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_E 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 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.086 121.407 120.400 -0.132 0.000 2.000 2 K HA -0.003 4.316 4.320 -0.001 0.000 0.218 2 K C -1.507 174.953 176.600 -0.233 0.000 1.053 2 K CA 1.434 57.632 56.287 -0.147 0.000 0.946 2 K CB -1.846 30.577 32.500 -0.128 0.000 0.723 2 K HN 0.236 nan 8.250 nan 0.000 0.446 3 P HA -0.049 nan 4.420 nan 0.000 0.264 3 P C -0.685 176.401 177.300 -0.358 0.000 1.179 3 P CA 0.852 63.562 63.100 -0.650 0.000 0.763 3 P CB 0.314 31.213 31.700 -1.336 0.000 0.806 4 K N 1.515 121.797 120.400 -0.197 0.000 2.244 4 K HA 0.631 4.950 4.320 -0.001 0.000 0.260 4 K C -1.027 175.658 176.600 0.142 0.000 0.951 4 K CA -0.917 55.380 56.287 0.017 0.000 0.826 4 K CB 2.170 34.673 32.500 0.004 0.000 1.108 4 K HN 0.138 nan 8.250 nan 0.000 0.433 5 V N 4.394 124.450 119.914 0.236 0.000 2.789 5 V HA 0.575 4.694 4.120 -0.001 0.000 0.311 5 V C -1.830 174.387 176.094 0.205 0.000 1.073 5 V CA -0.842 61.588 62.300 0.216 0.000 0.921 5 V CB 1.485 33.391 31.823 0.138 0.000 1.009 5 V HN 0.696 nan 8.190 nan 0.000 0.426 6 F N 6.870 126.841 119.950 0.035 0.000 2.482 6 F HA 0.720 5.246 4.527 -0.001 0.000 0.331 6 F C -0.569 175.237 175.800 0.010 0.000 1.115 6 F CA -0.949 57.065 58.000 0.023 0.000 0.955 6 F CB 1.406 40.414 39.000 0.014 0.000 1.136 6 F HN 0.405 nan 8.300 nan 0.000 0.452 7 I N 5.859 125.998 120.570 -0.718 0.000 2.355 7 I HA 0.145 4.314 4.170 -0.001 0.000 0.288 7 I C 1.016 176.604 176.117 -0.882 0.000 0.999 7 I CA -0.419 60.526 61.300 -0.593 0.000 1.163 7 I CB 1.975 39.778 38.000 -0.328 0.000 1.316 7 I HN 0.780 nan 8.210 nan 0.000 0.454 8 T N 2.097 116.271 114.554 -0.633 0.000 3.139 8 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 8 T C 0.713 175.386 174.700 -0.044 0.000 1.164 8 T CA 0.715 62.606 62.100 -0.348 0.000 1.075 8 T CB -0.101 68.715 68.868 -0.086 0.000 0.904 8 T HN 0.528 nan 8.240 nan 0.000 0.540 9 R N -0.077 120.353 120.500 -0.118 0.000 2.664 9 R HA 0.380 4.719 4.340 -0.001 0.000 0.266 9 R C -1.921 174.293 176.300 -0.144 0.000 1.046 9 R CA -0.585 55.485 56.100 -0.050 0.000 0.885 9 R CB 1.137 31.415 30.300 -0.037 0.000 1.254 9 R HN 0.203 nan 8.270 nan 0.000 0.465 10 E N 3.445 123.575 120.200 -0.118 0.000 1.985 10 E HA 0.147 4.497 4.350 -0.001 0.000 0.268 10 E C -0.055 176.445 176.600 -0.166 0.000 1.219 10 E CA -0.081 56.241 56.400 -0.131 0.000 0.942 10 E CB -0.065 29.573 29.700 -0.102 0.000 1.045 10 E HN 0.398 nan 8.360 nan 0.000 0.413 11 I N 0.892 121.322 120.570 -0.233 0.000 2.783 11 I HA 0.550 4.719 4.170 -0.001 0.000 0.312 11 I C -2.182 173.853 176.117 -0.137 0.000 0.988 11 I CA -3.004 58.117 61.300 -0.298 0.000 1.182 11 I CB 0.703 38.368 38.000 -0.558 0.000 1.368 11 I HN 0.184 nan 8.210 nan 0.000 0.511 12 P HA -0.075 nan 4.420 nan 0.000 0.257 12 P C 0.294 177.588 177.300 -0.011 0.000 1.162 12 P CA 0.505 63.606 63.100 0.002 0.000 0.762 12 P CB 0.373 32.109 31.700 0.060 0.000 0.753 13 E N 3.736 123.933 120.200 -0.006 0.000 2.352 13 E HA -0.213 4.136 4.350 -0.001 0.000 0.203 13 E C 1.464 178.065 176.600 0.001 0.000 1.024 13 E CA 1.170 57.565 56.400 -0.007 0.000 0.842 13 E CB -0.647 29.054 29.700 0.001 0.000 0.753 13 E HN 0.253 nan 8.360 nan 0.000 0.508 14 V N -0.938 118.983 119.914 0.013 0.000 2.548 14 V HA -0.060 4.059 4.120 -0.001 0.000 0.249 14 V C 1.810 177.912 176.094 0.014 0.000 1.055 14 V CA 2.113 64.425 62.300 0.020 0.000 1.065 14 V CB -0.398 31.446 31.823 0.034 0.000 0.681 14 V HN 0.431 nan 8.190 nan 0.000 0.462 15 G N -0.218 108.585 108.800 0.004 0.000 2.425 15 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.213 15 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.213 15 G C 1.524 176.404 174.900 -0.032 0.000 1.201 15 G CA 0.982 46.076 45.100 -0.010 0.000 0.799 15 G HN 0.495 nan 8.290 nan 0.000 0.534 16 I N 0.650 121.194 120.570 -0.045 0.000 2.185 16 I HA -0.238 3.931 4.170 -0.001 0.000 0.246 16 I C 2.692 178.801 176.117 -0.015 0.000 1.088 16 I CA 1.592 62.866 61.300 -0.044 0.000 1.347 16 I CB -0.141 37.833 38.000 -0.044 0.000 1.041 16 I HN 0.141 nan 8.210 nan 0.000 0.415 17 K N 0.413 120.811 120.400 -0.004 0.000 2.283 17 K HA -0.082 4.237 4.320 -0.001 0.000 0.202 17 K C 2.094 178.707 176.600 0.021 0.000 1.048 17 K CA 0.961 57.255 56.287 0.011 0.000 0.948 17 K CB 0.095 32.602 32.500 0.012 0.000 0.742 17 K HN 0.275 nan 8.250 nan 0.000 0.458 18 M N -0.172 119.438 119.600 0.016 0.000 2.287 18 M HA -0.039 4.440 4.480 -0.001 0.000 0.266 18 M C 1.738 178.062 176.300 0.040 0.000 1.079 18 M CA 1.012 56.329 55.300 0.028 0.000 1.146 18 M CB 0.164 32.777 32.600 0.021 0.000 1.374 18 M HN 0.108 nan 8.290 nan 0.000 0.435 19 L N -0.566 120.660 121.223 0.006 0.000 2.095 19 L HA -0.121 4.218 4.340 -0.001 0.000 0.204 19 L C 2.233 179.167 176.870 0.105 0.000 1.080 19 L CA 0.843 55.685 54.840 0.003 0.000 0.759 19 L CB -0.482 41.487 42.059 -0.148 0.000 0.914 19 L HN 0.225 nan 8.230 nan 0.000 0.439 20 E N 0.973 121.210 120.200 0.062 0.000 2.200 20 E HA -0.282 4.067 4.350 -0.001 0.000 0.211 20 E C 0.554 177.208 176.600 0.090 0.000 1.048 20 E CA 1.842 58.284 56.400 0.070 0.000 0.851 20 E CB -0.080 29.645 29.700 0.042 0.000 0.747 20 E HN 0.568 nan 8.360 nan 0.000 0.462 21 D N -1.290 119.166 120.400 0.092 0.000 3.058 21 D HA 0.088 4.727 4.640 -0.001 0.000 0.272 21 D C 0.270 176.638 176.300 0.113 0.000 1.350 21 D CA -0.020 54.030 54.000 0.084 0.000 0.863 21 D CB 0.507 41.343 40.800 0.060 0.000 1.064 21 D HN 0.096 nan 8.370 nan 0.000 0.488 22 E N -0.877 119.429 120.200 0.176 0.000 2.209 22 E HA 0.108 4.457 4.350 -0.001 0.000 0.192 22 E C -0.634 176.055 176.600 0.149 0.000 0.979 22 E CA 0.083 56.604 56.400 0.202 0.000 1.419 22 E CB 0.535 30.451 29.700 0.360 0.000 3.128 22 E HN 0.153 nan 8.360 nan 0.000 0.975 23 F N 0.747 120.696 119.950 -0.003 0.000 2.675 23 F HA 0.401 4.928 4.527 -0.001 0.000 0.324 23 F C 0.221 176.009 175.800 -0.020 0.000 1.106 23 F CA -0.965 57.018 58.000 -0.028 0.000 0.970 23 F CB 1.131 40.119 39.000 -0.020 0.000 1.385 23 F HN -0.358 nan 8.300 nan 0.000 0.489 24 E N 1.972 122.274 120.200 0.170 0.000 2.014 24 E HA 0.390 4.739 4.350 -0.001 0.000 0.275 24 E C -1.488 175.195 176.600 0.137 0.000 0.997 24 E CA -0.215 56.246 56.400 0.101 0.000 0.804 24 E CB 0.860 30.588 29.700 0.046 0.000 1.090 24 E HN 0.379 nan 8.360 nan 0.000 0.401 25 V N 4.275 124.257 119.914 0.114 0.000 2.439 25 V HA 0.416 4.535 4.120 -0.001 0.000 0.282 25 V C 0.349 176.496 176.094 0.087 0.000 1.039 25 V CA -0.484 61.870 62.300 0.090 0.000 0.913 25 V CB 1.409 33.263 31.823 0.050 0.000 0.983 25 V HN 0.595 nan 8.190 nan 0.000 0.460 26 E N 3.130 123.395 120.200 0.108 0.000 2.304 26 E HA 0.654 5.004 4.350 -0.001 0.000 0.277 26 E C -2.140 174.515 176.600 0.091 0.000 0.898 26 E CA -0.426 56.066 56.400 0.152 0.000 0.764 26 E CB 2.618 32.472 29.700 0.258 0.000 1.216 26 E HN 0.482 nan 8.360 nan 0.000 0.419 27 V N 3.888 123.834 119.914 0.053 0.000 2.789 27 V HA 0.355 4.475 4.120 -0.001 0.000 0.311 27 V C -0.156 176.001 176.094 0.105 0.000 1.073 27 V CA -1.005 61.247 62.300 -0.080 0.000 0.921 27 V CB 1.825 33.589 31.823 -0.097 0.000 1.009 27 V HN 0.765 nan 8.190 nan 0.000 0.426 28 W N 2.979 124.151 121.300 -0.214 0.000 2.293 28 W HA 0.208 4.868 4.660 -0.001 0.000 0.342 28 W C 1.018 177.519 176.519 -0.030 0.000 1.274 28 W CA 0.417 57.749 57.345 -0.021 0.000 1.290 28 W CB 0.954 30.394 29.460 -0.033 0.000 1.176 28 W HN 0.839 nan 8.180 nan 0.000 0.570 29 G N 2.806 111.326 108.800 -0.468 0.000 2.656 29 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.211 29 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.211 29 G C 0.174 174.655 174.900 -0.698 0.000 1.137 29 G CA -0.114 44.681 45.100 -0.507 0.000 0.802 29 G HN 0.596 nan 8.290 nan 0.000 0.527 30 D N 0.742 120.357 120.400 -1.309 0.000 2.302 30 D HA 0.051 4.690 4.640 -0.001 0.000 0.248 30 D C 1.523 177.553 176.300 -0.450 0.000 1.094 30 D CA -0.156 53.367 54.000 -0.794 0.000 0.897 30 D CB 1.508 41.876 40.800 -0.720 0.000 1.200 30 D HN 0.482 nan 8.370 nan 0.000 0.429 31 E N 3.398 123.474 120.200 -0.208 0.000 2.058 31 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 31 E C 0.594 177.202 176.600 0.013 0.000 0.997 31 E CA 0.643 56.995 56.400 -0.080 0.000 0.801 31 E CB 0.020 29.691 29.700 -0.048 0.000 0.746 31 E HN 0.266 nan 8.360 nan 0.000 0.450 32 K N 1.482 121.907 120.400 0.042 0.000 2.414 32 K HA -0.040 4.279 4.320 -0.001 0.000 0.272 32 K C -0.590 176.154 176.600 0.240 0.000 0.993 32 K CA -0.164 56.195 56.287 0.121 0.000 0.964 32 K CB 0.528 33.097 32.500 0.114 0.000 0.925 32 K HN -0.085 nan 8.250 nan 0.000 0.487 33 E N 2.561 122.873 120.200 0.187 0.000 2.694 33 E HA -0.114 4.235 4.350 -0.001 0.000 0.250 33 E C -0.123 176.611 176.600 0.223 0.000 0.963 33 E CA 0.402 56.912 56.400 0.183 0.000 0.949 33 E CB 0.059 29.819 29.700 0.100 0.000 0.911 33 E HN 0.406 nan 8.360 nan 0.000 0.500 34 I N 5.309 125.980 120.570 0.167 0.000 2.821 34 I HA -0.036 4.134 4.170 -0.001 0.000 0.294 34 I C -1.892 174.144 176.117 -0.136 0.000 1.210 34 I CA -1.350 59.828 61.300 -0.204 0.000 1.430 34 I CB 0.615 38.139 38.000 -0.794 0.000 1.356 34 I HN 0.401 nan 8.210 nan 0.000 0.563 35 P HA -0.019 nan 4.420 nan 0.000 0.265 35 P C 0.014 177.244 177.300 -0.116 0.000 1.187 35 P CA 0.046 63.106 63.100 -0.067 0.000 0.766 35 P CB 0.420 32.099 31.700 -0.035 0.000 0.820 36 R N 1.829 122.285 120.500 -0.073 0.000 2.341 36 R HA -0.175 4.165 4.340 -0.001 0.000 0.213 36 R C 0.899 177.142 176.300 -0.094 0.000 1.082 36 R CA 1.437 57.489 56.100 -0.080 0.000 1.017 36 R CB 0.125 30.393 30.300 -0.053 0.000 0.860 36 R HN 0.524 nan 8.270 nan 0.000 0.473 37 E N -0.194 119.948 120.200 -0.096 0.000 2.057 37 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 37 E C 1.733 178.251 176.600 -0.137 0.000 0.959 37 E CA 0.596 56.939 56.400 -0.094 0.000 0.828 37 E CB 0.018 29.679 29.700 -0.065 0.000 0.800 37 E HN 0.120 nan 8.360 nan 0.000 0.460 38 I N 1.232 121.696 120.570 -0.177 0.000 2.335 38 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 38 I C 2.326 178.250 176.117 -0.323 0.000 1.129 38 I CA 0.919 62.070 61.300 -0.248 0.000 1.402 38 I CB -0.935 36.856 38.000 -0.348 0.000 1.069 38 I HN 0.166 nan 8.210 nan 0.000 0.424 39 L N 0.960 122.000 121.223 -0.305 0.000 2.005 39 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 39 L C 2.370 179.087 176.870 -0.254 0.000 1.072 39 L CA 1.719 56.383 54.840 -0.294 0.000 0.744 39 L CB -0.657 41.293 42.059 -0.181 0.000 0.895 39 L HN 0.084 nan 8.230 nan 0.000 0.433 40 L N -0.421 120.694 121.223 -0.179 0.000 2.265 40 L HA -0.215 4.124 4.340 -0.001 0.000 0.215 40 L C 2.518 179.302 176.870 -0.144 0.000 1.117 40 L CA 1.400 56.157 54.840 -0.139 0.000 0.782 40 L CB -0.446 41.552 42.059 -0.103 0.000 0.914 40 L HN 0.392 nan 8.230 nan 0.000 0.441 41 K N -0.391 119.904 120.400 -0.174 0.000 2.211 41 K HA -0.068 4.251 4.320 -0.001 0.000 0.201 41 K C 2.044 178.516 176.600 -0.213 0.000 1.052 41 K CA 0.378 56.570 56.287 -0.159 0.000 0.973 41 K CB 0.328 32.745 32.500 -0.139 0.000 0.766 41 K HN 0.030 nan 8.250 nan 0.000 0.466 42 K N 0.798 120.991 120.400 -0.345 0.000 2.116 42 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 42 K C 1.634 177.971 176.600 -0.438 0.000 1.052 42 K CA 1.194 57.168 56.287 -0.523 0.000 0.952 42 K CB 0.011 31.859 32.500 -1.086 0.000 0.729 42 K HN 0.204 nan 8.250 nan 0.000 0.446 43 V N -0.138 119.576 119.914 -0.332 0.000 3.451 43 V HA 0.094 4.213 4.120 -0.001 0.000 0.332 43 V C 1.407 177.451 176.094 -0.082 0.000 1.198 43 V CA 0.296 62.498 62.300 -0.164 0.000 1.317 43 V CB -0.472 31.297 31.823 -0.089 0.000 1.117 43 V HN -0.041 nan 8.190 nan 0.000 0.421 44 K N 1.686 122.028 120.400 -0.097 0.000 2.021 44 K HA 0.063 4.383 4.320 -0.001 0.000 