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 3m2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE LSLIKVGLVG IGAQXQENLL PSLLQXQDIR IVAACDSDLE RARRVHRFIS DATA SEQUENCE DIPVLDNVPA XLNQVPLDAV VXAGPPQLHF EXGLLAXSKG VNVFVEKPPC DATA SEQUENCE ATLEELETLI DAARRSDVVS GVGXNFKFAR PVRQLREXTQ VDEFGETLHI DATA SEQUENCE QLNHYANKPR APLWGLDSTL RSFLLAQAIH TIDLAITFGD GELRRVQSSV DATA SEQUENCE QRHDDALIVR ADXAFSSGAT ASLLAGTSFP YFEFDXKLVS SSSTLVELDN DATA SEQUENCE LWNITLHEPE HATRPTGAAK RWRGAWQPGP LDSGYERSGY HGELHQFFQA DATA SEQUENCE IREHRRFEAD FASLLPTYRV IEEICSADAV AQGLQNAHSR IR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.846 176.870 -0.041 0.000 1.165 1 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 1 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 2 S N 1.177 116.850 115.700 -0.044 0.000 2.560 2 S HA 0.526 4.996 4.470 0.000 0.000 0.284 2 S C -0.058 174.501 174.600 -0.069 0.000 1.327 2 S CA -0.624 57.547 58.200 -0.050 0.000 1.055 2 S CB 0.144 63.316 63.200 -0.046 0.000 0.868 2 S HN 0.489 nan 8.310 nan 0.000 0.506 3 L N 2.719 123.900 121.223 -0.070 0.000 2.360 3 L HA 0.333 4.673 4.340 0.000 0.000 0.276 3 L C 0.207 177.011 176.870 -0.109 0.000 1.121 3 L CA -0.425 54.358 54.840 -0.095 0.000 0.845 3 L CB 0.127 42.139 42.059 -0.079 0.000 1.143 3 L HN 0.626 nan 8.230 nan 0.000 0.452 4 I N 4.174 124.644 120.570 -0.167 0.000 2.471 4 I HA 0.079 4.249 4.170 0.000 0.000 0.286 4 I C 0.281 176.306 176.117 -0.154 0.000 1.079 4 I CA -0.131 61.067 61.300 -0.170 0.000 1.398 4 I CB 0.390 38.231 38.000 -0.265 0.000 1.403 4 I HN 0.533 nan 8.210 nan 0.000 0.530 5 K N 5.988 126.343 120.400 -0.076 0.000 2.253 5 K HA 0.527 4.847 4.320 0.000 0.000 0.277 5 K C -1.031 175.565 176.600 -0.006 0.000 1.053 5 K CA -0.501 55.759 56.287 -0.045 0.000 0.892 5 K CB 1.681 34.166 32.500 -0.024 0.000 1.102 5 K HN 0.319 nan 8.250 nan 0.000 0.469 6 V N 2.091 121.999 119.914 -0.010 0.000 2.448 6 V HA 0.453 4.573 4.120 0.000 0.000 0.295 6 V C 0.341 176.454 176.094 0.032 0.000 1.025 6 V CA -0.956 61.369 62.300 0.041 0.000 0.859 6 V CB 1.838 33.687 31.823 0.043 0.000 0.988 6 V HN 0.917 nan 8.190 nan 0.000 0.431 7 G N 4.394 113.222 108.800 0.047 0.000 2.356 7 G HA2 0.692 4.652 3.960 0.000 0.000 0.322 7 G HA3 0.692 4.652 3.960 0.000 0.000 0.322 7 G C -0.925 173.996 174.900 0.035 0.000 1.125 7 G CA -0.585 44.536 45.100 0.036 0.000 0.885 7 G HN 0.592 nan 8.290 nan 0.000 0.467 8 L N 1.659 122.896 121.223 0.024 0.000 2.309 8 L HA 0.595 4.935 4.340 0.000 0.000 0.282 8 L C -0.401 176.486 176.870 0.028 0.000 1.036 8 L CA -1.045 53.807 54.840 0.020 0.000 0.806 8 L CB 1.996 44.059 42.059 0.007 0.000 1.220 8 L HN 0.141 nan 8.230 nan 0.000 0.429 9 V N 0.918 120.856 119.914 0.040 0.000 2.588 9 V HA 0.723 4.843 4.120 0.000 0.000 0.304 9 V C 0.299 176.430 176.094 0.061 0.000 1.042 9 V CA -0.628 61.701 62.300 0.049 0.000 0.877 9 V CB 1.473 33.332 31.823 0.061 0.000 0.996 9 V HN 0.966 nan 8.190 nan 0.000 0.425 10 G N 5.007 113.837 108.800 0.049 0.000 2.788 10 G HA2 -0.139 3.821 3.960 0.000 0.000 0.249 10 G HA3 -0.139 3.821 3.960 0.000 0.000 0.249 10 G C -0.418 174.512 174.900 0.049 0.000 1.008 10 G CA -0.532 44.601 45.100 0.054 0.000 1.220 10 G HN 0.639 nan 8.290 nan 0.000 0.506 11 I N 2.424 123.016 120.570 0.037 0.000 2.664 11 I HA 0.309 4.479 4.170 0.000 0.000 0.291 11 I C 1.445 177.587 176.117 0.042 0.000 1.120 11 I CA 0.241 61.562 61.300 0.034 0.000 1.503 11 I CB -0.684 37.332 38.000 0.026 0.000 1.506 11 I HN 0.444 nan 8.210 nan 0.000 0.621 12 G N 1.285 110.115 108.800 0.050 0.000 2.630 12 G HA2 0.476 4.436 3.960 0.000 0.000 0.223 12 G HA3 0.476 4.436 3.960 0.000 0.000 0.223 12 G C 1.048 175.981 174.900 0.055 0.000 1.434 12 G CA 0.317 45.451 45.100 0.057 0.000 1.057 12 G HN 0.351 nan 8.290 nan 0.000 0.570 13 A N -0.919 121.939 122.820 0.063 0.000 1.858 13 A HA 0.035 4.355 4.320 0.000 0.000 0.216 13 A C 1.781 179.392 177.584 0.046 0.000 1.190 13 A CA 2.229 54.302 52.037 0.060 0.000 0.617 13 A CB -0.810 18.233 19.000 0.071 0.000 0.827 13 A HN 0.632 nan 8.150 nan 0.000 0.443 17 E N 0.938 121.132 120.200 -0.009 0.000 2.102 17 E HA 0.016 4.366 4.350 0.000 0.000 0.190 17 E C 0.895 177.481 176.600 -0.024 0.000 0.971 17 E CA 1.391 57.800 56.400 0.015 0.000 0.821 17 E CB 0.237 29.958 29.700 0.036 0.000 0.777 17 E HN 0.237 nan 8.360 nan 0.000 0.460 18 N N -0.705 117.888 118.700 -0.179 0.000 2.742 18 N HA 0.129 4.869 4.740 0.000 0.000 0.233 18 N C 1.639 176.871 175.510 -0.464 0.000 1.033 18 N CA -0.043 52.781 53.050 -0.377 0.000 0.993 18 N CB 0.291 38.198 38.487 -0.968 0.000 1.544 18 N HN -0.104 nan 8.380 nan 0.000 0.459 19 L N 0.688 121.700 121.223 -0.352 0.000 2.005 19 L HA -0.037 4.303 4.340 0.000 0.000 0.207 19 L C 2.189 178.894 176.870 -0.275 0.000 1.072 19 L CA 0.851 55.526 54.840 -0.275 0.000 0.744 19 L CB -0.527 41.430 42.059 -0.170 0.000 0.895 19 L HN 0.196 nan 8.230 nan 0.000 0.433 20 L N 0.887 121.969 121.223 -0.235 0.000 1.990 20 L HA -0.115 4.225 4.340 0.000 0.000 0.213 20 L C -0.399 176.262 176.870 -0.349 0.000 1.072 20 L CA 2.237 56.927 54.840 -0.250 0.000 0.755 20 L CB -1.650 40.285 42.059 -0.208 0.000 0.889 20 L HN 0.044 nan 8.230 nan 0.000 0.432 21 P HA -0.134 nan 4.420 nan 0.000 0.216 21 P C 1.863 178.845 177.300 -0.529 0.000 1.153 21 P CA 1.910 64.739 63.100 -0.451 0.000 0.858 21 P CB -0.051 31.389 31.700 -0.435 0.000 0.789 22 S N -0.718 114.594 115.700 -0.647 0.000 2.356 22 S HA -0.103 4.367 4.470 0.000 0.000 0.223 22 S C 1.851 176.343 174.600 -0.181 0.000 1.032 22 S CA 1.123 59.082 58.200 -0.401 0.000 1.005 22 S CB -1.173 61.860 63.200 -0.278 0.000 0.867 22 S HN 0.102 nan 8.310 nan 0.000 0.449 23 L N 1.129 122.238 121.223 -0.191 0.000 2.042 23 L HA -0.118 4.222 4.340 0.000 0.000 0.210 23 L C 2.231 179.018 176.870 -0.140 0.000 1.076 23 L CA 1.062 55.823 54.840 -0.132 0.000 0.749 23 L CB -0.680 41.304 42.059 -0.124 0.000 0.893 23 L HN 0.276 nan 8.230 nan 0.000 0.432 24 L N -0.692 120.418 121.223 -0.189 0.000 2.127 24 L HA -0.172 4.168 4.340 0.000 0.000 0.211 24 L C 1.530 178.344 176.870 -0.093 0.000 1.089 24 L CA 0.835 55.573 54.840 -0.169 0.000 0.757 24 L CB -0.450 41.444 42.059 -0.276 0.000 0.899 24 L HN 0.472 nan 8.230 nan 0.000 0.434 28 D N 0.008 120.358 120.400 -0.082 0.000 3.012 28 D HA -0.200 4.440 4.640 0.000 0.000 0.222 28 D C -0.300 175.878 176.300 -0.204 0.000 1.167 28 D CA 1.569 55.500 54.000 -0.115 0.000 0.854 28 D CB -1.271 39.474 40.800 -0.093 0.000 1.107 28 D HN 0.458 nan 8.370 nan 0.000 0.421 29 I N -3.017 117.405 120.570 -0.246 0.000 2.693 29 I HA 0.678 4.848 4.170 0.000 0.000 0.303 29 I C -0.534 175.458 176.117 -0.209 0.000 1.025 29 I CA -0.734 60.363 61.300 -0.337 0.000 1.086 29 I CB 1.929 39.526 38.000 -0.673 0.000 1.268 29 I HN -0.269 nan 8.210 nan 0.000 0.440 30 R N 5.418 125.812 120.500 -0.178 0.000 2.513 30 R HA 0.565 4.905 4.340 0.000 0.000 0.301 30 R C -1.218 175.033 176.300 -0.082 0.000 0.968 30 R CA -0.732 55.305 56.100 -0.104 0.000 0.872 30 R CB 1.791 32.049 30.300 -0.071 0.000 1.177 30 R HN 0.751 nan 8.270 nan 0.000 0.444 31 I N 2.991 123.528 120.570 -0.056 0.000 2.396 31 I HA 0.016 4.186 4.170 0.000 0.000 0.289 31 I C 1.549 177.667 176.117 0.001 0.000 1.056 31 I CA -0.020 61.266 61.300 -0.025 0.000 1.365 31 I CB 1.010 38.999 38.000 -0.019 0.000 1.407 31 I HN 0.439 nan 8.210 nan 0.000 0.509 32 V N 2.837 122.756 119.914 0.008 0.000 3.432 32 V HA 0.715 4.835 4.120 0.000 0.000 0.298 32 V C 0.368 176.481 176.094 0.031 0.000 1.464 32 V CA 0.153 62.464 62.300 0.018 0.000 1.046 32 V CB 0.023 31.850 31.823 0.006 0.000 0.887 32 V HN 0.710 nan 8.190 nan 0.000 0.441 33 A N -0.055 122.782 122.820 0.028 0.000 2.605 33 A HA 0.958 5.279 4.320 0.000 0.000 0.294 33 A C -0.816 176.778 177.584 0.017 0.000 1.062 33 A CA -0.042 52.012 52.037 0.029 0.000 0.682 33 A CB 1.357 20.372 19.000 0.026 0.000 1.278 33 A HN 1.604 nan 8.150 nan 0.000 0.410 34 A N -0.153 122.668 122.820 0.001 0.000 2.386 34 A HA 0.763 5.083 4.320 0.000 0.000 0.311 34 A C -0.652 176.926 177.584 -0.011 0.000 1.068 34 A CA -0.194 51.837 52.037 -0.010 0.000 0.743 34 A CB 1.097 20.076 19.000 -0.035 0.000 1.258 34 A HN 2.302 nan 8.150 nan 0.000 0.429 35 C N 2.017 121.318 119.300 0.002 0.000 2.547 35 C HA 0.878 5.338 4.460 0.000 0.000 0.313 35 C C -1.566 173.430 174.990 0.010 0.000 1.191 35 C CA -0.191 58.830 59.018 0.006 0.000 1.474 35 C CB 0.805 28.554 27.740 0.016 0.000 2.081 35 C HN 0.947 nan 8.230 nan 0.000 0.476 36 D N 2.851 123.255 120.400 0.008 0.000 2.769 36 D HA 0.210 4.850 4.640 0.000 0.000 0.219 36 D C 0.661 176.968 176.300 0.012 0.000 1.245 36 D CA -0.287 53.721 54.000 0.013 0.000 0.801 36 D CB 2.481 43.288 40.800 0.012 0.000 1.598 36 D HN 0.539 nan 8.370 nan 0.000 0.485 37 S N 1.116 116.826 115.700 0.016 0.000 2.387 37 S HA -0.166 4.304 4.470 0.000 0.000 0.230 37 S C 0.716 175.325 174.600 0.014 0.000 1.035 37 S CA 0.980 59.189 58.200 0.015 0.000 1.014 37 S CB -0.075 63.136 63.200 0.018 0.000 0.836 37 S HN 0.507 nan 8.310 nan 0.000 0.466 38 D N 0.781 121.189 120.400 0.015 0.000 2.411 38 D HA 0.222 4.863 4.640 0.000 0.000 0.225 38 D C 0.865 177.169 176.300 0.007 0.000 1.156 38 D CA -0.148 53.860 54.000 0.013 0.000 0.874 38 D CB 0.314 41.124 40.800 0.016 0.000 1.034 38 D HN 0.090 nan 8.370 nan 0.000 0.502 39 L N 3.081 124.307 121.223 0.005 0.000 2.127 39 L HA -0.173 4.167 4.340 0.000 0.000 0.211 39 L C 2.006 178.870 176.870 -0.011 0.000 1.089 39 L CA 1.132 55.970 54.840 -0.003 0.000 0.757 39 L CB -0.005 42.056 42.059 0.003 0.000 0.899 39 L HN 0.511 nan 8.230 nan 0.000 0.434 40 E N -0.537 119.662 120.200 -0.002 0.000 2.160 40 E HA -0.237 4.113 4.350 0.000 0.000 0.195 40 E C 2.262 178.857 176.600 -0.010 0.000 0.991 40 E CA 0.870 57.268 56.400 -0.003 0.000 0.810 40 E CB -0.001 29.702 29.700 0.005 0.000 0.742 40 E HN 0.493 nan 8.360 nan 0.000 0.466 41 R N 0.345 120.843 120.500 -0.003 0.000 2.073 41 R HA -0.031 4.309 4.340 0.000 0.000 0.229 41 R C 2.437 178.727 176.300 -0.016 0.000 1.120 41 R CA 0.947 57.048 56.100 0.001 0.000 0.967 41 R CB -0.291 30.018 30.300 0.015 0.000 0.862 41 R HN 0.084 nan 8.270 nan 0.000 0.436 42 A N 1.581 124.383 122.820 -0.030 0.000 1.908 42 A HA -0.192 4.128 4.320 0.000 0.000 0.218 42 A C 2.034 179.534 177.584 -0.141 0.000 1.181 42 A CA 1.326 53.326 52.037 -0.062 0.000 0.627 42 A CB -0.413 18.553 19.000 -0.057 0.000 0.818 42 A HN 0.244 nan 8.150 nan 0.000 0.445 43 R N -0.905 119.501 120.500 -0.157 0.000 2.285 43 R HA -0.013 4.327 4.340 0.000 0.000 0.213 43 R C 2.107 178.315 176.300 -0.153 0.000 1.068 43 R CA 0.762 56.706 56.100 -0.261 0.000 1.004 43 R CB -0.240 30.004 30.300 -0.095 0.000 0.873 43 R HN 0.498 nan 8.270 nan 0.000 0.467 44 R N 0.489 120.948 120.500 -0.068 0.000 2.185 44 R HA -0.141 4.199 4.340 0.000 0.000 0.247 44 R C 2.272 178.583 176.300 0.018 0.000 1.159 44 R CA 1.712 57.800 56.100 -0.019 0.000 0.988 44 R CB -0.476 29.845 30.300 0.036 0.000 