REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dbr_1_F 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N -0.533 119.822 120.400 -0.075 0.000 2.556 2 K HA 0.407 4.719 4.320 -0.014 0.000 0.201 2 K C -2.229 174.324 176.600 -0.078 0.000 1.423 2 K CA 0.230 56.482 56.287 -0.058 0.000 1.010 2 K CB -0.448 32.020 32.500 -0.054 0.000 1.409 2 K HN 0.339 nan 8.250 nan 0.000 0.538 3 P HA 0.055 nan 4.420 nan 0.000 0.268 3 P C -0.747 176.579 177.300 0.042 0.000 1.204 3 P CA 0.327 63.318 63.100 -0.181 0.000 0.768 3 P CB 0.460 31.955 31.700 -0.342 0.000 0.842 4 K N 2.146 122.558 120.400 0.020 0.000 2.263 4 K HA 0.398 4.710 4.320 -0.014 0.000 0.282 4 K C -0.548 176.164 176.600 0.186 0.000 1.089 4 K CA -0.647 55.705 56.287 0.110 0.000 0.907 4 K CB 1.143 33.664 32.500 0.036 0.000 1.148 4 K HN 0.192 nan 8.250 nan 0.000 0.470 5 V N 4.776 124.857 119.914 0.278 0.000 2.667 5 V HA 0.546 4.657 4.120 -0.014 0.000 0.308 5 V C -1.520 174.705 176.094 0.218 0.000 1.048 5 V CA -0.867 61.558 62.300 0.208 0.000 0.928 5 V CB 1.297 33.142 31.823 0.036 0.000 1.004 5 V HN 0.622 nan 8.190 nan 0.000 0.444 6 F N 6.750 126.713 119.950 0.022 0.000 2.493 6 F HA 0.679 5.197 4.527 -0.014 0.000 0.329 6 F C -0.479 175.321 175.800 0.000 0.000 1.126 6 F CA -1.188 56.827 58.000 0.024 0.000 0.937 6 F CB 1.431 40.455 39.000 0.040 0.000 1.146 6 F HN 0.396 nan 8.300 nan 0.000 0.442 7 I N 5.368 125.512 120.570 -0.710 0.000 2.321 7 I HA 0.187 4.349 4.170 -0.014 0.000 0.291 7 I C 1.055 176.589 176.117 -0.971 0.000 0.998 7 I CA -0.442 60.483 61.300 -0.625 0.000 1.227 7 I CB 1.875 39.655 38.000 -0.367 0.000 1.368 7 I HN 0.742 nan 8.210 nan 0.000 0.466 8 T N 2.031 116.189 114.554 -0.661 0.000 3.163 8 T HA 0.093 4.435 4.350 -0.014 0.000 0.260 8 T C 0.605 175.099 174.700 -0.343 0.000 1.156 8 T CA 0.388 62.184 62.100 -0.507 0.000 1.072 8 T CB -0.128 68.565 68.868 -0.292 0.000 0.937 8 T HN 0.611 nan 8.240 nan 0.000 0.528 9 R N 0.118 120.460 120.500 -0.264 0.000 2.753 9 R HA 0.290 4.622 4.340 -0.014 0.000 0.272 9 R C -1.881 174.342 176.300 -0.129 0.000 1.034 9 R CA -0.554 55.469 56.100 -0.128 0.000 0.869 9 R CB 0.923 31.139 30.300 -0.139 0.000 1.264 9 R HN 0.278 nan 8.270 nan 0.000 0.481 10 E N 4.299 124.473 120.200 -0.043 0.000 2.161 10 E HA 0.096 4.438 4.350 -0.014 0.000 0.263 10 E C -0.116 176.411 176.600 -0.122 0.000 1.185 10 E CA -0.214 56.150 56.400 -0.060 0.000 0.938 10 E CB 0.223 29.924 29.700 0.001 0.000 1.023 10 E HN 0.398 nan 8.360 nan 0.000 0.433 11 I N 2.548 122.992 120.570 -0.210 0.000 2.822 11 I HA 0.566 4.727 4.170 -0.014 0.000 0.312 11 I C -2.501 173.530 176.117 -0.144 0.000 1.011 11 I CA -2.754 58.368 61.300 -0.297 0.000 1.105 11 I CB 0.343 37.917 38.000 -0.709 0.000 1.291 11 I HN 0.293 nan 8.210 nan 0.000 0.474 12 P HA -0.072 nan 4.420 nan 0.000 0.264 12 P C 0.440 177.733 177.300 -0.011 0.000 1.156 12 P CA 0.599 63.704 63.100 0.010 0.000 0.756 12 P CB 0.515 32.259 31.700 0.074 0.000 0.764 13 E N 3.049 123.253 120.200 0.005 0.000 2.038 13 E HA -0.179 4.163 4.350 -0.014 0.000 0.195 13 E C 1.756 178.361 176.600 0.008 0.000 1.000 13 E CA 1.405 57.807 56.400 0.002 0.000 0.803 13 E CB -0.988 28.718 29.700 0.010 0.000 0.750 13 E HN 0.221 nan 8.360 nan 0.000 0.448 14 V N 0.061 119.987 119.914 0.021 0.000 2.353 14 V HA -0.340 3.772 4.120 -0.014 0.000 0.260 14 V C 1.904 178.013 176.094 0.024 0.000 1.091 14 V CA 2.787 65.103 62.300 0.027 0.000 1.088 14 V CB -0.895 30.950 31.823 0.038 0.000 0.672 14 V HN 0.473 nan 8.190 nan 0.000 0.455 15 G N -0.852 107.957 108.800 0.015 0.000 2.396 15 G HA2 -0.112 3.840 3.960 -0.014 0.000 0.214 15 G HA3 -0.112 3.840 3.960 -0.014 0.000 0.214 15 G C 1.481 176.373 174.900 -0.013 0.000 1.166 15 G CA 0.782 45.884 45.100 0.003 0.000 0.793 15 G HN 0.454 nan 8.290 nan 0.000 0.533 16 I N 1.275 121.831 120.570 -0.024 0.000 2.208 16 I HA -0.160 4.002 4.170 -0.014 0.000 0.245 16 I C 2.613 178.738 176.117 0.012 0.000 1.097 16 I CA 1.398 62.687 61.300 -0.018 0.000 1.363 16 I CB -0.770 37.218 38.000 -0.020 0.000 1.051 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 K N 0.071 120.482 120.400 0.018 0.000 2.057 17 K HA -0.129 4.183 4.320 -0.014 0.000 0.207 17 K C 2.125 178.752 176.600 0.045 0.000 1.049 17 K CA 1.289 57.595 56.287 0.031 0.000 0.931 17 K CB -0.169 32.347 32.500 0.026 0.000 0.714 17 K HN 0.270 nan 8.250 nan 0.000 0.440 18 M N 0.489 120.115 119.600 0.043 0.000 2.213 18 M HA -0.133 4.339 4.480 -0.014 0.000 0.263 18 M C 1.889 178.245 176.300 0.093 0.000 1.062 18 M CA 1.425 56.761 55.300 0.060 0.000 1.105 18 M CB -0.112 32.518 32.600 0.050 0.000 1.385 18 M HN 0.125 nan 8.290 nan 0.000 0.417 19 L N -1.116 120.155 121.223 0.081 0.000 2.298 19 L HA -0.034 4.298 4.340 -0.014 0.000 0.209 19 L C 2.118 179.111 176.870 0.205 0.000 1.084 19 L CA 0.443 55.367 54.840 0.139 0.000 0.816 19 L CB -0.445 41.604 42.059 -0.015 0.000 0.967 19 L HN 0.249 nan 8.230 nan 0.000 0.460 20 E N 0.961 121.235 120.200 0.124 0.000 2.048 20 E HA -0.271 4.071 4.350 -0.014 0.000 0.202 20 E C 0.791 177.465 176.600 0.123 0.000 1.021 20 E CA 1.782 58.252 56.400 0.115 0.000 0.825 20 E CB -0.122 29.621 29.700 0.072 0.000 0.756 20 E HN 0.549 nan 8.360 nan 0.000 0.454 21 D N -0.505 119.957 120.400 0.104 0.000 2.504 21 D HA -0.032 4.600 4.640 -0.014 0.000 0.243 21 D C 0.603 176.958 176.300 0.091 0.000 1.203 21 D CA 0.371 54.420 54.000 0.081 0.000 0.847 21 D CB 0.280 41.115 40.800 0.058 0.000 0.973 21 D HN 0.108 nan 8.370 nan 0.000 0.490 22 E N -1.036 119.253 120.200 0.149 0.000 2.701 22 E HA 0.157 4.498 4.350 -0.014 0.000 0.201 22 E C -0.282 176.325 176.600 0.012 0.000 0.961 22 E CA 0.221 56.692 56.400 0.118 0.000 1.659 22 E CB 0.566 30.435 29.700 0.282 0.000 1.970 22 E HN 0.161 nan 8.360 nan 0.000 1.021 23 F N 0.979 120.980 119.950 0.084 0.000 2.654 23 F HA 0.382 4.901 4.527 -0.014 0.000 0.334 23 F C 0.361 176.200 175.800 0.065 0.000 1.078 23 F CA -0.942 57.113 58.000 0.092 0.000 0.986 23 F CB 1.208 40.277 39.000 0.114 0.000 1.362 23 F HN -0.309 nan 8.300 nan 0.000 0.498 24 E N 1.416 121.779 120.200 0.271 0.000 1.998 24 E HA 0.368 4.710 4.350 -0.014 0.000 0.257 24 E C -1.344 175.364 176.600 0.181 0.000 1.038 24 E CA -0.305 56.194 56.400 0.165 0.000 0.869 24 E CB 0.546 30.312 29.700 0.109 0.000 1.135 24 E HN 0.379 nan 8.360 nan 0.000 0.430 25 V N 4.286 124.296 119.914 0.160 0.000 2.446 25 V HA 0.035 4.147 4.120 -0.014 0.000 0.276 25 V C 0.408 176.575 176.094 0.123 0.000 1.030 25 V CA 0.335 62.708 62.300 0.122 0.000 1.033 25 V CB 0.666 32.533 31.823 0.074 0.000 0.993 25 V HN 0.618 nan 8.190 nan 0.000 0.477 26 E N 4.320 124.629 120.200 0.181 0.000 2.158 26 E HA 0.590 4.932 4.350 -0.014 0.000 0.271 26 E C -1.551 175.187 176.600 0.230 0.000 0.911 26 E CA -0.569 55.989 56.400 0.264 0.000 0.767 26 E CB 1.922 31.870 29.700 0.414 0.000 1.120 26 E HN 0.504 nan 8.360 nan 0.000 0.405 27 V N 5.605 125.617 119.914 0.163 0.000 2.407 27 V HA 0.179 4.291 4.120 -0.014 0.000 0.291 27 V C -0.209 175.989 176.094 0.172 0.000 1.018 27 V CA -1.026 61.308 62.300 0.056 0.000 0.842 27 V CB 1.100 32.925 31.823 0.003 0.000 0.996 27 V HN 0.718 nan 8.190 nan 0.000 0.426 28 W N 4.392 125.684 121.300 -0.014 0.000 2.257 28 W HA 0.223 4.875 4.660 -0.013 0.000 0.337 28 W C 0.858 177.387 176.519 0.017 0.000 1.321 28 W CA 0.780 58.183 57.345 0.096 0.000 1.267 28 W CB 1.163 30.678 29.460 0.093 0.000 1.187 28 W HN 0.739 nan 8.180 nan 0.000 0.565 29 G N 3.489 112.193 108.800 -0.161 0.000 2.921 29 G HA2 -0.098 3.853 3.960 -0.014 0.000 0.213 29 G HA3 -0.098 3.853 3.960 -0.014 0.000 0.213 29 G C 0.123 175.033 174.900 0.016 0.000 1.143 29 G CA -0.208 44.862 45.100 -0.050 0.000 0.764 29 G HN 0.470 nan 8.290 nan 0.000 0.542 30 D N 0.694 121.078 120.400 -0.026 0.000 2.345 30 D HA 0.096 4.728 4.640 -0.014 0.000 0.247 30 D C 1.617 178.143 176.300 0.377 0.000 1.108 30 D CA -0.081 54.060 54.000 0.236 0.000 0.894 30 D CB 1.437 42.453 40.800 0.360 0.000 1.203 30 D HN 0.492 nan 8.370 nan 0.000 0.430 31 E N 2.548 122.873 120.200 0.209 0.000 2.072 31 E HA -0.118 4.224 4.350 -0.014 0.000 0.191 31 E C 0.144 176.828 176.600 0.139 0.000 0.985 31 E CA 0.737 57.226 56.400 0.148 0.000 0.801 31 E CB 0.091 29.848 29.700 0.095 0.000 0.750 31 E HN 0.272 nan 8.360 nan 0.000 0.452 32 K N 1.296 121.794 120.400 0.163 0.000 2.234 32 K HA 0.051 4.363 4.320 -0.014 0.000 0.251 32 K C 0.201 176.829 176.600 0.046 0.000 1.011 32 K CA -0.283 56.071 56.287 0.111 0.000 0.889 32 K CB 0.395 32.971 32.500 0.128 0.000 1.011 32 K HN -0.003 nan 8.250 nan 0.000 0.505 33 E N 0.706 120.883 120.200 -0.038 0.000 2.569 33 E HA 0.029 4.371 4.350 -0.014 0.000 0.258 33 E C -0.210 176.163 176.600 -0.379 0.000 1.390 33 E CA 0.135 56.425 56.400 -0.184 0.000 1.049 33 E CB 0.287 29.916 29.700 -0.119 0.000 1.009 33 E HN 0.402 nan 8.360 nan 0.000 0.580 34 I N 1.320 121.538 120.570 -0.587 0.000 2.328 34 I HA 0.307 4.469 4.170 -0.014 0.000 0.287 34 I C -2.368 173.539 176.117 -0.351 0.000 1.012 34 I CA -2.520 58.225 61.300 -0.925 0.000 1.195 34 I CB 1.195 38.467 38.000 -1.213 0.000 1.350 34 I HN 0.224 nan 8.210 nan 0.000 0.464 35 P HA 0.091 nan 4.420 nan 0.000 0.262 35 P C 0.173 177.462 177.300 -0.018 0.000 1.182 35 P CA 0.066 63.161 63.100 -0.009 0.000 0.761 35 P CB 0.452 32.206 31.700 0.091 0.000 0.795 36 R N 1.725 122.211 120.500 -0.022 0.000 2.226 36 R HA -0.244 4.088 4.340 -0.014 0.000 0.246 36 R C 1.589 177.893 176.300 0.007 0.000 1.161 36 R CA 1.253 57.342 56.100 -0.019 0.000 0.997 36 R CB -0.204 30.086 30.300 -0.015 0.000 0.870 36 R HN 0.544 nan 8.270 nan 0.000 0.465 37 E N 0.893 121.111 120.200 0.030 0.000 1.992 37 E HA -0.165 4.177 4.350 -0.014 0.000 0.202 37 E C 1.793 178.430 176.600 0.062 0.000 1.007 37 E CA 1.314 57.741 56.400 0.046 0.000 0.857 37 E CB -0.112 29.627 29.700 0.065 0.000 0.796 37 E HN 0.054 nan 8.360 nan 0.000 0.486 38 I N 0.846 121.489 120.570 0.122 0.000 2.423 38 I HA -0.203 3.959 4.170 -0.014 0.000 0.254 38 I C 2.375 178.560 176.117 0.115 0.000 1.151 38 I CA 0.791 62.189 61.300 0.164 0.000 1.421 38 I CB -1.226 37.003 38.000 0.382 0.000 1.079 38 I HN 0.239 nan 8.210 nan 0.000 0.431 39 L N 1.367 122.637 121.223 0.077 0.000 1.961 39 L HA -0.133 4.199 4.340 -0.014 0.000 0.210 39 L C 2.265 179.133 176.870 -0.004 0.000 1.072 39 L CA 1.796 56.657 54.840 0.036 0.000 0.749 39 L CB -0.825 41.233 42.059 -0.003 0.000 0.889 39 L HN 0.111 nan 8.230 nan 0.000 0.432 40 L N -0.397 120.822 121.223 -0.006 0.000 2.661 40 L HA -0.223 4.109 4.340 -0.014 0.000 0.236 40 L C 2.334 179.193 176.870 -0.019 0.000 1.176 40 L CA 1.250 56.081 54.840 -0.014 0.000 0.836 40 L CB -0.652 41.402 42.059 -0.008 0.000 0.960 40 L HN 0.421 nan 8.230 nan 0.000 0.455 41 K N -0.505 119.878 120.400 -0.029 0.000 2.329 41 K HA 0.017 4.329 4.320 -0.014 0.000 0.198 41 K C 2.021 178.565 176.600 -0.093 0.000 1.085 41 K CA -0.092 56.169 56.287 -0.043 0.000 0.961 41 K CB 0.380 32.864 32.500 -0.026 0.000 0.971 41 K HN -0.045 nan 8.250 nan 0.000 0.502 42 K N 0.939 121.240 120.400 -0.164 0.000 2.217 42 K HA -0.042 4.270 4.320 -0.014 0.000 0.202 42 K C 1.825 178.282 176.600 -0.238 0.000 1.051 42 K CA 1.330 57.416 56.287 -0.336 0.000 0.952 42 K CB 0.059 32.078 32.500 -0.802 0.000 0.736 42 K HN 0.236 nan 8.250 nan 0.000 0.453 43 V N -0.935 118.908 119.914 -0.119 0.000 3.510 43 V HA 0.024 4.135 4.120 -0.014 0.000 0.270 43 V C 1.630 177.716 176.094 -0.015 0.000 1.201 43 V CA 0.565 62.847 62.300 -0.030 0.000 1.166 43 V CB -0.360 31.468 31.823 0.008 0.000 0.825 43 V HN -0.033 nan 8.190 nan 0.000 0.484 44 K N 0.871 121.251 120.400 -0.033 0.000 2.025 44 K HA 0.020 4.331 4.320 -0.014 0.000 0.207 44 K C 1.405 177.998 176.600 -0.011 0.000 1.049 