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 2dbz_1_B 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 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 0.635 120.930 120.400 -0.174 0.000 2.057 2 K HA 0.143 4.461 4.320 -0.003 0.000 0.207 2 K C -1.732 174.703 176.600 -0.274 0.000 1.049 2 K CA 1.271 57.451 56.287 -0.178 0.000 0.931 2 K CB -1.594 30.814 32.500 -0.153 0.000 0.714 2 K HN 0.383 nan 8.250 nan 0.000 0.440 3 P HA -0.091 nan 4.420 nan 0.000 0.258 3 P C -0.804 176.305 177.300 -0.318 0.000 1.172 3 P CA 0.722 63.362 63.100 -0.766 0.000 0.762 3 P CB 0.364 31.136 31.700 -1.548 0.000 0.764 4 K N 1.993 122.308 120.400 -0.142 0.000 2.130 4 K HA 0.599 4.917 4.320 -0.003 0.000 0.268 4 K C -0.710 176.026 176.600 0.226 0.000 0.983 4 K CA -0.862 55.468 56.287 0.072 0.000 0.893 4 K CB 1.822 34.345 32.500 0.038 0.000 1.066 4 K HN 0.176 nan 8.250 nan 0.000 0.450 5 V N 4.521 124.596 119.914 0.268 0.000 2.808 5 V HA 0.495 4.613 4.120 -0.003 0.000 0.308 5 V C -1.998 174.237 176.094 0.235 0.000 1.099 5 V CA -0.821 61.617 62.300 0.230 0.000 0.920 5 V CB 1.539 33.417 31.823 0.092 0.000 1.014 5 V HN 0.684 nan 8.190 nan 0.000 0.425 6 F N 7.283 127.264 119.950 0.051 0.000 2.449 6 F HA 0.752 5.277 4.527 -0.003 0.000 0.342 6 F C -0.670 175.146 175.800 0.027 0.000 1.127 6 F CA -0.927 57.100 58.000 0.044 0.000 0.975 6 F CB 1.458 40.486 39.000 0.047 0.000 1.146 6 F HN 0.392 nan 8.300 nan 0.000 0.444 7 I N 5.053 125.312 120.570 -0.518 0.000 2.315 7 I HA 0.168 4.336 4.170 -0.003 0.000 0.291 7 I C 1.368 177.067 176.117 -0.697 0.000 1.006 7 I CA -0.140 60.893 61.300 -0.445 0.000 1.265 7 I CB 1.620 39.448 38.000 -0.287 0.000 1.387 7 I HN 0.724 nan 8.210 nan 0.000 0.475 8 T N 2.395 116.685 114.554 -0.440 0.000 3.113 8 T HA 0.083 4.431 4.350 -0.003 0.000 0.263 8 T C 0.869 175.529 174.700 -0.067 0.000 1.143 8 T CA 0.503 62.425 62.100 -0.297 0.000 1.090 8 T CB -0.083 68.706 68.868 -0.132 0.000 0.922 8 T HN 0.444 nan 8.240 nan 0.000 0.521 9 R N 0.102 120.540 120.500 -0.104 0.000 2.692 9 R HA 0.371 4.709 4.340 -0.003 0.000 0.269 9 R C -1.831 174.392 176.300 -0.129 0.000 1.030 9 R CA -0.607 55.482 56.100 -0.017 0.000 0.882 9 R CB 1.184 31.478 30.300 -0.011 0.000 1.250 9 R HN 0.201 nan 8.270 nan 0.000 0.465 10 E N 4.088 124.225 120.200 -0.104 0.000 1.858 10 E HA 0.132 4.481 4.350 -0.003 0.000 0.267 10 E C 0.100 176.592 176.600 -0.179 0.000 1.215 10 E CA -0.231 56.088 56.400 -0.135 0.000 0.952 10 E CB -0.130 29.511 29.700 -0.098 0.000 1.058 10 E HN 0.430 nan 8.360 nan 0.000 0.407 11 I N 0.952 121.352 120.570 -0.283 0.000 3.138 11 I HA 0.376 4.544 4.170 -0.003 0.000 0.288 11 I C -2.034 173.981 176.117 -0.169 0.000 1.148 11 I CA -2.456 58.614 61.300 -0.385 0.000 1.315 11 I CB -0.109 37.495 38.000 -0.659 0.000 1.426 11 I HN 0.231 nan 8.210 nan 0.000 0.615 12 P HA -0.047 nan 4.420 nan 0.000 0.263 12 P C 0.148 177.439 177.300 -0.015 0.000 1.175 12 P CA 0.383 63.483 63.100 0.000 0.000 0.761 12 P CB 0.479 32.221 31.700 0.068 0.000 0.794 13 E N 2.853 123.050 120.200 -0.006 0.000 2.219 13 E HA -0.168 4.180 4.350 -0.003 0.000 0.198 13 E C 1.636 178.237 176.600 0.002 0.000 0.998 13 E CA 0.969 57.363 56.400 -0.009 0.000 0.818 13 E CB -0.805 28.893 29.700 -0.002 0.000 0.741 13 E HN 0.216 nan 8.360 nan 0.000 0.477 14 V N -0.488 119.437 119.914 0.017 0.000 2.392 14 V HA -0.195 3.923 4.120 -0.003 0.000 0.249 14 V C 1.912 178.020 176.094 0.022 0.000 1.059 14 V CA 2.396 64.710 62.300 0.024 0.000 1.051 14 V CB -0.646 31.200 31.823 0.037 0.000 0.658 14 V HN 0.438 nan 8.190 nan 0.000 0.455 15 G N -0.567 108.243 108.800 0.017 0.000 2.394 15 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.215 15 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.215 15 G C 1.545 176.436 174.900 -0.015 0.000 1.165 15 G CA 1.021 46.126 45.100 0.008 0.000 0.784 15 G HN 0.526 nan 8.290 nan 0.000 0.535 16 I N 0.561 121.114 120.570 -0.028 0.000 2.099 16 I HA -0.217 3.951 4.170 -0.003 0.000 0.239 16 I C 2.850 178.967 176.117 -0.001 0.000 1.066 16 I CA 1.488 62.771 61.300 -0.029 0.000 1.324 16 I CB -0.187 37.792 38.000 -0.034 0.000 1.037 16 I HN 0.126 nan 8.210 nan 0.000 0.401 17 K N 0.213 120.618 120.400 0.008 0.000 2.063 17 K HA -0.202 4.116 4.320 -0.003 0.000 0.208 17 K C 2.144 178.764 176.600 0.033 0.000 1.048 17 K CA 1.548 57.847 56.287 0.021 0.000 0.928 17 K CB -0.213 32.298 32.500 0.019 0.000 0.713 17 K HN 0.302 nan 8.250 nan 0.000 0.442 18 M N 0.542 120.161 119.600 0.031 0.000 2.149 18 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 18 M C 1.964 178.304 176.300 0.066 0.000 1.064 18 M CA 1.541 56.868 55.300 0.045 0.000 1.102 18 M CB -0.179 32.444 32.600 0.038 0.000 1.369 18 M HN 0.139 nan 8.290 nan 0.000 0.408 19 L N -0.932 120.319 121.223 0.047 0.000 2.341 19 L HA -0.098 4.240 4.340 -0.003 0.000 0.214 19 L C 2.325 179.293 176.870 0.162 0.000 1.115 19 L CA 0.192 55.080 54.840 0.080 0.000 0.820 19 L CB -0.598 41.421 42.059 -0.066 0.000 0.944 19 L HN 0.206 nan 8.230 nan 0.000 0.452 20 E N 1.150 121.411 120.200 0.101 0.000 2.055 20 E HA -0.283 4.065 4.350 -0.003 0.000 0.209 20 E C 1.545 178.209 176.600 0.107 0.000 1.036 20 E CA 1.977 58.434 56.400 0.096 0.000 0.849 20 E CB -0.476 29.260 29.700 0.059 0.000 0.767 20 E HN 0.631 nan 8.360 nan 0.000 0.461 21 D N -0.185 120.272 120.400 0.095 0.000 2.378 21 D HA -0.130 4.508 4.640 -0.003 0.000 0.227 21 D C 0.971 177.323 176.300 0.086 0.000 1.012 21 D CA 0.616 54.662 54.000 0.076 0.000 0.905 21 D CB 0.078 40.915 40.800 0.060 0.000 0.895 21 D HN 0.182 nan 8.370 nan 0.000 0.532 22 E N -1.048 119.249 120.200 0.162 0.000 2.474 22 E HA 0.169 4.517 4.350 -0.003 0.000 0.215 22 E C -0.196 176.409 176.600 0.008 0.000 0.867 22 E CA 0.063 56.547 56.400 0.141 0.000 1.135 22 E CB 0.734 30.628 29.700 0.323 0.000 1.147 22 E HN 0.190 nan 8.360 nan 0.000 0.534 23 F N 0.644 120.603 119.950 0.016 0.000 2.629 23 F HA 0.305 4.830 4.527 -0.003 0.000 0.316 23 F C 0.099 175.897 175.800 -0.004 0.000 1.081 23 F CA -1.142 56.855 58.000 -0.005 0.000 0.954 23 F CB 1.577 40.587 39.000 0.016 0.000 1.337 23 F HN -0.320 nan 8.300 nan 0.000 0.474 24 E N 1.735 122.041 120.200 0.176 0.000 2.046 24 E HA 0.498 4.847 4.350 -0.003 0.000 0.279 24 E C -1.632 175.065 176.600 0.162 0.000 0.989 24 E CA -0.298 56.170 56.400 0.114 0.000 0.798 24 E CB 0.883 30.614 29.700 0.053 0.000 1.086 24 E HN 0.406 nan 8.360 nan 0.000 0.399 25 V N 4.796 124.791 119.914 0.136 0.000 2.394 25 V HA 0.301 4.419 4.120 -0.003 0.000 0.282 25 V C 0.002 176.163 176.094 0.112 0.000 1.031 25 V CA -0.498 61.871 62.300 0.116 0.000 0.881 25 V CB 1.342 33.208 31.823 0.071 0.000 0.982 25 V HN 0.713 nan 8.190 nan 0.000 0.451 26 E N 3.693 123.989 120.200 0.160 0.000 2.238 26 E HA 0.755 5.103 4.350 -0.003 0.000 0.267 26 E C -1.885 174.785 176.600 0.116 0.000 0.887 26 E CA -0.558 55.976 56.400 0.223 0.000 0.769 26 E CB 2.353 32.294 29.700 0.403 0.000 1.187 26 E HN 0.458 nan 8.360 nan 0.000 0.416 27 V N 4.088 124.033 119.914 0.050 0.000 2.686 27 V HA 0.257 4.375 4.120 -0.003 0.000 0.306 27 V C -0.530 175.548 176.094 -0.027 0.000 1.065 27 V CA -1.006 61.207 62.300 -0.145 0.000 0.894 27 V CB 1.618 33.374 31.823 -0.112 0.000 1.004 27 V HN 0.766 nan 8.190 nan 0.000 0.424 28 W N 3.822 124.911 121.300 -0.351 0.000 2.223 28 W HA 0.310 4.968 4.660 -0.003 0.000 0.334 28 W C 0.784 177.263 176.519 -0.068 0.000 1.334 28 W CA 0.600 57.894 57.345 -0.084 0.000 1.246 28 W CB 1.293 30.699 29.460 -0.090 0.000 1.184 28 W HN 0.799 nan 8.180 nan 0.000 0.563 29 G N 3.103 111.497 108.800 -0.678 0.000 3.044 29 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.223 29 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.223 29 G C -0.270 174.302 174.900 -0.547 0.000 1.123 29 G CA -0.214 44.583 45.100 -0.506 0.000 0.765 29 G HN 0.553 nan 8.290 nan 0.000 0.546 30 D N -0.149 119.706 120.400 -0.909 0.000 2.283 30 D HA 0.234 4.872 4.640 -0.003 0.000 0.248 30 D C 1.790 178.028 176.300 -0.104 0.000 1.072 30 D CA -0.321 53.432 54.000 -0.411 0.000 0.929 30 D CB 1.219 41.838 40.800 -0.302 0.000 1.182 30 D HN 0.298 nan 8.370 nan 0.000 0.433 31 E N 2.168 122.356 120.200 -0.019 0.000 2.150 31 E HA -0.150 4.198 4.350 -0.003 0.000 0.193 31 E C 0.462 177.130 176.600 0.113 0.000 0.985 31 E CA 0.489 56.913 56.400 0.040 0.000 0.814 31 E CB 0.041 29.753 29.700 0.019 0.000 0.752 31 E HN 0.230 nan 8.360 nan 0.000 0.466 32 K N 1.407 121.895 120.400 0.146 0.000 2.258 32 K HA 0.020 4.338 4.320 -0.003 0.000 0.264 32 K C -0.479 176.275 176.600 0.256 0.000 1.007 32 K CA -0.391 55.995 56.287 0.165 0.000 0.941 32 K CB 0.709 33.297 32.500 0.147 0.000 0.966 32 K HN -0.137 nan 8.250 nan 0.000 0.480 33 E N 1.737 122.029 120.200 0.154 0.000 2.459 33 E HA -0.074 4.274 4.350 -0.003 0.000 0.264 33 E C -0.150 176.461 176.600 0.020 0.000 1.055 33 E CA 0.296 56.748 56.400 0.087 0.000 0.957 33 E CB 0.327 30.044 29.700 0.028 0.000 0.952 33 E HN 0.442 nan 8.360 nan 0.000 0.448 34 I N 3.528 123.914 120.570 -0.307 0.000 2.533 34 I HA 0.120 4.288 4.170 -0.003 0.000 0.284 34 I C -2.047 173.814 176.117 -0.427 0.000 1.109 34 I CA -1.908 58.895 61.300 -0.828 0.000 1.412 34 I CB 0.800 37.980 38.000 -1.368 0.000 1.396 34 I HN 0.331 nan 8.210 nan 0.000 0.543 35 P HA 0.094 nan 4.420 nan 0.000 0.268 35 P C 0.164 177.353 177.300 -0.184 0.000 1.204 35 P CA -0.059 62.944 63.100 -0.161 0.000 0.768 35 P CB 0.573 32.229 31.700 -0.073 0.000 0.842 36 R N 2.179 122.607 120.500 -0.121 0.000 2.103 36 R HA -0.252 4.086 4.340 -0.003 0.000 0.242 36 R C 1.422 177.661 176.300 -0.102 0.000 1.142 36 R CA 1.884 57.919 56.100 -0.108 0.000 0.960 36 R CB -0.126 30.130 30.300 -0.073 0.000 0.858 36 R HN 0.486 nan 8.270 nan 0.000 0.439 37 E N 0.494 120.646 120.200 -0.080 0.000 2.065 37 E HA -0.234 4.114 4.350 -0.003 0.000 0.201 37 E C 1.881 178.431 176.600 -0.082 0.000 1.016 37 E CA 1.681 58.043 56.400 -0.063 0.000 0.818 37 E CB -0.333 29.344 29.700 -0.039 0.000 0.749 37 E HN 0.339 nan 8.360 nan 0.000 0.453 38 I N 0.289 120.794 120.570 -0.108 0.000 2.226 38 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 38 I C 2.350 178.359 176.117 -0.180 0.000 1.100 38 I CA 0.819 62.043 61.300 -0.127 0.000 1.374 38 I CB -1.126 36.775 38.000 -0.166 0.000 1.057 38 I HN 0.155 nan 8.210 nan 0.000 0.413 39 L N 1.369 122.468 121.223 -0.207 0.000 1.989 39 L HA -0.172 4.166 4.340 -0.003 0.000 0.211 39 L C 2.448 179.227 176.870 -0.151 0.000 1.071 39 L CA 1.805 56.537 54.840 -0.180 0.000 0.749 39 L CB -0.835 41.137 42.059 -0.146 0.000 0.890 39 L HN 0.109 nan 8.230 nan 0.000 0.431 40 L N -0.527 120.626 121.223 -0.118 0.000 2.129 40 L HA -0.268 4.070 4.340 -0.003 0.000 0.212 40 L C 2.676 179.489 176.870 -0.094 0.000 1.087 40 L CA 1.732 56.517 54.840 -0.091 0.000 0.757 40 L CB -0.684 41.333 42.059 -0.070 0.000 0.896 40 L HN 0.366 nan 8.230 nan 0.000 0.434 41 K N -0.050 120.284 120.400 -0.110 0.000 2.076 41 K HA -0.110 4.208 4.320 -0.003 0.000 0.204 41 K C 2.088 178.595 176.600 -0.155 0.000 1.051 41 K CA 0.764 56.988 56.287 -0.105 0.000 0.949 41 K CB 0.222 32.671 32.500 -0.085 0.000 0.726 41 K HN 0.066 nan 8.250 nan 0.000 0.443 42 K N 0.722 120.966 120.400 -0.260 0.000 2.288 42 K HA -0.045 4.273 4.320 -0.003 0.000 0.201 42 K C 1.690 178.075 176.600 -0.360 0.000 1.048 42 K CA 0.929 56.954 56.287 -0.436 0.000 0.956 42 K CB 0.180 32.120 32.500 -0.935 0.000 0.746 42 K HN 0.198 nan 8.250 nan 0.000 0.461 43 V N -1.129 118.657 119.914 -0.213 0.000 3.620 43 V HA 0.077 4.195 4.120 -0.003 0.000 0.286 43 V C 1.479 177.553 176.094 -0.032 0.000 1.288 43 V CA 0.149 62.397 62.300 -0.086 0.000 1.178 43 V CB -0.287 31.518 31.823 -0.031 0.000 0.986 43 V HN -0.062 nan 8.190 nan 0.000 0.431 44 K N 1.932 122.301 120.400 -0.051 0.000 2.001 44 K HA -0.071 4.247 4.320 -0.003 