0.871 44 R HN 0.233 nan 8.270 nan 0.000 0.458 45 V N -2.807 117.112 119.914 0.008 0.000 2.970 45 V HA -0.155 3.965 4.120 0.000 0.000 0.260 45 V C 1.391 177.582 176.094 0.162 0.000 1.100 45 V CA 1.479 63.870 62.300 0.152 0.000 1.122 45 V CB -0.646 31.228 31.823 0.085 0.000 0.721 45 V HN 0.350 nan 8.190 nan 0.000 0.483 46 H N -0.174 118.909 119.070 0.023 0.000 2.545 46 H HA 0.041 4.597 4.556 0.000 0.000 0.282 46 H C 2.305 177.567 175.328 -0.110 0.000 1.020 46 H CA 0.732 56.768 56.048 -0.020 0.000 1.243 46 H CB 0.204 29.954 29.762 -0.021 0.000 1.377 46 H HN 0.295 nan 8.280 nan 0.000 0.581 47 R N -0.171 120.237 120.500 -0.154 0.000 2.189 47 R HA -0.058 4.282 4.340 0.000 0.000 0.223 47 R C 0.758 176.704 176.300 -0.590 0.000 1.092 47 R CA 1.147 56.970 56.100 -0.460 0.000 0.989 47 R CB -0.007 29.851 30.300 -0.738 0.000 0.876 47 R HN 0.291 nan 8.270 nan 0.000 0.457 48 F N -1.595 118.386 119.950 0.052 0.000 2.537 48 F HA 0.367 4.894 4.527 0.000 0.000 0.277 48 F C 0.523 176.345 175.800 0.037 0.000 1.013 48 F CA -0.262 57.759 58.000 0.035 0.000 1.332 48 F CB 0.374 39.387 39.000 0.022 0.000 1.108 48 F HN -0.263 nan 8.300 nan 0.000 0.679 49 I N 0.306 121.027 120.570 0.251 0.000 2.411 49 I HA 0.254 4.424 4.170 0.000 0.000 0.284 49 I C -0.381 175.823 176.117 0.145 0.000 1.012 49 I CA -0.571 60.827 61.300 0.163 0.000 1.119 49 I CB 1.441 39.529 38.000 0.148 0.000 1.261 49 I HN -0.150 nan 8.210 nan 0.000 0.448 50 S N 4.495 120.222 115.700 0.046 0.000 2.572 50 S HA 0.114 4.584 4.470 0.000 0.000 0.279 50 S C 0.480 175.019 174.600 -0.101 0.000 1.341 50 S CA -0.153 58.006 58.200 -0.069 0.000 1.043 50 S CB 0.716 63.869 63.200 -0.078 0.000 0.887 50 S HN 0.814 nan 8.310 nan 0.000 0.516 51 D N -1.033 119.177 120.400 -0.317 0.000 2.235 51 D HA -0.192 4.449 4.640 0.000 0.000 0.173 51 D C 0.474 176.759 176.300 -0.024 0.000 1.522 51 D CA 1.524 55.406 54.000 -0.197 0.000 1.559 51 D CB -1.759 38.988 40.800 -0.087 0.000 1.362 51 D HN 0.724 nan 8.370 nan 0.000 0.511 52 I N -0.221 120.405 120.570 0.094 0.000 2.872 52 I HA 0.215 4.385 4.170 0.000 0.000 0.291 52 I C -2.026 174.228 176.117 0.229 0.000 1.216 52 I CA -1.032 60.353 61.300 0.142 0.000 1.424 52 I CB -0.171 37.910 38.000 0.135 0.000 1.351 52 I HN -0.207 nan 8.210 nan 0.000 0.592 53 P HA 0.099 nan 4.420 nan 0.000 0.266 53 P C -0.614 176.733 177.300 0.079 0.000 1.195 53 P CA -0.111 63.050 63.100 0.102 0.000 0.768 53 P CB 0.779 32.513 31.700 0.056 0.000 0.838 54 V N 1.390 121.337 119.914 0.055 0.000 2.540 54 V HA 0.694 4.814 4.120 0.000 0.000 0.302 54 V C -0.617 175.481 176.094 0.007 0.000 1.035 54 V CA -0.819 61.474 62.300 -0.013 0.000 0.873 54 V CB 1.389 33.159 31.823 -0.089 0.000 0.992 54 V HN 0.232 nan 8.190 nan 0.000 0.428 55 L N 3.436 124.660 121.223 0.001 0.000 2.333 55 L HA 0.675 5.015 4.340 0.000 0.000 0.263 55 L C 0.217 177.091 176.870 0.006 0.000 1.014 55 L CA -0.448 54.398 54.840 0.009 0.000 0.820 55 L CB 2.296 44.363 42.059 0.013 0.000 1.352 55 L HN 0.853 nan 8.230 nan 0.000 0.421 56 D N -1.222 119.184 120.400 0.009 0.000 2.369 56 D HA 0.076 4.716 4.640 0.000 0.000 0.211 56 D C -0.349 175.958 176.300 0.011 0.000 1.077 56 D CA -0.103 53.902 54.000 0.009 0.000 0.842 56 D CB 0.048 40.854 40.800 0.010 0.000 0.947 56 D HN 0.503 nan 8.370 nan 0.000 0.509 57 N N -0.390 118.317 118.700 0.011 0.000 2.446 57 N HA 0.040 4.780 4.740 0.000 0.000 0.272 57 N C 0.244 175.761 175.510 0.012 0.000 1.127 57 N CA -0.601 52.456 53.050 0.012 0.000 0.896 57 N CB 1.818 40.311 38.487 0.010 0.000 1.658 57 N HN -0.185 nan 8.380 nan 0.000 0.483 58 V N 1.142 121.063 119.914 0.013 0.000 2.358 58 V HA -0.061 4.059 4.120 0.000 0.000 0.246 58 V C -0.780 175.321 176.094 0.011 0.000 1.047 58 V CA 1.644 63.953 62.300 0.015 0.000 1.035 58 V CB -1.551 30.282 31.823 0.017 0.000 0.658 58 V HN 0.611 nan 8.190 nan 0.000 0.452 59 P HA -0.113 nan 4.420 nan 0.000 0.216 59 P C 0.927 178.232 177.300 0.007 0.000 1.153 59 P CA 1.871 64.974 63.100 0.005 0.000 0.858 59 P CB -0.187 31.514 31.700 0.002 0.000 0.789 63 N N 0.651 119.356 118.700 0.009 0.000 2.354 63 N HA -0.056 4.684 4.740 0.000 0.000 0.179 63 N C 1.364 176.879 175.510 0.008 0.000 1.021 63 N CA 1.080 54.134 53.050 0.007 0.000 0.887 63 N CB 0.108 38.598 38.487 0.006 0.000 0.974 63 N HN 0.507 nan 8.380 nan 0.000 0.437 64 Q N -0.375 119.431 119.800 0.010 0.000 2.378 64 Q HA 0.236 4.576 4.340 0.000 0.000 0.229 64 Q C -0.432 175.575 176.000 0.012 0.000 0.882 64 Q CA 0.236 56.046 55.803 0.011 0.000 0.936 64 Q CB 1.416 30.162 28.738 0.013 0.000 1.092 64 Q HN 0.006 nan 8.270 nan 0.000 0.535 65 V N 2.441 122.363 119.914 0.013 0.000 2.487 65 V HA 0.364 4.484 4.120 0.000 0.000 0.298 65 V C -2.512 173.589 176.094 0.012 0.000 1.028 65 V CA -2.213 60.095 62.300 0.013 0.000 0.860 65 V CB 1.404 33.238 31.823 0.018 0.000 0.991 65 V HN -0.026 nan 8.190 nan 0.000 0.427 66 P HA 0.502 nan 4.420 nan 0.000 0.276 66 P C -1.004 176.301 177.300 0.008 0.000 1.235 66 P CA -0.025 63.078 63.100 0.006 0.000 0.772 66 P CB 0.593 32.293 31.700 0.001 0.000 0.871 67 L N 2.594 123.824 121.223 0.013 0.000 2.455 67 L HA 0.341 4.681 4.340 0.000 0.000 0.264 67 L C 0.557 177.441 176.870 0.024 0.000 0.968 67 L CA -0.553 54.299 54.840 0.021 0.000 0.827 67 L CB 2.646 44.725 42.059 0.033 0.000 1.317 67 L HN 0.255 nan 8.230 nan 0.000 0.407 68 D N 1.402 121.819 120.400 0.027 0.000 2.301 68 D HA 0.219 4.859 4.640 0.000 0.000 0.206 68 D C 0.358 176.703 176.300 0.075 0.000 0.979 68 D CA 0.625 54.645 54.000 0.033 0.000 0.874 68 D CB 1.239 42.046 40.800 0.011 0.000 0.968 68 D HN 0.516 nan 8.370 nan 0.000 0.510 69 A N 0.446 123.335 122.820 0.115 0.000 2.604 69 A HA 0.537 4.857 4.320 0.000 0.000 0.295 69 A C -1.019 176.660 177.584 0.159 0.000 1.067 69 A CA -0.741 51.411 52.037 0.192 0.000 0.683 69 A CB 1.648 20.870 19.000 0.370 0.000 1.281 69 A HN -0.056 nan 8.150 nan 0.000 0.407 70 V N -0.411 119.590 119.914 0.144 0.000 2.628 70 V HA 0.915 5.035 4.120 0.000 0.000 0.306 70 V C -0.241 175.891 176.094 0.064 0.000 1.045 70 V CA -0.658 61.698 62.300 0.093 0.000 0.905 70 V CB 0.954 32.818 31.823 0.068 0.000 0.997 70 V HN 0.854 nan 8.190 nan 0.000 0.436 74 G N 0.583 109.562 108.800 0.298 0.000 3.243 74 G HA2 0.873 4.833 3.960 0.000 0.000 0.248 74 G HA3 0.873 4.833 3.960 0.000 0.000 0.248 74 G C -3.219 171.491 174.900 -0.317 0.000 1.267 74 G CA -1.433 43.657 45.100 -0.017 0.000 0.906 74 G HN 0.283 nan 8.290 nan 0.000 0.592 75 P HA 0.266 nan 4.420 nan 0.000 0.274 75 P C -1.961 174.796 177.300 -0.905 0.000 1.237 75 P CA -1.293 61.443 63.100 -0.607 0.000 0.793 75 P CB 0.992 32.524 31.700 -0.279 0.000 0.977 76 P HA -0.234 nan 4.420 nan 0.000 0.216 76 P C 1.351 178.447 177.300 -0.341 0.000 1.154 76 P CA 1.806 64.542 63.100 -0.607 0.000 0.865 76 P CB -0.116 31.225 31.700 -0.599 0.000 0.789 77 Q N -1.002 118.623 119.800 -0.291 0.000 2.124 77 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 77 Q C 2.161 178.128 176.000 -0.056 0.000 0.977 77 Q CA 1.005 56.750 55.803 -0.096 0.000 0.850 77 Q CB -1.259 27.444 28.738 -0.059 0.000 0.901 77 Q HN 0.191 nan 8.270 nan 0.000 0.429 78 L N -0.159 120.965 121.223 -0.165 0.000 1.989 78 L HA -0.221 4.119 4.340 0.000 0.000 0.211 78 L C 1.810 178.674 176.870 -0.011 0.000 1.071 78 L CA 2.030 56.808 54.840 -0.104 0.000 0.749 78 L CB -0.581 41.386 42.059 -0.154 0.000 0.890 78 L HN 0.320 nan 8.230 nan 0.000 0.431 79 H N -2.135 116.918 119.070 -0.027 0.000 2.353 79 H HA -0.194 4.362 4.556 0.000 0.000 0.300 79 H C 1.916 177.243 175.328 -0.003 0.000 1.090 79 H CA 1.526 57.566 56.048 -0.014 0.000 1.327 79 H CB -0.221 29.519 29.762 -0.036 0.000 1.383 79 H HN 0.459 nan 8.280 nan 0.000 0.508 80 F N 2.044 121.975 119.950 -0.032 0.000 2.039 80 F HA -0.056 4.471 4.527 0.000 0.000 0.294 80 F C 1.188 176.944 175.800 -0.074 0.000 1.130 80 F CA 0.879 58.815 58.000 -0.106 0.000 1.189 80 F CB -0.208 38.710 39.000 -0.136 0.000 0.983 80 F HN 0.044 nan 8.300 nan 0.000 0.471 84 L N 0.669 121.780 121.223 -0.186 0.000 2.083 84 L HA 0.048 4.389 4.340 0.000 0.000 0.209 84 L C 2.660 179.467 176.870 -0.105 0.000 1.083 84 L CA 1.180 55.904 54.840 -0.193 0.000 0.752 84 L CB -0.291 41.553 42.059 -0.358 0.000 0.899 84 L HN 0.311 nan 8.230 nan 0.000 0.433 85 L N 0.113 121.279 121.223 -0.094 0.000 1.994 85 L HA -0.007 4.333 4.340 0.000 0.000 0.208 85 L C 1.788 178.646 176.870 -0.020 0.000 1.071 85 L CA 1.387 56.196 54.840 -0.052 0.000 0.745 85 L CB -0.659 41.374 42.059 -0.042 0.000 0.892 85 L HN 0.145 nan 8.230 nan 0.000 0.431 89 K N 2.201 122.605 120.400 0.005 0.000 2.437 89 K HA 0.436 4.756 4.320 0.000 0.000 0.198 89 K C 1.240 177.848 176.600 0.013 0.000 1.024 89 K CA 0.631 56.922 56.287 0.008 0.000 1.148 89 K CB -0.015 32.489 32.500 0.008 0.000 0.860 89 K HN 1.000 nan 8.250 nan 0.000 0.515 90 G N 1.186 109.997 108.800 0.018 0.000 2.176 90 G HA2 -0.235 3.725 3.960 0.000 0.000 0.252 90 G HA3 -0.235 3.725 3.960 0.000 0.000 0.252 90 G C 0.010 174.928 174.900 0.030 0.000 1.024 90 G CA 0.215 45.329 45.100 0.023 0.000 0.755 90 G HN 0.142 nan 8.290 nan 0.000 0.507 91 V N 1.330 121.267 119.914 0.037 0.000 2.427 91 V HA 0.341 4.461 4.120 0.000 0.000 0.286 91 V C 0.593 176.729 176.094 0.069 0.000 1.034 91 V CA -1.295 61.034 62.300 0.049 0.000 0.893 91 V CB 1.499 33.351 31.823 0.049 0.000 0.982 91 V HN 0.378 nan 8.190 nan 0.000 0.452 92 N N 2.981 121.729 118.700 0.080 0.000 2.492 92 N HA 0.218 4.958 4.740 0.000 0.000 0.260 92 N C -0.698 174.947 175.510 0.224 0.000 1.215 92 N CA -0.029 53.096 53.050 0.125 0.000 0.923 92 N CB 1.774 40.294 38.487 0.054 0.000 1.092 92 N HN 0.377 nan 8.380 nan 0.000 0.448 93 V N 3.293 123.334 119.914 0.212 0.000 2.407 93 V HA 0.324 4.444 4.120 0.000 0.000 0.291 93 V C -0.690 175.310 176.094 -0.157 0.000 1.018 93 V CA -0.764 61.583 62.300 0.077 0.000 0.842 93 V CB 0.805 32.673 31.823 0.074 0.000 0.996 93 V HN 0.477 nan 8.190 nan 0.000 0.426 94 F N 6.724 126.366 119.950 -0.514 0.000 2.444 94 F HA 0.788 5.315 4.527 0.000 0.000 0.342 94 F C -0.218 175.306 175.800 -0.460 0.000 1.121 94 F CA -0.702 56.799 58.000 -0.832 0.000 0.997 94 F CB 1.731 39.852 39.000 -1.466 0.000 1.130 94 F HN 0.383 nan 8.300 nan 0.000 0.454 95 V N 2.917 122.424 119.914 -0.679 0.000 2.735 95 V HA 0.578 4.698 4.120 0.000 0.000 0.310 95 V C -0.236 175.448 176.094 -0.682 0.000 1.061 95 V CA -0.902 61.028 62.300 -0.617 0.000 0.913 95 V CB 1.537 32.977 31.823 -0.638 0.000 1.005 95 V HN 0.667 nan 8.190 nan 0.000 0.428 96 E N 2.233 122.139 120.200 -0.489 0.000 2.436 96 E HA 0.139 4.489 4.350 0.000 0.000 0.262 96 E C -0.156 176.338 176.600 -0.177 0.000 1.063 96 E CA 0.004 56.299 56.400 -0.176 0.000 0.944 96 E CB 0.814 30.557 29.700 0.071 0.000 0.950 96 E HN 0.893 nan 8.360 nan 0.000 0.444 97 K N 1.997 122.376 120.400 -0.035 0.000 2.258 97 K HA 0.313 4.633 4.320 0.000 0.000 0.264 97 K C -2.345 174.275 176.600 0.034 0.000 1.007 97 K CA -1.395 54.873 56.287 -0.032 0.000 