 0.000 2.318 8 G HA2 0.142 4.114 3.960 0.019 0.000 0.367 8 G HA3 0.142 4.114 3.960 0.019 0.000 0.367 8 G C -0.405 174.520 174.900 0.041 0.000 1.260 8 G CA 0.066 45.191 45.100 0.041 0.000 1.055 8 G HN 0.782 nan 8.290 nan 0.000 0.484 9 S N -0.140 115.586 115.700 0.043 0.000 2.430 9 S HA 0.511 4.993 4.470 0.019 0.000 0.282 9 S C 0.102 174.696 174.600 -0.010 0.000 1.186 9 S CA -0.169 58.015 58.200 -0.027 0.000 1.060 9 S CB 0.777 63.989 63.200 0.021 0.000 0.966 9 S HN 1.043 nan 8.310 nan 0.000 0.501 10 V N 4.800 124.714 119.914 0.001 0.000 2.638 10 V HA 0.345 4.476 4.120 0.019 0.000 0.306 10 V C -0.233 175.897 176.094 0.061 0.000 1.052 10 V CA -0.804 61.521 62.300 0.042 0.000 0.885 10 V CB 2.189 34.063 31.823 0.084 0.000 0.999 10 V HN 0.567 nan 8.190 nan 0.000 0.424 11 V N 4.414 124.364 119.914 0.058 0.000 2.432 11 V HA 0.334 4.466 4.120 0.019 0.000 0.271 11 V C 0.319 176.486 176.094 0.121 0.000 1.046 11 V CA -0.167 62.217 62.300 0.140 0.000 0.945 11 V CB 1.189 33.083 31.823 0.117 0.000 0.992 11 V HN 0.924 nan 8.190 nan 0.000 0.471 12 E N 4.632 124.960 120.200 0.214 0.000 2.232 12 E HA 0.709 5.070 4.350 0.019 0.000 0.265 12 E C -1.151 175.593 176.600 0.239 0.000 1.001 12 E CA -0.855 55.680 56.400 0.225 0.000 0.870 12 E CB 1.631 31.543 29.700 0.354 0.000 1.175 12 E HN 0.614 nan 8.360 nan 0.000 0.407 13 M N 2.976 122.662 119.600 0.143 0.000 2.221 13 M HA 0.155 4.647 4.480 0.019 0.000 0.259 13 M C -0.829 175.297 176.300 -0.290 0.000 1.001 13 M CA -0.548 54.736 55.300 -0.027 0.000 1.009 13 M CB 2.133 34.662 32.600 -0.118 0.000 1.939 13 M HN 0.343 nan 8.290 nan 0.000 0.477 14 Q N 0.896 120.583 119.800 -0.188 0.000 2.382 14 Q HA 0.677 5.029 4.340 0.019 0.000 0.229 14 Q C 0.130 175.922 176.000 -0.346 0.000 1.006 14 Q CA 0.327 55.916 55.803 -0.356 0.000 0.916 14 Q CB 1.850 30.537 28.738 -0.086 0.000 1.235 14 Q HN 0.957 nan 8.270 nan 0.000 0.512 15 G N 0.613 109.197 108.800 -0.360 0.000 3.291 15 G HA2 0.378 4.350 3.960 0.019 0.000 0.173 15 G HA3 0.378 4.350 3.960 0.019 0.000 0.173 15 G C -0.963 173.820 174.900 -0.196 0.000 1.099 15 G CA -0.247 44.685 45.100 -0.280 0.000 0.794 15 G HN 0.557 nan 8.290 nan 0.000 0.651 16 D N -0.372 119.922 120.400 -0.177 0.000 2.523 16 D HA 0.409 5.060 4.640 0.019 0.000 0.236 16 D C -0.175 175.982 176.300 -0.238 0.000 1.094 16 D CA -0.190 53.696 54.000 -0.189 0.000 0.942 16 D CB 2.665 43.363 40.800 -0.169 0.000 1.447 16 D HN 0.556 nan 8.370 nan 0.000 0.479 17 E N -0.445 119.495 120.200 -0.433 0.000 3.548 17 E HA -0.344 4.018 4.350 0.019 0.000 0.311 17 E C 1.062 177.357 176.600 -0.509 0.000 1.526 17 E CA 0.797 56.630 56.400 -0.945 0.000 2.079 17 E CB -0.671 28.549 29.700 -0.801 0.000 1.934 17 E HN 0.343 nan 8.360 nan 0.000 0.458 18 M N 0.799 120.237 119.600 -0.271 0.000 2.116 18 M HA -0.176 4.315 4.480 0.019 0.000 0.255 18 M C 2.404 178.707 176.300 0.006 0.000 1.075 18 M CA 2.911 58.201 55.300 -0.016 0.000 1.087 18 M CB -0.936 31.718 32.600 0.090 0.000 1.340 18 M HN 0.668 nan 8.290 nan 0.000 0.402 19 T N -2.828 111.740 114.554 0.024 0.000 3.055 19 T HA -0.084 4.278 4.350 0.019 0.000 0.265 19 T C 1.866 176.640 174.700 0.123 0.000 1.111 19 T CA 1.131 63.300 62.100 0.115 0.000 1.118 19 T CB -0.424 68.522 68.868 0.130 0.000 0.909 19 T HN 0.548 nan 8.240 nan 0.000 0.501 20 R N 0.521 121.035 120.500 0.024 0.000 2.066 20 R HA 0.080 4.432 4.340 0.019 0.000 0.232 20 R C 2.135 178.532 176.300 0.162 0.000 1.131 20 R CA 1.161 57.292 56.100 0.051 0.000 0.955 20 R CB -0.491 29.793 30.300 -0.027 0.000 0.851 20 R HN 0.432 nan 8.270 nan 0.000 0.432 21 I N 0.864 121.499 120.570 0.108 0.000 2.060 21 I HA -0.299 3.883 4.170 0.019 0.000 0.233 21 I C 2.295 178.517 176.117 0.176 0.000 1.054 21 I CA 1.552 62.925 61.300 0.123 0.000 1.318 21 I CB -0.313 37.696 38.000 0.014 0.000 1.054 21 I HN 0.173 nan 8.210 nan 0.000 0.395 22 I N -0.144 120.521 120.570 0.158 0.000 2.161 22 I HA -0.427 3.754 4.170 0.019 0.000 0.246 22 I C 2.388 178.655 176.117 0.251 0.000 1.048 22 I CA 1.920 63.331 61.300 0.184 0.000 1.314 22 I CB -0.561 37.550 38.000 0.185 0.000 1.014 22 I HN 0.545 nan 8.210 nan 0.000 0.418 23 W N 1.633 123.003 121.300 0.116 0.000 2.392 23 W HA -0.166 4.505 4.660 0.018 0.000 0.279 23 W C 2.295 178.881 176.519 0.113 0.000 1.225 23 W CA 1.306 58.751 57.345 0.166 0.000 1.233 23 W CB -0.016 29.559 29.460 0.192 0.000 1.122 23 W HN 0.204 nan 8.180 nan 0.000 0.561 24 E N 0.673 121.029 120.200 0.258 0.000 2.006 24 E HA -0.186 4.176 4.350 0.019 0.000 0.192 24 E C 2.340 178.948 176.600 0.013 0.000 0.993 24 E CA 1.309 57.786 56.400 0.128 0.000 0.808 24 E CB -1.141 28.645 29.700 0.143 0.000 0.764 24 E HN 0.323 nan 8.360 nan 0.000 0.449 25 L N 0.711 121.966 121.223 0.052 0.000 2.064 25 L HA -0.257 4.095 4.340 0.019 0.000 0.216 25 L C 2.599 179.424 176.870 -0.075 0.000 1.077 25 L CA 1.111 55.965 54.840 0.023 0.000 0.766 25 L CB -0.604 41.513 42.059 0.096 0.000 0.890 25 L HN 0.127 nan 8.230 nan 0.000 0.435 26 I N -0.344 120.144 120.570 -0.137 0.000 2.099 26 I HA -0.335 3.847 4.170 0.019 0.000 0.239 26 I C 2.682 178.510 176.117 -0.481 0.000 1.066 26 I CA 1.544 62.653 61.300 -0.319 0.000 1.324 26 I CB -0.297 37.448 38.000 -0.425 0.000 1.037 26 I HN 0.175 nan 8.210 nan 0.000 0.401 27 K N 0.229 120.282 120.400 -0.578 0.000 2.044 27 K HA -0.283 4.048 4.320 0.019 0.000 0.210 27 K C 2.123 178.540 176.600 -0.305 0.000 1.049 27 K CA 2.021 57.977 56.287 -0.552 0.000 0.927 27 K CB -0.167 32.110 32.500 -0.372 0.000 0.713 27 K HN 0.347 nan 8.250 nan 0.000 0.443 28 E N 0.748 120.832 120.200 -0.193 0.000 2.046 28 E HA -0.175 4.186 4.350 0.019 0.000 0.190 28 E C 1.523 178.048 176.600 -0.124 0.000 0.982 28 E CA 1.299 57.622 56.400 -0.129 0.000 0.800 28 E CB 0.238 29.896 29.700 -0.070 0.000 0.756 28 E HN 0.145 nan 8.360 nan 0.000 0.449 29 K N -0.479 119.860 120.400 -0.101 0.000 2.262 29 K HA 0.105 4.437 4.320 0.019 0.000 0.200 29 K C 1.760 178.354 176.600 -0.010 0.000 1.049 29 K CA 0.537 56.788 56.287 -0.059 0.000 0.979 29 K CB 0.440 32.919 32.500 -0.036 0.000 0.773 29 K HN 0.172 nan 8.250 nan 0.000 0.474 30 L N -0.875 120.319 121.223 -0.048 0.000 2.803 30 L HA 0.194 4.546 4.340 0.019 0.000 0.246 30 L C 1.117 178.084 176.870 0.162 0.000 1.100 30 L CA -0.024 54.852 54.840 0.060 0.000 0.919 30 L CB 0.316 42.337 42.059 -0.063 0.000 1.285 30 L HN -0.005 nan 8.230 nan 0.000 0.522 31 I N -0.426 120.102 120.570 -0.070 0.000 3.132 31 I HA 0.022 4.204 4.170 0.019 0.000 0.255 31 I C 1.943 177.982 176.117 -0.130 0.000 1.118 31 I CA 0.933 62.188 61.300 -0.075 0.000 1.463 31 I CB -0.112 37.628 38.000 -0.432 0.000 1.356 31 I HN -0.046 nan 8.210 nan 0.000 0.463 32 L N 0.797 121.893 121.223 -0.211 0.000 2.240 32 L HA 0.011 4.363 4.340 0.019 0.000 0.211 32 L C -0.750 175.960 176.870 -0.266 0.000 1.106 32 L CA 0.732 55.447 54.840 -0.208 0.000 0.793 32 L CB -1.336 40.617 42.059 -0.177 0.000 0.927 32 L HN 0.178 nan 8.230 nan 0.000 0.446 33 P HA -0.137 nan 4.420 nan 0.000 0.231 33 P C 0.190 176.988 177.300 -0.836 0.000 1.158 33 P CA 1.506 64.220 63.100 -0.644 0.000 0.763 33 P CB -0.035 31.135 31.700 -0.884 0.000 0.805 34 Y N -3.374 116.815 120.300 -0.184 0.000 2.435 34 Y HA 0.210 4.772 4.550 0.020 0.000 0.270 34 Y C 0.583 176.269 175.900 -0.357 0.000 1.093 34 Y CA -0.318 57.630 58.100 -0.252 0.000 1.226 34 Y CB 0.919 39.204 38.460 -0.291 0.000 1.289 34 Y HN -0.379 nan 8.280 nan 0.000 0.529 35 V N 0.758 120.527 119.914 -0.243 0.000 2.638 35 V HA 0.372 4.504 4.120 0.019 0.000 0.306 35 V C -0.922 175.085 176.094 -0.145 0.000 1.052 35 V CA -1.098 61.059 62.300 -0.238 0.000 0.885 35 V CB 2.242 33.872 31.823 -0.321 0.000 0.999 35 V HN -0.022 nan 8.190 nan 0.000 0.424 36 E N 3.350 123.489 120.200 -0.101 0.000 2.174 36 E HA 0.714 5.076 4.350 0.019 0.000 0.282 36 E C -1.421 175.154 176.600 -0.041 0.000 0.992 36 E CA -0.150 56.209 56.400 -0.069 0.000 0.803 36 E CB 1.264 30.929 29.700 -0.057 0.000 1.090 36 E HN 0.618 nan 8.360 nan 0.000 0.396 37 L N 3.361 124.569 121.223 -0.025 0.000 2.408 37 L HA 0.312 4.664 4.340 0.019 0.000 0.268 37 L C -0.691 176.173 176.870 -0.009 0.000 0.986 37 L CA -1.003 53.840 54.840 0.005 0.000 0.820 37 L CB 1.991 44.083 42.059 0.054 0.000 1.303 37 L HN 0.500 nan 8.230 nan 0.000 0.411 38 D N 3.156 123.551 120.400 -0.008 0.000 2.541 38 D HA 0.113 4.765 4.640 0.019 0.000 0.231 38 D C -0.695 175.588 176.300 -0.028 0.000 1.163 38 D CA -0.093 53.880 54.000 -0.044 0.000 1.077 38 D CB 0.175 40.967 40.800 -0.012 0.000 1.110 38 D HN 0.162 nan 8.370 nan 0.000 0.499 39 L N 4.715 125.904 121.223 -0.056 0.000 2.268 39 L HA 0.281 4.633 4.340 0.019 0.000 0.289 39 L C -0.891 175.941 176.870 -0.063 0.000 1.064 39 L CA -0.597 54.260 54.840 0.028 0.000 0.824 39 L CB 0.430 42.529 42.059 0.066 0.000 1.202 39 L HN 0.238 nan 8.230 nan 0.000 0.433 40 H N 2.390 121.425 119.070 -0.058 0.000 2.782 40 H HA 0.465 5.033 4.556 0.019 0.000 0.285 40 H C -0.145 175.181 175.328 -0.003 0.000 1.093 40 H CA -0.125 55.886 56.048 -0.062 0.000 1.410 40 H CB 0.618 30.381 29.762 0.002 0.000 1.439 40 H HN 0.553 nan 8.280 nan 0.000 0.469 41 S N 3.001 118.667 115.700 -0.057 0.000 2.509 41 S HA 0.464 4.946 4.470 0.019 0.000 0.297 41 S C -0.914 173.529 174.600 -0.262 0.000 1.118 41 S CA -0.732 57.465 58.200 -0.004 0.000 1.074 41 S CB 0.674 63.897 63.200 0.037 0.000 1.038 41 S HN 0.464 nan 8.310 nan 0.000 0.498 42 Y N 0.583 120.918 120.300 0.057 0.000 2.346 42 Y HA 0.273 4.834 4.550 0.019 0.000 0.332 42 Y C -0.272 175.617 175.900 -0.018 0.000 0.985 42 Y CA -1.071 57.038 58.100 0.015 0.000 1.112 42 Y CB 1.226 39.687 38.460 0.003 0.000 1.170 42 Y HN 0.513 nan 8.280 nan 0.000 0.447 43 D N 3.694 124.142 120.400 0.079 0.000 2.435 43 D HA 0.132 4.784 4.640 0.019 0.000 0.230 43 D C -0.127 176.160 176.300 -0.022 0.000 1.215 43 D CA 0.158 54.166 54.000 0.013 0.000 0.947 43 D CB 0.646 41.441 40.800 -0.009 0.000 1.048 43 D HN 0.475 nan 8.370 nan 0.000 0.512 44 L N 3.077 124.268 121.223 -0.054 0.000 2.715 44 L HA 0.300 4.651 4.340 0.019 0.000 0.238 44 L C 1.497 178.282 176.870 -0.142 0.000 1.212 44 L CA -0.089 54.688 54.840 -0.106 0.000 1.017 44 L CB -0.077 41.909 42.059 -0.121 0.000 1.269 44 L HN 0.339 nan 8.230 nan 0.000 0.452 45 G N -0.888 107.831 108.800 -0.135 0.000 2.664 45 G HA2 0.106 4.078 3.960 0.019 0.000 0.242 45 G HA3 0.106 4.078 3.960 0.019 0.000 0.242 45 G C 1.173 175.967 174.900 -0.177 0.000 1.225 45 G CA -0.292 44.715 45.100 -0.155 0.000 0.849 45 G HN 0.239 nan 8.290 nan 0.000 0.581 46 I N -0.113 120.325 120.570 -0.220 0.000 2.163 46 I HA -0.113 4.069 4.170 0.019 0.000 0.240 46 I C 2.619 178.608 176.117 -0.214 0.000 1.081 46 I CA 1.585 62.747 61.300 -0.230 0.000 1.353 46 I CB -0.079 37.748 38.000 -0.288 0.000 1.054 46 I HN 0.675 nan 8.210 nan 0.000 0.407 47 E N 0.874 120.927 120.200 -0.245 0.000 2.086 47 E HA -0.350 4.012 4.350 0.019 0.000 0.205 47 E C 1.840 178.379 176.600 -0.101 0.000 1.027 47 E CA 2.245 58.557 56.400 -0.146 0.000 0.830 47 E CB -0.659 28.968 29.700 -0.120 0.000 0.751 47 E HN 0.538 nan 8.360 nan 0.000 0.456 48 N N -0.027 118.605 118.700 -0.112 0.000 2.331 48 N HA -0.065 4.686 4.740 0.019 0.000 0.180 48 N C 1.597 177.014 175.510 -0.156 0.000 1.019 48 N CA 0.735 53.725 53.050 -0.100 0.000 0.881 48 N CB 0.115 38.558 38.487 -0.073 0.000 0.972 48 N HN 0.024 nan 8.380 nan 0.000 0.435 49 R N 0.113 120.480 120.500 -0.222 0.000 2.075 49 R HA -0.108 4.243 4.340 0.019 0.000 0.232 49 R C 1.521 177.475 176.300 -0.577 0.000 1.126 49 R CA 1.426 57.304 56.100 -0.370 0.000 0.963 49 R CB -0.318 29.749 30.300 -0.388 0.000 0.858 49 R HN 0.365 nan 8.270 nan 0.000 0.435 50 D N 0.375 120.521 120.400 -0.424 0.000 2.088 50 D HA -0.176 4.475 4.640 0.019 0.000 0.191 50 D C 1.624 177.862 176.300 -0.103 0.000 0.992 50 D CA 1.892 55.779 54.000 -0.189 0.000 0.831 50 D CB -0.157 40.733 40.800 0.151 0.000 0.973 50 D HN 0.221 nan 8.370 nan 0.000 0.447 51 A N -0.419 122.365 122.820 -0.061 0.000 2.032 51 A HA -0.172 4.159 4.320 0.019 0.000 0.221 51 A C 2.126 179.684 177.584 -0.045 0.000 1.165 51 A CA 2.726 54.750 52.037 -0.021 0.000 0.645 51 A CB -0.851 18.137 19.000 -0.019 0.000 0.807 51 A HN 0.518 nan 8.150 nan 0.000 0.453 52 T N -3.690 110.793 114.554 -0.118 0.000 3.086 52 T HA 0.120 4.482 4.350 0.019 0.000 0.250 52 T C 0.420 175.034 174.700 -0.143 0.000 1.074 52 T CA 0.172 62.206 62.100 -0.110 0.000 0.988 52 T CB -0.310 68.488 68.868 -0.116 0.000 0.988 52 T HN 0.448 nan 8.240 nan 0.000 0.530 53 N N 2.443 121.024 118.700 -0.199 0.000 2.714 53 N HA -0.203 4.548 4.740 0.019 0.000 0.252 53 N C 0.082 175.305 175.510 -0.479 0.000 1.014 53 N CA 1.275 54.180 53.050 -0.242 0.000 0.735 53 N CB -1.722 36.823 38.487 0.097 0.000 0.924 53 N HN 0.759 nan 8.380 nan 0.000 0.540 54 D N -1.403 118.512 120.400 -0.809 0.000 2.955 54 D HA -0.265 4.387 4.640 0.019 0.000 0.226 54 D C 1.026 177.189 176.300 -0.228 0.000 1.178 54 D CA 1.814 55.491 54.000 -0.539 0.000 0.808 54 D CB -0.346 40.173 40.800 -0.468 0.000 1.099 54 D HN 0.609 nan 8.370 nan 0.000 0.421 55 Q N -0.471 119.230 119.800 -0.164 0.000 2.269 55 Q HA 0.104 4.456 4.340 0.019 0.000 0.201 55 Q C 1.980 177.947 176.000 -0.055 0.000 0.946 55 Q CA 1.324 57.084 55.803 -0.073 0.000 0.877 55 Q CB -0.097 28.622 28.738 -0.033 0.000 0.963 55 Q HN 0.426 nan 8.270 nan 0.000 0.472 56 V N -0.123 119.752 119.914 -0.066 0.000 2.332 56 V HA -0.305 3.826 4.120 0.019 0.000 0.248 56 V C 1.680 177.735 176.094 -0.066 0.000 1.055 56 V CA 2.627 64.926 62.300 -0.002 0.000 1.038 56 V CB -0.647 31.174 31.823 -0.003 0.000 0.651 56 V HN 0.559 nan 8.190 nan 0.000 0.450 57 T N -0.566 113.919 114.554 -0.114 0.000 2.684 57 T HA -0.217 4.145 4.350 0.019 0.000 0.267 57 T C 2.027 176.648 174.700 -0.131 0.000 1.036 57 T CA 1.954 63.974 62.100 -0.133 0.000 1.148 57 T CB -0.375 68.420 68.868 -0.122 0.000 0.863 57 T HN 0.454 nan 8.240 nan 0.000 0.436 58 K N 0.987 121.331 120.400 -0.093 0.000 2.362 58 K HA -0.080 4.252 4.320 0.019 0.000 0.200 58 K C 1.742 178.284 176.600 -0.095 0.000 1.046 58 K CA 0.941 57.184 56.287 -0.074 0.000 0.952 58 K CB -0.686 31.794 32.500 -0.033 0.000 0.753 58 K HN 0.427 nan 8.250 nan 0.000 0.466 59 D N -0.090 120.241 120.400 -0.116 0.000 2.110 59 D HA 0.100 4.751 4.640 0.019 