0.000 0.208 44 K C 1.597 178.199 176.600 0.004 0.000 1.048 44 K CA 1.864 58.140 56.287 -0.018 0.000 0.932 44 K CB -0.224 32.259 32.500 -0.029 0.000 0.715 44 K HN 0.687 nan 8.250 nan 0.000 0.437 45 E N 1.416 121.613 120.200 -0.004 0.000 2.476 45 E HA 0.037 4.385 4.350 -0.003 0.000 0.196 45 E C 0.120 176.737 176.600 0.029 0.000 1.029 45 E CA -0.241 56.166 56.400 0.011 0.000 0.896 45 E CB 0.518 30.217 29.700 -0.001 0.000 1.012 45 E HN 0.085 nan 8.360 nan 0.000 0.475 46 V N -1.225 118.718 119.914 0.048 0.000 2.775 46 V HA 0.128 4.246 4.120 -0.003 0.000 0.299 46 V C 0.517 176.687 176.094 0.127 0.000 1.062 46 V CA -0.227 62.128 62.300 0.092 0.000 1.063 46 V CB 1.639 33.537 31.823 0.124 0.000 0.994 46 V HN -0.062 nan 8.190 nan 0.000 0.483 47 D N 2.469 122.957 120.400 0.146 0.000 2.338 47 D HA 0.305 4.943 4.640 -0.003 0.000 0.224 47 D C 0.765 177.313 176.300 0.413 0.000 0.967 47 D CA 1.420 55.571 54.000 0.251 0.000 0.896 47 D CB 0.997 41.764 40.800 -0.055 0.000 1.028 47 D HN 0.859 nan 8.370 nan 0.000 0.493 48 A N 0.690 123.729 122.820 0.365 0.000 2.356 48 A HA 0.706 5.024 4.320 -0.003 0.000 0.323 48 A C -1.122 176.574 177.584 0.187 0.000 1.119 48 A CA -0.476 51.740 52.037 0.298 0.000 0.790 48 A CB 1.905 21.109 19.000 0.340 0.000 1.273 48 A HN 0.157 nan 8.150 nan 0.000 0.452 49 L N 1.854 123.153 121.223 0.128 0.000 2.436 49 L HA 0.584 4.922 4.340 -0.003 0.000 0.268 49 L C -1.626 175.278 176.870 0.057 0.000 0.974 49 L CA -0.719 54.192 54.840 0.119 0.000 0.826 49 L CB 2.174 44.318 42.059 0.142 0.000 1.291 49 L HN 0.479 nan 8.230 nan 0.000 0.406 50 V N 2.988 122.911 119.914 0.015 0.000 2.326 50 V HA 0.414 4.532 4.120 -0.003 0.000 0.281 50 V C 0.333 176.417 176.094 -0.018 0.000 1.015 50 V CA -0.370 61.924 62.300 -0.010 0.000 0.823 50 V CB 1.658 33.441 31.823 -0.065 0.000 1.009 50 V HN 0.884 nan 8.190 nan 0.000 0.436 51 T N 3.060 117.633 114.554 0.031 0.000 2.948 51 T HA 0.782 5.130 4.350 -0.003 0.000 0.285 51 T C -0.315 174.426 174.700 0.069 0.000 1.019 51 T CA -0.959 61.157 62.100 0.028 0.000 1.013 51 T CB 1.938 70.825 68.868 0.032 0.000 1.117 51 T HN 0.230 nan 8.240 nan 0.000 0.533 52 M N 1.298 120.929 119.600 0.052 0.000 2.654 52 M HA 0.401 4.879 4.480 -0.003 0.000 0.310 52 M C 0.987 177.323 176.300 0.059 0.000 1.211 52 M CA -1.256 54.092 55.300 0.081 0.000 0.947 52 M CB 0.941 33.574 32.600 0.055 0.000 1.647 52 M HN 0.541 nan 8.290 nan 0.000 0.481 53 L N 0.602 121.853 121.223 0.047 0.000 2.013 53 L HA -0.177 4.161 4.340 -0.003 0.000 0.212 53 L C 2.227 179.125 176.870 0.045 0.000 1.073 53 L CA 1.822 56.686 54.840 0.039 0.000 0.753 53 L CB -1.622 40.440 42.059 0.005 0.000 0.890 53 L HN 0.744 nan 8.230 nan 0.000 0.432 54 S N -1.511 114.210 115.700 0.035 0.000 2.442 54 S HA -0.104 4.364 4.470 -0.003 0.000 0.236 54 S C 0.721 175.339 174.600 0.030 0.000 1.007 54 S CA 0.772 58.998 58.200 0.044 0.000 0.965 54 S CB -0.453 62.771 63.200 0.041 0.000 0.773 54 S HN 0.429 nan 8.310 nan 0.000 0.504 55 E N 1.058 121.268 120.200 0.016 0.000 2.283 55 E HA 0.303 4.651 4.350 -0.003 0.000 0.278 55 E C 0.007 176.605 176.600 -0.004 0.000 1.027 55 E CA -0.198 56.199 56.400 -0.006 0.000 0.843 55 E CB 0.674 30.360 29.700 -0.024 0.000 1.062 55 E HN 0.082 nan 8.360 nan 0.000 0.401 56 R N 3.518 124.006 120.500 -0.020 0.000 2.230 56 R HA 0.233 4.572 4.340 -0.003 0.000 0.337 56 R C -0.808 175.446 176.300 -0.077 0.000 1.063 56 R CA -0.517 55.568 56.100 -0.025 0.000 0.935 56 R CB 0.095 30.385 30.300 -0.017 0.000 1.121 56 R HN 0.426 nan 8.270 nan 0.000 0.486 57 I N 5.575 126.089 120.570 -0.094 0.000 2.234 57 I HA 0.074 4.242 4.170 -0.003 0.000 0.287 57 I C -0.072 175.849 176.117 -0.327 0.000 1.131 57 I CA -0.358 60.800 61.300 -0.235 0.000 1.335 57 I CB 0.172 38.058 38.000 -0.190 0.000 1.511 57 I HN 0.621 nan 8.210 nan 0.000 0.588 58 D N 2.341 122.583 120.400 -0.263 0.000 2.430 58 D HA 0.138 4.776 4.640 -0.003 0.000 0.285 58 D C 1.348 177.532 176.300 -0.193 0.000 1.210 58 D CA -0.456 53.455 54.000 -0.148 0.000 1.080 58 D CB 0.579 41.346 40.800 -0.055 0.000 1.134 58 D HN 0.108 nan 8.370 nan 0.000 0.562 59 K N -0.569 119.855 120.400 0.040 0.000 2.025 59 K HA -0.216 4.102 4.320 -0.003 0.000 0.207 59 K C 1.945 178.582 176.600 0.060 0.000 1.049 59 K CA 1.297 57.680 56.287 0.159 0.000 0.933 59 K CB -0.126 32.450 32.500 0.126 0.000 0.714 59 K HN 0.546 nan 8.250 nan 0.000 0.438 60 E N 0.230 120.424 120.200 -0.010 0.000 2.130 60 E HA -0.201 4.147 4.350 -0.003 0.000 0.196 60 E C 1.734 178.300 176.600 -0.057 0.000 0.998 60 E CA 1.505 57.892 56.400 -0.023 0.000 0.806 60 E CB 0.102 29.781 29.700 -0.036 0.000 0.738 60 E HN 0.156 nan 8.360 nan 0.000 0.459 61 V N 0.340 120.157 119.914 -0.161 0.000 2.270 61 V HA -0.226 3.892 4.120 -0.003 0.000 0.245 61 V C 2.050 178.065 176.094 -0.131 0.000 1.043 61 V CA 1.795 63.963 62.300 -0.220 0.000 1.014 61 V CB -0.721 30.855 31.823 -0.412 0.000 0.645 61 V HN 0.273 nan 8.190 nan 0.000 0.447 62 F N 0.829 120.790 119.950 0.018 0.000 2.250 62 F HA -0.146 4.379 4.527 -0.003 0.000 0.301 62 F C 2.349 178.163 175.800 0.022 0.000 1.077 62 F CA 1.285 59.300 58.000 0.024 0.000 1.348 62 F CB -0.816 38.198 39.000 0.024 0.000 1.040 62 F HN 0.278 nan 8.300 nan 0.000 0.509 63 E N -0.026 120.278 120.200 0.174 0.000 2.047 63 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 63 E C 1.380 178.022 176.600 0.070 0.000 0.987 63 E CA 1.259 57.722 56.400 0.105 0.000 0.799 63 E CB -0.295 29.446 29.700 0.067 0.000 0.752 63 E HN 0.330 nan 8.360 nan 0.000 0.449 64 N N 0.077 118.802 118.700 0.042 0.000 2.515 64 N HA 0.035 4.773 4.740 -0.003 0.000 0.191 64 N C -0.586 174.942 175.510 0.030 0.000 1.182 64 N CA 0.390 53.452 53.050 0.020 0.000 0.879 64 N CB 0.825 39.306 38.487 -0.011 0.000 0.984 64 N HN 0.017 nan 8.380 nan 0.000 0.453 65 A N 0.493 123.355 122.820 0.070 0.000 3.159 65 A HA 0.332 4.650 4.320 -0.003 0.000 0.330 65 A C -1.583 176.069 177.584 0.112 0.000 1.032 65 A CA -1.025 51.065 52.037 0.089 0.000 0.841 65 A CB 0.780 19.850 19.000 0.116 0.000 1.093 65 A HN -0.071 nan 8.150 nan 0.000 0.478 66 P HA -0.179 nan 4.420 nan 0.000 0.219 66 P C 0.756 178.111 177.300 0.092 0.000 1.146 66 P CA 1.340 64.487 63.100 0.080 0.000 0.808 66 P CB 0.326 32.060 31.700 0.057 0.000 0.779 67 K N -1.207 119.254 120.400 0.102 0.000 2.358 67 K HA 0.132 4.450 4.320 -0.003 0.000 0.197 67 K C 0.552 177.260 176.600 0.179 0.000 1.025 67 K CA -0.534 55.828 56.287 0.126 0.000 1.104 67 K CB -0.005 32.556 32.500 0.102 0.000 0.855 67 K HN 0.015 nan 8.250 nan 0.000 0.531 68 L N 2.083 123.412 121.223 0.176 0.000 2.565 68 L HA 0.001 4.339 4.340 -0.003 0.000 0.275 68 L C 0.456 177.440 176.870 0.191 0.000 1.137 68 L CA 0.794 55.759 54.840 0.208 0.000 0.915 68 L CB 0.134 42.327 42.059 0.224 0.000 1.232 68 L HN 0.008 nan 8.230 nan 0.000 0.473 69 R N 5.022 125.656 120.500 0.222 0.000 2.397 69 R HA 0.390 4.728 4.340 -0.003 0.000 0.241 69 R C -0.614 175.595 176.300 -0.152 0.000 0.914 69 R CA -0.199 55.990 56.100 0.147 0.000 1.071 69 R CB 0.711 31.203 30.300 0.319 0.000 1.116 69 R HN 0.491 nan 8.270 nan 0.000 0.524 70 I N 0.738 121.223 120.570 -0.142 0.000 2.715 70 I HA 0.164 4.332 4.170 -0.003 0.000 0.288 70 I C -1.759 174.329 176.117 -0.049 0.000 1.371 70 I CA -0.599 60.513 61.300 -0.312 0.000 1.056 70 I CB 2.471 39.942 38.000 -0.881 0.000 1.339 70 I HN -0.330 nan 8.210 nan 0.000 0.425 71 V N 7.188 127.107 119.914 0.007 0.000 2.349 71 V HA 0.603 4.721 4.120 -0.003 0.000 0.284 71 V C 0.441 176.562 176.094 0.046 0.000 1.014 71 V CA -0.579 61.770 62.300 0.081 0.000 0.826 71 V CB 1.475 33.410 31.823 0.187 0.000 1.009 71 V HN 0.821 nan 8.190 nan 0.000 0.431 72 A N 4.318 127.157 122.820 0.033 0.000 2.294 72 A HA 0.562 4.880 4.320 -0.003 0.000 0.316 72 A C 0.084 177.713 177.584 0.075 0.000 1.359 72 A CA -0.326 51.734 52.037 0.038 0.000 0.956 72 A CB -0.059 18.951 19.000 0.016 0.000 1.155 72 A HN 0.729 nan 8.150 nan 0.000 0.544 73 N N 0.808 119.562 118.700 0.091 0.000 2.530 73 N HA 0.131 4.869 4.740 -0.003 0.000 0.273 73 N C -0.603 174.987 175.510 0.132 0.000 1.173 73 N CA 0.185 53.304 53.050 0.115 0.000 0.967 73 N CB 0.318 38.882 38.487 0.129 0.000 1.109 73 N HN 0.589 nan 8.380 nan 0.000 0.453 74 Y N 2.404 122.713 120.300 0.014 0.000 2.880 74 Y HA 0.536 5.084 4.550 -0.003 0.000 0.386 74 Y C -0.499 175.403 175.900 0.003 0.000 1.172 74 Y CA -0.191 57.910 58.100 0.002 0.000 1.770 74 Y CB -0.498 37.952 38.460 -0.016 0.000 1.809 74 Y HN 0.584 nan 8.280 nan 0.000 0.472 75 A N 0.547 123.297 122.820 -0.117 0.000 2.586 75 A HA 0.398 4.716 4.320 -0.003 0.000 0.291 75 A C -0.885 176.671 177.584 -0.047 0.000 1.062 75 A CA -0.166 51.801 52.037 -0.117 0.000 0.666 75 A CB 0.483 19.460 19.000 -0.038 0.000 1.281 75 A HN 0.275 nan 8.150 nan 0.000 0.421 76 V N 0.625 120.506 119.914 -0.054 0.000 2.685 76 V HA 0.327 4.445 4.120 -0.003 0.000 0.244 76 V C 1.315 177.369 176.094 -0.066 0.000 1.054 76 V CA 1.992 64.278 62.300 -0.023 0.000 1.076 76 V CB -0.285 31.513 31.823 -0.042 0.000 0.725 76 V HN 1.524 nan 8.190 nan 0.000 0.467 77 G N -0.440 108.287 108.800 -0.121 0.000 2.606 77 G HA2 0.290 4.248 3.960 -0.003 0.000 0.252 77 G HA3 0.290 4.248 3.960 -0.003 0.000 0.252 77 G C -0.400 174.384 174.900 -0.193 0.000 1.206 77 G CA 0.448 45.380 45.100 -0.279 0.000 0.861 77 G HN 0.724 nan 8.290 nan 0.000 0.561 78 Y N -2.000 118.320 120.300 0.032 0.000 2.898 78 Y HA 0.246 4.794 4.550 -0.003 0.000 0.249 78 Y C 0.921 176.848 175.900 0.044 0.000 1.108 78 Y CA -0.752 57.370 58.100 0.038 0.000 1.184 78 Y CB -0.678 37.803 38.460 0.035 0.000 1.245 78 Y HN 0.511 nan 8.280 nan 0.000 0.611 79 D N 0.330 120.778 120.400 0.080 0.000 2.378 79 D HA -0.134 4.504 4.640 -0.003 0.000 0.227 79 D C 0.517 176.879 176.300 0.103 0.000 1.012 79 D CA 0.796 54.857 54.000 0.102 0.000 0.905 79 D CB -0.056 40.770 40.800 0.043 0.000 0.895 79 D HN 0.602 nan 8.370 nan 0.000 0.532 80 N N 0.931 119.696 118.700 0.108 0.000 2.299 80 N HA 0.025 4.763 4.740 -0.003 0.000 0.187 80 N C 0.562 176.120 175.510 0.079 0.000 1.099 80 N CA -0.165 52.934 53.050 0.082 0.000 0.867 80 N CB 0.521 39.050 38.487 0.070 0.000 0.974 80 N HN 0.269 nan 8.380 nan 0.000 0.477 81 I N 0.603 121.247 120.570 0.123 0.000 2.562 81 I HA 0.130 4.298 4.170 -0.003 0.000 0.301 81 I C -0.333 175.872 176.117 0.147 0.000 1.003 81 I CA -0.858 60.520 61.300 0.130 0.000 1.127 81 I CB 1.891 39.992 38.000 0.168 0.000 1.304 81 I HN -0.181 nan 8.210 nan 0.000 0.446 82 D N 5.550 126.056 120.400 0.177 0.000 2.631 82 D HA 0.170 4.808 4.640 -0.003 0.000 0.227 82 D C 1.044 177.455 176.300 0.185 0.000 1.146 82 D CA -0.231 53.875 54.000 0.176 0.000 1.009 82 D CB 0.422 41.344 40.800 0.203 0.000 1.057 82 D HN 0.320 nan 8.370 nan 0.000 0.509 83 I N 1.694 122.328 120.570 0.107 0.000 2.315 83 I HA -0.275 3.893 4.170 -0.003 0.000 0.251 83 I C 2.181 178.284 176.117 -0.023 0.000 1.125 83 I CA 1.221 62.532 61.300 0.018 0.000 1.392 83 I CB -0.139 37.825 38.000 -0.060 0.000 1.065 83 I HN 0.348 nan 8.210 nan 0.000 0.424 84 E N -0.103 120.101 120.200 0.006 0.000 2.047 84 E HA -0.269 4.079 4.350 -0.003 0.000 0.191 84 E C 2.048 178.629 176.600 -0.031 0.000 0.987 84 E CA 1.235 57.625 56.400 -0.016 0.000 0.799 84 E CB -0.205 29.498 29.700 0.005 0.000 0.752 84 E HN 0.396 nan 8.360 nan 0.000 0.449 85 E N 1.017 121.225 120.200 0.013 0.000 2.204 85 E HA -0.125 4.223 4.350 -0.003 0.000 0.195 85 E C 1.665 178.157 176.600 -0.180 0.000 0.990 85 E CA 1.153 57.555 56.400 0.005 0.000 0.821 85 E CB -0.066 29.726 29.700 0.153 0.000 0.750 85 E HN 0.253 nan 8.360 nan 0.000 0.477 86 A N -0.820 121.828 122.820 -0.286 0.000 1.935 86 A HA -0.033 4.285 4.320 -0.003 0.000 0.214 86 A C 2.326 179.706 177.584 -0.341 0.000 1.178 86 A CA 1.470 53.139 52.037 -0.614 0.000 0.640 86 A CB -0.627 