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 2dbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPKVFITRE IPEVGIKMLE DEFEVEVWGD EKEIPREILL KKVKEVDALV DATA SEQUENCE TMLSERIDKE VFENAPKLRI VANYAVGYDN IDIEEATKRG IYVTNTPDVL DATA SEQUENCE TDATADLAFA LLLATARHVV KGDRFVRSGE WKKRGVAWHP KWFLGYDVYG DATA SEQUENCE KTIGIIGLGR IGQAIAKRAK GFNMRILYYS RTRKEEVERE LNAEFKPLED DATA SEQUENCE LLRESDFVVL AVPLTRETYH LINEERLKLM KKTAILINIA RGKVVDTNAL DATA SEQUENCE VKALKEGWIA GAGLDVFEEE PYYNEELFKL DNVVLTPHIG SASFGAREGM DATA SEQUENCE AELVAKNLIA FKRGEIPPTL VNREVIKIRK PGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 0.928 121.239 120.400 -0.148 0.000 2.001 2 K HA 0.193 4.506 4.320 -0.013 0.000 0.208 2 K C -1.496 174.992 176.600 -0.187 0.000 1.048 2 K CA 1.006 57.211 56.287 -0.137 0.000 0.932 2 K CB -1.317 31.105 32.500 -0.130 0.000 0.715 2 K HN 0.372 nan 8.250 nan 0.000 0.437 3 P HA -0.023 nan 4.420 nan 0.000 0.265 3 P C -0.543 176.668 177.300 -0.149 0.000 1.187 3 P CA 0.678 63.495 63.100 -0.471 0.000 0.766 3 P CB 0.420 31.478 31.700 -1.070 0.000 0.820 4 K N 1.386 121.755 120.400 -0.050 0.000 2.159 4 K HA 0.623 4.935 4.320 -0.013 0.000 0.266 4 K C -0.968 175.749 176.600 0.196 0.000 0.975 4 K CA -0.898 55.446 56.287 0.094 0.000 0.865 4 K CB 1.895 34.434 32.500 0.064 0.000 1.087 4 K HN 0.165 nan 8.250 nan 0.000 0.446 5 V N 4.620 124.662 119.914 0.212 0.000 2.733 5 V HA 0.475 4.587 4.120 -0.013 0.000 0.306 5 V C -1.882 174.318 176.094 0.177 0.000 1.084 5 V CA -0.818 61.578 62.300 0.159 0.000 0.905 5 V CB 1.363 33.167 31.823 -0.030 0.000 1.010 5 V HN 0.682 nan 8.190 nan 0.000 0.424 6 F N 7.300 127.267 119.950 0.028 0.000 2.436 6 F HA 0.726 5.245 4.527 -0.012 0.000 0.340 6 F C -0.368 175.437 175.800 0.009 0.000 1.113 6 F CA -1.030 56.987 58.000 0.030 0.000 1.022 6 F CB 1.400 40.423 39.000 0.039 0.000 1.128 6 F HN 0.431 nan 8.300 nan 0.000 0.466 7 I N 5.889 126.021 120.570 -0.730 0.000 2.354 7 I HA 0.131 4.293 4.170 -0.013 0.000 0.286 7 I C 0.912 176.534 176.117 -0.825 0.000 1.007 7 I CA -0.413 60.545 61.300 -0.570 0.000 1.167 7 I CB 1.884 39.685 38.000 -0.331 0.000 1.320 7 I HN 0.741 nan 8.210 nan 0.000 0.458 8 T N 1.944 116.157 114.554 -0.569 0.000 3.139 8 T HA -0.003 4.339 4.350 -0.013 0.000 0.267 8 T C 0.662 175.293 174.700 -0.115 0.000 1.164 8 T CA 0.611 62.503 62.100 -0.346 0.000 1.075 8 T CB -0.177 68.600 68.868 -0.152 0.000 0.904 8 T HN 0.543 nan 8.240 nan 0.000 0.540 9 R N 0.100 120.528 120.500 -0.121 0.000 2.709 9 R HA 0.314 4.646 4.340 -0.013 0.000 0.270 9 R C -1.874 174.358 176.300 -0.114 0.000 1.038 9 R CA -0.617 55.472 56.100 -0.018 0.000 0.872 9 R CB 0.922 31.198 30.300 -0.040 0.000 1.259 9 R HN 0.226 nan 8.270 nan 0.000 0.473 10 E N 4.072 124.228 120.200 -0.073 0.000 1.881 10 E HA 0.123 4.465 4.350 -0.013 0.000 0.264 10 E C 0.044 176.551 176.600 -0.154 0.000 1.243 10 E CA -0.149 56.190 56.400 -0.102 0.000 0.965 10 E CB -0.201 29.461 29.700 -0.063 0.000 1.055 10 E HN 0.418 nan 8.360 nan 0.000 0.412 11 I N 0.873 121.303 120.570 -0.232 0.000 3.078 11 I HA 0.543 4.706 4.170 -0.013 0.000 0.318 11 I C -2.150 173.888 176.117 -0.133 0.000 1.016 11 I CA -2.940 58.170 61.300 -0.316 0.000 1.130 11 I CB 0.368 38.038 38.000 -0.550 0.000 1.397 11 I HN 0.198 nan 8.210 nan 0.000 0.570 12 P HA 0.005 nan 4.420 nan 0.000 0.264 12 P C 0.097 177.399 177.300 0.003 0.000 1.193 12 P CA 0.284 63.395 63.100 0.019 0.000 0.763 12 P CB 0.565 32.316 31.700 0.086 0.000 0.810 13 E N 3.371 123.575 120.200 0.006 0.000 2.171 13 E HA -0.177 4.165 4.350 -0.013 0.000 0.197 13 E C 1.635 178.242 176.600 0.013 0.000 0.997 13 E CA 1.162 57.563 56.400 0.002 0.000 0.810 13 E CB -0.905 28.799 29.700 0.006 0.000 0.738 13 E HN 0.202 nan 8.360 nan 0.000 0.467 14 V N -0.361 119.570 119.914 0.028 0.000 2.453 14 V HA -0.223 3.889 4.120 -0.013 0.000 0.252 14 V C 1.854 177.968 176.094 0.034 0.000 1.068 14 V CA 2.496 64.816 62.300 0.034 0.000 1.070 14 V CB -0.689 31.162 31.823 0.046 0.000 0.664 14 V HN 0.447 nan 8.190 nan 0.000 0.461 15 G N -0.540 108.280 108.800 0.032 0.000 2.404 15 G HA2 -0.128 3.825 3.960 -0.013 0.000 0.213 15 G HA3 -0.128 3.825 3.960 -0.013 0.000 0.213 15 G C 1.498 176.398 174.900 0.000 0.000 1.189 15 G CA 0.900 46.016 45.100 0.026 0.000 0.796 15 G HN 0.523 nan 8.290 nan 0.000 0.532 16 I N 0.607 121.166 120.570 -0.019 0.000 2.151 16 I HA -0.231 3.932 4.170 -0.013 0.000 0.243 16 I C 2.718 178.836 176.117 0.001 0.000 1.080 16 I CA 1.551 62.834 61.300 -0.028 0.000 1.339 16 I CB -0.223 37.755 38.000 -0.036 0.000 1.039 16 I HN 0.083 nan 8.210 nan 0.000 0.409 17 K N 1.200 121.607 120.400 0.011 0.000 2.001 17 K HA -0.183 4.129 4.320 -0.013 0.000 0.214 17 K C 2.127 178.750 176.600 0.039 0.000 1.050 17 K CA 1.924 58.225 56.287 0.024 0.000 0.934 17 K CB -0.337 32.177 32.500 0.023 0.000 0.718 17 K HN 0.156 nan 8.250 nan 0.000 0.443 18 M N -0.058 119.566 119.600 0.040 0.000 2.192 18 M HA -0.230 4.243 4.480 -0.013 0.000 0.259 18 M C 1.847 178.199 176.300 0.086 0.000 1.071 18 M CA 1.505 56.840 55.300 0.058 0.000 1.082 18 M CB -0.309 32.323 32.600 0.053 0.000 1.373 18 M HN 0.152 nan 8.290 nan 0.000 0.408 19 L N -1.060 120.202 121.223 0.065 0.000 2.249 19 L HA -0.062 4.271 4.340 -0.013 0.000 0.207 19 L C 2.324 179.293 176.870 0.165 0.000 1.090 19 L CA 0.374 55.276 54.840 0.105 0.000 0.802 19 L CB -0.544 41.478 42.059 -0.061 0.000 0.947 19 L HN 0.217 nan 8.230 nan 0.000 0.453 20 E N 0.556 120.813 120.200 0.094 0.000 2.219 20 E HA -0.247 4.096 4.350 -0.013 0.000 0.198 20 E C 1.020 177.674 176.600 0.090 0.000 0.998 20 E CA 1.279 57.729 56.400 0.083 0.000 0.818 20 E CB -0.083 29.646 29.700 0.050 0.000 0.741 20 E HN 0.510 nan 8.360 nan 0.000 0.477 21 D N -0.310 120.149 120.400 0.097 0.000 2.354 21 D HA -0.014 4.618 4.640 -0.013 0.000 0.209 21 D C 1.380 177.726 176.300 0.077 0.000 1.015 21 D CA 0.437 54.482 54.000 0.075 0.000 0.867 21 D CB 0.321 41.158 40.800 0.062 0.000 0.933 21 D HN 0.146 nan 8.370 nan 0.000 0.520 22 E N -1.014 119.274 120.200 0.146 0.000 2.474 22 E HA 0.131 4.473 4.350 -0.013 0.000 0.215 22 E C -0.054 176.489 176.600 -0.095 0.000 0.867 22 E CA 0.118 56.558 56.400 0.067 0.000 1.135 22 E CB 1.115 30.918 29.700 0.171 0.000 1.147 22 E HN 0.133 nan 8.360 nan 0.000 0.534 23 F N 0.689 120.634 119.950 -0.008 0.000 2.631 23 F HA 0.315 4.836 4.527 -0.009 0.000 0.328 23 F C 0.320 176.108 175.800 -0.020 0.000 1.067 23 F CA -1.147 56.834 58.000 -0.032 0.000 0.969 23 F CB 1.241 40.230 39.000 -0.019 0.000 1.332 23 F HN -0.319 nan 8.300 nan 0.000 0.490 24 E N 1.676 121.985 120.200 0.181 0.000 2.028 24 E HA 0.453 4.796 4.350 -0.013 0.000 0.266 24 E C -1.597 175.082 176.600 0.132 0.000 0.962 24 E CA -0.268 56.197 56.400 0.108 0.000 0.784 24 E CB 0.812 30.547 29.700 0.058 0.000 1.114 24 E HN 0.409 nan 8.360 nan 0.000 0.414 25 V N 4.187 124.168 119.914 0.112 0.000 2.546 25 V HA 0.221 4.333 4.120 -0.013 0.000 0.284 25 V C 0.188 176.333 176.094 0.084 0.000 1.050 25 V CA -0.216 62.135 62.300 0.084 0.000 0.981 25 V CB 1.305 33.151 31.823 0.039 0.000 0.990 25 V HN 0.694 nan 8.190 nan 0.000 0.474 26 E N 3.597 123.866 120.200 0.115 0.000 2.222 26 E HA 0.704 5.046 4.350 -0.013 0.000 0.267 26 E C -1.854 174.773 176.600 0.046 0.000 0.884 26 E CA -0.519 55.982 56.400 0.169 0.000 0.764 26 E CB 2.231 32.143 29.700 0.353 0.000 1.169 26 E HN 0.448 nan 8.360 nan 0.000 0.413 27 V N 4.341 124.264 119.914 0.016 0.000 2.789 27 V HA 0.274 4.387 4.120 -0.013 0.000 0.311 27 V C -0.747 175.356 176.094 0.015 0.000 1.073 27 V CA -0.931 61.298 62.300 -0.118 0.000 0.921 27 V CB 1.851 33.615 31.823 -0.099 0.000 1.009 27 V HN 0.767 nan 8.190 nan 0.000 0.426 28 W N 4.583 125.739 121.300 -0.241 0.000 2.485 28 W HA 0.288 4.940 4.660 -0.013 0.000 0.315 28 W C 0.886 177.378 176.519 -0.046 0.000 1.304 28 W CA 0.299 57.615 57.345 -0.049 0.000 1.345 28 W CB 1.276 30.713 29.460 -0.039 0.000 1.368 28 W HN 0.867 nan 8.180 nan 0.000 0.497 29 G N 4.002 112.522 108.800 -0.466 0.000 2.394 29 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.214 29 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.214 29 G C 0.564 175.184 174.900 -0.468 0.000 1.176 29 G CA 0.125 44.984 45.100 -0.402 0.000 0.786 29 G HN 0.614 nan 8.290 nan 0.000 0.533 30 D N 0.837 120.750 120.400 -0.812 0.000 2.515 30 D HA -0.058 4.574 4.640 -0.013 0.000 0.232 30 D C 1.726 177.966 176.300 -0.099 0.000 1.157 30 D CA 0.557 54.303 54.000 -0.425 0.000 0.871 30 D CB 0.924 41.486 40.800 -0.397 0.000 1.200 30 D HN 0.590 nan 8.370 nan 0.000 0.466 31 E N 3.068 123.266 120.200 -0.004 0.000 2.072 31 E HA -0.140 4.202 4.350 -0.013 0.000 0.190 31 E C 0.601 177.284 176.600 0.139 0.000 0.982 31 E CA 0.497 56.933 56.400 0.059 0.000 0.803 31 E CB 0.057 29.776 29.700 0.032 0.000 0.755 31 E HN 0.243 nan 8.360 nan 0.000 0.453 32 K N 1.506 122.004 120.400 0.163 0.000 2.350 32 K HA 0.011 4.323 4.320 -0.013 0.000 0.279 32 K C -0.553 176.211 176.600 0.273 0.000 1.027 32 K CA -0.354 56.039 56.287 0.177 0.000 0.969 32 K CB 0.643 33.230 32.500 0.145 0.000 0.954 32 K HN -0.061 nan 8.250 nan 0.000 0.474 33 E N 1.876 122.169 120.200 0.154 0.000 2.680 33 E HA -0.203 4.139 4.350 -0.013 0.000 0.278 33 E C 0.055 176.641 176.600 -0.023 0.000 1.018 33 E CA 0.588 57.023 56.400 0.059 0.000 0.991 33 E CB 0.196 29.898 29.700 0.003 0.000 1.006 33 E HN 0.472 nan 8.360 nan 0.000 0.464 34 I N 2.928 123.239 120.570 -0.431 0.000 2.496 34 I HA 0.124 4.286 4.170 -0.013 0.000 0.285 34 I C -2.026 173.827 176.117 -0.439 0.000 1.080 34 I CA -2.061 58.659 61.300 -0.968 0.000 1.404 34 I CB 0.808 37.969 38.000 -1.398 0.000 1.403 34 I HN 0.307 nan 8.210 nan 0.000 0.539 35 P HA 0.035 nan 4.420 nan 0.000 0.265 35 P C 0.053 177.263 177.300 -0.150 0.000 1.193 35 P CA -0.068 62.958 63.100 -0.123 0.000 0.765 35 P CB 0.573 32.259 31.700 -0.022 0.000 0.823 36 R N 3.448 123.890 120.500 -0.097 0.000 2.133 36 R HA -0.243 4.090 4.340 -0.013 0.000 0.247 36 R C 1.303 177.552 176.300 -0.085 0.000 1.151 36 R CA 2.095 58.142 56.100 -0.089 0.000 0.971 36 R CB -0.601 29.665 30.300 -0.057 0.000 0.866 36 R HN 0.456 nan 8.270 nan 0.000 0.447 37 E N 0.222 120.383 120.200 -0.064 0.000 2.001 37 E HA -0.104 4.238 4.350 -0.013 0.000 0.193 37 E C 2.029 178.588 176.600 -0.069 0.000 0.994 37 E CA 1.791 58.161 56.400 -0.050 0.000 0.815 37 E CB -0.486 29.200 29.700 -0.023 0.000 0.770 37 E HN 0.336 nan 8.360 nan 0.000 0.453 38 I N 0.718 121.247 120.570 -0.069 0.000 2.381 38 I HA -0.271 3.891 4.170 -0.013 0.000 0.255 38 I C 2.268 178.288 176.117 -0.161 0.000 1.140 38 I CA 0.726 61.980 61.300 -0.077 0.000 1.404 38 I CB -0.360 37.622 38.000 -0.030 0.000 1.075 38 I HN 0.107 nan 8.210 nan 0.000 0.433 39 L N 0.891 121.997 121.223 -0.194 0.000 2.072 39 L HA -0.101 4.231 4.340 -0.013 0.000 0.205 39 L C 2.170 178.941 176.870 -0.164 0.000 1.079 39 L CA 1.724 56.443 54.840 -0.202 0.000 0.752 39 L CB -0.442 41.517 42.059 -0.166 0.000 0.906 39 L HN 0.120 nan 8.230 nan 0.000 0.436 40 L N -0.377 120.775 121.223 -0.117 0.000 2.549 40 L HA -0.133 4.200 4.340 -0.013 0.000 0.229 40 L C 2.294 179.113 176.870 -0.086 0.000 1.158 40 L CA 0.735 55.523 54.840 -0.087 0.000 0.842 40 L CB -0.470 41.552 42.059 -0.062 0.000 0.952 40 L HN 0.318 nan 8.230 nan 0.000 0.452 41 K N 0.286 120.619 120.400 -0.111 0.000 2.078 41 K HA -0.038 4.274 4.320 -0.013 0.000 0.203 41 K C 2.051 178.561 176.600 -0.150 0.000 1.043 41 K CA 0.956 57.182 56.287 -0.101 0.000 0.960 41 K CB 0.088 32.540 32.500 -0.079 0.000 0.761 41 K HN -0.159 nan 8.250 nan 0.000 0.448 42 K N 0.954 121.194 120.400 -0.268 0.000 2.074 42 K HA -0.091 4.221 4.320 -0.013 0.000 0.209 42 K C 1.870 178.279 176.600 -0.319 0.000 1.048 42 K CA 1.675 57.699 56.287 -0.438 0.000 0.926 42 K CB -0.974 30.894 32.500 -1.053 0.000 0.713 42 K HN 0.329 nan 8.250 nan 0.000 0.444 43 V N -0.272 119.502 119.914 -0.233 0.000 3.440 43 V HA -0.066 4.046 4.120 -0.013 0.000 0.274 43 V C 1.709 177.790 176.094 -0.023 0.000 1.207 43 V CA 0.953 63.205 62.300 -0.080 0.000 1.183 43 V CB -0.525 31.284 31.823 -0.024 0.000 0.837 43 V HN 0.018 nan 8.190 nan 0.000 0.532 44 K N 1.230 121.603 120.400 -0.044 0.000 2.025 44 K HA -0.049 4.264 4.320 -0.013 0.000 0.207 44 K C 1.935 178.545 176.600 0.016 0.000 1.049 44 K CA 1.949 58.231 56.287 -0.009 0.000 0.933 44 K CB -0.094 32.393 32.500 -0.021 0.000 0.714 44 K HN 0.690 nan 8.250 nan 0.000 0.438 45 E N 0.961 121.169 120.200 0.013 0.000 2.476 45 E HA 0.009 4.352 4.350 -0.013 0.000 0.199 45 E C 0.235 176.869 176.600 0.058 0.000 1.021 45 E CA -0.145 56.275 56.400 0.033 0.000 0.907 45 E CB 0.713 30.427 29.700 0.022 0.000 0.974 45 E HN 0.063 nan 8.360 nan 0.000 0.489 46 V N -0.175 119.781 119.914 0.071 0.000 2.872 46 V HA 0.006 4.118 4.120 -0.013 0.000 0.307 46 V C 0.568 176.755 176.094 0.155 0.000 1.072 46 V CA 0.257 62.627 62.300 0.117 0.000 1.148 46 V CB 1.123 33.035 31.823 0.148 0.000 0.954 46 V HN -0.030 nan 8.190 nan 0.000 0.490 47 D N 2.375 122.884 120.400 0.181 0.000 2.380 47 D HA 0.396 5.028 4.640 -0.013 0.000 0.212 47 D C 0.594 177.181 176.300 0.478 0.000 1.021 47 D CA 1.306 55.490 54.000 0.307 0.000 0.884 47 D CB 1.310 42.130 40.800 0.033 0.000 1.001 47 D HN 0.941 nan 8.370 nan 0.000 0.506 48 A N 0.489 123.515 122.820 0.343 0.000 2.539 48 A HA 0.703 5.015 4.320 -0.013 0.000 0.296 48 A C -1.440 176.241 177.584 0.162 0.000 1.073 48 A CA -0.493 51.710 52.037 0.278 0.000 0.700 48 A CB 1.669 20.859 19.000 0.316 0.000 1.296 48 A HN 0.055 nan 8.150 nan 0.000 0.405 49 L N 1.157 122.447 121.223 0.111 0.000 2.401 49 L HA 0.630 4.963 4.340 -0.013 0.000 0.266 49 L C -1.219 175.667 176.870 0.026 0.000 0.991 49 L CA -0.999 53.900 54.840 0.098 0.000 0.818 49 L CB 2.357 44.497 42.059 0.135 0.000 1.321 49 L HN 0.467 nan 8.230 nan 0.000 0.413 50 V N 1.441 121.345 119.914 -0.017 0.000 2.325 50 V HA 0.363 4.475 4.120 -0.013 0.000 0.280 50 V C 0.119 176.186 176.094 -0.045 0.000 1.016 50 V CA -0.443 61.832 62.300 -0.041 0.000 0.818 50 V CB 1.649 33.410 31.823 -0.102 0.000 1.019 50 V HN 0.875 nan 8.190 nan 0.000 0.434 51 T N 3.167 117.728 114.554 0.011 0.000 2.940 51 T HA 0.758 5.100 4.350 -0.013 0.000 0.288 51 T C -0.243 174.483 174.700 0.043 0.000 1.033 51 T CA -0.923 61.183 62.100 0.010 0.000 1.033 51 T CB 1.872 70.754 68.868 0.024 0.000 1.079 51 T HN 0.204 nan 8.240 nan 0.000 0.496 52 M N 2.389 122.000 119.600 0.018 0.000 2.368 52 M HA 0.321 4.793 4.480 -0.013 0.000 0.311 52 M C 1.322 177.641 176.300 0.031 0.000 1.168 52 M CA -1.525 53.803 55.300 0.046 0.000 1.044 52 M CB 0.664 33.270 32.600 0.010 0.000 1.506 52 M HN 0.826 nan 8.290 nan 0.000 0.475 53 L N -1.049 120.189 121.223 0.025 0.000 2.633 53 L HA 0.076 4.409 4.340 -0.013 0.000 0.235 53 L C 1.525 178.398 176.870 0.004 0.000 1.163 53 L CA 1.173 56.022 54.840 0.014 0.000 0.859 53 L CB -1.008 41.047 42.059 -0.007 0.000 0.973 53 L HN 0.559 nan 8.230 nan 0.000 0.451 54 S N -0.963 114.734 115.700 -0.005 0.000 2.425 54 S HA 0.038 4.500 4.470 -0.013 0.000 0.225 54 S C 0.637 175.227 174.600 -0.017 0.000 1.024 54 S CA 0.366 58.562 58.200 -0.007 0.000 0.951 54 S CB -0.210 62.984 63.200 -0.010 0.000 0.796 54 S HN 0.494 nan 8.310 nan 0.000 0.498 55 E N 1.573 121.757 120.200 -0.027 0.000 2.338 55 E HA 0.209 4.552 4.350 -0.013 0.000 0.272 55 E C 0.044 176.620 176.600 -0.040 0.000 1.029 55 E CA 0.088 56.461 56.400 -0.045 0.000 0.872 55 E CB 0.425 30.096 29.700 -0.049 0.000 1.015 55 E HN 0.083 nan 8.360 nan 0.000 0.417 56 R N 3.495 123.961 120.500 -0.056 0.000 2.287 56 R HA 0.220 4.553 4.340 -0.013 0.000 0.327 56 R C -0.777 175.454 176.300 -0.116 0.000 1.109 56 R CA -0.622 55.441 56.100 -0.062 0.000 1.013 56 R CB 0.053 30.323 30.300 -0.050 0.000 1.126 56 R HN 0.400 nan 8.270 nan 0.000 0.503 57 I N 5.480 125.964 120.570 -0.143 0.000 2.227 57 I HA 0.053 4.215 4.170 -0.013 0.000 0.297 57 I C -0.113 175.751 176.117 -0.421 0.000 1.173 57 I CA -0.213 60.909 61.300 -0.297 0.000 1.356 57 I CB 0.157 38.005 38.000 -0.254 0.000 1.485 57 I HN 0.578 nan 8.210 nan 0.000 0.604 58 D N 3.173 123.354 120.400 -0.365 0.000 2.539 58 D HA 0.218 4.850 4.640 -0.013 0.000 0.280 58 D C 1.212 177.301 176.300 -0.352 0.000 1.208 58 D CA -0.698 53.140 54.000 -0.270 0.000 1.088 58 D CB 0.598 41.325 40.800 -0.121 0.000 1.149 58 D HN 0.115 nan 8.370 nan 0.000 0.596 59 K N -0.492 119.868 120.400 -0.067 0.000 2.057 59 K HA -0.230 4.082 4.320 -0.013 0.000 0.207 59 K C 1.843 178.465 176.600 0.036 0.000 1.049 59 K CA 1.371 57.716 56.287 0.097 0.000 0.931 59 K CB -0.075 32.494 32.500 0.115 0.000 0.714 59 K HN 0.542 nan 8.250 nan 0.000 0.440 60 E N 0.153 120.338 120.200 -0.025 0.000 2.070 60 E HA -0.215 4.127 4.350 -0.013 0.000 0.197 60 E C 1.848 178.427 176.600 -0.036 0.000 1.004 60 E CA 1.656 58.044 56.400 -0.021 0.000 0.805 60 E CB 0.020 29.698 29.700 -0.036 0.000 0.744 60 E HN 0.145 nan 8.360 nan 0.000 0.451 61 V N 0.465 120.304 119.914 -0.126 0.000 2.343 61 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 61 V C 2.063 178.139 176.094 -0.029 0.000 1.051 61 V CA 1.773 63.989 62.300 -0.140 0.000 1.036 61 V CB -0.583 31.078 31.823 -0.270 0.000 0.654 61 V HN 0.305 nan 8.190 nan 0.000 0.451 62 F N 0.722 120.679 119.950 0.012 0.000 2.134 62 F HA -0.135 4.383 4.527 -0.015 0.000 0.299 62 F C 2.419 178.229 175.800 0.018 0.000 1.097 62 F CA 1.429 59.440 58.000 0.018 0.000 1.264 62 F CB -0.877 38.133 39.000 0.017 0.000 1.001 62 F HN 0.273 nan 8.300 nan 0.000 0.479 63 E N -0.189 120.131 120.200 0.201 0.000 2.072 63 E HA -0.153 4.189 4.350 -0.013 0.000 0.191 63 E C 1.256 177.904 176.600 0.080 0.000 0.985 63 E CA 1.025 57.494 56.400 0.116 0.000 0.801 63 E CB -0.324 29.424 29.700 0.079 0.000 0.750 63 E HN 0.443 nan 8.360 nan 0.000 0.452 64 N N 0.222 118.958 118.700 0.060 0.000 2.413 64 N HA 0.093 4.825 4.740 -0.013 0.000 0.207 64 N C -0.542 174.995 175.510 0.045 0.000 1.206 64 N CA 0.131 53.201 53.050 0.034 0.000 0.832 64 N CB 0.768 39.258 38.487 0.005 0.000 1.037 64 N HN -0.035 nan 8.380 nan 0.000 0.467 65 A N 1.280 124.150 122.820 0.082 0.000 3.007 65 A HA 0.277 4.589 4.320 -0.013 0.000 0.314 65 A C -1.771 175.878 177.584 0.109 0.000 1.153 65 A CA -0.875 51.220 52.037 0.096 0.000 0.780 65 A CB 1.029 20.104 19.000 0.125 0.000 1.258 65 A HN -0.081 nan 8.150 nan 0.000 0.460 66 P HA -0.129 nan 4.420 nan 0.000 0.219 66 P C 0.775 178.131 177.300 0.092 0.000 1.150 66 P CA 1.226 64.373 63.100 0.077 0.000 0.814 66 P CB 0.327 32.062 31.700 0.059 0.000 0.787 67 K N -0.947 119.518 120.400 0.108 0.000 2.393 67 K HA 0.118 4.430 4.320 -0.013 0.000 0.193 67 K C 0.768 177.487 176.600 0.199 0.000 1.026 67 K CA -0.440 55.933 56.287 0.142 0.000 1.064 67 K CB -0.176 32.401 32.500 0.129 0.000 0.833 67 K HN 0.040 nan 8.250 nan 0.000 0.521 68 L N 2.128 123.461 121.223 0.183 0.000 2.534 68 L HA -0.039 4.293 4.340 -0.013 0.000 0.271 68 L C 0.513 177.501 176.870 0.197 0.000 1.178 68 L CA 0.783 55.751 54.840 0.214 0.000 0.907 68 L CB 0.282 42.466 42.059 0.208 0.000 1.164 68 L HN 0.075 nan 8.230 nan 0.000 0.482 69 R N 5.575 126.221 120.500 0.243 0.000 2.487 69 R HA 0.418 4.750 4.340 -0.013 0.000 0.272 69 R C -0.349 175.935 176.300 -0.027 0.000 0.928 69 R CA -0.190 56.019 56.100 0.182 0.000 1.077 69 R CB 0.836 31.297 30.300 0.268 0.000 1.265 69 R HN 0.605 nan 8.270 nan 0.000 0.537 70 I N 0.569 121.088 120.570 -0.087 0.000 2.710 70 I HA 0.261 4.423 4.170 -0.013 0.000 0.290 70 I C -1.806 174.272 176.117 -0.064 0.000 1.318 70 I CA -0.971 60.148 61.300 -0.301 0.000 1.045 70 I CB 2.457 39.880 38.000 -0.963 0.000 1.307 70 I HN -0.290 nan 8.210 nan 0.000 0.424 71 V N 6.870 126.769 119.914 -0.024 0.000 2.407 71 V HA 0.641 4.753 4.120 -0.013 0.000 0.291 71 V C 0.238 176.339 176.094 0.013 0.000 1.018 71 V CA -0.485 61.840 62.300 0.041 0.000 0.842 71 V CB 1.462 33.357 31.823 0.120 0.000 0.996 71 V HN 0.777 nan 8.190 nan 0.000 0.426 72 A N 3.988 126.814 122.820 0.009 0.000 2.294 72 A HA 0.555 4.867 4.320 -0.013 0.000 0.316 72 A C 0.025 177.642 177.584 0.054 0.000 1.359 72 A CA -0.371 51.676 52.037 0.017 0.000 0.956 72 A CB -0.112 18.887 19.000 -0.001 0.000 1.155 72 A HN 0.771 nan 8.150 nan 0.000 0.544 73 N N 1.273 120.013 118.700 0.068 0.000 2.430 73 N HA 0.100 4.832 4.740 -0.013 0.000 0.265 73 N C -0.547 175.030 175.510 0.112 0.000 1.100 73 N CA 0.106 53.212 53.050 0.094 0.000 0.961 73 N CB 0.137 38.687 38.487 0.105 0.000 1.075 73 N HN 0.581 nan 8.380 nan 0.000 0.478 74 Y N 3.788 124.088 120.300 -0.000 0.000 2.851 74 Y HA 0.433 4.983 4.550 0.001 0.000 0.369 74 Y C -0.307 175.592 175.900 -0.001 0.000 1.226 74 Y CA -0.069 58.027 58.100 -0.007 0.000 1.949 74 Y CB -0.624 37.822 38.460 -0.024 0.000 2.059 74 Y HN 0.597 nan 8.280 nan 0.000 0.420 75 A N 1.188 123.951 122.820 -0.096 0.000 2.522 75 A HA 0.349 4.661 4.320 -0.013 0.000 0.291 75 A C -0.837 176.729 177.584 -0.029 0.000 1.039 75 A CA -0.170 51.811 52.037 -0.093 0.000 0.643 75 A CB 0.205 19.196 19.000 -0.014 0.000 1.310 75 A HN 0.278 nan 8.150 nan 0.000 0.436 76 V N 0.453 120.352 119.914 -0.024 0.000 2.725 76 V HA 0.335 4.447 4.120 -0.013 0.000 0.247 76 V C 1.273 177.386 176.094 0.031 0.000 1.058 76 V CA 2.009 64.319 62.300 0.016 0.000 1.080 76 V CB -0.152 31.664 31.823 -0.011 0.000 0.713 76 V HN 1.525 nan 8.190 nan 0.000 0.465 77 G N -0.817 107.958 108.800 -0.041 0.000 2.537 77 G HA2 0.352 4.305 3.960 -0.013 0.000 0.273 77 G HA3 0.352 4.305 3.960 -0.013 0.000 0.273 77 G C -0.365 174.487 174.900 -0.079 0.000 1.189 77 G CA 0.308 45.292 45.100 -0.194 0.000 0.881 77 G HN 0.614 nan 8.290 nan 0.000 0.535 78 Y N -2.068 118.245 120.300 0.022 0.000 2.825 78 Y HA 0.232 4.808 4.550 0.043 0.000 0.259 78 Y C 1.344 177.260 175.900 0.027 0.000 1.113 78 Y CA -0.254 57.860 58.100 0.024 0.000 1.241 78 Y CB -0.326 38.149 38.460 0.024 0.000 1.331 78 Y HN 0.503 nan 8.280 nan 0.000 0.570 79 D N 1.013 121.409 120.400 -0.008 0.000 2.389 79 D HA -0.212 4.421 4.640 -0.013 0.000 0.221 79 D C 0.648 176.987 176.300 0.065 0.000 0.974 79 D CA 1.205 55.228 54.000 0.037 0.000 0.923 79 D CB -0.218 40.575 40.800 -0.012 0.000 0.892 79 D HN 0.671 nan 8.370 nan 0.000 0.518 80 N N 0.747 119.489 118.700 0.070 0.000 2.270 80 N HA 0.030 4.763 4.740 -0.013 0.000 0.198 80 N C 0.337 175.872 175.510 0.043 0.000 1.117 80 N CA -0.182 52.897 53.050 0.047 0.000 0.845 80 N CB 0.520 39.029 38.487 0.035 0.000 0.980 80 N HN 0.257 nan 8.380 nan 0.000 0.486 81 I N 0.442 121.065 120.570 0.089 0.000 2.569 81 I HA 0.130 4.293 4.170 -0.013 0.000 0.296 81 I C -0.475 175.704 176.117 0.103 0.000 1.028 81 I CA -0.845 60.502 61.300 0.078 0.000 1.082 81 I CB 2.147 40.221 38.000 0.122 0.000 1.264 81 I HN -0.187 nan 8.210 nan 0.000 0.429 82 D N 6.477 126.934 120.400 0.096 0.000 2.619 82 D HA 0.132 4.764 4.640 -0.013 0.000 0.224 82 D C 1.359 177.794 176.300 0.225 0.000 1.133 82 D CA -0.169 53.923 54.000 0.154 0.000 1.017 82 D CB 0.458 41.354 40.800 0.161 0.000 1.077 82 D HN 0.295 nan 8.370 nan 0.000 0.503 83 I N 1.540 122.192 120.570 0.137 0.000 2.065 83 I HA -0.336 3.827 4.170 -0.013 0.000 0.236 83 I C 2.110 178.246 176.117 0.032 0.000 1.028 83 I CA 1.369 62.706 61.300 0.062 0.000 1.299 83 I CB -0.991 37.010 38.000 0.001 0.000 1.015 83 I HN 0.408 nan 8.210 nan 0.000 0.396 84 E N 0.254 120.473 120.200 0.032 0.000 2.068 84 E HA -0.325 4.017 4.350 -0.013 0.000 0.207 84 E C 2.077 178.676 176.600 -0.002 0.000 1.032 84 E CA 2.124 58.528 56.400 0.006 0.000 0.839 84 E CB -0.200 29.512 29.700 0.019 0.000 0.758 84 E HN 0.452 nan 8.360 nan 0.000 0.457 85 E N 0.699 120.935 120.200 