0.000 0.202 59 D C 2.037 178.099 176.300 -0.398 0.000 0.975 59 D CA 1.548 55.481 54.000 -0.111 0.000 0.839 59 D CB -0.589 40.259 40.800 0.080 0.000 0.996 59 D HN 0.370 nan 8.370 nan 0.000 0.464 60 A N 1.349 123.705 122.820 -0.774 0.000 1.892 60 A HA -0.164 4.168 4.320 0.019 0.000 0.218 60 A C 2.317 179.641 177.584 -0.433 0.000 1.188 60 A CA 2.718 54.143 52.037 -1.019 0.000 0.631 60 A CB -0.913 17.634 19.000 -0.755 0.000 0.822 60 A HN 0.244 nan 8.150 nan 0.000 0.447 61 A N -0.622 122.038 122.820 -0.267 0.000 1.883 61 A HA -0.201 4.131 4.320 0.019 0.000 0.217 61 A C 1.983 179.497 177.584 -0.116 0.000 1.186 61 A CA 2.255 54.202 52.037 -0.150 0.000 0.624 61 A CB -0.556 18.382 19.000 -0.102 0.000 0.822 61 A HN 0.530 nan 8.150 nan 0.000 0.444 62 E N -0.081 120.051 120.200 -0.113 0.000 2.110 62 E HA -0.047 4.315 4.350 0.019 0.000 0.193 62 E C 2.055 178.611 176.600 -0.073 0.000 0.988 62 E CA 1.353 57.709 56.400 -0.074 0.000 0.804 62 E CB -0.419 29.253 29.700 -0.047 0.000 0.745 62 E HN 0.511 nan 8.360 nan 0.000 0.458 63 A N 0.442 123.217 122.820 -0.075 0.000 1.877 63 A HA -0.169 4.162 4.320 0.019 0.000 0.216 63 A C 2.295 179.907 177.584 0.047 0.000 1.186 63 A CA 1.551 53.606 52.037 0.031 0.000 0.620 63 A CB -0.750 18.318 19.000 0.113 0.000 0.822 63 A HN 0.331 nan 8.150 nan 0.000 0.443 64 I N 0.110 120.674 120.570 -0.009 0.000 2.264 64 I HA -0.296 3.885 4.170 0.019 0.000 0.248 64 I C 3.066 179.178 176.117 -0.007 0.000 1.111 64 I CA 1.771 63.076 61.300 0.010 0.000 1.382 64 I CB -0.377 37.606 38.000 -0.028 0.000 1.060 64 I HN 0.452 nan 8.210 nan 0.000 0.418 65 K N 1.139 121.513 120.400 -0.044 0.000 2.147 65 K HA -0.158 4.173 4.320 0.019 0.000 0.205 65 K C 2.314 178.864 176.600 -0.082 0.000 1.049 65 K CA 1.998 58.254 56.287 -0.051 0.000 0.936 65 K CB -1.146 31.321 32.500 -0.054 0.000 0.722 65 K HN 0.520 nan 8.250 nan 0.000 0.446 66 K N -0.707 119.596 120.400 -0.162 0.000 2.202 66 K HA 0.177 4.508 4.320 0.019 0.000 0.201 66 K C 2.076 178.469 176.600 -0.345 0.000 1.051 66 K CA 1.048 57.152 56.287 -0.304 0.000 0.977 66 K CB -0.411 31.788 32.500 -0.501 0.000 0.792 66 K HN 0.587 nan 8.250 nan 0.000 0.469 67 Y N 0.814 121.082 120.300 -0.054 0.000 2.500 67 Y HA 0.143 4.704 4.550 0.019 0.000 0.270 67 Y C 0.889 176.787 175.900 -0.002 0.000 1.134 67 Y CA 0.013 58.084 58.100 -0.049 0.000 1.293 67 Y CB 0.596 38.985 38.460 -0.118 0.000 1.063 67 Y HN 0.410 nan 8.280 nan 0.000 0.534 68 N N -1.348 117.424 118.700 0.120 0.000 2.972 68 N HA -0.159 4.593 4.740 0.019 0.000 0.225 68 N C -1.062 174.530 175.510 0.137 0.000 0.883 68 N CA 1.076 54.194 53.050 0.114 0.000 1.010 68 N CB -1.299 37.266 38.487 0.129 0.000 1.052 68 N HN 0.097 nan 8.380 nan 0.000 0.598 69 V N -0.132 119.859 119.914 0.129 0.000 2.524 69 V HA 0.813 4.944 4.120 0.019 0.000 0.297 69 V C 0.567 176.691 176.094 0.050 0.000 1.035 69 V CA -0.346 62.016 62.300 0.103 0.000 0.867 69 V CB 1.814 33.712 31.823 0.125 0.000 1.004 69 V HN 0.266 nan 8.190 nan 0.000 0.426 70 G N 2.654 111.459 108.800 0.008 0.000 2.481 70 G HA2 0.784 4.756 3.960 0.019 0.000 0.315 70 G HA3 0.784 4.756 3.960 0.019 0.000 0.315 70 G C -0.994 173.865 174.900 -0.067 0.000 1.231 70 G CA -0.749 44.337 45.100 -0.024 0.000 0.968 70 G HN 1.107 nan 8.290 nan 0.000 0.482 71 V N -1.196 118.656 119.914 -0.103 0.000 2.482 71 V HA 0.750 4.882 4.120 0.019 0.000 0.295 71 V C -0.580 175.509 176.094 -0.009 0.000 1.026 71 V CA -1.229 60.988 62.300 -0.138 0.000 0.856 71 V CB 1.313 32.817 31.823 -0.532 0.000 1.001 71 V HN 0.812 nan 8.190 nan 0.000 0.424 72 K N 3.777 124.147 120.400 -0.050 0.000 2.270 72 K HA 0.667 4.999 4.320 0.019 0.000 0.255 72 K C -0.550 175.750 176.600 -0.500 0.000 0.936 72 K CA -0.427 55.699 56.287 -0.268 0.000 0.809 72 K CB 1.966 34.344 32.500 -0.202 0.000 1.131 72 K HN 0.979 nan 8.250 nan 0.000 0.427 73 C N 3.051 121.736 119.300 -1.024 0.000 2.500 73 C HA 0.631 5.102 4.460 0.019 0.000 0.367 73 C C 0.468 175.209 174.990 -0.415 0.000 1.283 73 C CA -0.408 58.043 59.018 -0.944 0.000 2.456 73 C CB -0.050 26.868 27.740 -1.370 0.000 2.457 73 C HN 0.886 nan 8.230 nan 0.000 0.632 74 A N 3.567 126.243 122.820 -0.241 0.000 2.454 74 A HA 0.546 4.878 4.320 0.019 0.000 0.260 74 A C 0.504 178.003 177.584 -0.143 0.000 1.106 74 A CA 0.353 52.296 52.037 -0.155 0.000 0.780 74 A CB -0.060 18.900 19.000 -0.066 0.000 1.044 74 A HN 1.112 nan 8.150 nan 0.000 0.498 75 T N 0.326 114.805 114.554 -0.124 0.000 2.942 75 T HA 0.699 5.061 4.350 0.019 0.000 0.289 75 T C -0.097 174.571 174.700 -0.053 0.000 1.044 75 T CA -0.635 61.399 62.100 -0.111 0.000 1.023 75 T CB 0.941 69.736 68.868 -0.122 0.000 1.123 75 T HN 0.382 nan 8.240 nan 0.000 0.512 76 I N 1.439 121.986 120.570 -0.038 0.000 2.396 76 I HA 0.301 4.483 4.170 0.019 0.000 0.292 76 I C 0.206 176.350 176.117 0.045 0.000 0.999 76 I CA -0.356 60.957 61.300 0.023 0.000 1.310 76 I CB 1.474 39.510 38.000 0.059 0.000 1.404 76 I HN 0.697 nan 8.210 nan 0.000 0.496 77 T N 7.468 122.063 114.554 0.067 0.000 2.758 77 T HA 0.387 4.749 4.350 0.019 0.000 0.285 77 T C -2.416 172.350 174.700 0.110 0.000 0.981 77 T CA -1.184 60.969 62.100 0.089 0.000 0.965 77 T CB 1.086 69.999 68.868 0.075 0.000 0.927 77 T HN 0.317 nan 8.240 nan 0.000 0.448 78 P HA 0.348 nan 4.420 nan 0.000 0.286 78 P C -0.815 176.537 177.300 0.085 0.000 1.269 78 P CA -0.645 62.540 63.100 0.142 0.000 0.787 78 P CB 0.762 32.580 31.700 0.195 0.000 0.920 79 D N 0.515 120.956 120.400 0.068 0.000 2.437 79 D HA 0.058 4.710 4.640 0.019 0.000 0.259 79 D C 1.042 177.357 176.300 0.024 0.000 1.118 79 D CA -0.627 53.393 54.000 0.034 0.000 1.017 79 D CB 0.306 41.121 40.800 0.026 0.000 1.120 79 D HN 0.141 nan 8.370 nan 0.000 0.541 80 E N -0.465 119.737 120.200 0.004 0.000 2.119 80 E HA -0.289 4.073 4.350 0.019 0.000 0.221 80 E C 2.121 178.721 176.600 -0.000 0.000 1.062 80 E CA 2.742 59.139 56.400 -0.005 0.000 0.894 80 E CB -0.822 28.870 29.700 -0.012 0.000 0.785 80 E HN 0.537 nan 8.360 nan 0.000 0.472 81 K N -0.474 119.924 120.400 -0.003 0.000 2.127 81 K HA -0.225 4.107 4.320 0.019 0.000 0.212 81 K C 2.226 178.810 176.600 -0.026 0.000 1.050 81 K CA 1.799 58.076 56.287 -0.017 0.000 0.929 81 K CB -0.587 31.905 32.500 -0.013 0.000 0.715 81 K HN 0.213 nan 8.250 nan 0.000 0.457 82 R N 0.035 120.548 120.500 0.023 0.000 2.075 82 R HA 0.062 4.414 4.340 0.019 0.000 0.232 82 R C 2.426 178.791 176.300 0.108 0.000 1.126 82 R CA 1.183 57.331 56.100 0.080 0.000 0.963 82 R CB -1.291 29.134 30.300 0.208 0.000 0.858 82 R HN 0.306 nan 8.270 nan 0.000 0.435 83 V N 1.798 121.763 119.914 0.084 0.000 2.255 83 V HA -0.302 3.829 4.120 0.019 0.000 0.247 83 V C 2.932 179.051 176.094 0.041 0.000 1.051 83 V CA 2.703 65.046 62.300 0.071 0.000 1.018 83 V CB -1.046 30.782 31.823 0.009 0.000 0.641 83 V HN 0.534 nan 8.190 nan 0.000 0.445 84 E N -0.268 119.931 120.200 -0.002 0.000 2.048 84 E HA -0.370 3.992 4.350 0.019 0.000 0.202 84 E C 2.171 178.732 176.600 -0.065 0.000 1.021 84 E CA 1.960 58.344 56.400 -0.026 0.000 0.825 84 E CB -0.844 28.834 29.700 -0.037 0.000 0.756 84 E HN 0.744 nan 8.360 nan 0.000 0.454 85 E N -1.509 118.595 120.200 -0.161 0.000 2.110 85 E HA -0.083 4.278 4.350 0.019 0.000 0.193 85 E C 1.401 177.762 176.600 -0.399 0.000 0.988 85 E CA 1.297 57.478 56.400 -0.363 0.000 0.804 85 E CB -0.108 29.208 29.700 -0.639 0.000 0.745 85 E HN 0.678 nan 8.360 nan 0.000 0.458 86 F N -0.486 119.504 119.950 0.066 0.000 2.682 86 F HA 0.244 4.782 4.527 0.019 0.000 0.308 86 F C 0.021 175.865 175.800 0.073 0.000 1.093 86 F CA -0.616 57.430 58.000 0.077 0.000 1.244 86 F CB 0.724 39.780 39.000 0.094 0.000 1.052 86 F HN -0.259 nan 8.300 nan 0.000 0.573 87 K N 1.641 122.147 120.400 0.177 0.000 3.419 87 K HA -0.172 4.160 4.320 0.019 0.000 0.272 87 K C -0.808 175.882 176.600 0.150 0.000 0.973 87 K CA 0.300 56.664 56.287 0.127 0.000 0.749 87 K CB -1.807 30.754 32.500 0.102 0.000 1.403 87 K HN 0.304 nan 8.250 nan 0.000 0.456 88 L N 0.425 121.743 121.223 0.159 0.000 2.418 88 L HA 0.203 4.554 4.340 0.019 0.000 0.265 88 L C 1.817 178.723 176.870 0.061 0.000 1.143 88 L CA -0.572 54.372 54.840 0.173 0.000 0.809 88 L CB 0.729 42.908 42.059 0.199 0.000 1.124 88 L HN 0.191 nan 8.230 nan 0.000 0.456 89 K N 1.095 121.546 120.400 0.084 0.000 1.965 89 K HA -0.115 4.217 4.320 0.019 0.000 0.220 89 K C 0.308 176.748 176.600 -0.267 0.000 1.046 89 K CA 1.418 57.685 56.287 -0.033 0.000 0.974 89 K CB -0.096 32.459 32.500 0.091 0.000 0.738 89 K HN 0.526 nan 8.250 nan 0.000 0.444 90 Q N -0.165 119.214 119.800 -0.702 0.000 2.194 90 Q HA 0.347 4.698 4.340 0.019 0.000 0.245 90 Q C -0.733 174.759 176.000 -0.846 0.000 0.993 90 Q CA -0.557 54.752 55.803 -0.823 0.000 0.930 90 Q CB 1.477 29.610 28.738 -1.008 0.000 1.238 90 Q HN 0.122 nan 8.270 nan 0.000 0.486 91 M N 1.787 121.089 119.600 -0.496 0.000 2.497 91 M HA 0.207 4.698 4.480 0.019 0.000 0.336 91 M C -1.600 174.581 176.300 -0.199 0.000 1.378 91 M CA -0.094 55.048 55.300 -0.262 0.000 1.375 91 M CB 0.265 32.790 32.600 -0.125 0.000 1.337 91 M HN 0.435 nan 8.290 nan 0.000 0.461 92 W N 4.833 126.151 121.300 0.030 0.000 2.210 92 W HA 0.165 4.837 4.660 0.019 0.000 0.330 92 W C 0.643 177.173 176.519 0.019 0.000 1.334 92 W CA -0.558 56.800 57.345 0.021 0.000 1.227 92 W CB 0.274 29.743 29.460 0.015 0.000 1.178 92 W HN 0.435 nan 8.180 nan 0.000 0.560 93 K N 1.444 122.011 120.400 0.278 0.000 2.285 93 K HA 0.016 4.348 4.320 0.019 0.000 0.255 93 K C 0.610 177.294 176.600 0.140 0.000 1.000 93 K CA -0.174 56.212 56.287 0.165 0.000 0.887 93 K CB 0.285 32.868 32.500 0.138 0.000 0.997 93 K HN 0.441 nan 8.250 nan 0.000 0.510 94 S N 1.476 117.236 115.700 0.101 0.000 2.488 94 S HA 0.104 4.586 4.470 0.019 0.000 0.278 94 S C -1.810 172.814 174.600 0.040 0.000 1.259 94 S CA -1.405 56.841 58.200 0.075 0.000 1.061 94 S CB 0.658 63.914 63.200 0.093 0.000 0.910 94 S HN 0.268 nan 8.310 nan 0.000 0.491 95 P HA -0.100 nan 4.420 nan 0.000 0.216 95 P C 1.152 178.424 177.300 -0.046 0.000 1.150 95 P CA 1.082 64.160 63.100 -0.037 0.000 0.837 95 P CB 0.004 31.662 31.700 -0.071 0.000 0.786 96 N N -0.113 118.560 118.700 -0.046 0.000 2.025 96 N HA -0.131 4.620 4.740 0.019 0.000 0.194 96 N C 2.110 177.587 175.510 -0.056 0.000 1.044 96 N CA 1.980 54.990 53.050 -0.066 0.000 0.851 96 N CB -1.431 37.011 38.487 -0.076 0.000 1.036 96 N HN 0.174 nan 8.380 nan 0.000 0.422 97 G N 0.659 109.451 108.800 -0.015 0.000 2.446 97 G HA2 -0.255 3.716 3.960 0.019 0.000 0.217 97 G HA3 -0.255 3.716 3.960 0.019 0.000 0.217 97 G C 1.607 176.510 174.900 0.006 0.000 1.168 97 G CA 1.681 46.785 45.100 0.007 0.000 0.771 97 G HN 0.300 nan 8.290 nan 0.000 0.551 98 T N 1.454 116.016 114.554 0.013 0.000 2.652 98 T HA -0.118 4.244 4.350 0.019 0.000 0.267 98 T C 2.371 177.069 174.700 -0.005 0.000 1.039 98 T CA 1.273 63.380 62.100 0.013 0.000 1.153 98 T CB -0.226 68.646 68.868 0.007 0.000 0.863 98 T HN 0.257 nan 8.240 nan 0.000 0.428 99 I N 0.727 121.277 120.570 -0.033 0.000 2.099 99 I HA -0.231 3.951 4.170 0.019 0.000 0.239 99 I C 2.883 178.982 176.117 -0.030 0.000 1.066 99 I CA 1.539 62.811 61.300 -0.048 0.000 1.324 99 I CB -0.370 37.585 38.000 -0.075 0.000 1.037 99 I HN 0.126 nan 8.210 nan 0.000 0.401 100 R N 0.520 120.995 120.500 -0.041 0.000 2.117 100 R HA -0.232 4.120 4.340 0.019 0.000 0.243 100 R C 2.158 178.476 176.300 0.031 0.000 1.143 100 R CA 1.877 57.956 56.100 -0.036 0.000 0.968 100 R CB -0.801 29.442 30.300 -0.095 0.000 0.863 100 R HN 0.568 nan 8.270 nan 0.000 0.444 101 N N 1.014 119.744 118.700 0.051 0.000 2.166 101 N HA -0.166 4.585 4.740 0.019 0.000 0.186 101 N C 1.733 177.347 175.510 0.172 0.000 1.019 101 N CA 1.152 54.290 53.050 0.148 0.000 0.856 101 N CB 0.039 38.579 38.487 0.088 0.000 0.993 101 N HN 0.151 nan 8.380 nan 0.000 0.426 102 I N 0.968 121.587 120.570 0.082 0.000 2.233 102 I HA -0.207 3.975 4.170 0.019 0.000 0.243 102 I C 2.240 178.376 176.117 0.031 0.000 1.093 102 I CA 0.759 62.092 61.300 0.055 0.000 1.380 102 I CB -0.156 37.855 38.000 0.018 0.000 1.067 102 I HN 0.110 nan 8.210 nan 0.000 0.413 103 L N 0.139 121.371 121.223 0.015 0.000 2.109 103 L HA 0.117 4.469 4.340 0.019 0.000 0.207 103 L C 1.405 178.276 176.870 0.002 0.000 1.086 103 L CA 0.609 55.449 54.840 0.000 0.000 0.760 103 L CB -1.168 40.884 42.059 -0.012 0.000 0.910 103 L HN 0.497 nan 8.230 nan 0.000 0.437 104 G N -0.710 108.102 108.800 0.019 0.000 2.752 104 G HA2 0.152 4.123 3.960 0.019 0.000 0.234 104 G HA3 0.152 4.123 3.960 0.019 0.000 0.234 104 G C 0.176 175.091 174.900 0.025 0.000 1.367 104 G CA -0.285 44.822 45.100 0.011 0.000 0.879 104 G HN 0.921 nan 8.290 nan 0.000 0.563 105 G N -3.071 105.765 108.800 0.060 0.000 2.466 105 G HA2 0.520 4.491 3.960 0.019 0.000 0.316 105 G HA3 0.520 4.491 3.960 0.019 0.000 0.316 105 G C -0.333 174.613 174.900 0.077 0.000 1.270 105 G CA 0.412 45.563 45.100 0.085 0.000 0.982 105 G HN 2.204 nan 8.290 nan 0.000 0.506 106 T N 0.064 114.645 114.554 0.044 0.000 2.807 106 T HA 0.572 4.934 4.350 0.019 0.000 0.279 106 T C 0.034 174.569 174.700 -0.275 0.000 0.993 106 T CA -0.360 61.666 62.100 -0.123 0.000 0.970 106 T CB 1.925 70.703 68.868 -0.151 0.000 0.950 106 T HN 1.070 nan 8.240 nan 0.000 0.441 107 V N 4.339 124.056 119.914 -0.328 0.000 2.320 107 V HA 0.342 4.473 4.120 0.019 0.000 0.265 107 V C -0.480 175.418 176.094 -0.328 0.000 1.048 107 V CA -0.671 61.479 62.300 -0.250 0.000 0.865 107 V CB -0.822 30.883 31.823 -0.196 0.000 1.043 107 V HN 0.724 nan 8.190 nan 0.000 0.474 108 F N 5.013 124.965 119.950 0.005 0.000 2.427 108 F HA 0.594 5.132 4.527 0.018 0.000 0.352 108 F C 0.937 176.730 175.800 -0.011 0.000 1.100 108 F CA -0.245 57.762 58.000 0.013 0.000 1.191 108 F CB 0.808 39.824 39.000 0.027 0.000 1.128 108 F HN 0.312 nan 8.300 nan 0.000 0.533 109 R N 2.705 123.293 120.500 0.146 0.000 2.628 109 R HA 0.526 4.877 4.340 0.019 0.000 0.288 109 R C -1.218 175.112 176.300 0.050 0.000 0.980 109 R CA -0.863 55.269 56.100 0.054 0.000 0.891 109 R CB 2.541 32.826 30.300 -0.024 0.000 1.188 109 R HN 0.717 nan 8.270 nan 0.000 0.450 110 E N 1.104 121.310 120.200 0.010 0.000 2.352 110 E HA 0.467 4.829 4.350 0.019 0.000 0.280 110 E C -1.260 175.271 176.600 -0.115 0.000 0.930 110 E CA -0.591 55.782 56.400 -0.045 