44 K CA 1.049 57.327 56.287 -0.015 0.000 0.933 44 K CB -0.131 32.356 32.500 -0.022 0.000 0.714 44 K HN 0.451 nan 8.250 nan 0.000 0.438 45 E N 1.496 121.681 120.200 -0.024 0.000 3.012 45 E HA 0.122 4.464 4.350 -0.014 0.000 0.228 45 E C -1.011 175.580 176.600 -0.015 0.000 1.184 45 E CA -0.280 56.108 56.400 -0.020 0.000 1.407 45 E CB 0.038 29.724 29.700 -0.024 0.000 1.438 45 E HN 0.025 nan 8.360 nan 0.000 0.435 46 V N -2.000 117.913 119.914 -0.002 0.000 2.925 46 V HA 0.515 4.627 4.120 -0.014 0.000 0.311 46 V C 0.447 176.537 176.094 -0.008 0.000 1.104 46 V CA -0.792 61.517 62.300 0.016 0.000 0.954 46 V CB 2.380 34.247 31.823 0.075 0.000 1.022 46 V HN -0.093 nan 8.190 nan 0.000 0.427 47 D N 1.945 122.300 120.400 -0.074 0.000 2.324 47 D HA 0.378 5.010 4.640 -0.014 0.000 0.212 47 D C 0.746 177.094 176.300 0.081 0.000 0.984 47 D CA 1.510 55.388 54.000 -0.204 0.000 0.885 47 D CB 1.257 41.492 40.800 -0.940 0.000 0.996 47 D HN 0.923 nan 8.370 nan 0.000 0.505 48 A N 0.589 123.519 122.820 0.183 0.000 2.401 48 A HA 0.689 5.001 4.320 -0.014 0.000 0.310 48 A C -1.314 176.349 177.584 0.131 0.000 1.075 48 A CA -0.504 51.679 52.037 0.244 0.000 0.746 48 A CB 1.820 21.047 19.000 0.379 0.000 1.277 48 A HN 0.127 nan 8.150 nan 0.000 0.425 49 L N 2.521 123.794 121.223 0.084 0.000 2.404 49 L HA 0.497 4.829 4.340 -0.014 0.000 0.272 49 L C -1.330 175.539 176.870 -0.003 0.000 0.980 49 L CA -0.785 54.093 54.840 0.062 0.000 0.836 49 L CB 1.928 44.037 42.059 0.083 0.000 1.238 49 L HN 0.505 nan 8.230 nan 0.000 0.408 50 V N 3.096 122.973 119.914 -0.062 0.000 2.364 50 V HA 0.429 4.541 4.120 -0.014 0.000 0.272 50 V C 0.476 176.506 176.094 -0.107 0.000 1.036 50 V CA -0.280 61.965 62.300 -0.091 0.000 0.880 50 V CB 1.220 32.950 31.823 -0.156 0.000 0.991 50 V HN 0.851 nan 8.190 nan 0.000 0.460 51 T N 3.273 117.800 114.554 -0.045 0.000 2.930 51 T HA 0.765 5.107 4.350 -0.014 0.000 0.290 51 T C -0.418 174.282 174.700 0.001 0.000 1.052 51 T CA -1.043 61.027 62.100 -0.049 0.000 1.017 51 T CB 1.993 70.841 68.868 -0.033 0.000 1.137 51 T HN 0.231 nan 8.240 nan 0.000 0.511 52 M N 1.716 121.302 119.600 -0.023 0.000 2.494 52 M HA 0.380 4.852 4.480 -0.014 0.000 0.300 52 M C 0.906 177.215 176.300 0.014 0.000 1.189 52 M CA -1.275 54.036 55.300 0.019 0.000 0.982 52 M CB 0.472 33.061 32.600 -0.019 0.000 1.534 52 M HN 0.529 nan 8.290 nan 0.000 0.488 53 L N 0.117 121.354 121.223 0.023 0.000 2.265 53 L HA -0.079 4.253 4.340 -0.014 0.000 0.215 53 L C 2.219 179.107 176.870 0.029 0.000 1.117 53 L CA 1.338 56.196 54.840 0.030 0.000 0.782 53 L CB -1.762 40.321 42.059 0.039 0.000 0.914 53 L HN 0.678 nan 8.230 nan 0.000 0.441 54 S N -1.225 114.482 115.700 0.011 0.000 2.355 54 S HA -0.077 4.385 4.470 -0.014 0.000 0.222 54 S C 0.787 175.375 174.600 -0.020 0.000 1.031 54 S CA 0.630 58.832 58.200 0.003 0.000 0.993 54 S CB -0.249 62.941 63.200 -0.018 0.000 0.859 54 S HN 0.398 nan 8.310 nan 0.000 0.453 55 E N 1.204 121.376 120.200 -0.047 0.000 2.398 55 E HA 0.203 4.545 4.350 -0.014 0.000 0.263 55 E C 0.122 176.698 176.600 -0.039 0.000 1.046 55 E CA 0.207 56.570 56.400 -0.061 0.000 0.908 55 E CB 0.351 30.000 29.700 -0.085 0.000 0.963 55 E HN 0.148 nan 8.360 nan 0.000 0.431 56 R N 2.770 123.242 120.500 -0.046 0.000 2.265 56 R HA 0.299 4.631 4.340 -0.014 0.000 0.328 56 R C -0.961 175.291 176.300 -0.081 0.000 0.969 56 R CA -0.675 55.402 56.100 -0.039 0.000 0.832 56 R CB 0.299 30.585 30.300 -0.024 0.000 1.139 56 R HN 0.385 nan 8.270 nan 0.000 0.457 57 I N 5.723 126.235 120.570 -0.097 0.000 2.268 57 I HA 0.121 4.283 4.170 -0.014 0.000 0.290 57 I C -0.254 175.717 176.117 -0.243 0.000 1.125 57 I CA -0.313 60.848 61.300 -0.231 0.000 1.236 57 I CB 0.472 38.338 38.000 -0.224 0.000 1.469 57 I HN 0.623 nan 8.210 nan 0.000 0.512 58 D N 3.225 123.500 120.400 -0.207 0.000 2.567 58 D HA 0.234 4.866 4.640 -0.014 0.000 0.275 58 D C 1.178 177.472 176.300 -0.009 0.000 1.195 58 D CA -0.762 53.211 54.000 -0.045 0.000 1.087 58 D CB 0.597 41.399 40.800 0.003 0.000 1.165 58 D HN 0.131 nan 8.370 nan 0.000 0.609 59 K N -0.578 119.934 120.400 0.186 0.000 2.147 59 K HA -0.228 4.084 4.320 -0.014 0.000 0.205 59 K C 1.751 178.451 176.600 0.167 0.000 1.049 59 K CA 1.329 57.791 56.287 0.293 0.000 0.936 59 K CB -0.015 32.592 32.500 0.178 0.000 0.722 59 K HN 0.542 nan 8.250 nan 0.000 0.446 60 E N 0.318 120.551 120.200 0.056 0.000 2.110 60 E HA -0.157 4.185 4.350 -0.014 0.000 0.193 60 E C 1.731 178.329 176.600 -0.003 0.000 0.988 60 E CA 1.490 57.907 56.400 0.027 0.000 0.804 60 E CB 0.136 29.839 29.700 0.005 0.000 0.745 60 E HN 0.271 nan 8.360 nan 0.000 0.458 61 V N -0.464 119.392 119.914 -0.097 0.000 2.453 61 V HA -0.163 3.948 4.120 -0.014 0.000 0.247 61 V C 2.046 178.084 176.094 -0.093 0.000 1.048 61 V CA 1.194 63.405 62.300 -0.148 0.000 1.049 61 V CB -0.945 30.708 31.823 -0.283 0.000 0.672 61 V HN 0.135 nan 8.190 nan 0.000 0.457 62 F N 1.361 121.327 119.950 0.026 0.000 2.269 62 F HA -0.053 4.466 4.527 -0.014 0.000 0.301 62 F C 2.431 178.247 175.800 0.027 0.000 1.082 62 F CA 1.420 59.437 58.000 0.029 0.000 1.360 62 F CB -0.621 38.395 39.000 0.026 0.000 1.041 62 F HN 0.254 nan 8.300 nan 0.000 0.512 63 E N -0.544 119.768 120.200 0.186 0.000 2.122 63 E HA -0.113 4.228 4.350 -0.014 0.000 0.190 63 E C 1.511 178.156 176.600 0.075 0.000 0.977 63 E CA 0.810 57.279 56.400 0.115 0.000 0.820 63 E CB -0.229 29.524 29.700 0.088 0.000 0.770 63 E HN 0.336 nan 8.360 nan 0.000 0.462 64 N N 0.256 118.988 118.700 0.053 0.000 2.494 64 N HA 0.018 4.750 4.740 -0.014 0.000 0.182 64 N C -0.361 175.171 175.510 0.037 0.000 1.076 64 N CA 0.371 53.440 53.050 0.031 0.000 0.908 64 N CB 0.571 39.064 38.487 0.010 0.000 0.967 64 N HN -0.006 nan 8.380 nan 0.000 0.449 65 A N 0.812 123.670 122.820 0.063 0.000 2.412 65 A HA 0.349 4.661 4.320 -0.014 0.000 0.334 65 A C -1.632 176.010 177.584 0.097 0.000 1.419 65 A CA -1.199 50.883 52.037 0.075 0.000 0.930 65 A CB 0.682 19.735 19.000 0.089 0.000 1.149 65 A HN 0.031 nan 8.150 nan 0.000 0.515 66 P HA -0.011 nan 4.420 nan 0.000 0.226 66 P C 0.740 178.085 177.300 0.075 0.000 1.161 66 P CA 0.916 64.058 63.100 0.070 0.000 0.804 66 P CB 0.420 32.148 31.700 0.047 0.000 0.829 67 K N -0.751 119.687 120.400 0.064 0.000 2.334 67 K HA 0.113 4.425 4.320 -0.014 0.000 0.195 67 K C 0.774 177.430 176.600 0.093 0.000 1.045 67 K CA -0.380 55.942 56.287 0.058 0.000 1.004 67 K CB -0.233 32.270 32.500 0.005 0.000 0.837 67 K HN 0.001 nan 8.250 nan 0.000 0.510 68 L N 2.824 124.113 121.223 0.111 0.000 2.745 68 L HA -0.104 4.227 4.340 -0.014 0.000 0.273 68 L C 0.847 177.841 176.870 0.207 0.000 1.156 68 L CA 0.698 55.628 54.840 0.151 0.000 0.982 68 L CB 0.078 42.230 42.059 0.155 0.000 1.295 68 L HN 0.068 nan 8.230 nan 0.000 0.483 69 R N 4.577 125.243 120.500 0.278 0.000 2.175 69 R HA 0.348 4.680 4.340 -0.014 0.000 0.202 69 R C 0.097 176.409 176.300 0.020 0.000 1.018 69 R CA 0.216 56.509 56.100 0.322 0.000 1.029 69 R CB 0.614 31.343 30.300 0.715 0.000 0.959 69 R HN 0.611 nan 8.270 nan 0.000 0.480 70 I N 0.758 121.271 120.570 -0.094 0.000 2.656 70 I HA 0.273 4.435 4.170 -0.014 0.000 0.292 70 I C -1.577 174.508 176.117 -0.052 0.000 1.144 70 I CA -0.909 60.212 61.300 -0.299 0.000 1.038 70 I CB 2.477 39.925 38.000 -0.920 0.000 1.244 70 I HN -0.309 nan 8.210 nan 0.000 0.420 71 V N 6.904 126.814 119.914 -0.007 0.000 2.378 71 V HA 0.594 4.706 4.120 -0.014 0.000 0.288 71 V C 0.251 176.353 176.094 0.013 0.000 1.016 71 V CA -0.543 61.775 62.300 0.031 0.000 0.840 71 V CB 1.377 33.246 31.823 0.078 0.000 0.994 71 V HN 0.786 nan 8.190 nan 0.000 0.431 72 A N 4.010 126.831 122.820 0.003 0.000 2.294 72 A HA 0.543 4.855 4.320 -0.014 0.000 0.316 72 A C 0.028 177.636 177.584 0.040 0.000 1.359 72 A CA -0.345 51.700 52.037 0.013 0.000 0.956 72 A CB -0.182 18.813 19.000 -0.009 0.000 1.155 72 A HN 0.790 nan 8.150 nan 0.000 0.544 73 N N 1.345 120.082 118.700 0.062 0.000 2.408 73 N HA 0.116 4.848 4.740 -0.014 0.000 0.257 73 N C -0.518 175.058 175.510 0.109 0.000 1.064 73 N CA -0.022 53.076 53.050 0.081 0.000 0.952 73 N CB 0.148 38.689 38.487 0.090 0.000 1.093 73 N HN 0.590 nan 8.380 nan 0.000 0.490 74 Y N 3.839 124.123 120.300 -0.028 0.000 2.889 74 Y HA 0.350 4.892 4.550 -0.014 0.000 0.367 74 Y C -0.142 175.740 175.900 -0.030 0.000 1.197 74 Y CA -0.071 58.008 58.100 -0.035 0.000 1.993 74 Y CB -0.580 37.847 38.460 -0.056 0.000 2.112 74 Y HN 0.626 nan 8.280 nan 0.000 0.413 75 A N 1.112 123.853 122.820 -0.131 0.000 2.522 75 A HA 0.287 4.599 4.320 -0.014 0.000 0.291 75 A C -0.742 176.804 177.584 -0.063 0.000 1.039 75 A CA -0.199 51.748 52.037 -0.150 0.000 0.643 75 A CB 0.081 19.031 19.000 -0.084 0.000 1.310 75 A HN 0.248 nan 8.150 nan 0.000 0.436 76 V N 0.418 120.294 119.914 -0.064 0.000 2.878 76 V HA 0.331 4.443 4.120 -0.014 0.000 0.250 76 V C 1.216 177.296 176.094 -0.022 0.000 1.075 76 V CA 1.942 64.232 62.300 -0.017 0.000 1.096 76 V CB -0.188 31.612 31.823 -0.038 0.000 0.724 76 V HN 1.578 nan 8.190 nan 0.000 0.467 77 G N -0.675 108.071 108.800 -0.090 0.000 2.444 77 G HA2 0.358 4.310 3.960 -0.014 0.000 0.268 77 G HA3 0.358 4.310 3.960 -0.014 0.000 0.268 77 G C -0.364 174.455 174.900 -0.133 0.000 1.203 77 G CA 0.230 45.189 45.100 -0.235 0.000 0.835 77 G HN 0.615 nan 8.290 nan 0.000 0.543 78 Y N -1.376 118.931 120.300 0.012 0.000 2.717 78 Y HA 0.238 4.780 4.550 -0.014 0.000 0.250 78 Y C 1.286 177.200 175.900 0.024 0.000 1.149 78 Y CA -0.538 57.573 58.100 0.018 0.000 1.211 78 Y CB -0.209 38.262 38.460 0.019 0.000 1.289 78 Y HN 0.510 nan 8.280 nan 0.000 0.552 79 D N 0.750 121.129 120.400 -0.035 0.000 2.384 79 D HA -0.191 4.440 4.640 -0.014 0.000 0.222 79 D C 0.641 176.977 176.300 0.060 0.000 0.976 79 D CA 1.010 55.026 54.000 0.027 0.000 0.915 79 D CB -0.234 40.541 40.800 -0.042 0.000 0.896 79 D HN 0.642 nan 8.370 nan 0.000 0.523 80 N N 0.900 119.637 118.700 0.063 0.000 2.336 80 N HA 0.023 4.755 4.740 -0.014 0.000 0.189 80 N C 0.333 175.880 175.510 0.062 0.000 1.113 80 N CA -0.064 53.017 53.050 0.051 0.000 0.858 80 N CB 0.560 39.070 38.487 0.037 0.000 0.970 80 N HN 0.272 nan 8.380 nan 0.000 0.471 81 I N 0.335 120.971 120.570 0.110 0.000 2.545 81 I HA 0.130 4.292 4.170 -0.014 0.000 0.292 81 I C -0.736 175.479 176.117 0.162 0.000 1.040 81 I CA -0.861 60.515 61.300 0.126 0.000 1.068 81 I CB 2.407 40.495 38.000 0.146 0.000 1.251 81 I HN -0.179 nan 8.210 nan 0.000 0.424 82 D N 6.673 127.191 120.400 0.197 0.000 2.483 82 D HA 0.245 4.877 4.640 -0.014 0.000 0.220 82 D C 1.148 177.553 176.300 0.175 0.000 1.173 82 D CA 0.041 54.155 54.000 0.189 0.000 0.964 82 D CB 0.726 41.659 40.800 0.222 0.000 1.046 82 D HN 0.458 nan 8.370 nan 0.000 0.517 83 I N 2.219 122.847 120.570 0.096 0.000 2.208 83 I HA -0.295 3.866 4.170 -0.014 0.000 0.245 83 I C 2.051 178.140 176.117 -0.046 0.000 1.097 83 I CA 0.993 62.297 61.300 0.006 0.000 1.363 83 I CB 0.050 38.007 38.000 -0.071 0.000 1.051 83 I HN 0.386 nan 8.210 nan 0.000 0.413 84 E N 0.643 120.827 120.200 -0.026 0.000 2.038 84 E HA -0.315 4.027 4.350 -0.014 0.000 0.195 84 E C 2.004 178.546 176.600 -0.097 0.000 1.000 84 E CA 1.714 58.083 56.400 -0.051 0.000 0.803 84 E CB -0.213 29.474 29.700 -0.021 0.000 0.750 84 E HN 0.381 nan 8.360 nan 0.000 0.448 85 E N 0.983 121.128 120.200 -0.092 0.000 2.268 85 E HA -0.118 4.223 4.350 -0.014 0.000 0.195 85 E C 1.683 177.969 176.600 -0.523 0.000 0.995 85 E CA 1.187 57.467 56.400 -0.201 0.000 0.836 85 E CB -0.074 29.589 29.700 -0.061 0.000 0.763 85 E HN 0.258 nan 8.360 nan 0.000 0.491 86 A N -0.483 122.040 122.820 -0.494 0.000 1.874 86 A HA -0.052 4.259 4.320 -0.014 0.000 0.214 86 A C 2.418 179.806 177.584 -0.327 0.000 1.189 86 A CA 1.613 53.282 