0.059 0.000 2.070 85 E HA -0.226 4.116 4.350 -0.013 0.000 0.197 85 E C 1.841 178.353 176.600 -0.147 0.000 1.004 85 E CA 1.668 58.096 56.400 0.048 0.000 0.805 85 E CB -0.330 29.513 29.700 0.238 0.000 0.744 85 E HN 0.271 nan 8.360 nan 0.000 0.451 86 A N -0.422 122.279 122.820 -0.198 0.000 1.908 86 A HA -0.208 4.105 4.320 -0.013 0.000 0.218 86 A C 2.470 179.864 177.584 -0.317 0.000 1.181 86 A CA 2.313 54.029 52.037 -0.536 0.000 0.627 86 A CB -1.177 17.680 19.000 -0.239 0.000 0.818 86 A HN 0.417 nan 8.150 nan 0.000 0.445 87 T N -0.339 114.099 114.554 -0.193 0.000 2.788 87 T HA -0.154 4.188 4.350 -0.013 0.000 0.268 87 T C 1.928 176.536 174.700 -0.154 0.000 1.044 87 T CA 1.705 63.697 62.100 -0.181 0.000 1.139 87 T CB -0.192 68.592 68.868 -0.140 0.000 0.867 87 T HN 0.678 nan 8.240 nan 0.000 0.454 88 K N 1.103 121.426 120.400 -0.129 0.000 2.147 88 K HA -0.031 4.281 4.320 -0.013 0.000 0.205 88 K C 2.022 178.557 176.600 -0.108 0.000 1.049 88 K CA 1.039 57.268 56.287 -0.097 0.000 0.936 88 K CB 0.008 32.467 32.500 -0.069 0.000 0.722 88 K HN 0.180 nan 8.250 nan 0.000 0.446 89 R N -0.454 119.945 120.500 -0.168 0.000 2.320 89 R HA 0.093 4.426 4.340 -0.013 0.000 0.211 89 R C 0.586 176.813 176.300 -0.122 0.000 0.931 89 R CA 0.484 56.486 56.100 -0.163 0.000 1.071 89 R CB 0.308 30.441 30.300 -0.279 0.000 1.025 89 R HN 0.463 nan 8.270 nan 0.000 0.495 90 G N 1.693 110.425 108.800 -0.112 0.000 2.225 90 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.267 90 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.267 90 G C 0.081 174.986 174.900 0.008 0.000 1.024 90 G CA 0.035 45.105 45.100 -0.051 0.000 0.784 90 G HN 0.295 nan 8.290 nan 0.000 0.507 91 I N 0.118 120.624 120.570 -0.108 0.000 2.353 91 I HA 0.385 4.547 4.170 -0.013 0.000 0.293 91 I C 0.205 176.279 176.117 -0.072 0.000 0.992 91 I CA -1.197 60.074 61.300 -0.047 0.000 1.268 91 I CB 0.808 38.678 38.000 -0.217 0.000 1.387 91 I HN -0.015 nan 8.210 nan 0.000 0.478 92 Y N 5.212 125.404 120.300 -0.180 0.000 2.304 92 Y HA 0.368 4.909 4.550 -0.015 0.000 0.328 92 Y C 0.191 175.978 175.900 -0.189 0.000 1.123 92 Y CA -0.560 57.420 58.100 -0.199 0.000 1.218 92 Y CB 1.099 39.366 38.460 -0.322 0.000 1.207 92 Y HN 0.164 nan 8.280 nan 0.000 0.495 93 V N 3.585 123.476 119.914 -0.039 0.000 2.407 93 V HA 0.447 4.560 4.120 -0.013 0.000 0.291 93 V C -0.166 175.895 176.094 -0.055 0.000 1.018 93 V CA -0.861 61.414 62.300 -0.041 0.000 0.842 93 V CB 1.465 33.253 31.823 -0.058 0.000 0.996 93 V HN 0.889 nan 8.190 nan 0.000 0.426 94 T N 1.685 116.225 114.554 -0.023 0.000 2.940 94 T HA 0.738 5.081 4.350 -0.013 0.000 0.288 94 T C -0.512 174.199 174.700 0.020 0.000 1.033 94 T CA -0.827 61.269 62.100 -0.007 0.000 1.033 94 T CB 2.363 71.236 68.868 0.009 0.000 1.079 94 T HN 0.677 nan 8.240 nan 0.000 0.496 95 N N -0.698 118.024 118.700 0.037 0.000 3.038 95 N HA 0.426 5.159 4.740 -0.013 0.000 0.307 95 N C -0.951 174.579 175.510 0.034 0.000 1.441 95 N CA -0.824 52.268 53.050 0.070 0.000 0.772 95 N CB 1.188 39.774 38.487 0.166 0.000 1.651 95 N HN 0.817 nan 8.380 nan 0.000 0.593 96 T N -2.494 112.062 114.554 0.004 0.000 3.390 96 T HA 0.424 4.766 4.350 -0.013 0.000 0.315 96 T C -2.623 172.059 174.700 -0.029 0.000 1.799 96 T CA -1.356 60.722 62.100 -0.036 0.000 1.553 96 T CB 0.235 69.026 68.868 -0.128 0.000 1.002 96 T HN 0.374 nan 8.240 nan 0.000 0.715 97 P HA 0.276 nan 4.420 nan 0.000 0.274 97 P C 0.146 177.444 177.300 -0.004 0.000 1.256 97 P CA 0.229 63.333 63.100 0.007 0.000 0.795 97 P CB 0.899 32.617 31.700 0.031 0.000 1.038 98 D N -1.612 118.785 120.400 -0.005 0.000 3.958 98 D HA -0.227 4.405 4.640 -0.013 0.000 0.210 98 D C 1.563 177.856 176.300 -0.011 0.000 1.329 98 D CA 2.381 56.378 54.000 -0.006 0.000 2.355 98 D CB -1.781 39.020 40.800 0.001 0.000 1.233 98 D HN 0.392 nan 8.370 nan 0.000 0.407 99 V N 0.511 120.416 119.914 -0.015 0.000 2.794 99 V HA -0.181 3.931 4.120 -0.013 0.000 0.260 99 V C 1.976 178.054 176.094 -0.025 0.000 1.103 99 V CA 2.540 64.829 62.300 -0.018 0.000 1.125 99 V CB -0.800 31.008 31.823 -0.025 0.000 0.702 99 V HN 0.392 nan 8.190 nan 0.000 0.494 100 L N -2.769 118.433 121.223 -0.035 0.000 2.906 100 L HA 0.491 4.823 4.340 -0.013 0.000 0.255 100 L C 1.716 178.572 176.870 -0.023 0.000 1.166 100 L CA 0.627 55.444 54.840 -0.037 0.000 0.977 100 L CB -1.283 40.738 42.059 -0.064 0.000 1.313 100 L HN 0.002 nan 8.230 nan 0.000 0.549 101 T N 0.237 114.781 114.554 -0.016 0.000 2.622 101 T HA -0.171 4.171 4.350 -0.013 0.000 0.266 101 T C 1.365 176.061 174.700 -0.006 0.000 1.047 101 T CA 2.285 64.378 62.100 -0.012 0.000 1.159 101 T CB -0.208 68.654 68.868 -0.010 0.000 0.863 101 T HN 0.442 nan 8.240 nan 0.000 0.422 102 D N 1.098 121.496 120.400 -0.003 0.000 2.144 102 D HA 0.009 4.642 4.640 -0.013 0.000 0.200 102 D C 2.402 178.705 176.300 0.005 0.000 0.978 102 D CA 1.094 55.095 54.000 0.001 0.000 0.833 102 D CB -0.373 40.429 40.800 0.003 0.000 0.961 102 D HN 0.391 nan 8.370 nan 0.000 0.470 103 A N 0.823 123.644 122.820 0.001 0.000 1.865 103 A HA -0.195 4.117 4.320 -0.013 0.000 0.217 103 A C 2.416 180.000 177.584 0.000 0.000 1.191 103 A CA 2.297 54.334 52.037 -0.001 0.000 0.623 103 A CB -1.000 17.994 19.000 -0.010 0.000 0.826 103 A HN 0.207 nan 8.150 nan 0.000 0.444 104 T N 0.156 114.708 114.554 -0.004 0.000 2.777 104 T HA 0.046 4.389 4.350 -0.013 0.000 0.266 104 T C 2.211 176.912 174.700 0.003 0.000 1.040 104 T CA 1.478 63.574 62.100 -0.007 0.000 1.141 104 T CB -0.441 68.417 68.868 -0.016 0.000 0.868 104 T HN 0.605 nan 8.240 nan 0.000 0.444 105 A N 2.147 124.976 122.820 0.015 0.000 1.877 105 A HA -0.155 4.157 4.320 -0.013 0.000 0.216 105 A C 2.126 179.756 177.584 0.078 0.000 1.186 105 A CA 1.706 53.770 52.037 0.044 0.000 0.620 105 A CB -0.711 18.308 19.000 0.032 0.000 0.822 105 A HN 0.328 nan 8.150 nan 0.000 0.443 106 D N -0.441 119.988 120.400 0.049 0.000 2.123 106 D HA -0.149 4.483 4.640 -0.013 0.000 0.196 106 D C 1.822 178.165 176.300 0.071 0.000 0.992 106 D CA 1.394 55.429 54.000 0.059 0.000 0.833 106 D CB -0.398 40.422 40.800 0.033 0.000 0.954 106 D HN 0.369 nan 8.370 nan 0.000 0.455 107 L N 0.529 121.774 121.223 0.036 0.000 2.093 107 L HA -0.032 4.300 4.340 -0.013 0.000 0.208 107 L C 2.107 178.976 176.870 -0.002 0.000 1.085 107 L CA 1.455 56.304 54.840 0.014 0.000 0.755 107 L CB -0.463 41.592 42.059 -0.006 0.000 0.904 107 L HN -0.042 nan 8.230 nan 0.000 0.435 108 A N -0.687 122.132 122.820 -0.002 0.000 1.865 108 A HA -0.252 4.061 4.320 -0.013 0.000 0.217 108 A C 2.163 179.683 177.584 -0.107 0.000 1.191 108 A CA 2.039 54.039 52.037 -0.061 0.000 0.623 108 A CB -1.263 17.709 19.000 -0.048 0.000 0.826 108 A HN 0.443 nan 8.150 nan 0.000 0.444 109 F N 0.200 120.073 119.950 -0.129 0.000 2.269 109 F HA -0.084 4.432 4.527 -0.018 0.000 0.301 109 F C 2.626 178.335 175.800 -0.152 0.000 1.082 109 F CA 0.867 58.754 58.000 -0.188 0.000 1.360 109 F CB -0.123 38.767 39.000 -0.184 0.000 1.041 109 F HN 0.278 nan 8.300 nan 0.000 0.512 110 A N -0.086 122.767 122.820 0.055 0.000 1.873 110 A HA -0.122 4.190 4.320 -0.013 0.000 0.215 110 A C 2.185 179.747 177.584 -0.036 0.000 1.186 110 A CA 1.320 53.371 52.037 0.023 0.000 0.616 110 A CB -0.958 18.057 19.000 0.026 0.000 0.823 110 A HN 0.363 nan 8.150 nan 0.000 0.442 111 L N -0.773 120.409 121.223 -0.067 0.000 2.141 111 L HA -0.116 4.217 4.340 -0.013 0.000 0.209 111 L C 2.564 179.355 176.870 -0.132 0.000 1.094 111 L CA 0.913 55.702 54.840 -0.085 0.000 0.763 111 L CB -0.412 41.592 42.059 -0.090 0.000 0.908 111 L HN 0.481 nan 8.230 nan 0.000 0.437 112 L N -0.354 120.726 121.223 -0.238 0.000 2.005 112 L HA -0.226 4.107 4.340 -0.013 0.000 0.207 112 L C 2.475 179.173 176.870 -0.287 0.000 1.072 112 L CA 1.416 56.040 54.840 -0.360 0.000 0.744 112 L CB -0.043 41.553 42.059 -0.773 0.000 0.895 112 L HN 0.157 nan 8.230 nan 0.000 0.433 113 L N -0.405 120.671 121.223 -0.245 0.000 2.027 113 L HA -0.173 4.159 4.340 -0.013 0.000 0.206 113 L C 2.834 179.671 176.870 -0.055 0.000 1.074 113 L CA 1.237 56.002 54.840 -0.125 0.000 0.745 113 L CB -0.849 41.192 42.059 -0.030 0.000 0.898 113 L HN 0.321 nan 8.230 nan 0.000 0.433 114 A N -0.509 122.286 122.820 -0.043 0.000 1.908 114 A HA -0.228 4.084 4.320 -0.013 0.000 0.218 114 A C 2.379 179.938 177.584 -0.040 0.000 1.181 114 A CA 2.538 54.561 52.037 -0.023 0.000 0.627 114 A CB -1.002 17.990 19.000 -0.013 0.000 0.818 114 A HN 0.423 nan 8.150 nan 0.000 0.445 115 T N -0.052 114.472 114.554 -0.049 0.000 2.812 115 T HA 0.103 4.446 4.350 -0.013 0.000 0.264 115 T C 2.105 176.761 174.700 -0.074 0.000 1.042 115 T CA 1.283 63.356 62.100 -0.046 0.000 1.140 115 T CB -0.316 68.537 68.868 -0.025 0.000 0.870 115 T HN 0.573 nan 8.240 nan 0.000 0.445 116 A N 1.077 123.891 122.820 -0.011 0.000 2.119 116 A HA 0.038 4.350 4.320 -0.013 0.000 0.217 116 A C 2.077 179.616 177.584 -0.074 0.000 1.153 116 A CA 0.786 52.873 52.037 0.083 0.000 0.692 116 A CB -0.040 19.116 19.000 0.261 0.000 0.799 116 A HN 0.152 nan 8.150 nan 0.000 0.458 117 R N -1.486 118.921 120.500 -0.154 0.000 2.476 117 R HA 0.142 4.474 4.340 -0.013 0.000 0.276 117 R C -0.474 175.792 176.300 -0.057 0.000 0.941 117 R CA 0.132 56.167 56.100 -0.107 0.000 1.088 117 R CB -0.180 30.138 30.300 0.029 0.000 1.216 117 R HN 0.672 nan 8.270 nan 0.000 0.533 118 H N -1.019 118.112 119.070 0.102 0.000 2.969 118 H HA -0.114 4.436 4.556 -0.011 0.000 0.269 118 H C 1.350 176.725 175.328 0.079 0.000 1.230 118 H CA 0.673 56.791 56.048 0.117 0.000 1.123 118 H CB -2.196 27.701 29.762 0.225 0.000 1.289 118 H HN -0.052 nan 8.280 nan 0.000 0.364 119 V N 0.250 120.218 119.914 0.089 0.000 2.219 119 V HA -0.301 3.811 4.120 -0.013 0.000 0.248 119 V C 2.579 178.702 176.094 0.047 0.000 1.053 119 V CA 2.292 64.617 62.300 0.042 0.000 1.009 119 V CB -0.712 31.124 31.823 0.022 0.000 0.636 119 V HN 0.338 nan 8.190 nan 0.000 0.445 120 V N 0.047 119.993 119.914 0.054 0.000 2.380 120 V HA -0.333 3.779 4.120 -0.013 0.000 0.251 120 V C 2.384 178.524 176.094 0.076 0.000 1.063 120 V CA 2.551 64.881 62.300 0.049 0.000 1.055 120 V CB -0.813 31.031 31.823 0.034 0.000 0.657 120 V HN 0.618 nan 8.190 nan 0.000 0.455 121 K N 0.377 120.853 120.400 0.127 0.000 2.031 121 K HA -0.060 4.252 4.320 -0.013 0.000 0.205 121 K C 2.259 178.983 176.600 0.206 0.000 1.049 121 K CA 1.397 57.781 56.287 0.162 0.000 0.939 121 K CB -0.649 31.966 32.500 0.192 0.000 0.717 121 K HN 0.411 nan 8.250 nan 0.000 0.438 122 G N 1.509 110.411 108.800 0.170 0.000 2.469 122 G HA2 -0.345 3.608 3.960 -0.013 0.000 0.219 122 G HA3 -0.345 3.608 3.960 -0.013 0.000 0.219 122 G C 1.329 176.202 174.900 -0.044 0.000 1.150 122 G CA 1.222 46.250 45.100 -0.121 0.000 0.763 122 G HN 0.510 nan 8.290 nan 0.000 0.561 123 D N 0.354 120.747 120.400 -0.012 0.000 2.123 123 D HA -0.138 4.495 4.640 -0.013 0.000 0.196 123 D C 2.416 178.748 176.300 0.055 0.000 0.992 123 D CA 0.862 54.864 54.000 0.003 0.000 0.833 123 D CB -0.155 40.654 40.800 0.014 0.000 0.954 123 D HN 0.316 nan 8.370 nan 0.000 0.455 124 R N -1.017 119.541 120.500 0.096 0.000 2.092 124 R HA -0.141 4.192 4.340 -0.013 0.000 0.231 124 R C 2.375 178.790 176.300 0.192 0.000 1.119 124 R CA 0.768 56.941 56.100 0.120 0.000 0.970 124 R CB -0.408 29.961 30.300 0.114 0.000 0.864 124 R HN 0.157 nan 8.270 nan 0.000 0.440 125 F N 0.472 120.448 119.950 0.044 0.000 2.134 125 F HA -0.154 4.365 4.527 -0.013 0.000 0.299 125 F C 1.813 177.676 175.800 0.105 0.000 1.097 125 F CA 1.162 59.210 58.000 0.080 0.000 1.264 125 F CB -0.318 38.752 39.000 0.117 0.000 1.001 125 F HN -0.219 nan 8.300 nan 0.000 0.479 126 V N 0.352 120.266 119.914 0.001 0.000 2.302 126 V HA -0.172 3.940 4.120 -0.013 0.000 0.243 126 V C 2.585 178.727 176.094 0.080 0.000 1.036 126 V CA 1.903 64.212 