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 3kzw_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAMNFKLNN TLSNEINTLI IGIPEHLNQL ERISFNHIDI TESLERLKHQ DATA SEQUENCE HIIGSKVGKI YTTAFDVQDQ TYRLITVGLG NLKTRSYQDM LKIWGHLFQY DATA SEQUENCE IKSEHIEDTY LLMDSFISKY DQLSDVLMAC GIQSERATYE FDHYKSSKKA DATA SEQUENCE PFKTNLNLIS ESLIELDFIH EGISIGQSIN LARDFSNMPP NVLTPQTFAE DATA SEQUENCE DIVNHFKNTK VKVDVKDYDT LVSEGFGLLQ AVGKGSKHKP RLVTITYNGK DATA SEQUENCE DKDEAPIALV GKGITYDSGG YSIKTKNGMA TMKFDMCGAA NVVGIIEAAS DATA SEQUENCE RLQLPVNIVG VLACAENMIN EASMKPDDVF TALSGETVEV MNTDAEGRLV DATA SEQUENCE LADAVFYANQ YQPSVIMDFA TLTGAAIVAL GDDKAAAFES NSKVILNDIL DATA SEQUENCE QISSEVDEMV FELPITATER ASIKHSDIAD LVNHTNGQGK ALFAASFVTH DATA SEQUENCE FSGQTPHIHF DIAGPATTNK ASYNGPKGPT GFMIPTIVQW LKQQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.577 174.600 -0.039 0.000 1.055 -2 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 -2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 -1 N N 1.601 120.277 118.700 -0.039 0.000 2.482 -1 N HA 0.728 5.468 4.740 -0.001 0.000 0.260 -1 N C 0.979 176.437 175.510 -0.087 0.000 1.236 -1 N CA 0.449 53.474 53.050 -0.041 0.000 0.938 -1 N CB 0.939 39.422 38.487 -0.006 0.000 1.128 -1 N HN 0.758 nan 8.380 nan 0.000 0.448 0 A N 1.589 124.344 122.820 -0.109 0.000 1.930 0 A HA 0.070 4.389 4.320 -0.001 0.000 0.215 0 A C 0.452 177.894 177.584 -0.236 0.000 1.176 0 A CA 1.071 52.994 52.037 -0.189 0.000 0.632 0 A CB -0.029 18.865 19.000 -0.176 0.000 0.819 0 A HN 0.526 nan 8.150 nan 0.000 0.445 1 M N -0.551 118.926 119.600 -0.205 0.000 2.528 1 M HA 0.341 4.821 4.480 -0.001 0.000 0.321 1 M C -1.284 174.893 176.300 -0.205 0.000 1.153 1 M CA -0.666 54.451 55.300 -0.305 0.000 0.951 1 M CB 1.267 33.541 32.600 -0.543 0.000 1.705 1 M HN 0.186 nan 8.290 nan 0.000 0.451 2 N N 2.030 120.575 118.700 -0.257 0.000 2.558 2 N HA 0.416 5.156 4.740 -0.001 0.000 0.242 2 N C -1.892 173.521 175.510 -0.162 0.000 0.979 2 N CA -0.145 52.839 53.050 -0.110 0.000 0.931 2 N CB 0.305 38.752 38.487 -0.067 0.000 1.122 2 N HN 0.352 nan 8.380 nan 0.000 0.508 3 F N 2.436 122.393 119.950 0.012 0.000 2.424 3 F HA 0.368 4.895 4.527 -0.000 0.000 0.356 3 F C 0.813 176.634 175.800 0.036 0.000 1.110 3 F CA -0.248 57.756 58.000 0.006 0.000 1.161 3 F CB 0.931 39.899 39.000 -0.053 0.000 1.115 3 F HN 0.087 nan 8.300 nan 0.000 0.507 4 K N 3.810 124.314 120.400 0.173 0.000 2.324 4 K HA 0.571 4.890 4.320 -0.001 0.000 0.253 4 K C -1.557 175.130 176.600 0.146 0.000 0.932 4 K CA -1.075 55.295 56.287 0.139 0.000 0.799 4 K CB 2.563 35.121 32.500 0.096 0.000 1.154 4 K HN 0.358 nan 8.250 nan 0.000 0.425 5 L N 3.680 124.978 121.223 0.126 0.000 2.287 5 L HA 0.362 4.701 4.340 -0.001 0.000 0.287 5 L C -0.529 176.404 176.870 0.105 0.000 1.022 5 L CA 0.130 55.039 54.840 0.115 0.000 0.814 5 L CB 0.723 42.836 42.059 0.090 0.000 1.217 5 L HN 0.619 nan 8.230 nan 0.000 0.420 6 N N 3.556 122.324 118.700 0.114 0.000 2.688 6 N HA -0.265 4.475 4.740 -0.001 0.000 0.258 6 N C -0.619 174.949 175.510 0.096 0.000 1.016 6 N CA 0.935 54.044 53.050 0.098 0.000 0.747 6 N CB -0.930 37.599 38.487 0.070 0.000 0.895 6 N HN 0.757 nan 8.380 nan 0.000 0.543 7 N N -0.276 118.500 118.700 0.127 0.000 2.920 7 N HA 0.031 4.771 4.740 -0.001 0.000 0.310 7 N C -0.222 175.380 175.510 0.153 0.000 1.384 7 N CA -0.203 52.921 53.050 0.124 0.000 1.083 7 N CB 0.432 38.993 38.487 0.123 0.000 1.389 7 N HN 0.264 nan 8.380 nan 0.000 0.521 8 T N -0.442 114.176 114.554 0.107 0.000 2.867 8 T HA -0.073 4.277 4.350 -0.001 0.000 0.290 8 T C 0.623 175.373 174.700 0.083 0.000 1.025 8 T CA -0.376 61.760 62.100 0.059 0.000 1.146 8 T CB 0.347 69.190 68.868 -0.042 0.000 1.024 8 T HN 0.173 nan 8.240 nan 0.000 0.519 9 L N 1.166 122.446 121.223 0.096 0.000 3.177 9 L HA -0.150 4.189 4.340 -0.001 0.000 0.640 9 L C 0.534 177.555 176.870 0.251 0.000 1.018 9 L CA 0.496 55.433 54.840 0.162 0.000 1.288 9 L CB -2.041 40.014 42.059 -0.008 0.000 1.594 9 L HN 1.166 nan 8.230 nan 0.000 0.796 10 S N 2.136 118.069 115.700 0.389 0.000 2.608 10 S HA 0.431 4.900 4.470 -0.001 0.000 0.291 10 S C 1.108 175.841 174.600 0.223 0.000 1.146 10 S CA -0.158 58.182 58.200 0.234 0.000 1.043 10 S CB 1.723 65.021 63.200 0.164 0.000 1.037 10 S HN 0.636 nan 8.310 nan 0.000 0.520 11 N N 1.897 120.679 118.700 0.137 0.000 2.244 11 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 11 N C 1.634 177.194 175.510 0.083 0.000 1.016 11 N CA 1.694 54.809 53.050 0.109 0.000 0.866 11 N CB -0.077 38.452 38.487 0.070 0.000 0.980 11 N HN 0.812 nan 8.380 nan 0.000 0.430 12 E N -0.115 120.123 120.200 0.062 0.000 2.250 12 E HA -0.022 4.327 4.350 -0.001 0.000 0.192 12 E C 0.375 176.982 176.600 0.011 0.000 0.986 12 E CA 0.048 56.463 56.400 0.024 0.000 0.849 12 E CB -0.277 29.430 29.700 0.011 0.000 0.797 12 E HN 0.328 nan 8.360 nan 0.000 0.482 13 I N 4.196 124.780 120.570 0.023 0.000 2.587 13 I HA -0.057 4.113 4.170 -0.001 0.000 0.284 13 I C 0.448 176.618 176.117 0.089 0.000 1.134 13 I CA 0.064 61.343 61.300 -0.035 0.000 1.410 13 I CB 0.075 37.895 38.000 -0.301 0.000 1.392 13 I HN 0.091 nan 8.210 nan 0.000 0.545 14 N N 3.450 122.166 118.700 0.027 0.000 2.365 14 N HA 0.104 4.844 4.740 -0.001 0.000 0.257 14 N C -0.586 175.026 175.510 0.171 0.000 1.287 14 N CA -0.431 52.582 53.050 -0.062 0.000 0.882 14 N CB 0.655 39.002 38.487 -0.232 0.000 1.250 14 N HN 0.369 nan 8.380 nan 0.000 0.507 15 T N 0.850 115.553 114.554 0.249 0.000 2.841 15 T HA 0.578 4.927 4.350 -0.001 0.000 0.283 15 T C -1.104 173.739 174.700 0.239 0.000 1.000 15 T CA -0.564 61.666 62.100 0.217 0.000 0.977 15 T CB 2.135 71.067 68.868 0.107 0.000 0.979 15 T HN 0.159 nan 8.240 nan 0.000 0.446 16 L N 3.344 124.664 121.223 0.162 0.000 2.436 16 L HA 0.701 5.041 4.340 -0.001 0.000 0.268 16 L C -1.662 175.210 176.870 0.003 0.000 0.974 16 L CA -0.634 54.221 54.840 0.025 0.000 0.826 16 L CB 1.404 43.331 42.059 -0.219 0.000 1.291 16 L HN 0.675 nan 8.230 nan 0.000 0.406 17 I N 6.095 126.688 120.570 0.039 0.000 2.389 17 I HA 0.508 4.678 4.170 -0.001 0.000 0.288 17 I C -0.747 175.421 176.117 0.085 0.000 0.999 17 I CA -0.349 60.998 61.300 0.077 0.000 1.129 17 I CB 1.537 39.633 38.000 0.158 0.000 1.288 17 I HN 0.446 nan 8.210 nan 0.000 0.444 18 I N 4.605 125.168 120.570 -0.012 0.000 2.582 18 I HA 0.470 4.640 4.170 -0.001 0.000 0.292 18 I C 0.402 176.339 176.117 -0.300 0.000 1.066 18 I CA -0.698 60.535 61.300 -0.111 0.000 1.053 18 I CB 2.209 40.078 38.000 -0.219 0.000 1.241 18 I HN 0.599 nan 8.210 nan 0.000 0.421 19 G N 6.386 114.737 108.800 -0.748 0.000 2.372 19 G HA2 0.579 4.538 3.960 -0.001 0.000 0.283 19 G HA3 0.579 4.538 3.960 -0.001 0.000 0.283 19 G C -0.533 174.021 174.900 -0.578 0.000 1.177 19 G CA -0.264 44.211 45.100 -1.042 0.000 0.842 19 G HN 0.340 nan 8.290 nan 0.000 0.503 20 I N 4.486 124.806 120.570 -0.417 0.000 2.382 20 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 20 I C -2.176 173.786 176.117 -0.257 0.000 1.002 20 I CA -2.829 58.289 61.300 -0.302 0.000 1.135 20 I CB 1.751 39.586 38.000 -0.275 0.000 1.288 20 I HN 0.305 nan 8.210 nan 0.000 0.448 21 P HA 0.282 nan 4.420 nan 0.000 0.281 21 P C 0.586 177.775 177.300 -0.185 0.000 1.281 21 P CA -0.383 62.614 63.100 -0.171 0.000 0.811 21 P CB 1.690 33.321 31.700 -0.114 0.000 1.154 22 E N -0.695 119.383 120.200 -0.203 0.000 2.110 22 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 22 E C 0.037 176.324 176.600 -0.522 0.000 0.988 22 E CA 1.043 57.230 56.400 -0.354 0.000 0.804 22 E CB 0.017 29.493 29.700 -0.373 0.000 0.745 22 E HN 0.455 nan 8.360 nan 0.000 0.458 23 H N -0.136 118.895 119.070 -0.066 0.000 2.708 23 H HA 0.154 4.709 4.556 -0.001 0.000 0.320 23 H C 0.597 175.897 175.328 -0.047 0.000 0.991 23 H CA -0.310 55.708 56.048 -0.049 0.000 1.243 23 H CB 1.635 31.380 29.762 -0.030 0.000 1.446 23 H HN 0.098 nan 8.280 nan 0.000 0.502 24 L N 2.287 123.531 121.223 0.034 0.000 2.201 24 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 24 L C 1.846 178.726 176.870 0.016 0.000 1.105 24 L CA 1.048 55.885 54.840 -0.006 0.000 0.775 24 L CB -0.114 41.925 42.059 -0.034 0.000 0.913 24 L HN 0.555 nan 8.230 nan 0.000 0.440 25 N N -1.354 117.370 118.700 0.041 0.000 2.512 25 N HA -0.187 4.552 4.740 -0.001 0.000 0.183 25 N C 1.565 177.095 175.510 0.033 0.000 1.073 25 N CA 0.669 53.735 53.050 0.027 0.000 0.911 25 N CB -0.321 38.177 38.487 0.019 0.000 0.964 25 N HN 0.277 nan 8.380 nan 0.000 0.447 26 Q N -0.074 119.763 119.800 0.062 0.000 2.369 26 Q HA 0.155 4.494 4.340 -0.001 0.000 0.206 26 Q C 0.323 176.351 176.000 0.047 0.000 0.963 26 Q CA 0.386 56.240 55.803 0.085 0.000 0.894 26 Q CB 0.228 29.064 28.738 0.162 0.000 0.965 26 Q HN 0.503 nan 8.270 nan 0.000 0.475 27 L N 1.547 122.782 121.223 0.020 0.000 2.375 27 L HA 0.162 4.502 4.340 -0.001 0.000 0.268 27 L C 0.509 177.376 176.870 -0.005 0.000 1.058 27 L CA -0.751 54.087 54.840 -0.002 0.000 0.803 27 L CB 0.863 42.909 42.059 -0.022 0.000 1.212 27 L HN -0.072 nan 8.230 nan 0.000 0.451 28 E N 2.231 122.427 120.200 -0.006 0.000 2.415 28 E HA 0.035 4.385 4.350 -0.001 0.000 0.263 28 E C -0.330 176.271 176.600 0.001 0.000 0.995 28 E CA -0.051 56.347 56.400 -0.002 0.000 0.915 28 E CB 0.266 29.967 29.700 0.001 0.000 0.951 28 E HN 0.339 nan 8.360 nan 0.000 0.449 29 R N 2.487 122.990 120.500 0.004 0.000 2.526 29 R HA -0.059 4.281 4.340 -0.001 0.000 0.319 29 R C 0.304 176.612 176.300 0.012 0.000 0.888 29 R CA 0.297 56.401 56.100 0.007 0.000 1.127 29 R CB -0.325 29.982 30.300 0.011 0.000 0.888 29 R HN 0.399 nan 8.270 nan 0.000 0.410 30 I N 2.659 123.234 120.570 0.009 0.000 2.533 30 I HA -0.037 4.132 4.170 -0.001 0.000 0.284 30 I C 0.601 176.743 176.117 0.042 0.000 1.109 30 I CA 0.566 61.875 61.300 0.016 0.000 1.412 30 I CB 0.715 38.708 38.000 -0.011 0.000 1.396 30 I HN 0.596 nan 8.210 nan 0.000 0.543 31 S N 6.525 122.257 115.700 0.054 0.000 2.538 31 S HA 0.663 5.132 4.470 -0.001 0.000 0.288 31 S C -0.923 173.741 174.600 0.107 0.000 1.108 31 S CA -0.795 57.446 58.200 0.068 0.000 0.971 31 S CB 1.945 65.164 63.200 0.032 0.000 1.041 31 S HN 0.417 nan 8.310 nan 0.000 0.483 32 F N 3.123 123.034 119.950 -0.066 0.000 2.522 32 F HA 0.623 5.150 4.527 -0.001 0.000 0.324 32 F C 0.875 176.574 175.800 -0.168 0.000 1.077 32 F CA -0.264 57.656 58.000 -0.134 0.000 0.944 32 F CB 1.594 40.516 39.000 -0.131 0.000 1.175 32 F HN 1.001 nan 8.300 nan 0.000 0.468 33 N N 1.788 119.788 118.700 -1.168 0.000 3.267 33 N HA -0.329 4.410 4.740 -0.001 0.000 0.194 33 N C 0.287 175.329 175.510 -0.779 0.000 0.368 33 N CA 2.354 54.830 53.050 -0.956 0.000 2.017 33 N CB -1.079 36.957 38.487 -0.750 0.000 1.401 33 N HN 0.838 nan 8.380 nan 0.000 0.383 34 H N -1.640 117.305 119.070 -0.208 0.000 3.650 34 H HA 0.359 4.914 4.556 -0.001 0.000 0.260 34 H C -0.596 174.697 175.328 -0.059 0.000 1.194 34 H CA -0.050 55.934 56.048 -0.107 0.000 1.135 34 H CB 0.536 30.245 29.762 -0.088 0.000 1.612 34 H HN 0.175 nan 8.280 nan 0.000 0.703 35 I N 2.511 123.098 120.570 0.028 0.000 2.365 35 I HA 0.012 4.181 4.170 -0.001 0.000 0.291 35 I C 0.758 176.909 176.117 0.056 0.000 1.004 35 I CA -0.303 61.023 61.300 0.043 0.000 1.311 35 I CB 1.009 39.031 38.000 0.037 0.000 1.401 35 I HN -0.001 nan 8.210 nan 0.000 0.491 36 D N 7.128 127.559 120.400 0.051 0.000 2.382 36 D HA 0.062 4.701 4.640 -0.001 0.000 0.259 36 D C 0.725 177.069 176.300 0.073 0.000 1.224 36 D CA 0.146 54.179 54.000 0.054 0.000 0.894 36 D CB 0.765 41.588 40.800 0.037 0.000 1.127 36 D HN 0.557 nan 8.370 nan 0.000 0.487 37 I N 0.723 121.355 120.570 0.103 0.000 3.941 37 I HA 0.082 4.251 4.170 -0.001 0.000 0.335 37 I C 1.326 177.516 176.117 0.122 0.000 1.402 37 I CA -0.548 60.848 61.300 0.160 0.000 1.112 37 I CB 0.297 38.474 38.000 0.295 0.000 1.043 37 I HN 0.048 nan 8.210 nan 0.000 0.395 38 T N 2.144 116.736 114.554 0.064 0.000 2.684 38 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 38 T C 1.696 176.414 174.700 0.029 0.000 1.036 38 T CA 2.431 64.549 62.100 0.030 0.000 1.148 38 T CB -0.297 68.580 68.868 0.015 0.000 0.863 38 T HN 0.732 nan 8.240 nan 0.000 0.436 39 E N 1.994 122.215 120.200 0.035 0.000 2.150 39 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 39 E C 2.291 