0.941 97 K CB -0.476 31.947 32.500 -0.129 0.000 0.966 97 K HN 0.111 nan 8.250 nan 0.000 0.480 98 P HA 0.171 nan 4.420 nan 0.000 0.282 98 P C -2.140 175.205 177.300 0.075 0.000 1.249 98 P CA -2.050 61.049 63.100 -0.001 0.000 0.806 98 P CB 0.808 32.471 31.700 -0.062 0.000 0.984 99 P HA -0.045 nan 4.420 nan 0.000 0.226 99 P C 0.128 177.439 177.300 0.020 0.000 1.153 99 P CA 0.750 63.890 63.100 0.067 0.000 0.777 99 P CB -0.004 31.712 31.700 0.026 0.000 0.794 100 C N -4.782 114.506 119.300 -0.020 0.000 3.167 100 C HA 0.743 5.203 4.460 0.000 0.000 0.348 100 C C 1.199 176.170 174.990 -0.032 0.000 1.394 100 C CA -0.163 58.792 59.018 -0.106 0.000 1.204 100 C CB 0.821 28.432 27.740 -0.215 0.000 1.467 100 C HN 0.061 nan 8.230 nan 0.000 0.446 101 A N -0.059 122.702 122.820 -0.098 0.000 2.197 101 A HA 0.618 4.938 4.320 0.000 0.000 0.210 101 A C 0.845 178.474 177.584 0.075 0.000 1.180 101 A CA 1.301 53.335 52.037 -0.005 0.000 0.846 101 A CB -0.397 18.576 19.000 -0.046 0.000 0.884 101 A HN 1.996 nan 8.150 nan 0.000 0.487 102 T N -4.401 110.177 114.554 0.040 0.000 2.896 102 T HA 0.461 4.811 4.350 0.000 0.000 0.297 102 T C 0.660 175.418 174.700 0.097 0.000 1.108 102 T CA -0.278 61.866 62.100 0.074 0.000 1.004 102 T CB 1.032 69.872 68.868 -0.047 0.000 1.159 102 T HN 0.161 nan 8.240 nan 0.000 0.499 103 L N 1.167 122.497 121.223 0.178 0.000 2.013 103 L HA -0.036 4.304 4.340 0.000 0.000 0.212 103 L C 2.475 179.313 176.870 -0.053 0.000 1.073 103 L CA 2.431 57.324 54.840 0.089 0.000 0.753 103 L CB -1.134 40.983 42.059 0.097 0.000 0.890 103 L HN 1.015 nan 8.230 nan 0.000 0.432 104 E N -0.756 119.415 120.200 -0.049 0.000 2.077 104 E HA -0.251 4.099 4.350 0.000 0.000 0.193 104 E C 2.013 178.549 176.600 -0.108 0.000 0.989 104 E CA 1.448 57.809 56.400 -0.066 0.000 0.800 104 E CB -0.121 29.546 29.700 -0.055 0.000 0.746 104 E HN 0.674 nan 8.360 nan 0.000 0.452 105 E N 0.203 120.284 120.200 -0.199 0.000 2.085 105 E HA -0.216 4.134 4.350 0.000 0.000 0.194 105 E C 2.192 178.688 176.600 -0.173 0.000 0.994 105 E CA 0.999 57.221 56.400 -0.298 0.000 0.801 105 E CB -0.119 29.168 29.700 -0.688 0.000 0.743 105 E HN 0.224 nan 8.360 nan 0.000 0.453 106 L N 1.621 122.661 121.223 -0.304 0.000 2.046 106 L HA -0.202 4.138 4.340 0.000 0.000 0.208 106 L C 1.914 178.651 176.870 -0.222 0.000 1.077 106 L CA 1.837 56.441 54.840 -0.394 0.000 0.747 106 L CB -0.184 41.481 42.059 -0.656 0.000 0.896 106 L HN 0.028 nan 8.230 nan 0.000 0.432 107 E N -1.249 118.866 120.200 -0.141 0.000 2.085 107 E HA -0.212 4.138 4.350 0.000 0.000 0.194 107 E C 1.949 178.522 176.600 -0.045 0.000 0.994 107 E CA 1.800 58.157 56.400 -0.072 0.000 0.801 107 E CB -0.195 29.479 29.700 -0.044 0.000 0.743 107 E HN 0.537 nan 8.360 nan 0.000 0.453 108 T N 1.139 115.682 114.554 -0.019 0.000 2.746 108 T HA -0.132 4.218 4.350 0.000 0.000 0.267 108 T C 1.855 176.535 174.700 -0.033 0.000 1.039 108 T CA 0.850 62.965 62.100 0.025 0.000 1.142 108 T CB -0.131 68.826 68.868 0.148 0.000 0.866 108 T HN 0.090 nan 8.240 nan 0.000 0.444 109 L N 0.063 121.222 121.223 -0.107 0.000 2.156 109 L HA 0.056 4.396 4.340 0.000 0.000 0.208 109 L C 2.362 179.165 176.870 -0.111 0.000 1.095 109 L CA 0.892 55.562 54.840 -0.283 0.000 0.770 109 L CB -0.431 41.149 42.059 -0.798 0.000 0.914 109 L HN 0.275 nan 8.230 nan 0.000 0.439 110 I N -0.074 120.462 120.570 -0.057 0.000 2.202 110 I HA -0.298 3.872 4.170 0.000 0.000 0.242 110 I C 2.173 178.322 176.117 0.053 0.000 1.091 110 I CA 1.678 63.015 61.300 0.062 0.000 1.368 110 I CB -0.325 37.691 38.000 0.028 0.000 1.058 110 I HN 0.304 nan 8.210 nan 0.000 0.410 111 D N 1.047 121.456 120.400 0.015 0.000 2.144 111 D HA -0.169 4.471 4.640 0.000 0.000 0.199 111 D C 2.137 178.448 176.300 0.019 0.000 0.984 111 D CA 1.428 55.437 54.000 0.014 0.000 0.834 111 D CB 0.145 40.947 40.800 0.003 0.000 0.955 111 D HN 0.297 nan 8.370 nan 0.000 0.465 112 A N 0.336 123.162 122.820 0.011 0.000 1.929 112 A HA 0.152 4.472 4.320 0.000 0.000 0.216 112 A C 2.369 179.983 177.584 0.050 0.000 1.176 112 A CA 1.663 53.707 52.037 0.012 0.000 0.628 112 A CB -0.976 18.008 19.000 -0.027 0.000 0.816 112 A HN 0.324 nan 8.150 nan 0.000 0.444 113 A N -0.188 122.694 122.820 0.103 0.000 1.908 113 A HA -0.201 4.119 4.320 0.000 0.000 0.218 113 A C 2.279 179.904 177.584 0.068 0.000 1.181 113 A CA 1.778 53.891 52.037 0.126 0.000 0.627 113 A CB -0.497 18.633 19.000 0.215 0.000 0.818 113 A HN 0.526 nan 8.150 nan 0.000 0.445 114 R N -0.629 119.904 120.500 0.055 0.000 2.090 114 R HA -0.052 4.288 4.340 0.000 0.000 0.228 114 R C 2.382 178.700 176.300 0.029 0.000 1.110 114 R CA 1.188 57.309 56.100 0.034 0.000 0.973 114 R CB -0.201 30.116 30.300 0.028 0.000 0.869 114 R HN 0.521 nan 8.270 nan 0.000 0.440 115 R N -0.129 120.388 120.500 0.027 0.000 2.092 115 R HA -0.051 4.289 4.340 0.000 0.000 0.231 115 R C 2.221 178.536 176.300 0.026 0.000 1.119 115 R CA 1.724 57.837 56.100 0.022 0.000 0.970 115 R CB -0.065 30.244 30.300 0.014 0.000 0.864 115 R HN 0.294 nan 8.270 nan 0.000 0.440 116 S N -0.072 115.646 115.700 0.032 0.000 2.528 116 S HA -0.045 4.425 4.470 0.000 0.000 0.219 116 S C 0.348 174.977 174.600 0.047 0.000 0.985 116 S CA 0.337 58.558 58.200 0.035 0.000 0.914 116 S CB 0.153 63.374 63.200 0.035 0.000 0.776 116 S HN 0.276 nan 8.310 nan 0.000 0.526 117 D N 0.842 121.271 120.400 0.048 0.000 2.689 117 D HA -0.146 4.494 4.640 0.000 0.000 0.237 117 D C -0.047 176.297 176.300 0.073 0.000 1.148 117 D CA 0.879 54.914 54.000 0.059 0.000 0.656 117 D CB -1.667 39.189 40.800 0.094 0.000 1.050 117 D HN 0.632 nan 8.370 nan 0.000 0.426 118 V N -3.442 116.500 119.914 0.045 0.000 3.096 118 V HA 0.761 4.881 4.120 0.000 0.000 0.319 118 V C 0.762 176.850 176.094 -0.011 0.000 1.103 118 V CA -0.961 61.363 62.300 0.039 0.000 1.016 118 V CB 2.033 33.885 31.823 0.049 0.000 1.090 118 V HN -0.060 nan 8.190 nan 0.000 0.449 119 V N 3.228 123.115 119.914 -0.045 0.000 2.508 119 V HA 0.449 4.569 4.120 0.000 0.000 0.281 119 V C 0.727 176.842 176.094 0.034 0.000 1.041 119 V CA 0.634 62.893 62.300 -0.069 0.000 1.016 119 V CB 0.749 32.427 31.823 -0.242 0.000 0.984 119 V HN 1.232 nan 8.190 nan 0.000 0.478 120 S N 3.775 119.462 115.700 -0.023 0.000 2.638 120 S HA 0.949 5.419 4.470 0.000 0.000 0.298 120 S C -0.153 174.339 174.600 -0.180 0.000 1.111 120 S CA -0.193 57.841 58.200 -0.278 0.000 1.027 120 S CB 2.117 64.865 63.200 -0.755 0.000 1.064 120 S HN 1.197 nan 8.310 nan 0.000 0.525 121 G N 0.062 108.550 108.800 -0.519 0.000 2.720 121 G HA2 0.574 4.534 3.960 0.000 0.000 0.295 121 G HA3 0.574 4.534 3.960 0.000 0.000 0.295 121 G C -1.761 172.653 174.900 -0.811 0.000 1.437 121 G CA -0.656 44.229 45.100 -0.360 0.000 0.886 121 G HN 0.926 nan 8.290 nan 0.000 0.509 122 V N 0.285 119.888 119.914 -0.518 0.000 2.680 122 V HA 0.848 4.968 4.120 0.000 0.000 0.309 122 V C 1.022 176.813 176.094 -0.505 0.000 1.052 122 V CA -0.101 61.868 62.300 -0.553 0.000 0.908 122 V CB 1.698 33.423 31.823 -0.164 0.000 1.001 122 V HN 1.120 nan 8.190 nan 0.000 0.431 126 F N 2.151 122.095 119.950 -0.011 0.000 2.120 126 F HA 0.052 4.579 4.527 0.000 0.000 0.300 126 F C 2.448 178.227 175.800 -0.035 0.000 1.095 126 F CA 1.396 59.342 58.000 -0.091 0.000 1.249 126 F CB -0.393 38.475 39.000 -0.220 0.000 0.995 126 F HN 0.135 nan 8.300 nan 0.000 0.480 127 K N -0.574 119.908 120.400 0.137 0.000 2.160 127 K HA -0.199 4.121 4.320 0.000 0.000 0.206 127 K C 1.499 177.892 176.600 -0.345 0.000 1.047 127 K CA 1.601 57.761 56.287 -0.211 0.000 0.930 127 K CB -0.310 31.872 32.500 -0.531 0.000 0.720 127 K HN 0.254 nan 8.250 nan 0.000 0.450 128 F N 0.150 120.133 119.950 0.055 0.000 2.695 128 F HA 0.284 4.811 4.527 0.000 0.000 0.303 128 F C 0.704 176.525 175.800 0.036 0.000 1.091 128 F CA -0.500 57.532 58.000 0.054 0.000 1.300 128 F CB 0.164 39.228 39.000 0.107 0.000 1.071 128 F HN -0.121 nan 8.300 nan 0.000 0.578 129 A N 1.040 123.935 122.820 0.126 0.000 2.520 129 A HA 0.090 4.410 4.320 0.000 0.000 0.245 129 A C 1.789 179.405 177.584 0.053 0.000 1.072 129 A CA -0.276 51.792 52.037 0.053 0.000 0.761 129 A CB 0.091 19.071 19.000 -0.034 0.000 1.004 129 A HN 0.468 nan 8.150 nan 0.000 0.499 130 R N 2.662 123.195 120.500 0.055 0.000 2.113 130 R HA -0.159 4.181 4.340 0.000 0.000 0.244 130 R C -0.768 175.512 176.300 -0.033 0.000 1.142 130 R CA 2.337 58.452 56.100 0.025 0.000 0.953 130 R CB -0.886 29.436 30.300 0.037 0.000 0.860 130 R HN 0.684 nan 8.270 nan 0.000 0.438 131 P HA -0.083 nan 4.420 nan 0.000 0.219 131 P C 1.458 178.740 177.300 -0.030 0.000 1.150 131 P CA 1.046 64.104 63.100 -0.071 0.000 0.814 131 P CB -0.030 31.673 31.700 0.005 0.000 0.787 132 V N 0.909 120.847 119.914 0.040 0.000 2.358 132 V HA -0.201 3.919 4.120 0.000 0.000 0.246 132 V C 3.016 179.145 176.094 0.057 0.000 1.047 132 V CA 2.024 64.395 62.300 0.118 0.000 1.035 132 V CB -1.212 30.703 31.823 0.153 0.000 0.658 132 V HN 0.057 nan 8.190 nan 0.000 0.452 133 R N -0.020 120.468 120.500 -0.021 0.000 2.083 133 R HA -0.241 4.099 4.340 0.000 0.000 0.237 133 R C 2.386 178.631 176.300 -0.091 0.000 1.137 133 R CA 2.073 58.132 56.100 -0.069 0.000 0.951 133 R CB -0.326 29.948 30.300 -0.043 0.000 0.851 133 R HN 0.584 nan 8.270 nan 0.000 0.434 134 Q N -0.196 119.531 119.800 -0.122 0.000 2.112 134 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 134 Q C 2.097 178.004 176.000 -0.155 0.000 0.987 134 Q CA 1.707 57.397 55.803 -0.189 0.000 0.858 134 Q CB -0.136 28.407 28.738 -0.325 0.000 0.905 134 Q HN 0.250 nan 8.270 nan 0.000 0.420 135 L N 0.396 121.569 121.223 -0.083 0.000 2.083 135 L HA -0.183 4.157 4.340 0.000 0.000 0.209 135 L C 2.224 179.095 176.870 0.000 0.000 1.083 135 L CA 1.709 56.527 54.840 -0.037 0.000 0.752 135 L CB -0.335 41.748 42.059 0.039 0.000 0.899 135 L HN 0.098 nan 8.230 nan 0.000 0.433 136 R N -0.601 119.916 120.500 0.029 0.000 2.075 136 R HA -0.083 4.257 4.340 0.000 0.000 0.232 136 R C 0.852 177.052 176.300 -0.167 0.000 1.126 136 R CA 0.558 56.592 56.100 -0.111 0.000 0.963 136 R CB -0.296 29.841 30.300 -0.271 0.000 0.858 136 R HN 0.466 nan 8.270 nan 0.000 0.435 140 Q N 1.280 120.986 119.800 -0.155 0.000 2.451 140 Q HA 0.357 4.697 4.340 0.000 0.000 0.206 140 Q C 0.636 176.619 176.000 -0.027 0.000 0.947 140 Q CA 0.386 56.146 55.803 -0.071 0.000 0.937 140 Q CB 0.234 28.924 28.738 -0.080 0.000 1.025 140 Q HN 0.570 nan 8.270 nan 0.000 0.511 141 V N 1.730 121.631 119.914 -0.020 0.000 2.509 141 V HA 0.005 4.125 4.120 0.000 0.000 0.284 141 V C 1.237 177.388 176.094 0.096 0.000 1.047 141 V CA -0.194 62.124 62.300 0.030 0.000 0.952 141 V CB 1.508 33.346 31.823 0.025 0.000 0.988 141 V HN 0.144 nan 8.190 nan 0.000 0.469 142 D N 3.217 123.658 120.400 0.069 0.000 2.133 142 D HA -0.222 4.418 4.640 0.000 0.000 0.195 142 D C 1.841 178.196 176.300 0.091 0.000 0.997 142 D CA 1.921 55.964 54.000 0.072 0.000 0.840 142 D CB 0.336 41.162 40.800 0.044 0.000 0.947 142 D HN 0.761 nan 8.370 nan 0.000 