52.037 -0.614 0.000 0.615 86 A CB -0.883 18.018 19.000 -0.165 0.000 0.830 86 A HN 0.330 nan 8.150 nan 0.000 0.443 87 T N -0.075 114.348 114.554 -0.219 0.000 2.720 87 T HA -0.162 4.180 4.350 -0.014 0.000 0.268 87 T C 1.978 176.583 174.700 -0.157 0.000 1.037 87 T CA 1.743 63.734 62.100 -0.182 0.000 1.144 87 T CB -0.204 68.571 68.868 -0.156 0.000 0.864 87 T HN 0.572 nan 8.240 nan 0.000 0.444 88 K N 0.928 121.232 120.400 -0.160 0.000 2.063 88 K HA -0.085 4.227 4.320 -0.014 0.000 0.208 88 K C 2.167 178.697 176.600 -0.117 0.000 1.048 88 K CA 1.230 57.443 56.287 -0.123 0.000 0.928 88 K CB -0.032 32.397 32.500 -0.119 0.000 0.713 88 K HN 0.181 nan 8.250 nan 0.000 0.442 89 R N -0.816 119.578 120.500 -0.178 0.000 2.323 89 R HA 0.015 4.347 4.340 -0.014 0.000 0.198 89 R C 0.983 177.253 176.300 -0.049 0.000 0.988 89 R CA 0.582 56.605 56.100 -0.129 0.000 1.041 89 R CB 0.190 30.360 30.300 -0.217 0.000 0.926 89 R HN 0.580 nan 8.270 nan 0.000 0.476 90 G N 1.457 110.226 108.800 -0.052 0.000 2.184 90 G HA2 -0.296 3.656 3.960 -0.014 0.000 0.264 90 G HA3 -0.296 3.656 3.960 -0.014 0.000 0.264 90 G C 0.321 175.290 174.900 0.115 0.000 0.975 90 G CA -0.050 45.067 45.100 0.029 0.000 0.642 90 G HN 0.302 nan 8.290 nan 0.000 0.536 91 I N 1.114 121.710 120.570 0.043 0.000 2.533 91 I HA 0.189 4.350 4.170 -0.014 0.000 0.284 91 I C 0.562 176.732 176.117 0.088 0.000 1.109 91 I CA -0.581 60.791 61.300 0.120 0.000 1.412 91 I CB 0.246 38.298 38.000 0.087 0.000 1.396 91 I HN 0.016 nan 8.210 nan 0.000 0.543 92 Y N 5.719 125.956 120.300 -0.106 0.000 2.377 92 Y HA 0.273 4.815 4.550 -0.013 0.000 0.330 92 Y C 0.290 176.115 175.900 -0.125 0.000 1.108 92 Y CA -0.364 57.653 58.100 -0.138 0.000 1.308 92 Y CB 0.861 39.167 38.460 -0.257 0.000 1.216 92 Y HN 0.172 nan 8.280 nan 0.000 0.518 93 V N 3.701 123.624 119.914 0.015 0.000 2.444 93 V HA 0.466 4.578 4.120 -0.014 0.000 0.294 93 V C -0.163 175.926 176.094 -0.009 0.000 1.022 93 V CA -0.879 61.425 62.300 0.007 0.000 0.850 93 V CB 1.539 33.357 31.823 -0.008 0.000 0.992 93 V HN 0.870 nan 8.190 nan 0.000 0.426 94 T N 1.632 116.196 114.554 0.016 0.000 2.932 94 T HA 0.725 5.067 4.350 -0.014 0.000 0.289 94 T C -0.523 174.206 174.700 0.049 0.000 1.039 94 T CA -0.835 61.281 62.100 0.026 0.000 1.024 94 T CB 2.365 71.254 68.868 0.034 0.000 1.090 94 T HN 0.689 nan 8.240 nan 0.000 0.496 95 N N -0.480 118.256 118.700 0.060 0.000 3.038 95 N HA 0.443 5.175 4.740 -0.014 0.000 0.307 95 N C -0.975 174.559 175.510 0.040 0.000 1.441 95 N CA -0.803 52.295 53.050 0.079 0.000 0.772 95 N CB 1.215 39.800 38.487 0.165 0.000 1.651 95 N HN 0.814 nan 8.380 nan 0.000 0.593 96 T N -2.237 112.320 114.554 0.005 0.000 3.332 96 T HA 0.440 4.782 4.350 -0.014 0.000 0.385 96 T C -2.744 171.936 174.700 -0.032 0.000 1.695 96 T CA -1.387 60.692 62.100 -0.035 0.000 1.397 96 T CB 0.382 69.174 68.868 -0.127 0.000 1.100 96 T HN 0.385 nan 8.240 nan 0.000 0.669 97 P HA 0.336 nan 4.420 nan 0.000 0.279 97 P C 0.084 177.378 177.300 -0.010 0.000 1.252 97 P CA 0.179 63.279 63.100 0.000 0.000 0.811 97 P CB 1.128 32.843 31.700 0.025 0.000 1.035 98 D N -1.049 119.343 120.400 -0.014 0.000 3.737 98 D HA -0.214 4.418 4.640 -0.014 0.000 0.202 98 D C 1.562 177.849 176.300 -0.021 0.000 1.425 98 D CA 2.328 56.320 54.000 -0.015 0.000 2.310 98 D CB -1.721 39.075 40.800 -0.006 0.000 1.268 98 D HN 0.381 nan 8.370 nan 0.000 0.410 99 V N 0.422 120.322 119.914 -0.024 0.000 2.660 99 V HA -0.187 3.925 4.120 -0.014 0.000 0.257 99 V C 2.154 178.224 176.094 -0.040 0.000 1.088 99 V CA 2.538 64.822 62.300 -0.027 0.000 1.106 99 V CB -0.887 30.918 31.823 -0.030 0.000 0.686 99 V HN 0.395 nan 8.190 nan 0.000 0.481 100 L N -3.047 118.143 121.223 -0.054 0.000 2.858 100 L HA 0.470 4.802 4.340 -0.014 0.000 0.251 100 L C 1.795 178.637 176.870 -0.047 0.000 1.149 100 L CA 0.697 55.499 54.840 -0.063 0.000 0.955 100 L CB -1.311 40.688 42.059 -0.099 0.000 1.289 100 L HN -0.011 nan 8.230 nan 0.000 0.542 101 T N 0.518 115.050 114.554 -0.036 0.000 2.624 101 T HA -0.200 4.141 4.350 -0.014 0.000 0.268 101 T C 1.395 176.081 174.700 -0.024 0.000 1.041 101 T CA 2.395 64.478 62.100 -0.028 0.000 1.159 101 T CB -0.257 68.597 68.868 -0.023 0.000 0.863 101 T HN 0.461 nan 8.240 nan 0.000 0.434 102 D N 0.842 121.229 120.400 -0.022 0.000 2.178 102 D HA 0.020 4.652 4.640 -0.014 0.000 0.202 102 D C 2.342 178.631 176.300 -0.018 0.000 0.974 102 D CA 1.053 55.042 54.000 -0.019 0.000 0.841 102 D CB -0.354 40.436 40.800 -0.016 0.000 0.953 102 D HN 0.411 nan 8.370 nan 0.000 0.478 103 A N 0.650 123.454 122.820 -0.026 0.000 1.877 103 A HA -0.173 4.138 4.320 -0.014 0.000 0.216 103 A C 2.401 179.969 177.584 -0.026 0.000 1.186 103 A CA 2.138 54.155 52.037 -0.033 0.000 0.620 103 A CB -0.937 18.032 19.000 -0.052 0.000 0.822 103 A HN 0.197 nan 8.150 nan 0.000 0.443 104 T N 0.258 114.796 114.554 -0.028 0.000 2.746 104 T HA 0.016 4.357 4.350 -0.014 0.000 0.267 104 T C 2.190 176.888 174.700 -0.003 0.000 1.039 104 T CA 1.533 63.621 62.100 -0.020 0.000 1.142 104 T CB -0.423 68.429 68.868 -0.026 0.000 0.866 104 T HN 0.590 nan 8.240 nan 0.000 0.444 105 A N 1.699 124.521 122.820 0.005 0.000 1.930 105 A HA -0.108 4.204 4.320 -0.014 0.000 0.217 105 A C 2.065 179.688 177.584 0.064 0.000 1.175 105 A CA 1.620 53.678 52.037 0.035 0.000 0.627 105 A CB -0.609 18.401 19.000 0.017 0.000 0.815 105 A HN 0.329 nan 8.150 nan 0.000 0.443 106 D N -0.444 119.973 120.400 0.028 0.000 2.084 106 D HA -0.136 4.496 4.640 -0.014 0.000 0.194 106 D C 1.796 178.130 176.300 0.057 0.000 0.990 106 D CA 1.229 55.250 54.000 0.035 0.000 0.826 106 D CB -0.338 40.468 40.800 0.009 0.000 0.971 106 D HN 0.318 nan 8.370 nan 0.000 0.453 107 L N 0.431 121.669 121.223 0.024 0.000 2.093 107 L HA -0.031 4.301 4.340 -0.014 0.000 0.208 107 L C 2.050 178.921 176.870 0.002 0.000 1.085 107 L CA 1.456 56.301 54.840 0.008 0.000 0.755 107 L CB -0.659 41.393 42.059 -0.011 0.000 0.904 107 L HN -0.005 nan 8.230 nan 0.000 0.435 108 A N -0.832 121.995 122.820 0.013 0.000 1.873 108 A HA -0.282 4.030 4.320 -0.014 0.000 0.218 108 A C 2.161 179.703 177.584 -0.071 0.000 1.193 108 A CA 2.212 54.234 52.037 -0.026 0.000 0.629 108 A CB -1.223 17.783 19.000 0.010 0.000 0.826 108 A HN 0.440 nan 8.150 nan 0.000 0.447 109 F N -0.128 119.745 119.950 -0.128 0.000 2.407 109 F HA 0.053 4.572 4.527 -0.013 0.000 0.299 109 F C 2.567 178.271 175.800 -0.160 0.000 1.097 109 F CA 0.676 58.564 58.000 -0.187 0.000 1.422 109 F CB -0.086 38.802 39.000 -0.187 0.000 1.067 109 F HN 0.271 nan 8.300 nan 0.000 0.539 110 A N -0.312 122.535 122.820 0.045 0.000 1.897 110 A HA -0.073 4.238 4.320 -0.014 0.000 0.215 110 A C 2.177 179.733 177.584 -0.045 0.000 1.181 110 A CA 1.093 53.136 52.037 0.011 0.000 0.620 110 A CB -0.817 18.192 19.000 0.016 0.000 0.821 110 A HN 0.359 nan 8.150 nan 0.000 0.443 111 L N -0.750 120.430 121.223 -0.070 0.000 2.156 111 L HA -0.070 4.262 4.340 -0.014 0.000 0.208 111 L C 2.540 179.334 176.870 -0.127 0.000 1.095 111 L CA 0.938 55.728 54.840 -0.084 0.000 0.770 111 L CB -0.302 41.707 42.059 -0.083 0.000 0.914 111 L HN 0.514 nan 8.230 nan 0.000 0.439 112 L N -0.546 120.536 121.223 -0.235 0.000 2.072 112 L HA -0.190 4.142 4.340 -0.014 0.000 0.205 112 L C 2.387 179.074 176.870 -0.305 0.000 1.079 112 L CA 1.253 55.881 54.840 -0.352 0.000 0.752 112 L CB 0.045 41.658 42.059 -0.743 0.000 0.906 112 L HN 0.177 nan 8.230 nan 0.000 0.436 113 L N -0.325 120.738 121.223 -0.267 0.000 2.044 113 L HA -0.097 4.235 4.340 -0.014 0.000 0.205 113 L C 2.849 179.676 176.870 -0.071 0.000 1.075 113 L CA 1.063 55.810 54.840 -0.154 0.000 0.747 113 L CB -0.742 41.272 42.059 -0.075 0.000 0.903 113 L HN 0.295 nan 8.230 nan 0.000 0.435 114 A N -0.633 122.153 122.820 -0.056 0.000 1.940 114 A HA -0.207 4.105 4.320 -0.014 0.000 0.219 114 A C 2.338 179.898 177.584 -0.040 0.000 1.176 114 A CA 2.423 54.440 52.037 -0.034 0.000 0.631 114 A CB -0.846 18.140 19.000 -0.023 0.000 0.814 114 A HN 0.406 nan 8.150 nan 0.000 0.446 115 T N -0.293 114.234 114.554 -0.046 0.000 2.851 115 T HA 0.147 4.489 4.350 -0.014 0.000 0.262 115 T C 2.209 176.877 174.700 -0.053 0.000 1.043 115 T CA 1.178 63.259 62.100 -0.032 0.000 1.140 115 T CB -0.291 68.570 68.868 -0.011 0.000 0.872 115 T HN 0.561 nan 8.240 nan 0.000 0.446 116 A N 1.390 124.215 122.820 0.007 0.000 2.015 116 A HA 0.004 4.315 4.320 -0.014 0.000 0.219 116 A C 1.980 179.513 177.584 -0.085 0.000 1.163 116 A CA 0.971 53.071 52.037 0.104 0.000 0.646 116 A CB -0.050 19.110 19.000 0.267 0.000 0.806 116 A HN 0.158 nan 8.150 nan 0.000 0.448 117 R N -0.643 119.779 120.500 -0.130 0.000 2.613 117 R HA 0.136 4.468 4.340 -0.014 0.000 0.361 117 R C -0.678 175.588 176.300 -0.056 0.000 1.072 117 R CA -0.261 55.776 56.100 -0.105 0.000 1.089 117 R CB -0.475 29.833 30.300 0.012 0.000 1.343 117 R HN 0.676 nan 8.270 nan 0.000 0.571 118 H N -0.698 118.404 119.070 0.053 0.000 2.713 118 H HA -0.126 4.422 4.556 -0.014 0.000 0.311 118 H C 1.287 176.595 175.328 -0.034 0.000 1.175 118 H CA 0.661 56.735 56.048 0.043 0.000 1.143 118 H CB -2.047 27.795 29.762 0.134 0.000 1.434 118 H HN -0.026 nan 8.280 nan 0.000 0.418 119 V N -0.130 119.799 119.914 0.023 0.000 2.270 119 V HA -0.232 3.879 4.120 -0.014 0.000 0.245 119 V C 2.506 178.592 176.094 -0.014 0.000 1.043 119 V CA 1.821 64.110 62.300 -0.019 0.000 1.014 119 V CB -0.396 31.418 31.823 -0.015 0.000 0.645 119 V HN 0.345 nan 8.190 nan 0.000 0.447 120 V N 0.142 120.063 119.914 0.013 0.000 2.295 120 V HA -0.307 3.805 4.120 -0.014 0.000 0.246 120 V C 2.418 178.534 176.094 0.036 0.000 1.049 120 V CA 2.460 64.770 62.300 0.017 0.000 1.024 120 V CB -0.746 31.087 31.823 0.017 0.000 0.648 120 V HN 0.572 nan 8.190 nan 0.000 0.447 121 K N 0.441 120.885 120.400 0.074 0.000 2.097 121 K HA -0.150 4.162 4.320 -0.014 0.000 0.206 121 K C 2.029 178.693 176.600 0.107 0.000 1.049 121 K CA 1.691 58.046 56.287 0.113 0.000 0.933 121 K CB -0.513 32.092 32.500 0.176 0.000 0.717 121 K HN 0.511 nan 8.250 nan 0.000 0.442 122 G N 0.522 109.291 108.800 -0.050 0.000 2.572 122 G HA2 -0.200 3.752 3.960 -0.014 0.000 0.216 122 G HA3 -0.200 3.752 3.960 -0.014 0.000 0.216 122 G C 1.171 175.988 174.900 -0.138 0.000 1.133 122 G CA 0.487 45.384 45.100 -0.338 0.000 0.791 122 G HN 0.395 nan 8.290 nan 0.000 0.538 123 D N 0.533 120.904 120.400 -0.048 0.000 2.162 123 D HA -0.045 4.587 4.640 -0.014 0.000 0.205 123 D C 2.355 178.678 176.300 0.039 0.000 0.964 123 D CA 0.327 54.317 54.000 -0.017 0.000 0.847 123 D CB 0.042 40.836 40.800 -0.009 0.000 0.988 123 D HN 0.273 nan 8.370 nan 0.000 0.480 124 R N -0.665 119.880 120.500 0.074 0.000 2.092 124 R HA -0.146 4.185 4.340 -0.014 0.000 0.231 124 R C 2.308 178.706 176.300 0.164 0.000 1.119 124 R CA 0.811 56.971 56.100 0.100 0.000 0.970 124 R CB -0.452 29.907 30.300 0.099 0.000 0.864 124 R HN 0.116 nan 8.270 nan 0.000 0.440 125 F N 0.370 120.340 119.950 0.034 0.000 2.171 125 F HA -0.151 4.369 4.527 -0.013 0.000 0.300 125 F C 1.716 177.591 175.800 0.125 0.000 1.090 125 F CA 1.230 59.282 58.000 0.085 0.000 1.293 125 F CB -0.214 38.863 39.000 0.128 0.000 1.013 125 F HN -0.187 nan 8.300 nan 0.000 0.486 126 V N 0.456 120.373 119.914 0.006 0.000 2.283 126 V HA -0.132 3.980 4.120 -0.014 0.000 0.239 126 V C 2.491 178.623 176.094 0.064 0.000 1.035 126 V CA 1.715 64.026 62.300 0.018 0.000 1.018 126 V CB -0.695 31.124 31.823 -0.007 0.000 0.658 126 V HN 0.189 nan 8.190 nan 0.000 0.459 127 R N 0.895 121.426 120.500 0.051 0.000 2.249 127 R HA -0.139 4.193 4.340 -0.014 0.000 0.230 127 R C 1.909 178.234 176.300 0.042 0.000 1.121 127 R CA 1.586 57.715 56.100 0.049 0.000 0.997 127 R CB -0.135 30.189 30.300 0.040 0.000 0.867 127 R HN 0.656 