18.051 19.000 -0.537 0.000 0.825 86 A HN 0.305 nan 8.150 nan 0.000 0.447 87 T N -0.134 114.291 114.554 -0.214 0.000 2.867 87 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 87 T C 1.905 176.523 174.700 -0.138 0.000 1.057 87 T CA 1.615 63.609 62.100 -0.177 0.000 1.136 87 T CB -0.113 68.668 68.868 -0.146 0.000 0.874 87 T HN 0.576 nan 8.240 nan 0.000 0.466 88 K N 1.223 121.547 120.400 -0.126 0.000 2.025 88 K HA -0.018 4.300 4.320 -0.003 0.000 0.207 88 K C 2.031 178.579 176.600 -0.085 0.000 1.049 88 K CA 1.060 57.296 56.287 -0.086 0.000 0.933 88 K CB 0.006 32.467 32.500 -0.064 0.000 0.714 88 K HN 0.164 nan 8.250 nan 0.000 0.438 89 R N -0.456 119.964 120.500 -0.133 0.000 2.328 89 R HA 0.065 4.403 4.340 -0.003 0.000 0.206 89 R C 0.741 176.999 176.300 -0.070 0.000 0.990 89 R CA 0.519 56.556 56.100 -0.107 0.000 1.085 89 R CB 0.108 30.309 30.300 -0.165 0.000 0.998 89 R HN 0.520 nan 8.270 nan 0.000 0.484 90 G N 1.485 110.249 108.800 -0.060 0.000 2.179 90 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.257 90 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.257 90 G C 0.135 175.096 174.900 0.101 0.000 1.010 90 G CA -0.077 45.039 45.100 0.026 0.000 0.736 90 G HN 0.323 nan 8.290 nan 0.000 0.513 91 I N 0.782 121.327 120.570 -0.040 0.000 2.312 91 I HA 0.310 4.478 4.170 -0.003 0.000 0.291 91 I C 0.341 176.465 176.117 0.011 0.000 1.031 91 I CA -1.080 60.203 61.300 -0.029 0.000 1.293 91 I CB 0.466 38.296 38.000 -0.283 0.000 1.403 91 I HN -0.021 nan 8.210 nan 0.000 0.484 92 Y N 5.642 125.831 120.300 -0.184 0.000 2.359 92 Y HA 0.274 4.822 4.550 -0.003 0.000 0.330 92 Y C 0.325 176.118 175.900 -0.178 0.000 1.143 92 Y CA -0.406 57.583 58.100 -0.186 0.000 1.318 92 Y CB 0.846 39.154 38.460 -0.253 0.000 1.234 92 Y HN 0.184 nan 8.280 nan 0.000 0.522 93 V N 3.833 123.728 119.914 -0.031 0.000 2.407 93 V HA 0.414 4.532 4.120 -0.003 0.000 0.291 93 V C -0.027 176.038 176.094 -0.048 0.000 1.018 93 V CA -0.822 61.457 62.300 -0.035 0.000 0.842 93 V CB 1.545 33.330 31.823 -0.062 0.000 0.996 93 V HN 0.914 nan 8.190 nan 0.000 0.426 94 T N 1.958 116.508 114.554 -0.006 0.000 2.937 94 T HA 0.774 5.122 4.350 -0.003 0.000 0.283 94 T C -0.426 174.302 174.700 0.046 0.000 1.012 94 T CA -0.711 61.396 62.100 0.012 0.000 0.997 94 T CB 2.348 71.233 68.868 0.029 0.000 1.136 94 T HN 0.701 nan 8.240 nan 0.000 0.551 95 N N -1.033 117.708 118.700 0.068 0.000 3.316 95 N HA 0.419 5.157 4.740 -0.003 0.000 0.300 95 N C -1.195 174.347 175.510 0.054 0.000 1.567 95 N CA -0.608 52.502 53.050 0.101 0.000 0.821 95 N CB 0.927 39.547 38.487 0.220 0.000 1.748 95 N HN 0.858 nan 8.380 nan 0.000 0.603 96 T N -2.735 111.831 114.554 0.020 0.000 3.466 96 T HA 0.468 4.816 4.350 -0.003 0.000 0.297 96 T C -2.839 171.845 174.700 -0.026 0.000 1.640 96 T CA -1.201 60.885 62.100 -0.024 0.000 1.631 96 T CB 0.537 69.340 68.868 -0.109 0.000 0.928 96 T HN 0.428 nan 8.240 nan 0.000 0.688 97 P HA 0.349 nan 4.420 nan 0.000 0.276 97 P C -0.044 177.254 177.300 -0.003 0.000 1.252 97 P CA 0.189 63.292 63.100 0.004 0.000 0.802 97 P CB 0.995 32.713 31.700 0.030 0.000 1.035 98 D N -1.401 118.995 120.400 -0.007 0.000 3.177 98 D HA -0.194 4.444 4.640 -0.003 0.000 0.179 98 D C 1.467 177.762 176.300 -0.009 0.000 1.613 98 D CA 2.122 56.119 54.000 -0.005 0.000 2.105 98 D CB -1.774 39.027 40.800 0.003 0.000 1.351 98 D HN 0.360 nan 8.370 nan 0.000 0.417 99 V N -0.042 119.864 119.914 -0.013 0.000 2.626 99 V HA -0.109 4.009 4.120 -0.003 0.000 0.252 99 V C 2.223 178.304 176.094 -0.022 0.000 1.067 99 V CA 2.153 64.445 62.300 -0.013 0.000 1.081 99 V CB -0.806 31.008 31.823 -0.015 0.000 0.686 99 V HN 0.331 nan 8.190 nan 0.000 0.468 100 L N -2.272 118.928 121.223 -0.038 0.000 2.693 100 L HA 0.445 4.783 4.340 -0.003 0.000 0.235 100 L C 1.801 178.655 176.870 -0.027 0.000 1.127 100 L CA 0.684 55.498 54.840 -0.043 0.000 0.914 100 L CB -1.550 40.463 42.059 -0.077 0.000 1.193 100 L HN 0.003 nan 8.230 nan 0.000 0.502 101 T N 0.350 114.892 114.554 -0.019 0.000 2.622 101 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 101 T C 1.415 176.111 174.700 -0.006 0.000 1.047 101 T CA 2.250 64.343 62.100 -0.013 0.000 1.159 101 T CB -0.235 68.626 68.868 -0.010 0.000 0.863 101 T HN 0.451 nan 8.240 nan 0.000 0.422 102 D N 0.999 121.397 120.400 -0.004 0.000 2.178 102 D HA -0.029 4.609 4.640 -0.003 0.000 0.201 102 D C 2.289 178.592 176.300 0.005 0.000 0.980 102 D CA 1.140 55.141 54.000 0.001 0.000 0.842 102 D CB -0.263 40.538 40.800 0.001 0.000 0.948 102 D HN 0.412 nan 8.370 nan 0.000 0.472 103 A N 0.519 123.340 122.820 0.001 0.000 1.898 103 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 103 A C 2.373 179.958 177.584 0.002 0.000 1.181 103 A CA 1.798 53.834 52.037 -0.001 0.000 0.620 103 A CB -0.708 18.284 19.000 -0.013 0.000 0.819 103 A HN 0.189 nan 8.150 nan 0.000 0.442 104 T N 0.276 114.830 114.554 -0.001 0.000 2.821 104 T HA 0.068 4.416 4.350 -0.003 0.000 0.267 104 T C 2.181 176.889 174.700 0.014 0.000 1.046 104 T CA 1.337 63.438 62.100 0.002 0.000 1.139 104 T CB -0.352 68.513 68.868 -0.006 0.000 0.871 104 T HN 0.551 nan 8.240 nan 0.000 0.454 105 A N 1.986 124.820 122.820 0.024 0.000 1.898 105 A HA -0.105 4.214 4.320 -0.003 0.000 0.216 105 A C 2.093 179.732 177.584 0.092 0.000 1.181 105 A CA 1.483 53.555 52.037 0.059 0.000 0.620 105 A CB -0.615 18.413 19.000 0.048 0.000 0.819 105 A HN 0.299 nan 8.150 nan 0.000 0.442 106 D N -0.304 120.129 120.400 0.054 0.000 2.104 106 D HA -0.162 4.476 4.640 -0.003 0.000 0.194 106 D C 1.828 178.171 176.300 0.072 0.000 0.994 106 D CA 1.444 55.479 54.000 0.059 0.000 0.830 106 D CB -0.424 40.394 40.800 0.031 0.000 0.959 106 D HN 0.361 nan 8.370 nan 0.000 0.452 107 L N 0.435 121.681 121.223 0.038 0.000 2.093 107 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 107 L C 2.076 178.950 176.870 0.005 0.000 1.085 107 L CA 1.608 56.459 54.840 0.019 0.000 0.755 107 L CB -0.484 41.578 42.059 0.004 0.000 0.904 107 L HN -0.018 nan 8.230 nan 0.000 0.435 108 A N -0.895 121.931 122.820 0.009 0.000 1.908 108 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 108 A C 2.151 179.673 177.584 -0.103 0.000 1.181 108 A CA 2.011 54.018 52.037 -0.049 0.000 0.627 108 A CB -1.122 17.858 19.000 -0.034 0.000 0.818 108 A HN 0.470 nan 8.150 nan 0.000 0.445 109 F N 0.037 119.917 119.950 -0.116 0.000 2.259 109 F HA -0.001 4.523 4.527 -0.003 0.000 0.298 109 F C 2.667 178.372 175.800 -0.159 0.000 1.088 109 F CA 0.822 58.717 58.000 -0.175 0.000 1.358 109 F CB -0.182 38.718 39.000 -0.166 0.000 1.040 109 F HN 0.267 nan 8.300 nan 0.000 0.505 110 A N 0.031 122.883 122.820 0.053 0.000 1.902 110 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 110 A C 2.240 179.791 177.584 -0.056 0.000 1.181 110 A CA 1.476 53.519 52.037 0.010 0.000 0.623 110 A CB -0.995 18.016 19.000 0.018 0.000 0.818 110 A HN 0.385 nan 8.150 nan 0.000 0.443 111 L N -0.995 120.177 121.223 -0.085 0.000 2.056 111 L HA -0.149 4.189 4.340 -0.003 0.000 0.207 111 L C 2.630 179.407 176.870 -0.155 0.000 1.078 111 L CA 1.348 56.126 54.840 -0.104 0.000 0.749 111 L CB -0.539 41.457 42.059 -0.105 0.000 0.901 111 L HN 0.518 nan 8.230 nan 0.000 0.433 112 L N -0.146 120.918 121.223 -0.264 0.000 1.990 112 L HA -0.277 4.061 4.340 -0.003 0.000 0.213 112 L C 2.505 179.183 176.870 -0.320 0.000 1.072 112 L CA 1.621 56.233 54.840 -0.380 0.000 0.755 112 L CB -0.107 41.488 42.059 -0.773 0.000 0.889 112 L HN 0.177 nan 8.230 nan 0.000 0.432 113 L N -0.647 120.406 121.223 -0.284 0.000 2.093 113 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 113 L C 2.792 179.604 176.870 -0.097 0.000 1.085 113 L CA 0.996 55.730 54.840 -0.178 0.000 0.755 113 L CB -0.741 41.258 42.059 -0.100 0.000 0.904 113 L HN 0.347 nan 8.230 nan 0.000 0.435 114 A N -0.330 122.442 122.820 -0.079 0.000 1.902 114 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 114 A C 2.370 179.917 177.584 -0.062 0.000 1.181 114 A CA 2.367 54.374 52.037 -0.051 0.000 0.623 114 A CB -0.881 18.097 19.000 -0.036 0.000 0.818 114 A HN 0.392 nan 8.150 nan 0.000 0.443 115 T N 0.277 114.789 114.554 -0.071 0.000 2.770 115 T HA 0.054 4.402 4.350 -0.003 0.000 0.263 115 T C 2.273 176.902 174.700 -0.119 0.000 1.039 115 T CA 1.462 63.523 62.100 -0.065 0.000 1.142 115 T CB -0.545 68.299 68.868 -0.040 0.000 0.868 115 T HN 0.585 nan 8.240 nan 0.000 0.435 116 A N 1.699 124.489 122.820 -0.050 0.000 1.948 116 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 116 A C 2.157 179.652 177.584 -0.149 0.000 1.177 116 A CA 1.277 53.335 52.037 0.035 0.000 0.636 116 A CB -0.211 18.866 19.000 0.128 0.000 0.815 116 A HN 0.216 nan 8.150 nan 0.000 0.449 117 R N -1.582 118.810 120.500 -0.179 0.000 2.472 117 R HA 0.127 4.465 4.340 -0.003 0.000 0.279 117 R C -0.583 175.662 176.300 -0.091 0.000 0.953 117 R CA 0.053 56.067 56.100 -0.144 0.000 1.088 117 R CB -0.211 30.081 30.300 -0.013 0.000 1.197 117 R HN 0.716 nan 8.270 nan 0.000 0.536 118 H N -0.371 118.726 119.070 0.045 0.000 2.826 118 H HA -0.101 4.453 4.556 -0.003 0.000 0.306 118 H C 1.416 176.728 175.328 -0.027 0.000 1.235 118 H CA 0.838 56.907 56.048 0.035 0.000 1.150 118 H CB -2.127 27.700 29.762 0.108 0.000 1.409 118 H HN 0.213 nan 8.280 nan 0.000 0.420 119 V N -2.158 117.772 119.914 0.027 0.000 2.453 119 V HA -0.161 3.957 4.120 -0.003 0.000 0.247 119 V C 2.067 178.152 176.094 -0.015 0.000 1.048 119 V CA 1.604 63.894 62.300 -0.017 0.000 1.049 119 V CB -0.598 31.213 31.823 -0.020 0.000 0.672 119 V HN 0.232 nan 8.190 nan 0.000 0.457 120 V N 0.808 120.729 119.914 0.013 0.000 2.295 120 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 120 V C 2.707 178.818 176.094 0.027 0.000 1.049 120 V CA 2.763 65.072 62.300 0.015 0.000 1.024 120 V CB -0.934 30.899 31.823 0.017 0.000 0.648 120 V HN 0.716 nan 8.190 nan 0.000 0.447 121 K N 0.344 120.779 120.400 0.058 0.000 2.057 121 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 121 K C 2.153 178.777 176.600 0.041 0.000 1.050 121 K CA 1.655 57.991 56.287 0.083 0.000 0.935 121 K CB -0.600 31.980 32.500 0.133 0.000 0.715 121 K HN 0.469 nan 8.250 nan 0.000 0.439 122 G N 1.106 109.827 108.800 -0.133 0.000 2.432 122 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 122 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 122 G C 1.295 176.087 174.900 -0.180 0.000 1.135 122 G CA 0.938 45.755 45.100 -0.471 0.000 0.767 122 G HN 0.470 nan 8.290 nan 0.000 0.550 123 D N 0.429 120.782 120.400 -0.078 0.000 2.097 123 D HA -0.088 4.550 4.640 -0.003 0.000 0.197 123 D C 2.413 178.738 176.300 0.042 0.000 0.984 123 D CA 0.584 54.573 54.000 -0.019 0.000 0.826 123 D CB -0.098 40.697 40.800 -0.008 0.000 0.973 123 D HN 0.252 nan 8.370 nan 0.000 0.460 124 R N -0.768 119.771 120.500 0.065 0.000 2.091 124 R HA -0.183 4.155 4.340 -0.003 0.000 0.238 124 R C 2.441 178.836 176.300 0.159 0.000 1.136 124 R CA 1.238 57.396 56.100 0.096 0.000 0.959 124 R CB -0.546 29.811 30.300 0.095 0.000 0.856 124 R HN 0.167 nan 8.270 nan 0.000 0.437 125 F N 0.454 120.411 119.950 0.012 0.000 2.126 125 F HA -0.224 4.301 4.527 -0.004 0.000 0.299 125 F C 1.882 177.751 175.800 0.115 0.000 1.096 125 F CA 1.482 59.517 58.000 0.058 0.000 1.255 125 F CB -0.300 38.727 39.000 0.045 0.000 0.997 125 F HN -0.183 nan 8.300 nan 0.000 0.479 126 V N 0.336 120.323 119.914 0.121 0.000 2.273 126 V HA -0.195 3.923 4.120 -0.003 0.000 0.242 126 V C 2.532 178.692 176.094 0.111 0.000 1.035 126 V CA 1.989 64.375 62.300 0.144 0.000 1.013 126 V CB -0.734 31.168 31.823 0.132 0.000 0.652 126 V HN 0.223 nan 8.190 nan 0.000 0.452 127 R N 0.866 121.415 120.500 0.082 0.000 2.127 127 R HA -0.173 4.165 4.340 -0.003 0.000 0.238 127 R C 2.359 178.687 176.300 0.046 0.000 1.134 127 R CA 1.838 57.975 56.100 0.062 0.000 0.975 127 R CB -0.262 30.069 30.300 