0.452 143 E N -0.304 119.953 120.200 0.096 0.000 2.274 143 E HA -0.172 4.179 4.350 0.000 0.000 0.194 143 E C 1.985 178.655 176.600 0.117 0.000 0.996 143 E CA 0.291 56.742 56.400 0.086 0.000 0.840 143 E CB -0.789 28.955 29.700 0.074 0.000 0.772 143 E HN 0.467 nan 8.360 nan 0.000 0.491 144 F N 2.332 122.291 119.950 0.015 0.000 2.216 144 F HA 0.018 4.545 4.527 0.000 0.000 0.300 144 F C 1.477 177.288 175.800 0.018 0.000 1.085 144 F CA 1.476 59.487 58.000 0.017 0.000 1.326 144 F CB -0.083 38.926 39.000 0.014 0.000 1.027 144 F HN 0.236 nan 8.300 nan 0.000 0.497 145 G N 0.514 109.387 108.800 0.123 0.000 2.539 145 G HA2 -0.306 3.654 3.960 0.000 0.000 0.256 145 G HA3 -0.306 3.654 3.960 0.000 0.000 0.256 145 G C -0.403 174.576 174.900 0.133 0.000 1.233 145 G CA 0.080 45.209 45.100 0.049 0.000 0.936 145 G HN 0.464 nan 8.290 nan 0.000 0.571 146 E N -0.218 120.014 120.200 0.053 0.000 2.222 146 E HA 0.566 4.916 4.350 0.000 0.000 0.272 146 E C -0.269 176.403 176.600 0.121 0.000 0.982 146 E CA -0.332 56.140 56.400 0.120 0.000 0.842 146 E CB 1.179 30.923 29.700 0.074 0.000 1.144 146 E HN 0.426 nan 8.360 nan 0.000 0.397 147 T N 2.683 117.381 114.554 0.239 0.000 2.738 147 T HA 0.106 4.456 4.350 0.000 0.000 0.293 147 T C 0.989 175.760 174.700 0.119 0.000 0.913 147 T CA 0.033 62.272 62.100 0.231 0.000 1.103 147 T CB 0.088 69.105 68.868 0.249 0.000 0.880 147 T HN 0.343 nan 8.240 nan 0.000 0.526 148 L N 2.013 123.288 121.223 0.087 0.000 2.202 148 L HA 0.248 4.588 4.340 0.000 0.000 0.205 148 L C 0.806 177.779 176.870 0.172 0.000 1.083 148 L CA 0.665 55.565 54.840 0.101 0.000 0.790 148 L CB 0.042 42.139 42.059 0.063 0.000 0.942 148 L HN 0.632 nan 8.230 nan 0.000 0.452 149 H N -0.845 118.249 119.070 0.039 0.000 2.974 149 H HA 0.589 5.145 4.556 0.000 0.000 0.366 149 H C -1.419 173.923 175.328 0.023 0.000 1.155 149 H CA -0.803 55.269 56.048 0.040 0.000 1.186 149 H CB 1.468 31.244 29.762 0.023 0.000 1.799 149 H HN -0.115 nan 8.280 nan 0.000 0.541 150 I N 3.944 124.100 120.570 -0.690 0.000 2.447 150 I HA 0.275 4.445 4.170 0.000 0.000 0.287 150 I C -0.702 175.060 176.117 -0.590 0.000 1.023 150 I CA -0.542 60.468 61.300 -0.483 0.000 1.083 150 I CB 1.957 39.806 38.000 -0.253 0.000 1.245 150 I HN 0.492 nan 8.210 nan 0.000 0.434 151 Q N 6.913 126.519 119.800 -0.324 0.000 2.316 151 Q HA 0.730 5.070 4.340 0.000 0.000 0.264 151 Q C -1.883 174.063 176.000 -0.089 0.000 0.987 151 Q CA -0.701 55.023 55.803 -0.133 0.000 0.852 151 Q CB 1.786 30.528 28.738 0.007 0.000 1.287 151 Q HN 0.628 nan 8.270 nan 0.000 0.448 152 L N 3.738 124.953 121.223 -0.013 0.000 2.381 152 L HA 0.547 4.887 4.340 0.000 0.000 0.274 152 L C -0.931 175.958 176.870 0.032 0.000 0.988 152 L CA -0.765 54.096 54.840 0.035 0.000 0.824 152 L CB 1.955 44.126 42.059 0.186 0.000 1.263 152 L HN 0.588 nan 8.230 nan 0.000 0.410 153 N N 1.732 120.369 118.700 -0.105 0.000 2.442 153 N HA 0.288 5.028 4.740 0.000 0.000 0.274 153 N C -1.374 173.946 175.510 -0.317 0.000 1.002 153 N CA -0.521 52.387 53.050 -0.237 0.000 0.910 153 N CB 1.875 40.158 38.487 -0.340 0.000 1.244 153 N HN 0.663 nan 8.380 nan 0.000 0.492 154 H N 2.573 121.454 119.070 -0.316 0.000 2.991 154 H HA 0.277 4.833 4.556 0.000 0.000 0.304 154 H C -0.980 174.246 175.328 -0.171 0.000 1.040 154 H CA -0.597 55.438 56.048 -0.022 0.000 1.410 154 H CB 0.471 30.362 29.762 0.215 0.000 1.529 154 H HN 0.360 nan 8.280 nan 0.000 0.509 155 Y N 2.523 122.934 120.300 0.186 0.000 2.334 155 Y HA 0.651 5.201 4.550 0.000 0.000 0.328 155 Y C 0.205 176.283 175.900 0.296 0.000 1.130 155 Y CA -0.587 57.343 58.100 -0.282 0.000 1.163 155 Y CB 1.572 39.711 38.460 -0.535 0.000 1.207 155 Y HN 0.672 nan 8.280 nan 0.000 0.471 156 A N 1.523 124.640 122.820 0.495 0.000 2.588 156 A HA 0.539 4.859 4.320 0.000 0.000 0.290 156 A C -0.267 177.583 177.584 0.442 0.000 1.136 156 A CA -0.690 51.661 52.037 0.524 0.000 0.681 156 A CB 0.988 20.279 19.000 0.485 0.000 1.282 156 A HN 0.738 nan 8.150 nan 0.000 0.421 157 N N -0.434 118.465 118.700 0.333 0.000 2.227 157 N HA 0.157 4.897 4.740 0.000 0.000 0.196 157 N C 0.026 175.630 175.510 0.157 0.000 1.142 157 N CA 0.524 53.706 53.050 0.219 0.000 0.887 157 N CB 0.275 38.868 38.487 0.177 0.000 1.022 157 N HN 0.724 nan 8.380 nan 0.000 0.500 158 K N -1.121 119.390 120.400 0.186 0.000 2.522 158 K HA 0.566 4.886 4.320 0.000 0.000 0.275 158 K C -3.288 173.435 176.600 0.204 0.000 1.006 158 K CA -1.854 54.515 56.287 0.136 0.000 0.890 158 K CB 1.484 34.044 32.500 0.099 0.000 1.475 158 K HN -0.243 nan 8.250 nan 0.000 0.441 159 P HA 0.262 nan 4.420 nan 0.000 0.279 159 P C -0.651 176.668 177.300 0.032 0.000 1.239 159 P CA -0.536 62.590 63.100 0.044 0.000 0.789 159 P CB 0.793 32.473 31.700 -0.033 0.000 0.933 160 R N 0.927 121.429 120.500 0.002 0.000 2.432 160 R HA 0.531 4.871 4.340 0.000 0.000 0.260 160 R C 0.295 176.579 176.300 -0.026 0.000 0.935 160 R CA -0.037 56.055 56.100 -0.013 0.000 1.080 160 R CB 0.591 30.886 30.300 -0.008 0.000 1.155 160 R HN 0.545 nan 8.270 nan 0.000 0.531 161 A N 1.115 123.913 122.820 -0.038 0.000 2.594 161 A HA 0.595 4.915 4.320 0.000 0.000 0.291 161 A C -2.797 174.744 177.584 -0.072 0.000 1.105 161 A CA -1.706 50.302 52.037 -0.048 0.000 0.694 161 A CB 1.336 20.307 19.000 -0.049 0.000 1.291 161 A HN -0.157 nan 8.150 nan 0.000 0.410 162 P HA 0.442 nan 4.420 nan 0.000 0.269 162 P C -0.903 176.295 177.300 -0.171 0.000 1.209 162 P CA 0.153 63.203 63.100 -0.084 0.000 0.776 162 P CB 0.354 32.029 31.700 -0.041 0.000 0.876 163 L N 2.287 123.341 121.223 -0.282 0.000 2.322 163 L HA 0.452 4.792 4.340 0.000 0.000 0.269 163 L C 0.155 176.864 176.870 -0.270 0.000 1.012 163 L CA -0.747 53.738 54.840 -0.591 0.000 0.815 163 L CB 0.744 41.943 42.059 -1.433 0.000 1.295 163 L HN 0.542 nan 8.230 nan 0.000 0.438 164 W N 1.569 122.869 121.300 -0.001 0.000 5.271 164 W HA -0.218 4.442 4.660 0.000 0.000 0.364 164 W C 1.099 177.610 176.519 -0.012 0.000 1.342 164 W CA 0.882 58.221 57.345 -0.011 0.000 0.899 164 W CB -2.212 27.236 29.460 -0.021 0.000 2.450 164 W HN 1.036 nan 8.180 nan 0.000 1.508 165 G N -0.761 108.107 108.800 0.113 0.000 2.168 165 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 165 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 165 G C 0.306 175.247 174.900 0.068 0.000 0.977 165 G CA 0.275 45.419 45.100 0.074 0.000 0.659 165 G HN 0.321 nan 8.290 nan 0.000 0.533 166 L N 0.252 121.528 121.223 0.088 0.000 2.452 166 L HA 0.256 4.596 4.340 0.000 0.000 0.267 166 L C 1.361 178.251 176.870 0.034 0.000 1.188 166 L CA -0.431 54.452 54.840 0.071 0.000 0.821 166 L CB 0.383 42.505 42.059 0.105 0.000 1.102 166 L HN -0.037 nan 8.230 nan 0.000 0.470 167 D N -0.175 120.240 120.400 0.026 0.000 2.277 167 D HA -0.058 4.582 4.640 0.000 0.000 0.208 167 D C 0.742 177.048 176.300 0.010 0.000 0.962 167 D CA 0.741 54.749 54.000 0.013 0.000 0.865 167 D CB 0.399 41.206 40.800 0.011 0.000 0.939 167 D HN 0.391 nan 8.370 nan 0.000 0.510 168 S N -0.574 115.137 115.700 0.018 0.000 2.478 168 S HA 0.233 4.703 4.470 0.000 0.000 0.312 168 S C 1.059 175.672 174.600 0.021 0.000 1.094 168 S CA -0.588 57.623 58.200 0.018 0.000 1.081 168 S CB 1.556 64.771 63.200 0.025 0.000 1.007 168 S HN -0.133 nan 8.310 nan 0.000 0.475 169 T N 5.132 119.693 114.554 0.012 0.000 2.867 169 T HA -0.080 4.270 4.350 0.000 0.000 0.268 169 T C 1.697 176.437 174.700 0.066 0.000 1.057 169 T CA 1.339 63.449 62.100 0.017 0.000 1.136 169 T CB -0.316 68.550 68.868 -0.003 0.000 0.874 169 T HN 0.572 nan 8.240 nan 0.000 0.466 170 L N 1.561 122.823 121.223 0.065 0.000 2.027 170 L HA 0.093 4.433 4.340 0.000 0.000 0.206 170 L C 2.479 179.429 176.870 0.134 0.000 1.074 170 L CA 1.747 56.654 54.840 0.112 0.000 0.745 170 L CB -0.525 41.576 42.059 0.070 0.000 0.898 170 L HN 0.020 nan 8.230 nan 0.000 0.433 171 R N -0.970 119.577 120.500 0.077 0.000 2.120 171 R HA -0.126 4.214 4.340 0.000 0.000 0.234 171 R C 2.098 178.446 176.300 0.080 0.000 1.123 171 R CA 1.546 57.680 56.100 0.057 0.000 0.975 171 R CB -0.188 30.136 30.300 0.041 0.000 0.866 171 R HN 0.489 nan 8.270 nan 0.000 0.446 172 S N 0.499 116.254 115.700 0.092 0.000 2.368 172 S HA -0.150 4.320 4.470 0.000 0.000 0.225 172 S C 1.406 176.055 174.600 0.082 0.000 1.030 172 S CA 1.306 59.552 58.200 0.077 0.000 0.999 172 S CB -0.426 62.744 63.200 -0.050 0.000 0.844 172 S HN 0.434 nan 8.310 nan 0.000 0.459 173 F N 2.573 122.512 119.950 -0.019 0.000 2.134 173 F HA -0.018 4.509 4.527 0.000 0.000 0.299 173 F C 1.767 177.553 175.800 -0.024 0.000 1.097 173 F CA 1.119 59.106 58.000 -0.021 0.000 1.264 173 F CB -0.485 38.506 39.000 -0.016 0.000 1.001 173 F HN 0.073 nan 8.300 nan 0.000 0.479 174 L N -0.216 120.894 121.223 -0.188 0.000 2.083 174 L HA -0.227 4.113 4.340 0.000 0.000 0.209 174 L C 2.398 179.089 176.870 -0.298 0.000 1.083 174 L CA 1.298 55.958 54.840 -0.301 0.000 0.752 174 L CB -0.718 41.272 42.059 -0.115 0.000 0.899 174 L HN 0.248 nan 8.230 nan 0.000 0.433 175 L N -0.978 120.160 121.223 -0.141 0.000 2.209 175 L HA -0.005 4.335 4.340 0.000 0.000 0.207 175 L C 2.695 179.568 176.870 0.005 0.000 1.094 175 L CA 0.724 55.517 54.840 -0.078 0.000 0.790 175 L CB -0.490 41.616 42.059 0.079 0.000 0.932 175 L HN 0.150 nan 8.230 nan 0.000 0.447 176 A N -1.212 121.651 122.820 0.070 0.000 1.970 176 A HA -0.065 4.255 4.320 0.000 0.000 0.216 176 A C 2.118 179.674 177.584 -0.047 0.000 1.170 176 A CA 1.032 53.152 52.037 0.137 0.000 0.645 176 A CB 0.078 19.140 19.000 0.105 0.000 0.816 176 A HN 0.378 nan 8.150 nan 0.000 0.447 177 Q N -2.417 117.203 119.800 -0.298 0.000 2.462 177 Q HA 0.269 4.609 4.340 0.000 0.000 0.194 177 Q C 2.225 177.965 176.000 -0.433 0.000 0.694 177 Q CA 0.811 56.402 55.803 -0.352 0.000 0.873 177 Q CB -0.422 27.965 28.738 -0.586 0.000 1.261 177 Q HN 0.461 nan 8.270 nan 0.000 0.531 178 A N 1.722 124.078 122.820 -0.773 0.000 2.070 178 A HA -0.102 4.218 4.320 0.000 0.000 0.220 178 A C 1.980 179.402 177.584 -0.270 0.000 1.159 178 A CA 0.917 52.663 52.037 -0.486 0.000 0.656 178 A CB -0.830 17.883 19.000 -0.479 0.000 0.800 178 A HN 0.418 nan 8.150 nan 0.000 0.453 179 I N -0.959 119.408 120.570 -0.339 0.000 2.236 179 I HA -0.379 3.791 4.170 0.000 0.000 0.249 179 I C 2.201 178.135 176.117 -0.304 0.000 1.102 179 I CA 2.139 63.249 61.300 -0.317 0.000 1.365 179 I CB -0.186 37.602 38.000 -0.353 0.000 1.051 179 I HN 0.543 nan 8.210 nan 0.000 0.420 180 H N -0.151 118.738 119.070 -0.301 0.000 2.321 180 H HA -0.151 4.405 4.556 0.000 0.000 0.300 180 H C 2.320 177.393 175.328 -0.425 0.000 1.087 180 H CA 2.366 58.105 56.048 -0.515 0.000 1.319 180 H CB -0.195 28.835 29.762 -1.219 0.000 1.379 180 H HN 0.481 nan 8.280 nan 0.000 0.501 181 T N -1.305 113.163 114.554 -0.143 0.000 2.978 181 T HA 0.001 4.351 4.350 0.000 0.000 0.262 181 T C 2.051 176.784 174.700 0.055 0.000 1.063 181 T CA 0.638 62.728 62.100 -0.017 0.000 1.140 181 T CB -0.250 68.741 68.868 0.204 0.000 0.886 181 T HN 0.204 