0.205 44 K C 1.253 177.841 176.600 -0.021 0.000 1.047 44 K CA 1.427 57.684 56.287 -0.051 0.000 0.943 44 K CB 0.110 32.575 32.500 -0.059 0.000 0.725 44 K HN 0.698 nan 8.250 nan 0.000 0.439 45 E N 1.393 121.579 120.200 -0.023 0.000 2.736 45 E HA 0.071 4.420 4.350 -0.001 0.000 0.208 45 E C -0.467 176.140 176.600 0.012 0.000 0.996 45 E CA -0.232 56.167 56.400 -0.002 0.000 1.104 45 E CB 0.872 30.567 29.700 -0.008 0.000 1.111 45 E HN 0.004 nan 8.360 nan 0.000 0.455 46 V N -2.072 117.859 119.914 0.028 0.000 2.644 46 V HA 0.284 4.404 4.120 -0.001 0.000 0.295 46 V C 0.411 176.558 176.094 0.089 0.000 1.053 46 V CA -0.415 61.924 62.300 0.065 0.000 0.987 46 V CB 1.857 33.738 31.823 0.097 0.000 1.006 46 V HN 0.011 nan 8.190 nan 0.000 0.472 47 D N 2.467 122.915 120.400 0.080 0.000 2.380 47 D HA 0.377 5.016 4.640 -0.001 0.000 0.212 47 D C 0.672 177.151 176.300 0.298 0.000 1.021 47 D CA 1.263 55.340 54.000 0.128 0.000 0.884 47 D CB 1.347 42.005 40.800 -0.236 0.000 1.001 47 D HN 0.872 nan 8.370 nan 0.000 0.506 48 A N 0.586 123.552 122.820 0.243 0.000 2.515 48 A HA 0.724 5.044 4.320 -0.001 0.000 0.296 48 A C -1.489 176.202 177.584 0.179 0.000 1.094 48 A CA -0.505 51.688 52.037 0.259 0.000 0.718 48 A CB 1.992 21.209 19.000 0.361 0.000 1.307 48 A HN 0.100 nan 8.150 nan 0.000 0.408 49 L N 1.327 122.630 121.223 0.134 0.000 2.455 49 L HA 0.617 4.956 4.340 -0.001 0.000 0.264 49 L C -1.517 175.387 176.870 0.056 0.000 0.968 49 L CA -0.844 54.071 54.840 0.125 0.000 0.827 49 L CB 2.345 44.503 42.059 0.165 0.000 1.317 49 L HN 0.510 nan 8.230 nan 0.000 0.407 50 V N 2.152 122.067 119.914 0.001 0.000 2.378 50 V HA 0.494 4.613 4.120 -0.001 0.000 0.288 50 V C 0.246 176.326 176.094 -0.024 0.000 1.016 50 V CA -0.393 61.893 62.300 -0.023 0.000 0.840 50 V CB 1.692 33.461 31.823 -0.089 0.000 0.994 50 V HN 0.885 nan 8.190 nan 0.000 0.431 51 T N 2.954 117.532 114.554 0.041 0.000 2.938 51 T HA 0.798 5.147 4.350 -0.001 0.000 0.285 51 T C -0.406 174.352 174.700 0.097 0.000 1.028 51 T CA -0.989 61.141 62.100 0.049 0.000 1.005 51 T CB 1.977 70.883 68.868 0.062 0.000 1.157 51 T HN 0.251 nan 8.240 nan 0.000 0.550 52 M N 1.087 120.737 119.600 0.083 0.000 2.705 52 M HA 0.419 4.898 4.480 -0.001 0.000 0.311 52 M C 0.852 177.197 176.300 0.074 0.000 1.214 52 M CA -1.241 54.127 55.300 0.113 0.000 0.920 52 M CB 1.033 33.687 32.600 0.090 0.000 1.687 52 M HN 0.535 nan 8.290 nan 0.000 0.481 53 L N 0.112 121.367 121.223 0.053 0.000 2.127 53 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 53 L C 2.243 179.108 176.870 -0.008 0.000 1.089 53 L CA 1.468 56.311 54.840 0.005 0.000 0.757 53 L CB -1.354 40.663 42.059 -0.069 0.000 0.899 53 L HN 0.711 nan 8.230 nan 0.000 0.434 54 S N -0.916 114.782 115.700 -0.004 0.000 2.361 54 S HA -0.130 4.340 4.470 -0.001 0.000 0.214 54 S C 0.633 175.242 174.600 0.015 0.000 1.034 54 S CA 0.680 58.883 58.200 0.004 0.000 1.025 54 S CB -0.391 62.824 63.200 0.024 0.000 0.996 54 S HN 0.407 nan 8.310 nan 0.000 0.422 55 E N 1.572 121.785 120.200 0.022 0.000 2.765 55 E HA -0.063 4.286 4.350 -0.001 0.000 0.256 55 E C 0.158 176.758 176.600 -0.001 0.000 0.935 55 E CA 0.397 56.803 56.400 0.009 0.000 0.954 55 E CB 0.041 29.749 29.700 0.013 0.000 0.908 55 E HN 0.190 nan 8.360 nan 0.000 0.500 56 R N 4.644 125.133 120.500 -0.017 0.000 2.220 56 R HA 0.121 4.460 4.340 -0.001 0.000 0.340 56 R C -0.664 175.590 176.300 -0.076 0.000 1.076 56 R CA -0.502 55.582 56.100 -0.028 0.000 0.920 56 R CB 0.255 30.541 30.300 -0.023 0.000 1.062 56 R HN 0.427 nan 8.270 nan 0.000 0.469 57 I N 5.986 126.503 120.570 -0.087 0.000 2.281 57 I HA 0.141 4.310 4.170 -0.001 0.000 0.293 57 I C -0.172 175.755 176.117 -0.317 0.000 1.085 57 I CA -0.374 60.796 61.300 -0.216 0.000 1.257 57 I CB 0.071 37.986 38.000 -0.142 0.000 1.430 57 I HN 0.705 nan 8.210 nan 0.000 0.489 58 D N 4.998 125.154 120.400 -0.406 0.000 2.712 58 D HA 0.275 4.914 4.640 -0.001 0.000 0.252 58 D C 0.916 176.960 176.300 -0.427 0.000 1.123 58 D CA -0.794 53.023 54.000 -0.305 0.000 1.109 58 D CB 1.044 41.773 40.800 -0.117 0.000 1.313 58 D HN 0.168 nan 8.370 nan 0.000 0.629 59 K N -0.408 119.968 120.400 -0.041 0.000 2.103 59 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 59 K C 1.673 178.289 176.600 0.027 0.000 1.048 59 K CA 1.433 57.800 56.287 0.133 0.000 0.930 59 K CB 0.006 32.582 32.500 0.127 0.000 0.716 59 K HN 0.551 nan 8.250 nan 0.000 0.444 60 E N 0.087 120.255 120.200 -0.053 0.000 2.077 60 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 60 E C 1.804 178.355 176.600 -0.082 0.000 0.989 60 E CA 1.298 57.667 56.400 -0.051 0.000 0.800 60 E CB 0.166 29.829 29.700 -0.061 0.000 0.746 60 E HN 0.145 nan 8.360 nan 0.000 0.452 61 V N 0.579 120.377 119.914 -0.192 0.000 2.270 61 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 61 V C 2.073 178.101 176.094 -0.109 0.000 1.043 61 V CA 1.668 63.840 62.300 -0.213 0.000 1.014 61 V CB -0.723 30.888 31.823 -0.353 0.000 0.645 61 V HN 0.245 nan 8.190 nan 0.000 0.447 62 F N 0.994 120.949 119.950 0.009 0.000 2.065 62 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 62 F C 2.485 178.292 175.800 0.012 0.000 1.112 62 F CA 1.657 59.667 58.000 0.015 0.000 1.212 62 F CB -1.153 37.857 39.000 0.017 0.000 0.975 62 F HN 0.226 nan 8.300 nan 0.000 0.476 63 E N -0.074 120.244 120.200 0.197 0.000 2.070 63 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 63 E C 1.706 178.346 176.600 0.067 0.000 1.004 63 E CA 1.715 58.179 56.400 0.108 0.000 0.805 63 E CB -0.491 29.251 29.700 0.070 0.000 0.744 63 E HN 0.393 nan 8.360 nan 0.000 0.451 64 N N -0.196 118.526 118.700 0.037 0.000 2.573 64 N HA -0.027 4.712 4.740 -0.001 0.000 0.187 64 N C -0.434 175.087 175.510 0.019 0.000 1.107 64 N CA 0.634 53.689 53.050 0.008 0.000 0.918 64 N CB 0.403 38.873 38.487 -0.028 0.000 0.966 64 N HN 0.044 nan 8.380 nan 0.000 0.448 65 A N 0.490 123.347 122.820 0.062 0.000 2.786 65 A HA 0.320 4.639 4.320 -0.001 0.000 0.346 65 A C -1.563 176.079 177.584 0.097 0.000 1.265 65 A CA -1.217 50.868 52.037 0.080 0.000 0.858 65 A CB 0.593 19.663 19.000 0.118 0.000 1.118 65 A HN 0.003 nan 8.150 nan 0.000 0.482 66 P HA -0.128 nan 4.420 nan 0.000 0.221 66 P C 0.678 178.028 177.300 0.082 0.000 1.150 66 P CA 1.209 64.349 63.100 0.068 0.000 0.800 66 P CB 0.310 32.038 31.700 0.047 0.000 0.787 67 K N -0.975 119.480 120.400 0.091 0.000 2.358 67 K HA 0.141 4.460 4.320 -0.001 0.000 0.197 67 K C 0.652 177.354 176.600 0.170 0.000 1.025 67 K CA -0.459 55.899 56.287 0.119 0.000 1.104 67 K CB 0.008 32.563 32.500 0.092 0.000 0.855 67 K HN 0.050 nan 8.250 nan 0.000 0.531 68 L N 2.013 123.332 121.223 0.159 0.000 2.433 68 L HA 0.034 4.373 4.340 -0.001 0.000 0.275 68 L C 0.549 177.525 176.870 0.177 0.000 1.128 68 L CA 0.609 55.561 54.840 0.188 0.000 0.875 68 L CB 0.275 42.451 42.059 0.195 0.000 1.171 68 L HN 0.026 nan 8.230 nan 0.000 0.463 69 R N 4.962 125.581 120.500 0.199 0.000 2.487 69 R HA 0.384 4.724 4.340 -0.001 0.000 0.272 69 R C -0.613 175.641 176.300 -0.076 0.000 0.928 69 R CA -0.331 55.845 56.100 0.127 0.000 1.077 69 R CB 1.110 31.548 30.300 0.231 0.000 1.265 69 R HN 0.438 nan 8.270 nan 0.000 0.537 70 I N 1.451 121.956 120.570 -0.109 0.000 2.586 70 I HA 0.255 4.424 4.170 -0.001 0.000 0.288 70 I C -1.537 174.558 176.117 -0.037 0.000 1.147 70 I CA -0.797 60.341 61.300 -0.271 0.000 1.047 70 I CB 2.439 39.914 38.000 -0.874 0.000 1.244 70 I HN -0.293 nan 8.210 nan 0.000 0.429 71 V N 7.371 127.295 119.914 0.018 0.000 2.350 71 V HA 0.577 4.696 4.120 -0.001 0.000 0.285 71 V C 0.474 176.601 176.094 0.056 0.000 1.014 71 V CA -0.624 61.725 62.300 0.081 0.000 0.831 71 V CB 1.448 33.369 31.823 0.164 0.000 1.000 71 V HN 0.823 nan 8.190 nan 0.000 0.433 72 A N 4.255 127.103 122.820 0.045 0.000 2.366 72 A HA 0.503 4.822 4.320 -0.001 0.000 0.322 72 A C 0.130 177.766 177.584 0.086 0.000 1.397 72 A CA -0.349 51.719 52.037 0.052 0.000 0.984 72 A CB -0.192 18.825 19.000 0.027 0.000 1.149 72 A HN 0.752 nan 8.150 nan 0.000 0.540 73 N N 1.330 120.093 118.700 0.104 0.000 2.442 73 N HA 0.051 4.790 4.740 -0.001 0.000 0.265 73 N C -0.484 175.114 175.510 0.147 0.000 1.138 73 N CA 0.130 53.257 53.050 0.128 0.000 0.956 73 N CB 0.122 38.694 38.487 0.140 0.000 1.067 73 N HN 0.577 nan 8.380 nan 0.000 0.474 74 Y N 3.755 124.072 120.300 0.027 0.000 2.851 74 Y HA 0.439 4.988 4.550 -0.002 0.000 0.369 74 Y C -0.224 175.693 175.900 0.028 0.000 1.226 74 Y CA -0.046 58.065 58.100 0.018 0.000 1.949 74 Y CB -0.661 37.799 38.460 0.001 0.000 2.059 74 Y HN 0.615 nan 8.280 nan 0.000 0.420 75 A N 1.058 123.823 122.820 -0.092 0.000 2.438 75 A HA 0.411 4.730 4.320 -0.001 0.000 0.301 75 A C -1.074 176.483 177.584 -0.045 0.000 1.101 75 A CA -0.093 51.881 52.037 -0.106 0.000 0.621 75 A CB 0.334 19.323 19.000 -0.019 0.000 1.350 75 A HN 0.297 nan 8.150 nan 0.000 0.496 76 V N -0.245 119.640 119.914 -0.049 0.000 3.523 76 V HA 0.407 4.527 4.120 -0.001 0.000 0.255 76 V C 1.040 177.077 176.094 -0.094 0.000 1.226 76 V CA 1.412 63.691 62.300 -0.034 0.000 1.092 76 V CB 0.283 32.072 31.823 -0.056 0.000 0.817 76 V HN 1.543 nan 8.190 nan 0.000 0.458 77 G N -0.468 108.256 108.800 -0.127 0.000 2.372 77 G HA2 0.392 4.351 3.960 -0.001 0.000 0.283 77 G HA3 0.392 4.351 3.960 -0.001 0.000 0.283 77 G C -0.352 174.449 174.900 -0.165 0.000 1.177 77 G CA 0.062 45.000 45.100 -0.271 0.000 0.842 77 G HN 0.547 nan 8.290 nan 0.000 0.503 78 Y N -0.130 120.188 120.300 0.030 0.000 2.641 78 Y HA 0.203 4.752 4.550 -0.002 0.000 0.248 78 Y C 1.505 177.429 175.900 0.040 0.000 1.170 78 Y CA -0.773 57.348 58.100 0.036 0.000 1.201 78 Y CB -0.193 38.289 38.460 0.038 0.000 1.232 78 Y HN 0.504 nan 8.280 nan 0.000 0.537 79 D N 1.057 121.508 120.400 0.086 0.000 2.315 79 D HA -0.262 4.377 4.640 -0.001 0.000 0.211 79 D C 0.868 177.232 176.300 0.106 0.000 0.977 79 D CA 1.408 55.472 54.000 0.106 0.000 0.894 79 D CB -0.460 40.364 40.800 0.039 0.000 0.910 79 D HN 0.666 nan 8.370 nan 0.000 0.490 80 N N 0.650 119.409 118.700 0.097 0.000 2.461 80 N HA -0.028 4.711 4.740 -0.001 0.000 0.188 80 N C 0.647 176.203 175.510 0.077 0.000 1.134 80 N CA 0.101 53.193 53.050 0.071 0.000 0.878 80 N CB 0.433 38.950 38.487 0.051 0.000 0.972 80 N HN 0.298 nan 8.380 nan 0.000 0.456 81 I N 0.188 120.833 120.570 0.126 0.000 2.740 81 I HA 0.162 4.331 4.170 -0.001 0.000 0.303 81 I C -0.654 175.552 176.117 0.149 0.000 1.044 81 I CA -0.902 60.475 61.300 0.128 0.000 1.064 81 I CB 2.278 40.375 38.000 0.162 0.000 1.249 81 I HN -0.178 nan 8.210 nan 0.000 0.433 82 D N 5.328 125.838 120.400 0.183 0.000 2.441 82 D HA 0.187 4.826 4.640 -0.001 0.000 0.221 82 D C 1.094 177.497 176.300 0.171 0.000 1.156 82 D CA -0.339 53.770 54.000 0.182 0.000 0.896 82 D CB 0.948 41.875 40.800 0.212 0.000 1.028 82 D HN 0.284 nan 8.370 nan 0.000 0.509 83 I N 2.647 123.259 120.570 0.071 0.000 2.099 83 I HA -0.237 3.932 4.170 -0.001 0.000 0.239 83 I C 2.256 178.347 176.117 -0.043 0.000 1.066 83 I CA 1.103 62.389 61.300 -0.023 0.000 1.324 83 I CB -1.080 36.865 38.000 -0.092 0.000 1.037 83 I HN 0.551 nan 8.210 nan 0.000 0.401 84 E N 0.904 121.093 120.200 -0.017 0.000 2.070 84 E HA -0.315 4.035 4.350 -0.001 0.000 0.197 84 E C 2.111 178.683 176.600 -0.046 0.000 1.004 84 E CA 1.956 58.337 56.400 -0.031 0.000 0.805 84 E CB 0.033 29.729 29.700 -0.006 0.000 0.744 84 E HN 0.402 nan 8.360 nan 0.000 0.451 85 E N 0.448 120.646 120.200 -0.003 0.000 2.051 85 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 85 E C 1.764 178.207 176.600 -0.261 0.000 0.991 85 E CA 1.675 58.060 56.400 -0.025 0.000 0.799 85 E CB -0.435 29.374 29.700 0.183 0.000 0.748 85 E HN 0.349 nan 8.360 nan 0.000 0.449 86 A N -0.401 122.184 122.820 -0.392 0.000 1.902 86 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 86 A C 2.445 179.824 177.584 -0.342 0.000 1.181 86 A CA 2.237 53.888 52.037 -0.643 