178.916 176.600 0.041 0.000 0.985 39 E CA 1.419 57.834 56.400 0.024 0.000 0.814 39 E CB -0.409 29.300 29.700 0.014 0.000 0.752 39 E HN 0.603 nan 8.360 nan 0.000 0.466 40 S N 1.320 117.069 115.700 0.082 0.000 2.406 40 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 40 S C 2.091 176.786 174.600 0.158 0.000 1.020 40 S CA 0.598 58.876 58.200 0.129 0.000 0.965 40 S CB -0.529 62.772 63.200 0.168 0.000 0.798 40 S HN 0.248 nan 8.310 nan 0.000 0.488 41 L N 0.964 122.256 121.223 0.115 0.000 2.156 41 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 41 L C 2.947 179.801 176.870 -0.026 0.000 1.095 41 L CA 1.466 56.310 54.840 0.006 0.000 0.770 41 L CB -0.499 41.516 42.059 -0.074 0.000 0.914 41 L HN 0.324 nan 8.230 nan 0.000 0.439 42 E N 0.574 120.769 120.200 -0.008 0.000 2.106 42 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 42 E C 2.288 178.892 176.600 0.008 0.000 0.984 42 E CA 1.273 57.663 56.400 -0.017 0.000 0.806 42 E CB 0.091 29.782 29.700 -0.015 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 R N -0.424 120.091 120.500 0.026 0.000 2.090 43 R HA 0.003 4.343 4.340 -0.001 0.000 0.228 43 R C 2.445 178.790 176.300 0.075 0.000 1.110 43 R CA 1.174 57.306 56.100 0.053 0.000 0.973 43 R CB -0.263 30.064 30.300 0.045 0.000 0.869 43 R HN 0.256 nan 8.270 nan 0.000 0.440 44 L N 0.631 121.881 121.223 0.044 0.000 2.093 44 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 44 L C 2.576 179.411 176.870 -0.057 0.000 1.085 44 L CA 1.253 56.102 54.840 0.015 0.000 0.755 44 L CB -0.328 41.738 42.059 0.012 0.000 0.904 44 L HN 0.133 nan 8.230 nan 0.000 0.435 45 K N -0.460 119.883 120.400 -0.094 0.000 2.097 45 K HA -0.242 4.078 4.320 -0.001 0.000 0.205 45 K C 2.185 178.679 176.600 -0.176 0.000 1.050 45 K CA 1.359 57.532 56.287 -0.190 0.000 0.938 45 K CB -0.042 32.349 32.500 -0.182 0.000 0.718 45 K HN 0.257 nan 8.250 nan 0.000 0.442 46 H N 0.299 119.292 119.070 -0.128 0.000 2.423 46 H HA 0.023 4.579 4.556 -0.001 0.000 0.297 46 H C 1.372 176.737 175.328 0.062 0.000 1.075 46 H CA 1.581 57.590 56.048 -0.066 0.000 1.342 46 H CB 0.340 30.090 29.762 -0.020 0.000 1.395 46 H HN 0.265 nan 8.280 nan 0.000 0.530 47 Q N -0.561 119.299 119.800 0.100 0.000 2.403 47 Q HA 0.018 4.358 4.340 -0.001 0.000 0.203 47 Q C -0.291 175.826 176.000 0.195 0.000 0.932 47 Q CA 0.391 56.271 55.803 0.128 0.000 0.945 47 Q CB 0.340 29.138 28.738 0.100 0.000 1.045 47 Q HN 0.678 nan 8.270 nan 0.000 0.511 48 H N -2.122 116.891 119.070 -0.095 0.000 2.992 48 H HA -0.214 4.341 4.556 -0.001 0.000 0.266 48 H C 0.897 176.186 175.328 -0.064 0.000 1.200 48 H CA 0.790 56.781 56.048 -0.096 0.000 1.135 48 H CB -1.766 27.958 29.762 -0.064 0.000 1.282 48 H HN 0.352 nan 8.280 nan 0.000 0.351 49 I N 0.694 121.272 120.570 0.012 0.000 2.406 49 I HA -0.051 4.119 4.170 -0.001 0.000 0.249 49 I C 1.625 177.694 176.117 -0.081 0.000 1.122 49 I CA 1.251 62.563 61.300 0.019 0.000 1.431 49 I CB 0.215 38.235 38.000 0.033 0.000 1.087 49 I HN 0.204 nan 8.210 nan 0.000 0.424 50 I N -2.250 118.134 120.570 -0.309 0.000 2.957 50 I HA 0.880 5.049 4.170 -0.001 0.000 0.310 50 I C -0.097 175.382 176.117 -1.064 0.000 1.063 50 I CA -0.747 60.104 61.300 -0.749 0.000 1.033 50 I CB 1.937 39.673 38.000 -0.439 0.000 1.230 50 I HN -0.114 nan 8.210 nan 0.000 0.447 51 G N 0.676 108.511 108.800 -1.609 0.000 2.721 51 G HA2 0.469 4.429 3.960 -0.001 0.000 0.296 51 G HA3 0.469 4.429 3.960 -0.001 0.000 0.296 51 G C -0.347 174.299 174.900 -0.424 0.000 1.383 51 G CA -0.017 44.550 45.100 -0.887 0.000 0.788 51 G HN 0.872 nan 8.290 nan 0.000 0.500 52 S N -1.357 114.217 115.700 -0.209 0.000 2.603 52 S HA 0.246 4.715 4.470 -0.001 0.000 0.232 52 S C 0.703 175.263 174.600 -0.066 0.000 1.016 52 S CA -0.006 58.106 58.200 -0.147 0.000 0.976 52 S CB 0.065 63.149 63.200 -0.193 0.000 0.921 52 S HN 0.532 nan 8.310 nan 0.000 0.516 53 K N 2.635 123.042 120.400 0.011 0.000 2.491 53 K HA 0.094 4.414 4.320 -0.001 0.000 0.279 53 K C -0.475 176.124 176.600 -0.001 0.000 1.026 53 K CA -0.083 56.213 56.287 0.014 0.000 1.070 53 K CB 0.289 32.820 32.500 0.052 0.000 0.887 53 K HN 0.150 nan 8.250 nan 0.000 0.481 54 V N 4.665 124.560 119.914 -0.033 0.000 2.506 54 V HA -0.031 4.089 4.120 -0.001 0.000 0.296 54 V C 1.478 177.558 176.094 -0.023 0.000 1.004 54 V CA 1.465 63.731 62.300 -0.057 0.000 1.150 54 V CB -0.029 31.750 31.823 -0.073 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.653 112.433 108.800 -0.033 0.000 2.159 55 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.256 55 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.256 55 G C 0.300 175.277 174.900 0.129 0.000 0.977 55 G CA 0.460 45.602 45.100 0.070 0.000 0.652 55 G HN 0.736 nan 8.290 nan 0.000 0.531 56 K N 0.679 121.078 120.400 -0.000 0.000 2.234 56 K HA 0.536 4.856 4.320 -0.001 0.000 0.282 56 K C 0.413 176.878 176.600 -0.224 0.000 1.039 56 K CA -0.863 55.336 56.287 -0.146 0.000 0.928 56 K CB 0.258 32.648 32.500 -0.183 0.000 1.039 56 K HN 0.046 nan 8.250 nan 0.000 0.470 57 I N 5.395 125.743 120.570 -0.370 0.000 2.331 57 I HA 0.181 4.351 4.170 -0.001 0.000 0.292 57 I C -0.602 175.189 176.117 -0.542 0.000 0.998 57 I CA -0.426 60.633 61.300 -0.401 0.000 1.267 57 I CB 0.326 38.001 38.000 -0.541 0.000 1.386 57 I HN 0.555 nan 8.210 nan 0.000 0.476 58 Y N 3.491 123.648 120.300 -0.238 0.000 2.409 58 Y HA 0.523 5.073 4.550 -0.001 0.000 0.343 58 Y C 0.682 176.477 175.900 -0.175 0.000 0.973 58 Y CA -0.798 57.196 58.100 -0.177 0.000 1.064 58 Y CB 2.136 40.515 38.460 -0.135 0.000 1.207 58 Y HN 0.569 nan 8.280 nan 0.000 0.452 59 T N -1.148 113.423 114.554 0.028 0.000 2.893 59 T HA 0.801 5.150 4.350 -0.001 0.000 0.291 59 T C -0.602 174.142 174.700 0.074 0.000 1.028 59 T CA -0.780 61.342 62.100 0.038 0.000 0.995 59 T CB 2.110 71.017 68.868 0.065 0.000 1.051 59 T HN 0.664 nan 8.240 nan 0.000 0.470 60 T N 0.064 114.665 114.554 0.078 0.000 2.840 60 T HA 0.637 4.987 4.350 -0.001 0.000 0.317 60 T C -1.035 173.751 174.700 0.143 0.000 1.401 60 T CA -0.269 61.892 62.100 0.102 0.000 1.028 60 T CB 1.198 70.124 68.868 0.097 0.000 1.317 60 T HN 1.231 nan 8.240 nan 0.000 0.495 61 A N 2.651 125.560 122.820 0.149 0.000 2.450 61 A HA 0.628 4.948 4.320 -0.001 0.000 0.255 61 A C -0.862 176.884 177.584 0.269 0.000 1.096 61 A CA -0.037 52.106 52.037 0.177 0.000 0.778 61 A CB -0.424 18.648 19.000 0.120 0.000 1.031 61 A HN 0.725 nan 8.150 nan 0.000 0.494 62 F N 2.172 122.182 119.950 0.100 0.000 2.579 62 F HA 0.374 4.900 4.527 -0.001 0.000 0.325 62 F C -1.125 174.766 175.800 0.153 0.000 1.162 62 F CA -1.147 56.911 58.000 0.097 0.000 0.946 62 F CB 1.781 40.820 39.000 0.065 0.000 1.211 62 F HN 0.523 nan 8.300 nan 0.000 0.447 63 D N 4.737 124.941 120.400 -0.327 0.000 2.313 63 D HA 0.343 4.982 4.640 -0.001 0.000 0.239 63 D C -0.931 175.129 176.300 -0.400 0.000 1.142 63 D CA 0.379 54.249 54.000 -0.216 0.000 0.847 63 D CB 1.990 42.712 40.800 -0.130 0.000 1.082 63 D HN 0.308 nan 8.370 nan 0.000 0.480 64 V N 4.552 124.409 119.914 -0.094 0.000 2.443 64 V HA 0.264 4.384 4.120 -0.001 0.000 0.293 64 V C 0.010 176.163 176.094 0.099 0.000 1.021 64 V CA -0.062 62.219 62.300 -0.031 0.000 0.848 64 V CB 0.444 32.310 31.823 0.072 0.000 0.998 64 V HN 0.768 nan 8.190 nan 0.000 0.424 65 Q N 3.384 123.207 119.800 0.039 0.000 1.437 65 Q HA -0.262 4.078 4.340 -0.001 0.000 0.341 65 Q C 0.456 176.488 176.000 0.054 0.000 0.937 65 Q CA 1.886 57.720 55.803 0.050 0.000 0.776 65 Q CB -0.947 27.834 28.738 0.072 0.000 3.953 65 Q HN 1.030 nan 8.270 nan 0.000 0.583 66 D N 0.138 120.580 120.400 0.070 0.000 2.271 66 D HA -0.001 4.639 4.640 -0.001 0.000 0.206 66 D C 0.657 176.994 176.300 0.061 0.000 0.967 66 D CA 0.948 54.979 54.000 0.052 0.000 0.867 66 D CB -0.084 40.741 40.800 0.041 0.000 0.960 66 D HN 0.352 nan 8.370 nan 0.000 0.509 67 Q N 0.181 120.044 119.800 0.105 0.000 2.259 67 Q HA 0.310 4.649 4.340 -0.001 0.000 0.246 67 Q C -0.805 175.253 176.000 0.098 0.000 0.920 67 Q CA -0.328 55.512 55.803 0.061 0.000 0.895 67 Q CB 0.985 29.731 28.738 0.013 0.000 1.220 67 Q HN -0.034 nan 8.270 nan 0.000 0.439 68 T N 3.594 118.152 114.554 0.007 0.000 2.767 68 T HA 0.339 4.688 4.350 -0.001 0.000 0.288 68 T C -1.163 173.540 174.700 0.005 0.000 0.963 68 T CA -0.127 62.011 62.100 0.063 0.000 1.019 68 T CB 0.146 69.037 68.868 0.038 0.000 0.923 68 T HN 0.344 nan 8.240 nan 0.000 0.468 69 Y N 1.309 121.690 120.300 0.135 0.000 2.457 69 Y HA 0.466 5.016 4.550 -0.001 0.000 0.333 69 Y C 0.813 176.805 175.900 0.152 0.000 1.119 69 Y CA -1.243 56.952 58.100 0.160 0.000 1.143 69 Y CB 1.251 39.830 38.460 0.199 0.000 1.230 69 Y HN 0.422 nan 8.280 nan 0.000 0.469 70 R N 3.173 123.831 120.500 0.264 0.000 2.220 70 R HA 0.323 4.662 4.340 -0.001 0.000 0.340 70 R C -1.458 174.952 176.300 0.183 0.000 1.076 70 R CA -0.634 55.582 56.100 0.194 0.000 0.920 70 R CB -0.001 30.384 30.300 0.142 0.000 1.062 70 R HN 0.608 nan 8.270 nan 0.000 0.469 71 L N 6.759 128.065 121.223 0.138 0.000 2.276 71 L HA 0.408 4.748 4.340 -0.001 0.000 0.286 71 L C -0.859 176.013 176.870 0.003 0.000 1.061 71 L CA -0.071 54.772 54.840 0.005 0.000 0.807 71 L CB 1.138 43.106 42.059 -0.152 0.000 1.177 71 L HN 0.587 nan 8.230 nan 0.000 0.429 72 I N 4.698 125.264 120.570 -0.007 0.000 2.355 72 I HA 0.320 4.490 4.170 -0.001 0.000 0.288 72 I C -0.145 175.941 176.117 -0.052 0.000 0.999 72 I CA -0.239 61.059 61.300 -0.003 0.000 1.163 72 I CB 1.637 39.687 38.000 0.083 0.000 1.316 72 I HN 0.525 nan 8.210 nan 0.000 0.454 73 T N 5.865 120.378 114.554 -0.068 0.000 2.797 73 T HA 0.449 4.799 4.350 -0.001 0.000 0.279 73 T C -0.844 173.831 174.700 -0.041 0.000 0.991 73 T CA -0.401 61.654 62.100 -0.074 0.000 0.979 73 T CB 1.968 70.789 68.868 -0.078 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.666 123.527 119.914 -0.088 0.000 2.487 74 V HA 0.801 4.920 4.120 -0.001 0.000 0.298 74 V C 0.445 176.456 176.094 -0.139 0.000 1.028 74 V CA -0.421 61.827 62.300 -0.086 0.000 0.860 74 V CB 1.369 33.141 31.823 -0.085 0.000 0.991 74 V HN 0.976 nan 8.190 nan 0.000 0.427 75 G N 5.166 113.932 108.800 -0.056 0.000 2.441 75 G HA2 0.402 4.362 3.960 -0.001 0.000 0.243 75 G HA3 0.402 4.362 3.960 -0.001 0.000 0.243 75 G C 0.301 175.106 174.900 -0.157 0.000 1.281 75 G CA -0.305 44.743 45.100 -0.087 0.000 0.854 75 G HN 0.865 nan 8.290 nan 0.000 0.560 76 L N 1.827 122.937 121.223 -0.189 0.000 2.701 76 L HA 0.331 4.670 4.340 -0.001 0.000 0.238 76 L C 1.693 178.481 176.870 -0.137 0.000 1.106 76 L CA 0.392 55.116 54.840 -0.192 0.000 0.898 76 L CB -0.522 41.394 42.059 -0.239 0.000 1.188 76 L HN 0.966 nan 8.230 nan 0.000 0.508 77 G N 1.316 110.041 108.800 -0.125 0.000 2.598 77 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.244 77 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.244 77 G C -0.183 174.653 174.900 -0.105 0.000 1.302 77 G CA -0.290 44.746 45.100 -0.107 0.000 0.903 77 G HN 0.243 nan 8.290 nan 0.000 0.575 78 N N 0.854 119.502 118.700 -0.087 0.000 2.442 78 N HA 0.259 4.998 4.740 -0.001 0.000 0.265 78 N C 1.814 177.281 175.510 -0.072 0.000 1.138 78 N CA 0.008 53.015 53.050 -0.072 0.000 0.956 78 N CB 0.809 39.256 38.487 -0.067 0.000 1.067 78 N HN 0.474 nan 8.380 nan 0.000 0.474 79 L N 3.659 124.855 121.223 -0.045 0.000 2.201 79 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 79 L C 2.070 178.907 176.870 -0.054 0.000 1.105 79 L CA 0.976 55.828 54.840 0.021 0.000 0.775 79 L CB -0.057 42.097 42.059 0.159 0.000 0.913 79 L HN 0.519 nan 8.230 nan 0.000 0.440 80 K N -0.299 119.869 120.400 -0.387 0.000 2.057 80 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 80 K C 1.270 177.734 176.600 -0.227 0.000 1.050 80 K CA 1.728 57.621 56.287 -0.657 0.000 0.935 80 K CB -0.210 31.861 32.500 -0.716 0.000 0.715 80 K HN 0.342 nan 8.250 nan 0.000 0.439 81 T N -0.785 113.684 114.554 -0.142 0.000 3.221 81 T HA 0.237 4.587 4.350 -0.001 0.000 0.246 81 T C -0.164 174.514 174.700 -0.038 0.000 0.952 81 T CA -0.638 61.420 62.100 -0.070 0.000 0.994 81 T CB -0.048 68.782 68.868 -0.063 0.000 1.127 81 T HN -0.024 nan 8.240 nan 0.000 0.549 82 R N 2.285 122.774 120.500 -0.018 0.000 2.215 82 R HA 0.439 4.779 4.340 -0.001 0.000 0.337 82 R C 0.286 176.600 176.300 0.023 0.000 1.010 82 