62.300 0.015 0.000 1.020 126 V CB -0.660 31.147 31.823 -0.028 0.000 0.657 126 V HN 0.198 nan 8.190 nan 0.000 0.453 127 R N 0.915 121.453 120.500 0.063 0.000 2.088 127 R HA -0.204 4.129 4.340 -0.013 0.000 0.232 127 R C 2.705 179.039 176.300 0.057 0.000 1.136 127 R CA 2.226 58.362 56.100 0.061 0.000 0.926 127 R CB -0.581 29.751 30.300 0.053 0.000 0.837 127 R HN 0.657 nan 8.270 nan 0.000 0.429 128 S N -1.373 114.365 115.700 0.063 0.000 2.400 128 S HA -0.134 4.329 4.470 -0.013 0.000 0.234 128 S C 1.557 176.185 174.600 0.047 0.000 1.049 128 S CA 1.593 59.828 58.200 0.060 0.000 1.039 128 S CB -0.428 62.821 63.200 0.082 0.000 0.856 128 S HN 0.742 nan 8.310 nan 0.000 0.465 129 G N 0.155 108.978 108.800 0.038 0.000 2.211 129 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.201 129 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.201 129 G C 0.635 175.537 174.900 0.003 0.000 0.997 129 G CA 0.438 45.550 45.100 0.020 0.000 0.652 129 G HN 0.359 nan 8.290 nan 0.000 0.500 130 E N -0.204 120.003 120.200 0.012 0.000 2.204 130 E HA -0.088 4.255 4.350 -0.013 0.000 0.195 130 E C 1.878 178.405 176.600 -0.122 0.000 0.990 130 E CA 1.505 57.928 56.400 0.039 0.000 0.821 130 E CB -0.186 29.641 29.700 0.212 0.000 0.750 130 E HN 0.677 nan 8.360 nan 0.000 0.477 131 W N 2.155 123.016 121.300 -0.731 0.000 2.354 131 W HA -0.193 4.461 4.660 -0.011 0.000 0.315 131 W C 2.302 178.665 176.519 -0.259 0.000 1.206 131 W CA 1.898 58.703 57.345 -0.900 0.000 1.290 131 W CB -0.707 28.278 29.460 -0.792 0.000 1.152 131 W HN -0.045 nan 8.180 nan 0.000 0.489 132 K N 1.095 121.401 120.400 -0.156 0.000 1.991 132 K HA -0.238 4.074 4.320 -0.013 0.000 0.212 132 K C 2.234 178.779 176.600 -0.091 0.000 1.049 132 K CA 2.519 58.676 56.287 -0.216 0.000 0.932 132 K CB -0.952 31.463 32.500 -0.142 0.000 0.717 132 K HN 0.064 nan 8.250 nan 0.000 0.441 133 K N 0.219 120.605 120.400 -0.024 0.000 2.032 133 K HA -0.216 4.096 4.320 -0.013 0.000 0.218 133 K C 2.271 178.913 176.600 0.069 0.000 1.054 133 K CA 2.004 58.306 56.287 0.025 0.000 0.941 133 K CB -0.222 32.306 32.500 0.047 0.000 0.720 133 K HN 0.087 nan 8.250 nan 0.000 0.449 134 R N -0.887 119.699 120.500 0.143 0.000 2.249 134 R HA -0.127 4.206 4.340 -0.013 0.000 0.230 134 R C 1.486 177.901 176.300 0.192 0.000 1.121 134 R CA 1.105 57.341 56.100 0.228 0.000 0.997 134 R CB -0.192 30.368 30.300 0.434 0.000 0.867 134 R HN 0.709 nan 8.270 nan 0.000 0.465 135 G N -0.224 108.637 108.800 0.102 0.000 2.347 135 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.247 135 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.247 135 G C 0.288 175.219 174.900 0.053 0.000 1.037 135 G CA 0.396 45.520 45.100 0.041 0.000 0.622 135 G HN 0.220 nan 8.290 nan 0.000 0.521 136 V N 1.330 121.352 119.914 0.180 0.000 2.614 136 V HA 0.594 4.706 4.120 -0.013 0.000 0.291 136 V C 1.444 177.631 176.094 0.154 0.000 1.049 136 V CA 0.790 63.167 62.300 0.127 0.000 1.038 136 V CB 1.225 33.092 31.823 0.074 0.000 0.980 136 V HN 0.826 nan 8.190 nan 0.000 0.481 137 A N 3.912 126.797 122.820 0.108 0.000 1.909 137 A HA 0.205 4.517 4.320 -0.013 0.000 0.210 137 A C 0.481 178.371 177.584 0.510 0.000 1.273 137 A CA 0.195 52.382 52.037 0.251 0.000 0.654 137 A CB 0.085 19.145 19.000 0.100 0.000 0.945 137 A HN 0.818 nan 8.150 nan 0.000 0.471 138 W N -0.025 121.305 121.300 0.051 0.000 2.756 138 W HA 0.589 5.242 4.660 -0.012 0.000 0.333 138 W C -1.120 175.297 176.519 -0.171 0.000 1.025 138 W CA -0.470 56.875 57.345 0.000 0.000 1.246 138 W CB 1.059 30.547 29.460 0.046 0.000 1.358 138 W HN 0.390 nan 8.180 nan 0.000 0.444 139 H N 6.165 124.835 119.070 -0.666 0.000 2.524 139 H HA 0.451 4.999 4.556 -0.013 0.000 0.353 139 H C -1.873 172.984 175.328 -0.786 0.000 1.136 139 H CA -2.078 53.559 56.048 -0.686 0.000 1.193 139 H CB 2.787 31.741 29.762 -1.347 0.000 1.558 139 H HN 0.142 nan 8.280 nan 0.000 0.515 140 P HA -0.099 nan 4.420 nan 0.000 0.223 140 P C -0.136 176.994 177.300 -0.282 0.000 1.144 140 P CA 1.453 64.255 63.100 -0.497 0.000 0.783 140 P CB 0.292 31.836 31.700 -0.259 0.000 0.771 141 K N -3.612 116.760 120.400 -0.046 0.000 2.402 141 K HA 0.096 4.409 4.320 -0.013 0.000 0.204 141 K C -0.178 176.604 176.600 0.302 0.000 1.056 141 K CA -0.368 56.031 56.287 0.186 0.000 1.069 141 K CB 0.209 32.875 32.500 0.276 0.000 0.888 141 K HN 0.044 nan 8.250 nan 0.000 0.546 142 W N 1.067 122.351 121.300 -0.027 0.000 2.202 142 W HA 0.209 4.861 4.660 -0.013 0.000 0.332 142 W C 0.556 177.051 176.519 -0.040 0.000 1.263 142 W CA -0.953 56.338 57.345 -0.089 0.000 1.223 142 W CB -0.252 29.243 29.460 0.059 0.000 1.128 142 W HN 0.066 nan 8.180 nan 0.000 0.573 143 F N 0.116 120.006 119.950 -0.101 0.000 3.105 143 F HA -0.288 4.231 4.527 -0.014 0.000 0.280 143 F C 0.762 176.524 175.800 -0.063 0.000 0.894 143 F CA -0.191 57.692 58.000 -0.195 0.000 0.992 143 F CB -1.957 36.984 39.000 -0.099 0.000 1.047 143 F HN -0.035 nan 8.300 nan 0.000 0.607 144 L N 0.416 121.645 121.223 0.009 0.000 2.578 144 L HA 0.319 4.652 4.340 -0.013 0.000 0.279 144 L C 1.111 178.056 176.870 0.125 0.000 1.227 144 L CA 1.208 56.066 54.840 0.029 0.000 0.900 144 L CB -0.098 41.929 42.059 -0.053 0.000 1.144 144 L HN 0.270 nan 8.230 nan 0.000 0.496 145 G N 2.134 110.983 108.800 0.082 0.000 3.015 145 G HA2 0.498 4.450 3.960 -0.013 0.000 0.281 145 G HA3 0.498 4.450 3.960 -0.013 0.000 0.281 145 G C -1.704 173.110 174.900 -0.144 0.000 1.386 145 G CA -0.503 44.609 45.100 0.020 0.000 0.959 145 G HN 0.268 nan 8.290 nan 0.000 0.522 146 Y N 0.819 121.172 120.300 0.087 0.000 2.308 146 Y HA 0.272 4.815 4.550 -0.012 0.000 0.329 146 Y C 0.861 176.869 175.900 0.180 0.000 1.111 146 Y CA -0.442 57.732 58.100 0.124 0.000 1.179 146 Y CB 1.013 39.542 38.460 0.115 0.000 1.201 146 Y HN 0.306 nan 8.280 nan 0.000 0.483 147 D N 1.150 121.752 120.400 0.337 0.000 2.361 147 D HA 0.090 4.722 4.640 -0.013 0.000 0.239 147 D C 0.351 176.880 176.300 0.382 0.000 1.200 147 D CA 0.359 54.540 54.000 0.301 0.000 0.915 147 D CB 1.738 42.693 40.800 0.259 0.000 1.170 147 D HN 0.381 nan 8.370 nan 0.000 0.444 148 V N -0.051 120.053 119.914 0.316 0.000 3.229 148 V HA -0.026 4.086 4.120 -0.013 0.000 0.239 148 V C 0.127 176.392 176.094 0.284 0.000 1.390 148 V CA -0.206 62.208 62.300 0.189 0.000 1.231 148 V CB -0.099 31.683 31.823 -0.069 0.000 1.025 148 V HN 0.467 nan 8.190 nan 0.000 0.461 149 Y N 2.024 122.501 120.300 0.295 0.000 2.610 149 Y HA 0.411 4.953 4.550 -0.013 0.000 0.332 149 Y C 1.384 177.406 175.900 0.203 0.000 1.201 149 Y CA 1.435 59.708 58.100 0.287 0.000 1.465 149 Y CB 0.819 39.403 38.460 0.207 0.000 1.283 149 Y HN 0.351 nan 8.280 nan 0.000 0.563 150 G N 3.451 112.088 108.800 -0.271 0.000 2.220 150 G HA2 -0.290 3.663 3.960 -0.013 0.000 0.269 150 G HA3 -0.290 3.663 3.960 -0.013 0.000 0.269 150 G C 0.548 175.469 174.900 0.036 0.000 0.977 150 G CA 0.372 45.409 45.100 -0.105 0.000 0.634 150 G HN 0.486 nan 8.290 nan 0.000 0.539 151 K N 0.244 120.709 120.400 0.108 0.000 2.155 151 K HA 0.545 4.858 4.320 -0.013 0.000 0.237 151 K C 0.316 176.990 176.600 0.124 0.000 1.040 151 K CA -0.070 56.308 56.287 0.151 0.000 0.912 151 K CB 0.104 32.778 32.500 0.290 0.000 1.137 151 K HN 0.081 nan 8.250 nan 0.000 0.498 152 T N 1.416 116.040 114.554 0.116 0.000 2.749 152 T HA 0.408 4.750 4.350 -0.013 0.000 0.287 152 T C -0.017 174.757 174.700 0.124 0.000 0.970 152 T CA -0.410 61.740 62.100 0.083 0.000 0.980 152 T CB 0.274 69.157 68.868 0.026 0.000 0.924 152 T HN 0.346 nan 8.240 nan 0.000 0.456 153 I N 2.642 123.278 120.570 0.111 0.000 2.460 153 I HA 0.710 4.872 4.170 -0.013 0.000 0.298 153 I C 0.187 176.339 176.117 0.058 0.000 0.989 153 I CA -0.530 60.834 61.300 0.106 0.000 1.173 153 I CB 1.046 39.083 38.000 0.062 0.000 1.338 153 I HN 0.693 nan 8.210 nan 0.000 0.456 154 G N 8.435 117.256 108.800 0.035 0.000 2.533 154 G HA2 0.500 4.452 3.960 -0.013 0.000 0.310 154 G HA3 0.500 4.452 3.960 -0.013 0.000 0.310 154 G C -0.789 174.126 174.900 0.024 0.000 1.266 154 G CA -0.407 44.703 45.100 0.016 0.000 0.967 154 G HN 0.384 nan 8.290 nan 0.000 0.493 155 I N 3.266 123.872 120.570 0.061 0.000 2.325 155 I HA 0.318 4.481 4.170 -0.013 0.000 0.291 155 I C 0.123 176.291 176.117 0.086 0.000 1.019 155 I CA -1.013 60.323 61.300 0.059 0.000 1.302 155 I CB 1.303 39.343 38.000 0.066 0.000 1.401 155 I HN 0.321 nan 8.210 nan 0.000 0.485 156 I N 5.314 125.919 120.570 0.058 0.000 2.337 156 I HA 0.469 4.631 4.170 -0.013 0.000 0.285 156 I C 0.461 176.615 176.117 0.061 0.000 1.041 156 I CA -0.160 61.197 61.300 0.096 0.000 1.199 156 I CB 1.151 39.202 38.000 0.085 0.000 1.370 156 I HN 0.845 nan 8.210 nan 0.000 0.470 157 G N 5.621 114.456 108.800 0.059 0.000 2.662 157 G HA2 -0.154 3.799 3.960 -0.013 0.000 0.558 157 G HA3 -0.154 3.799 3.960 -0.013 0.000 0.558 157 G C -0.795 174.105 174.900 -0.000 0.000 1.081 157 G CA -0.935 44.175 45.100 0.016 0.000 1.261 157 G HN 0.472 nan 8.290 nan 0.000 0.559 158 L N 2.836 124.052 121.223 -0.011 0.000 2.796 158 L HA 0.595 4.927 4.340 -0.013 0.000 0.235 158 L C 1.281 178.089 176.870 -0.103 0.000 1.344 158 L CA 0.871 55.644 54.840 -0.112 0.000 1.245 158 L CB -0.336 41.501 42.059 -0.370 0.000 1.556 158 L HN 0.669 nan 8.230 nan 0.000 0.423 159 G N -0.345 108.421 108.800 -0.057 0.000 2.882 159 G HA2 0.186 4.138 3.960 -0.013 0.000 0.164 159 G HA3 0.186 4.138 3.960 -0.013 0.000 0.164 159 G C 0.940 175.815 174.900 -0.041 0.000 1.429 159 G CA -0.379 44.696 45.100 -0.042 0.000 1.059 159 G HN 0.329 nan 8.290 nan 0.000 0.581 160 R N -0.896 119.589 120.500 -0.026 0.000 2.082 160 R HA -0.091 4.241 4.340 -0.013 0.000 0.234 160 R C 2.517 178.803 176.300 -0.023 0.000 1.136 160 R CA 1.507 57.594 56.100 -0.022 0.000 0.935 160 R CB -0.509 29.784 30.300 -0.012 0.000 0.842 160 R HN 0.337 nan 8.270 nan 0.000 0.430 161 I N 0.173 120.730 120.570 -0.023 0.000 2.179 161 I HA -0.133 4.029 4.170 -0.013 0.000 0.242 161 I C 2.558 178.666 176.117 -0.017 0.000 1.088 161 I CA 1.684 62.973 61.300 -0.019 0.000 1.357 161 I CB -1.855 36.130 38.000 -0.024 0.000 1.051 161 I HN 0.332 nan 8.210 nan 0.000 0.409 162 G N 0.467 109.252 108.800 -0.026 0.000 2.469 162 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.219 162 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.219 162 G C 1.602 176.483 174.900 -0.032 0.000 1.150 162 G CA 0.598 45.682 45.100 -0.026 0.000 0.763 162 G HN 0.462 nan 8.290 nan 0.000 0.561 163 Q N 0.142 119.910 119.800 -0.053 0.000 2.084 163 Q HA 0.025 4.358 4.340 -0.013 0.000 0.202 163 Q C 3.047 179.030 176.000 -0.028 0.000 0.978 163 Q CA 1.154 56.921 55.803 -0.061 0.000 0.844 163 Q CB -0.281 28.416 28.738 -0.070 0.000 0.898 163 Q HN 0.486 nan 8.270 nan 0.000 0.426 164 A N 1.162 123.972 122.820 -0.016 0.000 1.883 164 A HA -0.204 4.109 4.320 -0.013 0.000 0.217 164 A C 2.047 179.639 177.584 0.013 0.000 1.186 164 A CA 1.335 53.368 52.037 -0.006 0.000 0.624 164 A CB -0.760 18.238 19.000 -0.003 0.000 0.822 164 A HN 0.333 nan 8.150 nan 0.000 0.444 165 I N -0.266 120.333 120.570 0.047 0.000 2.335 165 I HA -0.303 3.860 4.170 -0.013 0.000 0.251 165 I C 2.855 179.063 176.117 0.152 0.000 1.129 165 I CA 0.995 62.378 61.300 0.138 0.000 1.402 165 I CB -0.285 37.786 38.000 0.120 0.000 1.069 165 I HN 0.387 nan 8.210 nan 0.000 0.424 166 A N 0.734 123.595 122.820 0.068 0.000 1.929 166 A HA -0.171 4.141 4.320 -0.013 0.000 0.216 166 A C 2.303 179.905 177.584 0.030 0.000 1.176 166 A CA 1.288 53.359 52.037 0.057 0.000 0.628 166 A CB -0.297 18.709 19.000 0.010 0.000 0.816 166 A HN 0.302 nan 8.150 nan 0.000 0.444 167 K N -0.352 120.046 120.400 -0.002 0.000 2.026 167 K HA -0.115 4.197 4.320 -0.013 0.000 0.208 167 K C 2.236 178.800 176.600 -0.060 0.000 1.048 167 K CA 1.550 57.822 56.287 -0.025 0.000 0.929 167 K