nan 8.240 nan 0.000 0.470 182 I N 2.197 122.778 120.570 0.019 0.000 2.226 182 I HA -0.142 4.028 4.170 0.000 0.000 0.245 182 I C 2.521 178.668 176.117 0.050 0.000 1.100 182 I CA 1.912 63.235 61.300 0.039 0.000 1.374 182 I CB -0.446 37.548 38.000 -0.011 0.000 1.057 182 I HN 0.268 nan 8.210 nan 0.000 0.413 183 D N 0.925 121.325 120.400 0.000 0.000 2.178 183 D HA -0.150 4.490 4.640 0.000 0.000 0.202 183 D C 2.251 178.568 176.300 0.028 0.000 0.974 183 D CA 1.020 55.024 54.000 0.007 0.000 0.841 183 D CB 0.036 40.819 40.800 -0.029 0.000 0.953 183 D HN 0.234 nan 8.370 nan 0.000 0.478 184 L N -0.006 121.254 121.223 0.062 0.000 2.093 184 L HA -0.092 4.248 4.340 0.000 0.000 0.208 184 L C 2.584 179.590 176.870 0.228 0.000 1.085 184 L CA 0.993 55.933 54.840 0.165 0.000 0.755 184 L CB -0.502 41.708 42.059 0.252 0.000 0.904 184 L HN 0.105 nan 8.230 nan 0.000 0.435 185 A N 0.378 123.302 122.820 0.173 0.000 1.908 185 A HA -0.204 4.116 4.320 0.000 0.000 0.218 185 A C 2.134 179.772 177.584 0.090 0.000 1.181 185 A CA 1.518 53.656 52.037 0.168 0.000 0.627 185 A CB -0.500 18.630 19.000 0.217 0.000 0.818 185 A HN 0.282 nan 8.150 nan 0.000 0.445 186 I N 0.130 120.782 120.570 0.136 0.000 2.315 186 I HA -0.156 4.014 4.170 0.000 0.000 0.248 186 I C 2.470 178.518 176.117 -0.114 0.000 1.117 186 I CA 1.922 63.294 61.300 0.120 0.000 1.404 186 I CB -2.031 36.060 38.000 0.151 0.000 1.071 186 I HN 0.255 nan 8.210 nan 0.000 0.419 187 T N 1.125 115.608 114.554 -0.118 0.000 2.708 187 T HA -0.147 4.203 4.350 0.000 0.000 0.266 187 T C 1.783 176.256 174.700 -0.380 0.000 1.037 187 T CA 1.550 63.489 62.100 -0.269 0.000 1.146 187 T CB -0.372 68.282 68.868 -0.357 0.000 0.865 187 T HN 0.121 nan 8.240 nan 0.000 0.435 188 F N 1.147 120.964 119.950 -0.222 0.000 2.335 188 F HA 0.239 4.766 4.527 0.000 0.000 0.296 188 F C 2.629 178.214 175.800 -0.358 0.000 1.091 188 F CA 0.354 58.217 58.000 -0.228 0.000 1.399 188 F CB -0.900 38.007 39.000 -0.154 0.000 1.067 188 F HN 0.198 nan 8.300 nan 0.000 0.520 189 G N -0.727 107.756 108.800 -0.528 0.000 2.476 189 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 189 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 189 G C -0.018 174.509 174.900 -0.622 0.000 1.164 189 G CA 1.153 45.537 45.100 -1.193 0.000 0.768 189 G HN 0.347 nan 8.290 nan 0.000 0.560 190 D N -0.720 119.436 120.400 -0.407 0.000 3.508 190 D HA 0.245 4.885 4.640 0.000 0.000 0.232 190 D C 0.333 176.597 176.300 -0.059 0.000 1.131 190 D CA 2.038 55.932 54.000 -0.176 0.000 1.040 190 D CB -1.263 39.448 40.800 -0.148 0.000 0.879 190 D HN 1.351 nan 8.370 nan 0.000 0.407 191 G N 1.918 110.735 108.800 0.029 0.000 2.369 191 G HA2 0.259 4.219 3.960 0.000 0.000 0.307 191 G HA3 0.259 4.219 3.960 0.000 0.000 0.307 191 G C -1.214 173.830 174.900 0.240 0.000 1.327 191 G CA -0.473 44.699 45.100 0.120 0.000 0.963 191 G HN 0.301 nan 8.290 nan 0.000 0.590 192 E N -0.235 120.082 120.200 0.194 0.000 2.283 192 E HA 0.418 4.768 4.350 0.000 0.000 0.278 192 E C -0.114 176.561 176.600 0.125 0.000 1.027 192 E CA -0.842 55.651 56.400 0.154 0.000 0.843 192 E CB 2.267 32.010 29.700 0.073 0.000 1.062 192 E HN 0.461 nan 8.360 nan 0.000 0.401 193 L N 3.485 124.721 121.223 0.022 0.000 2.513 193 L HA -0.039 4.301 4.340 0.000 0.000 0.272 193 L C 0.783 177.540 176.870 -0.187 0.000 1.187 193 L CA 0.686 55.354 54.840 -0.287 0.000 0.895 193 L CB 0.135 42.080 42.059 -0.191 0.000 1.147 193 L HN 0.483 nan 8.230 nan 0.000 0.483 194 R N 3.446 123.801 120.500 -0.242 0.000 2.310 194 R HA 0.305 4.645 4.340 0.000 0.000 0.199 194 R C 0.103 176.335 176.300 -0.113 0.000 0.891 194 R CA 0.231 56.258 56.100 -0.122 0.000 1.060 194 R CB 0.130 30.386 30.300 -0.073 0.000 1.188 194 R HN 0.698 nan 8.270 nan 0.000 0.607 195 R N 0.077 120.483 120.500 -0.157 0.000 2.626 195 R HA 0.460 4.800 4.340 0.000 0.000 0.274 195 R C -1.775 174.455 176.300 -0.118 0.000 1.031 195 R CA -0.399 55.639 56.100 -0.103 0.000 0.898 195 R CB 2.113 32.376 30.300 -0.062 0.000 1.222 195 R HN -0.173 nan 8.270 nan 0.000 0.455 196 V N 3.635 123.506 119.914 -0.072 0.000 2.577 196 V HA 0.428 4.548 4.120 0.000 0.000 0.303 196 V C -0.782 175.301 176.094 -0.019 0.000 1.042 196 V CA -0.691 61.579 62.300 -0.051 0.000 0.872 196 V CB 1.890 33.685 31.823 -0.047 0.000 0.998 196 V HN 0.788 nan 8.190 nan 0.000 0.423 197 Q N 2.144 121.943 119.800 -0.002 0.000 2.413 197 Q HA 0.886 5.226 4.340 0.000 0.000 0.276 197 Q C -0.750 175.264 176.000 0.025 0.000 1.099 197 Q CA -0.582 55.227 55.803 0.011 0.000 0.814 197 Q CB 2.732 31.479 28.738 0.016 0.000 1.379 197 Q HN 0.963 nan 8.270 nan 0.000 0.436 198 S N -0.290 115.427 115.700 0.028 0.000 2.587 198 S HA 0.822 5.292 4.470 0.000 0.000 0.269 198 S C -1.307 173.315 174.600 0.036 0.000 1.154 198 S CA -0.604 57.619 58.200 0.038 0.000 0.824 198 S CB 1.561 64.784 63.200 0.037 0.000 1.118 198 S HN 0.761 nan 8.310 nan 0.000 0.462 199 S N -0.146 115.581 115.700 0.044 0.000 2.547 199 S HA 0.780 5.250 4.470 0.000 0.000 0.270 199 S C -1.666 172.958 174.600 0.041 0.000 1.150 199 S CA -0.765 57.457 58.200 0.036 0.000 0.850 199 S CB 1.279 64.497 63.200 0.031 0.000 1.118 199 S HN 1.400 nan 8.310 nan 0.000 0.461 200 V N 1.994 121.925 119.914 0.028 0.000 2.577 200 V HA 0.527 4.647 4.120 0.000 0.000 0.303 200 V C -0.753 175.345 176.094 0.006 0.000 1.042 200 V CA -0.472 61.841 62.300 0.021 0.000 0.872 200 V CB 1.595 33.430 31.823 0.021 0.000 0.998 200 V HN 0.958 nan 8.190 nan 0.000 0.423 201 Q N 3.667 123.466 119.800 -0.002 0.000 2.309 201 Q HA 0.692 5.032 4.340 0.000 0.000 0.264 201 Q C -0.749 175.238 176.000 -0.021 0.000 1.008 201 Q CA -0.705 55.092 55.803 -0.009 0.000 0.853 201 Q CB 2.834 31.567 28.738 -0.010 0.000 1.314 201 Q HN 0.588 nan 8.270 nan 0.000 0.448 202 R N 1.001 121.494 120.500 -0.013 0.000 2.740 202 R HA 0.475 4.815 4.340 0.000 0.000 0.282 202 R C -1.119 175.199 176.300 0.029 0.000 0.969 202 R CA -0.746 55.344 56.100 -0.015 0.000 0.918 202 R CB 1.715 31.995 30.300 -0.032 0.000 1.175 202 R HN 0.559 nan 8.270 nan 0.000 0.464 203 H N 2.847 121.868 119.070 -0.082 0.000 3.096 203 H HA 0.102 4.658 4.556 0.000 0.000 0.335 203 H C -0.635 174.647 175.328 -0.075 0.000 0.990 203 H CA -0.163 55.838 56.048 -0.078 0.000 1.393 203 H CB 0.765 30.472 29.762 -0.091 0.000 1.742 203 H HN 0.707 nan 8.280 nan 0.000 0.501 204 D N 2.291 122.450 120.400 -0.401 0.000 3.771 204 D HA -0.279 4.361 4.640 0.000 0.000 0.145 204 D C 0.821 177.059 176.300 -0.102 0.000 0.892 204 D CA 2.179 56.047 54.000 -0.221 0.000 1.080 204 D CB -0.742 39.969 40.800 -0.149 0.000 0.498 204 D HN 0.820 nan 8.370 nan 0.000 0.499 205 D N 0.681 121.046 120.400 -0.059 0.000 2.342 205 D HA 0.447 5.087 4.640 0.000 0.000 0.221 205 D C 0.181 176.453 176.300 -0.047 0.000 1.101 205 D CA 0.318 54.289 54.000 -0.048 0.000 0.837 205 D CB -0.227 40.551 40.800 -0.037 0.000 0.938 205 D HN 0.526 nan 8.370 nan 0.000 0.508 206 A N 0.304 123.098 122.820 -0.043 0.000 2.306 206 A HA 0.733 5.053 4.320 0.000 0.000 0.330 206 A C -0.659 176.865 177.584 -0.101 0.000 1.146 206 A CA -0.656 51.336 52.037 -0.074 0.000 0.827 206 A CB 0.972 19.927 19.000 -0.075 0.000 1.178 206 A HN 0.221 nan 8.150 nan 0.000 0.490 207 L N 0.992 122.111 121.223 -0.174 0.000 2.371 207 L HA 0.635 4.975 4.340 0.000 0.000 0.262 207 L C -0.987 175.763 176.870 -0.201 0.000 1.006 207 L CA -0.340 54.383 54.840 -0.194 0.000 0.818 207 L CB 2.186 44.069 42.059 -0.294 0.000 1.354 207 L HN 0.588 nan 8.230 nan 0.000 0.415 208 I N 2.254 122.757 120.570 -0.112 0.000 2.468 208 I HA 0.402 4.572 4.170 0.000 0.000 0.285 208 I C -0.958 175.173 176.117 0.023 0.000 1.039 208 I CA -0.682 60.610 61.300 -0.014 0.000 1.074 208 I CB 2.152 40.151 38.000 -0.002 0.000 1.228 208 I HN 0.148 nan 8.210 nan 0.000 0.436 209 V N 6.404 126.365 119.914 0.079 0.000 2.459 209 V HA 0.537 4.657 4.120 0.000 0.000 0.295 209 V C 0.033 176.216 176.094 0.148 0.000 1.029 209 V CA -0.703 61.668 62.300 0.119 0.000 0.874 209 V CB 1.864 33.809 31.823 0.204 0.000 0.985 209 V HN 0.587 nan 8.190 nan 0.000 0.438 210 R N 3.144 123.713 120.500 0.115 0.000 2.393 210 R HA 0.794 5.134 4.340 0.000 0.000 0.315 210 R C -0.639 175.720 176.300 0.098 0.000 0.952 210 R CA -0.336 55.831 56.100 0.113 0.000 0.842 210 R CB 2.034 32.391 30.300 0.094 0.000 1.163 210 R HN 0.814 nan 8.270 nan 0.000 0.450 211 A N 3.443 126.325 122.820 0.104 0.000 2.356 211 A HA 0.541 4.861 4.320 0.000 0.000 0.310 211 A C -0.790 176.848 177.584 0.091 0.000 1.075 211 A CA -0.747 51.341 52.037 0.085 0.000 0.746 211 A CB 1.352 20.401 19.000 0.081 0.000 1.221 211 A HN 0.581 nan 8.150 nan 0.000 0.443 215 F N 0.998 120.975 119.950 0.046 0.000 2.523 215 F HA 0.523 5.050 4.527 0.000 0.000 0.329 215 F C 1.877 177.698 175.800 0.035 0.000 1.061 215 F CA 0.347 58.371 58.000 0.039 0.000 0.967 215 F CB 2.299 41.325 39.000 0.044 0.000 1.218 215 F HN 0.739 nan 8.300 nan 0.000 0.480 216 S N -0.581 115.237 115.700 0.197 0.000 2.399 216 S HA -0.196 4.274 4.470 0.000 0.000 0.231 216 S C 1.936 176.608 174.600 0.120 0.000 1.022 216 S CA 1.229 59.499 58.200 0.115 0.000 0.983 216 S CB -1.008 62.243 63.200 0.085 0.000 0.803 216 S HN 0.699 nan 8.310 nan 0.000 0.480 217 S N 0.948 116.738 115.700 0.151 0.000 2.528 217 S HA 0.204 4.674 4.470 0.000 0.000 0.244 217 S C 1.808 176.473 174.600 0.108 0.000 0.982 217 S CA 1.102 59.368 58.200 0.110 0.000 0.953 217 S CB -1.150 62.104 63.200 0.089 0.000 0.754 217 S HN 1.562 nan 8.310 nan 0.000 0.529 218 G N 0.767 109.646 108.800 0.132 0.000 2.284 218 G HA2 -0.118 3.842 3.960 0.000 0.000 0.230 218 G HA3 -0.118 3.842 3.960 0.000 0.000 0.230 218 G C 0.342 175.330 174.900 0.147 0.000 1.021 218 G CA -0.061 45.107 45.100 0.114 0.000 0.619 218 G HN 1.443 nan 8.290 nan 0.000 0.510 219 A N 0.812 123.737 122.820 0.175 0.000 2.520 219 A HA 0.600 4.920 4.320 0.000 0.000 0.235 219 A C 0.888 178.660 177.584 0.314 0.000 1.065 219 A CA 1.750 53.904 52.037 0.195 0.000 0.764 219 A CB 0.084 19.151 19.000 0.112 0.000 1.002 219 A HN 1.918 nan 8.150 nan 0.000 0.502 220 T N -1.224 113.508 114.554 0.296 0.000 2.908 220 T HA 0.797 5.147 4.350 0.000 0.000 0.290 220 T C -0.455 174.410 174.700 0.274 0.000 1.034 220 T CA -0.095 62.215 62.100 0.349 0.000 1.010 220 T CB 1.864 70.930 68.868 0.329 0.000 1.068 220 T HN 1.813 nan 8.240 nan 0.000 0.481 221 A N 1.297 124.279 122.820 0.270 0.000 2.414 221 A HA 0.796 5.116 4.320 0.000 0.000 0.306 221 A C -0.436 177.236 177.584 0.146 0.000 1.054 221 A CA -0.875 51.222 52.037 0.100 0.000 0.724 221 A CB 1.689 20.816 19.000 0.212 0.000 1.267 221 A HN 0.843 nan 8.150 nan 0.000 0.418 222 S N 0.738 116.491 115.700 0.088 0.000 2.561 222 S HA 0.607 5.077 4.470 0.000 0.000 0.303 222 S C -1.098 173.571 174.600 0.114 0.000 1.110 222 S CA -0.390 57.902 58.200 0.154 0.000 1.034 222 S CB 1.285 64.628 63.200 0.238 0.000 1.010 222 S HN 0.963 nan 8.310 nan 0.000 0.482 223 L N 4.138 125.437 121.223 0.126 0.000 2.333 223 L HA 