0.000 0.765 110 E CB 2.380 32.074 29.700 -0.010 0.000 1.219 110 E HN 0.716 nan 8.360 nan 0.000 0.434 111 A N 3.658 126.336 122.820 -0.237 0.000 2.483 111 A HA 0.313 4.644 4.320 0.019 0.000 0.238 111 A C -0.106 177.321 177.584 -0.262 0.000 1.070 111 A CA 0.083 51.946 52.037 -0.290 0.000 0.770 111 A CB 0.061 18.720 19.000 -0.568 0.000 1.008 111 A HN 0.553 nan 8.150 nan 0.000 0.497 112 I N 3.337 123.762 120.570 -0.242 0.000 2.297 112 I HA 0.166 4.348 4.170 0.019 0.000 0.291 112 I C -0.307 175.711 176.117 -0.165 0.000 1.033 112 I CA -0.224 60.922 61.300 -0.256 0.000 1.253 112 I CB 0.595 38.304 38.000 -0.486 0.000 1.396 112 I HN 0.396 nan 8.210 nan 0.000 0.476 113 I N 5.429 125.933 120.570 -0.111 0.000 2.499 113 I HA 0.280 4.462 4.170 0.019 0.000 0.296 113 I C -0.114 176.005 176.117 0.004 0.000 0.992 113 I CA -0.355 60.917 61.300 -0.047 0.000 1.297 113 I CB 1.411 39.391 38.000 -0.033 0.000 1.410 113 I HN 0.540 nan 8.210 nan 0.000 0.507 114 C N 5.108 124.425 119.300 0.028 0.000 2.431 114 C HA 0.268 4.740 4.460 0.019 0.000 0.321 114 C C 1.639 176.658 174.990 0.048 0.000 1.202 114 C CA -0.920 58.123 59.018 0.042 0.000 1.398 114 C CB 1.754 29.519 27.740 0.042 0.000 2.047 114 C HN 0.827 nan 8.230 nan 0.000 0.465 115 K N 1.899 122.327 120.400 0.048 0.000 2.127 115 K HA -0.191 4.141 4.320 0.019 0.000 0.208 115 K C 1.520 178.143 176.600 0.039 0.000 1.047 115 K CA 1.927 58.242 56.287 0.045 0.000 0.927 115 K CB 0.030 32.555 32.500 0.041 0.000 0.716 115 K HN 0.785 nan 8.250 nan 0.000 0.450 116 N N 0.473 119.193 118.700 0.033 0.000 2.336 116 N HA -0.040 4.712 4.740 0.019 0.000 0.189 116 N C -0.219 175.303 175.510 0.020 0.000 1.113 116 N CA 0.276 53.339 53.050 0.022 0.000 0.858 116 N CB 0.365 38.861 38.487 0.014 0.000 0.970 116 N HN 0.007 nan 8.380 nan 0.000 0.471 117 I N 2.636 123.224 120.570 0.029 0.000 2.306 117 I HA 0.370 4.552 4.170 0.019 0.000 0.288 117 I C -2.272 173.865 176.117 0.034 0.000 1.036 117 I CA -2.654 58.662 61.300 0.026 0.000 1.221 117 I CB 0.523 38.540 38.000 0.028 0.000 1.385 117 I HN -0.231 nan 8.210 nan 0.000 0.472 118 P HA 0.206 nan 4.420 nan 0.000 0.265 118 P C 0.031 177.336 177.300 0.008 0.000 1.193 118 P CA -0.137 62.968 63.100 0.008 0.000 0.765 118 P CB 0.604 32.297 31.700 -0.011 0.000 0.823 119 R N 1.588 122.089 120.500 0.002 0.000 2.637 119 R HA 0.266 4.618 4.340 0.019 0.000 0.269 119 R C 1.392 177.633 176.300 -0.099 0.000 1.089 119 R CA -0.631 55.454 56.100 -0.024 0.000 1.177 119 R CB 0.210 30.477 30.300 -0.055 0.000 1.091 119 R HN 0.433 nan 8.270 nan 0.000 0.540 120 L N 0.699 121.838 121.223 -0.139 0.000 2.209 120 L HA 0.035 4.387 4.340 0.019 0.000 0.207 120 L C 0.354 177.048 176.870 -0.292 0.000 1.094 120 L CA 0.559 55.293 54.840 -0.177 0.000 0.790 120 L CB 0.241 42.214 42.059 -0.145 0.000 0.932 120 L HN 0.261 nan 8.230 nan 0.000 0.447 121 V N 0.417 120.037 119.914 -0.490 0.000 2.385 121 V HA 0.024 4.155 4.120 0.019 0.000 0.269 121 V C 1.491 177.248 176.094 -0.562 0.000 1.043 121 V CA 0.225 62.086 62.300 -0.731 0.000 0.906 121 V CB 0.924 31.803 31.823 -1.573 0.000 0.995 121 V HN 0.410 nan 8.190 nan 0.000 0.467 122 T N 2.229 116.561 114.554 -0.370 0.000 2.684 122 T HA -0.147 4.215 4.350 0.019 0.000 0.267 122 T C 1.859 176.452 174.700 -0.178 0.000 1.036 122 T CA 1.613 63.583 62.100 -0.218 0.000 1.148 122 T CB -0.430 68.348 68.868 -0.151 0.000 0.863 122 T HN 0.734 nan 8.240 nan 0.000 0.436 123 G N -0.326 108.347 108.800 -0.212 0.000 2.744 123 G HA2 0.061 4.032 3.960 0.019 0.000 0.211 123 G HA3 0.061 4.032 3.960 0.019 0.000 0.211 123 G C 0.124 175.099 174.900 0.125 0.000 1.143 123 G CA -0.528 44.545 45.100 -0.044 0.000 0.788 123 G HN 0.522 nan 8.290 nan 0.000 0.534 124 W N 2.325 123.549 121.300 -0.127 0.000 1.828 124 W HA 0.359 5.017 4.660 -0.004 0.000 0.470 124 W C 1.150 177.678 176.519 0.015 0.000 0.786 124 W CA -1.359 55.906 57.345 -0.133 0.000 1.816 124 W CB -0.629 28.537 29.460 -0.489 0.000 1.798 124 W HN 0.035 nan 8.180 nan 0.000 0.252 125 V N -0.321 119.720 119.914 0.212 0.000 3.406 125 V HA 0.142 4.274 4.120 0.019 0.000 0.263 125 V C 0.681 176.848 176.094 0.121 0.000 1.172 125 V CA 0.711 63.102 62.300 0.150 0.000 1.140 125 V CB -0.400 31.476 31.823 0.089 0.000 0.784 125 V HN 0.096 nan 8.190 nan 0.000 0.467 126 K N 0.619 121.066 120.400 0.077 0.000 2.395 126 K HA 0.600 4.931 4.320 0.019 0.000 0.247 126 K C -2.987 173.559 176.600 -0.090 0.000 0.973 126 K CA -2.307 53.948 56.287 -0.053 0.000 0.828 126 K CB 1.821 34.180 32.500 -0.236 0.000 1.272 126 K HN -0.042 nan 8.250 nan 0.000 0.439 127 P HA 0.131 nan 4.420 nan 0.000 0.271 127 P C -0.803 176.285 177.300 -0.353 0.000 1.218 127 P CA 0.016 63.006 63.100 -0.184 0.000 0.780 127 P CB 0.435 32.160 31.700 0.042 0.000 0.901 128 I N 3.428 123.815 120.570 -0.306 0.000 2.354 128 I HA 0.359 4.541 4.170 0.019 0.000 0.292 128 I C 0.114 176.128 176.117 -0.171 0.000 0.989 128 I CA -0.494 60.515 61.300 -0.485 0.000 1.188 128 I CB 0.906 38.553 38.000 -0.588 0.000 1.342 128 I HN 0.093 nan 8.210 nan 0.000 0.457 129 I N 7.230 127.777 120.570 -0.039 0.000 2.362 129 I HA 0.409 4.590 4.170 0.019 0.000 0.289 129 I C -0.286 175.958 176.117 0.213 0.000 0.994 129 I CA -0.503 60.876 61.300 0.133 0.000 1.158 129 I CB 1.586 39.724 38.000 0.231 0.000 1.315 129 I HN 0.395 nan 8.210 nan 0.000 0.451 130 I N 5.102 125.761 120.570 0.148 0.000 2.315 130 I HA 0.304 4.486 4.170 0.019 0.000 0.291 130 I C 0.752 176.914 176.117 0.075 0.000 1.006 130 I CA -0.209 61.136 61.300 0.074 0.000 1.265 130 I CB 1.553 39.455 38.000 -0.164 0.000 1.387 130 I HN 0.656 nan 8.210 nan 0.000 0.475 131 G N 6.637 115.484 108.800 0.078 0.000 2.571 131 G HA2 0.269 4.241 3.960 0.019 0.000 0.327 131 G HA3 0.269 4.241 3.960 0.019 0.000 0.327 131 G C -0.150 174.689 174.900 -0.102 0.000 1.008 131 G CA -0.530 44.420 45.100 -0.250 0.000 1.136 131 G HN 0.616 nan 8.290 nan 0.000 0.444 132 R N 2.450 122.801 120.500 -0.249 0.000 2.234 132 R HA 0.147 4.499 4.340 0.019 0.000 0.324 132 R C -0.297 175.831 176.300 -0.286 0.000 1.054 132 R CA -0.645 55.314 56.100 -0.235 0.000 0.912 132 R CB 0.277 30.418 30.300 -0.266 0.000 1.030 132 R HN 0.690 nan 8.270 nan 0.000 0.455 133 H N 3.133 121.840 119.070 -0.605 0.000 2.886 133 H HA 0.066 4.634 4.556 0.019 0.000 0.329 133 H C 0.223 175.302 175.328 -0.416 0.000 1.044 133 H CA 0.387 55.918 56.048 -0.861 0.000 1.456 133 H CB 1.297 30.222 29.762 -1.395 0.000 1.464 133 H HN 0.812 nan 8.280 nan 0.000 0.573 134 A N 5.326 127.963 122.820 -0.305 0.000 2.238 134 A HA -0.012 4.320 4.320 0.019 0.000 0.210 134 A C -0.168 177.247 177.584 -0.281 0.000 1.179 134 A CA -0.016 51.852 52.037 -0.283 0.000 0.827 134 A CB 0.051 18.957 19.000 -0.157 0.000 0.856 134 A HN 0.686 nan 8.150 nan 0.000 0.488 135 Y N -0.071 119.856 120.300 -0.621 0.000 2.364 135 Y HA 0.485 5.046 4.550 0.019 0.000 0.340 135 Y C 0.738 176.368 175.900 -0.450 0.000 0.975 135 Y CA 0.163 57.995 58.100 -0.446 0.000 1.089 135 Y CB 0.994 39.269 38.460 -0.308 0.000 1.192 135 Y HN 0.690 nan 8.280 nan 0.000 0.454 136 G N 4.150 112.439 108.800 -0.852 0.000 2.542 136 G HA2 -0.153 3.818 3.960 0.019 0.000 0.235 136 G HA3 -0.153 3.818 3.960 0.019 0.000 0.235 136 G C -0.304 174.399 174.900 -0.329 0.000 1.286 136 G CA -0.140 44.461 45.100 -0.832 0.000 0.904 136 G HN 0.938 nan 8.290 nan 0.000 0.577 137 D N -2.015 118.254 120.400 -0.217 0.000 3.321 137 D HA -0.218 4.434 4.640 0.019 0.000 0.178 137 D C 1.808 178.049 176.300 -0.097 0.000 1.208 137 D CA 2.058 56.043 54.000 -0.025 0.000 1.074 137 D CB -1.126 39.720 40.800 0.077 0.000 0.560 137 D HN 0.850 nan 8.370 nan 0.000 0.618 138 Q N -1.079 118.643 119.800 -0.129 0.000 2.325 138 Q HA -0.137 4.215 4.340 0.019 0.000 0.211 138 Q C 1.689 177.467 176.000 -0.370 0.000 0.988 138 Q CA 1.651 57.267 55.803 -0.312 0.000 0.887 138 Q CB -0.271 28.160 28.738 -0.511 0.000 0.915 138 Q HN 0.555 nan 8.270 nan 0.000 0.440 139 Y N -1.926 118.295 120.300 -0.131 0.000 2.457 139 Y HA 0.241 4.802 4.550 0.020 0.000 0.263 139 Y C 0.992 176.806 175.900 -0.142 0.000 1.164 139 Y CA -0.070 57.958 58.100 -0.120 0.000 1.274 139 Y CB 0.691 39.075 38.460 -0.126 0.000 1.097 139 Y HN -0.171 nan 8.280 nan 0.000 0.523 140 R N 0.694 121.144 120.500 -0.082 0.000 2.688 140 R HA 0.524 4.875 4.340 0.019 0.000 0.396 140 R C -0.964 175.356 176.300 0.033 0.000 1.081 140 R CA -0.211 55.851 56.100 -0.062 0.000 1.093 140 R CB -0.133 30.032 30.300 -0.225 0.000 1.338 140 R HN 0.058 nan 8.270 nan 0.000 0.613 141 A N -0.360 122.464 122.820 0.006 0.000 2.294 141 A HA 0.650 4.981 4.320 0.019 0.000 0.330 141 A C -0.531 177.094 177.584 0.069 0.000 1.133 141 A CA -0.471 51.590 52.037 0.040 0.000 0.836 141 A CB 0.939 19.910 19.000 -0.047 0.000 1.190 141 A HN 0.282 nan 8.150 nan 0.000 0.492 142 T N 2.655 117.273 114.554 0.107 0.000 2.853 142 T HA 0.433 4.795 4.350 0.019 0.000 0.317 142 T C -0.771 174.007 174.700 0.129 0.000 1.059 142 T CA -0.583 61.597 62.100 0.133 0.000 0.954 142 T CB 0.025 69.002 68.868 0.183 0.000 0.994 142 T HN 0.719 nan 8.240 nan 0.000 0.479 143 D N 2.616 123.056 120.400 0.068 0.000 2.198 143 D HA 0.610 5.261 4.640 0.019 0.000 0.247 143 D C -0.377 175.968 176.300 0.076 0.000 1.010 143 D CA -0.845 53.134 54.000 -0.035 0.000 0.880 143 D CB 1.443 42.180 40.800 -0.105 0.000 1.209 143 D HN 0.461 nan 8.370 nan 0.000 0.451 144 F N -1.697 118.243 119.950 -0.017 0.000 2.654 144 F HA 0.496 5.035 4.527 0.020 0.000 0.308 144 F C -1.107 174.671 175.800 -0.037 0.000 1.108 144 F CA -1.490 56.494 58.000 -0.026 0.000 0.957 144 F CB 0.867 39.854 39.000 -0.022 0.000 1.309 144 F HN 0.106 nan 8.300 nan 0.000 0.446 145 V N 2.493 122.484 119.914 0.130 0.000 2.637 145 V HA 0.256 4.387 4.120 0.019 0.000 0.296 145 V C -0.015 176.142 176.094 0.105 0.000 1.046 145 V CA -0.525 61.801 62.300 0.043 0.000 1.066 145 V CB 1.096 32.930 31.823 0.019 0.000 0.968 145 V HN 0.659 nan 8.190 nan 0.000 0.483 146 V N 8.083 127.963 119.914 -0.057 0.000 2.318 146 V HA 0.242 4.373 4.120 0.019 0.000 0.271 146 V C -1.317 174.660 176.094 -0.195 0.000 1.030 146 V CA -0.954 61.242 62.300 -0.175 0.000 0.844 146 V CB 1.381 32.828 31.823 -0.627 0.000 1.015 146 V HN 0.852 nan 8.190 nan 0.000 0.460 147 P HA 0.200 nan 4.420 nan 0.000 0.224 147 P C 0.661 177.909 177.300 -0.086 0.000 1.157 147 P CA 0.872 63.924 63.100 -0.079 0.000 0.799 147 P CB 0.639 32.311 31.700 -0.046 0.000 0.809 148 G N -1.317 107.413 108.800 -0.116 0.000 2.554 148 G HA2 0.419 4.390 3.960 0.019 0.000 0.306 148 G HA3 0.419 4.390 3.960 0.019 0.000 0.306 148 G C -3.287 171.569 174.900 -0.073 0.000 1.320 148 G CA -1.061 43.994 45.100 -0.075 0.000 0.800 148 G HN -0.332 nan 8.290 nan 0.000 0.481 149 P HA 0.403 nan 4.420 nan 0.000 0.263 149 P C 0.525 177.847 177.300 0.038 0.000 1.168 149 P CA 1.584 64.721 63.100 0.061 0.000 0.759 149 P CB 0.901 32.634 31.700 0.055 0.000 0.782 150 G N 1.454 110.307 108.800 0.090 0.000 2.317 150 G HA2 0.304 4.275 3.960 0.019 0.000 0.293 150 G HA3 0.304 4.275 3.960 0.019 0.000 0.293 150 G C -1.825 173.163 174.900 0.146 0.000 1.287 150 G CA -0.823 44.321 45.100 0.074 0.000 0.850 150 G HN 0.354 nan 8.290 nan 0.000 0.515 151 K N -0.555 119.915 120.400 0.117 0.000 2.207 151 K HA 0.702 5.033 4.320 0.019 0.000 0.255 151 K C -0.920 175.790 176.600 0.184 0.000 0.941 151 K CA -0.775 55.596 56.287 0.140 0.000 0.825 151 K CB 2.731 35.277 32.500 0.078 0.000 1.119 151 K HN 0.283 nan 8.250 nan 0.000 0.430 152 V N 2.777 122.843 119.914 0.254 0.000 2.448 152 V HA 0.322 4.454 4.120 0.019 0.000 0.295 152 V C -0.582 175.643 176.094 0.217 0.000 1.025 152 V CA -0.698 61.771 62.300 0.283 0.000 0.859 152 V CB 1.499 33.572 31.823 0.416 0.000 0.988 152 V HN 0.783 nan 8.190 nan 0.000 0.431 153 E N 3.514 123.824 120.200 0.184 0.000 2.392 153 E HA 0.679 5.040 4.350 0.019 0.000 0.269 153 E C -1.176 175.526 176.600 0.170 0.000 0.924 153 E CA -0.805 55.691 56.400 0.159 0.000 0.784 153 E CB 3.374 33.139 29.700 0.108 0.000 1.292 153 E HN 0.596 nan 8.360 nan 0.000 0.447 154 I N 0.906 121.586 120.570 0.184 0.000 2.498 154 I HA 0.387 4.568 4.170 0.019 0.000 0.290 154 I C -1.377 174.841 176.117 0.169 0.000 1.032 154 I CA -0.196 61.222 61.300 0.196 0.000 1.073 154 I CB 1.747 39.891 38.000 0.239 0.000 1.251 154 I HN 0.452 nan 8.210 nan 0.000 0.426 155 T N 6.299 120.936 114.554 0.138 0.000 2.824 155 T HA 0.335 4.697 4.350 0.019 0.000 0.282 155 T C -1.306 173.494 174.700 0.167 0.000 0.993 155 T CA -0.259 61.896 62.100 0.092 0.000 0.967 155 T CB 1.039 69.929 68.868 0.037 0.000 0.960 155 T HN 0.373 nan 8.240 nan 0.000 0.441 156 Y N 2.389 122.692 120.300 0.005 0.000 2.331 156 Y HA 0.511 5.073 4.550 0.020 0.000 0.338 156 Y C -0.336 175.560 175.900 -0.006 0.000 0.992 156 Y CA -0.883 57.228 58.100 0.019 0.000 1.121 156 Y CB 1.160 39.650 38.460 0.050 0.000 1.184 156 Y HN 0.577 nan 8.280 nan 0.000 0.469 157 T N 8.888 123.071 114.554 -0.619 0.000 2.977 157 T HA 0.324 4.686 4.350 0.019 0.000 0.346 157 T C -2.660 171.620 174.700 -0.701 0.000 1.140 157 T CA -1.315 60.471 62.100 -0.523 0.000 1.040 157 T CB 0.623 69.350 68.868 -0.234 0.000 1.046 157 T HN 0.439 nan 8.240 nan 0.000 0.494 158 P HA 0.115 nan 4.420 nan 0.000 0.265 158 P C 0.886 178.065 177.300 -0.201 0.000 1.187 158 P CA -0.233 62.612 63.100 -0.426 0.000 0.766 158 P CB 0.874 32.449 31.700 -0.209 0.000 0.820 159 K N 1.871 122.211 120.400 -0.099 0.000 2.288 159 K HA -0.124 4.207 4.320 0.019 0.000 0.201 159 K C 0.870 177.448 176.600 -0.037 0.000 1.048 159 K CA 1.171 57.427 56.287 -0.053 0.000 0.956 159 K CB -0.033 32.458 32.500 -0.014 0.000 0.746 159 K HN 0.550 nan 8.250 nan 0.000 0.461 160 D N -1.131 119.251 120.400 -0.030 0.000 2.363 160 D HA -0.025 4.627 4.640 0.019 0.000 0.226 160 D C 1.043 177.326 176.300 -0.028 0.000 1.020 160 D CA 0.905 54.894 54.000 -0.018 0.000 0.892 160 D CB -0.003 40.796 40.800 -0.002 0.000 0.900 160 D HN 0.265 nan 8.370 nan 0.000 0.531 161 G N -0.773 107.999 108.800 -0.047 0.000 2.157 161 G HA2 -0.283 3.689 3.960 0.019 0.000 0.248 161 G HA3 -0.283 3.689 3.960 0.019 0.000 0.248 161 G C 0.535 175.408 174.900 -0.046 0.000 0.979 161 G CA 0.356 45.428 45.100 -0.047 0.000 0.650 161 G HN 0.497 nan 8.290 nan 0.000 0.529 162 T N 0.390 114.916 114.554 -0.046 