0.000 0.623 86 A CB -1.147 17.595 19.000 -0.430 0.000 0.818 86 A HN 0.396 nan 8.150 nan 0.000 0.443 87 T N 0.252 114.672 114.554 -0.223 0.000 2.720 87 T HA -0.167 4.182 4.350 -0.001 0.000 0.268 87 T C 1.859 176.471 174.700 -0.147 0.000 1.037 87 T CA 1.721 63.713 62.100 -0.180 0.000 1.144 87 T CB -0.250 68.531 68.868 -0.145 0.000 0.864 87 T HN 0.550 nan 8.240 nan 0.000 0.444 88 K N 0.761 121.080 120.400 -0.135 0.000 2.152 88 K HA -0.039 4.280 4.320 -0.001 0.000 0.206 88 K C 2.104 178.646 176.600 -0.098 0.000 1.048 88 K CA 1.033 57.261 56.287 -0.097 0.000 0.933 88 K CB -0.074 32.380 32.500 -0.076 0.000 0.721 88 K HN 0.291 nan 8.250 nan 0.000 0.447 89 R N -0.327 120.083 120.500 -0.149 0.000 2.427 89 R HA 0.098 4.437 4.340 -0.001 0.000 0.262 89 R C 0.467 176.717 176.300 -0.083 0.000 0.943 89 R CA 0.366 56.395 56.100 -0.118 0.000 1.081 89 R CB 0.774 30.972 30.300 -0.170 0.000 1.166 89 R HN 0.254 nan 8.270 nan 0.000 0.534 90 G N 2.149 110.898 108.800 -0.085 0.000 2.295 90 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.287 90 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.287 90 G C -0.034 174.897 174.900 0.053 0.000 1.055 90 G CA -0.137 44.953 45.100 -0.016 0.000 0.922 90 G HN 0.187 nan 8.290 nan 0.000 0.503 91 I N 0.640 121.171 120.570 -0.066 0.000 2.312 91 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 91 I C 0.470 176.592 176.117 0.008 0.000 1.008 91 I CA -1.825 59.459 61.300 -0.026 0.000 1.226 91 I CB 0.125 37.989 38.000 -0.228 0.000 1.371 91 I HN 0.017 nan 8.210 nan 0.000 0.468 92 Y N 5.157 125.370 120.300 -0.146 0.000 2.411 92 Y HA 0.268 4.817 4.550 -0.001 0.000 0.333 92 Y C 0.604 176.426 175.900 -0.131 0.000 1.186 92 Y CA -0.201 57.816 58.100 -0.137 0.000 1.381 92 Y CB 0.797 39.151 38.460 -0.177 0.000 1.273 92 Y HN 0.240 nan 8.280 nan 0.000 0.546 93 V N 2.924 122.845 119.914 0.011 0.000 2.483 93 V HA 0.460 4.579 4.120 -0.001 0.000 0.297 93 V C -0.311 175.783 176.094 -0.000 0.000 1.027 93 V CA -0.925 61.373 62.300 -0.003 0.000 0.855 93 V CB 1.672 33.463 31.823 -0.053 0.000 0.995 93 V HN 0.866 nan 8.190 nan 0.000 0.424 94 T N 1.394 115.970 114.554 0.037 0.000 2.885 94 T HA 0.726 5.075 4.350 -0.001 0.000 0.285 94 T C -0.569 174.180 174.700 0.082 0.000 1.019 94 T CA -0.809 61.324 62.100 0.055 0.000 1.010 94 T CB 2.317 71.223 68.868 0.062 0.000 1.022 94 T HN 0.692 nan 8.240 nan 0.000 0.466 95 N N -0.126 118.633 118.700 0.099 0.000 2.701 95 N HA 0.494 5.233 4.740 -0.001 0.000 0.290 95 N C -0.970 174.578 175.510 0.063 0.000 1.338 95 N CA -0.850 52.270 53.050 0.116 0.000 0.799 95 N CB 1.261 39.875 38.487 0.212 0.000 1.491 95 N HN 0.805 nan 8.380 nan 0.000 0.540 96 T N -2.366 112.201 114.554 0.021 0.000 3.253 96 T HA 0.451 4.800 4.350 -0.001 0.000 0.391 96 T C -2.728 171.956 174.700 -0.026 0.000 1.527 96 T CA -1.371 60.718 62.100 -0.018 0.000 1.268 96 T CB 0.646 69.459 68.868 -0.091 0.000 1.126 96 T HN 0.414 nan 8.240 nan 0.000 0.620 97 P HA 0.368 nan 4.420 nan 0.000 0.278 97 P C -0.034 177.257 177.300 -0.014 0.000 1.258 97 P CA 0.143 63.239 63.100 -0.006 0.000 0.811 97 P CB 1.168 32.877 31.700 0.016 0.000 1.063 98 D N -1.389 118.999 120.400 -0.020 0.000 4.018 98 D HA -0.226 4.414 4.640 -0.001 0.000 0.207 98 D C 1.669 177.955 176.300 -0.024 0.000 1.219 98 D CA 2.337 56.326 54.000 -0.019 0.000 2.366 98 D CB -1.987 38.808 40.800 -0.008 0.000 1.202 98 D HN 0.361 nan 8.370 nan 0.000 0.414 99 V N 0.661 120.561 119.914 -0.023 0.000 2.363 99 V HA -0.257 3.862 4.120 -0.001 0.000 0.254 99 V C 2.243 178.315 176.094 -0.036 0.000 1.074 99 V CA 3.042 65.328 62.300 -0.024 0.000 1.069 99 V CB -1.047 30.760 31.823 -0.027 0.000 0.659 99 V HN 0.416 nan 8.190 nan 0.000 0.455 100 L N -1.873 119.318 121.223 -0.053 0.000 2.667 100 L HA 0.433 4.772 4.340 -0.001 0.000 0.232 100 L C 1.826 178.663 176.870 -0.054 0.000 1.138 100 L CA 0.731 55.534 54.840 -0.062 0.000 0.921 100 L CB -1.653 40.351 42.059 -0.092 0.000 1.180 100 L HN 0.085 nan 8.230 nan 0.000 0.487 101 T N 0.444 114.972 114.554 -0.044 0.000 2.555 101 T HA -0.209 4.140 4.350 -0.001 0.000 0.264 101 T C 1.420 176.097 174.700 -0.038 0.000 1.083 101 T CA 2.324 64.399 62.100 -0.041 0.000 1.179 101 T CB -0.276 68.571 68.868 -0.034 0.000 0.863 101 T HN 0.450 nan 8.240 nan 0.000 0.412 102 D N 1.090 121.471 120.400 -0.031 0.000 2.133 102 D HA -0.092 4.547 4.640 -0.001 0.000 0.195 102 D C 2.358 178.642 176.300 -0.027 0.000 0.997 102 D CA 1.345 55.329 54.000 -0.028 0.000 0.840 102 D CB -0.391 40.396 40.800 -0.021 0.000 0.947 102 D HN 0.410 nan 8.370 nan 0.000 0.452 103 A N 0.599 123.402 122.820 -0.029 0.000 1.908 103 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 103 A C 2.410 179.967 177.584 -0.046 0.000 1.181 103 A CA 2.250 54.267 52.037 -0.033 0.000 0.627 103 A CB -0.843 18.133 19.000 -0.040 0.000 0.818 103 A HN 0.234 nan 8.150 nan 0.000 0.445 104 T N 0.300 114.820 114.554 -0.056 0.000 2.701 104 T HA 0.044 4.393 4.350 -0.001 0.000 0.263 104 T C 2.273 176.944 174.700 -0.048 0.000 1.040 104 T CA 1.532 63.590 62.100 -0.070 0.000 1.147 104 T CB -0.575 68.243 68.868 -0.082 0.000 0.865 104 T HN 0.592 nan 8.240 nan 0.000 0.426 105 A N 2.144 124.947 122.820 -0.029 0.000 1.940 105 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 105 A C 2.106 179.712 177.584 0.037 0.000 1.176 105 A CA 1.798 53.839 52.037 0.006 0.000 0.631 105 A CB -0.726 18.271 19.000 -0.005 0.000 0.814 105 A HN 0.355 nan 8.150 nan 0.000 0.446 106 D N -0.492 119.911 120.400 0.005 0.000 2.097 106 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 106 D C 1.844 178.163 176.300 0.030 0.000 0.989 106 D CA 1.398 55.408 54.000 0.017 0.000 0.827 106 D CB -0.420 40.379 40.800 -0.002 0.000 0.966 106 D HN 0.363 nan 8.370 nan 0.000 0.456 107 L N 0.858 122.075 121.223 -0.011 0.000 2.093 107 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 107 L C 2.131 178.974 176.870 -0.046 0.000 1.085 107 L CA 1.557 56.375 54.840 -0.036 0.000 0.755 107 L CB -0.766 41.249 42.059 -0.074 0.000 0.904 107 L HN -0.038 nan 8.230 nan 0.000 0.435 108 A N -0.565 122.229 122.820 -0.043 0.000 1.849 108 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 108 A C 2.201 179.713 177.584 -0.119 0.000 1.202 108 A CA 2.324 54.311 52.037 -0.083 0.000 0.629 108 A CB -1.402 17.567 19.000 -0.051 0.000 0.834 108 A HN 0.443 nan 8.150 nan 0.000 0.447 109 F N 0.177 120.027 119.950 -0.166 0.000 2.250 109 F HA -0.126 4.400 4.527 -0.001 0.000 0.301 109 F C 2.679 178.365 175.800 -0.189 0.000 1.077 109 F CA 0.925 58.792 58.000 -0.223 0.000 1.348 109 F CB -0.309 38.559 39.000 -0.220 0.000 1.040 109 F HN 0.284 nan 8.300 nan 0.000 0.509 110 A N 0.092 122.922 122.820 0.015 0.000 1.858 110 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 110 A C 2.266 179.801 177.584 -0.081 0.000 1.190 110 A CA 1.557 53.583 52.037 -0.017 0.000 0.617 110 A CB -1.032 17.960 19.000 -0.013 0.000 0.827 110 A HN 0.357 nan 8.150 nan 0.000 0.443 111 L N -0.800 120.356 121.223 -0.111 0.000 2.017 111 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 111 L C 2.660 179.427 176.870 -0.173 0.000 1.073 111 L CA 1.545 56.308 54.840 -0.129 0.000 0.745 111 L CB -0.622 41.355 42.059 -0.136 0.000 0.894 111 L HN 0.536 nan 8.230 nan 0.000 0.432 112 L N -0.286 120.768 121.223 -0.281 0.000 2.043 112 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 112 L C 2.446 179.105 176.870 -0.351 0.000 1.075 112 L CA 1.517 56.113 54.840 -0.405 0.000 0.752 112 L CB -0.041 41.540 42.059 -0.796 0.000 0.891 112 L HN 0.218 nan 8.230 nan 0.000 0.432 113 L N -0.867 120.183 121.223 -0.289 0.000 2.095 113 L HA -0.064 4.275 4.340 -0.001 0.000 0.204 113 L C 2.797 179.615 176.870 -0.087 0.000 1.080 113 L CA 0.846 55.584 54.840 -0.169 0.000 0.759 113 L CB -0.628 41.379 42.059 -0.088 0.000 0.914 113 L HN 0.310 nan 8.230 nan 0.000 0.439 114 A N -0.255 122.516 122.820 -0.081 0.000 1.877 114 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 114 A C 2.351 179.898 177.584 -0.062 0.000 1.186 114 A CA 2.462 54.466 52.037 -0.056 0.000 0.620 114 A CB -0.954 18.015 19.000 -0.052 0.000 0.822 114 A HN 0.368 nan 8.150 nan 0.000 0.443 115 T N 0.253 114.764 114.554 -0.073 0.000 2.737 115 T HA 0.015 4.364 4.350 -0.001 0.000 0.265 115 T C 2.197 176.848 174.700 -0.082 0.000 1.038 115 T CA 1.556 63.616 62.100 -0.066 0.000 1.144 115 T CB -0.459 68.375 68.868 -0.056 0.000 0.866 115 T HN 0.589 nan 8.240 nan 0.000 0.434 116 A N 1.168 123.974 122.820 -0.022 0.000 2.019 116 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 116 A C 2.014 179.581 177.584 -0.028 0.000 1.164 116 A CA 1.052 53.136 52.037 0.078 0.000 0.644 116 A CB -0.072 19.048 19.000 0.201 0.000 0.805 116 A HN 0.177 nan 8.150 nan 0.000 0.449 117 R N -1.184 119.259 120.500 -0.095 0.000 2.629 117 R HA 0.139 4.478 4.340 -0.001 0.000 0.386 117 R C -0.622 175.665 176.300 -0.023 0.000 1.071 117 R CA -0.212 55.851 56.100 -0.063 0.000 1.104 117 R CB -0.336 29.983 30.300 0.031 0.000 1.370 117 R HN 0.662 nan 8.270 nan 0.000 0.574 118 H N -0.795 118.314 119.070 0.065 0.000 2.776 118 H HA -0.138 4.417 4.556 -0.002 0.000 0.300 118 H C 1.439 176.728 175.328 -0.065 0.000 1.161 118 H CA 0.727 56.799 56.048 0.039 0.000 1.147 118 H CB -2.085 27.766 29.762 0.148 0.000 1.366 118 H HN -0.025 nan 8.280 nan 0.000 0.397 119 V N 0.016 119.934 119.914 0.007 0.000 2.233 119 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 119 V C 2.540 178.606 176.094 -0.046 0.000 1.050 119 V CA 2.108 64.383 62.300 -0.042 0.000 1.010 119 V CB -0.568 31.236 31.823 -0.030 0.000 0.637 119 V HN 0.347 nan 8.190 nan 0.000 0.444 120 V N -0.081 119.824 119.914 -0.016 0.000 2.287 120 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 120 V C 2.399 178.494 176.094 0.001 0.000 1.053 120 V CA 2.565 64.859 62.300 -0.010 0.000 1.027 120 V CB -0.755 31.064 31.823 -0.007 0.000 0.646 120 V HN 0.580 nan 8.190 nan 0.000 0.447 121 K N 0.231 120.651 120.400 0.034 0.000 2.097 121 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 121 K C 2.129 178.743 176.600 0.023 0.000 1.050 121 K CA 1.487 57.815 56.287 0.068 0.000 0.938 121 K CB -0.516 32.073 32.500 0.148 0.000 0.718 121 K HN 0.489 nan 8.250 nan 0.000 0.442 122 G N 0.878 109.572 108.800 -0.178 0.000 2.402 122 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.216 122 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.216 122 G C 1.301 176.098 174.900 -0.172 0.000 1.162 122 G CA 0.853 45.699 45.100 -0.424 0.000 0.777 122 G HN 0.399 nan 8.290 nan 0.000 0.539 123 D N 0.623 120.957 120.400 -0.111 0.000 2.123 123 D HA -0.127 4.512 4.640 -0.001 0.000 0.196 123 D C 2.391 178.687 176.300 -0.007 0.000 0.992 123 D CA 0.860 54.824 54.000 -0.060 0.000 0.833 123 D CB -0.100 40.678 40.800 -0.038 0.000 0.954 123 D HN 0.337 nan 8.370 nan 0.000 0.455 124 R N -0.823 119.695 120.500 0.031 0.000 2.070 124 R HA -0.175 4.164 4.340 -0.001 0.000 0.233 124 R C 2.466 178.846 176.300 0.133 0.000 1.137 124 R CA 1.242 57.385 56.100 0.072 0.000 0.945 124 R CB -0.754 29.594 30.300 0.080 0.000 0.845 124 R HN 0.130 nan 8.270 nan 0.000 0.430 125 F N 0.965 120.912 119.950 -0.005 0.000 2.120 125 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 125 F C 1.802 177.648 175.800 0.077 0.000 1.095 125 F CA 1.540 59.565 58.000 0.041 0.000 1.249 125 F CB -0.471 38.581 39.000 0.087 0.000 0.995 125 F HN -0.123 nan 8.300 nan 0.000 0.480 126 V N 0.483 120.318 119.914 -0.133 0.000 2.273 126 V HA -0.177 3.942 4.120 -0.001 0.000 0.242 126 V C 2.584 178.686 176.094 0.014 0.000 1.035 126 V CA 1.939 64.167 62.300 -0.121 0.000 1.013 126 V CB -0.751 30.979 31.823 -0.156 0.000 0.652 126 V HN 0.220 nan 8.190 nan 0.000 0.452 127 R N 0.921 121.429 120.500 0.015 0.000 2.127 127 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 127 R C 2.114 178.435 176.300 0.036 0.000 1.134 127 R