0.777 5.117 4.340 0.000 0.000 0.280 223 L C -1.418 175.543 176.870 0.151 0.000 1.004 223 L CA -0.749 54.173 54.840 0.137 0.000 0.820 223 L CB 1.389 43.536 42.059 0.146 0.000 1.247 223 L HN 0.601 nan 8.230 nan 0.000 0.416 224 L N 5.705 127.023 121.223 0.158 0.000 2.305 224 L HA 0.964 5.304 4.340 0.000 0.000 0.284 224 L C -0.718 176.285 176.870 0.222 0.000 1.013 224 L CA 0.051 55.009 54.840 0.195 0.000 0.819 224 L CB 1.043 43.229 42.059 0.211 0.000 1.227 224 L HN 0.853 nan 8.230 nan 0.000 0.417 225 A N 3.002 125.990 122.820 0.280 0.000 2.556 225 A HA 1.026 5.346 4.320 0.000 0.000 0.294 225 A C -0.325 177.481 177.584 0.369 0.000 1.091 225 A CA 0.018 52.264 52.037 0.348 0.000 0.704 225 A CB 1.550 20.784 19.000 0.391 0.000 1.300 225 A HN 1.435 nan 8.150 nan 0.000 0.406 226 G N -1.281 107.738 108.800 0.364 0.000 2.327 226 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 226 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 226 G C 0.083 175.028 174.900 0.075 0.000 1.290 226 G CA 0.862 45.857 45.100 -0.176 0.000 0.857 226 G HN 1.769 nan 8.290 nan 0.000 0.520 227 T N -2.820 111.649 114.554 -0.142 0.000 3.044 227 T HA 0.371 4.721 4.350 0.000 0.000 0.260 227 T C 1.429 176.137 174.700 0.014 0.000 1.019 227 T CA 1.189 63.313 62.100 0.040 0.000 0.921 227 T CB 0.576 69.388 68.868 -0.094 0.000 1.053 227 T HN 1.220 nan 8.240 nan 0.000 0.533 228 S N 1.078 116.647 115.700 -0.218 0.000 2.994 228 S HA 0.490 4.960 4.470 0.000 0.000 0.247 228 S C -0.876 173.191 174.600 -0.888 0.000 1.323 228 S CA -0.833 57.048 58.200 -0.531 0.000 1.246 228 S CB -1.211 61.640 63.200 -0.583 0.000 0.994 228 S HN 0.442 nan 8.310 nan 0.000 0.484 229 F N -0.025 119.885 119.950 -0.066 0.000 2.662 229 F HA 0.454 4.981 4.527 0.000 0.000 0.312 229 F C -1.887 173.817 175.800 -0.160 0.000 1.113 229 F CA -2.027 55.891 58.000 -0.137 0.000 0.951 229 F CB 1.009 39.963 39.000 -0.076 0.000 1.344 229 F HN -0.092 nan 8.300 nan 0.000 0.462 230 P HA -0.031 nan 4.420 nan 0.000 0.220 230 P C -1.118 176.093 177.300 -0.148 0.000 1.152 230 P CA 1.562 64.493 63.100 -0.283 0.000 0.812 230 P CB 0.124 31.453 31.700 -0.619 0.000 0.792 231 Y N -4.353 116.085 120.300 0.230 0.000 2.689 231 Y HA 0.520 5.070 4.550 0.000 0.000 0.333 231 Y C -0.717 175.387 175.900 0.340 0.000 1.208 231 Y CA -2.974 55.274 58.100 0.248 0.000 1.055 231 Y CB -0.379 38.186 38.460 0.176 0.000 1.304 231 Y HN -0.268 nan 8.280 nan 0.000 0.455 232 F N 2.626 122.859 119.950 0.472 0.000 2.543 232 F HA 0.495 5.022 4.527 0.000 0.000 0.375 232 F C -0.371 175.683 175.800 0.423 0.000 1.075 232 F CA 0.137 58.385 58.000 0.414 0.000 1.225 232 F CB 0.233 39.434 39.000 0.334 0.000 1.099 232 F HN 0.564 nan 8.300 nan 0.000 0.561 233 E N 5.602 125.749 120.200 -0.089 0.000 2.433 233 E HA 0.394 4.744 4.350 0.000 0.000 0.278 233 E C -2.084 174.403 176.600 -0.187 0.000 0.976 233 E CA -0.818 55.435 56.400 -0.244 0.000 0.793 233 E CB 2.967 32.805 29.700 0.230 0.000 1.311 233 E HN 0.517 nan 8.360 nan 0.000 0.460 234 F N 1.498 121.242 119.950 -0.344 0.000 2.605 234 F HA 0.392 4.919 4.527 0.000 0.000 0.320 234 F C -1.711 173.992 175.800 -0.161 0.000 1.159 234 F CA -0.439 57.412 58.000 -0.248 0.000 0.999 234 F CB 1.288 40.219 39.000 -0.114 0.000 1.258 234 F HN 0.250 nan 8.300 nan 0.000 0.464 238 L N 1.557 122.734 121.223 -0.077 0.000 2.386 238 L HA 0.621 4.961 4.340 0.000 0.000 0.271 238 L C -0.810 176.092 176.870 0.052 0.000 0.993 238 L CA -1.312 53.516 54.840 -0.020 0.000 0.819 238 L CB 2.099 44.191 42.059 0.055 0.000 1.294 238 L HN 0.269 nan 8.230 nan 0.000 0.414 239 V N 1.436 121.379 119.914 0.048 0.000 2.384 239 V HA 0.450 4.570 4.120 0.000 0.000 0.287 239 V C 0.248 176.300 176.094 -0.071 0.000 1.020 239 V CA -0.432 61.871 62.300 0.004 0.000 0.850 239 V CB 1.488 33.344 31.823 0.055 0.000 0.987 239 V HN 0.909 nan 8.190 nan 0.000 0.436 240 S N 2.717 118.256 115.700 -0.270 0.000 2.718 240 S HA 0.358 4.828 4.470 0.000 0.000 0.300 240 S C 1.196 175.631 174.600 -0.275 0.000 1.117 240 S CA 0.080 57.999 58.200 -0.469 0.000 1.002 240 S CB 1.736 64.106 63.200 -1.383 0.000 1.092 240 S HN 0.933 nan 8.310 nan 0.000 0.542 241 S N 0.381 115.956 115.700 -0.209 0.000 2.547 241 S HA -0.059 4.411 4.470 0.000 0.000 0.235 241 S C 1.294 175.823 174.600 -0.118 0.000 0.980 241 S CA 0.628 58.760 58.200 -0.113 0.000 0.941 241 S CB -0.927 62.238 63.200 -0.059 0.000 0.763 241 S HN 1.107 nan 8.310 nan 0.000 0.532 242 S N 0.250 115.841 115.700 -0.182 0.000 2.622 242 S HA 0.384 4.854 4.470 0.000 0.000 0.236 242 S C 0.418 174.951 174.600 -0.111 0.000 0.956 242 S CA -0.035 58.091 58.200 -0.123 0.000 0.971 242 S CB -0.582 62.550 63.200 -0.112 0.000 0.782 242 S HN 0.375 nan 8.310 nan 0.000 0.468 243 S N 0.667 116.296 115.700 -0.119 0.000 3.641 243 S HA -0.136 4.334 4.470 0.000 0.000 0.346 243 S C 0.159 174.712 174.600 -0.078 0.000 1.074 243 S CA 0.983 59.134 58.200 -0.083 0.000 1.026 243 S CB -2.351 60.823 63.200 -0.043 0.000 0.908 243 S HN 0.796 nan 8.310 nan 0.000 0.479 244 T N 1.888 116.351 114.554 -0.152 0.000 2.799 244 T HA 0.590 4.940 4.350 0.000 0.000 0.286 244 T C -0.158 174.501 174.700 -0.069 0.000 0.973 244 T CA -0.466 61.574 62.100 -0.101 0.000 1.035 244 T CB 1.378 70.136 68.868 -0.183 0.000 0.932 244 T HN 0.322 nan 8.240 nan 0.000 0.469 245 L N 4.995 126.243 121.223 0.041 0.000 2.333 245 L HA 0.728 5.068 4.340 0.000 0.000 0.280 245 L C -1.179 175.799 176.870 0.180 0.000 1.004 245 L CA -0.537 54.337 54.840 0.057 0.000 0.820 245 L CB 1.384 43.413 42.059 -0.051 0.000 1.247 245 L HN 0.431 nan 8.230 nan 0.000 0.416 246 V N 4.449 124.451 119.914 0.146 0.000 2.448 246 V HA 0.550 4.670 4.120 0.000 0.000 0.295 246 V C -0.474 175.658 176.094 0.063 0.000 1.025 246 V CA -0.629 61.749 62.300 0.131 0.000 0.859 246 V CB 1.596 33.496 31.823 0.128 0.000 0.988 246 V HN 0.784 nan 8.190 nan 0.000 0.431 247 E N 3.881 124.121 120.200 0.067 0.000 2.187 247 E HA 0.617 4.967 4.350 0.000 0.000 0.268 247 E C -1.414 175.179 176.600 -0.012 0.000 0.896 247 E CA -0.905 55.506 56.400 0.019 0.000 0.766 247 E CB 2.832 32.575 29.700 0.072 0.000 1.142 247 E HN 0.426 nan 8.360 nan 0.000 0.408 248 L N 3.215 124.398 121.223 -0.066 0.000 2.372 248 L HA 0.392 4.732 4.340 0.000 0.000 0.273 248 L C -1.594 175.216 176.870 -0.100 0.000 0.989 248 L CA -0.569 54.237 54.840 -0.056 0.000 0.841 248 L CB 1.245 43.271 42.059 -0.054 0.000 1.225 248 L HN 0.348 nan 8.230 nan 0.000 0.414 249 D N 5.011 125.398 120.400 -0.021 0.000 2.392 249 D HA 0.327 4.968 4.640 0.000 0.000 0.228 249 D C 0.335 176.662 176.300 0.044 0.000 1.074 249 D CA 0.156 54.144 54.000 -0.021 0.000 0.838 249 D CB 1.010 41.828 40.800 0.031 0.000 1.067 249 D HN 0.625 nan 8.370 nan 0.000 0.511 250 N N 2.241 120.928 118.700 -0.021 0.000 2.741 250 N HA -0.217 4.523 4.740 0.000 0.000 0.251 250 N C 0.034 175.612 175.510 0.113 0.000 1.112 250 N CA 0.206 53.271 53.050 0.025 0.000 0.750 250 N CB -0.481 38.020 38.487 0.024 0.000 1.119 250 N HN 0.584 nan 8.380 nan 0.000 0.561 251 L N -3.030 118.275 121.223 0.138 0.000 4.001 251 L HA -0.294 4.046 4.340 0.000 0.000 0.413 251 L C 0.998 178.020 176.870 0.254 0.000 1.185 251 L CA 1.356 56.288 54.840 0.153 0.000 0.963 251 L CB -1.744 40.361 42.059 0.076 0.000 1.976 251 L HN 0.560 nan 8.230 nan 0.000 0.939 252 W N 1.408 122.733 121.300 0.042 0.000 3.797 252 W HA 0.135 4.795 4.660 0.000 0.000 0.217 252 W C 0.720 177.318 176.519 0.131 0.000 0.934 252 W CA 1.062 58.445 57.345 0.063 0.000 2.464 252 W CB 0.258 29.721 29.460 0.006 0.000 1.165 252 W HN 0.301 nan 8.180 nan 0.000 0.677 253 N N 1.722 120.504 118.700 0.137 0.000 2.405 253 N HA 0.382 5.122 4.740 0.000 0.000 0.299 253 N C -1.050 174.519 175.510 0.099 0.000 1.075 253 N CA -0.202 52.865 53.050 0.029 0.000 0.884 253 N CB 2.197 40.727 38.487 0.070 0.000 1.194 253 N HN 0.048 nan 8.380 nan 0.000 0.491 254 I N 0.666 121.321 120.570 0.141 0.000 2.460 254 I HA 0.275 4.445 4.170 0.000 0.000 0.298 254 I C -0.182 175.971 176.117 0.059 0.000 0.989 254 I CA -0.577 60.777 61.300 0.089 0.000 1.173 254 I CB 1.998 40.038 38.000 0.066 0.000 1.338 254 I HN 0.453 nan 8.210 nan 0.000 0.456 255 T N 6.551 121.112 114.554 0.013 0.000 2.841 255 T HA 0.512 4.862 4.350 0.000 0.000 0.285 255 T C -0.682 173.953 174.700 -0.109 0.000 0.991 255 T CA -0.440 61.614 62.100 -0.077 0.000 0.966 255 T CB 1.645 70.461 68.868 -0.087 0.000 0.962 255 T HN 0.342 nan 8.240 nan 0.000 0.438 256 L N 4.423 125.521 121.223 -0.208 0.000 2.342 256 L HA 0.459 4.799 4.340 0.000 0.000 0.276 256 L C -0.700 176.024 176.870 -0.244 0.000 0.997 256 L CA -0.608 54.157 54.840 -0.125 0.000 0.838 256 L CB 0.505 42.539 42.059 -0.042 0.000 1.224 256 L HN 0.699 nan 8.230 nan 0.000 0.416 257 H N 4.914 123.964 119.070 -0.034 0.000 2.488 257 H HA 0.451 5.007 4.556 0.000 0.000 0.322 257 H C -0.940 174.385 175.328 -0.005 0.000 1.078 257 H CA -0.544 55.482 56.048 -0.036 0.000 1.260 257 H CB 1.357 31.104 29.762 -0.025 0.000 1.425 257 H HN 0.639 nan 8.280 nan 0.000 0.471 258 E N 2.572 122.842 120.200 0.117 0.000 2.392 258 E HA 0.382 4.732 4.350 0.000 0.000 0.279 258 E C -3.199 173.472 176.600 0.119 0.000 0.964 258 E CA -2.463 54.002 56.400 0.108 0.000 0.777 258 E CB 1.530 31.303 29.700 0.122 0.000 1.249 258 E HN 0.175 nan 8.360 nan 0.000 0.449 259 P HA -0.041 nan 4.420 nan 0.000 0.262 259 P C -0.730 176.632 177.300 0.103 0.000 1.182 259 P CA 0.578 63.727 63.100 0.081 0.000 0.761 259 P CB 0.148 31.876 31.700 0.047 0.000 0.795 260 E N -1.439 118.829 120.200 0.114 0.000 2.868 260 E HA -0.288 4.062 4.350 0.000 0.000 0.278 260 E C 0.023 176.692 176.600 0.115 0.000 1.009 260 E CA 0.248 56.708 56.400 0.101 0.000 0.856 260 E CB -2.205 27.527 29.700 0.055 0.000 1.428 260 E HN 0.670 nan 8.360 nan 0.000 0.423 261 H N 0.163 119.284 119.070 0.084 0.000 2.897 261 H HA 0.401 4.957 4.556 0.000 0.000 0.347 261 H C 0.083 175.454 175.328 0.071 0.000 1.068 261 H CA 1.110 57.209 56.048 0.086 0.000 1.426 261 H CB 0.633 30.471 29.762 0.126 0.000 1.410 261 H HN 0.304 nan 8.280 nan 0.000 0.597 262 A N 3.199 125.824 122.820 -0.325 0.000 2.515 262 A HA 0.618 4.938 4.320 0.000 0.000 0.296 262 A C -0.464 176.885 177.584 -0.392 0.000 1.094 262 A CA -0.182 51.682 52.037 -0.288 0.000 0.718 262 A CB 1.286 20.152 19.000 -0.223 0.000 1.307 262 A HN 0.820 nan 8.150 nan 0.000 0.408 263 T N -1.877 112.379 114.554 -0.496 0.000 2.930 263 T HA 0.532 4.882 4.350 0.000 0.000 0.290 263 T C 0.670 175.177 174.700 -0.321 0.000 1.052 263 T CA -0.731 61.110 62.100 -0.431 0.000 1.017 263 T CB 1.511 69.987 68.868 -0.653 0.000 1.137 263 T HN 0.593 nan 8.240 nan 0.000 0.511 264 R N 0.361 120.727 120.500 -0.223 0.000 2.090 264 R HA 0.058 4.398 4.340 0.000 0.000 0.228 264 R C -0.705 175.504 176.300 -0.152 0.000 1.110 264 R CA 1.072 57.076 56.100 -0.159 0.000 0.973 264 R CB -1.455 28.779 30.300 -0.111 0.000 0.869 264 R HN 0.540 nan 8.270 nan 0.000 0.440 265 P HA -0.049 nan 4.420 nan 0.000 