nan 8.270 nan 0.000 0.465 128 S N -2.056 113.667 115.700 0.039 0.000 2.557 128 S HA 0.193 4.655 4.470 -0.014 0.000 0.223 128 S C 1.213 175.825 174.600 0.020 0.000 0.969 128 S CA 0.209 58.430 58.200 0.036 0.000 0.927 128 S CB 0.864 64.096 63.200 0.053 0.000 0.806 128 S HN 0.494 nan 8.310 nan 0.000 0.489 129 G N 1.679 110.485 108.800 0.010 0.000 2.245 129 G HA2 -0.422 3.530 3.960 -0.014 0.000 0.264 129 G HA3 -0.422 3.530 3.960 -0.014 0.000 0.264 129 G C 0.723 175.597 174.900 -0.043 0.000 0.985 129 G CA 0.727 45.823 45.100 -0.006 0.000 0.625 129 G HN 0.557 nan 8.290 nan 0.000 0.536 130 E N -0.352 119.811 120.200 -0.063 0.000 2.171 130 E HA -0.145 4.197 4.350 -0.014 0.000 0.197 130 E C 1.844 178.285 176.600 -0.264 0.000 0.997 130 E CA 2.107 58.463 56.400 -0.074 0.000 0.810 130 E CB -0.396 29.337 29.700 0.055 0.000 0.738 130 E HN 0.731 nan 8.360 nan 0.000 0.467 131 W N 1.187 121.967 121.300 -0.868 0.000 2.358 131 W HA -0.094 4.558 4.660 -0.013 0.000 0.303 131 W C 2.011 178.396 176.519 -0.224 0.000 1.208 131 W CA 1.703 58.506 57.345 -0.903 0.000 1.274 131 W CB -0.664 28.370 29.460 -0.709 0.000 1.138 131 W HN -0.011 nan 8.180 nan 0.000 0.515 132 K N 0.823 121.138 120.400 -0.142 0.000 1.973 132 K HA -0.158 4.154 4.320 -0.014 0.000 0.210 132 K C 2.049 178.601 176.600 -0.080 0.000 1.045 132 K CA 2.246 58.417 56.287 -0.193 0.000 0.937 132 K CB -0.644 31.776 32.500 -0.134 0.000 0.721 132 K HN 0.009 nan 8.250 nan 0.000 0.438 133 K N -0.010 120.375 120.400 -0.025 0.000 2.442 133 K HA -0.210 4.102 4.320 -0.014 0.000 0.200 133 K C 2.082 178.725 176.600 0.071 0.000 1.045 133 K CA 1.267 57.565 56.287 0.020 0.000 0.937 133 K CB -0.132 32.387 32.500 0.032 0.000 0.757 133 K HN 0.037 nan 8.250 nan 0.000 0.474 134 R N -0.003 120.573 120.500 0.126 0.000 2.127 134 R HA -0.043 4.289 4.340 -0.014 0.000 0.217 134 R C 1.459 177.867 176.300 0.181 0.000 1.074 134 R CA 1.500 57.748 56.100 0.246 0.000 0.991 134 R CB -0.052 30.565 30.300 0.527 0.000 0.895 134 R HN 0.295 nan 8.270 nan 0.000 0.450 135 G N -0.894 107.955 108.800 0.083 0.000 2.284 135 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.247 135 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.247 135 G C -0.137 174.780 174.900 0.028 0.000 1.012 135 G CA 0.339 45.456 45.100 0.028 0.000 0.618 135 G HN 0.236 nan 8.290 nan 0.000 0.521 136 V N 1.416 121.397 119.914 0.111 0.000 2.498 136 V HA 0.642 4.754 4.120 -0.014 0.000 0.279 136 V C 1.420 177.582 176.094 0.112 0.000 1.048 136 V CA 0.618 62.948 62.300 0.050 0.000 0.967 136 V CB 1.189 32.939 31.823 -0.122 0.000 0.988 136 V HN 0.778 nan 8.190 nan 0.000 0.473 137 A N 4.210 127.094 122.820 0.107 0.000 1.887 137 A HA 0.183 4.495 4.320 -0.014 0.000 0.212 137 A C 0.450 178.347 177.584 0.522 0.000 1.198 137 A CA 0.410 52.594 52.037 0.245 0.000 0.628 137 A CB 0.080 19.157 19.000 0.129 0.000 0.847 137 A HN 0.814 nan 8.150 nan 0.000 0.449 138 W N -1.322 120.026 121.300 0.081 0.000 3.256 138 W HA 0.603 5.255 4.660 -0.013 0.000 0.324 138 W C -1.345 175.099 176.519 -0.126 0.000 1.196 138 W CA -0.463 56.908 57.345 0.044 0.000 1.206 138 W CB 1.219 30.720 29.460 0.068 0.000 1.385 138 W HN 0.305 nan 8.180 nan 0.000 0.522 139 H N 5.223 123.877 119.070 -0.693 0.000 2.771 139 H HA 0.407 4.954 4.556 -0.014 0.000 0.361 139 H C -2.097 172.642 175.328 -0.982 0.000 1.108 139 H CA -1.927 53.684 56.048 -0.728 0.000 1.201 139 H CB 3.182 32.168 29.762 -1.293 0.000 1.681 139 H HN 0.094 nan 8.280 nan 0.000 0.534 140 P HA -0.076 nan 4.420 nan 0.000 0.223 140 P C -0.205 176.916 177.300 -0.299 0.000 1.144 140 P CA 1.307 64.083 63.100 -0.540 0.000 0.783 140 P CB 0.277 31.852 31.700 -0.208 0.000 0.771 141 K N -2.476 117.869 120.400 -0.092 0.000 2.646 141 K HA 0.125 4.437 4.320 -0.014 0.000 0.206 141 K C -0.778 176.008 176.600 0.310 0.000 1.069 141 K CA -0.395 55.990 56.287 0.164 0.000 1.067 141 K CB 0.291 32.931 32.500 0.233 0.000 0.807 141 K HN 0.051 nan 8.250 nan 0.000 0.482 142 W N 0.454 121.666 121.300 -0.145 0.000 2.520 142 W HA 0.294 4.946 4.660 -0.013 0.000 0.323 142 W C 0.094 176.482 176.519 -0.218 0.000 1.062 142 W CA -1.425 55.743 57.345 -0.296 0.000 1.215 142 W CB 0.194 29.520 29.460 -0.223 0.000 1.340 142 W HN 0.099 nan 8.180 nan 0.000 0.516 143 F N 1.713 121.543 119.950 -0.199 0.000 3.027 143 F HA -0.263 4.256 4.527 -0.014 0.000 0.276 143 F C 0.188 175.917 175.800 -0.119 0.000 0.967 143 F CA -0.120 57.705 58.000 -0.292 0.000 0.929 143 F CB -1.882 37.014 39.000 -0.174 0.000 0.873 143 F HN -0.014 nan 8.300 nan 0.000 0.787 144 L N 0.958 122.161 121.223 -0.033 0.000 2.485 144 L HA 0.450 4.782 4.340 -0.014 0.000 0.279 144 L C 1.217 178.125 176.870 0.064 0.000 1.124 144 L CA 0.673 55.516 54.840 0.005 0.000 0.888 144 L CB 0.113 42.130 42.059 -0.070 0.000 1.217 144 L HN 0.338 nan 8.230 nan 0.000 0.464 145 G N 2.186 111.029 108.800 0.071 0.000 2.568 145 G HA2 0.411 4.362 3.960 -0.014 0.000 0.293 145 G HA3 0.411 4.362 3.960 -0.014 0.000 0.293 145 G C -1.308 173.414 174.900 -0.297 0.000 1.347 145 G CA -0.389 44.650 45.100 -0.103 0.000 1.039 145 G HN 0.304 nan 8.290 nan 0.000 0.523 146 Y N 0.203 120.549 120.300 0.077 0.000 2.330 146 Y HA 0.259 4.801 4.550 -0.013 0.000 0.336 146 Y C 0.330 176.342 175.900 0.186 0.000 1.036 146 Y CA -0.796 57.373 58.100 0.115 0.000 1.125 146 Y CB 1.216 39.721 38.460 0.076 0.000 1.194 146 Y HN 0.284 nan 8.280 nan 0.000 0.469 147 D N 1.954 122.542 120.400 0.312 0.000 2.443 147 D HA 0.032 4.663 4.640 -0.014 0.000 0.239 147 D C 0.585 177.113 176.300 0.380 0.000 1.136 147 D CA 0.405 54.580 54.000 0.292 0.000 0.879 147 D CB 1.854 42.802 40.800 0.247 0.000 1.195 147 D HN 0.375 nan 8.370 nan 0.000 0.443 148 V N 1.988 122.101 119.914 0.332 0.000 3.048 148 V HA -0.043 4.069 4.120 -0.014 0.000 0.241 148 V C 0.670 176.946 176.094 0.303 0.000 1.129 148 V CA 0.040 62.480 62.300 0.234 0.000 1.128 148 V CB -0.378 31.404 31.823 -0.069 0.000 0.849 148 V HN 0.507 nan 8.190 nan 0.000 0.475 149 Y N 1.629 122.111 120.300 0.302 0.000 2.683 149 Y HA 0.361 4.903 4.550 -0.013 0.000 0.340 149 Y C 1.484 177.504 175.900 0.199 0.000 1.245 149 Y CA 1.306 59.575 58.100 0.283 0.000 1.485 149 Y CB 0.582 39.165 38.460 0.205 0.000 1.328 149 Y HN 0.350 nan 8.280 nan 0.000 0.603 150 G N 2.903 111.606 108.800 -0.161 0.000 2.200 150 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.267 150 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.267 150 G C 0.335 175.276 174.900 0.070 0.000 0.993 150 G CA 0.499 45.596 45.100 -0.004 0.000 0.701 150 G HN 0.409 nan 8.290 nan 0.000 0.524 151 K N -0.169 120.293 120.400 0.103 0.000 2.240 151 K HA 0.623 4.934 4.320 -0.014 0.000 0.237 151 K C 0.291 176.959 176.600 0.113 0.000 1.027 151 K CA -0.252 56.121 56.287 0.143 0.000 0.937 151 K CB 0.588 33.249 32.500 0.270 0.000 1.171 151 K HN 0.063 nan 8.250 nan 0.000 0.479 152 T N 1.382 116.002 114.554 0.111 0.000 2.758 152 T HA 0.458 4.800 4.350 -0.014 0.000 0.285 152 T C 0.009 174.776 174.700 0.112 0.000 0.981 152 T CA -0.496 61.652 62.100 0.079 0.000 0.965 152 T CB 0.476 69.363 68.868 0.032 0.000 0.927 152 T HN 0.401 nan 8.240 nan 0.000 0.448 153 I N 2.305 122.936 120.570 0.101 0.000 2.441 153 I HA 0.725 4.887 4.170 -0.014 0.000 0.295 153 I C 0.013 176.167 176.117 0.063 0.000 0.994 153 I CA -0.654 60.707 61.300 0.102 0.000 1.144 153 I CB 1.135 39.170 38.000 0.059 0.000 1.314 153 I HN 0.722 nan 8.210 nan 0.000 0.445 154 G N 8.234 117.062 108.800 0.046 0.000 2.533 154 G HA2 0.549 4.501 3.960 -0.014 0.000 0.310 154 G HA3 0.549 4.501 3.960 -0.014 0.000 0.310 154 G C -0.807 174.118 174.900 0.042 0.000 1.266 154 G CA -0.494 44.625 45.100 0.032 0.000 0.967 154 G HN 0.558 nan 8.290 nan 0.000 0.493 155 I N 2.931 123.550 120.570 0.080 0.000 2.315 155 I HA 0.289 4.451 4.170 -0.014 0.000 0.291 155 I C -0.106 176.076 176.117 0.109 0.000 1.006 155 I CA -0.450 60.900 61.300 0.082 0.000 1.265 155 I CB 1.607 39.661 38.000 0.090 0.000 1.387 155 I HN 0.243 nan 8.210 nan 0.000 0.475 156 I N 6.245 126.857 120.570 0.069 0.000 2.307 156 I HA 0.412 4.573 4.170 -0.014 0.000 0.287 156 I C 0.537 176.675 176.117 0.035 0.000 1.054 156 I CA -0.147 61.200 61.300 0.078 0.000 1.218 156 I CB 0.971 39.017 38.000 0.078 0.000 1.398 156 I HN 0.903 nan 8.210 nan 0.000 0.475 157 G N 5.506 114.327 108.800 0.035 0.000 3.002 157 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.224 157 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.224 157 G C -0.551 174.360 174.900 0.019 0.000 1.013 157 G CA -0.930 44.173 45.100 0.006 0.000 1.200 157 G HN 0.482 nan 8.290 nan 0.000 0.589 158 L N 2.286 123.537 121.223 0.047 0.000 2.650 158 L HA 0.539 4.871 4.340 -0.014 0.000 0.239 158 L C 1.321 178.154 176.870 -0.062 0.000 1.412 158 L CA 0.980 55.792 54.840 -0.047 0.000 1.219 158 L CB -0.637 41.273 42.059 -0.247 0.000 1.534 158 L HN 0.583 nan 8.230 nan 0.000 0.430 159 G N -0.250 108.529 108.800 -0.035 0.000 2.630 159 G HA2 0.186 4.138 3.960 -0.014 0.000 0.223 159 G HA3 0.186 4.138 3.960 -0.014 0.000 0.223 159 G C 0.936 175.815 174.900 -0.034 0.000 1.434 159 G CA -0.446 44.635 45.100 -0.031 0.000 1.057 159 G HN 0.351 nan 8.290 nan 0.000 0.570 160 R N -1.127 119.358 120.500 -0.025 0.000 2.094 160 R HA -0.091 4.240 4.340 -0.014 0.000 0.239 160 R C 2.530 178.815 176.300 -0.025 0.000 1.137 160 R CA 1.696 57.782 56.100 -0.024 0.000 0.943 160 R CB -0.440 29.850 30.300 -0.016 0.000 0.850 160 R HN 0.461 nan 8.270 nan 0.000 0.433 161 I N -0.474 120.082 120.570 -0.024 0.000 2.233 161 I HA -0.123 4.039 4.170 -0.014 0.000 0.243 161 I C 2.587 178.695 176.117 -0.015 0.000 1.093 161 I CA 1.188 62.476 61.300 -0.020 0.000 1.380 161 I CB -0.775 37.211 38.000 -0.023 0.000 1.067 161 I HN 0.344 nan 8.210 nan 0.000 0.413 162 G N 0.594 109.382 108.800 -0.019 0.000 2.529 162 G HA2 -0.309 3.643 3.960 -0.014 0.000 0.219 162 G HA3 -0.309 3.643 3.960 -0.014 0.000 0.219 162 G C 1.538 176.425 174.900 -0.022 0.000 1.177 162 G CA 0.822 45.913 45.100 -0.015 0.000 0.773 162 G HN 0.441 nan 8.290 nan 0.000 0.573 163 Q N 0.171 119.944 119.800 -0.045 0.000 2.224 163 Q HA 0.134 4.465 4.340 -0.014 0.000 0.203 163 Q C 2.958 178.939 176.000 -0.032 0.000 0.970 163 Q CA 0.895 56.665 55.803 -0.056 0.000 0.865 163 Q CB -0.210 28.486 28.738 -0.071 0.000 0.922 163 Q HN 0.505 nan 8.270 nan 0.000 0.445 164 A N 1.068 123.875 122.820 -0.022 0.000 1.902 164 A HA -0.158 4.153 4.320 -0.014 0.000 0.217 164 A C 2.024 179.604 177.584 -0.008 0.000 1.181 164 A CA 1.047 53.072 52.037 -0.020 0.000 0.623 164 A CB -0.519 18.472 19.000 -0.016 0.000 0.818 164 A HN 0.298 nan 8.150 nan 0.000 0.443 165 I N -0.342 120.246 120.570 0.030 0.000 2.315 165 I HA -0.252 3.909 4.170 -0.014 0.000 0.248 165 I C 2.931 179.115 176.117 0.112 0.000 1.117 165 I CA 0.899 62.267 61.300 0.113 0.000 1.404 165 I CB -0.288 37.789 38.000 0.127 0.000 1.071 165 I HN 0.366 nan 8.210 nan 0.000 0.419 166 A N 1.057 123.906 122.820 0.049 0.000 1.902 166 A HA -0.226 4.086 4.320 -0.014 0.000 0.217 166 A C 2.292 179.883 177.584 0.011 0.000 1.181 166 A CA 1.620 53.680 52.037 0.037 0.000 0.623 166 A CB -0.419 18.578 19.000 -0.006 0.000 0.818 166 A HN 0.322 nan 8.150 nan 0.000 0.443 167 K N -0.504 119.883 120.400 -0.021 0.000 2.063 167 K HA -0.151 4.161 4.320 -0.014 0.000 0.208 167 K C 2.263 178.818 176.600 -0.075 0.000 1.048 167 K CA 1.637 57.900 56.287 -0.041 0.000 0.928 167 K CB -0.214 32.258 32.500 -0.047 0.000 0.713 167 K HN 0.405 nan 8.250 nan 0.000 0.442 168 R N 0.437 120.845 120.500 -0.153 0.000 2.096 168 R HA -0.063 4.269 4.340 -0.014 0.000 0.235 168 R C 2.356 178.466 176.300 -0.316 0.000 1.127 168 R CA 1.208 57.086 56.100 -0.370 0.000 0.968 168 R CB -0.340 29.496 