0.000 2.734 162 T HA 0.334 4.695 4.350 0.019 0.000 0.314 162 T C 0.717 175.386 174.700 -0.051 0.000 1.057 162 T CA 0.688 62.767 62.100 -0.034 0.000 1.047 162 T CB 0.732 69.593 68.868 -0.012 0.000 0.991 162 T HN 0.517 nan 8.240 nan 0.000 0.540 163 Q N 2.158 121.939 119.800 -0.031 0.000 2.264 163 Q HA -0.003 4.348 4.340 0.019 0.000 0.296 163 Q C 0.158 176.124 176.000 -0.056 0.000 1.103 163 Q CA 0.624 56.406 55.803 -0.035 0.000 0.967 163 Q CB 0.112 28.841 28.738 -0.015 0.000 1.090 163 Q HN 0.414 nan 8.270 nan 0.000 0.379 164 K N 2.379 122.730 120.400 -0.081 0.000 2.518 164 K HA 0.122 4.453 4.320 0.019 0.000 0.276 164 K C -1.101 175.453 176.600 -0.077 0.000 0.974 164 K CA -0.001 56.224 56.287 -0.103 0.000 0.986 164 K CB 0.414 32.859 32.500 -0.092 0.000 0.901 164 K HN 0.480 nan 8.250 nan 0.000 0.497 165 V N 3.174 123.043 119.914 -0.075 0.000 2.638 165 V HA 0.292 4.424 4.120 0.019 0.000 0.306 165 V C -0.695 175.253 176.094 -0.243 0.000 1.052 165 V CA -0.852 61.358 62.300 -0.150 0.000 0.885 165 V CB 2.151 33.902 31.823 -0.119 0.000 0.999 165 V HN 0.925 nan 8.190 nan 0.000 0.424 166 T N 3.739 118.083 114.554 -0.350 0.000 2.863 166 T HA 0.749 5.111 4.350 0.019 0.000 0.285 166 T C -1.230 173.208 174.700 -0.437 0.000 1.009 166 T CA -0.494 61.445 62.100 -0.268 0.000 0.989 166 T CB 1.389 70.197 68.868 -0.101 0.000 1.004 166 T HN 0.461 nan 8.240 nan 0.000 0.455 167 Y N 1.000 121.348 120.300 0.079 0.000 2.477 167 Y HA 0.542 5.104 4.550 0.020 0.000 0.347 167 Y C 0.097 176.041 175.900 0.073 0.000 0.981 167 Y CA -1.503 56.640 58.100 0.072 0.000 1.033 167 Y CB 1.993 40.500 38.460 0.077 0.000 1.245 167 Y HN 0.490 nan 8.280 nan 0.000 0.455 168 M N 2.871 122.614 119.600 0.238 0.000 2.217 168 M HA 0.158 4.650 4.480 0.019 0.000 0.352 168 M C -0.497 175.903 176.300 0.168 0.000 1.376 168 M CA 0.267 55.662 55.300 0.160 0.000 1.107 168 M CB 0.547 33.212 32.600 0.108 0.000 1.723 168 M HN 0.663 nan 8.290 nan 0.000 0.461 169 V N 3.407 123.424 119.914 0.172 0.000 2.326 169 V HA 0.074 4.205 4.120 0.019 0.000 0.238 169 V C 0.177 176.383 176.094 0.186 0.000 1.038 169 V CA 1.047 63.445 62.300 0.163 0.000 1.032 169 V CB -0.516 31.417 31.823 0.183 0.000 0.675 169 V HN 0.894 nan 8.190 nan 0.000 0.467 170 H N -0.542 118.565 119.070 0.062 0.000 3.137 170 H HA 0.370 4.938 4.556 0.020 0.000 0.336 170 H C -1.592 173.758 175.328 0.036 0.000 1.055 170 H CA -0.984 55.043 56.048 -0.036 0.000 1.349 170 H CB 1.077 30.705 29.762 -0.223 0.000 1.939 170 H HN 0.166 nan 8.280 nan 0.000 0.487 171 D N 4.349 124.426 120.400 -0.539 0.000 2.352 171 D HA 0.113 4.764 4.640 0.019 0.000 0.245 171 D C -0.658 175.255 176.300 -0.645 0.000 1.224 171 D CA -0.103 53.675 54.000 -0.370 0.000 0.879 171 D CB -0.122 40.550 40.800 -0.212 0.000 1.057 171 D HN 0.244 nan 8.370 nan 0.000 0.491 172 F N 2.608 122.377 119.950 -0.302 0.000 2.438 172 F HA 0.187 4.726 4.527 0.019 0.000 0.360 172 F C 1.801 177.565 175.800 -0.059 0.000 1.118 172 F CA -0.242 57.699 58.000 -0.098 0.000 1.164 172 F CB 1.078 40.114 39.000 0.059 0.000 1.131 172 F HN 0.400 nan 8.300 nan 0.000 0.527 173 E N 1.412 121.669 120.200 0.095 0.000 2.276 173 E HA 0.001 4.363 4.350 0.019 0.000 0.193 173 E C 0.259 176.914 176.600 0.092 0.000 0.983 173 E CA 0.450 56.890 56.400 0.067 0.000 0.861 173 E CB 0.592 30.302 29.700 0.018 0.000 0.817 173 E HN 0.581 nan 8.360 nan 0.000 0.485 174 E N -0.340 119.939 120.200 0.131 0.000 2.314 174 E HA 0.409 4.770 4.350 0.019 0.000 0.272 174 E C -0.372 176.318 176.600 0.149 0.000 0.884 174 E CA -0.180 56.285 56.400 0.109 0.000 0.753 174 E CB 1.791 31.536 29.700 0.075 0.000 1.213 174 E HN 0.149 nan 8.360 nan 0.000 0.432 175 G N 1.281 110.141 108.800 0.100 0.000 2.806 175 G HA2 -0.140 3.832 3.960 0.019 0.000 0.236 175 G HA3 -0.140 3.832 3.960 0.019 0.000 0.236 175 G C 0.241 175.199 174.900 0.095 0.000 1.387 175 G CA -0.315 44.838 45.100 0.088 0.000 0.884 175 G HN 0.811 nan 8.290 nan 0.000 0.560 176 G N -2.062 106.755 108.800 0.028 0.000 3.039 176 G HA2 1.092 5.063 3.960 0.019 0.000 0.159 176 G HA3 1.092 5.063 3.960 0.019 0.000 0.159 176 G C 0.608 175.515 174.900 0.013 0.000 1.284 176 G CA 0.795 45.819 45.100 -0.126 0.000 0.996 176 G HN 2.402 nan 8.290 nan 0.000 0.592 177 G N -2.201 106.537 108.800 -0.103 0.000 2.566 177 G HA2 0.547 4.519 3.960 0.019 0.000 0.138 177 G HA3 0.547 4.519 3.960 0.019 0.000 0.138 177 G C -1.096 173.782 174.900 -0.036 0.000 1.133 177 G CA 0.671 45.810 45.100 0.064 0.000 1.037 177 G HN 1.773 nan 8.290 nan 0.000 0.491 178 V N -2.369 117.562 119.914 0.029 0.000 3.102 178 V HA 1.046 5.178 4.120 0.019 0.000 0.312 178 V C 0.018 176.033 176.094 -0.132 0.000 1.135 178 V CA -0.261 61.980 62.300 -0.100 0.000 1.022 178 V CB 1.093 32.849 31.823 -0.113 0.000 1.056 178 V HN 2.590 nan 8.190 nan 0.000 0.436 179 A N 3.172 125.727 122.820 -0.442 0.000 2.612 179 A HA 0.989 5.320 4.320 0.019 0.000 0.293 179 A C -0.877 176.261 177.584 -0.743 0.000 1.075 179 A CA -0.226 51.492 52.037 -0.531 0.000 0.680 179 A CB 2.156 20.857 19.000 -0.497 0.000 1.279 179 A HN 2.191 nan 8.150 nan 0.000 0.411 180 M N 0.400 119.772 119.600 -0.380 0.000 2.682 180 M HA 0.810 5.302 4.480 0.019 0.000 0.272 180 M C -0.443 175.840 176.300 -0.027 0.000 1.232 180 M CA -0.330 54.844 55.300 -0.209 0.000 0.849 180 M CB 1.850 34.349 32.600 -0.170 0.000 1.695 180 M HN 1.365 nan 8.290 nan 0.000 0.481 181 G N 2.242 111.082 108.800 0.067 0.000 2.542 181 G HA2 0.816 4.788 3.960 0.019 0.000 0.311 181 G HA3 0.816 4.788 3.960 0.019 0.000 0.311 181 G C -1.144 173.834 174.900 0.131 0.000 1.298 181 G CA -0.933 44.243 45.100 0.127 0.000 0.973 181 G HN 1.092 nan 8.290 nan 0.000 0.487 182 M N 1.036 120.738 119.600 0.170 0.000 2.569 182 M HA 0.812 5.304 4.480 0.019 0.000 0.279 182 M C -1.906 174.635 176.300 0.402 0.000 1.253 182 M CA -1.140 54.286 55.300 0.211 0.000 0.867 182 M CB 2.594 35.223 32.600 0.048 0.000 1.727 182 M HN 0.768 nan 8.290 nan 0.000 0.467 183 Y N -1.000 119.437 120.300 0.228 0.000 2.615 183 Y HA 0.823 5.386 4.550 0.020 0.000 0.341 183 Y C -1.835 174.168 175.900 0.171 0.000 1.089 183 Y CA -0.804 57.420 58.100 0.206 0.000 1.049 183 Y CB 1.747 40.282 38.460 0.124 0.000 1.296 183 Y HN 0.901 nan 8.280 nan 0.000 0.470 184 N N 0.711 119.468 118.700 0.094 0.000 2.732 184 N HA 0.315 5.066 4.740 0.019 0.000 0.259 184 N C -2.125 173.513 175.510 0.213 0.000 1.402 184 N CA -0.662 52.446 53.050 0.095 0.000 0.829 184 N CB 2.886 41.452 38.487 0.131 0.000 1.495 184 N HN 0.875 nan 8.380 nan 0.000 0.511 185 Q N 0.608 120.563 119.800 0.259 0.000 2.321 185 Q HA 0.308 4.660 4.340 0.019 0.000 0.270 185 Q C -0.219 175.805 176.000 0.040 0.000 1.032 185 Q CA -0.579 55.333 55.803 0.182 0.000 0.784 185 Q CB 1.318 30.208 28.738 0.253 0.000 1.264 185 Q HN 0.457 nan 8.270 nan 0.000 0.448 186 D N 2.382 122.775 120.400 -0.010 0.000 2.127 186 D HA -0.252 4.399 4.640 0.019 0.000 0.190 186 D C 1.276 177.557 176.300 -0.032 0.000 1.000 186 D CA 1.605 55.575 54.000 -0.050 0.000 0.839 186 D CB 0.214 40.993 40.800 -0.034 0.000 0.955 186 D HN 0.429 nan 8.370 nan 0.000 0.446 187 K N 0.572 120.967 120.400 -0.009 0.000 2.059 187 K HA -0.160 4.172 4.320 0.019 0.000 0.212 187 K C 2.096 178.698 176.600 0.003 0.000 1.050 187 K CA 1.769 58.054 56.287 -0.002 0.000 0.927 187 K CB -0.673 31.821 32.500 -0.010 0.000 0.714 187 K HN 0.023 nan 8.250 nan 0.000 0.447 188 S N -0.460 115.236 115.700 -0.008 0.000 2.383 188 S HA -0.044 4.437 4.470 0.019 0.000 0.227 188 S C 1.883 176.568 174.600 0.141 0.000 1.026 188 S CA 1.261 59.492 58.200 0.053 0.000 0.981 188 S CB -0.318 62.872 63.200 -0.016 0.000 0.818 188 S HN 0.385 nan 8.310 nan 0.000 0.472 189 I N 1.174 121.763 120.570 0.032 0.000 2.226 189 I HA -0.176 4.006 4.170 0.019 0.000 0.245 189 I C 2.579 178.659 176.117 -0.062 0.000 1.100 189 I CA 1.493 62.746 61.300 -0.077 0.000 1.374 189 I CB -0.389 37.422 38.000 -0.315 0.000 1.057 189 I HN 0.383 nan 8.210 nan 0.000 0.413 190 E N 0.716 120.877 120.200 -0.066 0.000 2.051 190 E HA -0.233 4.129 4.350 0.019 0.000 0.192 190 E C 1.755 178.337 176.600 -0.030 0.000 0.991 190 E CA 1.475 57.814 56.400 -0.101 0.000 0.799 190 E CB -0.016 29.688 29.700 0.007 0.000 0.748 190 E HN 0.434 nan 8.360 nan 0.000 0.449 191 D N 0.128 120.590 120.400 0.103 0.000 2.117 191 D HA -0.154 4.497 4.640 0.019 0.000 0.198 191 D C 1.631 178.028 176.300 0.161 0.000 0.982 191 D CA 0.609 54.717 54.000 0.180 0.000 0.828 191 D CB -0.371 40.515 40.800 0.143 0.000 0.967 191 D HN 0.083 nan 8.370 nan 0.000 0.464 192 F N 2.091 122.004 119.950 -0.061 0.000 2.091 192 F HA -0.241 4.297 4.527 0.019 0.000 0.299 192 F C 2.128 177.822 175.800 -0.176 0.000 1.103 192 F CA 1.612 59.554 58.000 -0.097 0.000 1.228 192 F CB -0.807 37.995 39.000 -0.331 0.000 0.984 192 F HN -0.044 nan 8.300 nan 0.000 0.477 193 A N -0.296 122.084 122.820 -0.734 0.000 1.865 193 A HA -0.238 4.094 4.320 0.019 0.000 0.217 193 A C 2.044 179.255 177.584 -0.622 0.000 1.191 193 A CA 1.998 53.206 52.037 -1.381 0.000 0.623 193 A CB -1.531 16.498 19.000 -1.619 0.000 0.826 193 A HN 0.655 nan 8.150 nan 0.000 0.444 194 H N 0.376 119.359 119.070 -0.146 0.000 2.319 194 H HA -0.125 4.442 4.556 0.019 0.000 0.299 194 H C 2.681 178.015 175.328 0.011 0.000 1.092 194 H CA 2.261 58.346 56.048 0.061 0.000 1.302 194 H CB -0.061 29.789 29.762 0.147 0.000 1.373 194 H HN 0.671 nan 8.280 nan 0.000 0.497 195 S N -0.631 115.165 115.700 0.160 0.000 2.474 195 S HA -0.100 4.381 4.470 0.019 0.000 0.235 195 S C 2.100 176.842 174.600 0.236 0.000 0.997 195 S CA 1.092 59.431 58.200 0.231 0.000 0.949 195 S CB -0.041 63.363 63.200 0.340 0.000 0.766 195 S HN 0.204 nan 8.310 nan 0.000 0.517 196 S N 1.178 116.884 115.700 0.010 0.000 2.348 196 S HA 0.207 4.689 4.470 0.019 0.000 0.219 196 S C 1.332 175.851 174.600 -0.135 0.000 1.033 196 S CA 0.849 59.019 58.200 -0.052 0.000 0.974 196 S CB -0.508 62.503 63.200 -0.316 0.000 0.868 196 S HN 0.568 nan 8.310 nan 0.000 0.459 197 F N 2.273 122.094 119.950 -0.215 0.000 2.126 197 F HA -0.127 4.411 4.527 0.018 0.000 0.299 197 F C 2.628 178.333 175.800 -0.158 0.000 1.096 197 F CA 1.096 58.939 58.000 -0.262 0.000 1.255 197 F CB -0.850 37.514 39.000 -1.059 0.000 0.997 197 F HN 0.216 nan 8.300 nan 0.000 0.479 198 Q N -0.822 118.968 119.800 -0.017 0.000 2.124 198 Q HA -0.250 4.102 4.340 0.019 0.000 0.202 198 Q C 2.217 178.225 176.000 0.014 0.000 0.977 198 Q CA 1.814 57.657 55.803 0.068 0.000 0.850 198 Q CB -0.371 28.439 28.738 0.120 0.000 0.901 198 Q HN 0.380 nan 8.270 nan 0.000 0.429 199 M N 0.502 120.091 119.600 -0.019 0.000 2.132 199 M HA -0.080 4.412 4.480 0.019 0.000 0.263 199 M C 1.972 178.224 176.300 -0.079 0.000 1.065 199 M CA 1.762 56.985 55.300 -0.128 0.000 1.122 199 M CB -0.347 32.103 32.600 -0.250 0.000 1.365 199 M HN 0.154 nan 8.290 nan 0.000 0.411 200 A N 0.062 122.901 122.820 0.032 0.000 1.908 200 A HA -0.138 4.194 4.320 0.019 0.000 0.218 200 A C 2.168 179.665 177.584 -0.145 0.000 1.181 200 A CA 1.921 53.974 52.037 0.027 0.000 0.627 200 A CB -1.161 17.958 19.000 0.198 0.000 0.818 200 A HN 0.584 nan 8.150 nan 0.000 0.445 201 L N 0.073 121.217 121.223 -0.131 0.000 2.056 201 L HA -0.159 4.192 4.340 0.019 0.000 0.207 201 L C 3.000 179.788 176.870 -0.136 0.000 1.078 201 L CA 1.621 56.368 54.840 -0.155 0.000 0.749 201 L CB -0.379 41.677 42.059 -0.004 0.000 0.901 201 L HN 0.602 nan 8.230 nan 0.000 0.433 202 S N -0.973 114.652 115.700 -0.124 0.000 2.453 202 S HA -0.091 4.390 4.470 0.019 0.000 0.231 202 S C 1.944 176.393 174.600 -0.252 0.000 1.005 202 S CA 0.576 58.686 58.200 -0.151 0.000 0.949 202 S CB -0.049 63.073 63.200 -0.129 0.000 0.774 202 S HN 0.248 nan 8.310 nan 0.000 0.510 203 K N 0.557 120.752 120.400 -0.342 0.000 2.323 203 K HA 0.227 4.558 4.320 0.019 0.000 0.197 203 K C 1.352 177.502 176.600 -0.750 0.000 1.043 203 K CA 0.715 56.620 56.287 -0.636 0.000 0.997 203 K CB -0.357 31.662 32.500 -0.802 0.000 0.807 203 K HN 0.592 nan 8.250 nan 0.000 0.497 204 G N 1.570 110.125 108.800 -0.409 0.000 2.182 204 G HA2 -0.174 3.798 3.960 0.019 0.000 0.248 204 G HA3 -0.174 3.798 3.960 0.019 0.000 0.248 204 G C -0.601 174.316 174.900 0.028 0.000 1.042 204 G CA 0.028 44.995 45.100 -0.222 0.000 0.775 204 G HN 0.047 nan 8.290 nan 0.000 0.501 205 W N -0.451 120.826 121.300 -0.038 0.000 2.882 205 W HA 0.604 5.304 4.660 0.067 0.000 0.345 205 W C -2.050 174.499 176.519 0.050 0.000 1.125 205 W CA -2.977 54.390 57.345 0.036 0.000 1.167 205 W CB 0.646 30.159 29.460 0.089 0.000 1.431 205 W HN 0.006 nan 8.180 nan 0.000 0.543 206 P HA 0.183 nan 4.420 nan 0.000 0.272 206 P C -0.855 176.588 177.300 0.237 0.000 1.223 206 P CA -0.175 63.060 63.100 0.225 0.000 0.784 206 P CB 1.282 33.053 31.700 0.119 0.000 0.923 207 L N 3.310 124.621 121.223 0.147 0.000 2.341 207 L HA 0.513 4.864 4.340 0.019 0.000 0.278 207 L C -1.424 175.324 176.870 -0.203 0.000 1.005 207 L CA -0.732 54.226 54.840 0.197 0.000 0.818 207 L CB 0.905 43.203 42.059 0.398 0.000 1.259 207 L HN 0.210 nan 8.230 nan 0.000 0.418 208 Y N 5.047 125.449 120.300 0.170 0.000 2.391 208 Y HA 0.612 5.169 4.550 0.011 0.000 0.341 208 Y C -0.671 175.261 175.900 0.054 0.000 0.965 208 Y CA -0.743 57.327 58.100 -0.050 0.000 1.067 208 Y CB 2.001 40.287 38.460 -0.290 0.000 1.199 208 Y HN 0.566 nan 8.280 nan 0.000 0.450 209 L N 3.725 125.002 121.223 0.090 0.000 2.317 209 L HA 0.770 5.122 4.340 0.019 0.000 0.281 209 L C -0.412 176.398 176.870 -0.100 0.000 1.024 209 L CA -0.269 54.569 54.840 -0.003 0.000 0.810 209 L CB 1.400 43.301 42.059 -0.263 0.000 1.240 209 L HN 0.609 nan 8.230 nan 0.000 0.427 210 S N 2.180 117.894 115.700 0.023 0.000 2.473 210 S HA 0.895 5.376 4.470 0.019 0.000 0.307 210 S C -0.177 174.420 174.600 -0.005 0.000 1.094 210 S CA -0.089 58.077 58.200 -0.057 0.000 1.070 210 S CB 1.362 64.671 63.200 0.182 0.000 1.019 210 S HN 0.917 nan 8.310 nan 0.000 0.480 211 T N -0.883 113.679 114.554 0.013 0.000 2.716 211 T HA 0.676 5.038 4.350 0.019 0.000 0.286 211 T C -0.750 174.007 174.700 0.094 0.000 1.052 211 T CA -0.876 61.292 62.100 0.113 0.000 1.024 211 T CB 1.546 70.561 68.868 0.244 0.000 1.349 211 T HN 0.478 nan 8.240 nan 0.000 0.525 212 K N 1.232 121.679 120.400 0.078 0.000 3.205 212 K HA 0.299 4.631 4.320 0.019 0.000 