0.051 0.000 0.865 127 R HN 0.675 nan 8.270 nan 0.000 0.447 128 S N -1.696 114.029 115.700 0.043 0.000 2.522 128 S HA 0.099 4.567 4.470 -0.003 0.000 0.227 128 S C 1.388 175.992 174.600 0.007 0.000 0.986 128 S CA 0.599 58.816 58.200 0.030 0.000 0.929 128 S CB 0.531 63.757 63.200 0.044 0.000 0.769 128 S HN 0.590 nan 8.310 nan 0.000 0.529 129 G N 0.951 109.748 108.800 -0.005 0.000 2.195 129 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.246 129 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.246 129 G C 0.628 175.482 174.900 -0.078 0.000 0.984 129 G CA 0.550 45.634 45.100 -0.026 0.000 0.633 129 G HN 0.483 nan 8.290 nan 0.000 0.525 130 E N -0.343 119.784 120.200 -0.122 0.000 2.118 130 E HA -0.098 4.250 4.350 -0.003 0.000 0.195 130 E C 1.859 178.224 176.600 -0.391 0.000 0.992 130 E CA 2.077 58.361 56.400 -0.193 0.000 0.804 130 E CB -0.341 29.281 29.700 -0.129 0.000 0.741 130 E HN 0.700 nan 8.360 nan 0.000 0.458 131 W N 1.443 122.176 121.300 -0.944 0.000 2.358 131 W HA -0.151 4.507 4.660 -0.003 0.000 0.303 131 W C 2.081 178.469 176.519 -0.219 0.000 1.208 131 W CA 1.906 58.734 57.345 -0.861 0.000 1.274 131 W CB -0.650 28.442 29.460 -0.614 0.000 1.138 131 W HN -0.012 nan 8.180 nan 0.000 0.515 132 K N 1.180 121.461 120.400 -0.198 0.000 2.025 132 K HA -0.198 4.120 4.320 -0.003 0.000 0.207 132 K C 2.212 178.734 176.600 -0.131 0.000 1.049 132 K CA 2.254 58.389 56.287 -0.253 0.000 0.933 132 K CB -0.778 31.617 32.500 -0.175 0.000 0.714 132 K HN 0.105 nan 8.250 nan 0.000 0.438 133 K N 0.275 120.629 120.400 -0.076 0.000 2.020 133 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 133 K C 2.091 178.704 176.600 0.022 0.000 1.050 133 K CA 1.497 57.770 56.287 -0.024 0.000 0.929 133 K CB -0.129 32.362 32.500 -0.014 0.000 0.714 133 K HN 0.041 nan 8.250 nan 0.000 0.443 134 R N -0.616 119.929 120.500 0.075 0.000 2.249 134 R HA -0.108 4.230 4.340 -0.003 0.000 0.230 134 R C 1.418 177.818 176.300 0.168 0.000 1.121 134 R CA 1.117 57.332 56.100 0.191 0.000 0.997 134 R CB -0.429 30.118 30.300 0.411 0.000 0.867 134 R HN 0.706 nan 8.270 nan 0.000 0.465 135 G N 0.161 109.003 108.800 0.070 0.000 2.196 135 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.268 135 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.268 135 G C 0.166 175.100 174.900 0.058 0.000 0.975 135 G CA 0.525 45.642 45.100 0.028 0.000 0.648 135 G HN 0.214 nan 8.290 nan 0.000 0.538 136 V N 0.429 120.442 119.914 0.166 0.000 2.394 136 V HA 0.704 4.822 4.120 -0.003 0.000 0.282 136 V C 1.221 177.438 176.094 0.205 0.000 1.031 136 V CA 0.235 62.619 62.300 0.139 0.000 0.881 136 V CB 1.138 33.000 31.823 0.066 0.000 0.982 136 V HN 0.595 nan 8.190 nan 0.000 0.451 137 A N 4.315 127.227 122.820 0.152 0.000 1.844 137 A HA 0.162 4.480 4.320 -0.003 0.000 0.212 137 A C 0.411 178.331 177.584 0.561 0.000 1.221 137 A CA 0.571 52.794 52.037 0.310 0.000 0.607 137 A CB -0.011 19.096 19.000 0.180 0.000 0.878 137 A HN 0.786 nan 8.150 nan 0.000 0.451 138 W N -1.031 120.330 121.300 0.103 0.000 2.998 138 W HA 0.620 5.279 4.660 -0.001 0.000 0.335 138 W C -1.186 175.250 176.519 -0.138 0.000 1.110 138 W CA -0.448 56.930 57.345 0.055 0.000 1.230 138 W CB 1.211 30.712 29.460 0.069 0.000 1.405 138 W HN 0.406 nan 8.180 nan 0.000 0.493 139 H N 5.927 124.517 119.070 -0.801 0.000 2.759 139 H HA 0.374 4.928 4.556 -0.003 0.000 0.354 139 H C -1.957 172.788 175.328 -0.972 0.000 1.074 139 H CA -1.874 53.674 56.048 -0.833 0.000 1.226 139 H CB 3.067 31.994 29.762 -1.392 0.000 1.648 139 H HN 0.117 nan 8.280 nan 0.000 0.529 140 P HA -0.178 nan 4.420 nan 0.000 0.217 140 P C 0.001 177.200 177.300 -0.168 0.000 1.148 140 P CA 1.600 64.421 63.100 -0.465 0.000 0.834 140 P CB 0.249 31.831 31.700 -0.197 0.000 0.783 141 K N -3.082 117.407 120.400 0.150 0.000 2.455 141 K HA 0.084 4.402 4.320 -0.003 0.000 0.206 141 K C -0.440 176.286 176.600 0.210 0.000 1.027 141 K CA -0.395 55.998 56.287 0.178 0.000 1.113 141 K CB 0.206 32.825 32.500 0.198 0.000 0.850 141 K HN 0.095 nan 8.250 nan 0.000 0.503 142 W N 0.699 121.916 121.300 -0.139 0.000 2.315 142 W HA 0.212 4.871 4.660 -0.002 0.000 0.316 142 W C 0.338 176.771 176.519 -0.143 0.000 1.211 142 W CA -1.193 55.994 57.345 -0.263 0.000 1.201 142 W CB -0.093 29.272 29.460 -0.157 0.000 1.184 142 W HN 0.108 nan 8.180 nan 0.000 0.544 143 F N 1.114 120.945 119.950 -0.198 0.000 3.100 143 F HA -0.278 4.247 4.527 -0.004 0.000 0.283 143 F C 0.652 176.417 175.800 -0.058 0.000 0.900 143 F CA -0.152 57.701 58.000 -0.245 0.000 1.010 143 F CB -1.911 36.972 39.000 -0.195 0.000 1.029 143 F HN -0.028 nan 8.300 nan 0.000 0.637 144 L N 0.657 121.890 121.223 0.018 0.000 2.559 144 L HA 0.344 4.682 4.340 -0.003 0.000 0.274 144 L C 1.136 178.058 176.870 0.088 0.000 1.205 144 L CA 0.801 55.657 54.840 0.028 0.000 0.907 144 L CB -0.161 41.867 42.059 -0.052 0.000 1.153 144 L HN 0.290 nan 8.230 nan 0.000 0.490 145 G N 2.776 111.606 108.800 0.051 0.000 3.013 145 G HA2 0.476 4.435 3.960 -0.003 0.000 0.278 145 G HA3 0.476 4.435 3.960 -0.003 0.000 0.278 145 G C -1.485 173.292 174.900 -0.205 0.000 1.353 145 G CA -0.470 44.597 45.100 -0.054 0.000 1.043 145 G HN 0.309 nan 8.290 nan 0.000 0.523 146 Y N 0.458 120.791 120.300 0.055 0.000 2.310 146 Y HA 0.262 4.811 4.550 -0.003 0.000 0.326 146 Y C 0.807 176.798 175.900 0.151 0.000 1.151 146 Y CA -0.456 57.703 58.100 0.098 0.000 1.195 146 Y CB 1.028 39.545 38.460 0.095 0.000 1.210 146 Y HN 0.284 nan 8.280 nan 0.000 0.483 147 D N 1.275 121.868 120.400 0.322 0.000 2.372 147 D HA 0.093 4.731 4.640 -0.003 0.000 0.243 147 D C 0.316 176.829 176.300 0.356 0.000 1.121 147 D CA 0.323 54.492 54.000 0.281 0.000 0.898 147 D CB 2.090 43.035 40.800 0.242 0.000 1.202 147 D HN 0.365 nan 8.370 nan 0.000 0.428 148 V N 1.308 121.391 119.914 0.281 0.000 2.996 148 V HA -0.048 4.070 4.120 -0.003 0.000 0.235 148 V C 0.412 176.688 176.094 0.303 0.000 1.205 148 V CA -0.037 62.368 62.300 0.174 0.000 1.225 148 V CB -0.218 31.547 31.823 -0.098 0.000 0.995 148 V HN 0.500 nan 8.190 nan 0.000 0.484 149 Y N 1.918 122.386 120.300 0.281 0.000 2.717 149 Y HA 0.366 4.914 4.550 -0.003 0.000 0.330 149 Y C 1.347 177.363 175.900 0.192 0.000 1.217 149 Y CA 1.426 59.689 58.100 0.271 0.000 1.506 149 Y CB 0.555 39.135 38.460 0.201 0.000 1.268 149 Y HN 0.372 nan 8.280 nan 0.000 0.561 150 G N 3.312 112.077 108.800 -0.058 0.000 2.234 150 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.260 150 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.260 150 G C 0.420 175.371 174.900 0.086 0.000 0.987 150 G CA 0.233 45.345 45.100 0.020 0.000 0.625 150 G HN 0.476 nan 8.290 nan 0.000 0.532 151 K N 0.626 121.115 120.400 0.148 0.000 2.118 151 K HA 0.558 4.876 4.320 -0.003 0.000 0.240 151 K C 0.360 177.045 176.600 0.141 0.000 1.035 151 K CA -0.022 56.369 56.287 0.174 0.000 0.899 151 K CB 0.064 32.756 32.500 0.320 0.000 1.085 151 K HN 0.114 nan 8.250 nan 0.000 0.498 152 T N 1.415 116.040 114.554 0.119 0.000 2.744 152 T HA 0.432 4.780 4.350 -0.003 0.000 0.291 152 T C 0.043 174.816 174.700 0.122 0.000 0.957 152 T CA -0.455 61.695 62.100 0.084 0.000 1.002 152 T CB 0.376 69.260 68.868 0.026 0.000 0.919 152 T HN 0.359 nan 8.240 nan 0.000 0.468 153 I N 2.537 123.177 120.570 0.117 0.000 2.404 153 I HA 0.685 4.853 4.170 -0.003 0.000 0.293 153 I C 0.069 176.226 176.117 0.067 0.000 0.992 153 I CA -0.654 60.717 61.300 0.118 0.000 1.149 153 I CB 1.113 39.168 38.000 0.092 0.000 1.315 153 I HN 0.716 nan 8.210 nan 0.000 0.446 154 G N 8.357 117.181 108.800 0.039 0.000 2.533 154 G HA2 0.499 4.457 3.960 -0.003 0.000 0.310 154 G HA3 0.499 4.457 3.960 -0.003 0.000 0.310 154 G C -0.771 174.149 174.900 0.032 0.000 1.266 154 G CA -0.387 44.727 45.100 0.023 0.000 0.967 154 G HN 0.366 nan 8.290 nan 0.000 0.493 155 I N 3.256 123.870 120.570 0.074 0.000 2.352 155 I HA 0.276 4.444 4.170 -0.003 0.000 0.290 155 I C 0.357 176.533 176.117 0.099 0.000 1.036 155 I CA -1.533 59.811 61.300 0.073 0.000 1.336 155 I CB 1.055 39.105 38.000 0.083 0.000 1.407 155 I HN 0.334 nan 8.210 nan 0.000 0.497 156 I N 5.641 126.251 120.570 0.066 0.000 2.307 156 I HA 0.467 4.636 4.170 -0.003 0.000 0.287 156 I C 0.495 176.650 176.117 0.064 0.000 1.054 156 I CA -0.206 61.154 61.300 0.100 0.000 1.218 156 I CB 0.902 38.953 38.000 0.085 0.000 1.398 156 I HN 0.827 nan 8.210 nan 0.000 0.475 157 G N 5.550 114.389 108.800 0.064 0.000 2.740 157 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.267 157 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.267 157 G C -0.703 174.212 174.900 0.025 0.000 0.971 157 G CA -0.918 44.198 45.100 0.027 0.000 1.288 157 G HN 0.503 nan 8.290 nan 0.000 0.615 158 L N 2.581 123.827 121.223 0.038 0.000 2.873 158 L HA 0.586 4.924 4.340 -0.003 0.000 0.236 158 L C 1.301 178.130 176.870 -0.067 0.000 1.375 158 L CA 0.925 55.731 54.840 -0.056 0.000 1.239 158 L CB -0.453 41.452 42.059 -0.257 0.000 1.603 158 L HN 0.613 nan 8.230 nan 0.000 0.430 159 G N -0.347 108.432 108.800 -0.034 0.000 2.829 159 G HA2 0.152 4.110 3.960 -0.003 0.000 0.173 159 G HA3 0.152 4.110 3.960 -0.003 0.000 0.173 159 G C 0.901 175.782 174.900 -0.032 0.000 1.476 159 G CA -0.381 44.702 45.100 -0.029 0.000 1.072 159 G HN 0.350 nan 8.290 nan 0.000 0.577 160 R N -1.026 119.461 120.500 -0.022 0.000 2.073 160 R HA -0.055 4.284 4.340 -0.003 0.000 0.234 160 R C 2.484 178.773 176.300 -0.019 0.000 1.134 160 R CA 1.177 57.266 56.100 -0.019 0.000 0.952 160 R CB -0.321 29.972 30.300 -0.012 0.000 0.850 160 R HN 0.331 nan 8.270 nan 0.000 0.433 161 I N -0.321 120.238 120.570 -0.019 0.000 2.277 161 I HA -0.060 4.108 4.170 -0.003 0.000 0.243 161 I C 2.493 178.606 176.117 -0.008 0.000 1.094 161 I CA 1.353 62.645 61.300 -0.013 0.000 1.393 161 I CB -1.757 36.232 38.000 -0.018 0.000 1.078 161 I HN 0.254 nan 8.210 nan 0.000 0.417 162 G N 0.636 109.427 108.800 -0.015 0.000 2.476 162 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.218 162 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.218 162 G C 1.597 176.485 174.900 -0.020 0.000 1.164 162 G CA 0.622 45.715 45.100 -0.012 0.000 0.768 162 G HN 0.440 nan 8.290 nan 0.000 0.560 163 Q N 0.099 119.874 119.800 -0.042 0.000 2.124 163 Q HA 0.042 4.381 4.340 -0.003 0.000 0.202 163 Q C 3.017 179.003 176.000 -0.023 0.000 0.977 163 Q CA 1.168 56.940 55.803 -0.051 0.000 0.850 163 Q CB -0.254 28.447 28.738 -0.062 0.000 0.901 163 Q HN 0.495 nan 8.270 nan 0.000 0.429 164 A N 0.922 123.735 122.820 -0.011 0.000 1.902 164 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 164 A C 2.024 179.619 177.584 0.018 0.000 1.181 164 A CA 1.118 53.153 52.037 -0.003 0.000 0.623 164 A CB -0.615 18.384 19.000 -0.000 0.000 0.818 164 A HN 0.313 nan 8.150 nan 0.000 0.443 165 I N -0.293 120.309 120.570 0.054 0.000 2.286 165 I HA -0.281 3.887 4.170 -0.003 0.000 0.248 165 I C 2.928 179.139 176.117 0.157 0.000 1.115 165 I CA 1.054 62.441 61.300 0.146 0.000 1.392 165 I CB -0.370 37.712 38.000 0.137 0.000 1.065 165 I HN 0.373 nan 8.210 nan 0.000 0.418 166 A N 0.787 123.652 122.820 0.076 0.000 1.930 166 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 166 A C 2.305 179.906 177.584 0.029 0.000 1.175 166 A CA 1.422 53.495 52.037 0.061 0.000 0.627 166 A CB -0.399 18.606 19.000 0.008 0.000 0.815 166 A HN 0.290 nan 8.150 nan 0.000 0.443 167 K N -0.594 119.804 120.400 -0.003 0.000 2.103 167 K HA -0.155 4.163 4.320 -0.003 0.000 0.207 167 K C 2.251 178.817 176.600 -0.057 0.000 1.048 167 K CA 1.669 57.940 56.287 -0.027 0.000 0.930 167 K CB -0.146 32.334 32.500 -0.033 0.000 0.716 167 K HN 0.405 nan 8.250 nan 0.000 0.444 168 R N -0.031 120.402 120.500 -0.112 0.000 2.093 168 R HA 0.008 4.346 4.340 -0.003 0.000 0.224 168 R C 2.281 178.453 176.300 -0.214 0.000 1.101 168 R CA 1.002 56.929 56.100 -0.288 0.000 0.979 168 