CA 1.732 57.852 56.100 0.032 0.000 0.975 127 R CB -0.276 30.040 30.300 0.025 0.000 0.865 127 R HN 0.650 nan 8.270 nan 0.000 0.447 128 S N -1.065 114.659 115.700 0.039 0.000 2.754 128 S HA 0.105 4.574 4.470 -0.001 0.000 0.223 128 S C 1.195 175.818 174.600 0.039 0.000 0.951 128 S CA 0.365 58.593 58.200 0.046 0.000 0.954 128 S CB 0.336 63.577 63.200 0.067 0.000 0.780 128 S HN 0.553 nan 8.310 nan 0.000 0.509 129 G N 1.277 110.095 108.800 0.030 0.000 2.205 129 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.269 129 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.269 129 G C 0.676 175.584 174.900 0.015 0.000 0.977 129 G CA 0.785 45.900 45.100 0.024 0.000 0.652 129 G HN 0.606 nan 8.290 nan 0.000 0.539 130 E N -0.740 119.467 120.200 0.012 0.000 2.153 130 E HA -0.065 4.284 4.350 -0.001 0.000 0.194 130 E C 1.899 178.472 176.600 -0.044 0.000 0.988 130 E CA 1.810 58.243 56.400 0.055 0.000 0.811 130 E CB -0.318 29.500 29.700 0.198 0.000 0.746 130 E HN 0.671 nan 8.360 nan 0.000 0.466 131 W N 1.559 122.475 121.300 -0.639 0.000 2.380 131 W HA -0.113 4.546 4.660 -0.002 0.000 0.317 131 W C 2.157 178.567 176.519 -0.181 0.000 1.196 131 W CA 1.994 58.887 57.345 -0.754 0.000 1.307 131 W CB -0.985 28.012 29.460 -0.772 0.000 1.157 131 W HN 0.029 nan 8.180 nan 0.000 0.483 132 K N 1.230 121.550 120.400 -0.133 0.000 2.152 132 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 132 K C 2.135 178.684 176.600 -0.085 0.000 1.048 132 K CA 2.161 58.319 56.287 -0.214 0.000 0.933 132 K CB -0.616 31.799 32.500 -0.142 0.000 0.721 132 K HN 0.147 nan 8.250 nan 0.000 0.447 133 K N 0.374 120.768 120.400 -0.010 0.000 1.991 133 K HA -0.111 4.208 4.320 -0.001 0.000 0.212 133 K C 1.915 178.558 176.600 0.070 0.000 1.049 133 K CA 1.501 57.808 56.287 0.034 0.000 0.932 133 K CB -0.112 32.425 32.500 0.060 0.000 0.717 133 K HN 0.070 nan 8.250 nan 0.000 0.441 134 R N -0.332 120.257 120.500 0.148 0.000 2.377 134 R HA -0.058 4.281 4.340 -0.001 0.000 0.207 134 R C 1.115 177.517 176.300 0.169 0.000 1.075 134 R CA 0.754 56.981 56.100 0.212 0.000 1.035 134 R CB -0.313 30.221 30.300 0.391 0.000 0.857 134 R HN 0.677 nan 8.270 nan 0.000 0.475 135 G N 0.822 109.665 108.800 0.071 0.000 2.219 135 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.271 135 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.271 135 G C 0.233 175.156 174.900 0.037 0.000 0.991 135 G CA 0.648 45.755 45.100 0.012 0.000 0.685 135 G HN 0.218 nan 8.290 nan 0.000 0.531 136 V N 0.354 120.357 119.914 0.148 0.000 2.350 136 V HA 0.633 4.752 4.120 -0.001 0.000 0.276 136 V C 1.223 177.450 176.094 0.221 0.000 1.028 136 V CA 0.255 62.647 62.300 0.154 0.000 0.860 136 V CB 1.100 33.021 31.823 0.163 0.000 0.990 136 V HN 0.560 nan 8.190 nan 0.000 0.453 137 A N 4.430 127.340 122.820 0.150 0.000 1.984 137 A HA 0.182 4.501 4.320 -0.001 0.000 0.214 137 A C 0.312 178.282 177.584 0.643 0.000 1.173 137 A CA 0.507 52.706 52.037 0.271 0.000 0.673 137 A CB 0.129 19.190 19.000 0.101 0.000 0.830 137 A HN 0.787 nan 8.150 nan 0.000 0.453 138 W N -2.039 119.356 121.300 0.159 0.000 3.363 138 W HA 0.578 5.237 4.660 -0.001 0.000 0.306 138 W C -1.552 174.892 176.519 -0.124 0.000 1.253 138 W CA -0.417 56.996 57.345 0.114 0.000 1.195 138 W CB 0.978 30.503 29.460 0.108 0.000 1.366 138 W HN 0.193 nan 8.180 nan 0.000 0.551 139 H N 4.633 123.136 119.070 -0.945 0.000 3.026 139 H HA 0.361 4.916 4.556 -0.002 0.000 0.352 139 H C -2.168 172.430 175.328 -1.217 0.000 1.090 139 H CA -1.592 53.825 56.048 -1.052 0.000 1.268 139 H CB 3.150 31.951 29.762 -1.602 0.000 1.816 139 H HN 0.052 nan 8.280 nan 0.000 0.518 140 P HA -0.118 nan 4.420 nan 0.000 0.219 140 P C 0.269 177.343 177.300 -0.377 0.000 1.146 140 P CA 1.378 64.005 63.100 -0.790 0.000 0.808 140 P CB 0.292 31.726 31.700 -0.443 0.000 0.779 141 K N -2.967 117.329 120.400 -0.174 0.000 2.374 141 K HA 0.046 4.365 4.320 -0.001 0.000 0.196 141 K C -0.142 176.604 176.600 0.243 0.000 1.023 141 K CA -0.159 56.204 56.287 0.126 0.000 1.103 141 K CB 0.141 32.789 32.500 0.246 0.000 0.848 141 K HN 0.129 nan 8.250 nan 0.000 0.528 142 W N 1.065 122.287 121.300 -0.129 0.000 2.316 142 W HA 0.201 4.860 4.660 -0.002 0.000 0.311 142 W C 0.111 176.505 176.519 -0.207 0.000 1.217 142 W CA -1.241 55.907 57.345 -0.328 0.000 1.199 142 W CB -0.239 29.045 29.460 -0.293 0.000 1.202 142 W HN 0.046 nan 8.180 nan 0.000 0.528 143 F N 1.237 121.135 119.950 -0.087 0.000 3.091 143 F HA -0.259 4.267 4.527 -0.001 0.000 0.288 143 F C 0.356 176.190 175.800 0.056 0.000 0.907 143 F CA -0.280 57.638 58.000 -0.137 0.000 1.028 143 F CB -1.991 36.981 39.000 -0.047 0.000 1.022 143 F HN -0.002 nan 8.300 nan 0.000 0.665 144 L N 1.010 122.303 121.223 0.116 0.000 2.515 144 L HA 0.402 4.741 4.340 -0.001 0.000 0.281 144 L C 1.278 178.241 176.870 0.154 0.000 1.131 144 L CA 0.509 55.409 54.840 0.100 0.000 0.905 144 L CB -0.211 41.845 42.059 -0.005 0.000 1.246 144 L HN 0.312 nan 8.230 nan 0.000 0.463 145 G N 2.498 111.398 108.800 0.167 0.000 2.532 145 G HA2 0.291 4.250 3.960 -0.001 0.000 0.291 145 G HA3 0.291 4.250 3.960 -0.001 0.000 0.291 145 G C -1.151 173.682 174.900 -0.112 0.000 1.349 145 G CA -0.401 44.727 45.100 0.046 0.000 1.038 145 G HN 0.344 nan 8.290 nan 0.000 0.518 146 Y N 0.443 120.775 120.300 0.054 0.000 2.326 146 Y HA 0.212 4.761 4.550 -0.002 0.000 0.337 146 Y C 0.818 176.820 175.900 0.171 0.000 1.023 146 Y CA -0.534 57.623 58.100 0.095 0.000 1.143 146 Y CB 1.056 39.550 38.460 0.057 0.000 1.183 146 Y HN 0.333 nan 8.280 nan 0.000 0.485 147 D N 1.958 122.521 120.400 0.272 0.000 2.419 147 D HA 0.022 4.661 4.640 -0.001 0.000 0.236 147 D C 0.402 176.926 176.300 0.373 0.000 1.165 147 D CA 0.536 54.698 54.000 0.271 0.000 0.882 147 D CB 1.932 42.863 40.800 0.219 0.000 1.201 147 D HN 0.382 nan 8.370 nan 0.000 0.443 148 V N 1.439 121.552 119.914 0.332 0.000 2.996 148 V HA -0.050 4.069 4.120 -0.001 0.000 0.235 148 V C 0.482 176.768 176.094 0.320 0.000 1.205 148 V CA -0.131 62.336 62.300 0.278 0.000 1.225 148 V CB -0.318 31.538 31.823 0.055 0.000 0.995 148 V HN 0.510 nan 8.190 nan 0.000 0.484 149 Y N 2.273 122.742 120.300 0.283 0.000 2.810 149 Y HA 0.315 4.864 4.550 -0.001 0.000 0.332 149 Y C 1.374 177.389 175.900 0.191 0.000 1.243 149 Y CA 1.494 59.747 58.100 0.256 0.000 1.537 149 Y CB 0.359 38.927 38.460 0.179 0.000 1.265 149 Y HN 0.407 nan 8.280 nan 0.000 0.572 150 G N 3.391 112.001 108.800 -0.317 0.000 2.184 150 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.264 150 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.264 150 G C 0.371 175.279 174.900 0.014 0.000 0.975 150 G CA 0.229 45.239 45.100 -0.151 0.000 0.642 150 G HN 0.476 nan 8.290 nan 0.000 0.536 151 K N 0.559 121.015 120.400 0.094 0.000 2.117 151 K HA 0.548 4.867 4.320 -0.001 0.000 0.240 151 K C 0.493 177.166 176.600 0.122 0.000 1.031 151 K CA -0.067 56.309 56.287 0.148 0.000 0.909 151 K CB 0.179 32.860 32.500 0.302 0.000 1.097 151 K HN 0.117 nan 8.250 nan 0.000 0.492 152 T N 1.387 116.008 114.554 0.111 0.000 2.799 152 T HA 0.470 4.819 4.350 -0.001 0.000 0.286 152 T C 0.052 174.826 174.700 0.123 0.000 0.973 152 T CA -0.457 61.692 62.100 0.083 0.000 1.035 152 T CB 0.486 69.375 68.868 0.035 0.000 0.932 152 T HN 0.399 nan 8.240 nan 0.000 0.469 153 I N 1.977 122.609 120.570 0.102 0.000 2.498 153 I HA 0.693 4.862 4.170 -0.001 0.000 0.290 153 I C -0.142 176.011 176.117 0.060 0.000 1.032 153 I CA -0.694 60.667 61.300 0.101 0.000 1.073 153 I CB 1.353 39.394 38.000 0.068 0.000 1.251 153 I HN 0.732 nan 8.210 nan 0.000 0.426 154 G N 8.199 117.024 108.800 0.041 0.000 2.533 154 G HA2 0.577 4.536 3.960 -0.001 0.000 0.310 154 G HA3 0.577 4.536 3.960 -0.001 0.000 0.310 154 G C -0.885 174.031 174.900 0.027 0.000 1.266 154 G CA -0.437 44.679 45.100 0.026 0.000 0.967 154 G HN 0.535 nan 8.290 nan 0.000 0.493 155 I N 2.938 123.539 120.570 0.051 0.000 2.315 155 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 155 I C 0.002 176.156 176.117 0.061 0.000 1.006 155 I CA -0.520 60.805 61.300 0.042 0.000 1.265 155 I CB 1.723 39.748 38.000 0.041 0.000 1.387 155 I HN 0.252 nan 8.210 nan 0.000 0.475 156 I N 6.323 126.917 120.570 0.041 0.000 2.287 156 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 156 I C 0.547 176.678 176.117 0.022 0.000 1.069 156 I CA -0.222 61.118 61.300 0.067 0.000 1.237 156 I CB 0.752 38.800 38.000 0.079 0.000 1.418 156 I HN 0.896 nan 8.210 nan 0.000 0.481 157 G N 5.690 114.491 108.800 0.001 0.000 2.698 157 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.360 157 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.360 157 G C -0.819 174.052 174.900 -0.048 0.000 1.005 157 G CA -0.944 44.137 45.100 -0.032 0.000 1.293 157 G HN 0.478 nan 8.290 nan 0.000 0.590 158 L N 2.759 123.935 121.223 -0.079 0.000 2.480 158 L HA 0.609 4.948 4.340 -0.001 0.000 0.243 158 L C 1.179 177.967 176.870 -0.136 0.000 1.315 158 L CA 0.943 55.684 54.840 -0.164 0.000 1.231 158 L CB -0.304 41.498 42.059 -0.429 0.000 1.444 158 L HN 0.652 nan 8.230 nan 0.000 0.409 159 G N 0.548 109.296 108.800 -0.087 0.000 2.940 159 G HA2 0.255 4.214 3.960 -0.001 0.000 0.164 159 G HA3 0.255 4.214 3.960 -0.001 0.000 0.164 159 G C 0.860 175.723 174.900 -0.062 0.000 1.326 159 G CA -0.446 44.614 45.100 -0.067 0.000 1.020 159 G HN 0.347 nan 8.290 nan 0.000 0.586 160 R N -0.819 119.653 120.500 -0.047 0.000 2.082 160 R HA -0.058 4.281 4.340 -0.001 0.000 0.234 160 R C 2.475 178.748 176.300 -0.044 0.000 1.136 160 R CA 1.367 57.442 56.100 -0.042 0.000 0.935 160 R CB -0.514 29.767 30.300 -0.033 0.000 0.842 160 R HN 0.320 nan 8.270 nan 0.000 0.430 161 I N 0.372 120.915 120.570 -0.046 0.000 2.286 161 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 161 I C 2.436 178.530 176.117 -0.039 0.000 1.115 161 I CA 1.675 62.948 61.300 -0.046 0.000 1.392 161 I CB -1.602 36.365 38.000 -0.055 0.000 1.065 161 I HN 0.352 nan 8.210 nan 0.000 0.418 162 G N 0.069 108.841 108.800 -0.047 0.000 2.403 162 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 162 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 162 G C 1.585 176.456 174.900 -0.048 0.000 1.154 162 G CA 0.135 45.209 45.100 -0.044 0.000 0.784 162 G HN 0.409 nan 8.290 nan 0.000 0.538 163 Q N 0.108 119.868 119.800 -0.067 0.000 2.230 163 Q HA 0.148 4.488 4.340 -0.001 0.000 0.202 163 Q C 2.917 178.890 176.000 -0.045 0.000 0.963 163 Q CA 0.884 56.644 55.803 -0.072 0.000 0.866 163 Q CB -0.134 28.554 28.738 -0.082 0.000 0.931 163 Q HN 0.469 nan 8.270 nan 0.000 0.452 164 A N 1.016 123.813 122.820 -0.038 0.000 1.898 164 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 164 A C 2.006 179.575 177.584 -0.026 0.000 1.181 164 A CA 1.016 53.032 52.037 -0.035 0.000 0.620 164 A CB -0.558 18.422 19.000 -0.034 0.000 0.819 164 A HN 0.299 nan 8.150 nan 0.000 0.442 165 I N -0.243 120.334 120.570 0.011 0.000 2.286 165 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 165 I C 2.934 179.112 176.117 0.103 0.000 1.115 165 I CA 1.004 62.362 61.300 0.096 0.000 1.392 165 I CB -0.409 37.657 38.000 0.111 0.000 1.065 165 I HN 0.387 nan 8.210 nan 0.000 0.418 166 A N 1.194 124.039 122.820 0.041 0.000 1.873 166 A HA -0.207 4.112 4.320 -0.001 0.000 0.215 166 A C 2.327 179.918 177.584 0.011 0.000 1.186 166 A CA 1.509 53.569 52.037 0.038 0.000 0.616 166 A CB -0.422 18.579 19.000 0.001 0.000 0.823 166 A HN 0.310 nan 8.150 nan 0.000 0.442 167 K N -0.436 119.950 120.400 -0.024 0.000 2.044 167 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 167 K C 2.225 178.778 176.600 -0.078 0.000 1.049 167 K CA 1.791 58.053 56.287 -0.042 0.000 0.927 167 K CB -0.262 32.209 32.500 -0.049 0.000 0.713 167 K HN 0.397 nan 8.250 nan 0.000 0.443 168 R N 0.436 120.836 120.500 -0.168 0.000 2.120 168 R HA -0.067 4.272 4.340 -0.001 0.000 0.234 168 R C 2.351 178.439 176.300 -0.355 