0.202 212 K C 1.230 177.874 176.600 0.074 0.000 1.160 212 K CA -0.446 55.877 56.287 0.060 0.000 0.995 212 K CB -0.465 32.044 32.500 0.016 0.000 1.041 212 K HN 0.599 nan 8.250 nan 0.000 0.507 213 N N -0.382 118.389 118.700 0.118 0.000 2.550 213 N HA -0.143 4.608 4.740 0.019 0.000 0.186 213 N C 0.796 176.341 175.510 0.059 0.000 1.110 213 N CA 1.421 54.525 53.050 0.090 0.000 0.912 213 N CB -0.002 38.521 38.487 0.060 0.000 0.968 213 N HN 0.347 nan 8.380 nan 0.000 0.448 214 T N -1.708 112.879 114.554 0.055 0.000 2.951 214 T HA 0.074 4.436 4.350 0.019 0.000 0.268 214 T C 1.812 176.523 174.700 0.019 0.000 1.073 214 T CA 0.372 62.491 62.100 0.033 0.000 1.134 214 T CB 0.053 68.938 68.868 0.028 0.000 0.884 214 T HN 0.017 nan 8.240 nan 0.000 0.479 215 I N 0.675 121.256 120.570 0.017 0.000 2.685 215 I HA 0.334 4.516 4.170 0.019 0.000 0.251 215 I C 1.125 177.243 176.117 0.001 0.000 1.102 215 I CA 0.247 61.546 61.300 -0.001 0.000 1.442 215 I CB -0.753 37.237 38.000 -0.016 0.000 1.194 215 I HN 0.249 nan 8.210 nan 0.000 0.448 216 L N 2.066 123.298 121.223 0.015 0.000 2.397 216 L HA 0.214 4.566 4.340 0.019 0.000 0.263 216 L C 1.329 178.254 176.870 0.091 0.000 1.136 216 L CA -0.133 54.733 54.840 0.043 0.000 1.019 216 L CB 0.277 42.354 42.059 0.031 0.000 1.352 216 L HN 0.119 nan 8.230 nan 0.000 0.420 217 K N 0.696 121.134 120.400 0.063 0.000 2.057 217 K HA -0.080 4.251 4.320 0.019 0.000 0.206 217 K C 1.654 178.303 176.600 0.082 0.000 1.050 217 K CA 1.056 57.379 56.287 0.059 0.000 0.935 217 K CB 0.193 32.712 32.500 0.031 0.000 0.715 217 K HN 0.383 nan 8.250 nan 0.000 0.439 218 K N -0.087 120.369 120.400 0.093 0.000 2.067 218 K HA -0.070 4.261 4.320 0.019 0.000 0.203 218 K C 2.165 178.862 176.600 0.163 0.000 1.048 218 K CA 0.983 57.327 56.287 0.095 0.000 0.954 218 K CB -0.444 32.091 32.500 0.058 0.000 0.737 218 K HN 0.121 nan 8.250 nan 0.000 0.444 219 Y N 2.837 123.190 120.300 0.089 0.000 2.114 219 Y HA -0.204 4.357 4.550 0.019 0.000 0.284 219 Y C 1.712 177.780 175.900 0.280 0.000 1.143 219 Y CA 1.839 60.036 58.100 0.161 0.000 1.135 219 Y CB -0.053 38.483 38.460 0.127 0.000 0.980 219 Y HN 0.059 nan 8.280 nan 0.000 0.499 220 D N -1.139 119.545 120.400 0.472 0.000 2.213 220 D HA -0.004 4.648 4.640 0.019 0.000 0.205 220 D C 2.333 178.816 176.300 0.306 0.000 0.961 220 D CA 1.141 55.379 54.000 0.397 0.000 0.853 220 D CB -0.800 40.127 40.800 0.211 0.000 0.967 220 D HN 0.466 nan 8.370 nan 0.000 0.496 221 G N 0.809 109.725 108.800 0.192 0.000 2.475 221 G HA2 -0.343 3.629 3.960 0.019 0.000 0.220 221 G HA3 -0.343 3.629 3.960 0.019 0.000 0.220 221 G C 1.801 176.778 174.900 0.128 0.000 1.125 221 G CA 0.926 46.091 45.100 0.108 0.000 0.755 221 G HN 0.178 nan 8.290 nan 0.000 0.565 222 R N -0.160 120.437 120.500 0.161 0.000 2.062 222 R HA 0.043 4.395 4.340 0.019 0.000 0.231 222 R C 2.260 178.638 176.300 0.131 0.000 1.136 222 R CA 1.230 57.385 56.100 0.091 0.000 0.948 222 R CB -0.818 29.481 30.300 -0.000 0.000 0.845 222 R HN 0.344 nan 8.270 nan 0.000 0.430 223 F N 1.048 121.076 119.950 0.131 0.000 2.091 223 F HA -0.259 4.280 4.527 0.019 0.000 0.299 223 F C 2.398 178.318 175.800 0.200 0.000 1.103 223 F CA 2.216 60.345 58.000 0.214 0.000 1.228 223 F CB -0.431 38.690 39.000 0.202 0.000 0.984 223 F HN 0.114 nan 8.300 nan 0.000 0.477 224 K N 0.251 120.820 120.400 0.281 0.000 2.026 224 K HA -0.202 4.130 4.320 0.019 0.000 0.208 224 K C 1.720 178.419 176.600 0.165 0.000 1.048 224 K CA 2.029 58.372 56.287 0.093 0.000 0.929 224 K CB -0.244 32.124 32.500 -0.219 0.000 0.713 224 K HN 0.092 nan 8.250 nan 0.000 0.439 225 D N 0.711 121.189 120.400 0.130 0.000 2.117 225 D HA -0.133 4.519 4.640 0.019 0.000 0.197 225 D C 1.931 178.314 176.300 0.139 0.000 0.987 225 D CA 1.100 55.167 54.000 0.112 0.000 0.829 225 D CB -0.067 40.774 40.800 0.068 0.000 0.961 225 D HN 0.305 nan 8.370 nan 0.000 0.460 226 I N -0.104 120.561 120.570 0.157 0.000 2.315 226 I HA -0.235 3.946 4.170 0.019 0.000 0.248 226 I C 1.966 178.151 176.117 0.114 0.000 1.117 226 I CA 0.525 61.882 61.300 0.095 0.000 1.404 226 I CB -0.093 37.924 38.000 0.029 0.000 1.071 226 I HN -0.113 nan 8.210 nan 0.000 0.419 227 F N 0.944 120.921 119.950 0.045 0.000 2.046 227 F HA -0.308 4.230 4.527 0.018 0.000 0.297 227 F C 2.762 178.638 175.800 0.126 0.000 1.123 227 F CA 1.829 59.874 58.000 0.075 0.000 1.199 227 F CB -0.961 38.053 39.000 0.024 0.000 0.972 227 F HN 0.013 nan 8.300 nan 0.000 0.474 228 Q N 0.702 120.725 119.800 0.373 0.000 2.047 228 Q HA -0.268 4.084 4.340 0.019 0.000 0.211 228 Q C 2.042 178.153 176.000 0.183 0.000 1.005 228 Q CA 2.345 58.330 55.803 0.302 0.000 0.866 228 Q CB -0.518 28.354 28.738 0.223 0.000 0.938 228 Q HN 0.503 nan 8.270 nan 0.000 0.414 229 E N -0.609 119.656 120.200 0.107 0.000 2.033 229 E HA -0.197 4.165 4.350 0.019 0.000 0.199 229 E C 2.060 178.641 176.600 -0.032 0.000 1.011 229 E CA 1.553 57.972 56.400 0.031 0.000 0.815 229 E CB -0.287 29.425 29.700 0.019 0.000 0.755 229 E HN 0.426 nan 8.360 nan 0.000 0.451 230 I N 0.156 120.685 120.570 -0.068 0.000 2.361 230 I HA -0.263 3.919 4.170 0.019 0.000 0.251 230 I C 2.245 178.188 176.117 -0.291 0.000 1.133 230 I CA 0.778 61.978 61.300 -0.167 0.000 1.413 230 I CB -0.197 37.651 38.000 -0.253 0.000 1.073 230 I HN 0.193 nan 8.210 nan 0.000 0.424 231 Y N 2.081 122.067 120.300 -0.524 0.000 2.092 231 Y HA -0.284 4.277 4.550 0.019 0.000 0.282 231 Y C 2.226 177.920 175.900 -0.343 0.000 1.126 231 Y CA 1.668 59.344 58.100 -0.706 0.000 1.111 231 Y CB -0.522 37.645 38.460 -0.488 0.000 0.987 231 Y HN 0.134 nan 8.280 nan 0.000 0.489 232 D N -0.490 119.801 120.400 -0.182 0.000 2.271 232 D HA -0.151 4.500 4.640 0.019 0.000 0.207 232 D C 2.035 178.203 176.300 -0.221 0.000 0.983 232 D CA 1.350 55.225 54.000 -0.208 0.000 0.878 232 D CB 0.014 40.788 40.800 -0.043 0.000 0.920 232 D HN 0.237 nan 8.370 nan 0.000 0.479 233 K N -0.527 119.746 120.400 -0.212 0.000 2.287 233 K HA 0.109 4.441 4.320 0.019 0.000 0.199 233 K C 1.992 178.441 176.600 -0.251 0.000 1.061 233 K CA 0.501 56.676 56.287 -0.187 0.000 0.976 233 K CB 0.729 33.153 32.500 -0.127 0.000 0.898 233 K HN 0.150 nan 8.250 nan 0.000 0.492 234 K N -1.710 118.473 120.400 -0.362 0.000 2.435 234 K HA 0.191 4.522 4.320 0.019 0.000 0.199 234 K C 0.726 176.883 176.600 -0.738 0.000 1.153 234 K CA 0.383 56.334 56.287 -0.560 0.000 0.974 234 K CB 0.533 32.620 32.500 -0.689 0.000 0.997 234 K HN 0.221 nan 8.250 nan 0.000 0.547 235 Y N -0.073 120.000 120.300 -0.378 0.000 2.494 235 Y HA 0.251 4.814 4.550 0.021 0.000 0.271 235 Y C 1.565 177.242 175.900 -0.372 0.000 1.113 235 Y CA -0.278 57.636 58.100 -0.310 0.000 1.240 235 Y CB 0.427 38.617 38.460 -0.451 0.000 1.268 235 Y HN -0.144 nan 8.280 nan 0.000 0.510 236 K N 1.004 120.991 120.400 -0.688 0.000 2.286 236 K HA -0.167 4.165 4.320 0.019 0.000 0.203 236 K C 1.527 177.986 176.600 -0.235 0.000 1.045 236 K CA 1.851 57.575 56.287 -0.938 0.000 0.935 236 K CB 0.050 31.927 32.500 -1.039 0.000 0.737 236 K HN 0.429 nan 8.250 nan 0.000 0.460 237 S N -0.351 115.283 115.700 -0.111 0.000 2.468 237 S HA -0.031 4.451 4.470 0.019 0.000 0.226 237 S C 1.771 176.411 174.600 0.067 0.000 1.051 237 S CA -0.171 58.017 58.200 -0.021 0.000 0.943 237 S CB -0.022 63.143 63.200 -0.058 0.000 0.810 237 S HN 0.362 nan 8.310 nan 0.000 0.509 238 Q N 0.367 120.232 119.800 0.110 0.000 2.119 238 Q HA 0.012 4.363 4.340 0.019 0.000 0.201 238 Q C 1.585 177.698 176.000 0.189 0.000 0.972 238 Q CA 1.166 57.051 55.803 0.138 0.000 0.847 238 Q CB -0.517 28.321 28.738 0.167 0.000 0.903 238 Q HN 0.472 nan 8.270 nan 0.000 0.433 239 F N 1.920 121.929 119.950 0.100 0.000 2.043 239 F HA -0.225 4.315 4.527 0.021 0.000 0.297 239 F C 2.217 178.090 175.800 0.122 0.000 1.121 239 F CA 1.767 59.863 58.000 0.160 0.000 1.199 239 F CB -0.248 38.919 39.000 0.278 0.000 0.968 239 F HN 0.076 nan 8.300 nan 0.000 0.478 240 E N -0.425 119.943 120.200 0.280 0.000 2.118 240 E HA -0.216 4.145 4.350 0.019 0.000 0.195 240 E C 2.296 178.960 176.600 0.106 0.000 0.992 240 E CA 0.930 57.431 56.400 0.170 0.000 0.804 240 E CB -0.367 29.404 29.700 0.118 0.000 0.741 240 E HN 0.400 nan 8.360 nan 0.000 0.458 241 A N 0.835 123.707 122.820 0.087 0.000 1.978 241 A HA -0.220 4.111 4.320 0.019 0.000 0.220 241 A C 1.799 179.407 177.584 0.041 0.000 1.170 241 A CA 1.317 53.386 52.037 0.053 0.000 0.636 241 A CB -0.182 18.843 19.000 0.041 0.000 0.810 241 A HN 0.175 nan 8.150 nan 0.000 0.448 242 Q N -0.809 119.012 119.800 0.036 0.000 2.204 242 Q HA 0.151 4.503 4.340 0.019 0.000 0.209 242 Q C -0.363 175.658 176.000 0.034 0.000 0.861 242 Q CA -0.285 55.524 55.803 0.010 0.000 0.971 242 Q CB 0.260 28.971 28.738 -0.046 0.000 1.095 242 Q HN 0.602 nan 8.270 nan 0.000 0.486 243 N N 0.900 119.639 118.700 0.065 0.000 2.725 243 N HA -0.184 4.567 4.740 0.019 0.000 0.249 243 N C -0.507 175.064 175.510 0.101 0.000 1.103 243 N CA 1.158 54.258 53.050 0.083 0.000 0.707 243 N CB -1.281 37.248 38.487 0.070 0.000 1.043 243 N HN 0.467 nan 8.380 nan 0.000 0.553 244 I N -2.888 117.750 120.570 0.113 0.000 3.237 244 I HA 0.845 5.026 4.170 0.019 0.000 0.308 244 I C 0.583 176.902 176.117 0.337 0.000 1.093 244 I CA -0.919 60.465 61.300 0.140 0.000 1.001 244 I CB 2.273 40.247 38.000 -0.044 0.000 1.245 244 I HN 0.123 nan 8.210 nan 0.000 0.485 245 C N 0.373 119.939 119.300 0.443 0.000 3.285 245 C HA 0.728 5.200 4.460 0.019 0.000 0.325 245 C C -1.148 174.058 174.990 0.360 0.000 1.304 245 C CA -0.804 58.487 59.018 0.456 0.000 1.319 245 C CB 0.889 28.737 27.740 0.180 0.000 1.640 245 C HN 0.975 nan 8.230 nan 0.000 0.477 246 Y N 0.928 121.155 120.300 -0.123 0.000 2.485 246 Y HA 0.815 5.376 4.550 0.018 0.000 0.345 246 Y C -0.448 175.210 175.900 -0.403 0.000 0.998 246 Y CA -0.399 57.423 58.100 -0.462 0.000 1.059 246 Y CB 1.551 39.406 38.460 -1.009 0.000 1.234 246 Y HN 1.069 nan 8.280 nan 0.000 0.461 247 E N 3.307 122.612 120.200 -1.491 0.000 2.363 247 E HA 0.149 4.511 4.350 0.019 0.000 0.281 247 E C -2.069 173.990 176.600 -0.903 0.000 0.953 247 E CA -0.794 55.009 56.400 -0.994 0.000 0.778 247 E CB 1.174 30.619 29.700 -0.424 0.000 1.220 247 E HN 0.861 nan 8.360 nan 0.000 0.431 248 H N 4.256 122.971 119.070 -0.592 0.000 2.502 248 H HA 0.495 5.064 4.556 0.021 0.000 0.327 248 H C -0.926 174.307 175.328 -0.158 0.000 1.099 248 H CA -0.089 55.784 56.048 -0.292 0.000 1.323 248 H CB 0.862 30.534 29.762 -0.150 0.000 1.450 248 H HN 0.466 nan 8.280 nan 0.000 0.502 249 R N 4.481 124.487 120.500 -0.824 0.000 2.673 249 R HA 0.276 4.628 4.340 0.019 0.000 0.281 249 R C -0.396 175.560 176.300 -0.573 0.000 0.991 249 R CA -1.050 54.734 56.100 -0.526 0.000 0.896 249 R CB 2.313 32.404 30.300 -0.347 0.000 1.201 249 R HN 0.528 nan 8.270 nan 0.000 0.457 250 L N 3.364 124.424 121.223 -0.270 0.000 2.578 250 L HA -0.109 4.243 4.340 0.019 0.000 0.279 250 L C 1.952 178.752 176.870 -0.118 0.000 1.227 250 L CA 0.162 54.929 54.840 -0.121 0.000 0.900 250 L CB 0.114 42.150 42.059 -0.039 0.000 1.144 250 L HN 0.693 nan 8.230 nan 0.000 0.496 251 I N 2.393 122.934 120.570 -0.048 0.000 2.181 251 I HA -0.343 3.839 4.170 0.019 0.000 0.247 251 I C 1.778 177.904 176.117 0.016 0.000 1.081 251 I CA 1.827 63.141 61.300 0.024 0.000 1.340 251 I CB -0.229 37.813 38.000 0.070 0.000 1.036 251 I HN 0.742 nan 8.210 nan 0.000 0.417 252 D N 0.494 120.891 120.400 -0.005 0.000 2.242 252 D HA -0.307 4.344 4.640 0.019 0.000 0.193 252 D C 1.930 178.199 176.300 -0.052 0.000 1.005 252 D CA 2.062 56.051 54.000 -0.017 0.000 0.856 252 D CB -0.606 40.180 40.800 -0.023 0.000 1.001 252 D HN 0.592 nan 8.370 nan 0.000 0.452 253 D N -0.853 119.497 120.400 -0.084 0.000 2.116 253 D HA -0.204 4.448 4.640 0.019 0.000 0.193 253 D C 2.003 178.188 176.300 -0.192 0.000 0.998 253 D CA 1.331 55.255 54.000 -0.126 0.000 0.836 253 D CB -0.292 40.428 40.800 -0.132 0.000 0.951 253 D HN 0.108 nan 8.370 nan 0.000 0.449 254 M N 0.279 119.742 119.600 -0.228 0.000 2.065 254 M HA -0.134 4.358 4.480 0.019 0.000 0.259 254 M C 2.273 178.344 176.300 -0.381 0.000 1.069 254 M CA 2.038 57.105 55.300 -0.388 0.000 1.110 254 M CB -0.654 31.713 32.600 -0.388 0.000 1.328 254 M HN 0.150 nan 8.290 nan 0.000 0.405 255 V N -1.169 118.676 119.914 -0.115 0.000 2.332 255 V HA -0.147 3.985 4.120 0.019 0.000 0.248 255 V C 2.323 178.400 176.094 -0.028 0.000 1.055 255 V CA 1.813 64.133 62.300 0.032 0.000 1.038 255 V CB -2.368 29.571 31.823 0.192 0.000 0.651 255 V HN 0.517 nan 8.190 nan 0.000 0.450 256 A N -0.199 122.583 122.820 -0.064 0.000 1.858 256 A HA -0.213 4.118 4.320 0.019 0.000 0.216 256 A C 2.266 179.781 177.584 -0.115 0.000 1.190 256 A CA 2.017 54.014 52.037 -0.067 0.000 0.617 256 A CB -0.735 18.221 19.000 -0.072 0.000 0.827 256 A HN 0.603 nan 8.150 nan 0.000 0.443 257 Q N -0.466 119.201 119.800 -0.222 0.000 2.077 257 Q HA -0.211 4.141 4.340 0.019 0.000 0.206 257 Q C 2.466 178.307 176.000 -0.266 0.000 0.989 257 Q CA 1.822 57.449 55.803 -0.293 0.000 0.853 257 Q CB -0.844 27.605 28.738 -0.481 0.000 0.907 257 Q HN 0.668 nan 8.270 nan 0.000 0.418 258 A N 0.817 123.445 122.820 -0.321 0.000 1.908 258 A HA -0.235 4.097 4.320 0.019 0.000 0.218 258 A C 2.169 179.907 177.584 0.256 0.000 1.181 258 A CA 1.924 53.896 52.037 -0.108 0.000 0.627 258 A CB -0.565 18.305 19.000 -0.216 0.000 0.818 258 A HN 0.357 nan 8.150 nan 0.000 0.445 259 M N 0.906 120.643 119.600 0.227 0.000 2.088 259 M HA -0.227 4.265 4.480 0.019 0.000 0.256 259 M C 1.852 178.277 176.300 0.207 0.000 1.071 259 M CA 2.637 58.100 55.300 0.271 0.000 1.097 259 M CB -0.427 32.225 32.600 0.086 0.000 1.315 259 M HN 0.516 nan 8.290 nan 0.000 0.406 260 K N -0.949 119.506 120.400 0.093 0.000 2.417 260 K HA 0.192 4.523 4.320 0.019 0.000 0.196 260 K C 0.574 177.218 176.600 0.073 0.000 1.023 260 K CA 0.192 56.498 56.287 0.032 0.000 1.122 260 K CB -0.122 32.362 32.500 -0.026 0.000 0.850 260 K HN 0.262 nan 8.250 nan 0.000 0.521 261 S N 1.530 117.332 115.700 0.170 0.000 2.624 261 S HA -0.005 4.477 4.470 0.019 0.000 0.263 261 S C 0.878 175.622 174.600 0.240 0.000 1.287 261 S CA -0.417 57.872 58.200 0.148 0.000 0.990 261 S CB 1.026 64.317 63.200 0.152 0.000 0.950 261 S HN 0.535 nan 8.310 nan 0.000 0.561 262 E N 1.203 121.490 120.200 0.145 0.000 2.474 262 