R CA -0.245 55.850 56.100 -0.007 0.000 0.871 82 R CB 0.571 30.869 30.300 -0.004 0.000 1.134 82 R HN 0.570 nan 8.270 nan 0.000 0.477 83 S N 2.996 118.706 115.700 0.018 0.000 2.655 83 S HA -0.003 4.467 4.470 -0.001 0.000 0.265 83 S C 0.915 175.565 174.600 0.084 0.000 1.240 83 S CA -0.628 57.607 58.200 0.059 0.000 0.986 83 S CB 0.559 63.790 63.200 0.052 0.000 0.985 83 S HN 0.698 nan 8.310 nan 0.000 0.562 84 Y N 0.515 120.821 120.300 0.010 0.000 2.242 84 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 84 Y C 2.792 178.692 175.900 0.001 0.000 1.137 84 Y CA 2.092 60.203 58.100 0.020 0.000 1.181 84 Y CB -0.443 38.032 38.460 0.026 0.000 0.989 84 Y HN 0.880 nan 8.280 nan 0.000 0.527 85 Q N 0.063 119.860 119.800 -0.005 0.000 2.096 85 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 85 Q C 1.598 177.424 176.000 -0.289 0.000 0.982 85 Q CA 2.044 57.773 55.803 -0.124 0.000 0.850 85 Q CB -0.158 28.578 28.738 -0.004 0.000 0.901 85 Q HN 0.482 nan 8.270 nan 0.000 0.422 86 D N 0.139 120.422 120.400 -0.194 0.000 2.123 86 D HA -0.197 4.443 4.640 -0.001 0.000 0.196 86 D C 1.948 178.091 176.300 -0.262 0.000 0.992 86 D CA 1.451 55.320 54.000 -0.219 0.000 0.833 86 D CB -0.239 40.486 40.800 -0.125 0.000 0.954 86 D HN 0.386 nan 8.370 nan 0.000 0.455 87 M N 0.008 119.480 119.600 -0.214 0.000 2.108 87 M HA -0.131 4.349 4.480 -0.001 0.000 0.261 87 M C 2.336 178.542 176.300 -0.156 0.000 1.066 87 M CA 1.060 56.261 55.300 -0.165 0.000 1.107 87 M CB -0.215 32.352 32.600 -0.056 0.000 1.356 87 M HN -0.003 nan 8.290 nan 0.000 0.406 88 L N -0.285 120.749 121.223 -0.315 0.000 2.093 88 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 88 L C 2.573 179.240 176.870 -0.338 0.000 1.085 88 L CA 1.228 55.924 54.840 -0.239 0.000 0.755 88 L CB -0.632 41.273 42.059 -0.256 0.000 0.904 88 L HN 0.313 nan 8.230 nan 0.000 0.435 89 K N 0.686 120.669 120.400 -0.695 0.000 2.097 89 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 89 K C 2.084 178.399 176.600 -0.475 0.000 1.050 89 K CA 1.095 56.870 56.287 -0.854 0.000 0.938 89 K CB 0.024 32.009 32.500 -0.858 0.000 0.718 89 K HN 0.184 nan 8.250 nan 0.000 0.442 90 I N -0.483 119.883 120.570 -0.340 0.000 2.133 90 I HA -0.272 3.897 4.170 -0.001 0.000 0.238 90 I C 1.949 177.907 176.117 -0.265 0.000 1.074 90 I CA 1.525 62.642 61.300 -0.304 0.000 1.342 90 I CB -0.308 37.449 38.000 -0.405 0.000 1.053 90 I HN 0.306 nan 8.210 nan 0.000 0.404 91 W N 0.674 121.895 121.300 -0.132 0.000 2.388 91 W HA -0.071 4.589 4.660 -0.001 0.000 0.294 91 W C 2.589 179.055 176.519 -0.087 0.000 1.212 91 W CA 0.854 58.075 57.345 -0.207 0.000 1.271 91 W CB -0.856 28.585 29.460 -0.032 0.000 1.126 91 W HN 0.129 nan 8.180 nan 0.000 0.535 92 G N -0.181 108.750 108.800 0.219 0.000 2.480 92 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 92 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 92 G C 0.950 176.008 174.900 0.263 0.000 1.200 92 G CA 1.442 46.692 45.100 0.250 0.000 0.782 92 G HN 0.393 nan 8.290 nan 0.000 0.554 93 H N -0.705 118.454 119.070 0.149 0.000 2.421 93 H HA -0.007 4.548 4.556 -0.000 0.000 0.298 93 H C 2.436 177.827 175.328 0.104 0.000 1.087 93 H CA 0.623 56.741 56.048 0.117 0.000 1.330 93 H CB 0.088 29.878 29.762 0.048 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.196 121.500 121.223 0.134 0.000 1.976 94 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 94 L C 1.626 178.575 176.870 0.133 0.000 1.071 94 L CA 1.606 56.466 54.840 0.032 0.000 0.746 94 L CB -0.606 41.336 42.059 -0.195 0.000 0.890 94 L HN 0.076 nan 8.230 nan 0.000 0.432 95 F N -0.083 120.025 119.950 0.262 0.000 2.234 95 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 95 F C 2.615 178.521 175.800 0.178 0.000 1.087 95 F CA 1.188 59.308 58.000 0.200 0.000 1.340 95 F CB -0.968 38.137 39.000 0.176 0.000 1.031 95 F HN 0.253 nan 8.300 nan 0.000 0.500 96 Q N -1.380 118.644 119.800 0.373 0.000 2.079 96 Q HA -0.241 4.099 4.340 -0.001 0.000 0.200 96 Q C 2.080 178.230 176.000 0.250 0.000 0.974 96 Q CA 1.720 57.693 55.803 0.282 0.000 0.840 96 Q CB -0.502 28.405 28.738 0.282 0.000 0.898 96 Q HN 0.511 nan 8.270 nan 0.000 0.430 97 Y N 1.015 121.406 120.300 0.151 0.000 2.163 97 Y HA -0.234 4.316 4.550 -0.001 0.000 0.288 97 Y C 1.904 177.882 175.900 0.130 0.000 1.136 97 Y CA 1.091 59.256 58.100 0.109 0.000 1.147 97 Y CB -0.021 38.482 38.460 0.071 0.000 0.987 97 Y HN 0.043 nan 8.280 nan 0.000 0.509 98 I N 0.516 121.223 120.570 0.228 0.000 2.163 98 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 98 I C 2.208 178.405 176.117 0.133 0.000 1.085 98 I CA 1.553 62.955 61.300 0.169 0.000 1.347 98 I CB -1.209 36.952 38.000 0.268 0.000 1.044 98 I HN 0.240 nan 8.210 nan 0.000 0.408 99 K N 0.836 121.337 120.400 0.168 0.000 2.062 99 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 99 K C 2.232 178.970 176.600 0.229 0.000 1.051 99 K CA 1.570 57.989 56.287 0.219 0.000 0.941 99 K CB -0.490 32.078 32.500 0.112 0.000 0.719 99 K HN 0.461 nan 8.250 nan 0.000 0.440 100 S N 1.013 116.767 115.700 0.090 0.000 2.447 100 S HA -0.049 4.420 4.470 -0.001 0.000 0.233 100 S C 1.411 175.983 174.600 -0.048 0.000 1.006 100 S CA 0.785 59.004 58.200 0.032 0.000 0.957 100 S CB 0.015 63.215 63.200 0.000 0.000 0.773 100 S HN 0.157 nan 8.310 nan 0.000 0.507 101 E N 0.401 120.512 120.200 -0.147 0.000 2.479 101 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 101 E C -0.143 176.435 176.600 -0.036 0.000 1.049 101 E CA 0.077 56.366 56.400 -0.185 0.000 0.870 101 E CB -0.447 29.001 29.700 -0.420 0.000 0.944 101 E HN 0.804 nan 8.360 nan 0.000 0.492 102 H N -0.131 118.872 119.070 -0.113 0.000 2.713 102 H HA -0.180 4.376 4.556 -0.001 0.000 0.311 102 H C -0.551 174.633 175.328 -0.240 0.000 1.175 102 H CA 0.185 56.031 56.048 -0.337 0.000 1.143 102 H CB -1.895 27.589 29.762 -0.463 0.000 1.434 102 H HN 0.121 nan 8.280 nan 0.000 0.418 103 I N 0.859 121.404 120.570 -0.042 0.000 2.416 103 I HA 0.027 4.196 4.170 -0.001 0.000 0.288 103 I C 1.397 177.528 176.117 0.023 0.000 1.051 103 I CA 0.435 61.731 61.300 -0.007 0.000 1.375 103 I CB 1.126 39.154 38.000 0.047 0.000 1.407 103 I HN 0.453 nan 8.210 nan 0.000 0.516 104 E N 3.347 123.530 120.200 -0.028 0.000 2.372 104 E HA 0.109 4.458 4.350 -0.001 0.000 0.201 104 E C -0.514 176.078 176.600 -0.013 0.000 0.938 104 E CA 0.335 56.734 56.400 -0.002 0.000 0.944 104 E CB 0.662 30.334 29.700 -0.045 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.418 120.799 120.400 -0.031 0.000 2.788 105 D HA 0.223 4.863 4.640 -0.001 0.000 0.247 105 D C -1.002 175.248 176.300 -0.084 0.000 1.236 105 D CA 0.028 53.988 54.000 -0.067 0.000 0.898 105 D CB 2.372 43.125 40.800 -0.078 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.041 115.529 114.554 -0.111 0.000 2.889 106 T HA 0.415 4.765 4.350 -0.001 0.000 0.315 106 T C -1.526 173.105 174.700 -0.115 0.000 1.291 106 T CA -0.475 61.570 62.100 -0.091 0.000 1.028 106 T CB 0.783 69.670 68.868 0.031 0.000 1.235 106 T HN 0.096 nan 8.240 nan 0.000 0.491 107 Y N 2.150 122.511 120.300 0.101 0.000 2.301 107 Y HA 0.696 5.246 4.550 -0.001 0.000 0.325 107 Y C 0.091 176.037 175.900 0.077 0.000 1.203 107 Y CA -1.088 57.070 58.100 0.097 0.000 1.255 107 Y CB 1.135 39.650 38.460 0.092 0.000 1.232 107 Y HN 0.422 nan 8.280 nan 0.000 0.501 108 L N 4.057 125.453 121.223 0.289 0.000 2.406 108 L HA 0.460 4.800 4.340 -0.001 0.000 0.270 108 L C -1.654 175.362 176.870 0.245 0.000 0.982 108 L CA -0.906 54.076 54.840 0.237 0.000 0.843 108 L CB 1.026 43.212 42.059 0.213 0.000 1.225 108 L HN 0.460 nan 8.230 nan 0.000 0.412 109 L N 5.920 127.286 121.223 0.238 0.000 2.404 109 L HA 0.202 4.541 4.340 -0.001 0.000 0.277 109 L C 1.343 178.410 176.870 0.329 0.000 1.184 109 L CA 0.283 55.255 54.840 0.220 0.000 1.013 109 L CB 0.618 42.752 42.059 0.124 0.000 1.318 109 L HN 0.804 nan 8.230 nan 0.000 0.435 110 M N 0.630 120.406 119.600 0.293 0.000 2.279 110 M HA -0.132 4.348 4.480 -0.001 0.000 0.264 110 M C 1.357 177.853 176.300 0.326 0.000 1.062 110 M CA 1.446 56.947 55.300 0.336 0.000 1.099 110 M CB -0.258 32.475 32.600 0.221 0.000 1.394 110 M HN 0.472 nan 8.290 nan 0.000 0.426 111 D N -0.708 119.818 120.400 0.211 0.000 2.263 111 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 111 D C 2.025 178.391 176.300 0.110 0.000 0.971 111 D CA 1.541 55.625 54.000 0.139 0.000 0.867 111 D CB -0.338 40.516 40.800 0.089 0.000 0.929 111 D HN 0.572 nan 8.370 nan 0.000 0.492 112 S N -0.888 114.874 115.700 0.105 0.000 2.522 112 S HA -0.033 4.437 4.470 -0.001 0.000 0.227 112 S C 1.592 176.069 174.600 -0.205 0.000 0.986 112 S CA 0.145 58.299 58.200 -0.076 0.000 0.929 112 S CB -0.412 62.680 63.200 -0.180 0.000 0.769 112 S HN 0.119 nan 8.310 nan 0.000 0.529 113 F N 1.251 121.196 119.950 -0.007 0.000 2.714 113 F HA 0.501 5.028 4.527 -0.001 0.000 0.294 113 F C 0.677 176.490 175.800 0.022 0.000 1.120 113 F CA -0.461 57.521 58.000 -0.030 0.000 1.398 113 F CB 0.117 39.128 39.000 0.019 0.000 1.120 113 F HN 0.105 nan 8.300 nan 0.000 0.589 114 I N 0.506 121.197 120.570 0.201 0.000 2.331 114 I HA 0.265 4.434 4.170 -0.001 0.000 0.292 114 I C 0.338 176.492 176.117 0.061 0.000 0.998 114 I CA -0.346 61.032 61.300 0.130 0.000 1.267 114 I CB 1.035 39.105 38.000 0.117 0.000 1.386 114 I HN -0.049 nan 8.210 nan 0.000 0.476 115 S N 4.809 120.537 115.700 0.046 0.000 2.745 115 S HA 0.490 4.959 4.470 -0.001 0.000 0.306 115 S C 0.393 174.965 174.600 -0.046 0.000 1.137 115 S CA -0.857 57.350 58.200 0.012 0.000 0.900 115 S CB 1.852 65.095 63.200 0.072 0.000 1.176 115 S HN 0.725 nan 8.310 nan 0.000 0.520 116 K N -0.600 119.690 120.400 -0.183 0.000 2.379 116 K HA 0.153 4.473 4.320 -0.001 0.000 0.194 116 K C 0.426 176.829 176.600 -0.328 0.000 1.031 116 K CA 0.441 56.550 56.287 -0.298 0.000 1.037 116 K CB -0.430 31.828 32.500 -0.403 0.000 0.824 116 K HN 0.630 nan 8.250 nan 0.000 0.516 117 Y N 1.631 121.934 120.300 0.005 0.000 2.482 117 Y HA 0.196 4.746 4.550 -0.001 0.000 0.270 117 Y C 0.103 176.009 175.900 0.011 0.000 1.152 117 Y CA -0.380 57.724 58.100 0.006 0.000 1.292 117 Y CB 0.251 38.714 38.460 0.005 0.000 1.070 117 Y HN 0.055 nan 8.280 nan 0.000 0.528 118 D N -0.751 119.722 120.400 0.122 0.000 2.497 118 D HA 0.269 4.909 4.640 -0.001 0.000 0.243 118 D C -0.642 175.685 176.300 0.045 0.000 1.039 118 D CA -0.684 53.371 54.000 0.092 0.000 1.052 118 D CB 1.061 41.923 40.800 0.103 0.000 1.344 118 D HN 0.016 nan 8.370 nan 0.000 0.553 119 Q N 0.720 120.543 119.800 0.039 0.000 2.271 119 Q HA 0.297 4.636 4.340 -0.001 0.000 0.258 119 Q C 0.943 176.932 176.000 -0.018 0.000 0.936 119 Q CA -0.494 55.307 55.803 -0.004 0.000 0.909 119 Q CB 2.794 31.521 28.738 -0.019 0.000 1.253 119 Q HN 0.331 nan 8.270 nan 0.000 0.440 120 L N 1.862 123.046 121.223 -0.065 0.000 1.994 120 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 120 L C 2.219 178.972 176.870 -0.195 0.000 1.071 120 L CA 2.155 56.941 54.840 -0.089 0.000 0.745 120 L CB -0.366 41.627 42.059 -0.109 0.000 0.892 120 L HN 0.849 nan 8.230 nan 0.000 0.431 121 S N -0.741 114.726 115.700 -0.389 0.000 2.387 121 S HA -0.253 4.216 4.470 -0.001 0.000 0.230 121 S C 1.485 175.941 174.600 -0.239 0.000 1.035 121 S CA 1.699 59.509 58.200 -0.652 0.000 1.014 121 S CB -0.640 62.129 63.200 -0.719 0.000 0.836 121 S HN 0.471 nan 8.310 nan 0.000 0.466 122 D N 1.263 121.613 120.400 -0.083 0.000 2.144 122 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 122 D C 2.109 178.508 176.300 0.166 0.000 0.978 122 D CA 0.972 55.023 54.000 0.086 0.000 0.833 122 D CB -0.520 40.355 40.800 0.125 0.000 0.961 122 D HN 0.394 nan 8.370 nan 0.000 0.470 123 V N 0.840 120.830 119.914 0.127 0.000 2.307 123 V HA -0.165 3.954 4.120 -0.001 0.000 0.245 123 V C 2.529 178.710 176.094 0.144 0.000 1.045 123 V CA 1.090 63.539 62.300 0.248 0.000 1.024 123 V CB -0.420 31.561 31.823 0.264 0.000 0.651 123 V HN 0.190 nan 8.190 nan 0.000 0.449 124 L N -1.254 119.966 121.223 -0.006 0.000 2.156 124 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 124 L C 2.425 179.209 176.870 -0.144 0.000 1.095 124 L CA 1.204 55.967 54.840 -0.129 0.000 0.770 124 L CB -0.487 41.526 42.059 -0.077 0.000 0.914 124 L HN 0.350 nan 8.230 nan 0.000 0.439 125 M N 