0.226 265 P C 0.869 178.084 177.300 -0.141 0.000 1.153 265 P CA 1.271 64.295 63.100 -0.127 0.000 0.777 265 P CB 0.206 31.842 31.700 -0.106 0.000 0.794 266 T N -6.184 108.230 114.554 -0.235 0.000 2.959 266 T HA 0.470 4.820 4.350 0.000 0.000 0.254 266 T C 1.044 175.650 174.700 -0.157 0.000 1.003 266 T CA 0.378 62.360 62.100 -0.196 0.000 0.950 266 T CB -0.219 68.472 68.868 -0.294 0.000 1.090 266 T HN 0.241 nan 8.240 nan 0.000 0.503 267 G N 1.585 110.273 108.800 -0.187 0.000 2.750 267 G HA2 0.171 4.131 3.960 0.000 0.000 0.228 267 G HA3 0.171 4.131 3.960 0.000 0.000 0.228 267 G C 0.188 175.003 174.900 -0.141 0.000 1.367 267 G CA -0.365 44.655 45.100 -0.133 0.000 0.871 267 G HN 1.334 nan 8.290 nan 0.000 0.560 268 A N 0.204 122.985 122.820 -0.065 0.000 3.026 268 A HA 0.724 5.044 4.320 0.000 0.000 0.272 268 A C 1.043 178.673 177.584 0.077 0.000 1.782 268 A CA 1.497 53.530 52.037 -0.007 0.000 1.451 268 A CB -1.012 17.992 19.000 0.007 0.000 1.081 268 A HN 2.403 nan 8.150 nan 0.000 0.611 269 A N 1.555 124.464 122.820 0.148 0.000 2.316 269 A HA 0.578 4.898 4.320 0.000 0.000 0.284 269 A C 0.558 178.358 177.584 0.359 0.000 1.115 269 A CA -0.683 51.516 52.037 0.269 0.000 0.812 269 A CB 0.246 19.451 19.000 0.342 0.000 1.064 269 A HN 0.638 nan 8.150 nan 0.000 0.489 270 K N 0.993 121.519 120.400 0.210 0.000 2.530 270 K HA -0.018 4.302 4.320 0.000 0.000 0.280 270 K C 0.663 177.330 176.600 0.111 0.000 1.004 270 K CA 1.289 57.659 56.287 0.139 0.000 1.071 270 K CB -0.312 32.236 32.500 0.079 0.000 0.876 270 K HN 0.726 nan 8.250 nan 0.000 0.487 271 R N 1.125 121.672 120.500 0.079 0.000 3.892 271 R HA -0.196 4.144 4.340 0.000 0.000 0.441 271 R C -0.780 175.454 176.300 -0.110 0.000 1.052 271 R CA 1.071 57.156 56.100 -0.024 0.000 1.190 271 R CB -2.008 28.234 30.300 -0.097 0.000 1.808 271 R HN 0.623 nan 8.270 nan 0.000 0.538 272 W N 3.407 124.743 121.300 0.060 0.000 2.253 272 W HA 0.167 4.827 4.660 0.000 0.000 0.322 272 W C 1.367 177.880 176.519 -0.010 0.000 1.342 272 W CA -0.085 57.303 57.345 0.072 0.000 1.218 272 W CB 0.410 29.962 29.460 0.153 0.000 1.205 272 W HN 0.041 nan 8.180 nan 0.000 0.551 273 R N 2.388 122.911 120.500 0.039 0.000 2.902 273 R HA 0.835 5.175 4.340 0.000 0.000 0.258 273 R C -0.080 175.896 176.300 -0.539 0.000 1.071 273 R CA -1.016 54.876 56.100 -0.348 0.000 1.024 273 R CB 0.293 30.351 30.300 -0.404 0.000 1.184 273 R HN 0.573 nan 8.270 nan 0.000 0.492 274 G N -0.460 107.847 108.800 -0.821 0.000 2.372 274 G HA2 0.541 4.501 3.960 0.000 0.000 0.283 274 G HA3 0.541 4.501 3.960 0.000 0.000 0.283 274 G C -1.005 173.829 174.900 -0.110 0.000 1.177 274 G CA -0.359 44.568 45.100 -0.289 0.000 0.842 274 G HN 0.747 nan 8.290 nan 0.000 0.503 275 A N 1.527 124.356 122.820 0.015 0.000 2.413 275 A HA 0.819 5.139 4.320 0.000 0.000 0.307 275 A C -1.791 175.874 177.584 0.135 0.000 1.087 275 A CA -0.752 51.310 52.037 0.041 0.000 0.750 275 A CB 1.625 20.628 19.000 0.005 0.000 1.296 275 A HN 0.911 nan 8.150 nan 0.000 0.423 276 W N 1.649 122.896 121.300 -0.089 0.000 3.097 276 W HA 0.567 5.227 4.660 0.000 0.000 0.335 276 W C -0.686 175.712 176.519 -0.202 0.000 1.114 276 W CA -0.183 57.091 57.345 -0.118 0.000 1.231 276 W CB 1.542 30.938 29.460 -0.106 0.000 1.388 276 W HN 0.953 nan 8.180 nan 0.000 0.485 277 Q N 4.280 123.518 119.800 -0.938 0.000 2.501 277 Q HA 0.670 5.010 4.340 0.000 0.000 0.288 277 Q C -2.838 172.048 176.000 -1.858 0.000 1.051 277 Q CA -2.272 52.789 55.803 -1.237 0.000 0.788 277 Q CB 2.607 30.851 28.738 -0.823 0.000 1.469 277 Q HN 0.135 nan 8.270 nan 0.000 0.416 278 P HA 0.133 nan 4.420 nan 0.000 0.272 278 P C -0.058 176.873 177.300 -0.616 0.000 1.240 278 P CA 0.116 62.581 63.100 -1.058 0.000 0.791 278 P CB 0.272 31.487 31.700 -0.809 0.000 0.978 279 G N 1.384 109.984 108.800 -0.333 0.000 2.664 279 G HA2 0.147 4.107 3.960 0.000 0.000 0.242 279 G HA3 0.147 4.107 3.960 0.000 0.000 0.242 279 G C -1.528 173.376 174.900 0.007 0.000 1.225 279 G CA -0.776 44.236 45.100 -0.147 0.000 0.849 279 G HN 0.346 nan 8.290 nan 0.000 0.581 280 P HA -0.062 nan 4.420 nan 0.000 0.218 280 P C 1.359 178.710 177.300 0.083 0.000 1.148 280 P CA 0.945 64.098 63.100 0.089 0.000 0.822 280 P CB 0.160 31.882 31.700 0.037 0.000 0.784 281 L N -1.288 119.965 121.223 0.050 0.000 2.700 281 L HA 0.188 4.528 4.340 0.000 0.000 0.234 281 L C 0.437 177.333 176.870 0.043 0.000 1.156 281 L CA -0.476 54.386 54.840 0.036 0.000 0.946 281 L CB -0.698 41.370 42.059 0.016 0.000 1.216 281 L HN -0.103 nan 8.230 nan 0.000 0.493 282 D N 1.246 121.692 120.400 0.075 0.000 2.662 282 D HA 0.020 4.660 4.640 0.000 0.000 0.233 282 D C 0.178 176.516 176.300 0.062 0.000 1.129 282 D CA 0.671 54.720 54.000 0.081 0.000 0.851 282 D CB 0.588 41.484 40.800 0.159 0.000 1.152 282 D HN 0.310 nan 8.370 nan 0.000 0.507 283 S N 1.703 117.415 115.700 0.020 0.000 2.752 283 S HA 0.882 5.352 4.470 0.000 0.000 0.284 283 S C 0.384 174.946 174.600 -0.064 0.000 1.189 283 S CA -0.480 57.704 58.200 -0.027 0.000 0.835 283 S CB 1.379 64.561 63.200 -0.030 0.000 1.192 283 S HN 1.098 nan 8.310 nan 0.000 0.506 284 G N 0.364 109.064 108.800 -0.166 0.000 2.484 284 G HA2 -0.122 3.838 3.960 0.000 0.000 0.225 284 G HA3 -0.122 3.838 3.960 0.000 0.000 0.225 284 G C -0.561 174.064 174.900 -0.459 0.000 1.250 284 G CA 0.222 45.199 45.100 -0.205 0.000 0.926 284 G HN 1.209 nan 8.290 nan 0.000 0.581 285 Y N 0.940 121.302 120.300 0.103 0.000 2.675 285 Y HA 0.411 4.961 4.550 0.000 0.000 0.248 285 Y C 2.132 178.140 175.900 0.180 0.000 1.161 285 Y CA 0.567 58.781 58.100 0.191 0.000 1.203 285 Y CB 0.867 39.480 38.460 0.254 0.000 1.262 285 Y HN 0.518 nan 8.280 nan 0.000 0.544 286 E N 0.745 121.052 120.200 0.178 0.000 2.028 286 E HA -0.116 4.234 4.350 0.000 0.000 0.190 286 E C 2.067 178.732 176.600 0.109 0.000 0.984 286 E CA 0.870 57.353 56.400 0.140 0.000 0.800 286 E CB -0.010 29.713 29.700 0.039 0.000 0.758 286 E HN 0.228 nan 8.360 nan 0.000 0.448 287 R N 0.691 121.241 120.500 0.083 0.000 2.091 287 R HA -0.149 4.191 4.340 0.000 0.000 0.238 287 R C 2.071 178.396 176.300 0.042 0.000 1.136 287 R CA 1.865 58.014 56.100 0.082 0.000 0.959 287 R CB -0.196 30.178 30.300 0.124 0.000 0.856 287 R HN 0.295 nan 8.270 nan 0.000 0.437 288 S N -1.798 113.917 115.700 0.025 0.000 2.522 288 S HA 0.129 4.599 4.470 0.000 0.000 0.227 288 S C 1.412 175.856 174.600 -0.259 0.000 0.986 288 S CA 0.532 58.670 58.200 -0.104 0.000 0.929 288 S CB 0.645 63.828 63.200 -0.029 0.000 0.769 288 S HN 0.629 nan 8.310 nan 0.000 0.529 289 G N 0.262 109.025 108.800 -0.062 0.000 2.234 289 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 289 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 289 G C 0.562 175.481 174.900 0.031 0.000 0.997 289 G CA 0.271 45.379 45.100 0.013 0.000 0.623 289 G HN 0.507 nan 8.290 nan 0.000 0.514 290 Y N 0.187 120.625 120.300 0.230 0.000 2.145 290 Y HA -0.016 4.534 4.550 0.000 0.000 0.286 290 Y C 2.534 178.488 175.900 0.090 0.000 1.145 290 Y CA 1.950 60.146 58.100 0.160 0.000 1.148 290 Y CB -1.081 37.483 38.460 0.174 0.000 0.981 290 Y HN 0.586 nan 8.280 nan 0.000 0.507 291 H N -0.519 118.702 119.070 0.253 0.000 2.251 291 H HA -0.140 4.416 4.556 0.000 0.000 0.294 291 H C 2.529 177.929 175.328 0.119 0.000 1.078 291 H CA 2.137 58.281 56.048 0.161 0.000 1.246 291 H CB -0.781 29.088 29.762 0.179 0.000 1.358 291 H HN 0.293 nan 8.280 nan 0.000 0.488 292 G N 0.100 109.019 108.800 0.198 0.000 2.476 292 G HA2 -0.381 3.579 3.960 0.000 0.000 0.218 292 G HA3 -0.381 3.579 3.960 0.000 0.000 0.218 292 G C 1.519 176.341 174.900 -0.130 0.000 1.164 292 G CA 1.175 46.374 45.100 0.165 0.000 0.768 292 G HN 0.797 nan 8.290 nan 0.000 0.560 293 E N 0.192 120.177 120.200 -0.358 0.000 2.150 293 E HA -0.028 4.322 4.350 0.000 0.000 0.193 293 E C 2.385 178.734 176.600 -0.420 0.000 0.985 293 E CA 0.670 56.561 56.400 -0.848 0.000 0.814 293 E CB -0.350 29.108 29.700 -0.404 0.000 0.752 293 E HN 0.478 nan 8.360 nan 0.000 0.466 294 L N 0.474 121.457 121.223 -0.400 0.000 2.102 294 L HA -0.088 4.252 4.340 0.000 0.000 0.202 294 L C 2.964 179.650 176.870 -0.306 0.000 1.076 294 L CA 1.151 55.648 54.840 -0.570 0.000 0.761 294 L CB -0.792 41.007 42.059 -0.434 0.000 0.921 294 L HN 0.304 nan 8.230 nan 0.000 0.444 295 H N 0.693 119.608 119.070 -0.259 0.000 2.321 295 H HA -0.220 4.336 4.556 0.000 0.000 0.295 295 H C 2.083 177.390 175.328 -0.034 0.000 1.102 295 H CA 2.109 58.082 56.048 -0.126 0.000 1.266 295 H CB 0.282 29.883 29.762 -0.269 0.000 1.363 295 H HN 0.398 nan 8.280 nan 0.000 0.492 296 Q N -0.486 119.320 119.800 0.010 0.000 2.172 296 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 296 Q C 2.358 178.346 176.000 -0.021 0.000 0.964 296 Q CA 0.792 56.661 55.803 0.110 0.000 0.855 296 Q CB -0.612 28.370 28.738 0.407 0.000 0.918 296 Q HN 0.452 nan 8.270 nan 0.000 0.444 297 F N 1.186 120.770 119.950 -0.610 0.000 2.095 297 F HA -0.235 4.292 4.527 0.000 0.000 0.298 297 F C 1.757 177.171 175.800 -0.645 0.000 1.104 297 F CA 1.213 58.549 58.000 -1.107 0.000 1.232 297 F CB -0.291 37.833 39.000 -1.460 0.000 0.987 297 F HN -0.112 nan 8.300 nan 0.000 0.475 298 F N 0.682 120.368 119.950 -0.440 0.000 2.146 298 F HA -0.178 4.349 4.527 0.000 0.000 0.298 298 F C 2.613 178.178 175.800 -0.391 0.000 1.096 298 F CA 1.330 59.058 58.000 -0.454 0.000 1.275 298 F CB -1.309 37.507 39.000 -0.307 0.000 1.008 298 F HN 0.015 nan 8.300 nan 0.000 0.480 299 Q N 0.150 119.839 119.800 -0.186 0.000 2.077 299 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 299 Q C 2.567 178.495 176.000 -0.121 0.000 0.989 299 Q CA 1.735 57.444 55.803 -0.157 0.000 0.853 299 Q CB -0.940 27.707 28.738 -0.152 0.000 0.907 299 Q HN 0.423 nan 8.270 nan 0.000 0.418 300 A N 0.572 123.306 122.820 -0.144 0.000 1.978 300 A HA -0.168 4.152 4.320 0.000 0.000 0.220 300 A C 2.131 179.608 177.584 -0.178 0.000 1.170 300 A CA 1.164 53.130 52.037 -0.119 0.000 0.636 300 A CB -0.623 18.335 19.000 -0.070 0.000 0.810 300 A HN 0.326 nan 8.150 nan 0.000 0.448 301 I N -1.047 119.348 120.570 -0.291 0.000 2.202 301 I HA -0.242 3.928 4.170 0.000 0.000 0.242 301 I C 2.749 178.818 176.117 -0.080 0.000 1.091 301 I CA 1.237 62.409 61.300 -0.214 0.000 1.368 301 I CB -0.336 37.490 38.000 -0.290 0.000 1.058 301 I HN 0.263 nan 8.210 nan 0.000 0.410 302 R N 0.876 121.327 120.500 -0.082 0.000 2.091 302 R HA -0.182 4.158 4.340 0.000 0.000 0.238 302 R C 1.380 177.674 176.300 -0.011 0.000 1.136 302 R CA 1.549 57.621 56.100 -0.046 0.000 0.959 302 R CB -0.326 29.942 30.300 -0.053 0.000 0.856 302 R HN 0.482 nan 8.270 nan 0.000 0.437 303 E N -0.381 119.816 120.200 -0.005 0.000 2.444 303 E HA 0.001 4.351 4.350 0.000 0.000 0.191 303 E C -0.462 176.186 176.600 0.080 0.000 1.041 303 E CA -0.164 56.251 56.400 0.025 0.000 0.883 303 E CB 0.050 29.756 29.700 0.010 0.000 1.024 303 E HN 0.320 nan 8.360 nan 0.000 0.470 304 H N 1.039 120.075 119.070 -0.056 0.000 2.594 304 H HA -0.218 4.338 4.556 0.000 