R CB -0.206 29.685 30.300 -0.681 0.000 0.877 168 R HN 0.148 nan 8.270 nan 0.000 0.441 169 A N 1.479 124.287 122.820 -0.020 0.000 1.978 169 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 169 A C 2.015 179.683 177.584 0.140 0.000 1.170 169 A CA 1.530 53.706 52.037 0.231 0.000 0.636 169 A CB -0.378 18.781 19.000 0.266 0.000 0.810 169 A HN 0.238 nan 8.150 nan 0.000 0.448 170 K N -0.530 119.898 120.400 0.046 0.000 2.103 170 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 170 K C 1.881 178.460 176.600 -0.034 0.000 1.048 170 K CA 1.373 57.659 56.287 -0.001 0.000 0.930 170 K CB -0.512 31.980 32.500 -0.013 0.000 0.716 170 K HN 0.400 nan 8.250 nan 0.000 0.444 171 G N -0.450 108.328 108.800 -0.036 0.000 2.509 171 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.218 171 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.218 171 G C 0.779 175.535 174.900 -0.240 0.000 1.124 171 G CA 0.299 45.322 45.100 -0.128 0.000 0.776 171 G HN 0.269 nan 8.290 nan 0.000 0.547 172 F N -0.239 119.653 119.950 -0.097 0.000 2.641 172 F HA 0.283 4.808 4.527 -0.003 0.000 0.302 172 F C 1.126 176.533 175.800 -0.653 0.000 1.098 172 F CA -0.770 57.152 58.000 -0.130 0.000 1.318 172 F CB -0.094 38.938 39.000 0.053 0.000 1.035 172 F HN 0.107 nan 8.300 nan 0.000 0.551 173 N N 1.267 119.711 118.700 -0.428 0.000 2.716 173 N HA -0.255 4.483 4.740 -0.003 0.000 0.250 173 N C -0.310 175.041 175.510 -0.266 0.000 1.033 173 N CA 0.460 53.248 53.050 -0.437 0.000 0.727 173 N CB -0.846 37.163 38.487 -0.796 0.000 0.950 173 N HN 0.290 nan 8.380 nan 0.000 0.541 174 M N -0.082 119.466 119.600 -0.086 0.000 2.227 174 M HA 0.185 4.663 4.480 -0.003 0.000 0.316 174 M C 1.032 177.342 176.300 0.017 0.000 1.144 174 M CA -0.414 54.889 55.300 0.005 0.000 1.121 174 M CB 0.986 33.640 32.600 0.090 0.000 1.440 174 M HN 0.157 nan 8.290 nan 0.000 0.473 175 R N 2.017 122.540 120.500 0.038 0.000 2.221 175 R HA 0.471 4.809 4.340 -0.003 0.000 0.327 175 R C -1.451 174.885 176.300 0.060 0.000 1.033 175 R CA -0.280 55.844 56.100 0.041 0.000 0.887 175 R CB 0.308 30.630 30.300 0.037 0.000 1.057 175 R HN 0.679 nan 8.270 nan 0.000 0.455 176 I N 6.982 127.593 120.570 0.068 0.000 2.307 176 I HA 0.222 4.390 4.170 -0.003 0.000 0.289 176 I C -0.168 176.022 176.117 0.122 0.000 1.021 176 I CA -0.512 60.843 61.300 0.092 0.000 1.224 176 I CB 1.035 39.088 38.000 0.089 0.000 1.376 176 I HN 0.422 nan 8.210 nan 0.000 0.470 177 L N 7.270 128.556 121.223 0.105 0.000 2.344 177 L HA 0.599 4.937 4.340 -0.003 0.000 0.272 177 L C -0.843 176.116 176.870 0.149 0.000 1.035 177 L CA -1.022 53.868 54.840 0.083 0.000 0.807 177 L CB 1.625 43.684 42.059 -0.000 0.000 1.237 177 L HN 0.536 nan 8.230 nan 0.000 0.442 178 Y N 1.072 121.334 120.300 -0.064 0.000 2.519 178 Y HA 0.540 5.088 4.550 -0.003 0.000 0.336 178 Y C -1.847 173.932 175.900 -0.202 0.000 1.089 178 Y CA -1.317 56.738 58.100 -0.075 0.000 1.025 178 Y CB 1.115 39.560 38.460 -0.024 0.000 1.318 178 Y HN 0.439 nan 8.280 nan 0.000 0.452 179 Y N 2.876 123.006 120.300 -0.284 0.000 2.393 179 Y HA 0.786 5.334 4.550 -0.003 0.000 0.341 179 Y C -0.761 175.097 175.900 -0.069 0.000 0.988 179 Y CA -0.582 57.213 58.100 -0.508 0.000 1.078 179 Y CB 2.016 40.262 38.460 -0.357 0.000 1.203 179 Y HN 0.990 nan 8.280 nan 0.000 0.453 180 S N 4.380 119.698 115.700 -0.636 0.000 2.611 180 S HA 0.409 4.877 4.470 -0.003 0.000 0.268 180 S C 0.236 174.699 174.600 -0.228 0.000 1.156 180 S CA -0.831 57.215 58.200 -0.257 0.000 0.817 180 S CB 1.226 64.542 63.200 0.193 0.000 1.122 180 S HN 0.844 nan 8.310 nan 0.000 0.466 181 R N 0.275 120.700 120.500 -0.126 0.000 2.120 181 R HA 0.012 4.350 4.340 -0.003 0.000 0.234 181 R C 0.876 177.175 176.300 -0.002 0.000 1.123 181 R CA 1.711 57.775 56.100 -0.059 0.000 0.975 181 R CB -0.519 29.766 30.300 -0.026 0.000 0.866 181 R HN 0.821 nan 8.270 nan 0.000 0.446 182 T N -2.094 112.486 114.554 0.043 0.000 2.838 182 T HA 0.523 4.872 4.350 -0.003 0.000 0.292 182 T C -0.685 174.070 174.700 0.091 0.000 1.113 182 T CA -1.071 61.035 62.100 0.011 0.000 1.008 182 T CB 2.454 71.324 68.868 0.003 0.000 1.259 182 T HN -0.041 nan 8.240 nan 0.000 0.520 183 R N 0.597 121.105 120.500 0.013 0.000 2.393 183 R HA 0.504 4.842 4.340 -0.003 0.000 0.315 183 R C -0.841 175.497 176.300 0.063 0.000 0.952 183 R CA -0.793 55.371 56.100 0.106 0.000 0.842 183 R CB 1.768 32.047 30.300 -0.036 0.000 1.163 183 R HN 0.514 nan 8.270 nan 0.000 0.450 184 K N 2.179 122.625 120.400 0.077 0.000 2.347 184 K HA 0.069 4.387 4.320 -0.003 0.000 0.262 184 K C 0.276 176.893 176.600 0.028 0.000 1.052 184 K CA -0.333 55.970 56.287 0.026 0.000 0.946 184 K CB 1.516 34.016 32.500 0.000 0.000 1.220 184 K HN 0.408 nan 8.250 nan 0.000 0.450 185 E N 2.140 122.356 120.200 0.028 0.000 2.118 185 E HA -0.216 4.132 4.350 -0.003 0.000 0.195 185 E C 0.887 177.497 176.600 0.017 0.000 0.992 185 E CA 1.628 58.047 56.400 0.031 0.000 0.804 185 E CB 0.219 29.933 29.700 0.022 0.000 0.741 185 E HN 0.532 nan 8.360 nan 0.000 0.458 186 E N -0.881 119.322 120.200 0.005 0.000 2.153 186 E HA -0.148 4.201 4.350 -0.003 0.000 0.194 186 E C 1.938 178.532 176.600 -0.011 0.000 0.988 186 E CA 1.097 57.496 56.400 -0.001 0.000 0.811 186 E CB 0.147 29.845 29.700 -0.004 0.000 0.746 186 E HN 0.135 nan 8.360 nan 0.000 0.466 187 V N 0.948 120.849 119.914 -0.023 0.000 2.283 187 V HA -0.214 3.904 4.120 -0.003 0.000 0.243 187 V C 2.026 178.088 176.094 -0.052 0.000 1.039 187 V CA 1.640 63.909 62.300 -0.052 0.000 1.016 187 V CB -0.403 31.366 31.823 -0.089 0.000 0.650 187 V HN 0.208 nan 8.190 nan 0.000 0.449 188 E N -0.195 119.990 120.200 -0.026 0.000 2.171 188 E HA -0.287 4.061 4.350 -0.003 0.000 0.197 188 E C 2.446 179.063 176.600 0.028 0.000 0.997 188 E CA 1.436 57.850 56.400 0.024 0.000 0.810 188 E CB -0.141 29.631 29.700 0.120 0.000 0.738 188 E HN 0.396 nan 8.360 nan 0.000 0.467 189 R N 0.822 121.333 120.500 0.018 0.000 2.062 189 R HA -0.144 4.194 4.340 -0.003 0.000 0.229 189 R C 2.239 178.543 176.300 0.006 0.000 1.128 189 R CA 1.482 57.591 56.100 0.016 0.000 0.960 189 R CB -0.062 30.245 30.300 0.013 0.000 0.855 189 R HN 0.135 nan 8.270 nan 0.000 0.432 190 E N 0.368 120.565 120.200 -0.005 0.000 2.072 190 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 190 E C 1.787 178.380 176.600 -0.011 0.000 0.985 190 E CA 1.127 57.521 56.400 -0.009 0.000 0.801 190 E CB 0.069 29.759 29.700 -0.016 0.000 0.750 190 E HN 0.397 nan 8.360 nan 0.000 0.452 191 L N 0.005 121.217 121.223 -0.017 0.000 2.477 191 L HA 0.124 4.462 4.340 -0.003 0.000 0.220 191 L C 0.752 177.625 176.870 0.005 0.000 1.106 191 L CA -0.065 54.766 54.840 -0.016 0.000 0.851 191 L CB -0.123 41.912 42.059 -0.041 0.000 0.994 191 L HN 0.126 nan 8.230 nan 0.000 0.462 192 N N 1.044 119.755 118.700 0.018 0.000 2.756 192 N HA -0.168 4.570 4.740 -0.003 0.000 0.248 192 N C -0.447 175.101 175.510 0.064 0.000 1.062 192 N CA 0.732 53.805 53.050 0.039 0.000 0.696 192 N CB -0.748 37.756 38.487 0.028 0.000 0.946 192 N HN 0.431 nan 8.380 nan 0.000 0.548 193 A N 0.601 123.470 122.820 0.082 0.000 2.317 193 A HA 0.602 4.920 4.320 -0.003 0.000 0.327 193 A C 0.038 177.813 177.584 0.318 0.000 1.178 193 A CA -0.522 51.612 52.037 0.161 0.000 0.817 193 A CB 0.914 19.928 19.000 0.023 0.000 1.189 193 A HN 0.421 nan 8.150 nan 0.000 0.489 194 E N 2.434 122.830 120.200 0.325 0.000 2.145 194 E HA 0.428 4.777 4.350 -0.003 0.000 0.270 194 E C -1.286 175.364 176.600 0.082 0.000 0.906 194 E CA -0.559 55.987 56.400 0.245 0.000 0.761 194 E CB 0.795 30.569 29.700 0.124 0.000 1.116 194 E HN 0.537 nan 8.360 nan 0.000 0.408 195 F N 4.368 124.197 119.950 -0.202 0.000 2.518 195 F HA 0.232 4.757 4.527 -0.003 0.000 0.359 195 F C -0.356 175.286 175.800 -0.263 0.000 1.118 195 F CA 0.481 58.116 58.000 -0.608 0.000 1.287 195 F CB 0.495 39.230 39.000 -0.442 0.000 1.132 195 F HN 0.275 nan 8.300 nan 0.000 0.587 196 K N 5.797 125.731 120.400 -0.778 0.000 2.543 196 K HA 0.318 4.636 4.320 -0.003 0.000 0.255 196 K C -2.806 173.535 176.600 -0.433 0.000 0.934 196 K CA -1.873 54.211 56.287 -0.339 0.000 0.810 196 K CB 1.939 34.294 32.500 -0.242 0.000 1.315 196 K HN 0.252 nan 8.250 nan 0.000 0.433 197 P HA 0.011 nan 4.420 nan 0.000 0.268 197 P C 1.043 178.104 177.300 -0.399 0.000 1.208 197 P CA -0.473 62.559 63.100 -0.114 0.000 0.777 197 P CB 0.566 32.256 31.700 -0.016 0.000 0.875 198 L N 3.167 123.890 121.223 -0.833 0.000 2.051 198 L HA -0.253 4.085 4.340 -0.003 0.000 0.214 198 L C 1.807 178.431 176.870 -0.409 0.000 1.076 198 L CA 2.020 56.344 54.840 -0.860 0.000 0.758 198 L CB -1.127 40.286 42.059 -1.077 0.000 0.890 198 L HN 0.418 nan 8.230 nan 0.000 0.433 199 E N -1.005 119.019 120.200 -0.295 0.000 2.110 199 E HA -0.207 4.141 4.350 -0.003 0.000 0.193 199 E C 1.744 178.248 176.600 -0.161 0.000 0.988 199 E CA 1.235 57.520 56.400 -0.192 0.000 0.804 199 E CB -0.250 29.365 29.700 -0.142 0.000 0.745 199 E HN 0.601 nan 8.360 nan 0.000 0.458 200 D N 1.115 121.420 120.400 -0.158 0.000 2.123 200 D HA -0.110 4.528 4.640 -0.003 0.000 0.200 200 D C 2.124 178.344 176.300 -0.133 0.000 0.976 200 D CA 0.478 54.405 54.000 -0.123 0.000 0.831 200 D CB -0.225 40.516 40.800 -0.098 0.000 0.974 200 D HN 0.104 nan 8.370 nan 0.000 0.469 201 L N 0.615 121.734 121.223 -0.174 0.000 2.042 201 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 201 L C 2.250 179.040 176.870 -0.134 0.000 1.076 201 L CA 1.116 55.864 54.840 -0.155 0.000 0.749 201 L CB -0.153 41.796 42.059 -0.184 0.000 0.893 201 L HN -0.003 nan 8.230 nan 0.000 0.432 202 L N -0.780 120.352 121.223 -0.152 0.000 2.201 202 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 202 L C 2.775 179.572 176.870 -0.122 0.000 1.105 202 L CA 0.918 55.678 54.840 -0.134 0.000 0.775 202 L CB -0.447 41.528 42.059 -0.139 0.000 0.913 202 L HN 0.252 nan 8.230 nan 0.000 0.440 203 R N 0.067 120.497 120.500 -0.116 0.000 2.075 203 R HA -0.085 4.253 4.340 -0.003 0.000 0.226 203 R C 1.773 178.015 176.300 -0.095 0.000 1.114 203 R CA 1.048 57.087 56.100 -0.103 0.000 0.972 203 R CB -0.005 30.239 30.300 -0.093 0.000 0.869 203 R HN 0.420 nan 8.270 nan 0.000 0.437 204 E N 0.010 120.156 120.200 -0.089 0.000 2.474 204 E HA 0.074 4.422 4.350 -0.003 0.000 0.194 204 E C -0.185 176.366 176.600 -0.081 0.000 1.041 204 E CA -0.053 56.303 56.400 -0.075 0.000 0.874 204 E CB 0.638 30.304 29.700 -0.057 0.000 0.914 204 E HN 0.031 nan 8.360 nan 0.000 0.498 205 S N 1.310 116.949 115.700 -0.101 0.000 2.537 205 S HA 0.081 4.549 4.470 -0.003 0.000 0.275 205 S C 0.348 174.827 174.600 -0.203 0.000 1.272 205 S CA -0.586 57.547 58.200 -0.111 0.000 1.050 205 S CB 1.081 64.227 63.200 -0.090 0.000 0.961 205 S HN 0.126 nan 8.310 nan 0.000 0.496 206 D N 0.813 121.058 120.400 -0.258 0.000 2.301 206 D HA 0.130 4.768 4.640 -0.003 0.000 0.206 206 D C -0.440 175.229 176.300 -1.052 0.000 0.979 206 D CA 1.055 54.694 54.000 -0.602 0.000 0.874 206 D CB 0.244 40.725 40.800 -0.532 0.000 0.968 206 D HN 0.387 nan 8.370 nan 0.000 0.510 207 F N 0.323 120.186 119.950 -0.144 0.000 2.561 207 F HA 0.333 4.858 4.527 -0.003 0.000 0.313 207 F C -0.369 175.343 175.800 -0.146 0.000 1.126 207 F CA -1.046 56.851 58.000 -0.171 0.000 0.918 207 F CB 2.168 41.042 39.000 -0.210 0.000 1.199 207 F HN -0.439 nan 8.300 nan 0.000 0.444 208 V N 4.064 123.968 119.914 -0.016 0.000 2.378 208 V HA 0.571 4.689 4.120 -0.003 0.000 0.288 208 V C -0.704 175.361 176.094 -0.048 0.000 1.016 208 V CA -0.789 61.484 62.300 -0.044 0.000 0.840 208 V CB 1.654 33.429 31.823 -0.081 0.000 0.994 208 V HN 0.523 nan 8.190 nan 0.000 0.431 209 V N 6.391 126.278 119.914 -0.045 0.000 2.378 209 V HA 0.453 4.571 4.120 -0.003 0.000 0.288 209 V C -0.086 175.977 176.094 -0.051 0.000 1.016 209 V CA -0.566 61.694 62.300 -0.067 0.000 0.840 209 V CB 1.610 33.383 31.823 -0.084 0.000 0.994 209 V HN 0.664 nan 8.190 nan 0.000 0.431 210 L N 4.069 125.250 121.223 -0.071 0.000 2.331 210 L HA 0.711 5.049 4.340 -0.003 0.000 0.278 210 L C 0.652 177.485 176.870 -0.061 0.000 1.106 210 L CA -0.038 54.765 54.840 -0.062 0.000 0.824 210 L CB 1.069 43.073 42.059 -0.091 0.000 1.142 210 L HN 0.788 nan 8.230 nan 0.000 0.443 211 A N 3.458 126.255 122.820 -0.039 0.000 3.019 211 A HA 0.485 4.803 4.320 -0.003 0.000 0.202 211 A C -0.453 177.112 177.584 -0.032 0.000 0.924 211 A CA -0.355 51.658 52.037 -0.039 0.000 1.156 211 A CB 0.228 19.212 19.000 -0.027 0.000 1.265 211 A HN 0.427 nan 8.150 nan 0.000 0.526 212 V N -2.643 117.251 119.914 -0.033 0.000 2.769 212 V HA 0.847 4.965 4.120 -0.003 0.000 0.312 212 V C -2.827 173.239 176.094 -0.047 0.000 1.058 212 V CA -2.458 59.825 62.300 -0.028 0.000 0.952 212 V CB 1.037 32.858 31.823 -0.003 0.000 1.019 212 V HN 0.204 nan 8.190 nan 0.000 0.445 213 P HA 0.361 nan 4.420 nan 0.000 0.273 213 P C -0.891 176.383 177.300 -0.044 0.000 1.250 213 P CA -0.475 62.569 63.100 -0.093 0.000 0.793 213 P CB 0.383 32.002 31.700 -0.136 0.000 1.011 214 L N 1.414 122.615 121.223 -0.038 0.000 2.276 214 L HA 0.567 4.905 4.340 -0.003 0.000 0.286 214 L C -0.045 176.851 176.870 0.044 0.000 1.061 214 L CA 0.608 55.460 54.840 0.021 0.000 0.807 214 L CB 0.048 42.130 42.059 0.037 0.000 1.177 214 L HN 0.653 nan 8.230 nan 0.000 0.429 215 T N 1.299 115.899 114.554 0.077 0.000 2.681 215 T HA 0.508 4.856 4.350 -0.003 0.000 0.296 215 T C 0.967 175.729 174.700 0.103 0.000 1.157 215 T CA -0.871 61.276 62.100 0.079 0.000 1.025 215 T CB 0.921 69.828 68.868 0.066 0.000 1.441 215 T HN 0.436 nan 8.240 nan 0.000 0.504 216 R N 0.698 121.241 120.500 0.070 0.000 2.073 216 R HA -0.037 4.301 4.340 -0.003 0.000 0.234 216 R C 2.064 178.426 176.300 0.102 0.000 1.134 216 R CA 1.862 57.995 56.100 0.053 0.000 0.952 216 R CB -0.878 29.436 30.300 0.023 0.000 0.850 216 R HN 0.750 nan 8.270 nan 0.000 0.433 217 E N -0.125 120.131 120.200 0.093 0.000 2.031 217 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 217 E C 1.949 178.625 176.600 0.125 0.000 0.994 217 E CA 2.007 58.469 56.400 0.103 0.000 0.800 217 E CB -0.493 29.258 29.700 0.086 0.000 0.752 217 E HN 0.491 nan 8.360 nan 0.000 0.447 218 T N -1.713 112.911 114.554 0.117 0.000 3.072 218 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 218 T C 0.609 175.380 174.700 0.119 0.000 1.127 218 T CA -0.062 62.098 62.100 0.101 0.000 1.107 218 T CB -0.560 68.348 68.868 0.066 0.000 0.910 218 T HN 0.150 nan 8.240 nan 0.000 0.513 219 Y N 3.371 123.702 120.300 0.052 0.000 2.729 219 Y HA 0.022 4.570 4.550 -0.003 0.000 0.331 219 Y C 0.873 176.865 175.900 0.153 0.000 1.208 219 Y CA 0.052 58.194 58.100 0.070 0.000 1.521 219 Y CB -0.858 37.605 38.460 0.004 0.000 1.233 219 Y HN 0.481 nan 8.280 nan 0.000 0.539 220 H N 3.837 122.564 119.070 -0.572 0.000 2.776 220 H HA -0.278 4.276 4.556 -0.003 0.000 0.300 220 H C 1.331 176.569 175.328 -0.149 0.000 1.161 220 H CA 0.486 56.292 56.048 -0.404 0.000 1.147 220 H CB -0.733 28.756 29.762 -0.455 0.000 1.366 220 H HN 0.756 nan 8.280 nan 0.000 0.397 221 L N 0.401 121.616 121.223 -0.013 0.000 2.079 221 L HA -0.095 4.243 4.340 -0.003 0.000 0.210 221 L C 1.073 177.914 176.870 -0.048 0.000 1.081 221 L CA 1.634 56.473 54.840 -0.002 0.000 0.752 221 L CB 0.106 42.171 42.059 0.010 0.000 0.896 221 L HN 0.218 nan 8.230 nan 0.000 0.433 222 I N 1.585 122.096 120.570 -0.099 0.000 2.276 222 I HA 0.175 4.343 4.170 -0.003 0.000 0.290 222 I C -0.252 175.784 176.117 -0.135 0.000 1.109 222 I CA -0.227 61.006 61.300 -0.111 0.000 1.229 222 I CB -0.857 37.065 38.000 -0.130 0.000 1.452 222 I HN 0.360 nan 8.210 nan 0.000 0.497 223 N N 3.902 122.555 118.700 -0.077 0.000 2.671 223 N HA 0.197 4.935 4.740 -0.003 0.000 0.303 223 N C 0.733 176.248 175.510 0.009 0.000 1.277 223 N CA -0.804 52.212 53.050 -0.055 0.000 0.933 223 N CB 0.600 39.086 38.487 -0.003 0.000 1.190 223 N HN 0.360 nan 8.380 nan 0.000 0.600 224 E N -0.848 119.388 120.200 0.059 0.000 2.265 224 E HA -0.265 4.083 4.350 -0.003 0.000 0.196 224 E C 1.087 177.768 176.600 0.134 0.000 0.996 224 E CA 0.992 57.506 56.400 0.189 0.000 0.832 224 E CB 0.119 29.945 29.700 0.209 0.000 0.756 224 E HN 0.724 nan 8.360 nan 0.000 0.491 225 E N 0.206 120.427 120.200 0.036 0.000 2.060 225 E HA -0.111 4.237 4.350 -0.003 0.000 0.189 225 E C 2.120 178.689 176.600 -0.051 0.000 0.974 225 E CA 0.293 56.676 56.400 -0.029 0.000 0.808 225 E CB 0.119 29.802 29.700 -0.027 0.000 0.768 225 E HN 0.147 nan 8.360 nan 0.000 0.453 226 R N 0.347 120.824 120.500 -0.038 0.000 2.148 226 R HA -0.032 4.306 4.340 -0.003 0.000 0.227 226 R C 2.509 178.783 176.300 -0.043 0.000 1.103 226 R CA 0.656 56.719 56.100 -0.061 0.000 0.983 226 R CB -0.221 30.037 30.300 -0.070 0.000 0.874 226 R HN 0.305 nan 8.270 nan 0.000 0.451 227 L N 0.766 121.999 121.223 0.016 0.000 2.191 227 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 227 L C 2.102 179.023 176.870 0.085 0.000 1.103 227 L CA 1.337 56.229 54.840 0.085 0.000 0.769 227 L CB -0.198 41.987 42.059 0.211 0.000 0.908 227 L HN 0.141 nan 8.230 nan 0.000 0.438 228 K N -0.190 120.182 120.400 -0.046 0.000 2.296 228 K HA -0.036 4.282 4.320 -0.003 0.000 0.200 228 K C 2.005 178.497 176.600 -0.179 0.000 1.048 228 K CA 0.636 56.775 56.287 -0.246 0.000 0.966 228 K CB 0.101 32.336 32.500 -0.441 0.000 0.754 228 K HN 0.274 nan 8.250 nan 0.000 0.466 229 L N 0.611 121.758 121.223 -0.128 0.000 2.141 229 L HA -0.050 4.288 4.340 -0.003 0.000 0.209 229 L C 1.232 178.037 176.870 -0.110 0.000 1.094 229 L CA 0.465 55.233 54.840 -0.120 0.000 0.763 229 L CB -0.188 41.802 42.059 -0.115 0.000 0.908 229 L HN 0.215 nan 8.230 nan 0.000 0.437 230 M N -0.008 119.535 119.600 -0.095 0.000 2.207 230 M HA 0.060 4.538 4.480 -0.003 0.000 0.311 230 M C 0.329 176.568 176.300 -0.101 0.000 1.127 230 M CA 0.463 55.703 55.300 -0.101 0.000 1.181 230 M CB 0.423 32.970 32.600 -0.089 0.000 1.409 230 M HN -0.033 nan 8.290 nan 0.000 0.461 231 K N 1.054 121.379 120.400 -0.126 0.000 2.168 231 K HA 0.127 4.445 4.320 -0.003 0.000 0.258 231 K C 0.524 177.059 176.600 -0.108 0.000 1.010 231 K CA -0.332 55.883 56.287 -0.121 0.000 0.929 231 K CB 0.644 33.054 32.500 -0.151 0.000 0.998 231 K HN 0.484 nan 8.250 nan 0.000 0.479 232 K N 0.509 120.867 120.400 -0.070 0.000 2.362 232 K HA -0.105 4.213 4.320 -0.003 0.000 0.200 232 K C 1.619 178.171 176.600 -0.079 0.000 1.046 232 K CA 1.550 57.820 56.287 -0.029 0.000 0.952 232 K CB -0.046 32.459 32.500 0.008 0.000 0.753 232 K HN 0.719 nan 8.250 nan 0.000 0.466 233 T N -2.200 112.250 114.554 -0.173 0.000 3.037 233 T HA 0.265 4.614 4.350 -0.003 0.000 0.251 233 T C 0.848 175.137 174.700 -0.685 0.000 1.079 233 T CA -0.268 61.599 62.100 -0.389 0.000 1.067 233 T CB 0.196 68.890 68.868 -0.289 0.000 0.948 233 T HN 0.070 nan 8.240 nan 0.000 0.496 234 A N 1.269 123.812 122.820 -0.462 0.000 2.425 234 A HA 0.623 4.941 4.320 -0.003 0.000 0.242 234 A C -0.030 177.298 177.584 -0.427 0.000 1.077 234 A CA -0.379 51.353 52.037 -0.509 0.000 0.781 234 A CB -0.124 18.671 19.000 -0.341 0.000 1.020 234 A HN 0.585 nan 8.150 nan 0.000 0.494 235 I N 0.899 121.202 120.570 -0.444 0.000 2.530 235 I HA 0.355 4.523 4.170 -0.003 0.000 0.297 235 I C -0.690 175.351 176.117 -0.127 0.000 1.011 235 I CA -0.686 60.484 61.300 -0.216 0.000 1.107 235 I CB 1.888 39.837 38.000 -0.086 0.000 1.285 235 I HN 0.611 nan 8.210 nan 0.000 0.436 236 L N 7.243 128.407 121.223 -0.097 0.000 2.307 236 L HA 0.606 4.944 4.340 -0.003 0.000 0.284 236 L C -1.218 175.596 176.870 -0.093 0.000 1.023 236 L CA -0.145 54.639 54.840 -0.093 0.000 0.810 236 L CB 1.163 43.160 42.059 -0.103 0.000 1.231 236 L HN 0.335 nan 8.230 nan 0.000 0.423 237 I N 4.849 125.359 120.570 -0.101 0.000 2.418 237 I HA 0.440 4.608 4.170 -0.003 0.000 0.287 237 I C -0.619 175.411 176.117 -0.144 0.000 1.008 237 I CA -0.405 60.819 61.300 -0.127 0.000 1.104 237 I CB 1.352 39.264 38.000 -0.146 0.000 1.264 237 I HN 0.581 nan 8.210 nan 0.000 0.438 238 N N 6.375 124.967 118.700 -0.180 0.000 2.479 238 N HA 0.447 5.185 4.740 -0.003 0.000 0.261 238 N C -0.171 175.200 175.510 -0.230 0.000 0.979 238 N CA -0.456 52.470 53.050 -0.207 0.000 0.930 238 N CB 0.915 39.247 38.487 -0.258 0.000 1.172 238 N HN 0.475 nan 8.380 nan 0.000 0.499 239 I N 0.927 121.388 120.570 -0.182 0.000 3.947 239 I HA 0.561 4.729 4.170 -0.003 0.000 0.327 239 I C 0.911 176.934 176.117 -0.157 0.000 1.519 239 I CA -0.443 60.755 61.300 -0.170 0.000 1.122 239 I CB 0.413 38.348 38.000 -0.107 0.000 1.146 239 I HN 0.308 nan 8.210 nan 0.000 0.442 240 A N 0.963 123.683 122.820 -0.166 0.000 2.109 240 A HA 0.599 4.917 4.320 -0.003 0.000 0.220 240 A C 0.904 178.395 177.584 -0.156 0.000 1.613 240 A CA 0.501 52.459 52.037 -0.131 0.000 0.620 240 A CB 0.271 19.207 19.000 -0.106 0.000 1.212 240 A HN 0.253 nan 8.150 nan 0.000 0.508 241 R N -2.038 118.365 120.500 -0.162 0.000 2.626 241 R HA 0.366 4.704 4.340 -0.003 0.000 0.274 241 R C 0.904 177.094 176.300 -0.184 0.000 1.031 241 R CA 0.158 56.169 56.100 -0.148 0.000 0.898 241 R CB 1.303 31.565 30.300 -0.064 0.000 1.222 241 R HN 0.494 nan 8.270 nan 0.000 0.455 242 G N 1.471 110.154 108.800 -0.195 0.000 2.450 242 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.220 242 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.220 242 G C 0.792 175.595 174.900 -0.162 0.000 1.130 242 G CA 0.674 45.636 45.100 -0.231 0.000 0.760 242 G HN 0.413 nan 8.290 nan 0.000 0.557 243 K N 0.034 120.392 120.400 -0.071 0.000 2.487 243 K HA 0.193 4.511 4.320 -0.003 0.000 0.192 243 K C 1.717 178.250 176.600 -0.111 0.000 1.027 243 K CA -0.189 56.074 56.287 -0.041 0.000 1.054 243 K CB 0.504 33.068 32.500 0.106 0.000 0.824 243 K HN 0.219 nan 8.250 nan 0.000 0.510 244 V N 0.778 120.620 119.914 -0.120 0.000 3.461 244 V HA -0.011 4.107 4.120 -0.003 0.000 0.267 244 V C 0.508 176.491 176.094 -0.184 0.000 1.186 244 V CA 0.598 62.830 62.300 -0.114 0.000 1.154 244 V CB 0.153 31.923 31.823 -0.088 0.000 0.802 244 V HN -0.068 nan 8.190 nan 0.000 0.474 245 V N 0.052 119.809 119.914 -0.261 0.000 2.656 245 V HA 0.386 4.504 4.120 -0.003 0.000 0.307 245 V C -0.663 175.105 176.094 -0.545 0.000 1.051 245 V CA -0.865 61.235 62.300 -0.332 0.000 0.893 245 V CB 2.272 33.935 31.823 -0.267 0.000 0.999 245 V HN 0.185 nan 8.190 nan 0.000 0.426 246 D N 2.814 122.822 120.400 -0.653 0.000 2.422 246 D HA 0.123 4.761 4.640 -0.003 0.000 0.227 246 D C 1.277 177.372 176.300 -0.341 0.000 1.190 246 D CA 0.067 53.593 54.000 -0.789 0.000 0.905 246 D CB 1.475 41.906 40.800 -0.615 0.000 1.034 246 D HN 0.631 nan 8.370 nan 0.000 0.507 247 T N 3.168 117.579 114.554 -0.237 0.000 2.653 247 T HA -0.203 4.145 4.350 -0.003 0.000 0.268 247 T C 1.606 176.257 174.700 -0.082 0.000 1.035 247 T CA 1.108 63.142 62.100 -0.111 0.000 1.154 247 T CB -0.006 68.859 68.868 -0.006 0.000 0.862 247 T HN 0.467 nan 8.240 nan 0.000 0.441 248 N N 1.362 120.023 118.700 -0.065 0.000 2.084 248 N HA -0.053 4.685 4.740 -0.003 0.000 0.190 248 N C 2.267 177.718 175.510 -0.099 0.000 1.030 248 N CA 1.433 54.448 53.050 -0.058 0.000 0.849 248 N CB -0.583 37.892 38.487 -0.020 0.000 1.012 248 N HN 0.461 nan 8.380 nan 0.000 0.423 249 A N 1.422 124.180 122.820 -0.103 0.000 1.908 249 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 249 A C 2.267 179.755 177.584 -0.161 0.000 1.181 249 A CA 1.074 53.051 52.037 -0.100 0.000 0.627 249 A CB -0.741 18.224 19.000 -0.059 0.000 0.818 249 A HN 0.241 nan 8.150 nan 0.000 0.445 250 L N -0.030 121.104 121.223 -0.149 0.000 2.017 250 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 250 L C 2.350 179.117 176.870 -0.171 0.000 1.073 250 L CA 1.958 56.709 54.840 -0.147 0.000 0.745 250 L CB -0.595 41.387 42.059 -0.129 0.000 