0.364 119.950 119.600 -0.024 0.000 2.067 125 M HA -0.135 4.345 4.480 -0.001 0.000 0.260 125 M C 2.378 178.679 176.300 0.002 0.000 1.069 125 M CA 2.146 57.463 55.300 0.030 0.000 1.117 125 M CB -0.385 32.284 32.600 0.115 0.000 1.334 125 M HN 0.177 nan 8.290 nan 0.000 0.407 126 A N -0.991 121.862 122.820 0.054 0.000 1.908 126 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 126 A C 2.471 179.931 177.584 -0.207 0.000 1.181 126 A CA 1.880 53.930 52.037 0.022 0.000 0.627 126 A CB -1.771 17.297 19.000 0.114 0.000 0.818 126 A HN 0.750 nan 8.150 nan 0.000 0.445 127 C N -0.648 118.233 119.300 -0.699 0.000 2.413 127 C HA -0.023 4.436 4.460 -0.001 0.000 0.276 127 C C 2.955 177.676 174.990 -0.448 0.000 1.236 127 C CA 1.337 59.646 59.018 -1.182 0.000 1.735 127 C CB -1.570 25.233 27.740 -1.561 0.000 2.031 127 C HN 0.618 nan 8.230 nan 0.000 0.474 128 G N 0.197 108.762 108.800 -0.391 0.000 2.421 128 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.216 128 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.216 128 G C 1.522 176.331 174.900 -0.153 0.000 1.171 128 G CA 1.166 46.081 45.100 -0.309 0.000 0.775 128 G HN 0.594 nan 8.290 nan 0.000 0.543 129 I N 0.298 120.821 120.570 -0.078 0.000 2.142 129 I HA -0.174 3.995 4.170 -0.001 0.000 0.240 129 I C 2.912 179.042 176.117 0.021 0.000 1.078 129 I CA 1.017 62.311 61.300 -0.010 0.000 1.343 129 I CB -0.185 37.840 38.000 0.041 0.000 1.046 129 I HN 0.103 nan 8.210 nan 0.000 0.405 130 Q N 0.497 120.344 119.800 0.079 0.000 2.291 130 Q HA -0.129 4.211 4.340 -0.001 0.000 0.205 130 Q C 2.402 178.495 176.000 0.155 0.000 0.970 130 Q CA 1.679 57.607 55.803 0.208 0.000 0.876 130 Q CB -0.491 28.480 28.738 0.389 0.000 0.935 130 Q HN 0.642 nan 8.270 nan 0.000 0.455 131 S N 0.059 115.670 115.700 -0.148 0.000 2.442 131 S HA -0.104 4.365 4.470 -0.001 0.000 0.236 131 S C 1.504 175.965 174.600 -0.232 0.000 1.007 131 S CA 0.896 58.743 58.200 -0.588 0.000 0.965 131 S CB 0.137 62.962 63.200 -0.624 0.000 0.773 131 S HN 0.232 nan 8.310 nan 0.000 0.504 132 E N 0.819 120.971 120.200 -0.079 0.000 2.256 132 E HA 0.184 4.533 4.350 -0.001 0.000 0.198 132 E C 2.183 178.821 176.600 0.063 0.000 0.908 132 E CA 0.164 56.558 56.400 -0.010 0.000 0.915 132 E CB -0.305 29.390 29.700 -0.007 0.000 0.890 132 E HN 0.553 nan 8.360 nan 0.000 0.484 133 R N 1.080 121.618 120.500 0.062 0.000 2.073 133 R HA 0.023 4.362 4.340 -0.001 0.000 0.229 133 R C 2.110 178.493 176.300 0.139 0.000 1.120 133 R CA 1.349 57.495 56.100 0.076 0.000 0.967 133 R CB -0.070 30.261 30.300 0.051 0.000 0.862 133 R HN 0.083 nan 8.270 nan 0.000 0.436 134 A N -0.124 122.798 122.820 0.170 0.000 2.014 134 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 134 A C 1.845 179.554 177.584 0.207 0.000 1.163 134 A CA 1.566 53.730 52.037 0.211 0.000 0.652 134 A CB -0.371 18.799 19.000 0.283 0.000 0.808 134 A HN 0.568 nan 8.150 nan 0.000 0.449 135 T N -4.210 110.450 114.554 0.177 0.000 3.122 135 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 135 T C 0.325 175.100 174.700 0.126 0.000 1.067 135 T CA -0.398 61.781 62.100 0.131 0.000 0.966 135 T CB -0.649 68.253 68.868 0.056 0.000 1.002 135 T HN 0.299 nan 8.240 nan 0.000 0.542 136 Y N 3.725 124.057 120.300 0.053 0.000 2.511 136 Y HA 0.315 4.864 4.550 -0.000 0.000 0.332 136 Y C 0.214 176.165 175.900 0.086 0.000 1.177 136 Y CA -0.626 57.510 58.100 0.061 0.000 1.422 136 Y CB 0.453 38.952 38.460 0.066 0.000 1.271 136 Y HN 0.501 nan 8.280 nan 0.000 0.550 137 E N 5.478 125.310 120.200 -0.613 0.000 2.343 137 E HA 0.286 4.636 4.350 -0.001 0.000 0.278 137 E C -2.121 174.166 176.600 -0.523 0.000 0.910 137 E CA -0.888 55.234 56.400 -0.463 0.000 0.757 137 E CB 1.452 31.052 29.700 -0.168 0.000 1.218 137 E HN 0.565 nan 8.360 nan 0.000 0.435 138 F N 3.736 123.471 119.950 -0.359 0.000 2.319 138 F HA 0.258 4.785 4.527 -0.001 0.000 0.356 138 F C -0.418 175.428 175.800 0.077 0.000 1.100 138 F CA -0.715 57.256 58.000 -0.048 0.000 1.220 138 F CB 0.736 39.779 39.000 0.071 0.000 1.506 138 F HN 0.521 nan 8.300 nan 0.000 0.512 139 D N 0.351 120.639 120.400 -0.186 0.000 2.501 139 D HA 0.029 4.669 4.640 -0.001 0.000 0.226 139 D C 0.915 177.026 176.300 -0.316 0.000 1.198 139 D CA 0.009 53.902 54.000 -0.178 0.000 0.830 139 D CB -0.737 39.965 40.800 -0.163 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.528 118.216 119.070 -0.543 0.000 2.491 140 H HA 0.019 4.574 4.556 -0.001 0.000 0.290 140 H C 0.373 175.360 175.328 -0.568 0.000 1.050 140 H CA 1.200 56.884 56.048 -0.608 0.000 1.309 140 H CB -0.114 29.118 29.762 -0.883 0.000 1.392 140 H HN 0.238 nan 8.280 nan 0.000 0.554 141 Y N 0.154 120.406 120.300 -0.080 0.000 2.507 141 Y HA 0.190 4.740 4.550 -0.001 0.000 0.254 141 Y C 0.354 176.244 175.900 -0.016 0.000 1.171 141 Y CA -0.369 57.722 58.100 -0.015 0.000 1.238 141 Y CB 0.551 39.039 38.460 0.048 0.000 1.148 141 Y HN -0.126 nan 8.280 nan 0.000 0.525 142 K N 0.115 120.543 120.400 0.047 0.000 2.205 142 K HA 0.235 4.555 4.320 -0.001 0.000 0.279 142 K C 0.803 177.391 176.600 -0.020 0.000 1.027 142 K CA -0.023 56.276 56.287 0.020 0.000 0.932 142 K CB 1.869 34.368 32.500 -0.003 0.000 1.032 142 K HN 0.026 nan 8.250 nan 0.000 0.466 143 S N 0.805 116.502 115.700 -0.005 0.000 2.406 143 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 143 S C 1.198 175.780 174.600 -0.031 0.000 1.020 143 S CA 0.982 59.170 58.200 -0.019 0.000 0.965 143 S CB 0.064 63.261 63.200 -0.006 0.000 0.798 143 S HN 0.714 nan 8.310 nan 0.000 0.488 144 S N 2.302 117.987 115.700 -0.025 0.000 2.704 144 S HA 0.233 4.703 4.470 -0.001 0.000 0.241 144 S C -0.144 174.432 174.600 -0.040 0.000 1.264 144 S CA -0.881 57.302 58.200 -0.030 0.000 1.236 144 S CB -0.679 62.509 63.200 -0.019 0.000 0.928 144 S HN 0.462 nan 8.310 nan 0.000 0.492 145 K N 1.677 122.040 120.400 -0.061 0.000 2.297 145 K HA 0.299 4.618 4.320 -0.001 0.000 0.286 145 K C 0.001 176.561 176.600 -0.067 0.000 1.053 145 K CA -0.805 55.432 56.287 -0.083 0.000 0.940 145 K CB 0.710 33.123 32.500 -0.145 0.000 1.019 145 K HN 0.415 nan 8.250 nan 0.000 0.475 146 K N 1.707 122.081 120.400 -0.044 0.000 2.237 146 K HA 0.302 4.621 4.320 -0.001 0.000 0.270 146 K C -0.284 176.319 176.600 0.004 0.000 1.015 146 K CA -0.679 55.602 56.287 -0.010 0.000 0.949 146 K CB 0.911 33.427 32.500 0.027 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.701 126.540 122.820 0.031 0.000 2.488 147 A HA 0.216 4.535 4.320 -0.001 0.000 0.249 147 A C -1.791 175.870 177.584 0.128 0.000 1.083 147 A CA -1.230 50.834 52.037 0.045 0.000 0.768 147 A CB -0.648 18.378 19.000 0.043 0.000 1.017 147 A HN 0.702 nan 8.150 nan 0.000 0.496 148 P HA 0.398 nan 4.420 nan 0.000 0.271 148 P C -0.923 176.441 177.300 0.106 0.000 1.216 148 P CA 0.244 63.359 63.100 0.025 0.000 0.771 148 P CB 0.328 31.986 31.700 -0.070 0.000 0.864 149 F N 0.095 120.005 119.950 -0.067 0.000 2.577 149 F HA 0.656 5.183 4.527 -0.000 0.000 0.318 149 F C -0.533 175.197 175.800 -0.118 0.000 1.065 149 F CA -1.413 56.527 58.000 -0.100 0.000 0.929 149 F CB 1.586 40.481 39.000 -0.175 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.929 122.320 120.400 -0.013 0.000 2.183 150 K HA 0.381 4.700 4.320 -0.001 0.000 0.274 150 K C -0.896 175.688 176.600 -0.027 0.000 1.009 150 K CA -0.505 55.721 56.287 -0.101 0.000 0.888 150 K CB 1.804 34.271 32.500 -0.054 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.167 117.650 114.554 -0.118 0.000 2.743 151 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 151 T C -0.010 174.619 174.700 -0.118 0.000 0.972 151 T CA -0.735 61.329 62.100 -0.061 0.000 0.967 151 T CB 0.235 69.065 68.868 -0.063 0.000 0.926 151 T HN 0.243 nan 8.240 nan 0.000 0.459 152 N N 4.114 122.767 118.700 -0.079 0.000 2.401 152 N HA 0.209 4.949 4.740 -0.001 0.000 0.255 152 N C -0.667 174.776 175.510 -0.111 0.000 1.110 152 N CA -0.176 52.817 53.050 -0.094 0.000 0.949 152 N CB 0.878 39.331 38.487 -0.055 0.000 1.110 152 N HN 0.528 nan 8.380 nan 0.000 0.490 153 L N 2.804 123.920 121.223 -0.179 0.000 2.259 153 L HA 0.263 4.603 4.340 -0.001 0.000 0.288 153 L C 0.434 177.288 176.870 -0.026 0.000 1.051 153 L CA -0.442 54.310 54.840 -0.147 0.000 0.824 153 L CB 0.500 42.341 42.059 -0.362 0.000 1.206 153 L HN 0.244 nan 8.230 nan 0.000 0.429 154 N N 5.974 124.702 118.700 0.047 0.000 2.482 154 N HA 0.257 4.997 4.740 -0.001 0.000 0.242 154 N C -0.586 175.072 175.510 0.247 0.000 1.100 154 N CA -0.277 52.867 53.050 0.156 0.000 0.946 154 N CB 1.067 39.668 38.487 0.190 0.000 1.227 154 N HN 0.436 nan 8.380 nan 0.000 0.508 155 L N 3.313 124.660 121.223 0.208 0.000 2.367 155 L HA 0.356 4.696 4.340 -0.001 0.000 0.275 155 L C 0.417 177.404 176.870 0.196 0.000 1.129 155 L CA -0.008 54.959 54.840 0.211 0.000 0.839 155 L CB 0.459 42.637 42.059 0.198 0.000 1.133 155 L HN 0.285 nan 8.230 nan 0.000 0.453 156 I N 2.874 123.559 120.570 0.193 0.000 2.382 156 I HA 0.292 4.462 4.170 -0.001 0.000 0.286 156 I C -0.076 176.117 176.117 0.125 0.000 1.002 156 I CA 0.083 61.470 61.300 0.145 0.000 1.135 156 I CB 1.804 39.887 38.000 0.140 0.000 1.288 156 I HN 0.538 nan 8.210 nan 0.000 0.448 157 S N 3.899 119.656 115.700 0.095 0.000 2.547 157 S HA 0.294 4.764 4.470 -0.001 0.000 0.281 157 S C 0.451 175.084 174.600 0.056 0.000 1.118 157 S CA -0.535 57.715 58.200 0.084 0.000 0.947 157 S CB 1.949 65.204 63.200 0.091 0.000 1.053 157 S HN 0.745 nan 8.310 nan 0.000 0.482 158 E N 1.716 121.944 120.200 0.047 0.000 2.216 158 E HA 0.048 4.398 4.350 -0.001 0.000 0.192 158 E C 0.023 176.644 176.600 0.034 0.000 0.988 158 E CA 0.642 57.062 56.400 0.033 0.000 0.834 158 E CB 0.274 29.990 29.700 0.028 0.000 0.772 158 E HN 0.592 nan 8.360 nan 0.000 0.479 159 S N 0.533 116.257 115.700 0.040 0.000 2.440 159 S HA 0.370 4.840 4.470 -0.001 0.000 0.142 159 S C -0.874 173.751 174.600 0.043 0.000 1.578 159 S CA -0.916 57.306 58.200 0.036 0.000 1.260 159 S CB 0.745 63.962 63.200 0.029 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.387 123.639 121.223 0.048 0.000 2.513 160 L HA 0.604 4.944 4.340 -0.001 0.000 0.261 160 L C -1.224 175.678 176.870 0.053 0.000 0.945 160 L CA -0.592 54.281 54.840 0.054 0.000 0.848 160 L CB 2.011 44.108 42.059 0.063 0.000 1.334 160 L HN 0.537 nan 8.230 nan 0.000 0.407 161 I N 1.739 122.341 120.570 0.053 0.000 4.399 161 I HA 0.203 4.373 4.170 -0.001 0.000 0.301 161 I C 0.332 176.476 176.117 0.044 0.000 1.198 161 I CA -0.012 61.316 61.300 0.047 0.000 1.315 161 I CB 0.371 38.396 38.000 0.041 0.000 1.452 161 I HN 0.537 nan 8.210 nan 0.000 0.457 162 E N 1.453 121.688 120.200 0.058 0.000 2.299 162 E HA 0.168 4.518 4.350 -0.001 0.000 0.272 162 E C 0.316 176.944 176.600 0.046 0.000 1.043 162 E CA 0.300 56.734 56.400 0.057 0.000 0.895 162 E CB 0.762 30.533 29.700 0.118 0.000 1.011 162 E HN 0.141 nan 8.360 nan 0.000 0.432 163 L N 4.358 125.566 121.223 -0.024 0.000 2.858 163 L HA 0.213 4.553 4.340 -0.001 0.000 0.251 163 L C 0.560 177.291 176.870 -0.232 0.000 1.149 163 L CA 0.255 55.017 54.840 -0.129 0.000 0.955 163 L CB 0.466 42.430 42.059 -0.158 0.000 1.289 163 L HN 0.563 nan 8.230 nan 0.000 0.542 164 D N -0.432 119.871 120.400 -0.161 0.000 2.218 164 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 164 D C 1.771 177.907 176.300 -0.273 0.000 0.976 164 D CA 1.384 55.259 54.000 -0.209 0.000 0.853 164 D CB 0.022 40.649 40.800 -0.288 0.000 0.939 164 D HN 0.311 nan 8.370 nan 0.000 0.481 165 F N 0.572 120.443 119.950 -0.131 0.000 2.293 165 F HA 0.020 4.547 4.527 -0.001 0.000 0.300 165 F C 2.304 177.980 175.800 -0.207 0.000 1.086 165 F CA 0.386 58.308 58.000 -0.129 0.000 1.375 165 F CB -0.288 38.651 39.000 -0.101 0.000 1.045 165 F HN -0.048 nan 8.300 nan 0.000 0.516 166 I N -1.111 119.343 120.570 -0.192 0.000 2.277 166 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 166 I C 2.365 178.264 176.117 -0.364 0.000 1.094 166 I CA 0.891 61.926 61.300 -0.442 0.000 1.393 166 I CB -0.570 36.928 38.000 -0.836 0.000 1.078 166 I HN 0.093 nan 8.210 nan 0.000 0.417 167 H N 0.546 119.469 119.070 -0.246 0.000 2.456 167 H HA -0.177 4.378 4.556 -0.001 0.000 0.296 167 H C 2.012 177.261 175.328 -0.131 0.000 1.079 167 H CA 1.343 57.285 56.048 -0.177 0.000 1.322 167 H CB -0.246 29.434 29.762 -0.137 0.000 1.388 167 H HN 0.463 nan 8.280 nan 0.000 0.538 168 E N 0.166 120.358 120.200 -0.014 0.000 2.072 168 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 168 E C 2.465 179.053 176.600 -0.021 0.000 0.985 168 E CA 0.813 57.199 56.400 -0.024 0.000 0.801 168 E CB -0.117 29.564 29.700 -0.033 0.000 0.750 168 E HN 0.463 nan 8.360 nan 0.000 0.452 169 G N 1.018 109.792 108.800 -0.043 0.000 2.408 169 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 169 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 169 G C 1.562 176.430 174.900 -0.054 0.000 1.150 169 G CA 0.663 45.734 45.100 -0.048 0.000 0.776 169 G HN 0.222 nan 8.290 nan 0.000 0.542 170 I N 1.868 122.396 120.570 -0.070 0.000 2.179 170 I HA -0.224 3.946 4.170 -0.001 0.000 0.242 170 I C 3.172 179.277 176.117 -0.019 0.000 1.088 170 I CA 1.622 62.897 61.300 -0.042 0.000 1.357 170 I CB -0.194 37.801 38.000 -0.008 0.000 1.051 170 I HN 0.327 nan 8.210 nan 0.000 0.409 171 S N 0.821 116.512 115.700 -0.015 0.000 2.402 171 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 171 S C 1.961 176.554 174.600 -0.011 0.000 1.021 171 S CA 0.791 58.984 58.200 -0.012 0.000 0.974 171 S CB -0.729 62.461 63.200 -0.015 0.000 0.800 171 S HN 0.402 nan 8.310 nan 0.000 0.484 172 I N 2.227 122.789 120.570 -0.014 0.000 2.202 172 I HA -0.024 4.145 4.170 -0.001 0.000 0.242 172 I C 2.940 179.046 176.117 -0.018 0.000 1.091 172 I CA 1.134 62.426 61.300 -0.014 0.000 1.368 172 I CB -1.015 36.981 38.000 -0.007 0.000 1.058 172 I HN 0.471 nan 8.210 nan 0.000 0.410 173 G N -0.071 108.720 108.800 -0.015 0.000 2.440 173 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 173 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 173 G C 1.579 176.468 174.900 -0.019 0.000 1.154 173 G CA 0.432 45.523 45.100 -0.015 0.000 0.767 173 G HN 0.400 nan 8.290 nan 0.000 0.552 174 Q N 0.248 120.041 119.800 -0.010 0.000 2.224 174 Q HA -0.019 4.320 4.340 -0.001 0.000 0.203 174 Q C 2.919 178.911 176.000 -0.012 0.000 0.970 174 Q CA 1.144 56.946 55.803 -0.002 0.000 0.865 174 Q CB 0.004 28.746 28.738 0.006 0.000 0.922 174 Q HN 0.456 nan 8.270 nan 0.000 0.445 175 S N 0.681 116.372 115.700 -0.014 0.000 2.387 175 S HA -0.062 4.408 4.470 -0.001 0.000 0.226 175 S C 1.892 176.467 174.600 -0.041 0.000 1.026 175 S CA 0.728 58.919 58.200 -0.014 0.000 0.972 175 S CB -0.059 63.138 63.200 -0.006 0.000 0.814 175 S HN 0.294 nan 8.310 nan 0.000 0.477 176 I N 2.209 122.743 120.570 -0.061 0.000 2.252 176 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 176 I C 1.916 177.934 176.117 -0.165 0.000 1.102 176 I CA 0.883 62.124 61.300 -0.099 0.000 1.385 176 I CB -0.408 37.536 38.000 -0.094 0.000 1.064 176 I HN 0.205 nan 8.210 nan 0.000 0.414 177 N N 0.717 119.317 118.700 -0.168 0.000 2.244 177 N HA -0.148 4.592 4.740 -0.001 0.000 0.183 177 N C 1.742 177.176 175.510 -0.127 0.000 1.016 177 N CA 0.941 53.844 53.050 -0.246 0.000 0.866 177 N CB -0.381 38.090 38.487 -0.026 0.000 0.980 177 N HN 0.224 nan 8.380 nan 0.000 0.430 178 L N 0.901 122.071 121.223 -0.088 0.000 2.046 178 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 178 L C 2.023 178.855 176.870 -0.063 0.000 1.077 178 L CA 1.504 56.268 54.840 -0.128 0.000 0.747 178 L CB -0.827 41.151 42.059 -0.135 0.000 0.896 178 L HN 0.120 nan 8.230 nan 0.000 0.432 179 A N -0.419 122.411 122.820 0.016 0.000 1.902 179 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 179 A C 2.423 180.029 177.584 0.037 0.000 1.181 179 A CA 1.795 53.895 52.037 0.105 0.000 0.623 179 A CB -0.563 18.454 19.000 0.027 0.000 0.818 179 A HN 0.498 nan 8.150 nan 0.000 0.443 180 R N -0.436 119.994 120.500 -0.115 0.000 2.081 180 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 180 R C 1.661 177.930 176.300 -0.052 0.000 1.131 180 R CA 1.507 57.498 56.100 -0.182 0.000 0.960 180 R CB -0.373 29.570 30.300 -0.596 0.000 0.856 180 R HN 0.469 nan 8.270 nan 0.000 0.436 181 D N -0.056 120.341 120.400 -0.006 0.000 2.117 181 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 181 D C 1.657 177.901 176.300 -0.095 0.000 0.987 181 D CA 1.226 55.241 54.000 0.026 0.000 0.829 181 D CB -0.181 40.586 40.800 -0.056 0.000 0.961 181 D HN 0.074 nan 8.370 nan 0.000 0.460 182 F N 1.205 121.159 119.950 0.008 0.000 2.171 182 F HA -0.105 4.421 4.527 -0.001 0.000 0.300 182 F C 2.716 178.444 175.800 -0.120 0.000 1.090 182 F CA 0.744 58.724 58.000 -0.034 0.000 1.293 182 F CB -0.639 38.378 39.000 0.029 0.000 1.013 182 F HN -0.128 nan 8.300 nan 0.000 0.486 183 S N -0.249 115.515 115.700 0.108 0.000 2.371 183 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 183 S C 1.789 176.459 174.600 0.116 0.000 1.029 183 S CA 1.020 59.298 58.200 0.130 0.000 0.978 183 S CB -0.341 62.956 63.200 0.162 0.000 0.833 183 S HN 0.348 nan 8.310 nan 0.000 0.466 184 N N 0.713 119.356 118.700 -0.096 0.000 2.459 184 N HA 0.112 4.852 4.740 -0.001 0.000 0.181 184 N C 0.391 175.592 175.510 -0.515 0.000 1.046 184 N CA 0.235 53.045 53.050 -0.401 0.000 0.904 184 N CB -0.343 37.493 38.487 -1.085 0.000 0.964 184 N HN 0.334 nan 8.380 nan 0.000 0.444 185 M N 1.859 121.286 119.600 -0.288 0.000 2.260 185 M HA 0.074 4.554 4.480 -0.001 0.000 0.348 185 M C -2.268 173.963 176.300 -0.114 0.000 1.342 185 M CA -1.294 53.986 55.300 -0.034 0.000 1.040 185 M CB 0.562 33.209 32.600 0.077 0.000 1.810 185 M HN -0.142 nan 8.290 nan 0.000 0.453 186 P HA 0.097 nan 4.420 nan 0.000 0.268 186 P C -2.222 174.985 177.300 -0.155 0.000 1.205 186 P CA -0.956 62.021 63.100 -0.204 0.000 0.771 186 P CB 0.022 31.536 31.700 -0.311 0.000 0.858 187 P HA -0.162 nan 4.420 nan 0.000 0.223 187 P C 0.758 177.953 177.300 -0.176 0.000 1.151 187 P CA 1.395 64.409 63.100 -0.142 0.000 0.787 187 P CB -0.159 31.453 31.700 -0.148 0.000 0.788 188 N N -0.020 118.570 118.700 -0.185 0.000 2.494 188 N HA -0.036 4.703 4.740 -0.001 0.000 0.182 188 N C 1.306 176.738 175.510 -0.129 0.000 1.076 188 N CA 0.641 53.598 53.050 -0.155 0.000 0.908 188 N CB -0.929 37.481 38.487 -0.130 0.000 0.967 188 N HN 0.088 nan 8.380 nan 0.000 0.449 189 V N 0.216 120.069 119.914 -0.102 0.000 2.627 189 V HA 0.161 4.281 4.120 -0.001 0.000 0.239 189 V C 0.832 176.907 176.094 -0.032 0.000 1.077 189 V CA 0.100 62.380 62.300 -0.033 0.000 1.103 189 V CB -0.157 31.698 31.823 0.053 0.000 0.802 189 V HN 0.145 nan 8.190 nan 0.000 0.482 190 L N 2.837 124.040 121.223 -0.033 0.000 2.328 190 L HA 0.386 4.725 4.340 -0.001 0.000 0.280 190 L C 0.492 177.315 176.870 -0.078 0.000 1.111 190 L CA 0.342 55.175 54.840 -0.012 0.000 0.909 190 L CB 0.175 42.234 42.059 -0.000 0.000 1.277 190 L HN 0.469 nan 8.230 nan 0.000 0.433 191 T N 1.293 115.788 114.554 -0.097 0.000 2.912 191 T HA 0.491 4.840 4.350 -0.001 0.000 0.280 191 T C -1.825 172.886 174.700 0.018 0.000 0.989 191 T CA -1.857 60.165 62.100 -0.130 0.000 0.995 191 T CB 1.217 69.864 68.868 -0.369 0.000 1.077 191 T HN 0.234 nan 8.240 nan 0.000 0.531 192 P HA -0.167 nan 4.420 nan 0.000 0.216 192 P C 1.719 179.084 177.300 0.110 0.000 1.153 192 P CA 1.199 64.370 63.100 0.118 0.000 0.858 192 P CB 0.051 31.796 31.700 0.075 0.000 0.789 193 Q N -0.450 119.389 119.800 0.066 0.000 2.020 193 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 193 Q C 2.009 178.048 176.000 0.064 0.000 0.982 193 Q CA 2.771 58.606 55.803 0.054 0.000 0.838 193 Q CB -0.675 28.094 28.738 0.052 0.000 0.899 193 Q HN 0.284 nan 8.270 nan 0.000 0.423 194 T N -1.288 113.309 114.554 0.071 0.000 2.867 194 T HA -0.134 4.215 4.350 -0.001 0.000 0.268 194 T C 1.609 176.419 174.700 0.185 0.000 1.057 194 T CA 0.880 63.040 62.100 0.100 0.000 1.136 194 T CB -0.496 68.417 68.868 0.075 0.000 0.874 194 T HN 0.302 nan 8.240 nan 0.000 0.466 195 F N 3.000 122.949 119.950 -0.002 0.000 2.102 195 F HA 0.227 4.754 4.527 -0.001 0.000 0.298 195 F C 2.627 178.383 175.800 -0.074 0.000 1.105 195 F CA 0.374 58.345 58.000 -0.049 0.000 1.239 195 F CB -1.170 37.771 39.000 -0.098 0.000 0.991 195 F HN 0.284 nan 8.300 nan 0.000 0.474 196 A N 0.079 122.833 122.820 -0.111 0.000 1.877 196 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 196 A C 2.162 179.694 177.584 -0.086 0.000 1.186 196 A CA 1.844 53.769 52.037 -0.187 0.000 0.620 196 A CB -0.953 17.992 19.000 -0.090 0.000 0.822 196 A HN 0.528 nan 8.150 nan 0.000 0.443 197 E N -0.305 119.895 120.200 -0.001 0.000 2.110 197 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 197 E C 1.474 178.113 176.600 0.065 0.000 0.988 197 E CA 1.230 57.652 56.400 0.037 0.000 0.804 197 E CB -0.193 29.539 29.700 0.054 0.000 0.745 197 E HN 0.535 nan 8.360 nan 0.000 0.458 198 D N 0.390 120.854 120.400 0.105 0.000 2.144 198 D HA -0.102 4.538 4.640 -0.001 0.000 0.200 198 D C 1.866 178.269 176.300 0.172 0.000 0.978 198 D CA 0.767 54.885 54.000 0.197 0.000 0.833 198 D CB -0.070 40.983 40.800 0.423 0.000 0.961 198 D HN 0.176 nan 8.370 nan 0.000 0.470 199 I N 0.053 120.634 120.570 0.018 0.000 2.252 199 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 199 I C 2.317 178.531 176.117 0.162 0.000 1.102 199 I CA 0.474 61.788 61.300 0.023 0.000 1.385 199 I CB -0.123 37.765 38.000 -0.187 0.000 1.064 199 I HN -0.108 nan 8.210 nan 0.000 0.414 200 V N 1.309 121.282 119.914 0.098 0.000 2.255 200 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 200 V C 2.172 178.337 176.094 0.118 0.000 1.051 200 V CA 2.071 64.439 62.300 0.114 0.000 1.018 200 V CB -0.824 31.037 31.823 0.062 0.000 0.641 200 V HN 0.463 nan 8.190 nan 0.000 0.445 201 N N -0.581 118.175 118.700 0.094 0.000 2.223 201 N HA -0.179 4.560 4.740 -0.001 0.000 0.185 201 N C 1.809 177.351 175.510 0.053 0.000 1.016 201 N CA 1.697 54.791 53.050 0.072 0.000 0.863 201 N CB -0.483 38.046 38.487 0.069 0.000 0.983 201 N HN 0.731 nan 8.380 nan 0.000 0.429 202 H N -0.490 118.547 119.070 -0.055 0.000 2.357 202 H HA 0.026 4.581 4.556 -0.001 0.000 0.301 202 H C 0.800 175.973 175.328 -0.257 0.000 1.082 202 H CA 1.488 57.411 56.048 -0.207 0.000 1.342 202 H CB -0.156 29.398 29.762 -0.347 0.000 1.389 202 H HN 0.061 nan 8.280 nan 0.000 0.511 203 F N 0.435 120.394 119.950 0.016 0.000 2.692 203 F HA 0.232 4.759 4.527 -0.000 0.000 0.303 203 F C 2.067 177.846 175.800 -0.034 0.000 1.114 203 F CA 0.016 57.992 58.000 -0.040 0.000 1.361 203 F CB -0.042 38.984 39.000 0.043 0.000 1.063 203 F HN 0.107 nan 8.300 nan 0.000 0.550 204 K N 0.564 121.022 120.400 0.095 0.000 2.032 204 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 204 K C 0.975 177.604 176.600 0.048 0.000 1.048 204 K CA 1.482 57.810 56.287 0.068 0.000 0.927 204 K CB 0.007 32.529 32.500 0.037 0.000 0.712 204 K HN 0.107 nan 8.250 nan 0.000 0.441 205 N N 0.943 119.654 118.700 0.019 0.000 2.320 205 N HA 0.005 4.745 4.740 -0.001 0.000 0.237 205 N C -0.420 175.104 175.510 0.024 0.000 1.129 205 N CA 0.254 53.311 53.050 0.013 0.000 0.854 205 N CB 0.975 39.457 38.487 -0.009 0.000 1.083 205 N HN 0.352 nan 8.380 nan 0.000 0.504 206 T N -3.550 111.041 114.554 0.062 0.000 2.919 206 T HA 0.322 4.672 4.350 -0.001 0.000 0.282 206 T C 1.072 175.824 174.700 0.087 0.000 1.020 206 T CA -0.645 61.506 62.100 0.085 0.000 0.994 206 T CB 2.161 71.126 68.868 0.162 0.000 1.180 206 T HN -0.196 nan 8.240 nan 0.000 0.566 207 K N -0.366 120.094 120.400 0.100 0.000 2.439 207 K HA 0.161 4.480 4.320 -0.001 0.000 0.197 207 K C 0.104 176.760 176.600 0.094 0.000 1.041 207 K CA 0.148 56.493 56.287 0.098 0.000 0.970 207 K CB -0.149 32.439 32.500 0.146 0.000 0.773 207 K HN 0.452 nan 8.250 nan 0.000 0.479 208 V N 3.498 123.452 119.914 0.068 0.000 2.432 208 V HA 0.081 4.201 4.120 -0.001 0.000 0.271 208 V C 0.001 176.053 176.094 -0.071 0.000 1.046 208 V CA -0.351 61.902 62.300 -0.079 0.000 0.945 208 V CB 1.152 32.680 31.823 -0.492 0.000 0.992 208 V HN 0.085 nan 8.190 nan 0.000 0.471 209 K N 4.007 124.367 120.400 -0.067 0.000 2.172 209 K HA 0.634 4.954 4.320 -0.001 0.000 0.276 209 K C -0.812 175.759 176.600 -0.049 0.000 1.013 209 K CA -0.478 55.792 56.287 -0.028 0.000 0.913 209 K CB 2.157 34.652 32.500 -0.007 0.000 1.055 209 K HN 0.411 nan 8.250 nan 0.000 0.461 210 V N 1.948 121.863 119.914 0.002 0.000 2.531 210 V HA 0.177 4.297 4.120 -0.001 0.000 0.301 210 V C -0.752 175.356 176.094 0.023 0.000 1.034 210 V CA -0.924 61.381 62.300 0.009 0.000 