CB -0.195 32.286 32.500 -0.030 0.000 0.713 167 K HN 0.388 nan 8.250 nan 0.000 0.439 168 R N 0.418 120.840 120.500 -0.131 0.000 2.120 168 R HA -0.057 4.275 4.340 -0.013 0.000 0.234 168 R C 2.297 178.398 176.300 -0.331 0.000 1.123 168 R CA 1.122 57.023 56.100 -0.332 0.000 0.975 168 R CB -0.312 29.609 30.300 -0.633 0.000 0.866 168 R HN 0.180 nan 8.270 nan 0.000 0.446 169 A N 1.332 124.090 122.820 -0.103 0.000 2.067 169 A HA -0.173 4.140 4.320 -0.013 0.000 0.219 169 A C 2.014 179.675 177.584 0.128 0.000 1.158 169 A CA 1.204 53.343 52.037 0.170 0.000 0.661 169 A CB -0.262 18.891 19.000 0.254 0.000 0.801 169 A HN 0.211 nan 8.150 nan 0.000 0.452 170 K N -0.451 119.980 120.400 0.051 0.000 2.155 170 K HA -0.045 4.267 4.320 -0.013 0.000 0.203 170 K C 1.963 178.577 176.600 0.023 0.000 1.052 170 K CA 1.077 57.381 56.287 0.028 0.000 0.948 170 K CB -0.430 32.075 32.500 0.008 0.000 0.728 170 K HN 0.371 nan 8.250 nan 0.000 0.448 171 G N 0.196 109.013 108.800 0.027 0.000 2.422 171 G HA2 -0.206 3.747 3.960 -0.013 0.000 0.218 171 G HA3 -0.206 3.747 3.960 -0.013 0.000 0.218 171 G C 0.930 175.806 174.900 -0.041 0.000 1.146 171 G CA 0.467 45.549 45.100 -0.029 0.000 0.769 171 G HN 0.266 nan 8.290 nan 0.000 0.547 172 F N 0.672 120.602 119.950 -0.033 0.000 2.804 172 F HA 0.222 4.743 4.527 -0.010 0.000 0.303 172 F C 1.453 176.938 175.800 -0.526 0.000 1.154 172 F CA 0.000 57.982 58.000 -0.031 0.000 1.401 172 F CB -0.459 38.584 39.000 0.073 0.000 1.106 172 F HN 0.230 nan 8.300 nan 0.000 0.568 173 N N 0.853 119.407 118.700 -0.243 0.000 2.693 173 N HA -0.240 4.493 4.740 -0.013 0.000 0.249 173 N C -0.107 175.260 175.510 -0.239 0.000 1.119 173 N CA -0.081 52.772 53.050 -0.329 0.000 0.717 173 N CB -0.728 37.383 38.487 -0.626 0.000 1.071 173 N HN 0.272 nan 8.380 nan 0.000 0.555 174 M N 0.433 119.986 119.600 -0.079 0.000 2.202 174 M HA 0.144 4.616 4.480 -0.013 0.000 0.316 174 M C 0.946 177.255 176.300 0.014 0.000 1.138 174 M CA 0.069 55.366 55.300 -0.005 0.000 1.151 174 M CB 0.668 33.312 32.600 0.074 0.000 1.422 174 M HN 0.068 nan 8.290 nan 0.000 0.471 175 R N 1.791 122.311 120.500 0.032 0.000 2.308 175 R HA 0.488 4.820 4.340 -0.013 0.000 0.305 175 R C -1.467 174.866 176.300 0.055 0.000 1.053 175 R CA -0.267 55.855 56.100 0.037 0.000 0.957 175 R CB 0.381 30.700 30.300 0.032 0.000 1.022 175 R HN 0.681 nan 8.270 nan 0.000 0.461 176 I N 6.777 127.386 120.570 0.064 0.000 2.330 176 I HA 0.256 4.418 4.170 -0.013 0.000 0.289 176 I C -0.348 175.833 176.117 0.105 0.000 1.001 176 I CA -0.538 60.814 61.300 0.086 0.000 1.193 176 I CB 1.270 39.327 38.000 0.094 0.000 1.345 176 I HN 0.393 nan 8.210 nan 0.000 0.461 177 L N 7.348 128.622 121.223 0.085 0.000 2.334 177 L HA 0.602 4.934 4.340 -0.013 0.000 0.276 177 L C -0.933 175.996 176.870 0.098 0.000 1.014 177 L CA -1.031 53.839 54.840 0.049 0.000 0.815 177 L CB 1.694 43.742 42.059 -0.018 0.000 1.268 177 L HN 0.525 nan 8.230 nan 0.000 0.428 178 Y N 1.524 121.772 120.300 -0.086 0.000 2.544 178 Y HA 0.608 5.150 4.550 -0.014 0.000 0.342 178 Y C -1.861 173.877 175.900 -0.271 0.000 1.062 178 Y CA -1.418 56.614 58.100 -0.113 0.000 1.023 178 Y CB 1.390 39.811 38.460 -0.066 0.000 1.308 178 Y HN 0.452 nan 8.280 nan 0.000 0.457 179 Y N 2.714 122.847 120.300 -0.278 0.000 2.338 179 Y HA 0.729 5.270 4.550 -0.016 0.000 0.333 179 Y C -0.922 174.931 175.900 -0.078 0.000 0.968 179 Y CA -0.454 57.353 58.100 -0.488 0.000 1.123 179 Y CB 1.766 40.020 38.460 -0.344 0.000 1.165 179 Y HN 0.990 nan 8.280 nan 0.000 0.452 180 S N 4.247 119.638 115.700 -0.514 0.000 2.705 180 S HA 0.487 4.949 4.470 -0.013 0.000 0.280 180 S C 0.556 175.005 174.600 -0.251 0.000 1.174 180 S CA -0.819 57.240 58.200 -0.235 0.000 0.823 180 S CB 1.451 64.724 63.200 0.120 0.000 1.162 180 S HN 0.850 nan 8.310 nan 0.000 0.487 181 R N 0.114 120.549 120.500 -0.108 0.000 2.148 181 R HA 0.036 4.368 4.340 -0.013 0.000 0.227 181 R C 0.609 176.926 176.300 0.028 0.000 1.103 181 R CA 1.541 57.612 56.100 -0.049 0.000 0.983 181 R CB -0.358 29.931 30.300 -0.018 0.000 0.874 181 R HN 0.792 nan 8.270 nan 0.000 0.451 182 T N -2.451 112.157 114.554 0.091 0.000 2.841 182 T HA 0.463 4.805 4.350 -0.013 0.000 0.296 182 T C -0.668 174.129 174.700 0.161 0.000 1.166 182 T CA -1.050 61.087 62.100 0.062 0.000 1.007 182 T CB 2.482 71.366 68.868 0.026 0.000 1.253 182 T HN -0.077 nan 8.240 nan 0.000 0.511 183 R N 0.749 121.269 120.500 0.035 0.000 2.338 183 R HA 0.476 4.808 4.340 -0.013 0.000 0.317 183 R C -0.603 175.754 176.300 0.094 0.000 0.968 183 R CA -0.744 55.431 56.100 0.126 0.000 0.849 183 R CB 1.383 31.627 30.300 -0.092 0.000 1.128 183 R HN 0.534 nan 8.270 nan 0.000 0.448 184 K N 2.575 123.052 120.400 0.127 0.000 2.419 184 K HA 0.075 4.388 4.320 -0.013 0.000 0.244 184 K C 0.535 177.169 176.600 0.055 0.000 1.045 184 K CA -0.437 55.880 56.287 0.051 0.000 1.004 184 K CB 1.350 33.857 32.500 0.012 0.000 1.376 184 K HN 0.466 nan 8.250 nan 0.000 0.460 185 E N 1.984 122.212 120.200 0.048 0.000 2.136 185 E HA -0.282 4.060 4.350 -0.013 0.000 0.202 185 E C 1.200 177.820 176.600 0.034 0.000 1.019 185 E CA 1.828 58.255 56.400 0.046 0.000 0.819 185 E CB 0.427 30.143 29.700 0.026 0.000 0.739 185 E HN 0.491 nan 8.360 nan 0.000 0.458 186 E N -0.235 119.976 120.200 0.018 0.000 2.058 186 E HA -0.130 4.212 4.350 -0.013 0.000 0.194 186 E C 2.155 178.757 176.600 0.002 0.000 0.997 186 E CA 1.156 57.561 56.400 0.009 0.000 0.801 186 E CB -0.146 29.555 29.700 0.003 0.000 0.746 186 E HN 0.067 nan 8.360 nan 0.000 0.450 187 V N 1.056 120.963 119.914 -0.011 0.000 2.295 187 V HA -0.260 3.852 4.120 -0.013 0.000 0.246 187 V C 2.040 178.116 176.094 -0.030 0.000 1.049 187 V CA 2.156 64.432 62.300 -0.039 0.000 1.024 187 V CB -0.587 31.184 31.823 -0.086 0.000 0.648 187 V HN 0.319 nan 8.190 nan 0.000 0.447 188 E N 0.773 120.975 120.200 0.004 0.000 2.048 188 E HA -0.309 4.033 4.350 -0.013 0.000 0.202 188 E C 2.376 179.011 176.600 0.059 0.000 1.021 188 E CA 1.938 58.379 56.400 0.069 0.000 0.825 188 E CB -0.453 29.351 29.700 0.174 0.000 0.756 188 E HN 0.652 nan 8.360 nan 0.000 0.454 189 R N 1.376 121.905 120.500 0.047 0.000 2.091 189 R HA -0.191 4.142 4.340 -0.013 0.000 0.238 189 R C 2.092 178.407 176.300 0.024 0.000 1.136 189 R CA 1.893 58.016 56.100 0.037 0.000 0.959 189 R CB -0.569 29.748 30.300 0.029 0.000 0.856 189 R HN 0.247 nan 8.270 nan 0.000 0.437 190 E N 1.167 121.374 120.200 0.013 0.000 2.077 190 E HA -0.146 4.196 4.350 -0.013 0.000 0.193 190 E C 1.981 178.583 176.600 0.003 0.000 0.989 190 E CA 1.398 57.800 56.400 0.004 0.000 0.800 190 E CB 0.027 29.725 29.700 -0.005 0.000 0.746 190 E HN 0.526 nan 8.360 nan 0.000 0.452 191 L N -0.104 121.119 121.223 0.000 0.000 2.554 191 L HA 0.153 4.485 4.340 -0.013 0.000 0.225 191 L C 0.599 177.482 176.870 0.023 0.000 1.104 191 L CA -0.001 54.840 54.840 0.002 0.000 0.866 191 L CB -0.207 41.840 42.059 -0.020 0.000 1.047 191 L HN 0.138 nan 8.230 nan 0.000 0.468 192 N N 1.028 119.749 118.700 0.036 0.000 2.746 192 N HA -0.179 4.554 4.740 -0.013 0.000 0.250 192 N C -0.436 175.124 175.510 0.084 0.000 1.055 192 N CA 0.699 53.783 53.050 0.055 0.000 0.699 192 N CB -0.577 37.935 38.487 0.042 0.000 0.919 192 N HN 0.435 nan 8.380 nan 0.000 0.548 193 A N 0.893 123.785 122.820 0.120 0.000 2.271 193 A HA 0.518 4.830 4.320 -0.013 0.000 0.317 193 A C 0.099 177.888 177.584 0.341 0.000 1.245 193 A CA -0.563 51.604 52.037 0.217 0.000 0.857 193 A CB 0.763 19.868 19.000 0.174 0.000 1.175 193 A HN 0.473 nan 8.150 nan 0.000 0.512 194 E N 2.649 122.994 120.200 0.240 0.000 2.227 194 E HA 0.374 4.717 4.350 -0.013 0.000 0.282 194 E C -1.160 175.432 176.600 -0.012 0.000 1.015 194 E CA -0.488 56.006 56.400 0.156 0.000 0.823 194 E CB 0.611 30.360 29.700 0.081 0.000 1.081 194 E HN 0.521 nan 8.360 nan 0.000 0.396 195 F N 4.422 124.221 119.950 -0.251 0.000 2.471 195 F HA 0.302 4.821 4.527 -0.013 0.000 0.353 195 F C -0.308 175.322 175.800 -0.283 0.000 1.113 195 F CA 0.320 57.952 58.000 -0.612 0.000 1.262 195 F CB 0.494 39.226 39.000 -0.446 0.000 1.146 195 F HN 0.324 nan 8.300 nan 0.000 0.578 196 K N 5.739 125.762 120.400 -0.628 0.000 2.546 196 K HA 0.318 4.630 4.320 -0.013 0.000 0.264 196 K C -2.847 173.593 176.600 -0.266 0.000 0.937 196 K CA -1.909 54.246 56.287 -0.220 0.000 0.833 196 K CB 2.318 34.718 32.500 -0.166 0.000 1.378 196 K HN 0.260 nan 8.250 nan 0.000 0.432 197 P HA 0.010 nan 4.420 nan 0.000 0.271 197 P C 0.702 177.818 177.300 -0.308 0.000 1.220 197 P CA -0.355 62.725 63.100 -0.033 0.000 0.768 197 P CB 0.521 32.235 31.700 0.023 0.000 0.848 198 L N 3.849 124.591 121.223 -0.802 0.000 2.198 198 L HA -0.272 4.061 4.340 -0.013 0.000 0.218 198 L C 1.856 178.485 176.870 -0.401 0.000 1.084 198 L CA 2.022 56.352 54.840 -0.849 0.000 0.779 198 L CB -0.790 40.530 42.059 -1.231 0.000 0.890 198 L HN 0.463 nan 8.230 nan 0.000 0.439 199 E N -0.940 119.086 120.200 -0.290 0.000 2.107 199 E HA -0.184 4.158 4.350 -0.013 0.000 0.191 199 E C 1.619 178.129 176.600 -0.151 0.000 0.982 199 E CA 1.238 57.526 56.400 -0.187 0.000 0.809 199 E CB 0.073 29.690 29.700 -0.138 0.000 0.756 199 E HN 0.623 nan 8.360 nan 0.000 0.459 200 D N 0.763 121.078 120.400 -0.141 0.000 2.103 200 D HA -0.123 4.509 4.640 -0.013 0.000 0.199 200 D C 2.065 178.295 176.300 -0.117 0.000 0.978 200 D CA 0.449 54.385 54.000 -0.108 0.000 0.829 200 D CB -0.323 40.428 40.800 -0.082 0.000 0.981 200 D HN 0.155 nan 8.370 nan 0.000 0.464 201 L N 0.287 121.422 121.223 -0.147 0.000 2.012 201 L HA -0.138 4.194 4.340 -0.013 0.000 0.210 201 L C 1.967 178.764 176.870 -0.122 0.000 1.073 201 L CA 1.206 55.966 54.840 -0.132 0.000 0.748 201 L CB -0.126 41.842 42.059 -0.152 0.000 0.891 201 L HN 0.020 nan 8.230 nan 0.000 0.431 202 L N -0.760 120.378 121.223 -0.142 0.000 2.465 202 L HA -0.111 4.221 4.340 -0.013 0.000 0.224 202 L C 2.567 179.364 176.870 -0.122 0.000 1.145 202 L CA 0.626 55.388 54.840 -0.130 0.000 0.834 202 L CB -0.367 41.609 42.059 -0.139 0.000 0.944 202 L HN 0.251 nan 8.230 nan 0.000 0.451 203 R N -0.248 120.183 120.500 -0.116 0.000 2.128 203 R HA -0.007 4.326 4.340 -0.013 0.000 0.211 203 R C 1.854 178.097 176.300 -0.095 0.000 1.067 203 R CA 0.662 56.700 56.100 -0.104 0.000 1.010 203 R CB 0.280 30.523 30.300 -0.095 0.000 0.922 203 R HN 0.343 nan 8.270 nan 0.000 0.457 204 E N -0.378 119.769 120.200 -0.088 0.000 2.340 204 E HA 0.095 4.437 4.350 -0.013 0.000 0.194 204 E C -0.151 176.401 176.600 -0.080 0.000 0.996 204 E CA 0.000 56.356 56.400 -0.074 0.000 0.869 204 E CB 0.639 30.305 29.700 -0.057 0.000 0.835 204 E HN 0.009 nan 8.360 nan 0.000 0.493 205 S N 1.596 117.241 115.700 -0.093 0.000 2.548 205 S HA 0.027 4.490 4.470 -0.013 0.000 0.277 205 S C 0.433 174.926 174.600 -0.178 0.000 1.315 205 S CA -0.340 57.802 58.200 -0.098 0.000 1.050 205 S CB 0.865 64.018 63.200 -0.079 0.000 0.918 205 S HN 0.142 nan 8.310 nan 0.000 0.497 206 D N 0.833 121.106 120.400 -0.212 0.000 2.271 206 D HA 0.129 4.762 4.640 -0.013 0.000 0.206 206 D C -0.477 175.255 176.300 -0.946 0.000 0.967 206 D CA 1.035 54.729 54.000 -0.510 0.000 0.867 206 D CB 0.262 40.816 40.800 -0.409 0.000 0.960 206 D HN 0.387 nan 8.370 nan 0.000 0.509 207 F N 0.068 119.929 119.950 -0.148 0.000 2.561 207 F HA 0.322 4.840 4.527 -0.015 0.000 0.313 207 F C -0.350 175.359 175.800 -0.151 0.000 1.126 207 F CA -0.951 56.943 58.000 -0.176 0.000 0.918 207 F CB 2.160 41.026 39.000 -0.222 0.000 1.199 207 F HN -0.455 nan 8.300 nan 0.000 0.444 208 V N 4.368 124.272 119.914 -0.016 0.000 2.350 208 V HA 0.539 4.651 4.120 -0.013 0.000 0.285 208 V C -0.737 175.328 176.094 -0.048 0.000 1.014 208 V CA -0.756 61.519 62.300 -0.042 0.000 0.831 208 V CB 1.668 33.446 31.823 -0.075 0.000 1.000 208 V HN 0.520 nan 8.190 nan 0.000 0.433 209 V N 