E HA 0.429 4.790 4.350 0.019 0.000 0.194 262 E C 1.000 177.655 176.600 0.091 0.000 1.041 262 E CA 0.061 56.540 56.400 0.131 0.000 0.874 262 E CB -0.319 29.416 29.700 0.058 0.000 0.914 262 E HN 0.934 nan 8.360 nan 0.000 0.498 263 G N 0.511 109.337 108.800 0.044 0.000 2.512 263 G HA2 0.068 4.040 3.960 0.019 0.000 0.210 263 G HA3 0.068 4.040 3.960 0.019 0.000 0.210 263 G C 0.562 175.319 174.900 -0.238 0.000 1.295 263 G CA -0.241 44.747 45.100 -0.186 0.000 0.934 263 G HN 1.117 nan 8.290 nan 0.000 0.554 264 G N -1.721 106.695 108.800 -0.640 0.000 2.341 264 G HA2 0.419 4.391 3.960 0.019 0.000 0.278 264 G HA3 0.419 4.391 3.960 0.019 0.000 0.278 264 G C 0.059 174.608 174.900 -0.585 0.000 1.111 264 G CA 1.112 45.538 45.100 -1.122 0.000 0.982 264 G HN 2.400 nan 8.290 nan 0.000 0.502 265 F N -1.830 117.947 119.950 -0.289 0.000 2.693 265 F HA 0.781 5.307 4.527 -0.002 0.000 0.309 265 F C -0.574 175.430 175.800 0.339 0.000 1.129 265 F CA -2.448 55.646 58.000 0.157 0.000 0.948 265 F CB 0.811 39.943 39.000 0.221 0.000 1.315 265 F HN 0.028 nan 8.300 nan 0.000 0.447 266 I N 2.157 123.094 120.570 0.612 0.000 2.428 266 I HA 0.124 4.306 4.170 0.019 0.000 0.289 266 I C -1.013 175.535 176.117 0.719 0.000 1.019 266 I CA -0.401 61.218 61.300 0.531 0.000 1.351 266 I CB 1.109 39.367 38.000 0.430 0.000 1.412 266 I HN 0.794 nan 8.210 nan 0.000 0.513 267 W N 7.146 128.680 121.300 0.391 0.000 2.393 267 W HA 0.655 5.328 4.660 0.022 0.000 0.315 267 W C -0.739 175.927 176.519 0.245 0.000 1.009 267 W CA -1.914 55.654 57.345 0.372 0.000 1.313 267 W CB 1.325 30.995 29.460 0.351 0.000 1.269 267 W HN 0.572 nan 8.180 nan 0.000 0.420 268 A N 5.347 128.513 122.820 0.577 0.000 2.350 268 A HA 0.531 4.862 4.320 0.019 0.000 0.293 268 A C -0.384 177.417 177.584 0.361 0.000 1.231 268 A CA 0.010 52.270 52.037 0.372 0.000 0.883 268 A CB -0.260 18.821 19.000 0.134 0.000 1.133 268 A HN 0.548 nan 8.150 nan 0.000 0.533 269 C N 2.912 122.339 119.300 0.211 0.000 2.376 269 C HA 0.428 4.899 4.460 0.019 0.000 0.335 269 C C 0.882 175.927 174.990 0.093 0.000 1.229 269 C CA -0.817 58.224 59.018 0.038 0.000 1.867 269 C CB 1.050 28.608 27.740 -0.304 0.000 2.319 269 C HN 0.913 nan 8.230 nan 0.000 0.515 270 K N 1.777 122.184 120.400 0.012 0.000 2.336 270 K HA -0.027 4.305 4.320 0.019 0.000 0.262 270 K C 1.288 177.840 176.600 -0.080 0.000 0.992 270 K CA -0.031 56.210 56.287 -0.077 0.000 0.927 270 K CB 0.382 32.782 32.500 -0.167 0.000 0.956 270 K HN 0.593 nan 8.250 nan 0.000 0.495 271 N N 1.243 119.898 118.700 -0.074 0.000 2.037 271 N HA -0.260 4.492 4.740 0.019 0.000 0.196 271 N C 1.625 177.140 175.510 0.009 0.000 1.034 271 N CA 1.793 54.770 53.050 -0.121 0.000 0.861 271 N CB -0.247 38.187 38.487 -0.088 0.000 1.039 271 N HN 0.569 nan 8.380 nan 0.000 0.427 272 Y N 1.642 121.979 120.300 0.061 0.000 2.133 272 Y HA -0.112 4.450 4.550 0.021 0.000 0.287 272 Y C 2.020 177.913 175.900 -0.011 0.000 1.134 272 Y CA 1.727 59.902 58.100 0.124 0.000 1.133 272 Y CB -0.498 37.996 38.460 0.056 0.000 0.987 272 Y HN 0.062 nan 8.280 nan 0.000 0.502 273 D N -0.267 120.107 120.400 -0.044 0.000 2.123 273 D HA -0.186 4.466 4.640 0.019 0.000 0.196 273 D C 2.330 178.442 176.300 -0.314 0.000 0.992 273 D CA 1.564 55.456 54.000 -0.180 0.000 0.833 273 D CB -0.889 39.864 40.800 -0.078 0.000 0.954 273 D HN 0.557 nan 8.370 nan 0.000 0.455 274 G N 0.886 109.513 108.800 -0.287 0.000 2.446 274 G HA2 -0.332 3.640 3.960 0.019 0.000 0.217 274 G HA3 -0.332 3.640 3.960 0.019 0.000 0.217 274 G C 1.387 176.104 174.900 -0.304 0.000 1.168 274 G CA 1.319 46.217 45.100 -0.336 0.000 0.771 274 G HN 0.265 nan 8.290 nan 0.000 0.551 275 D N 0.161 120.397 120.400 -0.273 0.000 2.095 275 D HA -0.146 4.506 4.640 0.019 0.000 0.192 275 D C 2.676 178.827 176.300 -0.248 0.000 0.990 275 D CA 1.820 55.678 54.000 -0.237 0.000 0.836 275 D CB -0.551 40.148 40.800 -0.168 0.000 0.979 275 D HN 0.137 nan 8.370 nan 0.000 0.447 276 V N 0.376 120.082 119.914 -0.347 0.000 2.287 276 V HA -0.229 3.903 4.120 0.019 0.000 0.248 276 V C 2.529 178.500 176.094 -0.205 0.000 1.053 276 V CA 1.837 63.958 62.300 -0.299 0.000 1.027 276 V CB -0.716 30.854 31.823 -0.422 0.000 0.646 276 V HN 0.323 nan 8.190 nan 0.000 0.447 277 Q N 0.366 120.012 119.800 -0.257 0.000 2.230 277 Q HA -0.095 4.257 4.340 0.019 0.000 0.202 277 Q C 2.583 178.469 176.000 -0.190 0.000 0.963 277 Q CA 1.658 57.321 55.803 -0.233 0.000 0.866 277 Q CB -0.649 27.802 28.738 -0.478 0.000 0.931 277 Q HN 0.853 nan 8.270 nan 0.000 0.452 278 S N 1.107 116.679 115.700 -0.213 0.000 2.370 278 S HA -0.170 4.312 4.470 0.019 0.000 0.226 278 S C 1.338 175.917 174.600 -0.035 0.000 1.033 278 S CA 1.438 59.563 58.200 -0.124 0.000 1.011 278 S CB -0.223 62.896 63.200 -0.134 0.000 0.852 278 S HN 0.173 nan 8.310 nan 0.000 0.457 279 D N 1.221 121.597 120.400 -0.040 0.000 2.178 279 D HA 0.013 4.665 4.640 0.019 0.000 0.202 279 D C 2.117 178.444 176.300 0.045 0.000 0.974 279 D CA 1.168 55.171 54.000 0.006 0.000 0.841 279 D CB -0.609 40.184 40.800 -0.012 0.000 0.953 279 D HN 0.461 nan 8.370 nan 0.000 0.478 280 S N -0.512 115.216 115.700 0.047 0.000 2.355 280 S HA -0.097 4.385 4.470 0.019 0.000 0.222 280 S C 2.056 176.788 174.600 0.220 0.000 1.031 280 S CA 0.726 58.990 58.200 0.108 0.000 0.993 280 S CB -0.180 63.086 63.200 0.109 0.000 0.859 280 S HN 0.024 nan 8.310 nan 0.000 0.453 281 V N 2.215 122.267 119.914 0.231 0.000 2.270 281 V HA -0.116 4.016 4.120 0.019 0.000 0.245 281 V C 2.828 179.172 176.094 0.417 0.000 1.043 281 V CA 1.730 64.233 62.300 0.338 0.000 1.014 281 V CB -1.425 30.479 31.823 0.135 0.000 0.645 281 V HN 0.584 nan 8.190 nan 0.000 0.447 282 A N -0.330 122.636 122.820 0.242 0.000 1.903 282 A HA -0.388 3.944 4.320 0.019 0.000 0.219 282 A C 2.185 179.892 177.584 0.206 0.000 1.191 282 A CA 2.729 54.886 52.037 0.200 0.000 0.638 282 A CB -0.694 18.365 19.000 0.099 0.000 0.823 282 A HN 0.564 nan 8.150 nan 0.000 0.451 283 Q N -0.412 119.481 119.800 0.156 0.000 2.119 283 Q HA 0.003 4.354 4.340 0.019 0.000 0.201 283 Q C 1.978 178.044 176.000 0.110 0.000 0.972 283 Q CA 2.034 57.899 55.803 0.102 0.000 0.847 283 Q CB -1.013 27.759 28.738 0.056 0.000 0.903 283 Q HN 0.524 nan 8.270 nan 0.000 0.433 284 G N -0.986 107.918 108.800 0.174 0.000 2.440 284 G HA2 -0.283 3.688 3.960 0.019 0.000 0.218 284 G HA3 -0.283 3.688 3.960 0.019 0.000 0.218 284 G C 0.952 175.871 174.900 0.031 0.000 1.154 284 G CA 0.940 46.056 45.100 0.027 0.000 0.767 284 G HN 0.485 nan 8.290 nan 0.000 0.552 285 Y N 0.389 120.844 120.300 0.259 0.000 2.561 285 Y HA 0.257 4.811 4.550 0.006 0.000 0.291 285 Y C 2.286 178.232 175.900 0.078 0.000 1.141 285 Y CA 0.674 58.896 58.100 0.204 0.000 1.303 285 Y CB 0.592 39.175 38.460 0.204 0.000 1.015 285 Y HN 0.371 nan 8.280 nan 0.000 0.547 286 G N -1.685 107.221 108.800 0.177 0.000 3.134 286 G HA2 -0.136 3.836 3.960 0.019 0.000 0.195 286 G HA3 -0.136 3.836 3.960 0.019 0.000 0.195 286 G C -0.043 174.883 174.900 0.043 0.000 1.054 286 G CA 0.023 45.170 45.100 0.078 0.000 0.828 286 G HN 0.166 nan 8.290 nan 0.000 0.462 287 S N -0.705 115.028 115.700 0.056 0.000 2.543 287 S HA 0.540 5.022 4.470 0.019 0.000 0.273 287 S C 0.860 175.474 174.600 0.024 0.000 1.152 287 S CA -0.424 57.784 58.200 0.014 0.000 0.910 287 S CB 1.067 64.251 63.200 -0.027 0.000 1.105 287 S HN 0.460 nan 8.310 nan 0.000 0.465 288 L N 3.205 124.434 121.223 0.011 0.000 2.353 288 L HA 0.063 4.415 4.340 0.019 0.000 0.220 288 L C 2.189 179.089 176.870 0.050 0.000 1.133 288 L CA 1.470 56.330 54.840 0.033 0.000 0.798 288 L CB -0.299 41.770 42.059 0.016 0.000 0.922 288 L HN 0.828 nan 8.230 nan 0.000 0.445 289 G N -1.488 107.300 108.800 -0.019 0.000 3.088 289 G HA2 0.082 4.053 3.960 0.019 0.000 0.217 289 G HA3 0.082 4.053 3.960 0.019 0.000 0.217 289 G C 0.859 175.769 174.900 0.017 0.000 1.159 289 G CA -0.232 44.863 45.100 -0.009 0.000 0.760 289 G HN 0.058 nan 8.290 nan 0.000 0.550 290 M N 1.239 120.827 119.600 -0.020 0.000 3.157 290 M HA 0.537 5.028 4.480 0.019 0.000 0.213 290 M C -0.476 175.764 176.300 -0.100 0.000 1.177 290 M CA -0.056 55.189 55.300 -0.091 0.000 1.109 290 M CB 0.051 32.605 32.600 -0.077 0.000 1.262 290 M HN 0.210 nan 8.290 nan 0.000 0.570 291 M N 1.152 120.697 119.600 -0.091 0.000 2.414 291 M HA 0.469 4.960 4.480 0.019 0.000 0.287 291 M C -0.924 175.340 176.300 -0.060 0.000 1.181 291 M CA -0.226 55.030 55.300 -0.074 0.000 0.933 291 M CB 2.415 35.012 32.600 -0.006 0.000 1.732 291 M HN 0.406 nan 8.290 nan 0.000 0.486 292 T N 0.239 114.766 114.554 -0.044 0.000 2.927 292 T HA 0.754 5.115 4.350 0.019 0.000 0.281 292 T C -0.399 174.323 174.700 0.036 0.000 0.998 292 T CA -0.719 61.403 62.100 0.036 0.000 1.019 292 T CB 1.603 70.530 68.868 0.098 0.000 1.061 292 T HN 0.671 nan 8.240 nan 0.000 0.518 293 S N 0.709 116.439 115.700 0.050 0.000 2.614 293 S HA 0.509 4.990 4.470 0.019 0.000 0.259 293 S C -1.490 173.132 174.600 0.036 0.000 1.118 293 S CA -0.718 57.499 58.200 0.028 0.000 1.065 293 S CB 0.498 63.683 63.200 -0.024 0.000 1.121 293 S HN 0.745 nan 8.310 nan 0.000 0.458 294 V N 5.289 125.245 119.914 0.070 0.000 2.487 294 V HA 0.554 4.685 4.120 0.019 0.000 0.298 294 V C -0.367 175.766 176.094 0.066 0.000 1.028 294 V CA -0.868 61.470 62.300 0.064 0.000 0.860 294 V CB 1.594 33.468 31.823 0.086 0.000 0.991 294 V HN 0.819 nan 8.190 nan 0.000 0.427 295 L N 6.951 128.179 121.223 0.009 0.000 2.283 295 L HA 0.516 4.868 4.340 0.019 0.000 0.287 295 L C -0.376 176.505 176.870 0.019 0.000 1.073 295 L CA 0.538 55.376 54.840 -0.004 0.000 0.822 295 L CB 0.207 42.242 42.059 -0.041 0.000 1.186 295 L HN 0.528 nan 8.230 nan 0.000 0.436 296 I N 5.599 126.223 120.570 0.090 0.000 2.307 296 I HA 0.215 4.396 4.170 0.019 0.000 0.289 296 I C -0.149 176.021 176.117 0.089 0.000 1.021 296 I CA -0.451 60.911 61.300 0.104 0.000 1.224 296 I CB 0.816 38.967 38.000 0.252 0.000 1.376 296 I HN 0.631 nan 8.210 nan 0.000 0.470 297 C N 7.927 127.250 119.300 0.039 0.000 2.604 297 C HA 0.163 4.635 4.460 0.019 0.000 0.396 297 C C -0.591 174.437 174.990 0.063 0.000 1.282 297 C CA -0.715 58.328 59.018 0.041 0.000 2.292 297 C CB 0.322 28.072 27.740 0.016 0.000 2.633 297 C HN 0.590 nan 8.230 nan 0.000 0.620 298 P HA -0.094 nan 4.420 nan 0.000 0.222 298 P C 0.721 178.050 177.300 0.048 0.000 1.147 298 P CA 1.277 64.417 63.100 0.066 0.000 0.790 298 P CB -0.141 31.588 31.700 0.048 0.000 0.780 299 D N -1.221 119.201 120.400 0.036 0.000 2.378 299 D HA 0.032 4.684 4.640 0.019 0.000 0.227 299 D C 1.385 177.709 176.300 0.041 0.000 1.012 299 D CA 0.618 54.635 54.000 0.029 0.000 0.905 299 D CB -1.385 39.429 40.800 0.022 0.000 0.895 299 D HN 0.156 nan 8.370 nan 0.000 0.532 300 G N -0.804 108.029 108.800 0.055 0.000 2.258 300 G HA2 -0.385 3.586 3.960 0.019 0.000 0.274 300 G HA3 -0.385 3.586 3.960 0.019 0.000 0.274 300 G C 0.916 175.873 174.900 0.097 0.000 1.021 300 G CA 0.801 45.943 45.100 0.070 0.000 0.798 300 G HN 0.536 nan 8.290 nan 0.000 0.507 301 K N -1.894 118.568 120.400 0.103 0.000 2.711 301 K HA 0.297 4.629 4.320 0.019 0.000 0.197 301 K C 1.136 177.871 176.600 0.224 0.000 1.535 301 K CA 1.370 57.755 56.287 0.164 0.000 1.170 301 K CB 0.115 32.674 32.500 0.098 0.000 1.596 301 K HN 0.553 nan 8.250 nan 0.000 0.584 302 T N 1.356 115.963 114.554 0.089 0.000 2.875 302 T HA 0.636 4.998 4.350 0.019 0.000 0.284 302 T C -0.350 174.307 174.700 -0.072 0.000 0.995 302 T CA -0.026 62.099 62.100 0.041 0.000 1.060 302 T CB 1.392 70.274 68.868 0.023 0.000 0.967 302 T HN 0.408 nan 8.240 nan 0.000 0.476 303 V N -0.021 119.825 119.914 -0.112 0.000 3.120 303 V HA 0.800 4.932 4.120 0.019 0.000 0.303 303 V C -1.630 174.417 176.094 -0.078 0.000 1.238 303 V CA -0.924 61.279 62.300 -0.162 0.000 1.008 303 V CB 2.390 33.976 31.823 -0.395 0.000 1.064 303 V HN 0.936 nan 8.190 nan 0.000 0.434 304 E N 2.549 122.712 120.200 -0.061 0.000 2.260 304 E HA 0.752 5.114 4.350 0.019 0.000 0.266 304 E C -0.819 175.758 176.600 -0.039 0.000 0.887 304 E CA -0.514 55.857 56.400 -0.048 0.000 0.777 304 E CB 2.074 31.742 29.700 -0.053 0.000 1.205 304 E HN 1.383 nan 8.360 nan 0.000 0.414 305 A N 3.931 126.733 122.820 -0.030 0.000 2.306 305 A HA 0.714 5.045 4.320 0.019 0.000 0.330 305 A C -0.267 177.312 177.584 -0.008 0.000 1.146 305 A CA -0.313 51.721 52.037 -0.005 0.000 0.827 305 A CB 0.977 19.987 19.000 0.018 0.000 1.178 305 A HN 0.825 nan 8.150 nan 0.000 0.490 306 E N -0.586 119.618 120.200 0.006 0.000 2.368 306 E HA 0.648 5.010 4.350 0.019 0.000 0.257 306 E C 0.169 176.757 176.600 -0.019 0.000 1.022 306 E CA -0.268 56.120 56.400 -0.020 0.000 0.886 306 E CB 0.863 30.516 29.700 -0.078 0.000 1.740 306 E HN 0.618 nan 8.360 nan 0.000 0.456 307 A N 0.115 122.865 122.820 -0.117 0.000 2.081 307 A HA 0.467 4.798 4.320 0.019 0.000 0.214 307 A C 1.851 179.200 177.584 -0.391 0.000 1.158 307 A CA 1.730 53.592 52.037 -0.292 0.000 0.724 307 A CB -0.875 17.853 19.000 -0.454 0.000 0.826 307 A HN 1.461 nan 8.150 nan 0.000 0.463 308 A N -0.566 122.120 122.820 -0.222 0.000 2.068 308 A HA -0.360 3.971 4.320 0.019 0.000 0.231 308 A C 0.941 178.464 177.584 -0.102 0.000 0.430 308 A CA 2.633 54.586 52.037 -0.139 0.000 1.105 308 A CB -2.544 16.413 19.000 -0.072 0.000 1.437 308 A HN 1.477 nan 8.150 nan 0.000 0.706 309 H N -1.638 117.430 119.070 -0.003 0.000 2.294 309 H HA 0.662 5.229 4.556 0.018 0.000 0.318 309 H C 1.170 176.496 175.328 -0.003 0.000 1.644 309 H CA 0.166 56.213 56.048 -0.002 0.000 1.466 309 H CB -0.403 29.365 29.762 0.010 0.000 1.735 309 H HN 0.817 nan 8.280 nan 0.000 0.676 310 G N -1.790 107.185 108.800 0.291 0.000 2.849 310 G HA2 0.305 4.277 3.960 0.019 0.000 0.174 310 G HA3 0.305 4.277 3.960 0.019 0.000 0.174 310 G C 0.482 175.518 174.900 0.226 0.000 1.370 310 G CA -0.164 45.037 45.100 0.167 0.000 1.040 310 G HN 0.923 nan 8.290 nan 0.000 0.582 311 T N -2.918 111.704 114.554 0.113 0.000 3.054 311 T HA 0.254 4.615 4.350 0.019 0.000 0.255 311 T C 0.685 175.427 174.700 0.069 0.000 1.035 311 T CA 0.693 62.835 62.100 0.070 0.000 0.941 311 T CB 0.126 68.992 68.868 -0.004 0.000 1.026 311 T HN 1.295 nan 8.240 nan 0.000 0.533 312 V N 1.459 121.419 119.914 0.077 0.000 5.658 312 V HA -0.301 3.831 4.120 0.019 0.000 0.312 312 V C 1.780 177.943 176.094 