0.865 210 V CB 1.885 33.746 31.823 0.063 0.000 0.995 210 V HN 0.726 nan 8.190 nan 0.000 0.424 211 D N 3.220 123.633 120.400 0.020 0.000 2.375 211 D HA 0.630 5.269 4.640 -0.001 0.000 0.247 211 D C -1.090 175.211 176.300 0.002 0.000 1.061 211 D CA -0.242 53.776 54.000 0.029 0.000 0.834 211 D CB 2.102 42.942 40.800 0.066 0.000 1.247 211 D HN 0.302 nan 8.370 nan 0.000 0.489 212 V N 4.278 124.187 119.914 -0.009 0.000 2.417 212 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 212 V C -0.067 175.999 176.094 -0.046 0.000 1.024 212 V CA -0.846 61.431 62.300 -0.037 0.000 0.861 212 V CB 1.547 33.352 31.823 -0.029 0.000 0.985 212 V HN 0.492 nan 8.190 nan 0.000 0.436 213 K N 4.065 124.407 120.400 -0.096 0.000 2.292 213 K HA 0.328 4.647 4.320 -0.001 0.000 0.270 213 K C -0.187 176.353 176.600 -0.099 0.000 1.062 213 K CA -0.618 55.594 56.287 -0.125 0.000 0.916 213 K CB 0.559 32.900 32.500 -0.264 0.000 1.166 213 K HN 0.903 nan 8.250 nan 0.000 0.458 214 D N 2.087 122.463 120.400 -0.040 0.000 2.398 214 D HA -0.134 4.505 4.640 -0.001 0.000 0.247 214 D C 1.035 177.364 176.300 0.047 0.000 1.227 214 D CA -0.149 53.860 54.000 0.015 0.000 0.980 214 D CB 0.286 41.108 40.800 0.038 0.000 1.106 214 D HN 0.427 nan 8.370 nan 0.000 0.493 215 Y N -0.013 120.264 120.300 -0.038 0.000 2.114 215 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 215 Y C 1.909 177.800 175.900 -0.015 0.000 1.165 215 Y CA 2.542 60.625 58.100 -0.030 0.000 1.148 215 Y CB -0.581 37.873 38.460 -0.010 0.000 0.972 215 Y HN 0.587 nan 8.280 nan 0.000 0.504 216 D N -1.374 118.967 120.400 -0.098 0.000 2.144 216 D HA -0.143 4.497 4.640 -0.001 0.000 0.200 216 D C 1.902 178.129 176.300 -0.121 0.000 0.978 216 D CA 1.954 55.850 54.000 -0.173 0.000 0.833 216 D CB -0.144 40.619 40.800 -0.062 0.000 0.961 216 D HN 0.415 nan 8.370 nan 0.000 0.470 217 T N 0.419 114.933 114.554 -0.066 0.000 2.708 217 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 217 T C 2.141 176.824 174.700 -0.028 0.000 1.037 217 T CA 0.944 63.023 62.100 -0.035 0.000 1.146 217 T CB -0.418 68.431 68.868 -0.032 0.000 0.865 217 T HN 0.156 nan 8.240 nan 0.000 0.435 218 L N 1.382 122.547 121.223 -0.095 0.000 1.997 218 L HA -0.179 4.161 4.340 -0.001 0.000 0.216 218 L C 2.935 179.853 176.870 0.080 0.000 1.074 218 L CA 1.811 56.608 54.840 -0.073 0.000 0.763 218 L CB -1.099 40.884 42.059 -0.126 0.000 0.890 218 L HN 0.289 nan 8.230 nan 0.000 0.434 219 V N -2.648 117.208 119.914 -0.096 0.000 2.427 219 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 219 V C 2.548 178.634 176.094 -0.014 0.000 1.051 219 V CA 1.865 64.113 62.300 -0.086 0.000 1.048 219 V CB -0.739 30.932 31.823 -0.253 0.000 0.666 219 V HN 0.563 nan 8.190 nan 0.000 0.456 220 S N 0.160 115.850 115.700 -0.018 0.000 2.406 220 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 220 S C 1.774 176.405 174.600 0.052 0.000 1.020 220 S CA 1.311 59.517 58.200 0.010 0.000 0.965 220 S CB -0.601 62.598 63.200 -0.001 0.000 0.798 220 S HN 0.764 nan 8.310 nan 0.000 0.488 221 E N 0.980 121.247 120.200 0.112 0.000 2.502 221 E HA 0.242 4.591 4.350 -0.001 0.000 0.194 221 E C 0.947 177.602 176.600 0.091 0.000 1.062 221 E CA 0.183 56.675 56.400 0.154 0.000 0.867 221 E CB -0.112 29.762 29.700 0.290 0.000 0.888 221 E HN 0.734 nan 8.360 nan 0.000 0.510 222 G N 1.333 110.185 108.800 0.087 0.000 2.142 222 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.225 222 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.225 222 G C -0.042 174.822 174.900 -0.059 0.000 1.015 222 G CA -0.477 44.624 45.100 0.001 0.000 0.716 222 G HN 0.225 nan 8.290 nan 0.000 0.508 223 F N 2.137 122.081 119.950 -0.009 0.000 2.651 223 F HA 0.397 4.924 4.527 -0.001 0.000 0.369 223 F C 2.023 177.809 175.800 -0.024 0.000 1.187 223 F CA 0.587 58.579 58.000 -0.013 0.000 1.335 223 F CB 0.187 39.168 39.000 -0.032 0.000 1.707 223 F HN 0.158 nan 8.300 nan 0.000 0.637 224 G N 0.671 109.513 108.800 0.070 0.000 2.440 224 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 224 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 224 G C 1.651 176.532 174.900 -0.031 0.000 1.154 224 G CA 0.570 45.698 45.100 0.046 0.000 0.767 224 G HN 0.484 nan 8.290 nan 0.000 0.552 225 L N -0.507 120.712 121.223 -0.007 0.000 2.072 225 L HA 0.061 4.400 4.340 -0.001 0.000 0.205 225 L C 2.656 179.491 176.870 -0.058 0.000 1.079 225 L CA 0.338 55.145 54.840 -0.056 0.000 0.752 225 L CB -0.458 41.602 42.059 0.002 0.000 0.906 225 L HN 0.211 nan 8.230 nan 0.000 0.436 226 L N 0.114 121.361 121.223 0.039 0.000 2.083 226 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 226 L C 2.585 179.478 176.870 0.037 0.000 1.083 226 L CA 1.720 56.593 54.840 0.054 0.000 0.752 226 L CB -0.738 41.388 42.059 0.112 0.000 0.899 226 L HN 0.297 nan 8.230 nan 0.000 0.433 227 Q N -0.666 119.164 119.800 0.050 0.000 2.050 227 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 227 Q C 2.121 178.097 176.000 -0.039 0.000 0.980 227 Q CA 1.950 57.805 55.803 0.087 0.000 0.840 227 Q CB -0.220 28.555 28.738 0.062 0.000 0.898 227 Q HN 0.621 nan 8.270 nan 0.000 0.424 228 A N 0.142 122.795 122.820 -0.280 0.000 1.908 228 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 228 A C 2.210 179.633 177.584 -0.268 0.000 1.181 228 A CA 1.709 53.401 52.037 -0.575 0.000 0.627 228 A CB -0.746 17.377 19.000 -1.462 0.000 0.818 228 A HN 0.323 nan 8.150 nan 0.000 0.445 229 V N -0.655 119.161 119.914 -0.164 0.000 2.379 229 V HA -0.093 4.027 4.120 -0.001 0.000 0.245 229 V C 2.543 178.617 176.094 -0.033 0.000 1.044 229 V CA 1.919 64.177 62.300 -0.069 0.000 1.036 229 V CB -0.954 30.846 31.823 -0.038 0.000 0.664 229 V HN 0.623 nan 8.190 nan 0.000 0.453 230 G N 0.253 109.037 108.800 -0.026 0.000 2.986 230 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.213 230 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.213 230 G C 1.386 176.243 174.900 -0.073 0.000 1.156 230 G CA 0.408 45.488 45.100 -0.032 0.000 0.763 230 G HN 0.638 nan 8.290 nan 0.000 0.547 231 K N 0.152 120.532 120.400 -0.035 0.000 2.283 231 K HA 0.102 4.422 4.320 -0.001 0.000 0.202 231 K C 2.114 178.692 176.600 -0.037 0.000 1.048 231 K CA 1.052 57.320 56.287 -0.032 0.000 0.948 231 K CB -0.200 32.350 32.500 0.083 0.000 0.742 231 K HN 0.064 nan 8.250 nan 0.000 0.458 232 G N 0.899 109.689 108.800 -0.016 0.000 2.744 232 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.211 232 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.211 232 G C 0.236 175.110 174.900 -0.045 0.000 1.143 232 G CA -0.016 45.080 45.100 -0.006 0.000 0.788 232 G HN 0.343 nan 8.290 nan 0.000 0.534 233 S N -0.963 114.693 115.700 -0.073 0.000 2.651 233 S HA 0.365 4.835 4.470 -0.001 0.000 0.291 233 S C 1.300 175.796 174.600 -0.173 0.000 1.141 233 S CA -0.573 57.571 58.200 -0.095 0.000 1.027 233 S CB 1.854 65.030 63.200 -0.041 0.000 1.043 233 S HN 0.198 nan 8.310 nan 0.000 0.530 234 K N 1.178 121.417 120.400 -0.267 0.000 2.097 234 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 234 K C 0.045 176.395 176.600 -0.417 0.000 1.050 234 K CA 1.028 57.085 56.287 -0.382 0.000 0.938 234 K CB -0.170 32.017 32.500 -0.523 0.000 0.718 234 K HN 0.687 nan 8.250 nan 0.000 0.442 235 H N 2.093 121.109 119.070 -0.090 0.000 2.872 235 H HA 0.131 4.686 4.556 -0.001 0.000 0.273 235 H C -0.283 174.964 175.328 -0.135 0.000 1.205 235 H CA -0.325 55.670 56.048 -0.088 0.000 1.342 235 H CB 0.470 30.201 29.762 -0.051 0.000 1.469 235 H HN -0.023 nan 8.280 nan 0.000 0.487 236 K N 3.872 124.187 120.400 -0.143 0.000 2.276 236 K HA 0.152 4.472 4.320 -0.001 0.000 0.259 236 K C -2.098 174.412 176.600 -0.150 0.000 1.001 236 K CA -1.715 54.364 56.287 -0.346 0.000 0.927 236 K CB 0.316 32.354 32.500 -0.771 0.000 0.969 236 K HN 0.407 nan 8.250 nan 0.000 0.490 237 P HA 0.114 nan 4.420 nan 0.000 0.271 237 P C -0.353 176.967 177.300 0.034 0.000 1.233 237 P CA -0.024 63.080 63.100 0.006 0.000 0.789 237 P CB 0.677 32.404 31.700 0.045 0.000 0.951 238 R N 0.359 120.862 120.500 0.005 0.000 2.771 238 R HA 0.581 4.920 4.340 -0.001 0.000 0.274 238 R C -0.975 175.265 176.300 -0.101 0.000 0.987 238 R CA -1.094 54.984 56.100 -0.037 0.000 0.908 238 R CB 1.534 31.823 30.300 -0.018 0.000 1.213 238 R HN 0.423 nan 8.270 nan 0.000 0.468 239 L N 1.588 122.695 121.223 -0.192 0.000 2.325 239 L HA 0.477 4.817 4.340 -0.001 0.000 0.281 239 L C -1.118 175.646 176.870 -0.176 0.000 1.004 239 L CA -0.612 54.080 54.840 -0.246 0.000 0.823 239 L CB 1.904 43.644 42.059 -0.531 0.000 1.236 239 L HN 0.307 nan 8.230 nan 0.000 0.415 240 V N 3.663 123.506 119.914 -0.118 0.000 2.370 240 V HA 0.502 4.622 4.120 -0.001 0.000 0.283 240 V C -0.012 176.060 176.094 -0.036 0.000 1.023 240 V CA -0.467 61.775 62.300 -0.096 0.000 0.857 240 V CB 1.528 33.255 31.823 -0.159 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.627 121.183 114.554 0.003 0.000 2.771 241 T HA 0.684 5.034 4.350 -0.001 0.000 0.281 241 T C -0.270 174.421 174.700 -0.015 0.000 0.982 241 T CA -0.107 62.025 62.100 0.052 0.000 0.978 241 T CB 0.871 69.848 68.868 0.182 0.000 0.930 241 T HN 0.409 nan 8.240 nan 0.000 0.447 242 I N 3.703 124.236 120.570 -0.062 0.000 2.410 242 I HA 0.354 4.524 4.170 -0.001 0.000 0.286 242 I C 0.361 176.400 176.117 -0.130 0.000 1.009 242 I CA -0.765 60.462 61.300 -0.121 0.000 1.111 242 I CB 1.766 39.667 38.000 -0.165 0.000 1.262 242 I HN 0.635 nan 8.210 nan 0.000 0.443 243 T N 2.408 116.894 114.554 -0.114 0.000 2.823 243 T HA 0.544 4.894 4.350 -0.001 0.000 0.279 243 T C -0.999 173.687 174.700 -0.024 0.000 0.998 243 T CA -0.765 61.285 62.100 -0.083 0.000 0.994 243 T CB 1.627 70.455 68.868 -0.067 0.000 0.960 243 T HN 0.416 nan 8.240 nan 0.000 0.448 244 Y N 2.747 122.965 120.300 -0.136 0.000 2.329 244 Y HA 0.459 5.008 4.550 -0.001 0.000 0.328 244 Y C -1.131 174.726 175.900 -0.072 0.000 0.992 244 Y CA -1.288 56.744 58.100 -0.114 0.000 1.151 244 Y CB 1.469 39.854 38.460 -0.125 0.000 1.150 244 Y HN 0.702 nan 8.280 nan 0.000 0.450 245 N N 4.632 122.999 118.700 -0.555 0.000 2.801 245 N HA 0.191 4.931 4.740 -0.001 0.000 0.235 245 N C 0.669 175.755 175.510 -0.708 0.000 1.069 245 N CA 0.313 53.063 53.050 -0.500 0.000 0.946 245 N CB 1.646 39.987 38.487 -0.243 0.000 1.212 245 N HN 1.074 nan 8.380 nan 0.000 0.509 246 G N 0.842 109.093 108.800 -0.914 0.000 2.712 246 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.212 246 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.212 246 G C 1.253 176.007 174.900 -0.243 0.000 1.142 246 G CA 0.495 45.209 45.100 -0.643 0.000 0.789 246 G HN 0.466 nan 8.290 nan 0.000 0.535 247 K N -1.558 118.720 120.400 -0.202 0.000 2.494 247 K HA 0.334 4.653 4.320 -0.001 0.000 0.201 247 K C -0.435 176.105 176.600 -0.100 0.000 1.338 247 K CA -0.062 56.156 56.287 -0.115 0.000 0.935 247 K CB 0.745 33.196 32.500 -0.083 0.000 1.514 247 K HN 0.001 nan 8.250 nan 0.000 0.490 248 D N -0.344 119.993 120.400 -0.104 0.000 2.636 248 D HA 0.361 5.000 4.640 -0.001 0.000 0.275 248 D C -0.296 175.954 176.300 -0.083 0.000 1.130 248 D CA -0.637 53.316 54.000 -0.078 0.000 1.031 248 D CB 2.145 42.910 40.800 -0.057 0.000 1.451 248 D HN -0.010 nan 8.370 nan 0.000 0.505 249 K N -0.567 119.798 120.400 -0.059 0.000 2.399 249 K HA 0.235 4.555 4.320 -0.001 0.000 0.196 249 K C -0.503 176.078 176.600 -0.032 0.000 1.103 249 K CA 0.123 56.380 56.287 -0.049 0.000 0.986 249 K CB 0.927 33.403 32.500 -0.040 0.000 0.952 249 K HN 0.096 nan 8.250 nan 0.000 0.541 250 D N 1.646 122.028 120.400 -0.029 0.000 2.795 250 D HA 0.177 4.817 4.640 -0.001 0.000 0.335 250 D C -1.220 175.067 176.300 -0.021 0.000 1.262 250 D CA 0.107 54.094 54.000 -0.021 0.000 0.885 250 D CB 0.576 41.365 40.800 -0.019 0.000 1.047 250 D HN 0.073 nan 8.370 nan 0.000 0.500 251 E N 0.031 120.218 120.200 -0.021 0.000 2.356 251 E HA 0.593 4.942 4.350 -0.001 0.000 0.275 251 E C -0.970 175.624 176.600 -0.009 0.000 0.904 251 E CA -0.992 55.397 56.400 -0.018 0.000 0.757 251 E CB 2.487 32.171 29.700 -0.026 0.000 1.232 251 E HN 0.153 nan 8.360 nan 0.000 0.442 252 A N 4.773 127.592 122.820 -0.002 0.000 2.537 252 A HA 0.230 4.549 4.320 -0.001 0.000 0.260 252 A C -2.129 175.464 177.584 0.015 0.000 1.082 252 A CA -0.621 51.422 52.037 0.010 