6.460 126.345 119.914 -0.048 0.000 2.417 209 V HA 0.478 4.590 4.120 -0.013 0.000 0.291 209 V C -0.146 175.916 176.094 -0.054 0.000 1.024 209 V CA -0.652 61.606 62.300 -0.071 0.000 0.861 209 V CB 1.704 33.471 31.823 -0.095 0.000 0.985 209 V HN 0.654 nan 8.190 nan 0.000 0.436 210 L N 4.230 125.410 121.223 -0.071 0.000 2.260 210 L HA 0.681 5.013 4.340 -0.013 0.000 0.289 210 L C 0.682 177.513 176.870 -0.065 0.000 1.057 210 L CA -0.132 54.671 54.840 -0.062 0.000 0.811 210 L CB 1.033 43.041 42.059 -0.084 0.000 1.184 210 L HN 0.765 nan 8.230 nan 0.000 0.429 211 A N 4.137 126.932 122.820 -0.041 0.000 2.812 211 A HA 0.540 4.852 4.320 -0.013 0.000 0.294 211 A C -0.142 177.418 177.584 -0.039 0.000 1.014 211 A CA -0.357 51.653 52.037 -0.045 0.000 1.024 211 A CB 0.307 19.287 19.000 -0.032 0.000 1.162 211 A HN 0.474 nan 8.150 nan 0.000 0.511 212 V N -3.019 116.871 119.914 -0.041 0.000 2.919 212 V HA 0.846 4.958 4.120 -0.013 0.000 0.316 212 V C -3.014 173.045 176.094 -0.059 0.000 1.077 212 V CA -2.394 59.885 62.300 -0.036 0.000 0.977 212 V CB 1.340 33.158 31.823 -0.009 0.000 1.039 212 V HN 0.204 nan 8.190 nan 0.000 0.441 213 P HA 0.408 nan 4.420 nan 0.000 0.275 213 P C -0.956 176.301 177.300 -0.072 0.000 1.266 213 P CA -0.561 62.471 63.100 -0.114 0.000 0.793 213 P CB 0.438 32.033 31.700 -0.174 0.000 1.074 214 L N 1.311 122.489 121.223 -0.075 0.000 2.260 214 L HA 0.528 4.860 4.340 -0.013 0.000 0.289 214 L C -0.066 176.809 176.870 0.009 0.000 1.057 214 L CA 0.561 55.393 54.840 -0.014 0.000 0.811 214 L CB -0.290 41.770 42.059 0.002 0.000 1.184 214 L HN 0.617 nan 8.230 nan 0.000 0.429 215 T N 1.795 116.378 114.554 0.048 0.000 2.838 215 T HA 0.469 4.812 4.350 -0.013 0.000 0.292 215 T C 0.990 175.743 174.700 0.088 0.000 1.113 215 T CA -0.655 61.479 62.100 0.057 0.000 1.008 215 T CB 1.179 70.075 68.868 0.046 0.000 1.259 215 T HN 0.626 nan 8.240 nan 0.000 0.520 216 R N 0.932 121.466 120.500 0.056 0.000 2.152 216 R HA -0.059 4.274 4.340 -0.013 0.000 0.232 216 R C 1.017 177.361 176.300 0.073 0.000 1.117 216 R CA 1.556 57.678 56.100 0.037 0.000 0.981 216 R CB -1.160 29.138 30.300 -0.004 0.000 0.870 216 R HN 0.797 nan 8.270 nan 0.000 0.451 217 E N 0.877 121.121 120.200 0.073 0.000 2.358 217 E HA -0.045 4.297 4.350 -0.013 0.000 0.195 217 E C 1.309 177.971 176.600 0.103 0.000 1.010 217 E CA 1.512 57.961 56.400 0.081 0.000 0.856 217 E CB 0.176 29.916 29.700 0.068 0.000 0.795 217 E HN 0.674 nan 8.360 nan 0.000 0.504 218 T N -2.892 111.728 114.554 0.109 0.000 3.010 218 T HA 0.048 4.391 4.350 -0.013 0.000 0.257 218 T C 0.367 175.143 174.700 0.126 0.000 1.020 218 T CA -0.558 61.602 62.100 0.100 0.000 0.938 218 T CB -0.419 68.486 68.868 0.061 0.000 1.049 218 T HN 0.103 nan 8.240 nan 0.000 0.522 219 Y N 3.539 123.860 120.300 0.035 0.000 2.805 219 Y HA 0.108 4.649 4.550 -0.016 0.000 0.331 219 Y C 0.733 176.713 175.900 0.133 0.000 1.241 219 Y CA 0.410 58.538 58.100 0.047 0.000 1.546 219 Y CB -0.240 38.199 38.460 -0.034 0.000 1.248 219 Y HN 0.443 nan 8.280 nan 0.000 0.559 220 H N 2.794 121.591 119.070 -0.456 0.000 2.884 220 H HA -0.269 4.277 4.556 -0.018 0.000 0.289 220 H C 1.259 176.532 175.328 -0.091 0.000 1.142 220 H CA 0.965 56.839 56.048 -0.290 0.000 1.158 220 H CB -1.508 28.125 29.762 -0.215 0.000 1.325 220 H HN 0.749 nan 8.280 nan 0.000 0.366 221 L N -0.406 120.845 121.223 0.047 0.000 2.103 221 L HA -0.128 4.205 4.340 -0.013 0.000 0.215 221 L C 0.905 177.768 176.870 -0.011 0.000 1.080 221 L CA 1.823 56.684 54.840 0.035 0.000 0.764 221 L CB -0.054 42.025 42.059 0.034 0.000 0.890 221 L HN 0.284 nan 8.230 nan 0.000 0.435 222 I N 1.351 121.888 120.570 -0.054 0.000 2.287 222 I HA 0.191 4.353 4.170 -0.013 0.000 0.290 222 I C -0.150 175.912 176.117 -0.093 0.000 1.069 222 I CA -0.253 61.002 61.300 -0.075 0.000 1.237 222 I CB -0.375 37.568 38.000 -0.096 0.000 1.418 222 I HN 0.382 nan 8.210 nan 0.000 0.481 223 N N 4.131 122.804 118.700 -0.045 0.000 2.813 223 N HA 0.228 4.961 4.740 -0.013 0.000 0.320 223 N C 0.740 176.260 175.510 0.016 0.000 1.315 223 N CA -0.780 52.254 53.050 -0.026 0.000 0.871 223 N CB 0.710 39.213 38.487 0.028 0.000 1.241 223 N HN 0.382 nan 8.380 nan 0.000 0.602 224 E N -0.434 119.802 120.200 0.061 0.000 2.058 224 E HA -0.298 4.044 4.350 -0.013 0.000 0.194 224 E C 1.268 177.922 176.600 0.089 0.000 0.997 224 E CA 1.324 57.822 56.400 0.163 0.000 0.801 224 E CB -0.017 29.794 29.700 0.184 0.000 0.746 224 E HN 0.713 nan 8.360 nan 0.000 0.450 225 E N -0.046 120.162 120.200 0.013 0.000 2.051 225 E HA -0.222 4.120 4.350 -0.013 0.000 0.192 225 E C 2.251 178.801 176.600 -0.085 0.000 0.991 225 E CA 0.835 57.200 56.400 -0.059 0.000 0.799 225 E CB 0.102 29.777 29.700 -0.042 0.000 0.748 225 E HN 0.125 nan 8.360 nan 0.000 0.449 226 R N 0.258 120.725 120.500 -0.055 0.000 2.081 226 R HA -0.116 4.216 4.340 -0.013 0.000 0.235 226 R C 2.557 178.815 176.300 -0.069 0.000 1.131 226 R CA 0.769 56.825 56.100 -0.073 0.000 0.960 226 R CB -0.700 29.561 30.300 -0.065 0.000 0.856 226 R HN 0.333 nan 8.270 nan 0.000 0.436 227 L N 0.822 122.034 121.223 -0.017 0.000 2.131 227 L HA -0.180 4.153 4.340 -0.013 0.000 0.210 227 L C 2.303 179.159 176.870 -0.024 0.000 1.092 227 L CA 1.426 56.289 54.840 0.038 0.000 0.759 227 L CB -0.333 41.842 42.059 0.192 0.000 0.903 227 L HN 0.154 nan 8.230 nan 0.000 0.435 228 K N 0.064 120.356 120.400 -0.180 0.000 2.211 228 K HA -0.086 4.226 4.320 -0.013 0.000 0.203 228 K C 2.024 178.470 176.600 -0.256 0.000 1.050 228 K CA 0.900 56.946 56.287 -0.401 0.000 0.945 228 K CB -0.092 32.068 32.500 -0.566 0.000 0.732 228 K HN 0.295 nan 8.250 nan 0.000 0.451 229 L N 0.660 121.775 121.223 -0.179 0.000 2.191 229 L HA -0.070 4.262 4.340 -0.013 0.000 0.212 229 L C 1.246 178.036 176.870 -0.133 0.000 1.103 229 L CA 0.473 55.224 54.840 -0.149 0.000 0.769 229 L CB -0.420 41.560 42.059 -0.132 0.000 0.908 229 L HN 0.230 nan 8.230 nan 0.000 0.438 230 M N 0.350 119.877 119.600 -0.121 0.000 2.248 230 M HA 0.087 4.559 4.480 -0.013 0.000 0.337 230 M C 0.355 176.588 176.300 -0.111 0.000 1.121 230 M CA 0.290 55.523 55.300 -0.112 0.000 1.155 230 M CB 0.537 33.081 32.600 -0.093 0.000 1.514 230 M HN -0.024 nan 8.290 nan 0.000 0.452 231 K N 1.580 121.904 120.400 -0.126 0.000 2.380 231 K HA -0.014 4.298 4.320 -0.013 0.000 0.267 231 K C 0.575 177.112 176.600 -0.106 0.000 0.990 231 K CA 0.062 56.277 56.287 -0.121 0.000 0.946 231 K CB 0.525 32.934 32.500 -0.153 0.000 0.937 231 K HN 0.409 nan 8.250 nan 0.000 0.491 232 K N 0.321 120.681 120.400 -0.067 0.000 2.283 232 K HA -0.094 4.218 4.320 -0.013 0.000 0.202 232 K C 1.508 178.066 176.600 -0.070 0.000 1.048 232 K CA 1.449 57.721 56.287 -0.024 0.000 0.948 232 K CB 0.095 32.605 32.500 0.016 0.000 0.742 232 K HN 0.730 nan 8.250 nan 0.000 0.458 233 T N -2.637 111.824 114.554 -0.154 0.000 3.105 233 T HA 0.430 4.772 4.350 -0.013 0.000 0.253 233 T C 0.554 174.844 174.700 -0.684 0.000 1.047 233 T CA -0.446 61.442 62.100 -0.353 0.000 0.944 233 T CB 0.319 69.071 68.868 -0.194 0.000 1.016 233 T HN 0.040 nan 8.240 nan 0.000 0.544 234 A N 1.209 123.753 122.820 -0.460 0.000 2.287 234 A HA 0.765 5.077 4.320 -0.013 0.000 0.273 234 A C -0.146 177.161 177.584 -0.461 0.000 1.091 234 A CA -0.751 50.968 52.037 -0.530 0.000 0.817 234 A CB 0.313 19.103 19.000 -0.350 0.000 1.069 234 A HN 0.557 nan 8.150 nan 0.000 0.492 235 I N 0.163 120.445 120.570 -0.479 0.000 2.646 235 I HA 0.367 4.530 4.170 -0.013 0.000 0.299 235 I C -1.085 174.958 176.117 -0.123 0.000 1.036 235 I CA -0.734 60.425 61.300 -0.235 0.000 1.074 235 I CB 2.039 39.971 38.000 -0.114 0.000 1.258 235 I HN 0.555 nan 8.210 nan 0.000 0.430 236 L N 6.754 127.927 121.223 -0.083 0.000 2.305 236 L HA 0.614 4.946 4.340 -0.013 0.000 0.284 236 L C -1.239 175.587 176.870 -0.073 0.000 1.013 236 L CA -0.105 54.690 54.840 -0.075 0.000 0.819 236 L CB 1.147 43.159 42.059 -0.079 0.000 1.227 236 L HN 0.331 nan 8.230 nan 0.000 0.417 237 I N 4.850 125.370 120.570 -0.084 0.000 2.433 237 I HA 0.468 4.630 4.170 -0.013 0.000 0.292 237 I C -0.517 175.521 176.117 -0.132 0.000 1.001 237 I CA -0.251 60.982 61.300 -0.112 0.000 1.119 237 I CB 1.629 39.547 38.000 -0.136 0.000 1.289 237 I HN 0.597 nan 8.210 nan 0.000 0.438 238 N N 6.474 125.076 118.700 -0.165 0.000 2.531 238 N HA 0.387 5.119 4.740 -0.013 0.000 0.268 238 N C -0.248 175.117 175.510 -0.241 0.000 1.023 238 N CA -0.446 52.485 53.050 -0.198 0.000 0.896 238 N CB 1.048 39.397 38.487 -0.230 0.000 1.233 238 N HN 0.507 nan 8.380 nan 0.000 0.512 239 I N 1.178 121.627 120.570 -0.202 0.000 3.947 239 I HA 0.498 4.661 4.170 -0.013 0.000 0.327 239 I C 0.469 176.462 176.117 -0.207 0.000 1.519 239 I CA -0.267 60.904 61.300 -0.215 0.000 1.122 239 I CB -0.578 37.336 38.000 -0.144 0.000 1.146 239 I HN 0.292 nan 8.210 nan 0.000 0.442 240 A N 1.941 124.642 122.820 -0.198 0.000 2.536 240 A HA 0.526 4.838 4.320 -0.013 0.000 0.219 240 A C 0.802 178.275 177.584 -0.185 0.000 1.926 240 A CA 0.371 52.313 52.037 -0.159 0.000 0.710 240 A CB 0.311 19.237 19.000 -0.123 0.000 1.364 240 A HN 0.337 nan 8.150 nan 0.000 0.522 241 R N -2.037 118.356 120.500 -0.179 0.000 2.626 241 R HA 0.378 4.711 4.340 -0.013 0.000 0.274 241 R C 0.939 177.123 176.300 -0.193 0.000 1.031 241 R CA 0.150 56.152 56.100 -0.163 0.000 0.898 241 R CB 1.259 31.507 30.300 -0.087 0.000 1.222 241 R HN 0.508 nan 8.270 nan 0.000 0.455 242 G N 1.557 110.235 108.800 -0.202 0.000 2.459 242 G HA2 -0.268 3.684 3.960 -0.013 0.000 0.217 242 G HA3 -0.268 3.684 3.960 -0.013 0.000 0.217 242 G C 0.904 175.697 174.900 -0.179 0.000 1.183 242 G CA 0.633 45.596 45.100 -0.228 0.000 0.776 242 G HN 0.455 nan 8.290 nan 0.000 0.552 243 K N -0.046 120.284 120.400 -0.116 0.000 2.585 243 K HA 0.061 4.373 4.320 -0.013 0.000 0.194 243 K C 2.013 178.493 176.600 -0.201 0.000 1.037 243 K CA 0.120 56.323 56.287 -0.140 0.000 0.964 243 K CB 0.078 32.561 32.500 -0.028 0.000 0.787 243 K HN 0.245 nan 8.250 nan 0.000 0.488 244 V N 0.516 120.339 119.914 -0.151 0.000 3.461 244 V HA -0.030 4.083 4.120 -0.013 0.000 0.267 244 V C 0.439 176.432 176.094 -0.167 0.000 1.186 244 V CA 0.638 62.865 62.300 -0.121 0.000 1.154 244 V CB 0.159 31.925 31.823 -0.095 0.000 0.802 244 V HN -0.072 nan 8.190 nan 0.000 0.474 245 V N 0.221 119.987 119.914 -0.247 0.000 2.588 245 V HA 0.359 4.471 4.120 -0.013 0.000 0.304 245 V C -0.714 175.056 176.094 -0.539 0.000 1.042 245 V CA -0.889 61.226 62.300 -0.309 0.000 0.877 245 V CB 2.111 33.801 31.823 -0.223 0.000 0.996 245 V HN 0.262 nan 8.190 nan 0.000 0.425 246 D N 3.030 123.031 120.400 -0.664 0.000 2.435 246 D HA 0.134 4.766 4.640 -0.013 0.000 0.230 246 D C 1.376 177.480 176.300 -0.327 0.000 1.215 246 D CA 0.230 53.748 54.000 -0.802 0.000 0.947 246 D CB 1.060 41.493 40.800 -0.612 0.000 1.048 246 D HN 0.593 nan 8.370 nan 0.000 0.512 247 T N 2.760 117.173 114.554 -0.234 0.000 2.649 247 T HA -0.238 4.104 4.350 -0.013 0.000 0.268 247 T C 1.555 176.218 174.700 -0.062 0.000 1.036 247 T CA 1.309 63.355 62.100 -0.090 0.000 1.157 247 T CB -0.161 68.706 68.868 -0.002 0.000 0.861 247 T HN 0.456 nan 8.240 nan 0.000 0.445 248 N N 1.408 120.074 118.700 -0.057 0.000 2.104 248 N HA -0.061 4.671 4.740 -0.013 0.000 0.190 248 N C 2.196 177.661 175.510 -0.075 0.000 1.024 248 N CA 1.433 54.454 53.050 -0.047 0.000 0.853 248 N CB -0.619 37.857 38.487 -0.019 0.000 1.008 248 N HN 0.497 nan 8.380 nan 0.000 0.424 249 A N 1.207 123.981 122.820 -0.077 0.000 1.902 249 A HA -0.094 4.219 4.320 -0.013 0.000 0.217 249 A C 2.273 179.801 177.584 -0.093 0.000 1.181 249 A CA 0.960 52.962 52.037 -0.059 0.000 0.623 249 A CB -0.738 18.250 19.000 -0.021 0.000 0.818 249 A HN 0.222 nan 8.150 nan 0.000 0.443 250 L N -0.018 121.152 121.223 -0.087 0.000 2.012 250 L HA -0.122 4.211 