0.116 0.000 0.480 312 V CA 1.005 63.347 62.300 0.071 0.000 0.684 312 V CB -3.528 28.364 31.823 0.114 0.000 0.426 312 V HN 0.674 nan 8.190 nan 0.000 1.241 313 T N -0.506 114.116 114.554 0.113 0.000 2.684 313 T HA -0.374 3.988 4.350 0.019 0.000 0.267 313 T C 1.873 176.677 174.700 0.174 0.000 1.032 313 T CA 2.392 64.602 62.100 0.184 0.000 1.155 313 T CB -0.239 68.712 68.868 0.139 0.000 0.857 313 T HN 0.805 nan 8.240 nan 0.000 0.457 314 R N 0.237 120.764 120.500 0.046 0.000 2.096 314 R HA -0.177 4.174 4.340 0.019 0.000 0.240 314 R C 2.218 178.539 176.300 0.035 0.000 1.139 314 R CA 2.053 58.142 56.100 -0.019 0.000 0.952 314 R CB -0.433 29.773 30.300 -0.156 0.000 0.854 314 R HN 0.629 nan 8.270 nan 0.000 0.436 315 H N -1.786 117.346 119.070 0.104 0.000 2.428 315 H HA -0.137 4.430 4.556 0.019 0.000 0.296 315 H C 1.715 177.168 175.328 0.209 0.000 1.062 315 H CA 1.292 57.408 56.048 0.114 0.000 1.350 315 H CB -0.052 29.746 29.762 0.060 0.000 1.403 315 H HN 0.254 nan 8.280 nan 0.000 0.533 316 Y N 1.845 122.272 120.300 0.212 0.000 2.128 316 Y HA -0.241 4.321 4.550 0.019 0.000 0.284 316 Y C 2.128 178.186 175.900 0.264 0.000 1.154 316 Y CA 1.249 59.486 58.100 0.229 0.000 1.149 316 Y CB -0.026 38.543 38.460 0.181 0.000 0.976 316 Y HN -0.022 nan 8.280 nan 0.000 0.505 317 R N -0.063 120.517 120.500 0.134 0.000 2.105 317 R HA -0.188 4.164 4.340 0.019 0.000 0.239 317 R C 2.281 178.596 176.300 0.025 0.000 1.135 317 R CA 1.848 57.963 56.100 0.025 0.000 0.967 317 R CB -1.062 29.273 30.300 0.059 0.000 0.861 317 R HN 0.495 nan 8.270 nan 0.000 0.442 318 M N -1.047 118.615 119.600 0.103 0.000 2.132 318 M HA -0.159 4.332 4.480 0.019 0.000 0.263 318 M C 2.139 178.512 176.300 0.122 0.000 1.065 318 M CA 1.533 56.903 55.300 0.115 0.000 1.122 318 M CB -0.517 32.188 32.600 0.175 0.000 1.365 318 M HN 0.049 nan 8.290 nan 0.000 0.411 319 Y N 1.288 121.599 120.300 0.019 0.000 2.200 319 Y HA -0.196 4.366 4.550 0.020 0.000 0.290 319 Y C 2.356 178.212 175.900 -0.073 0.000 1.137 319 Y CA 1.678 59.792 58.100 0.023 0.000 1.163 319 Y CB -0.331 38.184 38.460 0.092 0.000 0.988 319 Y HN 0.210 nan 8.280 nan 0.000 0.518 320 Q N 0.326 119.979 119.800 -0.246 0.000 2.084 320 Q HA -0.193 4.159 4.340 0.019 0.000 0.202 320 Q C 1.786 177.663 176.000 -0.204 0.000 0.978 320 Q CA 1.821 57.429 55.803 -0.325 0.000 0.844 320 Q CB -0.116 28.435 28.738 -0.313 0.000 0.898 320 Q HN 0.431 nan 8.270 nan 0.000 0.426 321 K N -0.377 119.953 120.400 -0.117 0.000 2.551 321 K HA 0.044 4.376 4.320 0.019 0.000 0.192 321 K C 0.397 176.957 176.600 -0.067 0.000 1.027 321 K CA 0.378 56.624 56.287 -0.069 0.000 1.059 321 K CB 0.166 32.650 32.500 -0.026 0.000 0.831 321 K HN 0.335 nan 8.250 nan 0.000 0.508 322 G N 1.613 110.345 108.800 -0.113 0.000 2.350 322 G HA2 -0.257 3.715 3.960 0.019 0.000 0.298 322 G HA3 -0.257 3.715 3.960 0.019 0.000 0.298 322 G C -0.513 174.385 174.900 -0.003 0.000 1.037 322 G CA 0.105 45.151 45.100 -0.090 0.000 1.074 322 G HN 0.200 nan 8.290 nan 0.000 0.511 323 Q N -1.124 118.705 119.800 0.048 0.000 2.377 323 Q HA 0.573 4.925 4.340 0.019 0.000 0.271 323 Q C 0.265 176.354 176.000 0.148 0.000 1.077 323 Q CA -0.501 55.353 55.803 0.086 0.000 0.820 323 Q CB 1.971 30.755 28.738 0.077 0.000 1.347 323 Q HN 0.769 nan 8.270 nan 0.000 0.444 324 E N 1.082 121.372 120.200 0.149 0.000 2.529 324 E HA 0.073 4.435 4.350 0.019 0.000 0.259 324 E C 0.220 176.916 176.600 0.161 0.000 0.966 324 E CA 0.554 57.065 56.400 0.184 0.000 0.937 324 E CB 0.538 30.334 29.700 0.160 0.000 0.923 324 E HN 0.719 nan 8.360 nan 0.000 0.468 325 T N 0.869 115.503 114.554 0.133 0.000 2.889 325 T HA 0.578 4.939 4.350 0.019 0.000 0.278 325 T C -0.195 174.413 174.700 -0.153 0.000 0.995 325 T CA -0.787 61.286 62.100 -0.044 0.000 0.966 325 T CB 1.567 70.375 68.868 -0.100 0.000 1.237 325 T HN 0.275 nan 8.240 nan 0.000 0.591 326 S N 0.095 115.557 115.700 -0.398 0.000 2.325 326 S HA 0.463 4.945 4.470 0.019 0.000 0.228 326 S C -1.413 172.891 174.600 -0.494 0.000 0.942 326 S CA -0.590 57.408 58.200 -0.337 0.000 1.070 326 S CB 0.275 63.339 63.200 -0.226 0.000 1.232 326 S HN 0.907 nan 8.310 nan 0.000 0.405 327 T N 4.091 118.399 114.554 -0.411 0.000 2.840 327 T HA 0.372 4.733 4.350 0.019 0.000 0.287 327 T C -0.347 174.231 174.700 -0.204 0.000 0.991 327 T CA -0.647 61.257 62.100 -0.327 0.000 0.964 327 T CB 1.083 69.783 68.868 -0.281 0.000 0.954 327 T HN 0.540 nan 8.240 nan 0.000 0.438 328 N N 4.825 123.414 118.700 -0.185 0.000 2.416 328 N HA 0.108 4.859 4.740 0.019 0.000 0.265 328 N C -1.325 174.171 175.510 -0.023 0.000 1.195 328 N CA -1.879 51.074 53.050 -0.162 0.000 0.943 328 N CB 1.158 39.540 38.487 -0.176 0.000 1.115 328 N HN 0.281 nan 8.380 nan 0.000 0.481 329 P HA 0.032 nan 4.420 nan 0.000 0.240 329 P C 1.552 178.999 177.300 0.246 0.000 1.190 329 P CA 0.408 63.623 63.100 0.192 0.000 0.781 329 P CB 0.573 32.416 31.700 0.240 0.000 0.931 330 I N 0.631 121.332 120.570 0.218 0.000 2.226 330 I HA -0.246 3.936 4.170 0.019 0.000 0.245 330 I C 2.532 178.791 176.117 0.236 0.000 1.100 330 I CA 1.443 62.888 61.300 0.241 0.000 1.374 330 I CB -0.690 37.391 38.000 0.135 0.000 1.057 330 I HN -0.069 nan 8.210 nan 0.000 0.413 331 A N 0.119 123.050 122.820 0.185 0.000 1.908 331 A HA -0.223 4.108 4.320 0.019 0.000 0.218 331 A C 2.460 180.220 177.584 0.294 0.000 1.181 331 A CA 2.387 54.546 52.037 0.203 0.000 0.627 331 A CB -0.718 18.454 19.000 0.287 0.000 0.818 331 A HN 0.439 nan 8.150 nan 0.000 0.445 332 S N -0.188 115.727 115.700 0.359 0.000 2.387 332 S HA -0.048 4.434 4.470 0.019 0.000 0.226 332 S C 1.767 176.620 174.600 0.422 0.000 1.026 332 S CA 1.304 59.763 58.200 0.431 0.000 0.972 332 S CB -0.468 63.023 63.200 0.485 0.000 0.814 332 S HN 0.550 nan 8.310 nan 0.000 0.477 333 I N 0.437 121.224 120.570 0.361 0.000 2.226 333 I HA -0.159 4.023 4.170 0.019 0.000 0.245 333 I C 1.807 178.122 176.117 0.329 0.000 1.100 333 I CA 1.280 62.757 61.300 0.295 0.000 1.374 333 I CB -0.334 37.812 38.000 0.242 0.000 1.057 333 I HN 0.174 nan 8.210 nan 0.000 0.413 334 F N 0.886 120.919 119.950 0.139 0.000 2.407 334 F HA -0.048 4.490 4.527 0.019 0.000 0.299 334 F C 2.490 178.354 175.800 0.105 0.000 1.097 334 F CA 0.845 58.904 58.000 0.098 0.000 1.422 334 F CB -0.736 38.307 39.000 0.071 0.000 1.067 334 F HN -0.017 nan 8.300 nan 0.000 0.539 335 A N -0.908 122.094 122.820 0.304 0.000 1.933 335 A HA -0.201 4.131 4.320 0.019 0.000 0.218 335 A C 1.982 179.596 177.584 0.050 0.000 1.175 335 A CA 1.421 53.559 52.037 0.168 0.000 0.628 335 A CB -1.287 17.840 19.000 0.211 0.000 0.814 335 A HN 0.504 nan 8.150 nan 0.000 0.444 336 W N 1.012 122.328 121.300 0.026 0.000 2.381 336 W HA -0.155 4.516 4.660 0.018 0.000 0.301 336 W C 2.999 179.499 176.519 -0.032 0.000 1.205 336 W CA 2.057 59.380 57.345 -0.037 0.000 1.285 336 W CB -0.391 28.990 29.460 -0.132 0.000 1.133 336 W HN 0.468 nan 8.180 nan 0.000 0.521 337 S N 0.102 115.864 115.700 0.102 0.000 2.355 337 S HA -0.121 4.360 4.470 0.019 0.000 0.222 337 S C 1.927 176.514 174.600 -0.021 0.000 1.031 337 S CA 0.734 58.894 58.200 -0.067 0.000 0.993 337 S CB -0.582 62.401 63.200 -0.363 0.000 0.859 337 S HN 0.090 nan 8.310 nan 0.000 0.453 338 R N 1.696 122.200 120.500 0.006 0.000 2.105 338 R HA 0.016 4.367 4.340 0.019 0.000 0.239 338 R C 2.605 178.947 176.300 0.071 0.000 1.135 338 R CA 1.451 57.579 56.100 0.047 0.000 0.967 338 R CB -1.733 28.616 30.300 0.082 0.000 0.861 338 R HN 0.606 nan 8.270 nan 0.000 0.442 339 G N 1.189 110.024 108.800 0.059 0.000 2.453 339 G HA2 -0.221 3.751 3.960 0.019 0.000 0.215 339 G HA3 -0.221 3.751 3.960 0.019 0.000 0.215 339 G C 1.658 176.623 174.900 0.109 0.000 1.201 339 G CA 0.565 45.697 45.100 0.054 0.000 0.784 339 G HN 0.207 nan 8.290 nan 0.000 0.545 340 L N 0.957 122.261 121.223 0.136 0.000 2.012 340 L HA -0.132 4.220 4.340 0.019 0.000 0.210 340 L C 3.469 180.414 176.870 0.125 0.000 1.073 340 L CA 1.236 56.173 54.840 0.162 0.000 0.748 340 L CB -0.600 41.608 42.059 0.248 0.000 0.891 340 L HN 0.309 nan 8.230 nan 0.000 0.431 341 A N -0.496 122.382 122.820 0.097 0.000 1.927 341 A HA -0.345 3.987 4.320 0.019 0.000 0.220 341 A C 2.131 179.769 177.584 0.089 0.000 1.185 341 A CA 2.387 54.467 52.037 0.072 0.000 0.639 341 A CB -0.960 18.064 19.000 0.040 0.000 0.820 341 A HN 0.565 nan 8.150 nan 0.000 0.451 342 H N -0.738 118.353 119.070 0.035 0.000 2.357 342 H HA -0.078 4.489 4.556 0.019 0.000 0.301 342 H C 2.189 177.542 175.328 0.042 0.000 1.082 342 H CA 1.904 57.972 56.048 0.034 0.000 1.342 342 H CB -0.083 29.698 29.762 0.032 0.000 1.389 342 H HN 0.425 nan 8.280 nan 0.000 0.511 343 R N 0.789 121.322 120.500 0.056 0.000 2.112 343 R HA -0.173 4.178 4.340 0.019 0.000 0.242 343 R C 2.382 178.664 176.300 -0.031 0.000 1.137 343 R CA 1.994 58.105 56.100 0.018 0.000 0.944 343 R CB -1.140 29.206 30.300 0.077 0.000 0.857 343 R HN 0.390 nan 8.270 nan 0.000 0.435 344 A N 0.798 123.620 122.820 0.004 0.000 1.908 344 A HA -0.234 4.098 4.320 0.019 0.000 0.218 344 A C 2.194 179.755 177.584 -0.039 0.000 1.181 344 A CA 1.927 53.967 52.037 0.005 0.000 0.627 344 A CB -0.736 18.291 19.000 0.044 0.000 0.818 344 A HN 0.488 nan 8.150 nan 0.000 0.445 345 K N -0.448 119.897 120.400 -0.093 0.000 2.147 345 K HA -0.064 4.268 4.320 0.019 0.000 0.205 345 K C 1.856 178.370 176.600 -0.143 0.000 1.049 345 K CA 1.288 57.505 56.287 -0.118 0.000 0.936 345 K CB -0.251 32.156 32.500 -0.154 0.000 0.722 345 K HN 0.522 nan 8.250 nan 0.000 0.446 346 L N 0.653 121.755 121.223 -0.202 0.000 2.109 346 L HA -0.122 4.230 4.340 0.019 0.000 0.207 346 L C 1.066 177.902 176.870 -0.057 0.000 1.086 346 L CA 0.961 55.718 54.840 -0.137 0.000 0.760 346 L CB -0.066 41.906 42.059 -0.146 0.000 0.910 346 L HN 0.097 nan 8.230 nan 0.000 0.437 347 D N -0.369 120.008 120.400 -0.039 0.000 2.336 347 D HA 0.007 4.659 4.640 0.019 0.000 0.228 347 D C 0.276 176.573 176.300 -0.005 0.000 1.120 347 D CA 0.043 54.038 54.000 -0.009 0.000 0.839 347 D CB -0.073 40.731 40.800 0.007 0.000 0.932 347 D HN 0.106 nan 8.370 nan 0.000 0.509 348 N N 0.938 119.630 118.700 -0.013 0.000 2.653 348 N HA -0.242 4.509 4.740 0.019 0.000 0.248 348 N C -0.030 175.486 175.510 0.009 0.000 1.154 348 N CA 0.541 53.589 53.050 -0.004 0.000 0.780 348 N CB -1.754 36.732 38.487 -0.002 0.000 1.155 348 N HN 0.243 nan 8.380 nan 0.000 0.570 349 N N 1.243 119.952 118.700 0.015 0.000 2.498 349 N HA 0.060 4.812 4.740 0.019 0.000 0.277 349 N C 0.847 176.386 175.510 0.049 0.000 1.208 349 N CA 0.702 53.770 53.050 0.030 0.000 1.029 349 N CB 0.118 38.625 38.487 0.034 0.000 1.403 349 N HN 0.274 nan 8.380 nan 0.000 0.500 350 T N 0.831 115.411 114.554 0.043 0.000 2.699 350 T HA -0.188 4.173 4.350 0.019 0.000 0.268 350 T C 1.332 176.096 174.700 0.107 0.000 1.036 350 T CA 1.148 63.283 62.100 0.059 0.000 1.147 350 T CB -0.144 68.741 68.868 0.028 0.000 0.862 350 T HN 0.510 nan 8.240 nan 0.000 0.446 351 E N 0.446 120.703 120.200 0.095 0.000 2.160 351 E HA -0.100 4.261 4.350 0.019 0.000 0.195 351 E C 2.058 178.801 176.600 0.239 0.000 0.991 351 E CA 0.917 57.411 56.400 0.156 0.000 0.810 351 E CB -0.223 29.535 29.700 0.097 0.000 0.742 351 E HN 0.319 nan 8.360 nan 0.000 0.466 352 L N 0.451 121.773 121.223 0.165 0.000 2.162 352 L HA -0.057 4.295 4.340 0.019 0.000 0.205 352 L C 2.162 179.145 176.870 0.188 0.000 1.086 352 L CA 1.298 56.247 54.840 0.181 0.000 0.778 352 L CB -0.176 41.952 42.059 0.115 0.000 0.928 352 L HN -0.097 nan 8.230 nan 0.000 0.446 353 S N -0.116 115.670 115.700 0.142 0.000 2.365 353 S HA -0.268 4.214 4.470 0.019 0.000 0.225 353 S C 1.843 176.513 174.600 0.116 0.000 1.039 353 S CA 1.845 60.108 58.200 0.105 0.000 1.033 353 S CB -0.921 62.331 63.200 0.086 0.000 0.887 353 S HN 0.530 nan 8.310 nan 0.000 0.447 354 F N 2.095 122.067 119.950 0.037 0.000 2.065 354 F HA -0.181 4.358 4.527 0.019 0.000 0.298 354 F C 1.948 177.761 175.800 0.022 0.000 1.112 354 F CA 1.420 59.434 58.000 0.022 0.000 1.212 354 F CB -0.753 38.266 39.000 0.032 0.000 0.975 354 F HN 0.211 nan 8.300 nan 0.000 0.476 355 F N 0.958 120.765 119.950 -0.239 0.000 2.134 355 F HA -0.092 4.448 4.527 0.021 0.000 0.299 355 F C 2.278 177.886 175.800 -0.321 0.000 1.097 355 F CA 1.625 59.405 58.000 -0.367 0.000 1.264 355 F CB -1.044 37.879 39.000 -0.129 0.000 1.001 355 F HN 0.042 nan 8.300 nan 0.000 0.479 356 A N 0.351 123.014 122.820 -0.261 0.000 1.883 356 A HA -0.256 4.075 4.320 0.019 0.000 0.217 356 A C 2.313 179.647 177.584 -0.417 0.000 1.186 356 A CA 2.022 53.870 52.037 -0.316 0.000 0.624 356 A CB -0.923 18.025 19.000 -0.086 0.000 0.822 356 A HN 0.497 nan 8.150 nan 0.000 0.444 357 K N -0.394 119.807 120.400 -0.330 0.000 2.026 357 K HA -0.066 4.265 4.320 0.019 0.000 0.208 357 K C 2.166 178.526 176.600 -0.401 0.000 1.048 357 K CA 1.315 57.425 56.287 -0.295 0.000 0.929 357 K CB -0.383 32.014 32.500 -0.172 0.000 0.713 357 K HN 0.338 nan 8.250 nan 0.000 0.439 358 A N 1.363 123.832 122.820 -0.584 0.000 1.908 358 A HA -0.179 4.153 4.320 0.019 0.000 0.218 358 A C 2.091 179.348 177.584 -0.544 0.000 1.181 358 A CA 1.644 53.315 52.037 -0.610 0.000 0.627 358 A CB -0.749 17.703 19.000 -0.914 0.000 0.818 358 A HN 0.434 nan 8.150 nan 0.000 0.445 359 L N 0.188 120.981 121.223 -0.716 0.000 2.012 359 L HA -0.190 4.161 4.340 0.019 0.000 0.210 359 L C 2.235 178.838 176.870 -0.446 0.000 1.073 359 L CA 2.603 57.064 54.840 -0.631 0.000 0.748 359 L CB -0.718 40.844 42.059 -0.830 0.000 0.891 359 L HN 0.542 nan 8.230 nan 0.000 0.431 360 E N -0.478 119.409 120.200 -0.521 0.000 2.051 360 E HA -0.236 4.125 4.350 0.019 0.000 0.192 360 E C 1.847 178.371 176.600 -0.126 0.000 0.991 360 E CA 1.414 57.508 56.400 -0.510 0.000 0.799 360 E CB -0.337 28.980 29.700 -0.638 0.000 0.748 360 E HN 0.574 nan 8.360 nan 0.000 0.449 361 D N 0.612 120.924 120.400 -0.147 0.000 2.133 361 D HA -0.146 4.505 4.640 0.019 0.000 0.195 361 D C 2.098 178.373 176.300 -0.042 0.000 0.997 361 D CA 0.848 54.810 54.000 -0.064 0.000 0.840 361 D CB -0.349 40.396 40.800 -0.091 0.000 0.947 361 D HN 0.026 nan 8.370 nan 0.000 0.452 362 V N 0.629 120.481 119.914 -0.103 0.000 2.407 362 V HA -0.268 3.864 4.120 0.019 0.000 0.248 362 V C 2.666 178.752 176.094 -0.013 0.000 1.055 362 V CA 1.261 63.512 62.300 -0.082 0.000 