30.300 -0.773 0.000 0.861 168 R HN 0.194 nan 8.270 nan 0.000 0.440 169 A N 1.263 124.046 122.820 -0.061 0.000 2.067 169 A HA -0.168 4.144 4.320 -0.014 0.000 0.219 169 A C 1.988 179.649 177.584 0.128 0.000 1.158 169 A CA 1.142 53.307 52.037 0.213 0.000 0.661 169 A CB -0.298 18.854 19.000 0.254 0.000 0.801 169 A HN 0.206 nan 8.150 nan 0.000 0.452 170 K N -0.397 120.029 120.400 0.044 0.000 2.148 170 K HA -0.097 4.215 4.320 -0.014 0.000 0.204 170 K C 1.978 178.582 176.600 0.007 0.000 1.050 170 K CA 1.164 57.459 56.287 0.014 0.000 0.942 170 K CB -0.431 32.067 32.500 -0.004 0.000 0.724 170 K HN 0.407 nan 8.250 nan 0.000 0.446 171 G N 0.219 109.034 108.800 0.026 0.000 2.422 171 G HA2 -0.201 3.750 3.960 -0.014 0.000 0.218 171 G HA3 -0.201 3.750 3.960 -0.014 0.000 0.218 171 G C 0.863 175.729 174.900 -0.056 0.000 1.146 171 G CA 0.420 45.508 45.100 -0.020 0.000 0.769 171 G HN 0.254 nan 8.290 nan 0.000 0.547 172 F N 0.647 120.558 119.950 -0.064 0.000 2.693 172 F HA 0.261 4.780 4.527 -0.013 0.000 0.303 172 F C 1.157 176.522 175.800 -0.725 0.000 1.143 172 F CA -0.626 57.282 58.000 -0.152 0.000 1.389 172 F CB -0.668 38.362 39.000 0.051 0.000 1.060 172 F HN 0.097 nan 8.300 nan 0.000 0.535 173 N N 1.226 119.672 118.700 -0.424 0.000 2.707 173 N HA -0.258 4.473 4.740 -0.014 0.000 0.253 173 N C -0.334 175.014 175.510 -0.269 0.000 0.998 173 N CA 0.460 53.262 53.050 -0.413 0.000 0.751 173 N CB -0.725 37.366 38.487 -0.659 0.000 0.920 173 N HN 0.312 nan 8.380 nan 0.000 0.539 174 M N -0.161 119.382 119.600 -0.096 0.000 2.368 174 M HA 0.249 4.721 4.480 -0.014 0.000 0.311 174 M C 0.912 177.220 176.300 0.012 0.000 1.168 174 M CA -0.598 54.694 55.300 -0.012 0.000 1.044 174 M CB 1.196 33.829 32.600 0.055 0.000 1.506 174 M HN 0.122 nan 8.290 nan 0.000 0.475 175 R N 1.696 122.216 120.500 0.033 0.000 2.196 175 R HA 0.467 4.799 4.340 -0.014 0.000 0.340 175 R C -1.328 175.005 176.300 0.055 0.000 1.043 175 R CA -0.230 55.894 56.100 0.039 0.000 0.883 175 R CB 0.227 30.548 30.300 0.035 0.000 1.078 175 R HN 0.627 nan 8.270 nan 0.000 0.462 176 I N 6.737 127.345 120.570 0.064 0.000 2.312 176 I HA 0.194 4.356 4.170 -0.014 0.000 0.291 176 I C -0.201 175.983 176.117 0.110 0.000 1.031 176 I CA -0.338 61.012 61.300 0.084 0.000 1.293 176 I CB 0.867 38.916 38.000 0.081 0.000 1.403 176 I HN 0.439 nan 8.210 nan 0.000 0.484 177 L N 7.607 128.893 121.223 0.104 0.000 2.342 177 L HA 0.605 4.936 4.340 -0.014 0.000 0.271 177 L C -0.851 176.112 176.870 0.155 0.000 1.008 177 L CA -0.952 53.942 54.840 0.090 0.000 0.818 177 L CB 1.878 43.941 42.059 0.008 0.000 1.296 177 L HN 0.541 nan 8.230 nan 0.000 0.427 178 Y N 1.670 121.945 120.300 -0.041 0.000 2.609 178 Y HA 0.608 5.151 4.550 -0.012 0.000 0.336 178 Y C -1.873 173.951 175.900 -0.126 0.000 1.129 178 Y CA -1.366 56.713 58.100 -0.035 0.000 1.040 178 Y CB 1.526 39.996 38.460 0.016 0.000 1.310 178 Y HN 0.443 nan 8.280 nan 0.000 0.460 179 Y N 2.176 122.295 120.300 -0.302 0.000 2.317 179 Y HA 0.675 5.219 4.550 -0.011 0.000 0.329 179 Y C -1.440 174.454 175.900 -0.009 0.000 1.101 179 Y CA -0.670 57.136 58.100 -0.489 0.000 1.228 179 Y CB 1.377 39.591 38.460 -0.409 0.000 1.123 179 Y HN 0.914 nan 8.280 nan 0.000 0.457 180 S N 4.357 119.938 115.700 -0.199 0.000 2.677 180 S HA 0.513 4.975 4.470 -0.014 0.000 0.304 180 S C 0.992 175.481 174.600 -0.185 0.000 1.108 180 S CA -0.780 57.341 58.200 -0.132 0.000 0.944 180 S CB 1.658 64.993 63.200 0.227 0.000 1.127 180 S HN 0.910 nan 8.310 nan 0.000 0.511 181 R N -0.012 120.401 120.500 -0.146 0.000 2.127 181 R HA -0.016 4.316 4.340 -0.014 0.000 0.238 181 R C -0.125 176.178 176.300 0.006 0.000 1.134 181 R CA 1.272 57.329 56.100 -0.072 0.000 0.975 181 R CB -0.190 30.088 30.300 -0.036 0.000 0.865 181 R HN 0.599 nan 8.270 nan 0.000 0.447 182 T N 0.264 114.841 114.554 0.038 0.000 2.971 182 T HA 0.345 4.686 4.350 -0.014 0.000 0.304 182 T C -0.655 174.085 174.700 0.067 0.000 1.038 182 T CA -0.781 61.330 62.100 0.019 0.000 1.007 182 T CB 2.552 71.423 68.868 0.005 0.000 1.055 182 T HN 0.061 nan 8.240 nan 0.000 0.451 183 R N 1.511 121.988 120.500 -0.038 0.000 2.738 183 R HA 0.414 4.746 4.340 -0.014 0.000 0.268 183 R C -0.478 175.854 176.300 0.053 0.000 1.062 183 R CA -0.339 55.783 56.100 0.036 0.000 1.158 183 R CB 0.346 30.524 30.300 -0.204 0.000 1.046 183 R HN 0.405 nan 8.270 nan 0.000 0.493 184 K N 1.690 122.142 120.400 0.088 0.000 2.752 184 K HA 0.102 4.414 4.320 -0.014 0.000 0.199 184 K C -0.097 176.517 176.600 0.023 0.000 1.069 184 K CA -0.296 56.005 56.287 0.024 0.000 1.033 184 K CB 1.403 33.897 32.500 -0.010 0.000 1.229 184 K HN 0.381 nan 8.250 nan 0.000 0.572 185 E N 1.179 121.391 120.200 0.021 0.000 2.208 185 E HA -0.308 4.034 4.350 -0.014 0.000 0.202 185 E C 1.256 177.864 176.600 0.013 0.000 1.014 185 E CA 1.472 57.886 56.400 0.023 0.000 0.819 185 E CB 0.307 30.012 29.700 0.009 0.000 0.735 185 E HN 0.650 nan 8.360 nan 0.000 0.469 186 E N 0.173 120.374 120.200 0.001 0.000 2.047 186 E HA -0.120 4.222 4.350 -0.014 0.000 0.191 186 E C 2.168 178.759 176.600 -0.015 0.000 0.987 186 E CA 1.001 57.397 56.400 -0.006 0.000 0.799 186 E CB 0.237 29.931 29.700 -0.010 0.000 0.752 186 E HN 0.028 nan 8.360 nan 0.000 0.449 187 V N 1.278 121.174 119.914 -0.031 0.000 2.307 187 V HA -0.231 3.880 4.120 -0.014 0.000 0.245 187 V C 2.031 178.088 176.094 -0.060 0.000 1.045 187 V CA 1.963 64.226 62.300 -0.061 0.000 1.024 187 V CB -0.504 31.253 31.823 -0.110 0.000 0.651 187 V HN 0.282 nan 8.190 nan 0.000 0.449 188 E N -0.052 120.126 120.200 -0.036 0.000 2.130 188 E HA -0.304 4.038 4.350 -0.014 0.000 0.196 188 E C 2.406 179.022 176.600 0.027 0.000 0.998 188 E CA 1.598 58.009 56.400 0.019 0.000 0.806 188 E CB -0.249 29.527 29.700 0.125 0.000 0.738 188 E HN 0.468 nan 8.360 nan 0.000 0.459 189 R N 1.204 121.716 120.500 0.019 0.000 2.073 189 R HA -0.205 4.127 4.340 -0.014 0.000 0.234 189 R C 2.305 178.610 176.300 0.007 0.000 1.134 189 R CA 1.856 57.966 56.100 0.017 0.000 0.952 189 R CB -0.105 30.203 30.300 0.012 0.000 0.850 189 R HN 0.191 nan 8.270 nan 0.000 0.433 190 E N 0.543 120.740 120.200 -0.005 0.000 2.001 190 E HA -0.192 4.149 4.350 -0.014 0.000 0.193 190 E C 2.034 178.627 176.600 -0.010 0.000 0.994 190 E CA 1.409 57.803 56.400 -0.010 0.000 0.815 190 E CB -0.189 29.500 29.700 -0.019 0.000 0.770 190 E HN 0.419 nan 8.360 nan 0.000 0.453 191 L N 0.671 121.881 121.223 -0.022 0.000 2.456 191 L HA -0.074 4.258 4.340 -0.014 0.000 0.224 191 L C 0.996 177.866 176.870 0.001 0.000 1.148 191 L CA 0.400 55.228 54.840 -0.020 0.000 0.825 191 L CB -0.505 41.526 42.059 -0.046 0.000 0.937 191 L HN 0.380 nan 8.230 nan 0.000 0.450 192 N N -0.122 118.585 118.700 0.013 0.000 2.815 192 N HA -0.150 4.582 4.740 -0.014 0.000 0.248 192 N C -0.119 175.427 175.510 0.060 0.000 1.110 192 N CA 0.736 53.807 53.050 0.035 0.000 0.699 192 N CB -0.750 37.754 38.487 0.028 0.000 1.040 192 N HN 0.389 nan 8.380 nan 0.000 0.555 193 A N 0.512 123.373 122.820 0.068 0.000 2.316 193 A HA 0.502 4.814 4.320 -0.014 0.000 0.284 193 A C 0.313 178.057 177.584 0.266 0.000 1.115 193 A CA -0.233 51.891 52.037 0.145 0.000 0.812 193 A CB 0.614 19.635 19.000 0.035 0.000 1.064 193 A HN 0.406 nan 8.150 nan 0.000 0.489 194 E N 1.944 122.323 120.200 0.298 0.000 2.129 194 E HA 0.434 4.776 4.350 -0.014 0.000 0.268 194 E C -1.254 175.455 176.600 0.182 0.000 0.900 194 E CA -0.532 56.009 56.400 0.235 0.000 0.755 194 E CB 0.674 30.445 29.700 0.119 0.000 1.117 194 E HN 0.518 nan 8.360 nan 0.000 0.410 195 F N 4.729 124.671 119.950 -0.013 0.000 2.484 195 F HA 0.296 4.815 4.527 -0.014 0.000 0.360 195 F C -0.424 175.245 175.800 -0.220 0.000 1.101 195 F CA 0.394 58.132 58.000 -0.436 0.000 1.251 195 F CB 0.463 39.262 39.000 -0.335 0.000 1.132 195 F HN 0.304 nan 8.300 nan 0.000 0.570 196 K N 5.549 125.348 120.400 -1.002 0.000 2.536 196 K HA 0.407 4.719 4.320 -0.014 0.000 0.269 196 K C -2.845 173.329 176.600 -0.711 0.000 0.965 196 K CA -1.875 54.076 56.287 -0.559 0.000 0.860 196 K CB 1.891 34.200 32.500 -0.319 0.000 1.423 196 K HN 0.268 nan 8.250 nan 0.000 0.438 197 P HA 0.111 nan 4.420 nan 0.000 0.274 197 P C 0.821 177.797 177.300 -0.538 0.000 1.237 197 P CA -0.542 62.335 63.100 -0.373 0.000 0.793 197 P CB 0.545 32.130 31.700 -0.192 0.000 0.977 198 L N 1.596 122.319 121.223 -0.832 0.000 2.261 198 L HA -0.177 4.155 4.340 -0.014 0.000 0.216 198 L C 1.871 178.516 176.870 -0.374 0.000 1.114 198 L CA 1.902 56.284 54.840 -0.763 0.000 0.777 198 L CB -1.004 40.541 42.059 -0.857 0.000 0.910 198 L HN 0.428 nan 8.230 nan 0.000 0.440 199 E N -0.615 119.408 120.200 -0.294 0.000 2.051 199 E HA -0.176 4.166 4.350 -0.014 0.000 0.189 199 E C 1.494 177.995 176.600 -0.166 0.000 0.979 199 E CA 1.152 57.437 56.400 -0.192 0.000 0.803 199 E CB 0.021 29.629 29.700 -0.152 0.000 0.761 199 E HN 0.523 nan 8.360 nan 0.000 0.451 200 D N 1.014 121.311 120.400 -0.172 0.000 2.218 200 D HA -0.145 4.487 4.640 -0.014 0.000 0.204 200 D C 2.037 178.254 176.300 -0.138 0.000 0.976 200 D CA 0.506 54.423 54.000 -0.138 0.000 0.853 200 D CB -0.081 40.641 40.800 -0.129 0.000 0.939 200 D HN 0.252 nan 8.370 nan 0.000 0.481 201 L N -0.203 120.918 121.223 -0.170 0.000 2.127 201 L HA 0.021 4.353 4.340 -0.014 0.000 0.203 201 L C 2.059 178.862 176.870 -0.112 0.000 1.080 201 L CA 0.603 55.361 54.840 -0.137 0.000 0.768 201 L CB -0.019 41.949 42.059 -0.151 0.000 0.924 201 L HN -0.086 nan 8.230 nan 0.000 0.444 202 L N -0.365 120.783 121.223 -0.125 0.000 2.291 202 L HA -0.072 4.260 4.340 -0.014 0.000 0.214 202 L C 2.704 179.510 176.870 -0.106 0.000 1.120 202 L CA 0.471 55.246 54.840 -0.108 0.000 0.799 202 L CB -0.480 41.514 42.059 -0.109 0.000 0.925 202 L HN 0.263 nan 8.230 nan 0.000 0.446 203 R N 0.299 120.734 120.500 -0.108 0.000 2.090 203 R HA -0.028 4.304 4.340 -0.014 0.000 0.219 203 R C 1.768 178.013 176.300 -0.092 0.000 1.100 203 R CA 0.990 57.030 56.100 -0.100 0.000 0.991 203 R CB 0.154 30.396 30.300 -0.096 0.000 0.893 203 R HN 0.424 nan 8.270 nan 0.000 0.443 204 E N -0.146 120.003 120.200 -0.086 0.000 2.400 204 E HA 0.076 4.417 4.350 -0.014 0.000 0.195 204 E C -0.054 176.504 176.600 -0.070 0.000 1.012 204 E CA -0.026 56.331 56.400 -0.071 0.000 0.875 204 E CB 0.484 30.148 29.700 -0.059 0.000 0.859 204 E HN -0.016 nan 8.360 nan 0.000 0.498 205 S N 1.322 116.973 115.700 -0.081 0.000 2.562 205 S HA 0.066 4.528 4.470 -0.014 0.000 0.275 205 S C 0.368 174.881 174.600 -0.145 0.000 1.281 205 S CA -0.545 57.609 58.200 -0.078 0.000 1.045 205 S CB 0.999 64.166 63.200 -0.055 0.000 0.962 205 S HN 0.132 nan 8.310 nan 0.000 0.503 206 D N 0.846 121.142 120.400 -0.173 0.000 2.271 206 D HA 0.122 4.754 4.640 -0.014 0.000 0.206 206 D C -0.380 175.469 176.300 -0.753 0.000 0.967 206 D CA 1.057 54.803 54.000 -0.423 0.000 0.867 206 D CB 0.235 40.820 40.800 -0.358 0.000 0.960 206 D HN 0.355 nan 8.370 nan 0.000 0.509 207 F N 0.144 120.013 119.950 -0.136 0.000 2.556 207 F HA 0.372 4.892 4.527 -0.012 0.000 0.314 207 F C -0.307 175.413 175.800 -0.133 0.000 1.106 207 F CA -0.992 56.913 58.000 -0.159 0.000 0.911 207 F CB 2.333 41.215 39.000 -0.197 0.000 1.190 207 F HN -0.443 nan 8.300 nan 0.000 0.448 208 V N 3.845 123.781 119.914 0.036 0.000 2.525 208 V HA 0.583 4.695 4.120 -0.014 0.000 0.299 208 V C -0.916 175.165 176.094 -0.022 0.000 1.034 208 V CA -0.788 61.508 62.300 -0.008 0.000 0.863 208 V CB 1.842 33.640 31.823 -0.042 0.000 0.999 208 V HN 0.520 nan 8.190 nan 0.000 0.423 209 V N 5.937 125.834 119.914 -0.028 0.000 2.495 209 V HA 0.515 4.627 4.120 -0.014 0.000 0.298 209 V C -0.249 175.822 176.094 -0.038 0.000 1.031 209 V CA -0.674 61.594 62.300 -0.052 0.000 0.871 209 V CB 1.982 33.761 31.823 -0.073 