0.000 0.316 304 H C -0.479 174.830 175.328 -0.032 0.000 1.107 304 H CA 0.538 56.556 56.048 -0.050 0.000 1.133 304 H CB -0.724 29.015 29.762 -0.039 0.000 1.459 304 H HN 0.236 nan 8.280 nan 0.000 0.411 305 R N 0.193 120.636 120.500 -0.094 0.000 2.797 305 R HA 0.459 4.799 4.340 0.000 0.000 0.251 305 R C 0.448 176.688 176.300 -0.101 0.000 1.107 305 R CA -1.028 55.013 56.100 -0.098 0.000 1.084 305 R CB 1.255 31.537 30.300 -0.030 0.000 1.205 305 R HN 0.120 nan 8.270 nan 0.000 0.515 306 R N 1.059 121.523 120.500 -0.060 0.000 2.623 306 R HA 0.010 4.350 4.340 0.000 0.000 0.271 306 R C -0.855 175.496 176.300 0.085 0.000 1.043 306 R CA 0.063 56.156 56.100 -0.013 0.000 1.083 306 R CB 0.342 30.629 30.300 -0.022 0.000 0.974 306 R HN 0.415 nan 8.270 nan 0.000 0.436 307 F N 2.917 122.839 119.950 -0.047 0.000 2.394 307 F HA 0.123 4.650 4.527 0.000 0.000 0.340 307 F C 1.195 177.022 175.800 0.045 0.000 1.105 307 F CA -0.778 57.232 58.000 0.016 0.000 1.124 307 F CB 1.304 40.343 39.000 0.065 0.000 1.145 307 F HN 0.725 nan 8.300 nan 0.000 0.505 308 E N 3.649 123.577 120.200 -0.454 0.000 2.204 308 E HA -0.066 4.284 4.350 0.000 0.000 0.194 308 E C 0.448 176.736 176.600 -0.519 0.000 0.989 308 E CA 0.994 57.159 56.400 -0.391 0.000 0.824 308 E CB 0.056 29.609 29.700 -0.245 0.000 0.756 308 E HN 0.645 nan 8.360 nan 0.000 0.477 309 A N 2.250 124.442 122.820 -1.047 0.000 3.003 309 A HA 0.129 4.449 4.320 0.000 0.000 0.301 309 A C -0.492 176.945 177.584 -0.245 0.000 1.280 309 A CA -0.455 51.274 52.037 -0.514 0.000 0.973 309 A CB -0.226 18.643 19.000 -0.219 0.000 1.110 309 A HN 0.322 nan 8.150 nan 0.000 0.590 310 D N -1.195 119.113 120.400 -0.152 0.000 2.414 310 D HA 0.157 4.797 4.640 0.000 0.000 0.251 310 D C 0.655 176.909 176.300 -0.077 0.000 1.252 310 D CA -0.671 53.288 54.000 -0.069 0.000 0.999 310 D CB 0.093 40.886 40.800 -0.013 0.000 1.093 310 D HN 0.042 nan 8.370 nan 0.000 0.515 311 F N 0.057 120.001 119.950 -0.010 0.000 2.126 311 F HA -0.075 4.452 4.527 0.000 0.000 0.299 311 F C 2.691 178.452 175.800 -0.066 0.000 1.096 311 F CA 1.448 59.410 58.000 -0.062 0.000 1.255 311 F CB -1.404 37.556 39.000 -0.067 0.000 0.997 311 F HN 0.518 nan 8.300 nan 0.000 0.479 312 A N -0.054 122.846 122.820 0.134 0.000 1.933 312 A HA -0.190 4.130 4.320 0.000 0.000 0.218 312 A C 2.372 179.976 177.584 0.033 0.000 1.175 312 A CA 1.939 54.014 52.037 0.063 0.000 0.628 312 A CB -1.235 17.791 19.000 0.042 0.000 0.814 312 A HN 0.414 nan 8.150 nan 0.000 0.444 313 S N -0.406 115.301 115.700 0.011 0.000 2.465 313 S HA -0.039 4.431 4.470 0.000 0.000 0.241 313 S C 1.526 176.137 174.600 0.017 0.000 1.000 313 S CA 1.374 59.566 58.200 -0.014 0.000 0.964 313 S CB -0.500 62.658 63.200 -0.070 0.000 0.763 313 S HN 0.459 nan 8.310 nan 0.000 0.512 314 L N 0.127 121.378 121.223 0.047 0.000 2.592 314 L HA 0.259 4.599 4.340 0.000 0.000 0.227 314 L C 2.082 179.025 176.870 0.122 0.000 1.127 314 L CA -0.022 54.875 54.840 0.096 0.000 0.884 314 L CB -0.198 41.932 42.059 0.118 0.000 1.065 314 L HN 0.292 nan 8.230 nan 0.000 0.457 315 L N 1.594 122.856 121.223 0.064 0.000 2.013 315 L HA -0.137 4.203 4.340 0.000 0.000 0.212 315 L C -0.557 176.371 176.870 0.098 0.000 1.073 315 L CA 2.375 57.252 54.840 0.062 0.000 0.753 315 L CB -1.307 40.772 42.059 0.033 0.000 0.890 315 L HN 0.114 nan 8.230 nan 0.000 0.432 316 P HA -0.044 nan 4.420 nan 0.000 0.222 316 P C 1.593 178.945 177.300 0.087 0.000 1.153 316 P CA 1.322 64.470 63.100 0.080 0.000 0.798 316 P CB -0.117 31.638 31.700 0.092 0.000 0.796 317 T N -1.472 113.148 114.554 0.110 0.000 2.821 317 T HA -0.138 4.212 4.350 0.000 0.000 0.267 317 T C 1.469 176.194 174.700 0.043 0.000 1.046 317 T CA 1.270 63.414 62.100 0.073 0.000 1.139 317 T CB -0.909 67.996 68.868 0.063 0.000 0.871 317 T HN 0.036 nan 8.240 nan 0.000 0.454 318 Y N 1.627 121.915 120.300 -0.020 0.000 2.242 318 Y HA -0.003 4.547 4.550 0.000 0.000 0.291 318 Y C 2.578 178.467 175.900 -0.020 0.000 1.137 318 Y CA 0.745 58.829 58.100 -0.026 0.000 1.181 318 Y CB -0.233 38.206 38.460 -0.034 0.000 0.989 318 Y HN 0.073 nan 8.280 nan 0.000 0.527 319 R N -0.807 119.760 120.500 0.112 0.000 2.105 319 R HA -0.149 4.191 4.340 0.000 0.000 0.239 319 R C 2.118 178.425 176.300 0.013 0.000 1.135 319 R CA 1.644 57.775 56.100 0.051 0.000 0.967 319 R CB -0.731 29.592 30.300 0.038 0.000 0.861 319 R HN 0.198 nan 8.270 nan 0.000 0.442 320 V N 1.254 121.169 119.914 0.001 0.000 2.358 320 V HA -0.211 3.909 4.120 0.000 0.000 0.246 320 V C 2.248 178.321 176.094 -0.035 0.000 1.047 320 V CA 1.598 63.888 62.300 -0.016 0.000 1.035 320 V CB -0.360 31.458 31.823 -0.009 0.000 0.658 320 V HN 0.255 nan 8.190 nan 0.000 0.452 321 I N -0.283 120.236 120.570 -0.084 0.000 2.163 321 I HA -0.217 3.953 4.170 0.000 0.000 0.243 321 I C 2.717 178.796 176.117 -0.064 0.000 1.085 321 I CA 1.440 62.667 61.300 -0.121 0.000 1.347 321 I CB -0.455 37.370 38.000 -0.291 0.000 1.044 321 I HN 0.303 nan 8.210 nan 0.000 0.408 322 E N 0.583 120.760 120.200 -0.039 0.000 2.058 322 E HA -0.290 4.060 4.350 0.000 0.000 0.194 322 E C 1.979 178.576 176.600 -0.004 0.000 0.997 322 E CA 1.628 58.023 56.400 -0.008 0.000 0.801 322 E CB -0.357 29.353 29.700 0.016 0.000 0.746 322 E HN 0.475 nan 8.360 nan 0.000 0.450 323 E N 1.077 121.275 120.200 -0.004 0.000 2.118 323 E HA -0.144 4.206 4.350 0.000 0.000 0.195 323 E C 2.078 178.680 176.600 0.003 0.000 0.992 323 E CA 1.057 57.456 56.400 -0.001 0.000 0.804 323 E CB -0.377 29.320 29.700 -0.005 0.000 0.741 323 E HN 0.275 nan 8.360 nan 0.000 0.458 324 I N -0.043 120.528 120.570 0.002 0.000 2.226 324 I HA -0.310 3.860 4.170 0.000 0.000 0.245 324 I C 2.224 178.352 176.117 0.017 0.000 1.100 324 I CA 0.899 62.208 61.300 0.015 0.000 1.374 324 I CB -0.330 37.685 38.000 0.024 0.000 1.057 324 I HN 0.298 nan 8.210 nan 0.000 0.413 325 C N 0.104 119.410 119.300 0.009 0.000 2.466 325 C HA -0.087 4.373 4.460 0.000 0.000 0.278 325 C C 3.174 178.170 174.990 0.011 0.000 1.288 325 C CA 0.929 59.955 59.018 0.012 0.000 1.722 325 C CB -0.875 26.869 27.740 0.008 0.000 2.017 325 C HN 0.486 nan 8.230 nan 0.000 0.488 326 S N 1.690 117.394 115.700 0.008 0.000 2.359 326 S HA -0.148 4.322 4.470 0.000 0.000 0.224 326 S C 2.224 176.829 174.600 0.009 0.000 1.035 326 S CA 1.536 59.741 58.200 0.007 0.000 1.018 326 S CB -0.617 62.587 63.200 0.006 0.000 0.876 326 S HN 0.720 nan 8.310 nan 0.000 0.448 327 A N 1.629 124.455 122.820 0.010 0.000 1.902 327 A HA -0.185 4.135 4.320 0.000 0.000 0.217 327 A C 1.896 179.488 177.584 0.013 0.000 1.181 327 A CA 1.982 54.026 52.037 0.011 0.000 0.623 327 A CB -0.927 18.081 19.000 0.013 0.000 0.818 327 A HN 0.535 nan 8.150 nan 0.000 0.443 328 D N -0.309 120.100 120.400 0.015 0.000 2.144 328 D HA -0.040 4.600 4.640 0.000 0.000 0.199 328 D C 1.961 178.268 176.300 0.011 0.000 0.984 328 D CA 1.569 55.578 54.000 0.015 0.000 0.834 328 D CB -0.164 40.647 40.800 0.019 0.000 0.955 328 D HN 0.345 nan 8.370 nan 0.000 0.465 329 A N -0.230 122.596 122.820 0.011 0.000 1.933 329 A HA -0.088 4.232 4.320 0.000 0.000 0.218 329 A C 2.459 180.048 177.584 0.010 0.000 1.175 329 A CA 1.460 53.502 52.037 0.009 0.000 0.628 329 A CB -0.740 18.265 19.000 0.008 0.000 0.814 329 A HN 0.230 nan 8.150 nan 0.000 0.444 330 V N -0.191 119.729 119.914 0.010 0.000 2.307 330 V HA -0.222 3.898 4.120 0.000 0.000 0.245 330 V C 3.071 179.173 176.094 0.014 0.000 1.045 330 V CA 1.893 64.200 62.300 0.012 0.000 1.024 330 V CB -1.290 30.539 31.823 0.011 0.000 0.651 330 V HN 0.614 nan 8.190 nan 0.000 0.449 331 A N -0.854 121.974 122.820 0.013 0.000 1.865 331 A HA -0.317 4.003 4.320 0.000 0.000 0.217 331 A C 2.185 179.776 177.584 0.012 0.000 1.191 331 A CA 2.207 54.252 52.037 0.013 0.000 0.623 331 A CB -0.644 18.361 19.000 0.010 0.000 0.826 331 A HN 0.606 nan 8.150 nan 0.000 0.444 332 Q N -0.984 118.821 119.800 0.009 0.000 2.045 332 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 332 Q C 2.279 178.287 176.000 0.013 0.000 0.991 332 Q CA 1.484 57.291 55.803 0.007 0.000 0.851 332 Q CB -0.638 28.102 28.738 0.004 0.000 0.911 332 Q HN 0.712 nan 8.270 nan 0.000 0.418 333 G N 1.268 110.076 108.800 0.014 0.000 2.574 333 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 333 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 333 G C 1.418 176.334 174.900 0.028 0.000 1.173 333 G CA 1.175 46.285 45.100 0.017 0.000 0.772 333 G HN 0.231 nan 8.290 nan 0.000 0.585 334 L N 0.008 121.252 121.223 0.034 0.000 2.046 334 L HA -0.132 4.208 4.340 0.000 0.000 0.208 334 L C 2.934 179.856 176.870 0.088 0.000 1.077 334 L CA 1.660 56.534 54.840 0.057 0.000 0.747 334 L CB -0.503 41.591 42.059 0.060 0.000 0.896 334 L HN 0.321 nan 8.230 nan 0.000 0.432 335 Q N 0.881 120.715 119.800 0.056 0.000 2.119 335 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 335 Q C 1.931 177.969 176.000 0.063 0.000 0.972 335 Q CA 1.861 57.692 55.803 0.046 0.000 0.847 335 Q CB -0.411 28.325 28.738 -0.004 0.000 0.903 335 Q HN 0.450 nan 8.270 nan 0.000 0.433 336 N N -0.003 118.723 118.700 0.042 0.000 2.120 336 N HA -0.159 4.581 4.740 0.000 0.000 0.188 336 N C 1.478 177.016 175.510 0.046 0.000 1.024 336 N CA 1.790 54.861 53.050 0.035 0.000 0.852 336 N CB -0.301 38.197 38.487 0.018 0.000 1.003 336 N HN 0.334 nan 8.380 nan 0.000 0.424 337 A N -0.234 122.616 122.820 0.050 0.000 1.929 337 A HA -0.092 4.228 4.320 0.000 0.000 0.216 337 A C 2.101 179.712 177.584 0.044 0.000 1.176 337 A CA 1.250 53.307 52.037 0.032 0.000 0.628 337 A CB -1.042 17.966 19.000 0.014 0.000 0.816 337 A HN 0.579 nan 8.150 nan 0.000 0.444 338 H N 0.924 119.991 119.070 -0.004 0.000 2.265 338 H HA -0.195 4.361 4.556 0.000 0.000 0.295 338 H C 2.696 178.021 175.328 -0.005 0.000 1.084 338 H CA 3.057 59.103 56.048 -0.004 0.000 1.261 338 H CB 0.072 29.831 29.762 -0.004 0.000 1.360 338 H HN 0.615 nan 8.280 nan 0.000 0.487 339 S N 0.029 115.839 115.700 0.183 0.000 2.348 339 S HA -0.230 4.240 4.470 0.000 0.000 0.221 339 S C 2.208 176.840 174.600 0.053 0.000 1.033 339 S CA 1.286 59.547 58.200 0.101 0.000 1.010 339 S CB -0.441 62.792 63.200 0.056 0.000 0.891 339 S HN 0.408 nan 8.310 nan 0.000 0.442 340 R N 0.535 121.057 120.500 0.037 0.000 2.133 340 R HA -0.069 4.271 4.340 0.000 0.000 0.247 340 R C 2.148 178.452 176.300 0.006 0.000 1.151 340 R CA 1.991 58.101 56.100 0.016 0.000 0.971 340 R CB -0.451 29.855 30.300 0.010 0.000 0.866 340 R HN 0.566 nan 8.270 nan 0.000 0.447 341 I N -0.637 119.932 120.570 -0.002 0.000 2.364 341 I HA -0.096 4.074 4.170 0.000 0.000 0.241 341 I C 1.585 177.694 176.117 -0.013 0.000 1.082 341 I CA 0.279 61.566 61.300 -0.023 0.000 1.401 341 I CB -0.057 37.906 38.000 -0.062 0.000 1.126 341 I HN 0.080 nan 8.210 nan 0.000 0.429 342 R N 0.000 120.502 120.500 0.003 0.000 2.786 342 R HA 0.000 4.340 4.340 0.000 0.000 0.208 342 R CA 0.000 56.114 56.100 0.023 0.000 0.921 342 R CB 0.000 30.349 30.300 0.081 0.000 0.687 342 R HN 0.000 nan 8.270 nan 0.000 0.535