0.000 1.123 168 R CA 1.094 56.971 56.100 -0.371 0.000 0.975 168 R CB -0.311 29.540 30.300 -0.747 0.000 0.866 168 R HN 0.221 nan 8.270 nan 0.000 0.446 169 A N 1.336 124.081 122.820 -0.125 0.000 1.969 169 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 169 A C 2.009 179.682 177.584 0.149 0.000 1.169 169 A CA 1.178 53.324 52.037 0.182 0.000 0.635 169 A CB -0.294 18.856 19.000 0.250 0.000 0.810 169 A HN 0.208 nan 8.150 nan 0.000 0.445 170 K N -0.340 120.098 120.400 0.064 0.000 2.209 170 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 170 K C 1.894 178.525 176.600 0.053 0.000 1.048 170 K CA 1.201 57.516 56.287 0.045 0.000 0.940 170 K CB -0.443 32.067 32.500 0.016 0.000 0.729 170 K HN 0.400 nan 8.250 nan 0.000 0.451 171 G N -0.005 108.836 108.800 0.069 0.000 2.443 171 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.219 171 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.219 171 G C 0.804 175.715 174.900 0.018 0.000 1.131 171 G CA 0.327 45.442 45.100 0.025 0.000 0.775 171 G HN 0.255 nan 8.290 nan 0.000 0.547 172 F N 0.299 120.261 119.950 0.020 0.000 2.645 172 F HA 0.267 4.793 4.527 -0.002 0.000 0.300 172 F C 1.077 176.684 175.800 -0.322 0.000 1.115 172 F CA -0.900 57.138 58.000 0.064 0.000 1.355 172 F CB -0.612 38.471 39.000 0.139 0.000 1.026 172 F HN 0.164 nan 8.300 nan 0.000 0.536 173 N N 1.201 119.821 118.700 -0.134 0.000 2.705 173 N HA -0.254 4.485 4.740 -0.001 0.000 0.255 173 N C -0.522 174.856 175.510 -0.221 0.000 1.008 173 N CA 0.438 53.330 53.050 -0.265 0.000 0.742 173 N CB -0.740 37.421 38.487 -0.544 0.000 0.906 173 N HN 0.315 nan 8.380 nan 0.000 0.541 174 M N -0.060 119.512 119.600 -0.048 0.000 2.494 174 M HA 0.314 4.793 4.480 -0.001 0.000 0.300 174 M C 0.858 177.171 176.300 0.021 0.000 1.189 174 M CA -0.735 54.567 55.300 0.004 0.000 0.982 174 M CB 1.346 33.992 32.600 0.076 0.000 1.534 174 M HN 0.158 nan 8.290 nan 0.000 0.488 175 R N 1.536 122.058 120.500 0.037 0.000 2.229 175 R HA 0.521 4.860 4.340 -0.001 0.000 0.328 175 R C -1.510 174.826 176.300 0.060 0.000 1.009 175 R CA -0.312 55.813 56.100 0.043 0.000 0.864 175 R CB 0.406 30.729 30.300 0.037 0.000 1.085 175 R HN 0.671 nan 8.270 nan 0.000 0.453 176 I N 6.956 127.568 120.570 0.069 0.000 2.306 176 I HA 0.224 4.393 4.170 -0.001 0.000 0.288 176 I C -0.283 175.900 176.117 0.110 0.000 1.036 176 I CA -0.440 60.913 61.300 0.089 0.000 1.221 176 I CB 0.984 39.039 38.000 0.091 0.000 1.385 176 I HN 0.400 nan 8.210 nan 0.000 0.472 177 L N 7.325 128.600 121.223 0.087 0.000 2.325 177 L HA 0.578 4.918 4.340 -0.001 0.000 0.278 177 L C -0.765 176.159 176.870 0.090 0.000 1.023 177 L CA -0.971 53.901 54.840 0.054 0.000 0.811 177 L CB 1.496 43.555 42.059 -0.000 0.000 1.249 177 L HN 0.513 nan 8.230 nan 0.000 0.431 178 Y N 1.796 122.033 120.300 -0.105 0.000 2.571 178 Y HA 0.600 5.149 4.550 -0.001 0.000 0.341 178 Y C -1.828 173.840 175.900 -0.387 0.000 1.076 178 Y CA -1.451 56.549 58.100 -0.166 0.000 1.029 178 Y CB 1.321 39.706 38.460 -0.124 0.000 1.308 178 Y HN 0.446 nan 8.280 nan 0.000 0.461 179 Y N 2.540 122.624 120.300 -0.361 0.000 2.346 179 Y HA 0.743 5.293 4.550 -0.002 0.000 0.332 179 Y C -1.167 174.646 175.900 -0.146 0.000 0.985 179 Y CA -0.666 57.084 58.100 -0.584 0.000 1.112 179 Y CB 1.882 40.135 38.460 -0.346 0.000 1.170 179 Y HN 0.955 nan 8.280 nan 0.000 0.447 180 S N 5.006 120.250 115.700 -0.760 0.000 2.618 180 S HA 0.494 4.963 4.470 -0.001 0.000 0.277 180 S C 0.566 174.960 174.600 -0.344 0.000 1.138 180 S CA -0.807 57.159 58.200 -0.390 0.000 0.844 180 S CB 1.670 64.897 63.200 0.046 0.000 1.127 180 S HN 0.902 nan 8.310 nan 0.000 0.474 181 R N 0.414 120.802 120.500 -0.186 0.000 2.082 181 R HA -0.016 4.323 4.340 -0.001 0.000 0.234 181 R C 0.135 176.449 176.300 0.023 0.000 1.136 181 R CA 1.416 57.475 56.100 -0.069 0.000 0.935 181 R CB -0.649 29.639 30.300 -0.021 0.000 0.842 181 R HN 0.637 nan 8.270 nan 0.000 0.430 182 T N 0.823 115.409 114.554 0.053 0.000 2.823 182 T HA 0.260 4.609 4.350 -0.001 0.000 0.279 182 T C -0.290 174.515 174.700 0.175 0.000 0.998 182 T CA -0.591 61.559 62.100 0.083 0.000 0.994 182 T CB 2.325 71.221 68.868 0.047 0.000 0.960 182 T HN 0.087 nan 8.240 nan 0.000 0.448 183 R N 2.554 123.155 120.500 0.168 0.000 2.216 183 R HA 0.201 4.540 4.340 -0.001 0.000 0.332 183 R C -0.518 175.880 176.300 0.164 0.000 1.056 183 R CA -0.394 55.861 56.100 0.258 0.000 0.901 183 R CB 0.226 30.521 30.300 -0.009 0.000 1.039 183 R HN 0.511 nan 8.270 nan 0.000 0.456 184 K N 4.342 124.849 120.400 0.179 0.000 2.250 184 K HA 0.056 4.375 4.320 -0.001 0.000 0.280 184 K C 0.544 177.190 176.600 0.077 0.000 1.098 184 K CA -0.593 55.735 56.287 0.067 0.000 0.916 184 K CB 1.295 33.784 32.500 -0.017 0.000 1.209 184 K HN 0.555 nan 8.250 nan 0.000 0.461 185 E N 2.460 122.694 120.200 0.058 0.000 2.023 185 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 185 E C 1.236 177.860 176.600 0.040 0.000 1.003 185 E CA 1.731 58.161 56.400 0.051 0.000 0.809 185 E CB 0.169 29.886 29.700 0.028 0.000 0.755 185 E HN 0.505 nan 8.360 nan 0.000 0.449 186 E N 0.700 120.912 120.200 0.020 0.000 2.023 186 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 186 E C 2.334 178.936 176.600 0.003 0.000 1.003 186 E CA 1.022 57.429 56.400 0.010 0.000 0.809 186 E CB -0.603 29.098 29.700 0.002 0.000 0.755 186 E HN 0.010 nan 8.360 nan 0.000 0.449 187 V N 1.306 121.210 119.914 -0.016 0.000 2.252 187 V HA -0.393 3.726 4.120 -0.001 0.000 0.255 187 V C 2.099 178.175 176.094 -0.030 0.000 1.071 187 V CA 2.425 64.696 62.300 -0.048 0.000 1.050 187 V CB -0.645 31.110 31.823 -0.113 0.000 0.654 187 V HN 0.332 nan 8.190 nan 0.000 0.448 188 E N -0.322 119.885 120.200 0.012 0.000 2.048 188 E HA -0.307 4.042 4.350 -0.001 0.000 0.202 188 E C 2.500 179.136 176.600 0.060 0.000 1.021 188 E CA 1.773 58.221 56.400 0.080 0.000 0.825 188 E CB -0.385 29.418 29.700 0.172 0.000 0.756 188 E HN 0.467 nan 8.360 nan 0.000 0.454 189 R N 1.362 121.891 120.500 0.048 0.000 2.103 189 R HA -0.242 4.097 4.340 -0.001 0.000 0.242 189 R C 2.029 178.343 176.300 0.024 0.000 1.142 189 R CA 1.982 58.103 56.100 0.036 0.000 0.960 189 R CB -0.243 30.073 30.300 0.027 0.000 0.858 189 R HN 0.272 nan 8.270 nan 0.000 0.439 190 E N 0.416 120.623 120.200 0.013 0.000 2.001 190 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 190 E C 2.163 178.766 176.600 0.004 0.000 0.994 190 E CA 1.287 57.689 56.400 0.004 0.000 0.815 190 E CB -0.147 29.549 29.700 -0.007 0.000 0.770 190 E HN 0.403 nan 8.360 nan 0.000 0.453 191 L N 0.813 122.034 121.223 -0.004 0.000 2.456 191 L HA -0.082 4.257 4.340 -0.001 0.000 0.224 191 L C 0.864 177.747 176.870 0.022 0.000 1.148 191 L CA 0.362 55.201 54.840 -0.002 0.000 0.825 191 L CB -0.595 41.449 42.059 -0.025 0.000 0.937 191 L HN 0.366 nan 8.230 nan 0.000 0.450 192 N N 0.095 118.815 118.700 0.034 0.000 2.740 192 N HA -0.183 4.556 4.740 -0.001 0.000 0.248 192 N C -0.281 175.275 175.510 0.078 0.000 1.062 192 N CA 0.725 53.806 53.050 0.052 0.000 0.704 192 N CB -0.684 37.826 38.487 0.039 0.000 0.968 192 N HN 0.411 nan 8.380 nan 0.000 0.547 193 A N 0.176 123.059 122.820 0.106 0.000 2.301 193 A HA 0.513 4.832 4.320 -0.001 0.000 0.312 193 A C 0.197 177.948 177.584 0.279 0.000 1.182 193 A CA -0.513 51.631 52.037 0.178 0.000 0.826 193 A CB 0.754 19.853 19.000 0.164 0.000 1.134 193 A HN 0.402 nan 8.150 nan 0.000 0.501 194 E N 1.962 122.298 120.200 0.226 0.000 2.197 194 E HA 0.375 4.724 4.350 -0.001 0.000 0.281 194 E C -1.427 175.211 176.600 0.062 0.000 0.995 194 E CA -0.454 56.048 56.400 0.171 0.000 0.808 194 E CB 0.756 30.512 29.700 0.094 0.000 1.093 194 E HN 0.517 nan 8.360 nan 0.000 0.394 195 F N 4.301 124.133 119.950 -0.197 0.000 2.412 195 F HA 0.361 4.887 4.527 -0.001 0.000 0.348 195 F C -0.358 175.272 175.800 -0.284 0.000 1.102 195 F CA 0.035 57.673 58.000 -0.603 0.000 1.196 195 F CB 0.520 39.206 39.000 -0.523 0.000 1.144 195 F HN 0.286 nan 8.300 nan 0.000 0.541 196 K N 5.547 125.774 120.400 -0.288 0.000 2.551 196 K HA 0.341 4.660 4.320 -0.001 0.000 0.269 196 K C -2.860 173.691 176.600 -0.081 0.000 0.949 196 K CA -1.905 54.380 56.287 -0.004 0.000 0.849 196 K CB 2.308 34.774 32.500 -0.056 0.000 1.411 196 K HN 0.273 nan 8.250 nan 0.000 0.432 197 P HA -0.012 nan 4.420 nan 0.000 0.269 197 P C 0.694 177.844 177.300 -0.250 0.000 1.215 197 P CA -0.346 62.755 63.100 0.001 0.000 0.780 197 P CB 0.495 32.205 31.700 0.015 0.000 0.898 198 L N 3.102 123.933 121.223 -0.654 0.000 2.137 198 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 198 L C 1.926 178.604 176.870 -0.320 0.000 1.085 198 L CA 2.004 56.420 54.840 -0.706 0.000 0.760 198 L CB -0.990 40.478 42.059 -0.985 0.000 0.893 198 L HN 0.482 nan 8.230 nan 0.000 0.434 199 E N -1.216 118.844 120.200 -0.233 0.000 2.076 199 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 199 E C 1.620 178.155 176.600 -0.107 0.000 0.979 199 E CA 1.139 57.454 56.400 -0.142 0.000 0.807 199 E CB -0.050 29.586 29.700 -0.107 0.000 0.761 199 E HN 0.596 nan 8.360 nan 0.000 0.454 200 D N 0.944 121.287 120.400 -0.096 0.000 2.144 200 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 200 D C 2.152 178.410 176.300 -0.071 0.000 0.978 200 D CA 0.669 54.629 54.000 -0.067 0.000 0.833 200 D CB -0.048 40.726 40.800 -0.042 0.000 0.961 200 D HN 0.271 nan 8.370 nan 0.000 0.470 201 L N 0.611 121.779 121.223 -0.092 0.000 2.072 201 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 201 L C 2.302 179.127 176.870 -0.075 0.000 1.079 201 L CA 0.755 55.547 54.840 -0.080 0.000 0.752 201 L CB -0.115 41.889 42.059 -0.091 0.000 0.906 201 L HN -0.058 nan 8.230 nan 0.000 0.436 202 L N -0.187 120.981 121.223 -0.091 0.000 2.275 202 L HA -0.149 4.190 4.340 -0.001 0.000 0.215 202 L C 2.740 179.565 176.870 -0.074 0.000 1.119 202 L CA 0.742 55.533 54.840 -0.081 0.000 0.790 202 L CB -0.512 41.494 42.059 -0.088 0.000 0.919 202 L HN 0.329 nan 8.230 nan 0.000 0.443 203 R N 0.410 120.867 120.500 -0.072 0.000 2.156 203 R HA -0.028 4.311 4.340 -0.001 0.000 0.207 203 R C 1.445 177.709 176.300 -0.059 0.000 1.040 203 R CA 0.860 56.921 56.100 -0.064 0.000 1.013 203 R CB 0.286 30.550 30.300 -0.060 0.000 0.931 203 R HN 0.403 nan 8.270 nan 0.000 0.465 204 E N 0.122 120.290 120.200 -0.054 0.000 2.472 204 E HA 0.109 4.458 4.350 -0.001 0.000 0.196 204 E C -0.268 176.303 176.600 -0.048 0.000 1.033 204 E CA -0.135 56.239 56.400 -0.044 0.000 0.886 204 E CB 0.710 30.392 29.700 -0.031 0.000 0.944 204 E HN 0.031 nan 8.360 nan 0.000 0.492 205 S N 1.238 116.901 115.700 -0.062 0.000 2.562 205 S HA 0.077 4.546 4.470 -0.001 0.000 0.275 205 S C 0.443 174.956 174.600 -0.146 0.000 1.281 205 S CA -0.546 57.612 58.200 -0.071 0.000 1.045 205 S CB 1.078 64.246 63.200 -0.053 0.000 0.962 205 S HN 0.136 nan 8.310 nan 0.000 0.503 206 D N 0.776 121.062 120.400 -0.190 0.000 2.240 206 D HA 0.125 4.764 4.640 -0.001 0.000 0.206 206 D C -0.422 175.380 176.300 -0.830 0.000 0.963 206 D CA 1.088 54.807 54.000 -0.468 0.000 0.863 206 D CB 0.254 40.806 40.800 -0.413 0.000 0.973 206 D HN 0.363 nan 8.370 nan 0.000 0.501 207 F N 0.294 120.167 119.950 -0.129 0.000 2.569 207 F HA 0.360 4.886 4.527 -0.001 0.000 0.312 207 F C -0.303 175.415 175.800 -0.136 0.000 1.109 207 F CA -1.007 56.895 58.000 -0.163 0.000 0.919 207 F CB 2.231 41.108 39.000 -0.205 0.000 1.211 207 F HN -0.437 nan 8.300 nan 0.000 0.446 208 V N 3.798 123.726 119.914 0.024 0.000 2.487 208 V HA 0.669 4.788 4.120 -0.001 0.000 0.298 208 V C -0.872 175.202 176.094 -0.034 0.000 1.028 208 V CA -0.828 61.461 62.300 -0.017 0.000 0.860 208 V CB 1.928 33.722 31.823 -0.047 0.000 0.991 208 V HN 0.527 nan 8.190 nan 0.000 0.427 209 V N 5.741 125.633 119.914 -0.038 0.000 2.487 209 V HA 0.522 4.642 4.120 -0.001 0.000 0.298 209 V C -0.337 175.728 176.094 -0.048 0.000 1.028 209 V CA -0.695 61.567 62.300 -0.063 