0.894 250 L HN 0.143 nan 8.230 nan 0.000 0.432 251 V N -0.087 119.740 119.914 -0.145 0.000 2.490 251 V HA -0.296 3.822 4.120 -0.003 0.000 0.250 251 V C 2.659 178.616 176.094 -0.230 0.000 1.061 251 V CA 2.040 64.256 62.300 -0.141 0.000 1.064 251 V CB -0.759 31.005 31.823 -0.097 0.000 0.670 251 V HN 0.522 nan 8.190 nan 0.000 0.461 252 K N 0.265 120.477 120.400 -0.313 0.000 1.984 252 K HA -0.151 4.167 4.320 -0.003 0.000 0.209 252 K C 2.312 178.423 176.600 -0.816 0.000 1.046 252 K CA 1.464 57.457 56.287 -0.489 0.000 0.934 252 K CB -0.404 31.790 32.500 -0.509 0.000 0.717 252 K HN 0.383 nan 8.250 nan 0.000 0.438 253 A N 1.555 123.800 122.820 -0.958 0.000 1.903 253 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 253 A C 2.173 179.456 177.584 -0.501 0.000 1.191 253 A CA 1.763 53.219 52.037 -0.968 0.000 0.638 253 A CB -0.851 17.977 19.000 -0.288 0.000 0.823 253 A HN 0.364 nan 8.150 nan 0.000 0.451 254 L N -0.959 120.080 121.223 -0.306 0.000 2.083 254 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 254 L C 2.557 179.326 176.870 -0.169 0.000 1.083 254 L CA 1.793 56.530 54.840 -0.173 0.000 0.752 254 L CB -0.349 41.643 42.059 -0.113 0.000 0.899 254 L HN 0.380 nan 8.230 nan 0.000 0.433 255 K N -0.384 119.883 120.400 -0.221 0.000 2.167 255 K HA -0.120 4.198 4.320 -0.003 0.000 0.203 255 K C 1.480 177.976 176.600 -0.174 0.000 1.052 255 K CA 0.818 57.002 56.287 -0.170 0.000 0.956 255 K CB 0.038 32.438 32.500 -0.168 0.000 0.735 255 K HN 0.065 nan 8.250 nan 0.000 0.451 256 E N -0.210 119.808 120.200 -0.305 0.000 2.465 256 E HA 0.067 4.415 4.350 -0.003 0.000 0.191 256 E C 0.509 177.105 176.600 -0.007 0.000 1.053 256 E CA 0.190 56.465 56.400 -0.209 0.000 0.869 256 E CB 0.461 29.922 29.700 -0.399 0.000 0.977 256 E HN 0.415 nan 8.360 nan 0.000 0.483 257 G N 0.262 109.044 108.800 -0.030 0.000 2.168 257 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.257 257 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.257 257 G C 0.670 175.700 174.900 0.216 0.000 0.997 257 G CA 0.526 45.675 45.100 0.081 0.000 0.708 257 G HN 0.265 nan 8.290 nan 0.000 0.520 258 W N 0.094 121.367 121.300 -0.046 0.000 2.374 258 W HA 0.297 4.955 4.660 -0.003 0.000 0.288 258 W C 1.862 178.334 176.519 -0.078 0.000 1.218 258 W CA 1.024 58.333 57.345 -0.059 0.000 1.245 258 W CB -0.501 28.923 29.460 -0.061 0.000 1.126 258 W HN 0.671 nan 8.180 nan 0.000 0.545 259 I N -5.112 115.536 120.570 0.130 0.000 3.174 259 I HA 0.738 4.906 4.170 -0.003 0.000 0.313 259 I C 0.867 176.969 176.117 -0.025 0.000 1.155 259 I CA -0.718 60.584 61.300 0.003 0.000 0.977 259 I CB 1.421 39.404 38.000 -0.028 0.000 1.248 259 I HN -0.302 nan 8.210 nan 0.000 0.453 260 A N 2.079 124.847 122.820 -0.088 0.000 1.975 260 A HA 0.700 5.018 4.320 -0.003 0.000 0.215 260 A C 1.040 178.626 177.584 0.003 0.000 1.170 260 A CA 0.963 52.978 52.037 -0.037 0.000 0.656 260 A CB -0.562 18.350 19.000 -0.147 0.000 0.821 260 A HN 1.377 nan 8.150 nan 0.000 0.449 261 G N -3.067 105.707 108.800 -0.044 0.000 2.356 261 G HA2 0.632 4.590 3.960 -0.003 0.000 0.294 261 G HA3 0.632 4.590 3.960 -0.003 0.000 0.294 261 G C -1.365 173.508 174.900 -0.045 0.000 1.423 261 G CA 0.065 45.155 45.100 -0.017 0.000 0.806 261 G HN 1.204 nan 8.290 nan 0.000 0.527 262 A N -1.189 121.611 122.820 -0.033 0.000 2.515 262 A HA 0.945 5.263 4.320 -0.003 0.000 0.298 262 A C -0.131 177.424 177.584 -0.049 0.000 1.059 262 A CA -0.008 51.997 52.037 -0.053 0.000 0.698 262 A CB 1.956 20.918 19.000 -0.065 0.000 1.289 262 A HN 2.171 nan 8.150 nan 0.000 0.404 263 G N 0.848 109.602 108.800 -0.076 0.000 2.574 263 G HA2 0.584 4.542 3.960 -0.003 0.000 0.306 263 G HA3 0.584 4.542 3.960 -0.003 0.000 0.306 263 G C -1.050 173.774 174.900 -0.127 0.000 1.334 263 G CA -0.354 44.697 45.100 -0.081 0.000 0.954 263 G HN 0.631 nan 8.290 nan 0.000 0.500 264 L N 2.128 123.272 121.223 -0.133 0.000 2.349 264 L HA 0.401 4.739 4.340 -0.003 0.000 0.278 264 L C 0.204 176.904 176.870 -0.283 0.000 0.996 264 L CA -0.717 53.946 54.840 -0.295 0.000 0.825 264 L CB 2.431 44.244 42.059 -0.410 0.000 1.243 264 L HN 0.601 nan 8.230 nan 0.000 0.412 265 D N 1.515 121.706 120.400 -0.348 0.000 2.423 265 D HA 0.113 4.751 4.640 -0.003 0.000 0.208 265 D C -0.044 176.066 176.300 -0.316 0.000 1.068 265 D CA 0.300 54.182 54.000 -0.198 0.000 0.860 265 D CB 0.910 41.626 40.800 -0.140 0.000 0.992 265 D HN 0.226 nan 8.370 nan 0.000 0.504 266 V N -2.219 117.267 119.914 -0.714 0.000 3.040 266 V HA 0.761 4.879 4.120 -0.003 0.000 0.312 266 V C -0.812 174.598 176.094 -1.139 0.000 1.115 266 V CA -1.029 60.857 62.300 -0.689 0.000 0.998 266 V CB 1.660 33.123 31.823 -0.598 0.000 1.042 266 V HN -0.087 nan 8.190 nan 0.000 0.433 267 F N -0.890 118.913 119.950 -0.244 0.000 2.643 267 F HA 0.550 5.075 4.527 -0.003 0.000 0.314 267 F C 1.265 176.910 175.800 -0.259 0.000 1.096 267 F CA -0.869 56.906 58.000 -0.376 0.000 0.953 267 F CB 1.921 40.543 39.000 -0.631 0.000 1.345 267 F HN 0.564 nan 8.300 nan 0.000 0.468 268 E N -0.047 120.081 120.200 -0.119 0.000 2.204 268 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 268 E C -0.239 176.440 176.600 0.131 0.000 0.990 268 E CA 1.087 57.504 56.400 0.027 0.000 0.821 268 E CB 0.238 29.977 29.700 0.066 0.000 0.750 268 E HN 0.473 nan 8.360 nan 0.000 0.477 269 E N 0.391 120.712 120.200 0.202 0.000 2.272 269 E HA 0.239 4.587 4.350 -0.003 0.000 0.269 269 E C -1.112 175.674 176.600 0.310 0.000 0.877 269 E CA -0.243 56.322 56.400 0.276 0.000 0.755 269 E CB 1.811 31.713 29.700 0.337 0.000 1.192 269 E HN 0.032 nan 8.360 nan 0.000 0.422 270 E N 3.316 123.657 120.200 0.235 0.000 2.256 270 E HA 0.356 4.704 4.350 -0.003 0.000 0.268 270 E C -2.155 174.544 176.600 0.165 0.000 0.877 270 E CA -1.744 54.791 56.400 0.225 0.000 0.757 270 E CB 1.798 31.649 29.700 0.252 0.000 1.183 270 E HN 0.383 nan 8.360 nan 0.000 0.418 271 P HA 0.093 nan 4.420 nan 0.000 0.274 271 P C -1.270 176.153 177.300 0.205 0.000 1.260 271 P CA -0.160 63.029 63.100 0.147 0.000 0.793 271 P CB 0.706 32.469 31.700 0.104 0.000 1.048 272 Y N -0.657 119.631 120.300 -0.019 0.000 2.545 272 Y HA 0.535 5.083 4.550 -0.003 0.000 0.348 272 Y C -1.568 174.398 175.900 0.110 0.000 1.002 272 Y CA -1.025 57.063 58.100 -0.020 0.000 1.039 272 Y CB 1.964 40.309 38.460 -0.192 0.000 1.271 272 Y HN 0.423 nan 8.280 nan 0.000 0.467 273 Y N 5.133 125.070 120.300 -0.606 0.000 2.479 273 Y HA 0.477 5.025 4.550 -0.003 0.000 0.338 273 Y C -1.798 173.408 175.900 -1.157 0.000 1.055 273 Y CA -0.988 56.760 58.100 -0.587 0.000 1.023 273 Y CB 1.476 39.771 38.460 -0.274 0.000 1.287 273 Y HN 0.692 nan 8.280 nan 0.000 0.447 274 N N 5.285 122.591 118.700 -2.323 0.000 2.699 274 N HA 0.078 4.816 4.740 -0.003 0.000 0.271 274 N C 0.121 174.696 175.510 -1.559 0.000 1.216 274 N CA -0.132 52.009 53.050 -1.515 0.000 0.844 274 N CB 1.382 39.267 38.487 -1.005 0.000 1.462 274 N HN 1.066 nan 8.380 nan 0.000 0.555 275 E N 2.159 121.754 120.200 -1.008 0.000 2.097 275 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 275 E C 0.591 177.000 176.600 -0.319 0.000 1.000 275 E CA 1.334 57.410 56.400 -0.541 0.000 0.804 275 E CB 0.361 29.967 29.700 -0.156 0.000 0.740 275 E HN 0.569 nan 8.360 nan 0.000 0.454 276 E N 0.490 120.526 120.200 -0.274 0.000 2.012 276 E HA -0.216 4.132 4.350 -0.003 0.000 0.197 276 E C 2.257 178.797 176.600 -0.100 0.000 1.007 276 E CA 0.907 57.216 56.400 -0.151 0.000 0.816 276 E CB -0.518 29.103 29.700 -0.133 0.000 0.762 276 E HN 0.233 nan 8.360 nan 0.000 0.451 277 L N 0.936 122.089 121.223 -0.116 0.000 1.978 277 L HA -0.209 4.130 4.340 -0.003 0.000 0.218 277 L C 2.267 179.280 176.870 0.238 0.000 1.075 277 L CA 1.783 56.660 54.840 0.061 0.000 0.767 277 L CB -0.887 41.255 42.059 0.137 0.000 0.890 277 L HN 0.045 nan 8.230 nan 0.000 0.434 278 F N 0.059 119.946 119.950 -0.105 0.000 2.449 278 F HA -0.144 4.381 4.527 -0.003 0.000 0.299 278 F C 2.308 178.075 175.800 -0.056 0.000 1.092 278 F CA 0.746 58.691 58.000 -0.092 0.000 1.446 278 F CB -1.257 37.632 39.000 -0.185 0.000 1.084 278 F HN 0.259 nan 8.300 nan 0.000 0.567 279 K N -0.070 120.400 120.400 0.117 0.000 2.186 279 K HA 0.053 4.371 4.320 -0.003 0.000 0.202 279 K C 0.725 177.351 176.600 0.044 0.000 1.052 279 K CA 0.110 56.433 56.287 0.060 0.000 0.965 279 K CB -0.020 32.489 32.500 0.015 0.000 0.746 279 K HN 0.143 nan 8.250 nan 0.000 0.457 280 L N 2.371 123.622 121.223 0.047 0.000 2.540 280 L HA -0.079 4.259 4.340 -0.003 0.000 0.276 280 L C 0.683 177.573 176.870 0.033 0.000 1.212 280 L CA -0.075 54.782 54.840 0.029 0.000 0.893 280 L CB 0.288 42.364 42.059 0.029 0.000 1.138 280 L HN 0.125 nan 8.230 nan 0.000 0.491 281 D N 0.996 121.406 120.400 0.017 0.000 2.333 281 D HA -0.070 4.568 4.640 -0.003 0.000 0.208 281 D C 1.203 177.542 176.300 0.066 0.000 0.984 281 D CA 0.671 54.686 54.000 0.025 0.000 0.873 281 D CB 0.107 40.896 40.800 -0.018 0.000 0.935 281 D HN 0.589 nan 8.370 nan 0.000 0.521 282 N N 0.458 119.196 118.700 0.063 0.000 2.295 282 N HA 0.007 4.745 4.740 -0.003 0.000 0.221 282 N C -0.426 175.116 175.510 0.054 0.000 1.129 282 N CA -0.053 53.052 53.050 0.092 0.000 0.836 282 N CB 0.389 38.926 38.487 0.083 0.000 1.040 282 N HN -0.145 nan 8.380 nan 0.000 0.494 283 V N 0.148 120.091 119.914 0.048 0.000 2.604 283 V HA 0.491 4.609 4.120 -0.003 0.000 0.305 283 V C -0.359 175.749 176.094 0.025 0.000 1.043 283 V CA -0.948 61.372 62.300 0.034 0.000 0.888 283 V CB 2.236 34.094 31.823 0.057 0.000 0.995 283 V HN -0.099 nan 8.190 nan 0.000 0.429 284 V N 5.670 125.589 119.914 0.009 0.000 2.540 284 V HA 0.608 4.726 4.120 -0.003 0.000 0.302 284 V C -0.616 175.481 176.094 0.004 0.000 1.035 284 V CA -0.433 61.865 62.300 -0.003 0.000 0.873 284 V CB 1.781 33.596 31.823 -0.013 0.000 0.992 284 V HN 0.697 nan 8.190 nan 0.000 0.428 285 L N 4.230 125.453 121.223 0.001 0.000 2.381 285 L HA 0.920 5.258 4.340 -0.003 0.000 0.268 285 L C -0.147 176.757 176.870 0.057 0.000 0.997 285 L CA -0.464 54.419 54.840 0.071 0.000 0.818 285 L CB 2.563 44.625 42.059 0.005 0.000 1.310 285 L HN 0.760 nan 8.230 nan 0.000 0.416 286 T N -1.834 112.803 114.554 0.139 0.000 2.912 286 T HA 0.501 4.849 4.350 -0.003 0.000 0.299 286 T C -2.848 171.971 174.700 0.199 0.000 1.052 286 T CA -1.949 60.211 62.100 0.102 0.000 0.996 286 T CB 2.173 71.076 68.868 0.058 0.000 1.070 286 T HN 0.397 nan 8.240 nan 0.000 0.465 287 P HA 0.150 nan 4.420 nan 0.000 0.230 287 P C 0.099 177.555 177.300 0.260 0.000 1.791 287 P CA 0.255 63.467 63.100 0.186 0.000 1.020 287 P CB -1.261 30.496 31.700 0.095 0.000 1.977 288 H N 1.540 120.705 119.070 0.159 0.000 2.604 288 H HA -0.144 4.410 4.556 -0.003 0.000 0.321 288 H C 0.711 176.066 175.328 0.045 0.000 1.132 288 H CA -0.176 55.926 56.048 0.092 0.000 1.129 288 H CB -0.765 29.060 29.762 0.105 0.000 1.526 288 H HN 0.444 nan 8.280 nan 0.000 0.415 289 I N -2.944 117.735 120.570 0.183 0.000 3.928 289 I HA 0.285 4.453 4.170 -0.003 0.000 0.335 289 I C 2.084 178.238 176.117 0.063 0.000 1.325 289 I CA 0.291 61.643 61.300 0.088 0.000 1.107 289 I CB 0.176 38.201 38.000 0.041 0.000 1.014 289 I HN 0.344 nan 8.210 nan 0.000 0.400 290 G N 2.733 111.596 108.800 0.104 0.000 2.703 290 G HA2 -0.403 3.555 3.960 -0.003 0.000 0.222 290 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.222 290 G C 1.493 176.405 174.900 0.020 0.000 1.183 290 G CA 1.678 46.810 45.100 0.054 0.000 0.775 290 G HN 0.639 nan 8.290 nan 0.000 0.615 291 S N 0.037 115.744 115.700 0.012 0.000 2.634 291 S HA 0.579 5.047 4.470 -0.003 0.000 0.221 291 S C 1.223 175.797 174.600 -0.042 0.000 0.952 291 S CA 0.518 58.702 58.200 -0.027 0.000 0.930 291 S CB 0.603 63.768 63.200 -0.058 0.000 0.780 291 S HN 0.744 nan 8.310 nan 0.000 0.498 292 A N 2.420 125.214 122.820 -0.043 0.000 3.051 292 A HA 0.516 4.834 4.320 -0.003 