0.000 0.988 209 V HN 0.658 nan 8.190 nan 0.000 0.432 210 L N 4.155 125.343 121.223 -0.057 0.000 2.259 210 L HA 0.683 5.015 4.340 -0.014 0.000 0.288 210 L C 0.503 177.338 176.870 -0.057 0.000 1.051 210 L CA -0.274 54.533 54.840 -0.055 0.000 0.824 210 L CB 1.247 43.258 42.059 -0.079 0.000 1.206 210 L HN 0.787 nan 8.230 nan 0.000 0.429 211 A N 4.633 127.431 122.820 -0.037 0.000 3.201 211 A HA 0.590 4.902 4.320 -0.014 0.000 0.312 211 A C -0.264 177.296 177.584 -0.039 0.000 1.011 211 A CA -0.398 51.615 52.037 -0.039 0.000 0.987 211 A CB 0.314 19.299 19.000 -0.024 0.000 1.060 211 A HN 0.457 nan 8.150 nan 0.000 0.505 212 V N -2.915 116.968 119.914 -0.050 0.000 3.102 212 V HA 0.857 4.969 4.120 -0.014 0.000 0.312 212 V C -3.218 172.835 176.094 -0.068 0.000 1.135 212 V CA -2.457 59.813 62.300 -0.049 0.000 1.022 212 V CB 1.450 33.252 31.823 -0.035 0.000 1.056 212 V HN 0.245 nan 8.190 nan 0.000 0.436 213 P HA 0.450 nan 4.420 nan 0.000 0.278 213 P C -1.016 176.240 177.300 -0.073 0.000 1.258 213 P CA -0.526 62.508 63.100 -0.111 0.000 0.811 213 P CB 0.586 32.201 31.700 -0.141 0.000 1.063 214 L N 2.220 123.394 121.223 -0.081 0.000 2.356 214 L HA 0.337 4.669 4.340 -0.014 0.000 0.282 214 L C -0.107 176.772 176.870 0.014 0.000 1.132 214 L CA 0.403 55.232 54.840 -0.018 0.000 0.923 214 L CB -1.306 40.745 42.059 -0.013 0.000 1.278 214 L HN 0.460 nan 8.230 nan 0.000 0.436 215 T N 0.390 114.968 114.554 0.040 0.000 2.930 215 T HA 0.495 4.837 4.350 -0.014 0.000 0.290 215 T C 1.276 176.026 174.700 0.084 0.000 1.052 215 T CA -0.903 61.230 62.100 0.054 0.000 1.017 215 T CB 1.352 70.248 68.868 0.048 0.000 1.137 215 T HN 0.412 nan 8.240 nan 0.000 0.511 216 R N 1.068 121.604 120.500 0.061 0.000 2.133 216 R HA -0.148 4.184 4.340 -0.014 0.000 0.247 216 R C 1.744 178.105 176.300 0.101 0.000 1.151 216 R CA 1.913 58.047 56.100 0.057 0.000 0.971 216 R CB -0.943 29.370 30.300 0.022 0.000 0.866 216 R HN 0.813 nan 8.270 nan 0.000 0.447 217 E N -0.404 119.847 120.200 0.085 0.000 2.358 217 E HA -0.063 4.279 4.350 -0.014 0.000 0.195 217 E C 1.518 178.181 176.600 0.105 0.000 1.010 217 E CA 1.384 57.838 56.400 0.090 0.000 0.856 217 E CB 0.062 29.804 29.700 0.070 0.000 0.795 217 E HN 0.538 nan 8.360 nan 0.000 0.504 218 T N -2.644 111.976 114.554 0.109 0.000 3.023 218 T HA 0.022 4.364 4.350 -0.014 0.000 0.253 218 T C 0.427 175.194 174.700 0.112 0.000 1.038 218 T CA -0.529 61.623 62.100 0.088 0.000 0.962 218 T CB -0.338 68.556 68.868 0.044 0.000 1.018 218 T HN 0.071 nan 8.240 nan 0.000 0.521 219 Y N 3.755 124.084 120.300 0.047 0.000 2.811 219 Y HA 0.020 4.562 4.550 -0.014 0.000 0.334 219 Y C 0.991 176.983 175.900 0.152 0.000 1.247 219 Y CA 0.008 58.161 58.100 0.089 0.000 1.526 219 Y CB -0.453 38.063 38.460 0.093 0.000 1.284 219 Y HN 0.431 nan 8.280 nan 0.000 0.586 220 H N 4.788 123.513 119.070 -0.574 0.000 2.484 220 H HA -0.254 4.293 4.556 -0.014 0.000 0.321 220 H C 1.183 176.424 175.328 -0.144 0.000 1.065 220 H CA 0.720 56.535 56.048 -0.389 0.000 1.118 220 H CB -0.518 28.986 29.762 -0.431 0.000 1.511 220 H HN 0.711 nan 8.280 nan 0.000 0.403 221 L N 0.548 121.744 121.223 -0.044 0.000 2.046 221 L HA -0.048 4.283 4.340 -0.014 0.000 0.208 221 L C 1.130 177.991 176.870 -0.016 0.000 1.077 221 L CA 1.691 56.533 54.840 0.003 0.000 0.747 221 L CB 0.072 42.137 42.059 0.010 0.000 0.896 221 L HN 0.233 nan 8.230 nan 0.000 0.432 222 I N 2.081 122.613 120.570 -0.063 0.000 2.281 222 I HA 0.172 4.334 4.170 -0.014 0.000 0.293 222 I C -0.454 175.641 176.117 -0.037 0.000 1.085 222 I CA -0.134 61.134 61.300 -0.053 0.000 1.257 222 I CB -0.785 37.169 38.000 -0.077 0.000 1.430 222 I HN 0.386 nan 8.210 nan 0.000 0.489 223 N N 3.668 122.374 118.700 0.011 0.000 2.402 223 N HA 0.202 4.934 4.740 -0.014 0.000 0.294 223 N C 0.655 176.212 175.510 0.079 0.000 1.203 223 N CA -0.913 52.169 53.050 0.052 0.000 0.838 223 N CB 0.882 39.407 38.487 0.063 0.000 1.306 223 N HN 0.417 nan 8.380 nan 0.000 0.510 224 E N -0.271 120.002 120.200 0.122 0.000 2.236 224 E HA -0.403 3.938 4.350 -0.014 0.000 0.205 224 E C 1.028 177.725 176.600 0.162 0.000 1.028 224 E CA 1.703 58.240 56.400 0.229 0.000 0.827 224 E CB 0.107 29.945 29.700 0.231 0.000 0.735 224 E HN 0.778 nan 8.360 nan 0.000 0.470 225 E N -0.387 119.852 120.200 0.066 0.000 2.046 225 E HA -0.168 4.173 4.350 -0.014 0.000 0.190 225 E C 2.178 178.760 176.600 -0.030 0.000 0.982 225 E CA 0.605 57.003 56.400 -0.003 0.000 0.800 225 E CB 0.129 29.824 29.700 -0.008 0.000 0.756 225 E HN 0.158 nan 8.360 nan 0.000 0.449 226 R N 0.380 120.873 120.500 -0.012 0.000 2.075 226 R HA -0.066 4.266 4.340 -0.014 0.000 0.232 226 R C 2.556 178.844 176.300 -0.020 0.000 1.126 226 R CA 0.640 56.720 56.100 -0.034 0.000 0.963 226 R CB -0.744 29.537 30.300 -0.031 0.000 0.858 226 R HN 0.314 nan 8.270 nan 0.000 0.435 227 L N 1.003 122.251 121.223 0.042 0.000 2.187 227 L HA -0.183 4.149 4.340 -0.014 0.000 0.213 227 L C 2.289 179.199 176.870 0.067 0.000 1.100 227 L CA 1.424 56.327 54.840 0.105 0.000 0.765 227 L CB -0.244 41.962 42.059 0.246 0.000 0.904 227 L HN 0.176 nan 8.230 nan 0.000 0.437 228 K N -0.277 120.082 120.400 -0.069 0.000 2.186 228 K HA -0.020 4.292 4.320 -0.014 0.000 0.202 228 K C 1.999 178.481 176.600 -0.196 0.000 1.052 228 K CA 0.710 56.830 56.287 -0.278 0.000 0.965 228 K CB 0.042 32.290 32.500 -0.420 0.000 0.746 228 K HN 0.256 nan 8.250 nan 0.000 0.457 229 L N 0.701 121.843 121.223 -0.134 0.000 2.275 229 L HA -0.030 4.301 4.340 -0.014 0.000 0.215 229 L C 1.237 178.041 176.870 -0.111 0.000 1.119 229 L CA 0.389 55.156 54.840 -0.121 0.000 0.790 229 L CB -0.234 41.760 42.059 -0.108 0.000 0.919 229 L HN 0.194 nan 8.230 nan 0.000 0.443 230 M N 0.065 119.608 119.600 -0.095 0.000 2.240 230 M HA 0.082 4.554 4.480 -0.014 0.000 0.333 230 M C 0.460 176.698 176.300 -0.104 0.000 1.110 230 M CA 0.310 55.553 55.300 -0.095 0.000 1.173 230 M CB 0.634 33.190 32.600 -0.074 0.000 1.458 230 M HN -0.026 nan 8.290 nan 0.000 0.458 231 K N 1.440 121.765 120.400 -0.125 0.000 2.286 231 K HA 0.009 4.321 4.320 -0.014 0.000 0.256 231 K C 0.712 177.239 176.600 -0.122 0.000 0.999 231 K CA 0.098 56.307 56.287 -0.131 0.000 0.908 231 K CB 0.508 32.909 32.500 -0.166 0.000 0.981 231 K HN 0.538 nan 8.250 nan 0.000 0.500 232 K N 0.336 120.676 120.400 -0.099 0.000 2.305 232 K HA -0.065 4.247 4.320 -0.014 0.000 0.199 232 K C 1.655 178.191 176.600 -0.107 0.000 1.047 232 K CA 1.336 57.587 56.287 -0.060 0.000 0.976 232 K CB 0.049 32.535 32.500 -0.024 0.000 0.765 232 K HN 0.700 nan 8.250 nan 0.000 0.474 233 T N -1.390 113.046 114.554 -0.196 0.000 3.081 233 T HA 0.272 4.614 4.350 -0.014 0.000 0.250 233 T C 0.892 175.163 174.700 -0.715 0.000 1.100 233 T CA -0.322 61.533 62.100 -0.409 0.000 1.038 233 T CB 0.118 68.808 68.868 -0.298 0.000 0.962 233 T HN 0.111 nan 8.240 nan 0.000 0.516 234 A N 1.299 123.836 122.820 -0.472 0.000 2.407 234 A HA 0.651 4.962 4.320 -0.014 0.000 0.248 234 A C 0.018 177.340 177.584 -0.435 0.000 1.082 234 A CA -0.535 51.196 52.037 -0.510 0.000 0.785 234 A CB -0.023 18.783 19.000 -0.324 0.000 1.020 234 A HN 0.578 nan 8.150 nan 0.000 0.489 235 I N 0.966 121.257 120.570 -0.466 0.000 2.562 235 I HA 0.366 4.527 4.170 -0.014 0.000 0.301 235 I C -0.789 175.266 176.117 -0.103 0.000 1.003 235 I CA -0.796 60.370 61.300 -0.222 0.000 1.127 235 I CB 1.908 39.844 38.000 -0.106 0.000 1.304 235 I HN 0.560 nan 8.210 nan 0.000 0.446 236 L N 6.739 127.925 121.223 -0.061 0.000 2.305 236 L HA 0.589 4.921 4.340 -0.014 0.000 0.284 236 L C -1.087 175.753 176.870 -0.051 0.000 1.013 236 L CA -0.064 54.744 54.840 -0.052 0.000 0.819 236 L CB 1.070 43.095 42.059 -0.057 0.000 1.227 236 L HN 0.345 nan 8.230 nan 0.000 0.417 237 I N 4.865 125.400 120.570 -0.059 0.000 2.378 237 I HA 0.432 4.594 4.170 -0.014 0.000 0.291 237 I C -0.443 175.611 176.117 -0.105 0.000 0.992 237 I CA -0.172 61.076 61.300 -0.087 0.000 1.154 237 I CB 1.609 39.541 38.000 -0.113 0.000 1.315 237 I HN 0.627 nan 8.210 nan 0.000 0.448 238 N N 6.633 125.252 118.700 -0.135 0.000 2.623 238 N HA 0.323 5.055 4.740 -0.014 0.000 0.256 238 N C 0.142 175.536 175.510 -0.193 0.000 1.045 238 N CA -0.489 52.462 53.050 -0.164 0.000 0.863 238 N CB 0.895 39.263 38.487 -0.198 0.000 1.182 238 N HN 0.561 nan 8.380 nan 0.000 0.523 239 I N 0.654 121.134 120.570 -0.150 0.000 3.968 239 I HA 0.424 4.585 4.170 -0.014 0.000 0.328 239 I C 0.932 176.966 176.117 -0.138 0.000 1.290 239 I CA 0.056 61.273 61.300 -0.138 0.000 1.163 239 I CB -0.931 37.018 38.000 -0.084 0.000 1.024 239 I HN 0.298 nan 8.210 nan 0.000 0.413 240 A N 2.596 125.328 122.820 -0.146 0.000 2.385 240 A HA 0.247 4.559 4.320 -0.014 0.000 0.197 240 A C 1.024 178.498 177.584 -0.184 0.000 1.531 240 A CA 0.679 52.635 52.037 -0.136 0.000 0.620 240 A CB -0.031 18.898 19.000 -0.117 0.000 1.090 240 A HN 0.367 nan 8.150 nan 0.000 0.497 241 R N -2.126 118.258 120.500 -0.194 0.000 2.795 241 R HA 0.426 4.757 4.340 -0.014 0.000 0.275 241 R C 1.137 177.285 176.300 -0.254 0.000 0.981 241 R CA 0.157 56.124 56.100 -0.221 0.000 0.917 241 R CB 1.254 31.467 30.300 -0.144 0.000 1.202 241 R HN 0.570 nan 8.270 nan 0.000 0.469 242 G N 1.485 110.117 108.800 -0.281 0.000 2.480 242 G HA2 -0.246 3.705 3.960 -0.014 0.000 0.216 242 G HA3 -0.246 3.705 3.960 -0.014 0.000 0.216 242 G C 0.736 175.484 174.900 -0.253 0.000 1.200 242 G CA 0.486 45.412 45.100 -0.290 0.000 0.782 242 G HN 0.465 nan 8.290 nan 0.000 0.554 243 K N 0.270 120.569 120.400 -0.168 0.000 2.640 243 K HA 0.036 4.348 4.320 -0.014 0.000 0.193 243 K C 1.809 178.226 176.600 -0.305 0.000 1.036 243 K CA 0.054 56.237 56.287 -0.173 0.000 0.962 243 K CB 0.036 32.614 32.500 0.130 0.000 0.791 243 K HN 0.270 nan 8.250 nan 0.000 0.491 244 V N 0.208 119.964 119.914 -0.264 0.000 3.506 244 V HA -0.004 4.108 4.120 -0.014 0.000 0.263 244 V C 0.573 176.482 176.094 -0.309 0.000 1.203 244 V CA 0.485 62.648 62.300 -0.228 0.000 1.133 244 V CB 0.540 32.275 31.823 -0.147 0.000 0.802 244 V HN -0.080 nan 8.190 nan 0.000 0.459 245 V N 0.279 119.947 119.914 -0.411 0.000 2.656 245 V HA 0.371 4.483 4.120 -0.014 0.000 0.307 245 V C -0.540 175.190 176.094 -0.606 0.000 1.051 245 V CA -0.776 61.288 62.300 -0.395 0.000 0.893 245 V CB 2.106 33.778 31.823 -0.252 0.000 0.999 245 V HN 0.179 nan 8.190 nan 0.000 0.426 246 D N 3.040 123.133 120.400 -0.512 0.000 2.441 246 D HA 0.041 4.673 4.640 -0.014 0.000 0.243 246 D C 1.404 177.608 176.300 -0.160 0.000 1.257 246 D CA 0.353 54.130 54.000 -0.371 0.000 1.027 246 D CB 1.070 41.889 40.800 0.031 0.000 1.084 246 D HN 0.645 nan 8.370 nan 0.000 0.514 247 T N 2.789 117.249 114.554 -0.157 0.000 2.760 247 T HA -0.186 4.156 4.350 -0.014 0.000 0.269 247 T C 1.542 176.234 174.700 -0.013 0.000 1.047 247 T CA 1.071 63.142 62.100 -0.048 0.000 1.139 247 T CB 0.080 68.954 68.868 0.009 0.000 0.855 247 T HN 0.442 nan 8.240 nan 0.000 0.471 248 N N 1.135 119.836 118.700 0.003 0.000 2.171 248 N HA 0.059 4.790 4.740 -0.014 0.000 0.184 248 N C 2.184 177.661 175.510 -0.054 0.000 1.021 248 N CA 1.176 54.218 53.050 -0.013 0.000 0.854 248 N CB -0.497 37.999 38.487 0.014 0.000 0.994 248 N HN 0.433 nan 8.380 nan 0.000 0.426 249 A N 1.093 123.893 122.820 -0.033 0.000 1.969 249 A HA -0.058 4.253 4.320 -0.014 0.000 0.218 249 A C 2.208 179.723 177.584 -0.114 0.000 1.169 249 A CA 0.782 52.787 52.037 -0.053 0.000 0.635 249 A CB -0.488 18.530 19.000 0.031 0.000 0.810 249 A HN 0.187 nan 8.150 nan 0.000 0.445 250 L N -0.158 121.015 121.223 -0.083 0.000 2.023 250 L HA -0.071 4.261 4.340 -0.014 0.000 0.205 250 L C 2.426 179.224 176.870 -0.120 0.000 1.073 250 L CA 1.819 56.610 54.840 -0.082 0.000 0.745 250 L CB -0.628 41.401 42.059 -0.050 0.000 0.900 250 