0.000 0.860 209 V CB 1.814 33.587 31.823 -0.083 0.000 0.991 209 V HN 0.658 nan 8.190 nan 0.000 0.427 210 L N 3.927 125.112 121.223 -0.064 0.000 2.265 210 L HA 0.720 5.059 4.340 -0.001 0.000 0.288 210 L C 0.684 177.517 176.870 -0.061 0.000 1.058 210 L CA -0.098 54.709 54.840 -0.055 0.000 0.809 210 L CB 1.380 43.397 42.059 -0.071 0.000 1.179 210 L HN 0.836 nan 8.230 nan 0.000 0.429 211 A N 3.613 126.407 122.820 -0.044 0.000 2.585 211 A HA 0.460 4.779 4.320 -0.001 0.000 0.281 211 A C -0.091 177.465 177.584 -0.047 0.000 0.945 211 A CA -0.283 51.723 52.037 -0.052 0.000 1.031 211 A CB 0.289 19.261 19.000 -0.047 0.000 1.221 211 A HN 0.435 nan 8.150 nan 0.000 0.496 212 V N -2.956 116.935 119.914 -0.038 0.000 2.966 212 V HA 0.805 4.924 4.120 -0.001 0.000 0.317 212 V C -2.803 173.265 176.094 -0.045 0.000 1.070 212 V CA -2.112 60.170 62.300 -0.031 0.000 1.008 212 V CB 0.809 32.630 31.823 -0.003 0.000 1.070 212 V HN 0.171 nan 8.190 nan 0.000 0.457 213 P HA 0.473 nan 4.420 nan 0.000 0.282 213 P C -1.201 176.078 177.300 -0.034 0.000 1.287 213 P CA -0.657 62.393 63.100 -0.082 0.000 0.792 213 P CB 0.455 32.082 31.700 -0.122 0.000 1.163 214 L N 1.184 122.387 121.223 -0.033 0.000 2.255 214 L HA 0.534 4.873 4.340 -0.001 0.000 0.289 214 L C -0.325 176.584 176.870 0.064 0.000 1.046 214 L CA 0.402 55.263 54.840 0.035 0.000 0.816 214 L CB -0.432 41.657 42.059 0.050 0.000 1.197 214 L HN 0.569 nan 8.230 nan 0.000 0.427 215 T N 0.918 115.529 114.554 0.095 0.000 2.864 215 T HA 0.482 4.831 4.350 -0.001 0.000 0.299 215 T C 1.092 175.864 174.700 0.119 0.000 1.166 215 T CA -0.929 61.231 62.100 0.100 0.000 1.007 215 T CB 1.343 70.263 68.868 0.087 0.000 1.219 215 T HN 0.455 nan 8.240 nan 0.000 0.506 216 R N 0.947 121.499 120.500 0.087 0.000 2.159 216 R HA -0.205 4.135 4.340 -0.001 0.000 0.252 216 R C 1.770 178.135 176.300 0.108 0.000 1.144 216 R CA 2.331 58.472 56.100 0.069 0.000 0.961 216 R CB -0.963 29.360 30.300 0.038 0.000 0.877 216 R HN 0.794 nan 8.270 nan 0.000 0.444 217 E N -0.488 119.773 120.200 0.102 0.000 2.107 217 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 217 E C 1.942 178.620 176.600 0.131 0.000 0.982 217 E CA 1.737 58.202 56.400 0.108 0.000 0.809 217 E CB -0.342 29.413 29.700 0.092 0.000 0.756 217 E HN 0.576 nan 8.360 nan 0.000 0.459 218 T N -2.026 112.606 114.554 0.130 0.000 3.088 218 T HA -0.067 4.283 4.350 -0.001 0.000 0.259 218 T C 0.572 175.357 174.700 0.142 0.000 1.122 218 T CA -0.281 61.890 62.100 0.118 0.000 1.095 218 T CB -0.484 68.433 68.868 0.082 0.000 0.930 218 T HN 0.091 nan 8.240 nan 0.000 0.508 219 Y N 3.350 123.694 120.300 0.073 0.000 2.712 219 Y HA 0.013 4.562 4.550 -0.001 0.000 0.333 219 Y C 0.887 176.893 175.900 0.177 0.000 1.225 219 Y CA -0.037 58.124 58.100 0.102 0.000 1.499 219 Y CB -0.566 37.922 38.460 0.046 0.000 1.288 219 Y HN 0.447 nan 8.280 nan 0.000 0.575 220 H N 4.926 123.665 119.070 -0.553 0.000 2.415 220 H HA -0.269 4.286 4.556 -0.001 0.000 0.323 220 H C 0.992 176.260 175.328 -0.099 0.000 1.035 220 H CA 0.585 56.434 56.048 -0.331 0.000 1.098 220 H CB -0.521 29.071 29.762 -0.283 0.000 1.575 220 H HN 0.778 nan 8.280 nan 0.000 0.387 221 L N 0.692 121.918 121.223 0.005 0.000 2.095 221 L HA 0.002 4.341 4.340 -0.001 0.000 0.204 221 L C 1.065 177.926 176.870 -0.014 0.000 1.080 221 L CA 1.187 56.042 54.840 0.024 0.000 0.759 221 L CB 0.331 42.410 42.059 0.033 0.000 0.914 221 L HN 0.237 nan 8.230 nan 0.000 0.439 222 I N 1.924 122.457 120.570 -0.060 0.000 2.276 222 I HA 0.205 4.374 4.170 -0.001 0.000 0.290 222 I C -0.380 175.680 176.117 -0.095 0.000 1.109 222 I CA -0.212 61.047 61.300 -0.069 0.000 1.229 222 I CB -0.928 37.022 38.000 -0.083 0.000 1.452 222 I HN 0.372 nan 8.210 nan 0.000 0.497 223 N N 3.990 122.667 118.700 -0.038 0.000 2.938 223 N HA 0.215 4.954 4.740 -0.001 0.000 0.335 223 N C 0.848 176.395 175.510 0.061 0.000 1.358 223 N CA -0.774 52.266 53.050 -0.016 0.000 0.812 223 N CB 0.662 39.173 38.487 0.041 0.000 1.233 223 N HN 0.370 nan 8.380 nan 0.000 0.593 224 E N -0.680 119.591 120.200 0.117 0.000 2.077 224 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 224 E C 1.193 177.909 176.600 0.193 0.000 0.989 224 E CA 1.056 57.617 56.400 0.267 0.000 0.800 224 E CB 0.003 29.856 29.700 0.255 0.000 0.746 224 E HN 0.594 nan 8.360 nan 0.000 0.452 225 E N 0.647 120.893 120.200 0.078 0.000 2.031 225 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 225 E C 2.215 178.813 176.600 -0.003 0.000 0.994 225 E CA 0.868 57.272 56.400 0.006 0.000 0.800 225 E CB -0.002 29.699 29.700 0.001 0.000 0.752 225 E HN 0.194 nan 8.360 nan 0.000 0.447 226 R N 0.310 120.818 120.500 0.013 0.000 2.083 226 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 226 R C 2.664 178.975 176.300 0.018 0.000 1.137 226 R CA 0.734 56.830 56.100 -0.007 0.000 0.951 226 R CB -0.897 29.393 30.300 -0.016 0.000 0.851 226 R HN 0.285 nan 8.270 nan 0.000 0.434 227 L N 0.863 122.140 121.223 0.090 0.000 2.187 227 L HA -0.179 4.160 4.340 -0.001 0.000 0.213 227 L C 2.186 179.168 176.870 0.186 0.000 1.100 227 L CA 1.412 56.355 54.840 0.172 0.000 0.765 227 L CB -0.302 41.945 42.059 0.314 0.000 0.904 227 L HN 0.151 nan 8.230 nan 0.000 0.437 228 K N -0.204 120.229 120.400 0.055 0.000 2.366 228 K HA -0.032 4.287 4.320 -0.001 0.000 0.198 228 K C 1.926 178.461 176.600 -0.108 0.000 1.044 228 K CA 0.578 56.776 56.287 -0.150 0.000 0.973 228 K CB 0.095 32.378 32.500 -0.361 0.000 0.767 228 K HN 0.306 nan 8.250 nan 0.000 0.475 229 L N 0.498 121.682 121.223 -0.065 0.000 2.313 229 L HA 0.049 4.389 4.340 -0.001 0.000 0.214 229 L C 0.904 177.739 176.870 -0.059 0.000 1.119 229 L CA 0.206 55.005 54.840 -0.069 0.000 0.809 229 L CB 0.075 42.092 42.059 -0.069 0.000 0.933 229 L HN 0.212 nan 8.230 nan 0.000 0.449 230 M N -0.009 119.568 119.600 -0.039 0.000 2.241 230 M HA 0.132 4.611 4.480 -0.001 0.000 0.335 230 M C 0.322 176.595 176.300 -0.045 0.000 1.122 230 M CA 0.067 55.340 55.300 -0.045 0.000 1.164 230 M CB 0.815 33.394 32.600 -0.036 0.000 1.459 230 M HN -0.074 nan 8.290 nan 0.000 0.461 231 K N 1.353 121.709 120.400 -0.073 0.000 2.336 231 K HA 0.001 4.320 4.320 -0.001 0.000 0.262 231 K C 0.506 177.070 176.600 -0.059 0.000 0.992 231 K CA 0.195 56.439 56.287 -0.073 0.000 0.927 231 K CB 0.462 32.898 32.500 -0.106 0.000 0.956 231 K HN 0.531 nan 8.250 nan 0.000 0.495 232 K N 0.533 120.914 120.400 -0.032 0.000 2.486 232 K HA -0.067 4.252 4.320 -0.001 0.000 0.194 232 K C 1.398 177.974 176.600 -0.039 0.000 1.033 232 K CA 1.227 57.516 56.287 0.002 0.000 1.004 232 K CB 0.077 32.595 32.500 0.030 0.000 0.798 232 K HN 0.697 nan 8.250 nan 0.000 0.495 233 T N -2.563 111.926 114.554 -0.110 0.000 3.010 233 T HA 0.318 4.668 4.350 -0.001 0.000 0.257 233 T C 0.744 175.105 174.700 -0.565 0.000 1.020 233 T CA -0.459 61.490 62.100 -0.251 0.000 0.938 233 T CB 0.318 69.157 68.868 -0.047 0.000 1.049 233 T HN 0.066 nan 8.240 nan 0.000 0.522 234 A N 1.448 124.036 122.820 -0.388 0.000 2.425 234 A HA 0.655 4.974 4.320 -0.001 0.000 0.242 234 A C -0.021 177.305 177.584 -0.430 0.000 1.077 234 A CA -0.387 51.381 52.037 -0.449 0.000 0.781 234 A CB -0.037 18.799 19.000 -0.272 0.000 1.020 234 A HN 0.598 nan 8.150 nan 0.000 0.494 235 I N 1.026 121.330 120.570 -0.443 0.000 2.509 235 I HA 0.328 4.497 4.170 -0.001 0.000 0.293 235 I C -0.909 175.144 176.117 -0.106 0.000 1.020 235 I CA -0.650 60.509 61.300 -0.236 0.000 1.088 235 I CB 1.887 39.813 38.000 -0.123 0.000 1.267 235 I HN 0.584 nan 8.210 nan 0.000 0.430 236 L N 7.543 128.712 121.223 -0.090 0.000 2.287 236 L HA 0.584 4.923 4.340 -0.001 0.000 0.287 236 L C -1.123 175.699 176.870 -0.080 0.000 1.022 236 L CA -0.104 54.690 54.840 -0.076 0.000 0.814 236 L CB 1.118 43.127 42.059 -0.083 0.000 1.217 236 L HN 0.354 nan 8.230 nan 0.000 0.420 237 I N 4.778 125.296 120.570 -0.087 0.000 2.404 237 I HA 0.443 4.612 4.170 -0.001 0.000 0.293 237 I C -0.506 175.535 176.117 -0.127 0.000 0.992 237 I CA -0.220 61.009 61.300 -0.119 0.000 1.149 237 I CB 1.666 39.574 38.000 -0.154 0.000 1.315 237 I HN 0.591 nan 8.210 nan 0.000 0.446 238 N N 5.757 124.366 118.700 -0.152 0.000 2.531 238 N HA 0.460 5.199 4.740 -0.001 0.000 0.268 238 N C -0.425 174.962 175.510 -0.204 0.000 1.023 238 N CA -0.507 52.444 53.050 -0.166 0.000 0.896 238 N CB 0.879 39.261 38.487 -0.176 0.000 1.233 238 N HN 0.458 nan 8.380 nan 0.000 0.512 239 I N 1.023 121.486 120.570 -0.179 0.000 3.856 239 I HA 0.607 4.777 4.170 -0.001 0.000 0.330 239 I C 0.704 176.710 176.117 -0.184 0.000 1.546 239 I CA -0.574 60.604 61.300 -0.204 0.000 1.132 239 I CB 0.296 38.194 38.000 -0.169 0.000 1.157 239 I HN 0.336 nan 8.210 nan 0.000 0.440 240 A N 0.636 123.363 122.820 -0.156 0.000 3.469 240 A HA 0.709 5.029 4.320 -0.001 0.000 0.198 240 A C 0.588 178.117 177.584 -0.092 0.000 2.008 240 A CA -0.038 51.930 52.037 -0.114 0.000 1.746 240 A CB 0.437 19.384 19.000 -0.089 0.000 1.237 240 A HN 0.197 nan 8.150 nan 0.000 0.358 241 R N -1.006 119.450 120.500 -0.073 0.000 2.740 241 R HA 0.444 4.783 4.340 -0.001 0.000 0.282 241 R C 1.115 177.372 176.300 -0.071 0.000 0.969 241 R CA 0.110 56.187 56.100 -0.039 0.000 0.918 241 R CB 1.208 31.501 30.300 -0.011 0.000 1.175 241 R HN 0.647 nan 8.270 nan 0.000 0.464 242 G N 1.689 110.455 108.800 -0.057 0.000 2.418 242 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 242 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 242 G C 0.487 175.343 174.900 -0.073 0.000 1.158 242 G CA 0.491 45.540 45.100 -0.085 0.000 0.771 242 G HN 0.403 nan 8.290 nan 0.000 0.545 243 K N 0.466 120.857 120.400 -0.015 0.000 3.025 243 K HA 0.278 4.597 4.320 -0.001 0.000 0.260 243 K C 0.568 177.088 176.600 -0.134 0.000 1.023 243 K CA -0.340 55.931 56.287 -0.027 0.000 1.194 243 K CB 0.464 33.068 32.500 0.173 0.000 1.094 243 K HN 0.221 nan 8.250 nan 0.000 0.460 244 V N -0.230 119.598 119.914 -0.143 0.000 3.502 244 V HA 0.071 4.190 4.120 -0.001 0.000 0.288 244 V C 0.032 176.004 176.094 -0.203 0.000 1.461 244 V CA -0.031 62.188 62.300 -0.134 0.000 1.029 244 V CB 1.255 33.033 31.823 -0.075 0.000 0.843 244 V HN -0.052 nan 8.190 nan 0.000 0.438 245 V N 0.138 119.888 119.914 -0.273 0.000 2.709 245 V HA 0.434 4.553 4.120 -0.001 0.000 0.308 245 V C -0.768 175.022 176.094 -0.506 0.000 1.062 245 V CA -0.726 61.384 62.300 -0.317 0.000 0.901 245 V CB 2.292 33.996 31.823 -0.199 0.000 1.003 245 V HN 0.151 nan 8.190 nan 0.000 0.425 246 D N 2.713 122.752 120.400 -0.602 0.000 2.455 246 D HA 0.080 4.720 4.640 -0.001 0.000 0.234 246 D C 1.382 177.532 176.300 -0.250 0.000 1.224 246 D CA 0.224 53.847 54.000 -0.628 0.000 0.999 246 D CB 1.173 41.710 40.800 -0.438 0.000 1.072 246 D HN 0.666 nan 8.370 nan 0.000 0.514 247 T N 2.581 117.038 114.554 -0.161 0.000 2.751 247 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 247 T C 1.572 176.254 174.700 -0.031 0.000 1.045 247 T CA 1.114 63.187 62.100 -0.046 0.000 1.142 247 T CB 0.125 69.019 68.868 0.044 0.000 0.851 247 T HN 0.457 nan 8.240 nan 0.000 0.474 248 N N 0.889 119.571 118.700 -0.029 0.000 2.173 248 N HA 0.077 4.816 4.740 -0.001 0.000 0.184 248 N C 2.231 177.698 175.510 -0.071 0.000 1.025 248 N CA 1.146 54.181 53.050 -0.027 0.000 0.852 248 N CB -0.403 38.092 38.487 0.014 0.000 0.998 248 N HN 0.422 nan 8.380 nan 0.000 0.427 249 A N 1.001 123.778 122.820 -0.071 0.000 2.070 249 A HA -0.074 4.245 4.320 -0.001 0.000 0.220 249 A C 2.138 179.605 177.584 -0.195 0.000 1.159 249 A CA 0.817 52.805 52.037 -0.081 0.000 0.656 249 A CB -0.338 18.652 19.000 -0.015 0.000 0.800 249 A HN 0.206 nan 8.150 nan 0.000 0.453 250 L N -0.720 120.398 121.223 -0.174 0.000 2.127 250 L HA 0.053 4.392 4.340 -0.001 0.000 0.203 250 L C 2.212 178.944 176.870 -0.231 0.000 1.080 250 L CA 1.454 56.175 54.840 -0.197 0.000 0.768 250 L CB -0.338 41.645 42.059 -0.126 0.000 0.924 250 L HN 0.092 nan 