0.000 0.257 292 A C 0.692 178.176 177.584 -0.166 0.000 1.785 292 A CA -0.315 51.669 52.037 -0.088 0.000 1.420 292 A CB -1.014 17.940 19.000 -0.075 0.000 1.063 292 A HN 0.607 nan 8.150 nan 0.000 0.630 293 S N -0.929 114.682 115.700 -0.148 0.000 2.536 293 S HA 0.648 5.116 4.470 -0.003 0.000 0.298 293 S C 0.414 174.921 174.600 -0.155 0.000 1.083 293 S CA -0.631 57.454 58.200 -0.192 0.000 0.995 293 S CB 0.640 63.806 63.200 -0.056 0.000 1.058 293 S HN 0.209 nan 8.310 nan 0.000 0.488 294 F N 2.120 122.087 119.950 0.028 0.000 2.120 294 F HA 0.028 4.553 4.527 -0.003 0.000 0.300 294 F C 2.668 178.486 175.800 0.030 0.000 1.095 294 F CA 1.915 59.933 58.000 0.030 0.000 1.249 294 F CB -1.111 37.903 39.000 0.024 0.000 0.995 294 F HN 0.818 nan 8.300 nan 0.000 0.480 295 G N -0.642 108.281 108.800 0.205 0.000 2.421 295 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.216 295 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.216 295 G C 1.891 176.836 174.900 0.075 0.000 1.171 295 G CA 0.921 46.094 45.100 0.122 0.000 0.775 295 G HN 0.490 nan 8.290 nan 0.000 0.543 296 A N 0.855 123.700 122.820 0.043 0.000 1.858 296 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 296 A C 2.491 180.081 177.584 0.009 0.000 1.190 296 A CA 1.587 53.629 52.037 0.008 0.000 0.617 296 A CB -0.347 18.642 19.000 -0.019 0.000 0.827 296 A HN 0.210 nan 8.150 nan 0.000 0.443 297 R N -0.135 120.387 120.500 0.037 0.000 2.120 297 R HA -0.107 4.231 4.340 -0.003 0.000 0.234 297 R C 1.885 178.288 176.300 0.171 0.000 1.123 297 R CA 1.479 57.646 56.100 0.111 0.000 0.975 297 R CB -0.682 29.705 30.300 0.144 0.000 0.866 297 R HN 0.764 nan 8.270 nan 0.000 0.446 298 E N -0.390 119.888 120.200 0.130 0.000 2.072 298 E HA -0.078 4.270 4.350 -0.003 0.000 0.190 298 E C 2.007 178.668 176.600 0.101 0.000 0.982 298 E CA 1.017 57.491 56.400 0.123 0.000 0.803 298 E CB -0.170 29.596 29.700 0.110 0.000 0.755 298 E HN 0.443 nan 8.360 nan 0.000 0.453 299 G N 0.578 109.420 108.800 0.071 0.000 2.422 299 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 299 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 299 G C 1.500 176.424 174.900 0.041 0.000 1.146 299 G CA 0.667 45.795 45.100 0.047 0.000 0.769 299 G HN 0.127 nan 8.290 nan 0.000 0.547 300 M N 0.788 120.399 119.600 0.019 0.000 2.117 300 M HA 0.034 4.512 4.480 -0.003 0.000 0.262 300 M C 3.038 179.443 176.300 0.175 0.000 1.065 300 M CA 1.413 56.689 55.300 -0.041 0.000 1.114 300 M CB -0.194 32.161 32.600 -0.408 0.000 1.361 300 M HN 0.295 nan 8.290 nan 0.000 0.408 301 A N 0.308 123.318 122.820 0.316 0.000 1.877 301 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 301 A C 1.949 179.610 177.584 0.128 0.000 1.186 301 A CA 1.900 54.096 52.037 0.264 0.000 0.620 301 A CB -0.763 18.334 19.000 0.162 0.000 0.822 301 A HN 0.541 nan 8.150 nan 0.000 0.443 302 E N -0.875 119.382 120.200 0.095 0.000 2.110 302 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 302 E C 1.905 178.540 176.600 0.058 0.000 0.988 302 E CA 1.090 57.528 56.400 0.064 0.000 0.804 302 E CB -0.221 29.512 29.700 0.055 0.000 0.745 302 E HN 0.478 nan 8.360 nan 0.000 0.458 303 L N 0.653 121.911 121.223 0.059 0.000 2.093 303 L HA -0.117 4.222 4.340 -0.003 0.000 0.208 303 L C 2.140 179.041 176.870 0.052 0.000 1.085 303 L CA 1.288 56.157 54.840 0.048 0.000 0.755 303 L CB -0.295 41.784 42.059 0.032 0.000 0.904 303 L HN -0.065 nan 8.230 nan 0.000 0.435 304 V N 0.046 120.002 119.914 0.070 0.000 2.343 304 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 304 V C 2.793 178.895 176.094 0.013 0.000 1.051 304 V CA 1.529 63.863 62.300 0.058 0.000 1.036 304 V CB -1.227 30.658 31.823 0.103 0.000 0.654 304 V HN 0.594 nan 8.190 nan 0.000 0.451 305 A N -0.521 122.306 122.820 0.012 0.000 1.902 305 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 305 A C 2.311 179.913 177.584 0.030 0.000 1.181 305 A CA 1.659 53.689 52.037 -0.013 0.000 0.623 305 A CB -0.385 18.619 19.000 0.007 0.000 0.818 305 A HN 0.486 nan 8.150 nan 0.000 0.443 306 K N -0.140 120.290 120.400 0.049 0.000 2.026 306 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 306 K C 1.722 178.372 176.600 0.083 0.000 1.048 306 K CA 1.384 57.712 56.287 0.068 0.000 0.929 306 K CB -0.360 32.175 32.500 0.058 0.000 0.713 306 K HN 0.467 nan 8.250 nan 0.000 0.439 307 N N 1.283 120.025 118.700 0.069 0.000 2.084 307 N HA -0.135 4.603 4.740 -0.003 0.000 0.190 307 N C 2.034 177.614 175.510 0.116 0.000 1.030 307 N CA 1.094 54.193 53.050 0.081 0.000 0.849 307 N CB -0.319 38.200 38.487 0.053 0.000 1.012 307 N HN 0.154 nan 8.380 nan 0.000 0.423 308 L N 0.917 122.187 121.223 0.077 0.000 2.093 308 L HA -0.061 4.277 4.340 -0.003 0.000 0.208 308 L C 2.244 179.350 176.870 0.394 0.000 1.085 308 L CA 0.864 55.788 54.840 0.140 0.000 0.755 308 L CB -0.393 41.541 42.059 -0.209 0.000 0.904 308 L HN 0.105 nan 8.230 nan 0.000 0.435 309 I N -0.095 120.652 120.570 0.294 0.000 2.439 309 I HA -0.197 3.971 4.170 -0.003 0.000 0.251 309 I C 2.742 179.009 176.117 0.250 0.000 1.139 309 I CA 0.911 62.426 61.300 0.359 0.000 1.438 309 I CB -0.370 37.774 38.000 0.240 0.000 1.085 309 I HN 0.169 nan 8.210 nan 0.000 0.427 310 A N 0.587 123.521 122.820 0.190 0.000 1.929 310 A HA -0.199 4.119 4.320 -0.003 0.000 0.216 310 A C 2.177 179.826 177.584 0.108 0.000 1.176 310 A CA 0.987 53.100 52.037 0.126 0.000 0.628 310 A CB -0.785 18.280 19.000 0.108 0.000 0.816 310 A HN 0.415 nan 8.150 nan 0.000 0.444 311 F N 0.799 120.739 119.950 -0.016 0.000 2.171 311 F HA -0.108 4.417 4.527 -0.003 0.000 0.300 311 F C 2.149 177.812 175.800 -0.228 0.000 1.090 311 F CA 2.033 59.928 58.000 -0.175 0.000 1.293 311 F CB -0.082 38.786 39.000 -0.221 0.000 1.013 311 F HN 0.199 nan 8.300 nan 0.000 0.486 312 K N 0.574 121.033 120.400 0.099 0.000 2.009 312 K HA -0.177 4.141 4.320 -0.003 0.000 0.210 312 K C 1.773 178.336 176.600 -0.062 0.000 1.049 312 K CA 1.567 57.929 56.287 0.126 0.000 0.929 312 K CB -0.233 32.482 32.500 0.358 0.000 0.714 312 K HN 0.204 nan 8.250 nan 0.000 0.440 313 R N 0.079 120.568 120.500 -0.018 0.000 2.386 313 R HA 0.027 4.365 4.340 -0.003 0.000 0.216 313 R C 0.360 176.593 176.300 -0.112 0.000 1.119 313 R CA 0.459 56.532 56.100 -0.044 0.000 1.158 313 R CB -0.296 30.008 30.300 0.005 0.000 1.057 313 R HN 0.499 nan 8.270 nan 0.000 0.489 314 G N 1.745 110.402 108.800 -0.237 0.000 2.359 314 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.298 314 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.298 314 G C -0.569 174.228 174.900 -0.171 0.000 1.030 314 G CA 0.124 45.061 45.100 -0.272 0.000 1.149 314 G HN 0.459 nan 8.290 nan 0.000 0.512 315 E N -0.914 119.194 120.200 -0.154 0.000 2.340 315 E HA 0.468 4.816 4.350 -0.003 0.000 0.273 315 E C 0.425 177.033 176.600 0.015 0.000 0.891 315 E CA -1.224 55.150 56.400 -0.044 0.000 0.757 315 E CB 1.757 31.455 29.700 -0.003 0.000 1.231 315 E HN 0.282 nan 8.360 nan 0.000 0.439 316 I N 2.991 123.603 120.570 0.071 0.000 2.598 316 I HA 0.067 4.235 4.170 -0.003 0.000 0.284 316 I C -2.074 174.136 176.117 0.155 0.000 1.140 316 I CA -1.567 59.829 61.300 0.160 0.000 1.420 316 I CB -0.154 37.927 38.000 0.135 0.000 1.387 316 I HN 0.148 nan 8.210 nan 0.000 0.553 317 P HA 0.033 nan 4.420 nan 0.000 0.261 317 P C -1.962 175.405 177.300 0.111 0.000 1.183 317 P CA -0.749 62.450 63.100 0.165 0.000 0.761 317 P CB 0.145 31.956 31.700 0.185 0.000 0.785 318 P HA -0.178 nan 4.420 nan 0.000 0.217 318 P C 0.644 177.977 177.300 0.055 0.000 1.151 318 P CA 1.846 64.984 63.100 0.064 0.000 0.849 318 P CB -0.161 31.573 31.700 0.057 0.000 0.787 319 T N -4.195 110.393 114.554 0.056 0.000 3.393 319 T HA 0.361 4.709 4.350 -0.003 0.000 0.255 319 T C -0.065 174.659 174.700 0.039 0.000 1.008 319 T CA -0.817 61.311 62.100 0.046 0.000 1.053 319 T CB -0.886 68.009 68.868 0.045 0.000 1.120 319 T HN -0.194 nan 8.240 nan 0.000 0.538 320 L N 1.907 123.156 121.223 0.043 0.000 2.499 320 L HA 0.325 4.663 4.340 -0.003 0.000 0.273 320 L C 1.130 177.972 176.870 -0.046 0.000 1.195 320 L CA 0.308 55.160 54.840 0.020 0.000 0.882 320 L CB 0.560 42.650 42.059 0.052 0.000 1.133 320 L HN 0.216 nan 8.230 nan 0.000 0.483 321 V N 3.269 123.112 119.914 -0.117 0.000 2.300 321 V HA -0.056 4.062 4.120 -0.003 0.000 0.241 321 V C 0.664 176.623 176.094 -0.225 0.000 1.034 321 V CA 1.442 63.603 62.300 -0.233 0.000 1.021 321 V CB -0.666 30.860 31.823 -0.494 0.000 0.662 321 V HN 1.022 nan 8.190 nan 0.000 0.458 322 N N 0.765 119.324 118.700 -0.236 0.000 2.719 322 N HA 0.157 4.895 4.740 -0.003 0.000 0.243 322 N C 0.492 175.867 175.510 -0.227 0.000 1.104 322 N CA -0.081 52.839 53.050 -0.216 0.000 0.981 322 N CB 0.011 38.364 38.487 -0.224 0.000 1.290 322 N HN 0.176 nan 8.380 nan 0.000 0.513 323 R N 0.368 120.770 120.500 -0.163 0.000 2.328 323 R HA -0.066 4.272 4.340 -0.003 0.000 0.207 323 R C 1.075 177.282 176.300 -0.156 0.000 1.056 323 R CA 0.583 56.593 56.100 -0.150 0.000 1.016 323 R CB 0.085 30.338 30.300 -0.079 0.000 0.872 323 R HN 0.648 nan 8.270 nan 0.000 0.471 324 E N 0.649 120.759 120.200 -0.150 0.000 2.478 324 E HA -0.090 4.258 4.350 -0.003 0.000 0.198 324 E C 1.299 177.805 176.600 -0.156 0.000 1.046 324 E CA 0.284 56.610 56.400 -0.123 0.000 0.870 324 E CB 0.348 29.989 29.700 -0.098 0.000 0.818 324 E HN 0.101 nan 8.360 nan 0.000 0.527 325 V N 0.768 120.529 119.914 -0.256 0.000 3.506 325 V HA -0.081 4.037 4.120 -0.003 0.000 0.263 325 V C 1.739 177.659 176.094 -0.291 0.000 1.203 325 V CA 0.215 62.331 62.300 -0.307 0.000 1.133 325 V CB -0.153 31.379 31.823 -0.485 0.000 0.802 325 V HN 0.300 nan 8.190 nan 0.000 0.459 326 I N 0.656 121.075 120.570 -0.253 0.000 2.335 326 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 326 I C 2.277 178.395 176.117 0.002 0.000 1.129 326 I CA 1.847 63.110 61.300 -0.063 0.000 1.402 326 I CB -1.059 36.928 38.000 -0.023 0.000 1.069 326 I HN 0.413 nan 8.210 nan 0.000 0.424 327 K N 1.235 121.614 120.400 -0.036 0.000 1.980 327 K HA -0.149 4.169 4.320 -0.003 0.000 0.208 327 K C 2.119 178.717 176.600 -0.003 0.000 1.043 327 K CA 1.173 57.451 56.287 -0.015 0.000 0.938 327 K CB -0.078 32.405 32.500 -0.028 0.000 0.724 327 K HN -0.004 nan 8.250 nan 0.000 0.438 328 I N 0.880 121.438 120.570 -0.019 0.000 2.381 328 I HA -0.227 3.941 4.170 -0.003 0.000 0.255 328 I C 1.133 177.271 176.117 0.034 0.000 1.140 328 I CA 1.421 62.718 61.300 -0.004 0.000 1.404 328 I CB -0.336 37.647 38.000 -0.027 0.000 1.075 328 I HN 0.271 nan 8.210 nan 0.000 0.433 329 R N -0.649 119.898 120.500 0.078 0.000 2.753 329 R HA 0.316 4.654 4.340 -0.003 0.000 0.272 329 R C -1.226 175.189 176.300 0.192 0.000 1.034 329 R CA -0.766 55.405 56.100 0.119 0.000 0.869 329 R CB 1.113 31.501 30.300 0.147 0.000 1.264 329 R HN -0.123 nan 8.270 nan 0.000 0.481 330 K N 2.229 122.691 120.400 0.105 0.000 2.132 330 K HA 0.453 4.771 4.320 -0.003 0.000 0.241 330 K C -2.278 174.264 176.600 -0.097 0.000 1.000 330 K CA -1.860 54.471 56.287 0.073 0.000 0.911 330 K CB 0.934 33.429 32.500 -0.007 0.000 1.093 330 K HN 0.419 nan 8.250 nan 0.000 0.460 331 P HA 0.077 nan 4.420 nan 0.000 0.267 331 P C -0.254 176.432 177.300 -1.022 0.000 1.209 331 P CA 0.258 62.861 63.100 -0.828 0.000 0.763 331 P CB 0.725 32.111 31.700 -0.523 0.000 0.816 332 G N 1.806 109.544 108.800 -1.770 0.000 2.356 332 G HA2 0.311 4.269 3.960 -0.003 0.000 0.300 332 G HA3 0.311 4.269 3.960 -0.003 0.000 0.300 332 G C -1.719 172.652 174.900 -0.881 0.000 1.331 332 G CA -0.915 43.481 45.100 -1.173 0.000 0.905 332 G HN 0.285 nan 8.290 nan 0.000 0.587 333 F N 0.000 119.836 119.950 -0.190 0.000 2.286 333 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 333 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 333 F CB 0.000 39.005 39.000 0.009 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574