0.000 0.765 252 A CB -0.438 18.569 19.000 0.012 0.000 1.019 252 A HN 0.284 nan 8.150 nan 0.000 0.507 253 P HA 0.380 nan 4.420 nan 0.000 0.276 253 P C -0.541 176.785 177.300 0.043 0.000 1.261 253 P CA -0.388 62.721 63.100 0.015 0.000 0.800 253 P CB 0.753 32.444 31.700 -0.014 0.000 1.066 254 I N 0.454 121.066 120.570 0.071 0.000 2.315 254 I HA 0.323 4.493 4.170 -0.001 0.000 0.291 254 I C 0.639 176.805 176.117 0.081 0.000 1.006 254 I CA -0.721 60.654 61.300 0.125 0.000 1.265 254 I CB 1.075 39.217 38.000 0.236 0.000 1.387 254 I HN 0.303 nan 8.210 nan 0.000 0.475 255 A N 8.305 131.157 122.820 0.054 0.000 2.309 255 A HA 0.669 4.988 4.320 -0.001 0.000 0.290 255 A C -0.473 177.159 177.584 0.079 0.000 1.206 255 A CA -0.301 51.749 52.037 0.021 0.000 0.850 255 A CB 0.120 19.108 19.000 -0.019 0.000 1.118 255 A HN 0.714 nan 8.150 nan 0.000 0.523 256 L N 4.103 125.393 121.223 0.111 0.000 2.316 256 L HA 0.415 4.754 4.340 -0.001 0.000 0.280 256 L C -0.806 176.191 176.870 0.211 0.000 1.006 256 L CA -0.703 54.273 54.840 0.227 0.000 0.836 256 L CB 1.567 43.770 42.059 0.239 0.000 1.221 256 L HN 0.405 nan 8.230 nan 0.000 0.418 257 V N 1.968 122.031 119.914 0.248 0.000 2.427 257 V HA 0.733 4.853 4.120 -0.001 0.000 0.286 257 V C 0.539 176.822 176.094 0.315 0.000 1.034 257 V CA -0.430 62.006 62.300 0.227 0.000 0.893 257 V CB 1.641 33.569 31.823 0.175 0.000 0.982 257 V HN 0.831 nan 8.190 nan 0.000 0.452 258 G N 2.867 111.820 108.800 0.254 0.000 2.566 258 G HA2 0.508 4.468 3.960 -0.001 0.000 0.311 258 G HA3 0.508 4.468 3.960 -0.001 0.000 0.311 258 G C -0.893 174.133 174.900 0.210 0.000 1.322 258 G CA -0.744 44.513 45.100 0.262 0.000 0.969 258 G HN 0.640 nan 8.290 nan 0.000 0.490 259 K N 1.462 121.988 120.400 0.210 0.000 2.349 259 K HA 0.361 4.680 4.320 -0.001 0.000 0.289 259 K C 0.680 177.363 176.600 0.139 0.000 1.064 259 K CA -0.273 56.112 56.287 0.163 0.000 0.947 259 K CB 0.491 33.086 32.500 0.158 0.000 1.007 259 K HN 0.461 nan 8.250 nan 0.000 0.478 260 G N 6.219 115.098 108.800 0.131 0.000 4.486 260 G HA2 0.194 4.153 3.960 -0.001 0.000 0.306 260 G HA3 0.194 4.153 3.960 -0.001 0.000 0.306 260 G C -0.019 174.918 174.900 0.062 0.000 1.331 260 G CA -0.470 44.708 45.100 0.131 0.000 1.113 260 G HN 0.548 nan 8.290 nan 0.000 0.594 261 I N 3.115 123.704 120.570 0.032 0.000 2.389 261 I HA 0.029 4.199 4.170 -0.001 0.000 0.295 261 I C 1.993 178.092 176.117 -0.030 0.000 1.117 261 I CA 0.217 61.521 61.300 0.007 0.000 1.317 261 I CB -0.046 37.953 38.000 -0.002 0.000 1.431 261 I HN 0.272 nan 8.210 nan 0.000 0.521 262 T N 3.493 118.031 114.554 -0.027 0.000 2.867 262 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 262 T C 0.365 175.090 174.700 0.042 0.000 1.057 262 T CA 1.073 63.140 62.100 -0.056 0.000 1.136 262 T CB -0.065 68.768 68.868 -0.059 0.000 0.874 262 T HN 0.439 nan 8.240 nan 0.000 0.466 263 Y N 0.336 120.588 120.300 -0.080 0.000 2.482 263 Y HA 0.476 5.025 4.550 -0.001 0.000 0.334 263 Y C -2.143 173.726 175.900 -0.053 0.000 1.091 263 Y CA -1.826 56.227 58.100 -0.078 0.000 1.027 263 Y CB 2.049 40.461 38.460 -0.081 0.000 1.306 263 Y HN -0.010 nan 8.280 nan 0.000 0.446 264 D N 2.347 122.405 120.400 -0.569 0.000 2.453 264 D HA 0.238 4.878 4.640 -0.001 0.000 0.238 264 D C 0.265 176.320 176.300 -0.407 0.000 1.088 264 D CA 0.037 53.836 54.000 -0.335 0.000 0.854 264 D CB 1.378 42.037 40.800 -0.236 0.000 1.076 264 D HN 0.495 nan 8.370 nan 0.000 0.533 265 S N 2.117 117.747 115.700 -0.117 0.000 2.501 265 S HA 0.267 4.737 4.470 -0.001 0.000 0.220 265 S C 1.677 176.245 174.600 -0.054 0.000 0.997 265 S CA 0.586 58.775 58.200 -0.020 0.000 0.919 265 S CB 0.244 63.502 63.200 0.096 0.000 0.778 265 S HN 0.793 nan 8.310 nan 0.000 0.523 266 G N 0.475 109.236 108.800 -0.064 0.000 2.213 266 G HA2 0.186 4.146 3.960 -0.001 0.000 0.226 266 G HA3 0.186 4.146 3.960 -0.001 0.000 0.226 266 G C 1.165 176.046 174.900 -0.031 0.000 0.992 266 G CA 0.246 45.315 45.100 -0.053 0.000 0.632 266 G HN 1.770 nan 8.290 nan 0.000 0.511 267 G N -0.667 108.111 108.800 -0.036 0.000 2.539 267 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.256 267 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.256 267 G C 0.529 175.390 174.900 -0.064 0.000 1.233 267 G CA 0.619 45.698 45.100 -0.035 0.000 0.936 267 G HN 1.035 nan 8.290 nan 0.000 0.571 268 Y N 1.310 121.611 120.300 0.001 0.000 2.403 268 Y HA 0.114 4.664 4.550 -0.001 0.000 0.291 268 Y C 2.705 178.596 175.900 -0.015 0.000 1.143 268 Y CA 1.743 59.841 58.100 -0.002 0.000 1.257 268 Y CB 0.072 38.536 38.460 0.006 0.000 0.984 268 Y HN 0.277 nan 8.280 nan 0.000 0.550 269 S N 1.150 116.909 115.700 0.098 0.000 4.183 269 S HA 0.134 4.604 4.470 -0.001 0.000 0.195 269 S C 0.201 174.795 174.600 -0.009 0.000 1.421 269 S CA -0.356 57.857 58.200 0.022 0.000 0.920 269 S CB -1.114 62.068 63.200 -0.030 0.000 1.525 269 S HN 0.231 nan 8.310 nan 0.000 0.447 270 I N 2.181 122.747 120.570 -0.006 0.000 2.752 270 I HA 0.036 4.206 4.170 -0.001 0.000 0.287 270 I C 0.431 176.533 176.117 -0.025 0.000 1.188 270 I CA -0.117 61.166 61.300 -0.027 0.000 1.427 270 I CB 0.504 38.484 38.000 -0.033 0.000 1.365 270 I HN 0.278 nan 8.210 nan 0.000 0.585 271 K N 4.485 124.867 120.400 -0.030 0.000 2.138 271 K HA 0.208 4.528 4.320 -0.001 0.000 0.251 271 K C 0.234 176.824 176.600 -0.017 0.000 1.015 271 K CA -0.334 55.936 56.287 -0.028 0.000 0.917 271 K CB 0.630 33.105 32.500 -0.041 0.000 1.021 271 K HN 0.715 nan 8.250 nan 0.000 0.485 272 T N -1.362 113.184 114.554 -0.013 0.000 2.726 272 T HA 0.100 4.450 4.350 -0.001 0.000 0.294 272 T C 1.098 175.795 174.700 -0.004 0.000 1.013 272 T CA -0.431 61.665 62.100 -0.007 0.000 0.996 272 T CB 0.673 69.538 68.868 -0.004 0.000 1.016 272 T HN 0.451 nan 8.240 nan 0.000 0.529 273 K N 0.589 120.989 120.400 -0.000 0.000 2.001 273 K HA -0.155 4.165 4.320 -0.001 0.000 0.214 273 K C 2.223 178.826 176.600 0.005 0.000 1.050 273 K CA 1.886 58.175 56.287 0.003 0.000 0.934 273 K CB -0.320 32.182 32.500 0.003 0.000 0.718 273 K HN 0.511 nan 8.250 nan 0.000 0.443 274 N N 0.090 118.792 118.700 0.003 0.000 2.381 274 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 274 N C 1.737 177.248 175.510 0.001 0.000 1.025 274 N CA 1.104 54.157 53.050 0.005 0.000 0.888 274 N CB -0.396 38.094 38.487 0.006 0.000 0.965 274 N HN 0.333 nan 8.380 nan 0.000 0.438 275 G N 0.444 109.240 108.800 -0.006 0.000 2.421 275 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.217 275 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.217 275 G C 1.481 176.361 174.900 -0.034 0.000 1.143 275 G CA 0.200 45.289 45.100 -0.017 0.000 0.784 275 G HN 0.219 nan 8.290 nan 0.000 0.541 276 M N 0.747 120.332 119.600 -0.025 0.000 2.447 276 M HA 0.236 4.715 4.480 -0.001 0.000 0.264 276 M C 1.640 177.929 176.300 -0.018 0.000 1.095 276 M CA -0.055 55.225 55.300 -0.034 0.000 1.125 276 M CB 0.022 32.644 32.600 0.036 0.000 1.389 276 M HN 0.212 nan 8.290 nan 0.000 0.459 277 A N 1.462 124.282 122.820 0.001 0.000 2.565 277 A HA 0.138 4.458 4.320 -0.001 0.000 0.237 277 A C 1.233 178.813 177.584 -0.007 0.000 1.053 277 A CA 0.941 52.982 52.037 0.008 0.000 0.755 277 A CB -0.460 18.550 19.000 0.017 0.000 0.980 277 A HN 0.776 nan 8.150 nan 0.000 0.506 278 T N -0.025 114.510 114.554 -0.032 0.000 4.331 278 T HA -0.189 4.160 4.350 -0.001 0.000 0.323 278 T C 0.539 175.160 174.700 -0.130 0.000 0.836 278 T CA 1.561 63.617 62.100 -0.074 0.000 1.985 278 T CB -2.101 66.891 68.868 0.206 0.000 1.919 278 T HN 0.720 nan 8.240 nan 0.000 0.905 279 M N 0.559 120.040 119.600 -0.198 0.000 2.618 279 M HA 0.160 4.640 4.480 -0.001 0.000 0.240 279 M C 2.099 178.184 176.300 -0.358 0.000 1.123 279 M CA 1.250 56.348 55.300 -0.336 0.000 1.060 279 M CB -0.429 31.802 32.600 -0.615 0.000 1.535 279 M HN 0.838 nan 8.290 nan 0.000 0.507 280 K N -0.914 119.314 120.400 -0.288 0.000 2.365 280 K HA -0.061 4.258 4.320 -0.001 0.000 0.199 280 K C 0.788 177.230 176.600 -0.262 0.000 1.045 280 K CA 1.032 57.172 56.287 -0.245 0.000 0.962 280 K CB -0.324 31.972 32.500 -0.340 0.000 0.759 280 K HN 0.075 nan 8.250 nan 0.000 0.469 281 F N 1.772 121.677 119.950 -0.075 0.000 2.731 281 F HA 0.116 4.642 4.527 -0.001 0.000 0.304 281 F C 0.888 176.646 175.800 -0.071 0.000 1.133 281 F CA -0.351 57.605 58.000 -0.074 0.000 1.380 281 F CB -0.186 38.777 39.000 -0.061 0.000 1.079 281 F HN 0.067 nan 8.300 nan 0.000 0.550 282 D N 0.291 120.713 120.400 0.036 0.000 2.363 282 D HA -0.046 4.593 4.640 -0.001 0.000 0.226 282 D C 1.540 177.848 176.300 0.014 0.000 1.020 282 D CA 0.668 54.671 54.000 0.006 0.000 0.892 282 D CB 0.038 40.795 40.800 -0.072 0.000 0.900 282 D HN 0.219 nan 8.370 nan 0.000 0.531 283 M N -2.702 116.898 119.600 0.000 0.000 2.412 283 M HA 0.319 4.798 4.480 -0.001 0.000 0.315 283 M C 1.293 177.599 176.300 0.009 0.000 1.092 283 M CA -0.336 54.948 55.300 -0.027 0.000 0.974 283 M CB -0.577 31.916 32.600 -0.178 0.000 1.437 283 M HN -0.190 nan 8.290 nan 0.000 0.524 284 C N 1.538 120.875 119.300 0.060 0.000 2.403 284 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 284 C C 2.858 177.898 174.990 0.084 0.000 1.248 284 C CA 1.800 60.860 59.018 0.069 0.000 1.762 284 C CB -1.545 26.231 27.740 0.060 0.000 2.014 284 C HN 0.849 nan 8.230 nan 0.000 0.486 285 G N 0.271 109.145 108.800 0.123 0.000 2.446 285 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.217 285 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.217 285 G C 1.880 176.875 174.900 0.158 0.000 1.168 285 G CA 1.171 46.382 45.100 0.184 0.000 0.771 285 G HN 0.633 nan 8.290 nan 0.000 0.551 286 A N 1.078 123.994 122.820 0.160 0.000 1.898 286 A HA 0.309 4.628 4.320 -0.001 0.000 0.216 286 A C 2.835 180.529 177.584 0.184 0.000 1.181 286 A CA 2.229 54.382 52.037 0.193 0.000 0.620 286 A CB -0.817 18.363 19.000 0.299 0.000 0.819 286 A HN 0.829 nan 8.150 nan 0.000 0.442 287 A N 0.414 123.335 122.820 0.167 0.000 1.908 287 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 287 A C 1.864 179.508 177.584 0.100 0.000 1.181 287 A CA 1.969 54.111 52.037 0.174 0.000 0.627 287 A CB -0.653 18.440 19.000 0.155 0.000 0.818 287 A HN 0.539 nan 8.150 nan 0.000 0.445 288 N N -0.063 118.649 118.700 0.019 0.000 2.244 288 N HA -0.075 4.665 4.740 -0.001 0.000 0.183 288 N C 1.545 176.948 175.510 -0.178 0.000 1.016 288 N CA 1.298 54.294 53.050 -0.091 0.000 0.866 288 N CB -0.502 37.897 38.487 -0.146 0.000 0.980 288 N HN 0.262 nan 8.380 nan 0.000 0.430 289 V N 0.407 120.235 119.914 -0.142 0.000 2.295 289 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 289 V C 2.309 178.385 176.094 -0.030 0.000 1.049 289 V CA 1.101 63.326 62.300 -0.125 0.000 1.024 289 V CB -0.474 31.350 31.823 0.002 0.000 0.648 289 V HN 0.069 nan 8.190 nan 0.000 0.447 290 V N 0.977 120.912 119.914 0.036 0.000 2.332 290 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 290 V C 2.636 178.813 176.094 0.139 0.000 1.055 290 V CA 2.262 64.635 62.300 0.122 0.000 1.038 290 V CB -1.485 30.406 31.823 0.113 0.000 0.651 290 V HN 0.618 nan 8.190 nan 0.000 0.450 291 G N -0.163 108.677 108.800 0.066 0.000 2.421 291 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 291 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 291 G C 1.584 176.481 174.900 -0.005 0.000 1.171 291 G CA 1.109 46.226 45.100 0.028 0.000 0.775 291 G HN 0.493 nan 8.290 nan 0.000 0.543 292 I N 0.507 121.041 120.570 -0.059 0.000 2.179 292 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 292 I C 2.649 178.737 176.117 -0.048 0.000 1.088 292 I CA 0.908 62.162 61.300 -0.076 0.000 1.357 292 I CB -0.176 37.741 38.000 -0.139 0.000 1.051 292 I HN 0.150 nan 8.210 nan 0.000 0.409 293 I N 0.374 120.926 120.570 -0.031 0.000 2.315 293 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 293 I C 2.579 178.662 176.117 -0.057 0.000 1.117 293 I CA 1.191 62.440 61.300 -0.084 0.000 1.404 293 I CB -0.315 37.624 38.000 -0.102 0.000 1.071 293 I HN 0.224 nan 8.210 nan 0.000 0.419 294 E N 1.676 121.965 120.200 0.148 0.000 2.085 294 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 294 E C 2.109 178.741 176.600 0.053 0.000 0.994 294 E CA 1.894 58.432 56.400 0.230 0.000 0.801 294 E CB -0.163 29.681 29.700 0.240 0.000 0.743 294 E HN 