1.049 362 V CB -0.517 31.215 31.823 -0.153 0.000 0.662 362 V HN 0.302 nan 8.190 nan 0.000 0.455 363 C N -0.033 119.293 119.300 0.043 0.000 2.432 363 C HA -0.117 4.355 4.460 0.019 0.000 0.277 363 C C 2.608 177.710 174.990 0.187 0.000 1.249 363 C CA 0.438 59.551 59.018 0.159 0.000 1.725 363 C CB -0.941 26.994 27.740 0.326 0.000 2.028 363 C HN 0.479 nan 8.230 nan 0.000 0.477 364 I N 1.457 122.129 120.570 0.170 0.000 2.163 364 I HA -0.200 3.981 4.170 0.019 0.000 0.243 364 I C 2.422 178.608 176.117 0.115 0.000 1.085 364 I CA 1.820 63.202 61.300 0.137 0.000 1.347 364 I CB -1.706 36.363 38.000 0.116 0.000 1.044 364 I HN 0.517 nan 8.210 nan 0.000 0.408 365 E N 0.543 120.797 120.200 0.089 0.000 2.077 365 E HA -0.156 4.205 4.350 0.019 0.000 0.193 365 E C 2.136 178.809 176.600 0.122 0.000 0.989 365 E CA 1.853 58.301 56.400 0.081 0.000 0.800 365 E CB -0.151 29.577 29.700 0.047 0.000 0.746 365 E HN 0.480 nan 8.360 nan 0.000 0.452 366 T N 1.282 115.916 114.554 0.133 0.000 2.746 366 T HA -0.116 4.246 4.350 0.019 0.000 0.267 366 T C 1.966 176.855 174.700 0.315 0.000 1.039 366 T CA 0.903 63.130 62.100 0.211 0.000 1.142 366 T CB -0.128 68.795 68.868 0.092 0.000 0.866 366 T HN 0.119 nan 8.240 nan 0.000 0.444 367 I N 0.769 121.504 120.570 0.274 0.000 2.286 367 I HA -0.088 4.093 4.170 0.019 0.000 0.245 367 I C 2.622 178.820 176.117 0.134 0.000 1.104 367 I CA 1.215 62.658 61.300 0.239 0.000 1.397 367 I CB -0.373 37.746 38.000 0.197 0.000 1.072 367 I HN 0.286 nan 8.210 nan 0.000 0.417 368 E N 1.095 121.361 120.200 0.111 0.000 2.153 368 E HA -0.175 4.187 4.350 0.019 0.000 0.194 368 E C 2.154 178.780 176.600 0.043 0.000 0.988 368 E CA 1.157 57.597 56.400 0.067 0.000 0.811 368 E CB -0.117 29.621 29.700 0.064 0.000 0.746 368 E HN 0.476 nan 8.360 nan 0.000 0.466 369 A N 0.107 122.973 122.820 0.077 0.000 2.239 369 A HA 0.134 4.466 4.320 0.019 0.000 0.209 369 A C 1.685 179.163 177.584 -0.176 0.000 1.171 369 A CA 1.015 53.073 52.037 0.035 0.000 0.768 369 A CB -0.304 18.810 19.000 0.191 0.000 0.790 369 A HN 0.361 nan 8.150 nan 0.000 0.478 370 G N -2.448 106.271 108.800 -0.134 0.000 2.144 370 G HA2 -0.204 3.768 3.960 0.019 0.000 0.218 370 G HA3 -0.204 3.768 3.960 0.019 0.000 0.218 370 G C -0.108 174.607 174.900 -0.309 0.000 0.988 370 G CA -0.107 44.845 45.100 -0.246 0.000 0.659 370 G HN 0.363 nan 8.290 nan 0.000 0.522 371 F N 1.431 121.461 119.950 0.133 0.000 2.385 371 F HA 0.793 5.332 4.527 0.020 0.000 0.360 371 F C 0.790 176.778 175.800 0.313 0.000 1.122 371 F CA -0.485 57.634 58.000 0.198 0.000 1.090 371 F CB 1.295 40.404 39.000 0.182 0.000 1.150 371 F HN 0.273 nan 8.300 nan 0.000 0.472 372 M N 0.882 120.700 119.600 0.364 0.000 2.603 372 M HA 0.501 4.993 4.480 0.019 0.000 0.275 372 M C -0.835 175.394 176.300 -0.119 0.000 1.226 372 M CA -0.900 54.406 55.300 0.010 0.000 0.870 372 M CB 2.009 34.600 32.600 -0.015 0.000 1.716 372 M HN 0.436 nan 8.290 nan 0.000 0.482 373 T N -1.158 113.107 114.554 -0.482 0.000 2.701 373 T HA 0.213 4.574 4.350 0.019 0.000 0.303 373 T C 0.791 175.324 174.700 -0.278 0.000 1.030 373 T CA -0.194 61.706 62.100 -0.334 0.000 1.010 373 T CB 1.236 69.840 68.868 -0.441 0.000 1.007 373 T HN 0.934 nan 8.240 nan 0.000 0.532 374 K N 0.510 120.647 120.400 -0.437 0.000 2.057 374 K HA -0.164 4.168 4.320 0.019 0.000 0.206 374 K C 1.918 178.336 176.600 -0.304 0.000 1.050 374 K CA 1.693 57.611 56.287 -0.615 0.000 0.935 374 K CB -0.427 31.534 32.500 -0.897 0.000 0.715 374 K HN 0.813 nan 8.250 nan 0.000 0.439 375 D N 1.125 121.390 120.400 -0.224 0.000 2.149 375 D HA -0.251 4.401 4.640 0.019 0.000 0.194 375 D C 1.927 178.159 176.300 -0.114 0.000 1.001 375 D CA 1.448 55.364 54.000 -0.140 0.000 0.849 375 D CB -0.653 40.077 40.800 -0.117 0.000 0.939 375 D HN 0.330 nan 8.370 nan 0.000 0.449 376 L N 0.021 121.168 121.223 -0.126 0.000 2.179 376 L HA 0.124 4.476 4.340 0.019 0.000 0.208 376 L C 2.812 179.649 176.870 -0.054 0.000 1.096 376 L CA 0.774 55.565 54.840 -0.082 0.000 0.779 376 L CB -0.421 41.584 42.059 -0.091 0.000 0.922 376 L HN 0.058 nan 8.230 nan 0.000 0.443 377 A N 0.476 123.259 122.820 -0.061 0.000 1.898 377 A HA -0.121 4.210 4.320 0.019 0.000 0.216 377 A C 2.569 180.139 177.584 -0.023 0.000 1.181 377 A CA 1.624 53.653 52.037 -0.013 0.000 0.620 377 A CB -0.605 18.421 19.000 0.043 0.000 0.819 377 A HN 0.357 nan 8.150 nan 0.000 0.442 378 A N -0.768 122.016 122.820 -0.059 0.000 1.902 378 A HA -0.192 4.140 4.320 0.019 0.000 0.217 378 A C 2.294 179.858 177.584 -0.034 0.000 1.181 378 A CA 1.665 53.673 52.037 -0.047 0.000 0.623 378 A CB -1.429 17.531 19.000 -0.067 0.000 0.818 378 A HN 0.603 nan 8.150 nan 0.000 0.443 379 C N -0.661 118.617 119.300 -0.036 0.000 2.385 379 C HA -0.197 4.274 4.460 0.019 0.000 0.275 379 C C 2.568 177.547 174.990 -0.019 0.000 1.207 379 C CA 1.325 60.327 59.018 -0.026 0.000 1.760 379 C CB -1.410 26.318 27.740 -0.021 0.000 2.051 379 C HN 0.635 nan 8.230 nan 0.000 0.467 380 I N -0.059 120.503 120.570 -0.014 0.000 2.333 380 I HA -0.122 4.059 4.170 0.019 0.000 0.246 380 I C 2.383 178.495 176.117 -0.007 0.000 1.106 380 I CA 1.404 62.700 61.300 -0.008 0.000 1.411 380 I CB -0.243 37.755 38.000 -0.004 0.000 1.082 380 I HN 0.137 nan 8.210 nan 0.000 0.420 381 K N 0.169 120.567 120.400 -0.004 0.000 2.355 381 K HA 0.424 4.756 4.320 0.019 0.000 0.198 381 K C 0.397 176.994 176.600 -0.005 0.000 1.039 381 K CA 0.482 56.768 56.287 -0.000 0.000 1.075 381 K CB 0.325 32.832 32.500 0.012 0.000 0.870 381 K HN 0.626 nan 8.250 nan 0.000 0.540 382 G N 0.859 109.652 108.800 -0.012 0.000 2.862 382 G HA2 -0.176 3.795 3.960 0.019 0.000 0.686 382 G HA3 -0.176 3.795 3.960 0.019 0.000 0.686 382 G C 0.096 174.989 174.900 -0.013 0.000 1.134 382 G CA -0.218 44.872 45.100 -0.016 0.000 0.791 382 G HN 0.223 nan 8.290 nan 0.000 0.592 383 L N 2.977 124.188 121.223 -0.020 0.000 2.131 383 L HA 0.106 4.458 4.340 0.019 0.000 0.210 383 L C 0.613 177.479 176.870 -0.006 0.000 1.092 383 L CA 2.828 57.657 54.840 -0.020 0.000 0.759 383 L CB -1.028 41.014 42.059 -0.028 0.000 0.903 383 L HN 0.521 nan 8.230 nan 0.000 0.435 384 P HA -0.060 nan 4.420 nan 0.000 0.220 384 P C 0.265 177.572 177.300 0.012 0.000 1.148 384 P CA 1.139 64.241 63.100 0.003 0.000 0.803 384 P CB -0.060 31.640 31.700 -0.001 0.000 0.782 385 N N -0.795 117.912 118.700 0.012 0.000 2.320 385 N HA 0.094 4.846 4.740 0.019 0.000 0.237 385 N C -0.547 174.983 175.510 0.033 0.000 1.129 385 N CA 0.029 53.090 53.050 0.018 0.000 0.854 385 N CB 0.506 38.999 38.487 0.010 0.000 1.083 385 N HN 0.023 nan 8.380 nan 0.000 0.504 386 V N 1.126 121.070 119.914 0.049 0.000 2.407 386 V HA 0.262 4.394 4.120 0.019 0.000 0.278 386 V C 0.300 176.470 176.094 0.126 0.000 1.037 386 V CA -0.693 61.662 62.300 0.091 0.000 0.900 386 V CB 1.649 33.528 31.823 0.094 0.000 0.983 386 V HN 0.088 nan 8.190 nan 0.000 0.459 387 Q N 2.152 122.023 119.800 0.120 0.000 2.205 387 Q HA 0.423 4.774 4.340 0.019 0.000 0.249 387 Q C 0.968 177.002 176.000 0.056 0.000 0.948 387 Q CA -0.843 55.009 55.803 0.081 0.000 0.895 387 Q CB 1.436 30.190 28.738 0.026 0.000 1.249 387 Q HN 0.561 nan 8.270 nan 0.000 0.458 388 R N 0.667 121.138 120.500 -0.048 0.000 2.200 388 R HA -0.138 4.214 4.340 0.019 0.000 0.234 388 R C 1.319 177.321 176.300 -0.498 0.000 1.127 388 R CA 2.164 58.065 56.100 -0.333 0.000 0.989 388 R CB -0.241 29.969 30.300 -0.149 0.000 0.869 388 R HN 0.678 nan 8.270 nan 0.000 0.459 389 S N -1.347 114.215 115.700 -0.229 0.000 2.524 389 S HA 0.058 4.540 4.470 0.019 0.000 0.216 389 S C 0.893 175.430 174.600 -0.105 0.000 0.987 389 S CA 0.207 58.312 58.200 -0.157 0.000 0.909 389 S CB 0.147 63.306 63.200 -0.068 0.000 0.781 389 S HN 0.221 nan 8.310 nan 0.000 0.521 390 D N 1.200 121.565 120.400 -0.059 0.000 2.371 390 D HA 0.127 4.779 4.640 0.019 0.000 0.221 390 D C 0.354 176.750 176.300 0.161 0.000 0.986 390 D CA 0.717 54.757 54.000 0.066 0.000 0.899 390 D CB -0.032 40.856 40.800 0.147 0.000 0.902 390 D HN 0.770 nan 8.370 nan 0.000 0.530 391 Y N -2.435 117.886 120.300 0.035 0.000 2.840 391 Y HA 0.557 5.119 4.550 0.019 0.000 0.324 391 Y C -1.540 174.411 175.900 0.085 0.000 1.378 391 Y CA -1.524 56.603 58.100 0.045 0.000 1.077 391 Y CB 0.487 38.945 38.460 -0.003 0.000 1.361 391 Y HN -0.350 nan 8.280 nan 0.000 0.459 392 L N 2.111 123.536 121.223 0.336 0.000 2.319 392 L HA 0.488 4.839 4.340 0.019 0.000 0.267 392 L C -0.549 176.509 176.870 0.313 0.000 1.011 392 L CA -0.794 54.201 54.840 0.258 0.000 0.818 392 L CB 1.706 43.959 42.059 0.323 0.000 1.316 392 L HN 0.886 nan 8.230 nan 0.000 0.432 393 N N -1.611 117.212 118.700 0.205 0.000 2.463 393 N HA 0.232 4.984 4.740 0.019 0.000 0.270 393 N C 0.711 176.207 175.510 -0.024 0.000 1.205 393 N CA -0.051 53.062 53.050 0.105 0.000 0.974 393 N CB 0.340 38.901 38.487 0.124 0.000 1.197 393 N HN 0.624 nan 8.380 nan 0.000 0.504 394 T N 0.041 114.419 114.554 -0.293 0.000 2.602 394 T HA -0.289 4.073 4.350 0.019 0.000 0.264 394 T C 1.161 175.719 174.700 -0.238 0.000 1.085 394 T CA 2.204 64.059 62.100 -0.408 0.000 1.164 394 T CB -0.894 67.480 68.868 -0.824 0.000 0.860 394 T HN 0.547 nan 8.240 nan 0.000 0.442 395 F N 1.637 121.657 119.950 0.117 0.000 2.206 395 F HA 0.126 4.665 4.527 0.020 0.000 0.298 395 F C 2.550 178.399 175.800 0.081 0.000 1.090 395 F CA 0.483 58.538 58.000 0.091 0.000 1.323 395 F CB -0.840 38.206 39.000 0.076 0.000 1.028 395 F HN 0.207 nan 8.300 nan 0.000 0.492 396 E N 0.189 120.541 120.200 0.253 0.000 2.058 396 E HA -0.233 4.128 4.350 0.019 0.000 0.194 396 E C 2.046 178.725 176.600 0.131 0.000 0.997 396 E CA 1.613 58.111 56.400 0.163 0.000 0.801 396 E CB -0.551 29.243 29.700 0.157 0.000 0.746 396 E HN 0.389 nan 8.360 nan 0.000 0.450 397 F N 1.444 121.418 119.950 0.040 0.000 2.069 397 F HA -0.227 4.311 4.527 0.019 0.000 0.298 397 F C 2.286 178.095 175.800 0.015 0.000 1.113 397 F CA 1.382 59.399 58.000 0.029 0.000 1.214 397 F CB -0.108 38.911 39.000 0.033 0.000 0.978 397 F HN -0.058 nan 8.300 nan 0.000 0.474 398 M N 0.087 119.710 119.600 0.038 0.000 2.260 398 M HA -0.253 4.238 4.480 0.019 0.000 0.261 398 M C 1.888 178.127 176.300 -0.101 0.000 1.066 398 M CA 1.522 56.795 55.300 -0.045 0.000 1.082 398 M CB -1.286 31.361 32.600 0.078 0.000 1.388 398 M HN 0.307 nan 8.290 nan 0.000 0.419 399 D N -0.294 120.070 120.400 -0.061 0.000 2.110 399 D HA -0.128 4.524 4.640 0.019 0.000 0.202 399 D C 1.833 178.045 176.300 -0.148 0.000 0.975 399 D CA 0.938 54.897 54.000 -0.069 0.000 0.839 399 D CB 0.210 40.999 40.800 -0.018 0.000 0.996 399 D HN 0.130 nan 8.370 nan 0.000 0.464 400 K N 0.950 121.223 120.400 -0.212 0.000 2.173 400 K HA -0.111 4.220 4.320 0.019 0.000 0.207 400 K C 2.245 178.663 176.600 -0.303 0.000 1.046 400 K CA 0.798 56.904 56.287 -0.301 0.000 0.929 400 K CB -0.450 31.805 32.500 -0.409 0.000 0.720 400 K HN 0.153 nan 8.250 nan 0.000 0.453 401 L N -1.105 119.898 121.223 -0.368 0.000 2.141 401 L HA -0.054 4.298 4.340 0.019 0.000 0.209 401 L C 2.360 179.120 176.870 -0.184 0.000 1.094 401 L CA 1.283 55.930 54.840 -0.322 0.000 0.763 401 L CB -0.672 41.147 42.059 -0.401 0.000 0.908 401 L HN 0.438 nan 8.230 nan 0.000 0.437 402 G N -0.288 108.430 108.800 -0.136 0.000 2.402 402 G HA2 -0.200 3.772 3.960 0.019 0.000 0.216 402 G HA3 -0.200 3.772 3.960 0.019 0.000 0.216 402 G C 1.352 176.230 174.900 -0.036 0.000 1.162 402 G CA 0.450 45.518 45.100 -0.053 0.000 0.777 402 G HN 0.400 nan 8.290 nan 0.000 0.539 403 E N 1.001 121.159 120.200 -0.071 0.000 2.023 403 E HA -0.157 4.204 4.350 0.019 0.000 0.196 403 E C 2.438 178.999 176.600 -0.064 0.000 1.003 403 E CA 1.266 57.631 56.400 -0.060 0.000 0.809 403 E CB -0.184 29.462 29.700 -0.090 0.000 0.755 403 E HN 0.233 nan 8.360 nan 0.000 0.449 404 N N 0.638 119.279 118.700 -0.098 0.000 2.223 404 N HA -0.142 4.610 4.740 0.019 0.000 0.185 404 N C 1.688 177.137 175.510 -0.102 0.000 1.016 404 N CA 0.624 53.619 53.050 -0.092 0.000 0.863 404 N CB -0.202 38.224 38.487 -0.101 0.000 0.983 404 N HN 0.082 nan 8.380 nan 0.000 0.429 405 L N 0.897 122.045 121.223 -0.125 0.000 2.156 405 L HA -0.001 4.350 4.340 0.019 0.000 0.208 405 L C 2.013 178.765 176.870 -0.197 0.000 1.095 405 L CA 1.585 56.311 54.840 -0.191 0.000 0.770 405 L CB -0.545 41.385 42.059 -0.215 0.000 0.914 405 L HN -0.098 nan 8.230 nan 0.000 0.439 406 K N 0.268 120.624 120.400 -0.074 0.000 1.978 406 K HA -0.108 4.224 4.320 0.019 0.000 0.214 406 K C 2.080 178.674 176.600 -0.011 0.000 1.049 406 K CA 1.973 58.269 56.287 0.015 0.000 0.939 406 K CB -0.856 31.701 32.500 0.095 0.000 0.721 406 K HN 0.345 nan 8.250 nan 0.000 0.441 407 A N 1.022 123.834 122.820 -0.014 0.000 1.884 407 A HA -0.295 4.036 4.320 0.019 0.000 0.219 407 A C 2.206 179.785 177.584 -0.008 0.000 1.197 407 A CA 2.414 54.447 52.037 -0.007 0.000 0.637 407 A CB -0.797 18.196 19.000 -0.012 0.000 0.827 407 A HN 0.493 nan 8.150 nan 0.000 0.450 408 K N -0.609 119.768 120.400 -0.038 0.000 2.103 408 K HA -0.078 4.254 4.320 0.019 0.000 0.207 408 K C 1.884 178.504 176.600 0.032 0.000 1.048 408 K CA 1.432 57.705 56.287 -0.023 0.000 0.930 408 K CB -0.283 32.166 32.500 -0.085 0.000 0.716 408 K HN 0.501 nan 8.250 nan 0.000 0.444 409 L N 0.140 121.356 121.223 -0.011 0.000 2.109 409 L HA -0.099 4.252 4.340 0.019 0.000 0.207 409 L C 2.531 179.468 176.870 0.110 0.000 1.086 409 L CA 0.957 55.843 54.840 0.077 0.000 0.760 409 L CB -0.448 41.573 42.059 -0.063 0.000 0.910 409 L HN 0.262 nan 8.230 nan 0.000 0.437 410 A N -0.095 122.763 122.820 0.064 0.000 1.828 410 A HA -0.273 4.059 4.320 0.019 0.000 0.215 410 A C 2.029 179.643 177.584 0.051 0.000 1.203 410 A CA 1.479 53.551 52.037 0.058 0.000 0.614 410 A CB -0.728 18.299 19.000 0.045 0.000 0.844 410 A HN 0.376 nan 8.150 nan 0.000 0.445 411 Q N -0.494 119.333 119.800 0.045 0.000 2.632 411 Q HA 0.287 4.639 4.340 0.019 0.000 0.220 411 Q C 0.305 176.332 176.000 0.045 0.000 0.980 411 Q CA 0.684 56.509 55.803 0.038 0.000 0.934 411 Q CB -0.480 28.277 28.738 0.033 0.000 0.979 411 Q HN 0.699 nan 8.270 nan 0.000 0.557 412 A N 0.000 122.858 122.820 0.064 0.000 2.254 412 A HA 0.000 4.332 4.320 0.019 0.000 0.244 412 A CA 0.000 52.057 52.037 0.034 0.000 0.836 412 A CB 0.000 19.125 19.000 0.208 0.000 0.831 412 A HN 0.000 nan 8.150 nan 0.000 0.486