8.230 nan 0.000 0.444 251 V N -0.033 119.781 119.914 -0.167 0.000 2.720 251 V HA -0.255 3.864 4.120 -0.001 0.000 0.256 251 V C 2.587 178.536 176.094 -0.242 0.000 1.082 251 V CA 1.839 64.049 62.300 -0.150 0.000 1.101 251 V CB -0.765 31.007 31.823 -0.085 0.000 0.693 251 V HN 0.470 nan 8.190 nan 0.000 0.479 252 K N 0.252 120.450 120.400 -0.336 0.000 2.044 252 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 252 K C 2.276 178.316 176.600 -0.934 0.000 1.049 252 K CA 1.200 57.205 56.287 -0.469 0.000 0.945 252 K CB -0.266 32.003 32.500 -0.386 0.000 0.724 252 K HN 0.404 nan 8.250 nan 0.000 0.440 253 A N 1.251 123.329 122.820 -1.235 0.000 1.933 253 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 253 A C 2.043 179.183 177.584 -0.740 0.000 1.175 253 A CA 1.265 52.380 52.037 -1.536 0.000 0.628 253 A CB -0.540 18.010 19.000 -0.751 0.000 0.814 253 A HN 0.297 nan 8.150 nan 0.000 0.444 254 L N -1.179 119.783 121.223 -0.435 0.000 2.179 254 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 254 L C 2.495 179.251 176.870 -0.190 0.000 1.096 254 L CA 1.298 55.998 54.840 -0.234 0.000 0.779 254 L CB -0.307 41.661 42.059 -0.152 0.000 0.922 254 L HN 0.341 nan 8.230 nan 0.000 0.443 255 K N -0.126 120.140 120.400 -0.222 0.000 2.098 255 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 255 K C 1.839 178.371 176.600 -0.114 0.000 1.051 255 K CA 0.802 57.005 56.287 -0.139 0.000 0.957 255 K CB 0.076 32.504 32.500 -0.120 0.000 0.738 255 K HN 0.042 nan 8.250 nan 0.000 0.447 256 E N 0.029 120.114 120.200 -0.192 0.000 2.427 256 E HA -0.014 4.335 4.350 -0.001 0.000 0.196 256 E C 0.402 177.060 176.600 0.096 0.000 1.028 256 E CA 0.542 56.939 56.400 -0.006 0.000 0.864 256 E CB 0.243 30.051 29.700 0.179 0.000 0.813 256 E HN 0.459 nan 8.360 nan 0.000 0.514 257 G N 0.173 108.950 108.800 -0.038 0.000 2.256 257 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.272 257 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.272 257 G C 0.203 175.239 174.900 0.227 0.000 1.076 257 G CA 0.276 45.414 45.100 0.063 0.000 0.882 257 G HN 0.185 nan 8.290 nan 0.000 0.497 258 W N -0.418 120.860 121.300 -0.037 0.000 2.584 258 W HA 0.402 5.061 4.660 -0.001 0.000 0.264 258 W C 1.597 178.075 176.519 -0.068 0.000 1.264 258 W CA 0.506 57.823 57.345 -0.047 0.000 1.306 258 W CB -0.510 28.921 29.460 -0.048 0.000 1.110 258 W HN 0.672 nan 8.180 nan 0.000 0.606 259 I N -4.453 116.176 120.570 0.099 0.000 2.994 259 I HA 0.737 4.906 4.170 -0.001 0.000 0.306 259 I C 0.896 176.973 176.117 -0.067 0.000 1.195 259 I CA -0.851 60.436 61.300 -0.022 0.000 1.001 259 I CB 1.390 39.359 38.000 -0.052 0.000 1.244 259 I HN -0.296 nan 8.210 nan 0.000 0.437 260 A N 2.886 125.615 122.820 -0.151 0.000 1.929 260 A HA 0.616 4.935 4.320 -0.001 0.000 0.216 260 A C 1.080 178.610 177.584 -0.089 0.000 1.176 260 A CA 1.335 53.292 52.037 -0.133 0.000 0.628 260 A CB -0.639 18.119 19.000 -0.404 0.000 0.816 260 A HN 1.271 nan 8.150 nan 0.000 0.444 261 G N -3.300 105.420 108.800 -0.133 0.000 2.488 261 G HA2 0.652 4.611 3.960 -0.001 0.000 0.301 261 G HA3 0.652 4.611 3.960 -0.001 0.000 0.301 261 G C -1.465 173.382 174.900 -0.089 0.000 1.339 261 G CA 0.087 45.137 45.100 -0.083 0.000 0.803 261 G HN 1.248 nan 8.290 nan 0.000 0.482 262 A N -1.232 121.549 122.820 -0.065 0.000 2.517 262 A HA 0.849 5.169 4.320 -0.001 0.000 0.297 262 A C -0.211 177.337 177.584 -0.060 0.000 1.050 262 A CA 0.109 52.106 52.037 -0.066 0.000 0.694 262 A CB 1.711 20.673 19.000 -0.063 0.000 1.277 262 A HN 2.057 nan 8.150 nan 0.000 0.400 263 G N 1.170 109.922 108.800 -0.079 0.000 2.384 263 G HA2 0.581 4.541 3.960 -0.001 0.000 0.316 263 G HA3 0.581 4.541 3.960 -0.001 0.000 0.316 263 G C -0.830 173.998 174.900 -0.120 0.000 1.160 263 G CA -0.357 44.688 45.100 -0.092 0.000 0.936 263 G HN 0.652 nan 8.290 nan 0.000 0.455 264 L N 2.235 123.388 121.223 -0.117 0.000 2.356 264 L HA 0.391 4.730 4.340 -0.001 0.000 0.277 264 L C 0.221 176.881 176.870 -0.350 0.000 0.996 264 L CA -0.681 54.018 54.840 -0.235 0.000 0.822 264 L CB 2.390 44.360 42.059 -0.149 0.000 1.256 264 L HN 0.632 nan 8.230 nan 0.000 0.413 265 D N 1.450 121.575 120.400 -0.457 0.000 2.454 265 D HA 0.075 4.714 4.640 -0.001 0.000 0.219 265 D C 0.006 175.943 176.300 -0.606 0.000 1.081 265 D CA 0.285 54.031 54.000 -0.423 0.000 0.867 265 D CB 0.967 41.573 40.800 -0.324 0.000 1.054 265 D HN 0.213 nan 8.370 nan 0.000 0.500 266 V N -1.224 118.247 119.914 -0.739 0.000 2.715 266 V HA 0.737 4.856 4.120 -0.001 0.000 0.310 266 V C -0.767 174.784 176.094 -0.904 0.000 1.054 266 V CA -0.900 61.066 62.300 -0.556 0.000 0.928 266 V CB 1.352 33.040 31.823 -0.225 0.000 1.007 266 V HN -0.107 nan 8.190 nan 0.000 0.437 267 F N 0.332 120.239 119.950 -0.072 0.000 2.620 267 F HA 0.570 5.096 4.527 -0.002 0.000 0.320 267 F C 1.288 176.957 175.800 -0.218 0.000 1.069 267 F CA -0.982 56.849 58.000 -0.282 0.000 0.953 267 F CB 1.945 40.634 39.000 -0.518 0.000 1.322 267 F HN 0.571 nan 8.300 nan 0.000 0.479 268 E N -0.196 119.955 120.200 -0.081 0.000 2.338 268 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 268 E C -0.036 176.620 176.600 0.093 0.000 1.007 268 E CA 0.897 57.307 56.400 0.016 0.000 0.849 268 E CB 0.400 30.126 29.700 0.044 0.000 0.774 268 E HN 0.460 nan 8.360 nan 0.000 0.506 269 E N 0.426 120.698 120.200 0.120 0.000 2.308 269 E HA 0.196 4.545 4.350 -0.001 0.000 0.275 269 E C -1.553 175.218 176.600 0.285 0.000 0.890 269 E CA -0.314 56.225 56.400 0.232 0.000 0.754 269 E CB 1.535 31.435 29.700 0.334 0.000 1.207 269 E HN -0.067 nan 8.360 nan 0.000 0.426 270 E N 3.731 124.057 120.200 0.209 0.000 2.290 270 E HA 0.325 4.674 4.350 -0.001 0.000 0.274 270 E C -2.253 174.436 176.600 0.148 0.000 0.889 270 E CA -1.674 54.855 56.400 0.216 0.000 0.760 270 E CB 1.700 31.507 29.700 0.179 0.000 1.206 270 E HN 0.461 nan 8.360 nan 0.000 0.419 271 P HA -0.015 nan 4.420 nan 0.000 0.271 271 P C -1.244 176.208 177.300 0.255 0.000 1.233 271 P CA 0.039 63.255 63.100 0.194 0.000 0.795 271 P CB 0.624 32.406 31.700 0.137 0.000 0.936 272 Y N -0.218 120.124 120.300 0.070 0.000 2.553 272 Y HA 0.542 5.091 4.550 -0.002 0.000 0.347 272 Y C -1.501 174.369 175.900 -0.050 0.000 1.019 272 Y CA -1.057 57.020 58.100 -0.039 0.000 1.032 272 Y CB 1.953 40.291 38.460 -0.203 0.000 1.284 272 Y HN 0.449 nan 8.280 nan 0.000 0.466 273 Y N 4.605 124.316 120.300 -0.981 0.000 2.482 273 Y HA 0.442 4.991 4.550 -0.002 0.000 0.334 273 Y C -1.564 173.431 175.900 -1.508 0.000 1.091 273 Y CA -1.014 56.439 58.100 -1.079 0.000 1.027 273 Y CB 1.600 39.733 38.460 -0.545 0.000 1.306 273 Y HN 0.680 nan 8.280 nan 0.000 0.446 274 N N 5.129 122.442 118.700 -2.311 0.000 2.785 274 N HA 0.030 4.769 4.740 -0.001 0.000 0.224 274 N C 0.498 175.328 175.510 -1.133 0.000 1.448 274 N CA 0.175 52.396 53.050 -1.381 0.000 0.748 274 N CB 0.480 38.400 38.487 -0.946 0.000 1.385 274 N HN 1.085 nan 8.380 nan 0.000 0.538 275 E N 0.788 120.367 120.200 -1.035 0.000 2.245 275 E HA -0.305 4.044 4.350 -0.001 0.000 0.217 275 E C 0.428 176.874 176.600 -0.256 0.000 1.069 275 E CA 1.754 57.845 56.400 -0.514 0.000 0.877 275 E CB 0.410 30.017 29.700 -0.155 0.000 0.757 275 E HN 0.485 nan 8.360 nan 0.000 0.464 276 E N 0.427 120.495 120.200 -0.219 0.000 2.007 276 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 276 E C 2.220 178.788 176.600 -0.054 0.000 0.999 276 E CA 0.917 57.250 56.400 -0.111 0.000 0.811 276 E CB -0.777 28.864 29.700 -0.099 0.000 0.762 276 E HN 0.296 nan 8.360 nan 0.000 0.450 277 L N 0.609 121.812 121.223 -0.034 0.000 1.990 277 L HA -0.165 4.174 4.340 -0.001 0.000 0.213 277 L C 2.122 179.119 176.870 0.212 0.000 1.072 277 L CA 1.627 56.528 54.840 0.101 0.000 0.755 277 L CB -0.686 41.497 42.059 0.206 0.000 0.889 277 L HN -0.007 nan 8.230 nan 0.000 0.432 278 F N 0.191 120.036 119.950 -0.174 0.000 2.605 278 F HA -0.125 4.401 4.527 -0.001 0.000 0.296 278 F C 2.157 177.889 175.800 -0.113 0.000 1.146 278 F CA 0.672 58.572 58.000 -0.168 0.000 1.478 278 F CB -1.101 37.714 39.000 -0.308 0.000 1.107 278 F HN 0.244 nan 8.300 nan 0.000 0.600 279 K N -0.245 120.201 120.400 0.076 0.000 2.141 279 K HA 0.111 4.430 4.320 -0.001 0.000 0.202 279 K C 0.699 177.305 176.600 0.010 0.000 1.045 279 K CA 0.059 56.362 56.287 0.026 0.000 0.971 279 K CB -0.105 32.395 32.500 -0.001 0.000 0.795 279 K HN 0.068 nan 8.250 nan 0.000 0.459 280 L N 2.767 123.994 121.223 0.007 0.000 2.593 280 L HA -0.132 4.207 4.340 -0.001 0.000 0.287 280 L C 0.749 177.618 176.870 -0.002 0.000 1.243 280 L CA 0.096 54.933 54.840 -0.005 0.000 0.890 280 L CB 0.081 42.134 42.059 -0.010 0.000 1.134 280 L HN 0.246 nan 8.230 nan 0.000 0.502 281 D N 1.476 121.876 120.400 0.001 0.000 2.240 281 D HA -0.068 4.571 4.640 -0.001 0.000 0.206 281 D C 1.240 177.574 176.300 0.056 0.000 0.963 281 D CA 0.975 54.987 54.000 0.021 0.000 0.863 281 D CB 0.052 40.855 40.800 0.006 0.000 0.973 281 D HN 0.720 nan 8.370 nan 0.000 0.501 282 N N 0.443 119.172 118.700 0.047 0.000 2.482 282 N HA 0.027 4.766 4.740 -0.001 0.000 0.220 282 N C -0.536 174.982 175.510 0.012 0.000 1.255 282 N CA 0.062 53.145 53.050 0.055 0.000 0.850 282 N CB 0.192 38.703 38.487 0.039 0.000 1.127 282 N HN -0.147 nan 8.380 nan 0.000 0.475 283 V N -0.790 119.128 119.914 0.008 0.000 2.876 283 V HA 0.554 4.674 4.120 -0.001 0.000 0.312 283 V C -0.453 175.625 176.094 -0.026 0.000 1.085 283 V CA -1.065 61.227 62.300 -0.013 0.000 0.945 283 V CB 2.205 34.020 31.823 -0.013 0.000 1.017 283 V HN -0.068 nan 8.190 nan 0.000 0.428 284 V N 4.564 124.457 119.914 -0.035 0.000 2.623 284 V HA 0.590 4.709 4.120 -0.001 0.000 0.304 284 V C -0.766 175.305 176.094 -0.039 0.000 1.054 284 V CA -0.418 61.854 62.300 -0.046 0.000 0.882 284 V CB 1.759 33.554 31.823 -0.046 0.000 1.002 284 V HN 0.718 nan 8.190 nan 0.000 0.424 285 L N 3.964 125.157 121.223 -0.049 0.000 2.362 285 L HA 0.941 5.280 4.340 -0.001 0.000 0.271 285 L C -0.076 176.815 176.870 0.036 0.000 1.002 285 L CA -0.538 54.324 54.840 0.036 0.000 0.818 285 L CB 2.420 44.443 42.059 -0.060 0.000 1.298 285 L HN 0.760 nan 8.230 nan 0.000 0.420 286 T N -1.783 112.816 114.554 0.074 0.000 2.921 286 T HA 0.439 4.789 4.350 -0.001 0.000 0.297 286 T C -2.666 172.109 174.700 0.124 0.000 1.013 286 T CA -2.027 60.100 62.100 0.045 0.000 0.990 286 T CB 2.035 70.881 68.868 -0.036 0.000 1.023 286 T HN 0.433 nan 8.240 nan 0.000 0.447 287 P HA 0.014 nan 4.420 nan 0.000 0.237 287 P C 0.318 177.744 177.300 0.209 0.000 1.701 287 P CA 0.282 63.517 63.100 0.225 0.000 0.955 287 P CB -1.001 30.799 31.700 0.166 0.000 1.937 288 H N 1.237 120.324 119.070 0.028 0.000 2.592 288 H HA -0.142 4.413 4.556 -0.002 0.000 0.323 288 H C 0.363 175.679 175.328 -0.021 0.000 1.117 288 H CA 0.754 56.786 56.048 -0.026 0.000 1.120 288 H CB -1.077 28.689 29.762 0.008 0.000 1.561 288 H HN 0.488 nan 8.280 nan 0.000 0.409 289 I N -2.540 117.982 120.570 -0.079 0.000 3.927 289 I HA 0.323 4.492 4.170 -0.001 0.000 0.332 289 I C 1.904 177.948 176.117 -0.123 0.000 1.485 289 I CA 0.238 61.502 61.300 -0.059 0.000 1.131 289 I CB 0.304 38.281 38.000 -0.039 0.000 1.092 289 I HN 0.216 nan 8.210 nan 0.000 0.410 290 G N 2.123 110.788 108.800 -0.224 0.000 2.549 290 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.222 290 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.222 290 G C 1.245 176.062 174.900 -0.137 0.000 1.100 290 G CA 1.286 46.263 45.100 -0.204 0.000 0.739 290 G HN 0.644 nan 8.290 nan 0.000 0.577 291 S N -1.605 114.027 115.700 -0.113 0.000 2.846 291 S HA 0.600 5.069 4.470 -0.001 0.000 0.249 291 S C 0.817 175.372 174.600 -0.075 0.000 1.028 291 S CA 0.419 58.568 58.200 -0.087 0.000 1.043 291 S CB 0.763 63.910 63.200 -0.089 0.000 0.990 291 S HN 0.577 nan 8.310 nan 0.000 0.564 292 A N 2.407 125.178 122.820 -0.081 0.000 3.030 292 A HA 0.583 4.903 4.320 -0.001 0.000 0.273 292 