L HN 0.152 nan 8.230 nan 0.000 0.435 251 V N 0.231 120.083 119.914 -0.103 0.000 2.282 251 V HA -0.374 3.738 4.120 -0.014 0.000 0.249 251 V C 2.654 178.625 176.094 -0.205 0.000 1.057 251 V CA 2.328 64.559 62.300 -0.115 0.000 1.032 251 V CB -0.847 30.921 31.823 -0.092 0.000 0.645 251 V HN 0.554 nan 8.190 nan 0.000 0.447 252 K N 0.245 120.477 120.400 -0.280 0.000 2.057 252 K HA -0.184 4.128 4.320 -0.014 0.000 0.207 252 K C 2.168 178.326 176.600 -0.736 0.000 1.049 252 K CA 1.589 57.607 56.287 -0.448 0.000 0.931 252 K CB -0.340 31.875 32.500 -0.476 0.000 0.714 252 K HN 0.432 nan 8.250 nan 0.000 0.440 253 A N 1.059 123.453 122.820 -0.709 0.000 1.933 253 A HA -0.097 4.215 4.320 -0.014 0.000 0.218 253 A C 2.068 179.459 177.584 -0.322 0.000 1.175 253 A CA 1.205 52.842 52.037 -0.667 0.000 0.628 253 A CB -0.428 18.477 19.000 -0.159 0.000 0.814 253 A HN 0.319 nan 8.150 nan 0.000 0.444 254 L N -0.934 120.160 121.223 -0.216 0.000 2.095 254 L HA -0.115 4.217 4.340 -0.014 0.000 0.204 254 L C 2.545 179.343 176.870 -0.120 0.000 1.080 254 L CA 1.322 56.096 54.840 -0.111 0.000 0.759 254 L CB -0.354 41.666 42.059 -0.066 0.000 0.914 254 L HN 0.307 nan 8.230 nan 0.000 0.439 255 K N 0.376 120.673 120.400 -0.171 0.000 2.002 255 K HA -0.160 4.152 4.320 -0.014 0.000 0.209 255 K C 1.510 178.028 176.600 -0.136 0.000 1.048 255 K CA 1.343 57.546 56.287 -0.140 0.000 0.930 255 K CB -0.153 32.255 32.500 -0.153 0.000 0.714 255 K HN 0.293 nan 8.250 nan 0.000 0.438 256 E N 0.327 120.386 120.200 -0.235 0.000 2.438 256 E HA 0.013 4.355 4.350 -0.014 0.000 0.192 256 E C 0.270 176.881 176.600 0.018 0.000 1.110 256 E CA 0.023 56.340 56.400 -0.138 0.000 0.893 256 E CB -0.006 29.557 29.700 -0.229 0.000 0.990 256 E HN 0.498 nan 8.360 nan 0.000 0.490 257 G N 1.208 110.005 108.800 -0.006 0.000 2.341 257 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.292 257 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.292 257 G C 0.319 175.354 174.900 0.225 0.000 1.021 257 G CA 0.315 45.466 45.100 0.085 0.000 0.905 257 G HN 0.375 nan 8.290 nan 0.000 0.508 258 W N -0.411 120.869 121.300 -0.033 0.000 2.388 258 W HA 0.277 4.933 4.660 -0.008 0.000 0.294 258 W C 1.828 178.309 176.519 -0.063 0.000 1.212 258 W CA 1.028 58.347 57.345 -0.044 0.000 1.271 258 W CB -0.287 29.147 29.460 -0.044 0.000 1.126 258 W HN 0.671 nan 8.180 nan 0.000 0.535 259 I N -4.761 115.904 120.570 0.158 0.000 2.865 259 I HA 0.686 4.847 4.170 -0.014 0.000 0.302 259 I C 1.060 177.169 176.117 -0.013 0.000 1.140 259 I CA -0.695 60.619 61.300 0.023 0.000 1.021 259 I CB 1.463 39.459 38.000 -0.007 0.000 1.233 259 I HN -0.233 nan 8.210 nan 0.000 0.427 260 A N 3.845 126.608 122.820 -0.094 0.000 1.903 260 A HA 0.342 4.654 4.320 -0.014 0.000 0.219 260 A C 1.207 178.796 177.584 0.008 0.000 1.191 260 A CA 1.940 53.944 52.037 -0.055 0.000 0.638 260 A CB -1.033 17.776 19.000 -0.319 0.000 0.823 260 A HN 1.481 nan 8.150 nan 0.000 0.451 261 G N -4.096 104.678 108.800 -0.043 0.000 2.430 261 G HA2 0.658 4.610 3.960 -0.014 0.000 0.300 261 G HA3 0.658 4.610 3.960 -0.014 0.000 0.300 261 G C -1.268 173.619 174.900 -0.021 0.000 1.330 261 G CA 0.046 45.145 45.100 -0.002 0.000 0.813 261 G HN 1.416 nan 8.290 nan 0.000 0.487 262 A N -1.406 121.413 122.820 -0.001 0.000 2.549 262 A HA 0.930 5.242 4.320 -0.014 0.000 0.297 262 A C -0.232 177.351 177.584 -0.001 0.000 1.061 262 A CA 0.052 52.083 52.037 -0.010 0.000 0.690 262 A CB 1.859 20.851 19.000 -0.012 0.000 1.287 262 A HN 2.178 nan 8.150 nan 0.000 0.402 263 G N 0.739 109.525 108.800 -0.024 0.000 2.557 263 G HA2 0.599 4.551 3.960 -0.014 0.000 0.310 263 G HA3 0.599 4.551 3.960 -0.014 0.000 0.310 263 G C -1.070 173.790 174.900 -0.067 0.000 1.328 263 G CA -0.398 44.684 45.100 -0.030 0.000 0.945 263 G HN 0.673 nan 8.290 nan 0.000 0.494 264 L N 1.857 123.045 121.223 -0.059 0.000 2.362 264 L HA 0.450 4.782 4.340 -0.014 0.000 0.275 264 L C 0.256 176.946 176.870 -0.299 0.000 0.998 264 L CA -0.743 53.968 54.840 -0.216 0.000 0.820 264 L CB 2.531 44.451 42.059 -0.231 0.000 1.270 264 L HN 0.623 nan 8.230 nan 0.000 0.415 265 D N 1.199 121.358 120.400 -0.402 0.000 2.423 265 D HA 0.090 4.721 4.640 -0.014 0.000 0.212 265 D C -0.072 175.910 176.300 -0.530 0.000 1.060 265 D CA 0.283 54.106 54.000 -0.295 0.000 0.872 265 D CB 0.951 41.667 40.800 -0.141 0.000 1.012 265 D HN 0.238 nan 8.370 nan 0.000 0.503 266 V N -1.201 118.213 119.914 -0.833 0.000 2.680 266 V HA 0.719 4.831 4.120 -0.014 0.000 0.309 266 V C -0.807 174.603 176.094 -1.140 0.000 1.052 266 V CA -0.950 60.830 62.300 -0.867 0.000 0.908 266 V CB 1.337 32.777 31.823 -0.637 0.000 1.001 266 V HN -0.108 nan 8.190 nan 0.000 0.431 267 F N 0.356 120.131 119.950 -0.292 0.000 2.603 267 F HA 0.559 5.077 4.527 -0.014 0.000 0.317 267 F C 1.260 176.824 175.800 -0.394 0.000 1.066 267 F CA -0.908 56.846 58.000 -0.411 0.000 0.941 267 F CB 2.033 40.700 39.000 -0.555 0.000 1.291 267 F HN 0.566 nan 8.300 nan 0.000 0.472 268 E N 0.027 120.060 120.200 -0.279 0.000 2.472 268 E HA -0.109 4.233 4.350 -0.014 0.000 0.200 268 E C -0.048 176.503 176.600 -0.081 0.000 1.046 268 E CA 0.767 57.069 56.400 -0.163 0.000 0.871 268 E CB 0.309 29.933 29.700 -0.127 0.000 0.806 268 E HN 0.474 nan 8.360 nan 0.000 0.533 269 E N 0.698 120.832 120.200 -0.110 0.000 2.321 269 E HA 0.161 4.503 4.350 -0.014 0.000 0.281 269 E C -1.584 175.104 176.600 0.146 0.000 0.910 269 E CA -0.335 56.105 56.400 0.066 0.000 0.770 269 E CB 1.448 31.262 29.700 0.191 0.000 1.225 269 E HN -0.060 nan 8.360 nan 0.000 0.417 270 E N 4.102 124.397 120.200 0.158 0.000 2.275 270 E HA 0.366 4.708 4.350 -0.014 0.000 0.270 270 E C -2.181 174.515 176.600 0.159 0.000 0.882 270 E CA -1.760 54.760 56.400 0.200 0.000 0.758 270 E CB 1.910 31.736 29.700 0.210 0.000 1.195 270 E HN 0.484 nan 8.360 nan 0.000 0.419 271 P HA 0.027 nan 4.420 nan 0.000 0.272 271 P C -1.210 176.248 177.300 0.263 0.000 1.248 271 P CA -0.049 63.167 63.100 0.194 0.000 0.799 271 P CB 0.606 32.392 31.700 0.143 0.000 0.997 272 Y N -0.674 119.661 120.300 0.058 0.000 2.553 272 Y HA 0.529 5.070 4.550 -0.014 0.000 0.347 272 Y C -1.751 174.202 175.900 0.088 0.000 1.019 272 Y CA -1.330 56.770 58.100 0.001 0.000 1.032 272 Y CB 1.876 40.234 38.460 -0.170 0.000 1.284 272 Y HN 0.420 nan 8.280 nan 0.000 0.466 273 Y N 4.843 124.634 120.300 -0.850 0.000 2.358 273 Y HA 0.413 4.955 4.550 -0.013 0.000 0.324 273 Y C -1.785 173.285 175.900 -1.383 0.000 1.123 273 Y CA -0.884 56.645 58.100 -0.952 0.000 1.067 273 Y CB 1.240 39.452 38.460 -0.414 0.000 1.230 273 Y HN 0.680 nan 8.280 nan 0.000 0.429 274 N N 4.607 121.796 118.700 -2.518 0.000 2.640 274 N HA 0.134 4.866 4.740 -0.014 0.000 0.262 274 N C 0.519 175.069 175.510 -1.599 0.000 1.174 274 N CA -0.215 51.873 53.050 -1.604 0.000 0.791 274 N CB 0.808 38.662 38.487 -1.055 0.000 1.279 274 N HN 0.888 nan 8.380 nan 0.000 0.535 275 E N 1.519 120.952 120.200 -1.279 0.000 2.169 275 E HA -0.271 4.071 4.350 -0.014 0.000 0.202 275 E C 0.410 176.779 176.600 -0.384 0.000 1.016 275 E CA 1.299 57.289 56.400 -0.682 0.000 0.817 275 E CB 0.328 29.902 29.700 -0.209 0.000 0.736 275 E HN 0.560 nan 8.360 nan 0.000 0.462 276 E N 0.202 120.193 120.200 -0.348 0.000 2.204 276 E HA -0.146 4.196 4.350 -0.014 0.000 0.194 276 E C 2.020 178.527 176.600 -0.155 0.000 0.989 276 E CA 0.504 56.783 56.400 -0.201 0.000 0.824 276 E CB -0.073 29.526 29.700 -0.169 0.000 0.756 276 E HN 0.292 nan 8.360 nan 0.000 0.477 277 L N -0.518 120.580 121.223 -0.208 0.000 2.298 277 L HA 0.046 4.378 4.340 -0.014 0.000 0.209 277 L C 1.589 178.577 176.870 0.197 0.000 1.084 277 L CA 0.815 55.648 54.840 -0.011 0.000 0.816 277 L CB -0.091 41.994 42.059 0.043 0.000 0.967 277 L HN -0.095 nan 8.230 nan 0.000 0.460 278 F N 0.052 119.876 119.950 -0.209 0.000 2.748 278 F HA 0.070 4.589 4.527 -0.014 0.000 0.299 278 F C 2.058 177.802 175.800 -0.095 0.000 1.154 278 F CA 0.335 58.236 58.000 -0.165 0.000 1.446 278 F CB -0.912 37.933 39.000 -0.258 0.000 1.112 278 F HN 0.163 nan 8.300 nan 0.000 0.584 279 K N 0.024 120.476 120.400 0.087 0.000 2.166 279 K HA 0.090 4.401 4.320 -0.014 0.000 0.201 279 K C 0.639 177.255 176.600 0.026 0.000 1.052 279 K CA 0.176 56.486 56.287 0.039 0.000 0.969 279 K CB -0.024 32.476 32.500 -0.000 0.000 0.761 279 K HN 0.118 nan 8.250 nan 0.000 0.459 280 L N 2.593 123.831 121.223 0.026 0.000 2.584 280 L HA -0.073 4.259 4.340 -0.014 0.000 0.272 280 L C 0.642 177.529 176.870 0.028 0.000 1.195 280 L CA -0.158 54.693 54.840 0.017 0.000 0.920 280 L CB 0.213 42.282 42.059 0.016 0.000 1.173 280 L HN 0.070 nan 8.230 nan 0.000 0.489 281 D N 1.181 121.593 120.400 0.020 0.000 2.277 281 D HA -0.089 4.543 4.640 -0.014 0.000 0.208 281 D C 1.231 177.575 176.300 0.073 0.000 0.962 281 D CA 0.699 54.721 54.000 0.036 0.000 0.865 281 D CB 0.072 40.877 40.800 0.009 0.000 0.939 281 D HN 0.581 nan 8.370 nan 0.000 0.510 282 N N 0.501 119.243 118.700 0.069 0.000 2.484 282 N HA 0.005 4.736 4.740 -0.014 0.000 0.245 282 N C -0.803 174.743 175.510 0.059 0.000 1.184 282 N CA -0.022 53.083 53.050 0.091 0.000 0.884 282 N CB 0.221 38.763 38.487 0.090 0.000 1.182 282 N HN -0.150 nan 8.380 nan 0.000 0.493 283 V N 0.043 119.990 119.914 0.054 0.000 2.623 283 V HA 0.368 4.480 4.120 -0.014 0.000 0.304 283 V C -0.466 175.650 176.094 0.037 0.000 1.054 283 V CA -0.949 61.380 62.300 0.049 0.000 0.882 283 V CB 2.153 34.016 31.823 0.067 0.000 1.002 283 V HN -0.063 nan 8.190 nan 0.000 0.424 284 V N 6.236 126.168 119.914 0.031 0.000 2.513 284 V HA 0.608 4.720 4.120 -0.014 0.000 0.299 284 V C -0.414 175.702 176.094 0.037 0.000 1.035 284 V CA -0.475 61.835 62.300 0.017 0.000 0.889 284 V CB 1.797 33.622 31.823 0.004 0.000 0.988 284 V HN 0.679 nan 8.190 nan 0.000 0.440 285 L N 4.377 125.616 121.223 0.027 0.000 2.386 285 L HA 0.837 5.169 4.340 -0.014 0.000 0.271 285 L C -0.166 176.757 176.870 0.088 0.000 0.993 285 L CA -0.446 54.460 54.840 0.110 0.000 0.819 285 L CB 2.546 44.620 42.059 0.025 0.000 1.294 285 L HN 0.763 nan 8.230 nan 0.000 0.414 286 T N -1.782 112.868 114.554 0.160 0.000 2.893 286 T HA 0.453 4.795 4.350 -0.014 0.000 0.293 286 T C -2.640 172.192 174.700 0.220 0.000 1.027 286 T CA -2.045 60.127 62.100 0.119 0.000 0.988 286 T CB 2.065 70.966 68.868 0.054 0.000 1.043 286 T HN 0.401 nan 8.240 nan 0.000 0.461 287 P HA 0.042 nan 4.420 nan 0.000 0.246 287 P C 0.208 177.656 177.300 0.247 0.000 1.675 287 P CA 0.375 63.608 63.100 0.220 0.000 0.908 287 P CB -1.356 30.422 31.700 0.130 0.000 1.890 288 H N 1.222 120.348 119.070 0.094 0.000 2.680 288 H HA -0.135 4.413 4.556 -0.013 0.000 0.328 288 H C 0.135 175.462 175.328 -0.003 0.000 1.139 288 H CA -0.169 55.890 56.048 0.017 0.000 1.124 288 H CB -0.876 28.910 29.762 0.039 0.000 1.584 288 H HN 0.431 nan 8.280 nan 0.000 0.410 289 I N -1.297 119.328 120.570 0.093 0.000 3.762 289 I HA 0.350 4.511 4.170 -0.014 0.000 0.333 289 I C 1.709 177.814 176.117 -0.020 0.000 1.566 289 I CA 0.125 61.421 61.300 -0.006 0.000 1.129 289 I CB 0.370 38.364 38.000 -0.009 0.000 1.218 289 I HN 0.309 nan 8.210 nan 0.000 0.456 290 G N 2.164 110.975 108.800 0.019 0.000 2.475 290 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.220 290 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.220 290 G C 1.392 176.267 174.900 -0.043 0.000 1.125 290 G CA 1.339 46.437 45.100 -0.004 0.000 0.755 290 G HN 0.621 nan 8.290 nan 0.000 0.565 291 S N -0.817 114.837 115.700 -0.075 0.000 2.568 291 S HA 0.604 5.065 4.470 -0.014 0.000 0.232 291 S C 1.034 175.567 174.600 -0.111 0.000 0.975 291 S CA 0.401 58.542 58.200 -0.099 0.000 0.949 291 S CB 0.813 63.934 63.200 -0.132 0.000 0.829 291 S HN 0.530 nan 8.310 nan 0.000 0.479 292 A N 2.427 125.180 