4.340 -0.013 0.000 0.210 250 L C 2.398 179.202 176.870 -0.111 0.000 1.073 250 L CA 1.939 56.731 54.840 -0.080 0.000 0.748 250 L CB -0.580 41.443 42.059 -0.061 0.000 0.891 250 L HN 0.153 nan 8.230 nan 0.000 0.431 251 V N -0.173 119.679 119.914 -0.102 0.000 2.392 251 V HA -0.333 3.780 4.120 -0.013 0.000 0.249 251 V C 2.670 178.645 176.094 -0.200 0.000 1.059 251 V CA 2.160 64.392 62.300 -0.115 0.000 1.051 251 V CB -0.695 31.073 31.823 -0.092 0.000 0.658 251 V HN 0.526 nan 8.190 nan 0.000 0.455 252 K N 0.034 120.273 120.400 -0.269 0.000 2.007 252 K HA -0.110 4.203 4.320 -0.013 0.000 0.206 252 K C 2.256 178.407 176.600 -0.748 0.000 1.047 252 K CA 1.357 57.372 56.287 -0.453 0.000 0.937 252 K CB -0.340 31.890 32.500 -0.450 0.000 0.718 252 K HN 0.403 nan 8.250 nan 0.000 0.438 253 A N 1.333 123.738 122.820 -0.693 0.000 1.940 253 A HA -0.145 4.167 4.320 -0.013 0.000 0.219 253 A C 2.068 179.438 177.584 -0.356 0.000 1.176 253 A CA 1.369 53.035 52.037 -0.618 0.000 0.631 253 A CB -0.546 18.453 19.000 -0.003 0.000 0.814 253 A HN 0.297 nan 8.150 nan 0.000 0.446 254 L N -1.012 120.065 121.223 -0.243 0.000 2.022 254 L HA -0.118 4.215 4.340 -0.013 0.000 0.204 254 L C 2.428 179.196 176.870 -0.171 0.000 1.076 254 L CA 1.528 56.281 54.840 -0.145 0.000 0.749 254 L CB -0.560 41.445 42.059 -0.090 0.000 0.903 254 L HN 0.245 nan 8.230 nan 0.000 0.439 255 K N 0.162 120.444 120.400 -0.197 0.000 2.362 255 K HA -0.199 4.114 4.320 -0.013 0.000 0.202 255 K C 1.238 177.720 176.600 -0.196 0.000 1.045 255 K CA 1.273 57.456 56.287 -0.173 0.000 0.936 255 K CB -0.071 32.327 32.500 -0.169 0.000 0.747 255 K HN 0.383 nan 8.250 nan 0.000 0.467 256 E N -0.726 119.286 120.200 -0.314 0.000 2.548 256 E HA 0.082 4.424 4.350 -0.013 0.000 0.206 256 E C 0.161 176.678 176.600 -0.138 0.000 1.005 256 E CA -0.087 56.142 56.400 -0.285 0.000 0.951 256 E CB 0.999 30.398 29.700 -0.502 0.000 1.035 256 E HN 0.375 nan 8.360 nan 0.000 0.470 257 G N 1.305 110.047 108.800 -0.097 0.000 2.273 257 G HA2 -0.233 3.720 3.960 -0.013 0.000 0.280 257 G HA3 -0.233 3.720 3.960 -0.013 0.000 0.280 257 G C 0.341 175.352 174.900 0.185 0.000 1.047 257 G CA 0.398 45.519 45.100 0.033 0.000 0.869 257 G HN 0.314 nan 8.290 nan 0.000 0.502 258 W N -0.327 120.947 121.300 -0.043 0.000 2.418 258 W HA 0.340 4.991 4.660 -0.015 0.000 0.292 258 W C 1.846 178.322 176.519 -0.073 0.000 1.213 258 W CA 0.963 58.276 57.345 -0.054 0.000 1.283 258 W CB -0.289 29.137 29.460 -0.056 0.000 1.119 258 W HN 0.646 nan 8.180 nan 0.000 0.542 259 I N -4.560 116.097 120.570 0.144 0.000 3.042 259 I HA 0.722 4.884 4.170 -0.013 0.000 0.310 259 I C 0.969 177.076 176.117 -0.017 0.000 1.117 259 I CA -0.684 60.625 61.300 0.014 0.000 1.003 259 I CB 1.439 39.431 38.000 -0.014 0.000 1.228 259 I HN -0.261 nan 8.210 nan 0.000 0.443 260 A N 2.735 125.503 122.820 -0.086 0.000 1.872 260 A HA 0.577 4.889 4.320 -0.013 0.000 0.214 260 A C 1.120 178.706 177.584 0.003 0.000 1.187 260 A CA 1.384 53.401 52.037 -0.033 0.000 0.614 260 A CB -0.797 18.107 19.000 -0.159 0.000 0.826 260 A HN 1.266 nan 8.150 nan 0.000 0.442 261 G N -3.390 105.384 108.800 -0.042 0.000 2.488 261 G HA2 0.652 4.604 3.960 -0.013 0.000 0.301 261 G HA3 0.652 4.604 3.960 -0.013 0.000 0.301 261 G C -1.440 173.441 174.900 -0.032 0.000 1.339 261 G CA 0.084 45.176 45.100 -0.013 0.000 0.803 261 G HN 1.264 nan 8.290 nan 0.000 0.482 262 A N -1.292 121.520 122.820 -0.015 0.000 2.520 262 A HA 0.870 5.182 4.320 -0.013 0.000 0.298 262 A C -0.239 177.336 177.584 -0.015 0.000 1.051 262 A CA 0.070 52.093 52.037 -0.024 0.000 0.690 262 A CB 1.802 20.788 19.000 -0.023 0.000 1.281 262 A HN 2.079 nan 8.150 nan 0.000 0.402 263 G N 1.210 109.986 108.800 -0.040 0.000 2.533 263 G HA2 0.585 4.538 3.960 -0.013 0.000 0.310 263 G HA3 0.585 4.538 3.960 -0.013 0.000 0.310 263 G C -0.876 173.974 174.900 -0.084 0.000 1.266 263 G CA -0.367 44.706 45.100 -0.046 0.000 0.967 263 G HN 0.670 nan 8.290 nan 0.000 0.493 264 L N 1.958 123.140 121.223 -0.068 0.000 2.341 264 L HA 0.456 4.788 4.340 -0.013 0.000 0.278 264 L C 0.316 177.016 176.870 -0.284 0.000 1.005 264 L CA -0.765 53.940 54.840 -0.224 0.000 0.818 264 L CB 2.437 44.349 42.059 -0.246 0.000 1.259 264 L HN 0.579 nan 8.230 nan 0.000 0.418 265 D N 1.309 121.459 120.400 -0.417 0.000 2.454 265 D HA 0.096 4.728 4.640 -0.013 0.000 0.214 265 D C -0.093 175.868 176.300 -0.565 0.000 1.088 265 D CA 0.242 54.047 54.000 -0.325 0.000 0.855 265 D CB 0.941 41.605 40.800 -0.228 0.000 1.025 265 D HN 0.240 nan 8.370 nan 0.000 0.502 266 V N -1.362 118.018 119.914 -0.889 0.000 2.769 266 V HA 0.741 4.853 4.120 -0.013 0.000 0.312 266 V C -0.801 174.575 176.094 -1.196 0.000 1.061 266 V CA -0.960 60.831 62.300 -0.849 0.000 0.931 266 V CB 1.415 32.865 31.823 -0.622 0.000 1.010 266 V HN -0.102 nan 8.190 nan 0.000 0.433 267 F N 0.104 119.932 119.950 -0.203 0.000 2.613 267 F HA 0.562 5.093 4.527 0.007 0.000 0.314 267 F C 1.310 176.915 175.800 -0.325 0.000 1.075 267 F CA -0.871 56.895 58.000 -0.390 0.000 0.945 267 F CB 2.041 40.662 39.000 -0.631 0.000 1.310 267 F HN 0.574 nan 8.300 nan 0.000 0.467 268 E N -0.285 119.780 120.200 -0.224 0.000 2.204 268 E HA -0.129 4.213 4.350 -0.013 0.000 0.195 268 E C 0.121 176.729 176.600 0.014 0.000 0.990 268 E CA 1.074 57.423 56.400 -0.084 0.000 0.821 268 E CB 0.261 29.934 29.700 -0.046 0.000 0.750 268 E HN 0.261 nan 8.360 nan 0.000 0.477 269 E N 0.668 120.883 120.200 0.024 0.000 2.246 269 E HA 0.242 4.585 4.350 -0.013 0.000 0.266 269 E C -1.442 175.315 176.600 0.261 0.000 0.880 269 E CA -0.168 56.343 56.400 0.185 0.000 0.762 269 E CB 1.611 31.478 29.700 0.279 0.000 1.180 269 E HN 0.017 nan 8.360 nan 0.000 0.416 270 E N 3.467 123.796 120.200 0.215 0.000 2.234 270 E HA 0.387 4.729 4.350 -0.013 0.000 0.266 270 E C -1.981 174.723 176.600 0.174 0.000 0.877 270 E CA -1.724 54.817 56.400 0.235 0.000 0.758 270 E CB 1.777 31.621 29.700 0.240 0.000 1.170 270 E HN 0.336 nan 8.360 nan 0.000 0.415 271 P HA -0.003 nan 4.420 nan 0.000 0.271 271 P C -1.268 176.196 177.300 0.273 0.000 1.244 271 P CA -0.057 63.166 63.100 0.205 0.000 0.793 271 P CB 0.568 32.357 31.700 0.148 0.000 0.984 272 Y N -0.149 120.195 120.300 0.073 0.000 2.477 272 Y HA 0.524 5.073 4.550 -0.002 0.000 0.347 272 Y C -1.574 174.347 175.900 0.035 0.000 0.981 272 Y CA -1.150 56.949 58.100 -0.003 0.000 1.033 272 Y CB 1.827 40.192 38.460 -0.158 0.000 1.245 272 Y HN 0.402 nan 8.280 nan 0.000 0.455 273 Y N 5.825 125.592 120.300 -0.889 0.000 2.401 273 Y HA 0.472 5.014 4.550 -0.013 0.000 0.330 273 Y C -1.763 173.299 175.900 -1.397 0.000 1.071 273 Y CA -0.863 56.648 58.100 -0.982 0.000 1.049 273 Y CB 1.325 39.527 38.460 -0.429 0.000 1.239 273 Y HN 0.679 nan 8.280 nan 0.000 0.437 274 N N 5.277 122.435 118.700 -2.570 0.000 2.594 274 N HA 0.093 4.826 4.740 -0.013 0.000 0.280 274 N C 0.242 174.891 175.510 -1.436 0.000 1.156 274 N CA -0.166 51.941 53.050 -1.572 0.000 0.831 274 N CB 1.354 39.184 38.487 -1.095 0.000 1.379 274 N HN 1.043 nan 8.380 nan 0.000 0.536 275 E N 2.044 121.688 120.200 -0.926 0.000 2.097 275 E HA -0.212 4.130 4.350 -0.013 0.000 0.196 275 E C 0.404 176.847 176.600 -0.262 0.000 1.000 275 E CA 1.384 57.517 56.400 -0.445 0.000 0.804 275 E CB 0.347 29.989 29.700 -0.097 0.000 0.740 275 E HN 0.504 nan 8.360 nan 0.000 0.454 276 E N 0.294 120.354 120.200 -0.234 0.000 2.150 276 E HA -0.143 4.199 4.350 -0.013 0.000 0.193 276 E C 2.023 178.562 176.600 -0.102 0.000 0.985 276 E CA 0.413 56.731 56.400 -0.137 0.000 0.814 276 E CB -0.195 29.434 29.700 -0.119 0.000 0.752 276 E HN 0.269 nan 8.360 nan 0.000 0.466 277 L N 0.067 121.207 121.223 -0.138 0.000 2.007 277 L HA -0.067 4.266 4.340 -0.013 0.000 0.205 277 L C 1.921 178.894 176.870 0.172 0.000 1.073 277 L CA 1.500 56.351 54.840 0.018 0.000 0.744 277 L CB -0.759 41.338 42.059 0.063 0.000 0.898 277 L HN -0.045 nan 8.230 nan 0.000 0.435 278 F N 0.407 120.240 119.950 -0.195 0.000 2.529 278 F HA -0.128 4.389 4.527 -0.017 0.000 0.297 278 F C 2.280 178.019 175.800 -0.101 0.000 1.114 278 F CA 0.705 58.603 58.000 -0.170 0.000 1.467 278 F CB -1.190 37.633 39.000 -0.295 0.000 1.096 278 F HN 0.235 nan 8.300 nan 0.000 0.586 279 K N -0.249 120.202 120.400 0.085 0.000 2.314 279 K HA 0.084 4.397 4.320 -0.013 0.000 0.198 279 K C 0.697 177.307 176.600 0.016 0.000 1.045 279 K CA 0.103 56.411 56.287 0.035 0.000 0.988 279 K CB 0.127 32.627 32.500 -0.001 0.000 0.783 279 K HN 0.164 nan 8.250 nan 0.000 0.484 280 L N 1.284 122.520 121.223 0.021 0.000 2.436 280 L HA 0.016 4.348 4.340 -0.013 0.000 0.265 280 L C 0.883 177.760 176.870 0.011 0.000 1.168 280 L CA -0.203 54.640 54.840 0.006 0.000 0.815 280 L CB 0.513 42.576 42.059 0.006 0.000 1.109 280 L HN 0.024 nan 8.230 nan 0.000 0.462 281 D N 0.303 120.704 120.400 0.001 0.000 2.301 281 D HA -0.055 4.577 4.640 -0.013 0.000 0.206 281 D C 0.937 177.273 176.300 0.059 0.000 0.979 281 D CA 0.624 54.632 54.000 0.015 0.000 0.874 281 D CB 0.157 40.941 40.800 -0.027 0.000 0.968 281 D HN 0.577 nan 8.370 nan 0.000 0.510 282 N N 0.675 119.408 118.700 0.055 0.000 2.410 282 N HA 0.020 4.752 4.740 -0.013 0.000 0.231 282 N C -0.535 175.003 175.510 0.046 0.000 1.172 282 N CA -0.022 53.076 53.050 0.080 0.000 0.849 282 N CB 0.293 38.828 38.487 0.079 0.000 1.116 282 N HN -0.150 nan 8.380 nan 0.000 0.485 283 V N 0.046 119.985 119.914 0.042 0.000 2.638 283 V HA 0.405 4.517 4.120 -0.013 0.000 0.306 283 V C -0.507 175.603 176.094 0.026 0.000 1.052 283 V CA -0.963 61.359 62.300 0.036 0.000 0.885 283 V CB 2.271 34.126 31.823 0.053 0.000 0.999 283 V HN -0.054 nan 8.190 nan 0.000 0.424 284 V N 6.201 126.127 119.914 0.021 0.000 2.448 284 V HA 0.587 4.699 4.120 -0.013 0.000 0.295 284 V C -0.383 175.727 176.094 0.027 0.000 1.025 284 V CA -0.464 61.841 62.300 0.009 0.000 0.859 284 V CB 1.592 33.414 31.823 -0.001 0.000 0.988 284 V HN 0.672 nan 8.190 nan 0.000 0.431 285 L N 4.339 125.568 121.223 0.011 0.000 2.342 285 L HA 0.949 5.282 4.340 -0.013 0.000 0.271 285 L C -0.072 176.839 176.870 0.068 0.000 1.008 285 L CA -0.449 54.438 54.840 0.078 0.000 0.818 285 L CB 2.486 44.502 42.059 -0.070 0.000 1.296 285 L HN 0.788 nan 8.230 nan 0.000 0.427 286 T N -1.929 112.721 114.554 0.160 0.000 3.041 286 T HA 0.374 4.716 4.350 -0.013 0.000 0.321 286 T C -2.835 171.998 174.700 0.222 0.000 1.184 286 T CA -1.688 60.484 62.100 0.120 0.000 1.050 286 T CB 2.002 70.901 68.868 0.053 0.000 1.159 286 T HN 0.409 nan 8.240 nan 0.000 0.469 287 P HA 0.054 nan 4.420 nan 0.000 0.235 287 P C 0.188 177.646 177.300 0.264 0.000 1.670 287 P CA 0.466 63.708 63.100 0.238 0.000 1.017 287 P CB -1.393 30.398 31.700 0.151 0.000 1.945 288 H N 1.605 120.749 119.070 0.124 0.000 2.514 288 H HA -0.154 4.348 4.556 -0.091 0.000 0.318 288 H C 0.578 175.923 175.328 0.027 0.000 0.994 288 H CA -0.050 56.025 56.048 0.045 0.000 1.056 288 H CB -0.780 29.019 29.762 0.061 0.000 1.621 288 H HN 0.479 nan 8.280 nan 0.000 0.360 289 I N -0.809 119.862 120.570 0.168 0.000 3.947 289 I HA 0.353 4.516 4.170 -0.013 0.000 0.327 289 I C 1.873 178.027 176.117 0.063 0.000 1.519 289 I CA 0.133 61.492 61.300 0.099 0.000 1.122 289 I CB 0.387 38.417 38.000 0.050 0.000 1.146 289 I HN 0.417 nan 8.210 nan 0.000 0.442 290 G N 2.497 111.343 108.800 0.076 0.000 2.597 290 G HA2 -0.373 3.580 3.960 -0.013 0.000 0.222 290 G HA3 -0.373 3.580 3.960 -0.013 0.000 0.222 290 G C 1.464 176.373 174.900 0.016 0.000 1.135 290 G CA 1.621 46.734 45.100 0.022 0.000 0.759 290 G HN 0.635 nan 8.290 nan 0.000 0.595 291 S N -0.562 115.155 115.700 0.028 0.000 2.554 291 S HA 0.600 5.063 4.470 -0.013 0.000 0.226 291 S C 1.220 175.805 174.600 -0.025 0.000 0.980 291 S CA 0.564 58.759 58.200 -0.007 0.000 0.939 291 S CB 0.661 63.847 63.200 -0.024 0.000 0.832 291 S HN 0.664 