A C 0.554 178.043 177.584 -0.157 0.000 1.841 292 A CA -0.014 51.961 52.037 -0.104 0.000 1.479 292 A CB -1.037 17.907 19.000 -0.094 0.000 1.048 292 A HN 0.897 nan 8.150 nan 0.000 0.612 293 S N 0.443 116.059 115.700 -0.141 0.000 2.614 293 S HA 0.559 5.028 4.470 -0.001 0.000 0.288 293 S C 0.399 174.945 174.600 -0.089 0.000 1.137 293 S CA -0.599 57.520 58.200 -0.136 0.000 0.992 293 S CB 0.397 63.577 63.200 -0.033 0.000 1.026 293 S HN 0.278 nan 8.310 nan 0.000 0.486 294 F N 3.201 123.161 119.950 0.016 0.000 2.082 294 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 294 F C 2.601 178.413 175.800 0.020 0.000 1.091 294 F CA 2.333 60.345 58.000 0.020 0.000 1.230 294 F CB -0.965 38.044 39.000 0.015 0.000 0.983 294 F HN 0.804 nan 8.300 nan 0.000 0.485 295 G N -1.167 107.753 108.800 0.201 0.000 2.403 295 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.216 295 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.216 295 G C 1.836 176.774 174.900 0.065 0.000 1.154 295 G CA 0.746 45.914 45.100 0.113 0.000 0.784 295 G HN 0.517 nan 8.290 nan 0.000 0.538 296 A N 1.131 123.972 122.820 0.036 0.000 1.855 296 A HA 0.005 4.324 4.320 -0.001 0.000 0.215 296 A C 2.431 180.016 177.584 0.000 0.000 1.191 296 A CA 1.392 53.428 52.037 -0.003 0.000 0.613 296 A CB -0.329 18.651 19.000 -0.033 0.000 0.829 296 A HN 0.190 nan 8.150 nan 0.000 0.442 297 R N -0.252 120.264 120.500 0.026 0.000 2.241 297 R HA -0.092 4.247 4.340 -0.001 0.000 0.224 297 R C 1.659 178.048 176.300 0.147 0.000 1.101 297 R CA 1.393 57.551 56.100 0.097 0.000 0.995 297 R CB -0.530 29.841 30.300 0.119 0.000 0.870 297 R HN 0.626 nan 8.270 nan 0.000 0.463 298 E N -0.289 119.976 120.200 0.107 0.000 2.086 298 E HA 0.016 4.365 4.350 -0.001 0.000 0.190 298 E C 1.953 178.604 176.600 0.085 0.000 0.975 298 E CA 1.151 57.613 56.400 0.104 0.000 0.813 298 E CB -0.382 29.374 29.700 0.094 0.000 0.768 298 E HN 0.355 nan 8.360 nan 0.000 0.457 299 G N 0.119 108.953 108.800 0.058 0.000 2.408 299 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 299 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 299 G C 1.547 176.468 174.900 0.036 0.000 1.150 299 G CA 0.819 45.942 45.100 0.038 0.000 0.776 299 G HN 0.183 nan 8.290 nan 0.000 0.542 300 M N 0.858 120.468 119.600 0.016 0.000 2.117 300 M HA 0.037 4.516 4.480 -0.001 0.000 0.262 300 M C 3.038 179.443 176.300 0.175 0.000 1.065 300 M CA 1.399 56.677 55.300 -0.037 0.000 1.114 300 M CB -0.200 32.178 32.600 -0.370 0.000 1.361 300 M HN 0.285 nan 8.290 nan 0.000 0.408 301 A N 0.374 123.377 122.820 0.305 0.000 1.933 301 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 301 A C 1.938 179.594 177.584 0.121 0.000 1.175 301 A CA 1.757 53.949 52.037 0.258 0.000 0.628 301 A CB -0.653 18.448 19.000 0.167 0.000 0.814 301 A HN 0.566 nan 8.150 nan 0.000 0.444 302 E N -0.920 119.334 120.200 0.090 0.000 2.158 302 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 302 E C 1.828 178.460 176.600 0.053 0.000 0.982 302 E CA 0.797 57.231 56.400 0.058 0.000 0.823 302 E CB -0.179 29.550 29.700 0.049 0.000 0.766 302 E HN 0.459 nan 8.360 nan 0.000 0.468 303 L N 0.863 122.121 121.223 0.059 0.000 2.156 303 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 303 L C 2.149 179.053 176.870 0.056 0.000 1.095 303 L CA 1.166 56.036 54.840 0.050 0.000 0.770 303 L CB -0.279 41.802 42.059 0.037 0.000 0.914 303 L HN -0.069 nan 8.230 nan 0.000 0.439 304 V N -0.130 119.831 119.914 0.078 0.000 2.343 304 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 304 V C 2.719 178.817 176.094 0.007 0.000 1.051 304 V CA 1.635 63.976 62.300 0.069 0.000 1.036 304 V CB -0.894 31.004 31.823 0.126 0.000 0.654 304 V HN 0.582 nan 8.190 nan 0.000 0.451 305 A N -0.982 121.838 122.820 -0.001 0.000 1.969 305 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 305 A C 2.272 179.859 177.584 0.006 0.000 1.169 305 A CA 1.576 53.589 52.037 -0.039 0.000 0.635 305 A CB -0.340 18.649 19.000 -0.020 0.000 0.810 305 A HN 0.523 nan 8.150 nan 0.000 0.445 306 K N -0.124 120.298 120.400 0.036 0.000 2.001 306 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 306 K C 1.805 178.453 176.600 0.081 0.000 1.048 306 K CA 1.337 57.660 56.287 0.060 0.000 0.932 306 K CB -0.252 32.281 32.500 0.056 0.000 0.715 306 K HN 0.424 nan 8.250 nan 0.000 0.437 307 N N 1.249 119.993 118.700 0.073 0.000 2.025 307 N HA -0.179 4.560 4.740 -0.001 0.000 0.194 307 N C 1.990 177.583 175.510 0.140 0.000 1.044 307 N CA 1.287 54.395 53.050 0.096 0.000 0.851 307 N CB -0.412 38.117 38.487 0.070 0.000 1.036 307 N HN 0.124 nan 8.380 nan 0.000 0.422 308 L N 1.105 122.383 121.223 0.091 0.000 2.012 308 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 308 L C 2.365 179.492 176.870 0.428 0.000 1.073 308 L CA 1.147 56.093 54.840 0.176 0.000 0.748 308 L CB -0.584 41.361 42.059 -0.191 0.000 0.891 308 L HN 0.133 nan 8.230 nan 0.000 0.431 309 I N 0.035 120.777 120.570 0.287 0.000 2.361 309 I HA -0.238 3.931 4.170 -0.001 0.000 0.251 309 I C 2.741 179.026 176.117 0.279 0.000 1.133 309 I CA 1.052 62.580 61.300 0.380 0.000 1.413 309 I CB -0.453 37.690 38.000 0.237 0.000 1.073 309 I HN 0.204 nan 8.210 nan 0.000 0.424 310 A N 0.389 123.337 122.820 0.212 0.000 2.014 310 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 310 A C 2.155 179.821 177.584 0.136 0.000 1.163 310 A CA 0.897 53.021 52.037 0.145 0.000 0.652 310 A CB -0.694 18.377 19.000 0.119 0.000 0.808 310 A HN 0.421 nan 8.150 nan 0.000 0.449 311 F N 0.854 120.826 119.950 0.036 0.000 2.113 311 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 311 F C 2.162 177.889 175.800 -0.121 0.000 1.103 311 F CA 2.048 59.984 58.000 -0.106 0.000 1.248 311 F CB -0.134 38.791 39.000 -0.125 0.000 0.999 311 F HN 0.197 nan 8.300 nan 0.000 0.475 312 K N 0.398 120.931 120.400 0.220 0.000 2.152 312 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 312 K C 1.861 178.447 176.600 -0.023 0.000 1.048 312 K CA 1.453 57.857 56.287 0.196 0.000 0.933 312 K CB -0.159 32.563 32.500 0.371 0.000 0.721 312 K HN 0.258 nan 8.250 nan 0.000 0.447 313 R N -0.799 119.691 120.500 -0.017 0.000 2.319 313 R HA 0.045 4.384 4.340 -0.001 0.000 0.204 313 R C 0.827 177.055 176.300 -0.121 0.000 0.954 313 R CA 0.516 56.590 56.100 -0.044 0.000 1.066 313 R CB 0.261 30.564 30.300 0.005 0.000 0.991 313 R HN 0.492 nan 8.270 nan 0.000 0.486 314 G N 1.157 109.805 108.800 -0.253 0.000 2.136 314 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.242 314 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.242 314 G C -0.203 174.566 174.900 -0.219 0.000 0.989 314 G CA 0.028 44.946 45.100 -0.304 0.000 0.682 314 G HN 0.331 nan 8.290 nan 0.000 0.522 315 E N -0.447 119.656 120.200 -0.160 0.000 2.222 315 E HA 0.666 5.015 4.350 -0.001 0.000 0.272 315 E C 0.908 177.495 176.600 -0.020 0.000 0.982 315 E CA -0.909 55.455 56.400 -0.061 0.000 0.842 315 E CB 0.639 30.334 29.700 -0.008 0.000 1.144 315 E HN 0.279 nan 8.360 nan 0.000 0.397 316 I N 4.747 125.347 120.570 0.050 0.000 2.517 316 I HA 0.123 4.292 4.170 -0.001 0.000 0.285 316 I C -1.874 174.338 176.117 0.159 0.000 1.106 316 I CA -1.700 59.690 61.300 0.150 0.000 1.402 316 I CB 0.409 38.495 38.000 0.144 0.000 1.399 316 I HN 0.323 nan 8.210 nan 0.000 0.535 317 P HA -0.057 nan 4.420 nan 0.000 0.263 317 P C -1.946 175.431 177.300 0.129 0.000 1.168 317 P CA -0.573 62.637 63.100 0.183 0.000 0.759 317 P CB 0.054 31.884 31.700 0.216 0.000 0.782 318 P HA -0.161 nan 4.420 nan 0.000 0.215 318 P C 0.466 177.806 177.300 0.067 0.000 1.163 318 P CA 1.913 65.056 63.100 0.073 0.000 0.894 318 P CB -0.284 31.455 31.700 0.064 0.000 0.791 319 T N -2.647 111.948 114.554 0.069 0.000 3.315 319 T HA 0.418 4.767 4.350 -0.001 0.000 0.275 319 T C -0.092 174.647 174.700 0.066 0.000 1.598 319 T CA -0.747 61.391 62.100 0.062 0.000 1.368 319 T CB -0.823 68.080 68.868 0.058 0.000 1.079 319 T HN -0.200 nan 8.240 nan 0.000 0.703 320 L N 2.543 123.807 121.223 0.069 0.000 2.361 320 L HA 0.377 4.716 4.340 -0.001 0.000 0.278 320 L C 1.019 177.886 176.870 -0.006 0.000 1.113 320 L CA 0.104 54.978 54.840 0.057 0.000 0.849 320 L CB 0.646 42.761 42.059 0.092 0.000 1.155 320 L HN 0.267 nan 8.230 nan 0.000 0.452 321 V N 3.404 123.280 119.914 -0.062 0.000 2.331 321 V HA -0.029 4.091 4.120 -0.001 0.000 0.242 321 V C 0.965 176.942 176.094 -0.195 0.000 1.034 321 V CA 1.251 63.456 62.300 -0.159 0.000 1.027 321 V CB -0.653 30.950 31.823 -0.368 0.000 0.667 321 V HN 0.987 nan 8.190 nan 0.000 0.457 322 N N 1.049 119.623 118.700 -0.210 0.000 3.229 322 N HA 0.117 4.856 4.740 -0.001 0.000 0.275 322 N C 0.826 176.207 175.510 -0.215 0.000 1.225 322 N CA -0.108 52.816 53.050 -0.210 0.000 1.119 322 N CB 0.051 38.403 38.487 -0.225 0.000 1.392 322 N HN 0.294 nan 8.380 nan 0.000 0.520 323 R N 0.393 120.802 120.500 -0.151 0.000 2.159 323 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 323 R C 1.425 177.634 176.300 -0.151 0.000 1.131 323 R CA 1.020 57.041 56.100 -0.131 0.000 0.982 323 R CB 0.002 30.262 30.300 -0.066 0.000 0.868 323 R HN 0.589 nan 8.270 nan 0.000 0.453 324 E N 0.863 120.979 120.200 -0.140 0.000 2.331 324 E HA -0.166 4.183 4.350 -0.001 0.000 0.199 324 E C 1.644 178.149 176.600 -0.159 0.000 1.008 324 E CA 0.688 57.015 56.400 -0.122 0.000 0.843 324 E CB 0.106 29.745 29.700 -0.101 0.000 0.761 324 E HN 0.150 nan 8.360 nan 0.000 0.507 325 V N 1.050 120.808 119.914 -0.260 0.000 2.970 325 V HA -0.182 3.938 4.120 -0.001 0.000 0.260 325 V C 1.948 177.882 176.094 -0.268 0.000 1.100 325 V CA 0.673 62.775 62.300 -0.330 0.000 1.122 325 V CB -0.325 31.131 31.823 -0.612 0.000 0.721 325 V HN 0.317 nan 8.190 nan 0.000 0.483 326 I N 0.531 120.974 120.570 -0.212 0.000 2.423 326 I HA -0.223 3.946 4.170 -0.001 0.000 0.254 326 I C 2.375 178.482 176.117 -0.018 0.000 1.151 326 I CA 1.814 63.084 61.300 -0.050 0.000 1.421 326 I CB -1.284 36.707 38.000 -0.015 0.000 1.079 326 I HN 0.436 nan 8.210 nan 0.000 0.431 327 K N 1.292 121.664 120.400 -0.047 0.000 2.044 327 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 327 K C 2.089 178.677 176.600 -0.021 0.000 1.049 327 K CA 1.105 57.375 56.287 -0.028 0.000 0.945 327 K CB 0.023 32.501 32.500 -0.036 0.000 0.724 327 K HN 0.093 nan 8.250 nan 0.000 0.440 328 I N 0.819 121.368 120.570 -0.036 0.000 2.614 328 I HA -0.045 4.124 4.170 -0.001 0.000 0.258 328 I C 0.992 177.116 176.117 0.012 0.000 1.189 328 I CA 0.849 62.135 61.300 -0.023 0.000 1.462 328 I CB -0.055 37.917 38.000 -0.047 0.000 1.092 328 I HN 0.173 nan 8.210 nan 0.000 0.442 329 R N -0.553 119.973 120.500 0.044 0.000 2.739 329 R HA 0.287 4.627 4.340 -0.001 0.000 0.266 329 R C -1.172 175.232 176.300 0.174 0.000 1.044 329 R CA -0.739 55.422 56.100 0.102 0.000 0.885 329 R CB 1.188 31.574 30.300 0.144 0.000 1.260 329 R HN -0.141 nan 8.270 nan 0.000 0.477 330 K N 3.104 123.562 120.400 0.097 0.000 2.110 330 K HA 0.410 4.729 4.320 -0.001 0.000 0.263 330 K C -2.160 174.388 176.600 -0.088 0.000 0.975 330 K CA -1.778 54.541 56.287 0.053 0.000 0.895 330 K CB 1.274 33.760 32.500 -0.022 0.000 1.060 330 K HN 0.410 nan 8.250 nan 0.000 0.448 331 P HA 0.064 nan 4.420 nan 0.000 0.269 331 P C 0.039 176.685 177.300 -1.090 0.000 1.217 331 P CA 0.177 62.694 63.100 -0.972 0.000 0.783 331 P CB 0.680 31.869 31.700 -0.853 0.000 0.898 332 G N 0.127 107.755 108.800 -1.954 0.000 2.381 332 G HA2 0.158 4.117 3.960 -0.001 0.000 0.672 332 G HA3 0.158 4.117 3.960 -0.001 0.000 0.672 332 G C -1.427 172.916 174.900 -0.929 0.000 1.324 332 G CA -0.987 43.386 45.100 -1.212 0.000 0.975 332 G HN 0.337 nan 8.290 nan 0.000 0.593 333 F N 0.000 119.869 119.950 -0.135 0.000 2.286 333 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 333 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 333 F CB 0.000 39.012 39.000 0.020 0.000 1.145 333 F HN 0.000 nan 8.300 nan 0.000 0.574