122.820 -0.111 0.000 3.037 292 A HA 0.601 4.913 4.320 -0.014 0.000 0.272 292 A C 0.540 178.001 177.584 -0.206 0.000 1.723 292 A CA -0.353 51.601 52.037 -0.138 0.000 1.413 292 A CB -0.869 18.058 19.000 -0.122 0.000 1.112 292 A HN 0.657 nan 8.150 nan 0.000 0.606 293 S N -0.392 115.192 115.700 -0.194 0.000 2.526 293 S HA 0.618 5.080 4.470 -0.014 0.000 0.293 293 S C 0.405 174.891 174.600 -0.190 0.000 1.092 293 S CA -0.597 57.453 58.200 -0.250 0.000 0.980 293 S CB 0.555 63.689 63.200 -0.110 0.000 1.048 293 S HN 0.223 nan 8.310 nan 0.000 0.483 294 F N 2.519 122.477 119.950 0.012 0.000 2.111 294 F HA -0.043 4.476 4.527 -0.013 0.000 0.300 294 F C 2.591 178.400 175.800 0.016 0.000 1.088 294 F CA 2.044 60.054 58.000 0.017 0.000 1.243 294 F CB -1.202 37.807 39.000 0.015 0.000 0.996 294 F HN 0.827 nan 8.300 nan 0.000 0.483 295 G N -0.721 108.181 108.800 0.170 0.000 2.464 295 G HA2 -0.120 3.832 3.960 -0.014 0.000 0.214 295 G HA3 -0.120 3.832 3.960 -0.014 0.000 0.214 295 G C 1.926 176.857 174.900 0.053 0.000 1.218 295 G CA 1.067 46.227 45.100 0.099 0.000 0.794 295 G HN 0.498 nan 8.290 nan 0.000 0.542 296 A N 0.540 123.368 122.820 0.013 0.000 1.917 296 A HA -0.095 4.217 4.320 -0.014 0.000 0.219 296 A C 2.485 180.052 177.584 -0.030 0.000 1.182 296 A CA 1.836 53.859 52.037 -0.024 0.000 0.633 296 A CB -0.363 18.605 19.000 -0.055 0.000 0.819 296 A HN 0.244 nan 8.150 nan 0.000 0.448 297 R N -0.550 119.949 120.500 -0.001 0.000 2.115 297 R HA -0.085 4.246 4.340 -0.014 0.000 0.230 297 R C 2.109 178.490 176.300 0.135 0.000 1.111 297 R CA 1.359 57.493 56.100 0.056 0.000 0.976 297 R CB -0.617 29.731 30.300 0.079 0.000 0.870 297 R HN 0.853 nan 8.270 nan 0.000 0.445 298 E N -0.131 120.136 120.200 0.112 0.000 2.028 298 E HA -0.115 4.227 4.350 -0.014 0.000 0.191 298 E C 1.981 178.637 176.600 0.093 0.000 0.988 298 E CA 1.220 57.688 56.400 0.112 0.000 0.799 298 E CB -0.257 29.504 29.700 0.101 0.000 0.755 298 E HN 0.342 nan 8.360 nan 0.000 0.447 299 G N 1.038 109.874 108.800 0.061 0.000 2.440 299 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.218 299 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.218 299 G C 1.584 176.508 174.900 0.041 0.000 1.154 299 G CA 1.078 46.203 45.100 0.041 0.000 0.767 299 G HN 0.217 nan 8.290 nan 0.000 0.552 300 M N 0.676 120.283 119.600 0.013 0.000 2.202 300 M HA -0.020 4.451 4.480 -0.014 0.000 0.262 300 M C 2.948 179.375 176.300 0.212 0.000 1.063 300 M CA 1.339 56.611 55.300 -0.047 0.000 1.097 300 M CB -0.124 32.233 32.600 -0.405 0.000 1.382 300 M HN 0.346 nan 8.290 nan 0.000 0.413 301 A N -0.005 123.011 122.820 0.327 0.000 1.898 301 A HA -0.121 4.191 4.320 -0.014 0.000 0.214 301 A C 1.896 179.559 177.584 0.133 0.000 1.183 301 A CA 1.357 53.569 52.037 0.292 0.000 0.622 301 A CB -0.492 18.608 19.000 0.166 0.000 0.824 301 A HN 0.460 nan 8.150 nan 0.000 0.444 302 E N -0.562 119.696 120.200 0.097 0.000 2.031 302 E HA -0.203 4.139 4.350 -0.014 0.000 0.193 302 E C 1.960 178.595 176.600 0.059 0.000 0.994 302 E CA 1.327 57.766 56.400 0.064 0.000 0.800 302 E CB -0.292 29.440 29.700 0.053 0.000 0.752 302 E HN 0.458 nan 8.360 nan 0.000 0.447 303 L N 0.839 122.097 121.223 0.058 0.000 2.042 303 L HA -0.155 4.177 4.340 -0.014 0.000 0.210 303 L C 2.246 179.149 176.870 0.055 0.000 1.076 303 L CA 1.396 56.264 54.840 0.048 0.000 0.749 303 L CB -0.546 41.533 42.059 0.033 0.000 0.893 303 L HN -0.012 nan 8.230 nan 0.000 0.432 304 V N -0.219 119.744 119.914 0.081 0.000 2.568 304 V HA -0.289 3.823 4.120 -0.014 0.000 0.253 304 V C 2.628 178.735 176.094 0.021 0.000 1.072 304 V CA 1.655 64.000 62.300 0.076 0.000 1.084 304 V CB -0.684 31.234 31.823 0.157 0.000 0.676 304 V HN 0.658 nan 8.190 nan 0.000 0.469 305 A N -0.950 121.883 122.820 0.022 0.000 1.935 305 A HA -0.078 4.233 4.320 -0.014 0.000 0.214 305 A C 2.205 179.811 177.584 0.036 0.000 1.178 305 A CA 1.049 53.087 52.037 0.002 0.000 0.640 305 A CB -0.254 18.755 19.000 0.015 0.000 0.825 305 A HN 0.521 nan 8.150 nan 0.000 0.447 306 K N 0.193 120.622 120.400 0.047 0.000 2.148 306 K HA -0.074 4.238 4.320 -0.014 0.000 0.204 306 K C 1.537 178.176 176.600 0.064 0.000 1.050 306 K CA 1.146 57.467 56.287 0.057 0.000 0.942 306 K CB -0.209 32.320 32.500 0.048 0.000 0.724 306 K HN 0.398 nan 8.250 nan 0.000 0.446 307 N N 1.047 119.779 118.700 0.053 0.000 2.188 307 N HA -0.094 4.638 4.740 -0.014 0.000 0.184 307 N C 1.819 177.375 175.510 0.075 0.000 1.018 307 N CA 0.945 54.030 53.050 0.059 0.000 0.858 307 N CB 0.053 38.565 38.487 0.042 0.000 0.989 307 N HN 0.172 nan 8.380 nan 0.000 0.426 308 L N 0.622 121.876 121.223 0.052 0.000 2.095 308 L HA -0.033 4.299 4.340 -0.014 0.000 0.204 308 L C 2.053 179.105 176.870 0.304 0.000 1.080 308 L CA 0.553 55.446 54.840 0.087 0.000 0.759 308 L CB -0.249 41.668 42.059 -0.237 0.000 0.914 308 L HN 0.081 nan 8.230 nan 0.000 0.439 309 I N 0.481 121.202 120.570 0.252 0.000 2.493 309 I HA -0.197 3.965 4.170 -0.014 0.000 0.254 309 I C 2.746 178.939 176.117 0.126 0.000 1.160 309 I CA 1.353 62.809 61.300 0.260 0.000 1.445 309 I CB -1.425 36.684 38.000 0.182 0.000 1.086 309 I HN 0.147 nan 8.210 nan 0.000 0.433 310 A N 0.018 122.898 122.820 0.100 0.000 1.968 310 A HA -0.187 4.125 4.320 -0.014 0.000 0.217 310 A C 2.222 179.807 177.584 0.002 0.000 1.169 310 A CA 0.823 52.888 52.037 0.046 0.000 0.638 310 A CB -0.806 18.229 19.000 0.059 0.000 0.812 310 A HN 0.342 nan 8.150 nan 0.000 0.446 311 F N 0.610 120.474 119.950 -0.144 0.000 2.293 311 F HA 0.010 4.529 4.527 -0.014 0.000 0.297 311 F C 2.109 177.624 175.800 -0.474 0.000 1.089 311 F CA 1.732 59.540 58.000 -0.320 0.000 1.377 311 F CB -0.008 38.786 39.000 -0.343 0.000 1.051 311 F HN 0.192 nan 8.300 nan 0.000 0.511 312 K N 0.551 120.764 120.400 -0.312 0.000 2.097 312 K HA -0.117 4.195 4.320 -0.014 0.000 0.205 312 K C 1.500 177.901 176.600 -0.331 0.000 1.050 312 K CA 1.134 57.148 56.287 -0.454 0.000 0.938 312 K CB -0.114 32.280 32.500 -0.177 0.000 0.718 312 K HN 0.206 nan 8.250 nan 0.000 0.442 313 R N -0.092 120.280 120.500 -0.212 0.000 2.423 313 R HA 0.078 4.410 4.340 -0.014 0.000 0.248 313 R C 0.458 176.642 176.300 -0.194 0.000 1.019 313 R CA 0.431 56.436 56.100 -0.159 0.000 1.119 313 R CB 0.126 30.377 30.300 -0.081 0.000 1.176 313 R HN 0.452 nan 8.270 nan 0.000 0.526 314 G N 1.653 110.260 108.800 -0.322 0.000 2.283 314 G HA2 -0.321 3.631 3.960 -0.014 0.000 0.280 314 G HA3 -0.321 3.631 3.960 -0.014 0.000 0.280 314 G C -0.294 174.474 174.900 -0.219 0.000 1.029 314 G CA 0.514 45.422 45.100 -0.320 0.000 0.840 314 G HN 0.487 nan 8.290 nan 0.000 0.505 315 E N -1.251 118.835 120.200 -0.189 0.000 2.281 315 E HA 0.702 5.044 4.350 -0.014 0.000 0.257 315 E C -0.379 176.197 176.600 -0.040 0.000 0.971 315 E CA -1.389 54.961 56.400 -0.084 0.000 0.839 315 E CB 1.138 30.813 29.700 -0.041 0.000 1.238 315 E HN 0.102 nan 8.360 nan 0.000 0.412 316 I N 1.932 122.522 120.570 0.035 0.000 2.312 316 I HA 0.198 4.360 4.170 -0.014 0.000 0.291 316 I C -2.291 173.897 176.117 0.119 0.000 1.031 316 I CA -2.213 59.161 61.300 0.123 0.000 1.293 316 I CB 0.173 38.250 38.000 0.128 0.000 1.403 316 I HN 0.191 nan 8.210 nan 0.000 0.484 317 P HA 0.007 nan 4.420 nan 0.000 0.263 317 P C -1.922 175.434 177.300 0.094 0.000 1.175 317 P CA -0.612 62.565 63.100 0.128 0.000 0.761 317 P CB 0.051 31.845 31.700 0.156 0.000 0.794 318 P HA -0.140 nan 4.420 nan 0.000 0.215 318 P C 0.392 177.719 177.300 0.045 0.000 1.157 318 P CA 1.749 64.879 63.100 0.050 0.000 0.874 318 P CB -0.156 31.569 31.700 0.042 0.000 0.790 319 T N -2.725 111.857 114.554 0.047 0.000 3.378 319 T HA 0.465 4.807 4.350 -0.014 0.000 0.359 319 T C -0.420 174.302 174.700 0.037 0.000 1.815 319 T CA -0.783 61.341 62.100 0.039 0.000 1.509 319 T CB -0.643 68.246 68.868 0.036 0.000 1.049 319 T HN -0.212 nan 8.240 nan 0.000 0.705 320 L N 3.500 124.744 121.223 0.036 0.000 2.264 320 L HA 0.499 4.831 4.340 -0.014 0.000 0.289 320 L C 1.019 177.861 176.870 -0.047 0.000 1.044 320 L CA -0.190 54.662 54.840 0.019 0.000 0.807 320 L CB 0.958 43.058 42.059 0.068 0.000 1.192 320 L HN 0.310 nan 8.230 nan 0.000 0.425 321 V N 3.415 123.262 119.914 -0.112 0.000 2.283 321 V HA -0.132 3.980 4.120 -0.014 0.000 0.243 321 V C 0.715 176.672 176.094 -0.228 0.000 1.039 321 V CA 1.636 63.795 62.300 -0.235 0.000 1.016 321 V CB -0.869 30.647 31.823 -0.511 0.000 0.650 321 V HN 1.009 nan 8.190 nan 0.000 0.449 322 N N 0.516 119.083 118.700 -0.220 0.000 2.719 322 N HA 0.178 4.910 4.740 -0.014 0.000 0.243 322 N C 0.617 176.007 175.510 -0.200 0.000 1.104 322 N CA -0.149 52.779 53.050 -0.204 0.000 0.981 322 N CB 0.230 38.591 38.487 -0.210 0.000 1.290 322 N HN 0.140 nan 8.380 nan 0.000 0.513 323 R N 0.829 121.243 120.500 -0.143 0.000 2.189 323 R HA -0.089 4.243 4.340 -0.014 0.000 0.218 323 R C 0.355 176.577 176.300 -0.131 0.000 1.074 323 R CA 0.922 56.949 56.100 -0.121 0.000 0.991 323 R CB 0.101 30.364 30.300 -0.063 0.000 0.883 323 R HN 0.634 nan 8.270 nan 0.000 0.457 324 E N 0.224 120.350 120.200 -0.124 0.000 2.510 324 E HA -0.099 4.243 4.350 -0.014 0.000 0.202 324 E C 1.408 177.926 176.600 -0.137 0.000 1.072 324 E CA 0.377 56.713 56.400 -0.106 0.000 0.883 324 E CB -0.145 29.503 29.700 -0.088 0.000 0.818 324 E HN 0.031 nan 8.360 nan 0.000 0.548 325 V N 0.226 120.008 119.914 -0.220 0.000 3.590 325 V HA 0.071 4.183 4.120 -0.014 0.000 0.265 325 V C 1.475 177.397 176.094 -0.287 0.000 1.239 325 V CA 0.247 62.375 62.300 -0.288 0.000 1.117 325 V CB -0.165 31.382 31.823 -0.460 0.000 0.818 325 V HN 0.311 nan 8.190 nan 0.000 0.451 326 I N 0.581 121.023 120.570 -0.214 0.000 2.208 326 I HA -0.287 3.875 4.170 -0.014 0.000 0.245 326 I C 2.459 178.581 176.117 0.009 0.000 1.097 326 I CA 2.261 63.531 61.300 -0.050 0.000 1.363 326 I CB -0.399 37.600 38.000 -0.001 0.000 1.051 326 I HN 0.354 nan 8.210 nan 0.000 0.413 327 K N 1.734 122.118 120.400 -0.025 0.000 1.973 327 K HA -0.203 4.108 4.320 -0.014 0.000 0.210 327 K C 2.092 178.695 176.600 0.004 0.000 1.045 327 K CA 1.791 58.074 56.287 -0.007 0.000 0.937 327 K CB -0.245 32.242 32.500 -0.021 0.000 0.721 327 K HN 0.032 nan 8.250 nan 0.000 0.438 328 I N 0.903 121.462 120.570 -0.018 0.000 2.479 328 I HA -0.195 3.967 4.170 -0.014 0.000 0.258 328 I C 1.242 177.385 176.117 0.043 0.000 1.165 328 I CA 1.366 62.663 61.300 -0.005 0.000 1.422 328 I CB -0.433 37.544 38.000 -0.038 0.000 1.087 328 I HN 0.318 nan 8.210 nan 0.000 0.441 329 R N 0.477 121.030 120.500 0.089 0.000 2.687 329 R HA 0.258 4.589 4.340 -0.014 0.000 0.265 329 R C -1.312 175.140 176.300 0.253 0.000 1.048 329 R CA -0.860 55.342 56.100 0.171 0.000 0.884 329 R CB 1.174 31.618 30.300 0.241 0.000 1.258 329 R HN 0.073 nan 8.270 nan 0.000 0.469 330 K N 3.113 123.620 120.400 0.178 0.000 2.172 330 K HA 0.456 4.768 4.320 -0.014 0.000 0.276 330 K C -2.292 174.317 176.600 0.015 0.000 1.013 330 K CA -1.714 54.647 56.287 0.123 0.000 0.913 330 K CB 1.571 34.089 32.500 0.030 0.000 1.055 330 K HN 0.269 nan 8.250 nan 0.000 0.461 331 P HA 0.102 nan 4.420 nan 0.000 0.266 331 P C -0.218 176.572 177.300 -0.850 0.000 1.215 331 P CA 0.351 63.067 63.100 -0.640 0.000 0.763 331 P CB 0.632 32.092 31.700 -0.401 0.000 0.806 332 G N 2.367 110.290 108.800 -1.463 0.000 2.352 332 G HA2 0.215 4.166 3.960 -0.014 0.000 0.303 332 G HA3 0.215 4.166 3.960 -0.014 0.000 0.303 332 G C -1.297 173.246 174.900 -0.594 0.000 1.593 332 G CA -0.942 43.562 45.100 -0.993 0.000 0.963 332 G HN 0.278 nan 8.290 nan 0.000 0.685 333 F N 0.000 119.764 119.950 -0.310 0.000 2.286 333 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 333 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 333 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574