nan 8.310 nan 0.000 0.486 292 A N 2.354 125.158 122.820 -0.026 0.000 3.052 292 A HA 0.530 4.842 4.320 -0.013 0.000 0.266 292 A C 0.632 178.125 177.584 -0.150 0.000 1.855 292 A CA -0.028 51.966 52.037 -0.071 0.000 1.473 292 A CB -1.112 17.855 19.000 -0.055 0.000 1.038 292 A HN 0.686 nan 8.150 nan 0.000 0.619 293 S N -0.319 115.296 115.700 -0.141 0.000 2.526 293 S HA 0.618 5.080 4.470 -0.013 0.000 0.293 293 S C 0.466 174.979 174.600 -0.146 0.000 1.092 293 S CA -0.600 57.493 58.200 -0.178 0.000 0.980 293 S CB 0.538 63.708 63.200 -0.049 0.000 1.048 293 S HN 0.231 nan 8.310 nan 0.000 0.483 294 F N 2.844 122.812 119.950 0.030 0.000 2.087 294 F HA 0.015 4.539 4.527 -0.006 0.000 0.299 294 F C 2.663 178.480 175.800 0.030 0.000 1.100 294 F CA 2.171 60.190 58.000 0.031 0.000 1.226 294 F CB -1.084 37.931 39.000 0.026 0.000 0.983 294 F HN 0.814 nan 8.300 nan 0.000 0.479 295 G N -0.831 108.091 108.800 0.203 0.000 2.404 295 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.215 295 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.215 295 G C 1.895 176.837 174.900 0.071 0.000 1.174 295 G CA 0.953 46.125 45.100 0.119 0.000 0.780 295 G HN 0.507 nan 8.290 nan 0.000 0.537 296 A N 1.073 123.918 122.820 0.040 0.000 1.851 296 A HA -0.093 4.219 4.320 -0.013 0.000 0.216 296 A C 2.496 180.078 177.584 -0.003 0.000 1.195 296 A CA 1.869 53.907 52.037 0.002 0.000 0.622 296 A CB -0.437 18.550 19.000 -0.021 0.000 0.831 296 A HN 0.232 nan 8.150 nan 0.000 0.444 297 R N -0.531 119.985 120.500 0.028 0.000 2.127 297 R HA -0.138 4.195 4.340 -0.013 0.000 0.238 297 R C 1.975 178.364 176.300 0.148 0.000 1.134 297 R CA 1.607 57.764 56.100 0.095 0.000 0.975 297 R CB -0.688 29.692 30.300 0.133 0.000 0.865 297 R HN 0.669 nan 8.270 nan 0.000 0.447 298 E N -0.060 120.212 120.200 0.119 0.000 2.047 298 E HA -0.069 4.274 4.350 -0.013 0.000 0.191 298 E C 1.983 178.637 176.600 0.089 0.000 0.987 298 E CA 1.539 58.008 56.400 0.115 0.000 0.799 298 E CB -0.592 29.172 29.700 0.108 0.000 0.752 298 E HN 0.398 nan 8.360 nan 0.000 0.449 299 G N -0.296 108.539 108.800 0.057 0.000 2.471 299 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.219 299 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.219 299 G C 1.522 176.430 174.900 0.014 0.000 1.125 299 G CA 0.764 45.884 45.100 0.034 0.000 0.775 299 G HN 0.196 nan 8.290 nan 0.000 0.548 300 M N 0.616 120.205 119.600 -0.018 0.000 2.123 300 M HA 0.096 4.568 4.480 -0.013 0.000 0.263 300 M C 3.049 179.401 176.300 0.086 0.000 1.069 300 M CA 1.286 56.509 55.300 -0.128 0.000 1.133 300 M CB -0.113 32.167 32.600 -0.532 0.000 1.356 300 M HN 0.275 nan 8.290 nan 0.000 0.415 301 A N 0.316 123.308 122.820 0.286 0.000 1.940 301 A HA -0.192 4.120 4.320 -0.013 0.000 0.219 301 A C 1.878 179.545 177.584 0.138 0.000 1.176 301 A CA 1.843 54.059 52.037 0.299 0.000 0.631 301 A CB -0.664 18.463 19.000 0.211 0.000 0.814 301 A HN 0.548 nan 8.150 nan 0.000 0.446 302 E N -0.915 119.343 120.200 0.097 0.000 2.072 302 E HA -0.115 4.227 4.350 -0.013 0.000 0.190 302 E C 1.924 178.558 176.600 0.057 0.000 0.982 302 E CA 0.965 57.404 56.400 0.065 0.000 0.803 302 E CB -0.220 29.512 29.700 0.054 0.000 0.755 302 E HN 0.463 nan 8.360 nan 0.000 0.453 303 L N 0.792 122.045 121.223 0.049 0.000 2.046 303 L HA -0.157 4.175 4.340 -0.013 0.000 0.208 303 L C 2.216 179.113 176.870 0.045 0.000 1.077 303 L CA 1.327 56.190 54.840 0.038 0.000 0.747 303 L CB -0.353 41.715 42.059 0.016 0.000 0.896 303 L HN -0.028 nan 8.230 nan 0.000 0.432 304 V N -0.126 119.825 119.914 0.061 0.000 2.287 304 V HA -0.332 3.780 4.120 -0.013 0.000 0.248 304 V C 2.738 178.846 176.094 0.023 0.000 1.053 304 V CA 1.784 64.120 62.300 0.061 0.000 1.027 304 V CB -1.092 30.808 31.823 0.128 0.000 0.646 304 V HN 0.616 nan 8.190 nan 0.000 0.447 305 A N -0.738 122.097 122.820 0.025 0.000 1.969 305 A HA -0.208 4.104 4.320 -0.013 0.000 0.218 305 A C 2.248 179.862 177.584 0.050 0.000 1.169 305 A CA 1.719 53.759 52.037 0.006 0.000 0.635 305 A CB -0.367 18.646 19.000 0.022 0.000 0.810 305 A HN 0.573 nan 8.150 nan 0.000 0.445 306 K N -0.108 120.328 120.400 0.060 0.000 2.002 306 K HA -0.128 4.184 4.320 -0.013 0.000 0.209 306 K C 1.778 178.437 176.600 0.099 0.000 1.048 306 K CA 1.325 57.659 56.287 0.078 0.000 0.930 306 K CB -0.329 32.209 32.500 0.063 0.000 0.714 306 K HN 0.430 nan 8.250 nan 0.000 0.438 307 N N 1.364 120.113 118.700 0.081 0.000 2.018 307 N HA -0.173 4.559 4.740 -0.013 0.000 0.196 307 N C 2.026 177.627 175.510 0.151 0.000 1.043 307 N CA 1.323 54.429 53.050 0.094 0.000 0.856 307 N CB -0.398 38.120 38.487 0.052 0.000 1.042 307 N HN 0.122 nan 8.380 nan 0.000 0.423 308 L N 1.109 122.404 121.223 0.120 0.000 2.012 308 L HA -0.157 4.175 4.340 -0.013 0.000 0.210 308 L C 2.389 179.581 176.870 0.537 0.000 1.073 308 L CA 1.071 56.056 54.840 0.243 0.000 0.748 308 L CB -0.518 41.460 42.059 -0.135 0.000 0.891 308 L HN 0.146 nan 8.230 nan 0.000 0.431 309 I N -0.049 120.768 120.570 0.411 0.000 2.286 309 I HA -0.268 3.894 4.170 -0.013 0.000 0.248 309 I C 2.789 179.072 176.117 0.276 0.000 1.115 309 I CA 1.115 62.668 61.300 0.421 0.000 1.392 309 I CB -0.435 37.734 38.000 0.282 0.000 1.065 309 I HN 0.212 nan 8.210 nan 0.000 0.418 310 A N 0.452 123.404 122.820 0.219 0.000 1.930 310 A HA -0.223 4.089 4.320 -0.013 0.000 0.217 310 A C 2.182 179.849 177.584 0.139 0.000 1.175 310 A CA 1.205 53.329 52.037 0.146 0.000 0.627 310 A CB -0.802 18.271 19.000 0.122 0.000 0.815 310 A HN 0.393 nan 8.150 nan 0.000 0.443 311 F N 0.852 120.825 119.950 0.037 0.000 2.075 311 F HA -0.145 4.377 4.527 -0.008 0.000 0.297 311 F C 2.263 178.032 175.800 -0.053 0.000 1.113 311 F CA 2.126 60.074 58.000 -0.088 0.000 1.218 311 F CB -0.270 38.675 39.000 -0.092 0.000 0.984 311 F HN 0.260 nan 8.300 nan 0.000 0.472 312 K N 0.417 120.994 120.400 0.294 0.000 2.074 312 K HA -0.218 4.094 4.320 -0.013 0.000 0.209 312 K C 1.761 178.373 176.600 0.020 0.000 1.048 312 K CA 1.811 58.255 56.287 0.262 0.000 0.926 312 K CB -0.261 32.356 32.500 0.195 0.000 0.713 312 K HN 0.227 nan 8.250 nan 0.000 0.444 313 R N -0.194 120.312 120.500 0.009 0.000 2.346 313 R HA 0.069 4.401 4.340 -0.013 0.000 0.225 313 R C 0.505 176.747 176.300 -0.097 0.000 0.987 313 R CA 0.440 56.522 56.100 -0.030 0.000 1.106 313 R CB -0.004 30.302 30.300 0.010 0.000 1.090 313 R HN 0.507 nan 8.270 nan 0.000 0.502 314 G N 1.791 110.464 108.800 -0.212 0.000 2.323 314 G HA2 -0.310 3.643 3.960 -0.013 0.000 0.292 314 G HA3 -0.310 3.643 3.960 -0.013 0.000 0.292 314 G C -0.464 174.318 174.900 -0.198 0.000 1.040 314 G CA 0.278 45.205 45.100 -0.288 0.000 0.942 314 G HN 0.454 nan 8.290 nan 0.000 0.506 315 E N -1.009 119.098 120.200 -0.154 0.000 2.244 315 E HA 0.560 4.902 4.350 -0.013 0.000 0.266 315 E C 0.465 177.052 176.600 -0.022 0.000 0.914 315 E CA -1.248 55.118 56.400 -0.058 0.000 0.794 315 E CB 1.652 31.351 29.700 -0.002 0.000 1.210 315 E HN 0.267 nan 8.360 nan 0.000 0.414 316 I N 3.393 123.982 120.570 0.032 0.000 2.505 316 I HA 0.071 4.233 4.170 -0.013 0.000 0.287 316 I C -2.040 174.152 176.117 0.125 0.000 1.104 316 I CA -1.660 59.706 61.300 0.110 0.000 1.387 316 I CB -0.139 37.928 38.000 0.112 0.000 1.404 316 I HN 0.158 nan 8.210 nan 0.000 0.528 317 P HA -0.034 nan 4.420 nan 0.000 0.266 317 P C -1.969 175.394 177.300 0.105 0.000 1.186 317 P CA -0.611 62.577 63.100 0.146 0.000 0.767 317 P CB 0.060 31.854 31.700 0.156 0.000 0.820 318 P HA -0.104 nan 4.420 nan 0.000 0.215 318 P C 0.242 177.573 177.300 0.052 0.000 1.153 318 P CA 1.714 64.850 63.100 0.060 0.000 0.853 318 P CB -0.088 31.645 31.700 0.054 0.000 0.788 319 T N -2.690 111.894 114.554 0.050 0.000 3.427 319 T HA 0.458 4.800 4.350 -0.013 0.000 0.306 319 T C -0.364 174.355 174.700 0.031 0.000 1.733 319 T CA -0.773 61.350 62.100 0.038 0.000 1.599 319 T CB -0.554 68.334 68.868 0.033 0.000 0.964 319 T HN -0.206 nan 8.240 nan 0.000 0.701 320 L N 2.753 123.999 121.223 0.038 0.000 2.319 320 L HA 0.468 4.801 4.340 -0.013 0.000 0.280 320 L C 1.032 177.875 176.870 -0.045 0.000 1.099 320 L CA 0.017 54.872 54.840 0.026 0.000 0.828 320 L CB 0.844 42.955 42.059 0.086 0.000 1.150 320 L HN 0.285 nan 8.230 nan 0.000 0.442 321 V N 3.083 122.923 119.914 -0.123 0.000 2.302 321 V HA -0.056 4.056 4.120 -0.013 0.000 0.243 321 V C 0.726 176.689 176.094 -0.218 0.000 1.036 321 V CA 1.357 63.508 62.300 -0.249 0.000 1.020 321 V CB -0.750 30.751 31.823 -0.537 0.000 0.657 321 V HN 0.990 nan 8.190 nan 0.000 0.453 322 N N 0.981 119.555 118.700 -0.210 0.000 2.767 322 N HA 0.151 4.883 4.740 -0.013 0.000 0.238 322 N C 0.611 176.011 175.510 -0.183 0.000 1.083 322 N CA -0.114 52.823 53.050 -0.189 0.000 0.964 322 N CB 0.232 38.597 38.487 -0.202 0.000 1.252 322 N HN 0.237 nan 8.380 nan 0.000 0.512 323 R N 0.552 120.979 120.500 -0.121 0.000 2.189 323 R HA -0.101 4.232 4.340 -0.013 0.000 0.223 323 R C 1.300 177.537 176.300 -0.106 0.000 1.092 323 R CA 0.858 56.902 56.100 -0.093 0.000 0.989 323 R CB 0.118 30.392 30.300 -0.043 0.000 0.876 323 R HN 0.631 nan 8.270 nan 0.000 0.457 324 E N 0.602 120.737 120.200 -0.109 0.000 2.204 324 E HA -0.138 4.204 4.350 -0.013 0.000 0.195 324 E C 1.667 178.188 176.600 -0.132 0.000 0.990 324 E CA 0.586 56.929 56.400 -0.096 0.000 0.821 324 E CB 0.104 29.757 29.700 -0.079 0.000 0.750 324 E HN 0.064 nan 8.360 nan 0.000 0.477 325 V N 0.961 120.745 119.914 -0.216 0.000 3.026 325 V HA -0.179 3.933 4.120 -0.013 0.000 0.265 325 V C 1.705 177.632 176.094 -0.279 0.000 1.121 325 V CA 0.753 62.874 62.300 -0.298 0.000 1.142 325 V CB -0.407 31.114 31.823 -0.504 0.000 0.730 325 V HN 0.372 nan 8.190 nan 0.000 0.503 326 I N 0.394 120.851 120.570 -0.188 0.000 2.286 326 I HA -0.206 3.957 4.170 -0.013 0.000 0.248 326 I C 2.315 178.431 176.117 -0.001 0.000 1.115 326 I CA 1.847 63.126 61.300 -0.035 0.000 1.392 326 I CB -1.111 36.897 38.000 0.013 0.000 1.065 326 I HN 0.400 nan 8.210 nan 0.000 0.418 327 K N 0.720 121.101 120.400 -0.032 0.000 2.365 327 K HA -0.026 4.286 4.320 -0.013 0.000 0.197 327 K C 1.706 178.294 176.600 -0.020 0.000 1.042 327 K CA 0.495 56.772 56.287 -0.018 0.000 0.987 327 K CB 0.190 32.676 32.500 -0.023 0.000 0.779 327 K HN 0.104 nan 8.250 nan 0.000 0.484 328 I N 0.796 121.342 120.570 -0.039 0.000 3.578 328 I HA 0.102 4.265 4.170 -0.013 0.000 0.295 328 I C 0.609 176.723 176.117 -0.006 0.000 1.280 328 I CA 0.400 61.680 61.300 -0.034 0.000 1.347 328 I CB 0.019 37.981 38.000 -0.063 0.000 1.051 328 I HN 0.108 nan 8.210 nan 0.000 0.460 329 R N -0.311 120.205 120.500 0.027 0.000 2.993 329 R HA 0.262 4.594 4.340 -0.013 0.000 0.288 329 R C -1.367 175.016 176.300 0.138 0.000 0.982 329 R CA -0.761 55.385 56.100 0.077 0.000 0.832 329 R CB 1.034 31.401 30.300 0.111 0.000 1.340 329 R HN -0.141 nan 8.270 nan 0.000 0.516 330 K N 1.829 122.285 120.400 0.093 0.000 2.156 330 K HA 0.477 4.789 4.320 -0.013 0.000 0.254 330 K C -2.337 174.198 176.600 -0.108 0.000 0.950 330 K CA -1.953 54.354 56.287 0.033 0.000 0.849 330 K CB 1.834 34.306 32.500 -0.046 0.000 1.100 330 K HN 0.369 nan 8.250 nan 0.000 0.434 331 P HA 0.182 nan 4.420 nan 0.000 0.276 331 P C -0.365 176.239 177.300 -1.161 0.000 1.253 331 P CA 0.059 62.530 63.100 -1.049 0.000 0.766 331 P CB 1.041 32.245 31.700 -0.825 0.000 0.845 332 G N 1.902 109.706 108.800 -1.661 0.000 2.341 332 G HA2 0.359 4.311 3.960 -0.013 0.000 0.293 332 G HA3 0.359 4.311 3.960 -0.013 0.000 0.293 332 G C -1.864 172.492 174.900 -0.906 0.000 1.298 332 G CA -0.829 43.623 45.100 -1.080 0.000 0.868 332 G HN 0.283 nan 8.290 nan 0.000 0.540 333 F N 0.000 119.846 119.950 -0.174 0.000 2.286 333 F HA 0.000 4.518 4.527 -0.014 0.000 0.279 333 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 333 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574