0.423 nan 8.360 nan 0.000 0.453 295 A N 0.736 123.555 122.820 -0.002 0.000 1.898 295 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 295 A C 2.470 180.004 177.584 -0.083 0.000 1.181 295 A CA 1.961 53.978 52.037 -0.033 0.000 0.620 295 A CB -1.062 17.919 19.000 -0.031 0.000 0.819 295 A HN 0.410 nan 8.150 nan 0.000 0.442 296 A N 0.369 123.104 122.820 -0.142 0.000 1.933 296 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 296 A C 2.523 179.872 177.584 -0.391 0.000 1.175 296 A CA 2.444 54.351 52.037 -0.216 0.000 0.628 296 A CB -0.908 17.956 19.000 -0.227 0.000 0.814 296 A HN 0.958 nan 8.150 nan 0.000 0.444 297 S N -0.427 114.940 115.700 -0.554 0.000 2.371 297 S HA -0.102 4.368 4.470 -0.001 0.000 0.224 297 S C 1.991 176.513 174.600 -0.131 0.000 1.029 297 S CA 1.013 58.890 58.200 -0.538 0.000 0.978 297 S CB -0.403 62.539 63.200 -0.429 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.652 121.105 120.500 -0.078 0.000 2.148 298 R HA 0.251 4.591 4.340 -0.001 0.000 0.223 298 R C 1.908 178.191 176.300 -0.028 0.000 1.088 298 R CA 1.017 57.101 56.100 -0.028 0.000 0.985 298 R CB -0.410 29.882 30.300 -0.012 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.448 121.647 121.223 -0.039 0.000 2.554 299 L HA 0.024 4.363 4.340 -0.001 0.000 0.226 299 L C 0.218 177.088 176.870 -0.001 0.000 1.137 299 L CA 0.253 55.078 54.840 -0.026 0.000 0.863 299 L CB -0.139 41.904 42.059 -0.028 0.000 0.985 299 L HN 0.230 nan 8.230 nan 0.000 0.451 300 Q N 0.793 120.609 119.800 0.027 0.000 2.451 300 Q HA -0.185 4.155 4.340 -0.001 0.000 0.305 300 Q C -0.459 175.613 176.000 0.120 0.000 1.345 300 Q CA 0.248 56.115 55.803 0.107 0.000 0.854 300 Q CB -1.605 27.171 28.738 0.063 0.000 1.162 300 Q HN 0.462 nan 8.270 nan 0.000 0.440 301 L N 1.589 122.898 121.223 0.142 0.000 2.416 301 L HA 0.185 4.524 4.340 -0.001 0.000 0.272 301 L C -1.267 175.684 176.870 0.135 0.000 1.161 301 L CA -1.636 53.269 54.840 0.108 0.000 0.845 301 L CB 0.084 42.189 42.059 0.078 0.000 1.119 301 L HN 0.018 nan 8.230 nan 0.000 0.464 302 P HA 0.075 nan 4.420 nan 0.000 0.226 302 P C -0.802 176.487 177.300 -0.018 0.000 1.783 302 P CA 0.102 63.199 63.100 -0.006 0.000 0.980 302 P CB -0.236 31.449 31.700 -0.026 0.000 1.967 303 V N -1.338 118.588 119.914 0.019 0.000 2.925 303 V HA 0.597 4.717 4.120 -0.001 0.000 0.311 303 V C -0.610 175.471 176.094 -0.021 0.000 1.104 303 V CA -1.178 61.130 62.300 0.014 0.000 0.954 303 V CB 2.432 34.289 31.823 0.055 0.000 1.022 303 V HN -0.077 nan 8.190 nan 0.000 0.427 304 N N 2.859 121.539 118.700 -0.033 0.000 2.426 304 N HA 0.725 5.464 4.740 -0.001 0.000 0.275 304 N C -0.910 174.620 175.510 0.033 0.000 1.019 304 N CA -0.154 52.863 53.050 -0.054 0.000 0.941 304 N CB 1.527 39.974 38.487 -0.066 0.000 1.123 304 N HN 0.792 nan 8.380 nan 0.000 0.486 305 I N 1.016 121.628 120.570 0.069 0.000 2.498 305 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 305 I C -0.575 175.536 176.117 -0.010 0.000 1.032 305 I CA -1.097 60.251 61.300 0.080 0.000 1.073 305 I CB 2.418 40.509 38.000 0.153 0.000 1.251 305 I HN 0.025 nan 8.210 nan 0.000 0.426 306 V N 5.549 125.418 119.914 -0.075 0.000 2.409 306 V HA 0.786 4.906 4.120 -0.001 0.000 0.291 306 V C 0.014 176.035 176.094 -0.121 0.000 1.020 306 V CA -0.074 62.107 62.300 -0.198 0.000 0.848 306 V CB 1.499 33.032 31.823 -0.483 0.000 0.990 306 V HN 0.837 nan 8.190 nan 0.000 0.430 307 G N 5.527 114.270 108.800 -0.095 0.000 2.368 307 G HA2 0.599 4.559 3.960 -0.001 0.000 0.320 307 G HA3 0.599 4.559 3.960 -0.001 0.000 0.320 307 G C -1.215 173.684 174.900 -0.001 0.000 1.158 307 G CA -0.423 44.663 45.100 -0.024 0.000 0.912 307 G HN 0.808 nan 8.290 nan 0.000 0.456 308 V N 3.549 123.502 119.914 0.065 0.000 2.444 308 V HA 0.460 4.580 4.120 -0.001 0.000 0.294 308 V C -0.174 175.987 176.094 0.113 0.000 1.022 308 V CA -0.608 61.767 62.300 0.125 0.000 0.850 308 V CB 1.346 33.313 31.823 0.240 0.000 0.992 308 V HN 0.609 nan 8.190 nan 0.000 0.426 309 L N 4.256 125.519 121.223 0.066 0.000 2.325 309 L HA 0.795 5.134 4.340 -0.001 0.000 0.281 309 L C 0.291 177.191 176.870 0.049 0.000 1.004 309 L CA -0.695 54.184 54.840 0.066 0.000 0.823 309 L CB 1.836 43.903 42.059 0.012 0.000 1.236 309 L HN 0.689 nan 8.230 nan 0.000 0.415 310 A N 3.038 125.910 122.820 0.086 0.000 2.366 310 A HA 0.555 4.874 4.320 -0.001 0.000 0.322 310 A C -0.328 177.303 177.584 0.079 0.000 1.397 310 A CA -0.337 51.738 52.037 0.063 0.000 0.984 310 A CB 0.010 19.063 19.000 0.089 0.000 1.149 310 A HN 0.776 nan 8.150 nan 0.000 0.540 311 C N 2.510 121.848 119.300 0.063 0.000 2.303 311 C HA 0.916 5.375 4.460 -0.001 0.000 0.326 311 C C 0.707 175.733 174.990 0.060 0.000 1.285 311 C CA 0.024 59.103 59.018 0.101 0.000 1.675 311 C CB 0.010 27.847 27.740 0.163 0.000 2.289 311 C HN 1.099 nan 8.230 nan 0.000 0.512 312 A N 2.509 125.361 122.820 0.054 0.000 2.599 312 A HA 0.800 5.119 4.320 -0.001 0.000 0.290 312 A C -1.520 176.085 177.584 0.034 0.000 1.101 312 A CA -0.465 51.592 52.037 0.033 0.000 0.674 312 A CB 1.136 20.148 19.000 0.021 0.000 1.277 312 A HN 0.784 nan 8.150 nan 0.000 0.419 313 E N 0.852 121.072 120.200 0.033 0.000 2.185 313 E HA 0.291 4.640 4.350 -0.001 0.000 0.261 313 E C -1.190 175.435 176.600 0.042 0.000 0.879 313 E CA -0.638 55.796 56.400 0.058 0.000 0.756 313 E CB 0.900 30.651 29.700 0.085 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.707 124.433 118.700 0.043 0.000 2.448 314 N HA 0.128 4.867 4.740 -0.001 0.000 0.250 314 N C -0.996 174.534 175.510 0.034 0.000 1.136 314 N CA 0.299 53.361 53.050 0.021 0.000 0.953 314 N CB 0.225 38.708 38.487 -0.006 0.000 1.251 314 N HN 0.500 nan 8.380 nan 0.000 0.502 315 M N 2.210 121.818 119.600 0.012 0.000 2.727 315 M HA 0.486 4.966 4.480 -0.001 0.000 0.300 315 M C -0.274 175.986 176.300 -0.067 0.000 1.246 315 M CA -0.768 54.525 55.300 -0.011 0.000 0.835 315 M CB 1.648 34.242 32.600 -0.012 0.000 1.755 315 M HN 0.144 nan 8.290 nan 0.000 0.473 316 I N 2.451 122.942 120.570 -0.132 0.000 2.354 316 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 316 I C -0.124 175.903 176.117 -0.151 0.000 0.989 316 I CA -0.364 60.776 61.300 -0.267 0.000 1.188 316 I CB 1.163 38.887 38.000 -0.460 0.000 1.342 316 I HN 0.709 nan 8.210 nan 0.000 0.457 317 N N 4.599 123.262 118.700 -0.060 0.000 3.364 317 N HA 0.072 4.812 4.740 -0.001 0.000 0.294 317 N C 0.236 175.822 175.510 0.126 0.000 1.562 317 N CA -0.756 52.302 53.050 0.015 0.000 0.862 317 N CB 0.474 38.960 38.487 -0.001 0.000 1.691 317 N HN 0.590 nan 8.380 nan 0.000 0.572 318 E N -1.018 119.238 120.200 0.094 0.000 2.267 318 E HA -0.027 4.323 4.350 -0.001 0.000 0.197 318 E C 0.661 177.330 176.600 0.114 0.000 0.998 318 E CA 1.542 58.005 56.400 0.105 0.000 0.830 318 E CB -0.113 29.624 29.700 0.061 0.000 0.751 318 E HN 0.562 nan 8.360 nan 0.000 0.491 319 A N 1.181 124.072 122.820 0.119 0.000 2.630 319 A HA 0.228 4.548 4.320 -0.001 0.000 0.287 319 A C 0.456 178.128 177.584 0.146 0.000 1.040 319 A CA -0.115 51.992 52.037 0.115 0.000 0.971 319 A CB 0.353 19.406 19.000 0.089 0.000 1.241 319 A HN 0.244 nan 8.150 nan 0.000 0.558 320 S N 0.466 116.285 115.700 0.197 0.000 2.600 320 S HA 0.520 4.990 4.470 -0.001 0.000 0.265 320 S C 0.644 175.394 174.600 0.251 0.000 1.325 320 S CA -0.265 58.057 58.200 0.204 0.000 1.002 320 S CB 0.071 63.382 63.200 0.186 0.000 0.921 320 S HN 0.717 nan 8.310 nan 0.000 0.554 321 M N 0.345 120.081 119.600 0.226 0.000 2.252 321 M HA 0.392 4.872 4.480 -0.001 0.000 0.333 321 M C -0.731 175.713 176.300 0.241 0.000 1.111 321 M CA 0.263 55.728 55.300 0.274 0.000 1.140 321 M CB -0.179 32.564 32.600 0.238 0.000 1.538 321 M HN 0.587 nan 8.290 nan 0.000 0.448 322 K N 1.775 122.271 120.400 0.160 0.000 2.435 322 K HA 0.641 4.960 4.320 -0.001 0.000 0.251 322 K C -2.892 173.729 176.600 0.036 0.000 0.954 322 K CA -1.982 54.321 56.287 0.026 0.000 0.820 322 K CB 1.482 33.894 32.500 -0.146 0.000 1.292 322 K HN 0.332 nan 8.250 nan 0.000 0.436 323 P HA -0.024 nan 4.420 nan 0.000 0.265 323 P C -0.641 176.645 177.300 -0.025 0.000 1.193 323 P CA 0.787 63.887 63.100 -0.000 0.000 0.765 323 P CB 0.329 32.022 31.700 -0.012 0.000 0.823 324 D N -0.748 119.640 120.400 -0.020 0.000 2.277 324 D HA -0.116 4.523 4.640 -0.001 0.000 0.167 324 D C -0.251 175.995 176.300 -0.091 0.000 0.974 324 D CA 0.879 54.852 54.000 -0.044 0.000 1.013 324 D CB -1.491 39.278 40.800 -0.051 0.000 1.086 324 D HN 0.400 nan 8.370 nan 0.000 0.498 325 D N 0.641 120.972 120.400 -0.115 0.000 2.455 325 D HA 0.272 4.911 4.640 -0.001 0.000 0.241 325 D C 0.197 176.245 176.300 -0.419 0.000 1.138 325 D CA 0.379 54.194 54.000 -0.309 0.000 0.877 325 D CB 0.995 41.620 40.800 -0.292 0.000 1.187 325 D HN -0.094 nan 8.370 nan 0.000 0.451 326 V N 3.814 123.384 119.914 -0.573 0.000 2.448 326 V HA 0.449 4.568 4.120 -0.001 0.000 0.295 326 V C -0.374 175.367 176.094 -0.590 0.000 1.025 326 V CA -0.674 61.386 62.300 -0.400 0.000 0.859 326 V CB 0.775 32.491 31.823 -0.177 0.000 0.988 326 V HN 0.307 nan 8.190 nan 0.000 0.431 327 F N 1.024 121.007 119.950 0.055 0.000 2.579 327 F HA 0.623 5.150 4.527 -0.001 0.000 0.324 327 F C 0.594 176.425 175.800 0.050 0.000 1.058 327 F CA -0.820 57.212 58.000 0.053 0.000 0.944 327 F CB 2.037 41.075 39.000 0.063 0.000 1.245 327 F HN 0.266 nan 8.300 nan 0.000 0.477 328 T N 1.887 116.588 114.554 0.246 0.000 2.743 328 T HA 0.638 4.987 4.350 -0.001 0.000 0.292 328 T C 0.177 174.937 174.700 0.100 0.000 0.972 328 T CA -0.600 61.578 62.100 0.129 0.000 0.967 328 T CB 0.942 69.854 68.868 0.074 0.000 0.926 328 T HN 0.752 nan 8.240 nan 0.000 0.459 329 A N 2.578 125.444 122.820 0.078 0.000 2.366 329 A HA 0.425 4.745 4.320 -0.001 0.000 0.250 329 A C 1.606 179.127 177.584 -0.106 0.000 1.099 329 A CA -0.466 51.579 52.037 0.014 0.000 0.794 329 A CB -0.053 19.004 19.000 0.095 0.000 1.056 329 A HN 0.837 nan 8.150 nan 0.000 0.499 330 L N 1.121 122.222 121.223 -0.204 0.000 2.131 330 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 330 L C 2.648 179.198 176.870 -0.533 0.000 1.092 330 L CA 2.767 57.412 54.840 -0.325 0.000 0.759 330 L CB -0.561 41.272 42.059 -0.377 0.000 0.903 330 L HN 0.853 nan 8.230 nan 0.000 0.435 331 S N -1.250 113.960 115.700 -0.818 0.000 2.447 331 S HA 0.088 4.558 4.470 -0.001 0.000 0.233 331 S C 1.727 176.054 174.600 -0.456 0.000 1.006 331 S CA 0.721 58.191 58.200 -1.216 0.000 0.957 331 S CB -0.432 62.277 63.200 -0.817 0.000 0.773 331 S HN 0.778 nan 8.310 nan 0.000 0.507 332 G N 0.380 109.037 108.800 -0.240 0.000 2.194 332 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.236 332 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.236 332 G C -0.214 174.651 174.900 -0.058 0.000 0.987 332 G CA 0.041 45.076 45.100 -0.109 0.000 0.635 332 G HN 0.605 nan 8.290 nan 0.000 0.520 333 E N 1.633 121.799 120.200 -0.056 0.000 2.366 333 E HA 0.465 4.815 4.350 -0.001 0.000 0.266 333 E C 0.712 177.339 176.600 0.045 0.000 1.051 333 E CA 0.392 56.784 56.400 -0.012 0.000 0.884 333 E CB 0.676 30.356 29.700 -0.033 0.000 1.006 333 E HN 0.390 nan 8.360 nan 0.000 0.417 334 T N -1.244 113.337 114.554 0.044 0.000 2.845 334 T HA 0.437 4.786 4.350 -0.001 0.000 0.288 334 T C -0.171 174.597 174.700 0.114 0.000 0.980 334 T CA -0.887 61.257 62.100 0.073 0.000 1.071 334 T CB 0.850 69.741 68.868 0.039 0.000 0.941 334 T HN 0.106 nan 8.240 nan 0.000 0.487 335 V N 2.954 122.970 119.914 0.171 0.000 2.483 335 V HA 0.410 4.530 4.120 -0.001 0.000 0.297 335 V C 0.103 176.310 176.094 0.189 0.000 1.027 335 V CA -0.924 61.520 62.300 0.240 0.000 0.855 335 V CB 1.473 33.519 31.823 0.371 0.000 0.995 335 V HN 1.041 nan 8.190 nan 0.000 0.424 336 E N 3.687 123.978 120.200 0.152 0.000 2.229 336 E HA 0.434 4.784 4.350 -0.001 0.000 0.283 336 E C -1.151 175.525 176.600 0.128 0.000 1.030 336 E CA -0.438 56.018 56.400 0.093 0.000 0.836 336 E CB 1.620 31.360 29.700 0.066 0.000 1.068 336 E HN 0.504 nan 8.360 nan 0.000 0.401 337 V N 6.946 126.930 119.914 0.117 0.000 2.385 337 V HA 0.076 4.196 4.120 -0.001 0.000 0.269 337 V C 0.812 176.946 176.094 0.067 0.000 1.043 337 V CA -0.272 62.103 62.300 0.125 0.000 0.906 337 V CB 1.195 33.148 31.823 0.217 0.000 0.995 337 V HN 0.880 nan 8.190 nan 0.000 0.467 338 M N 2.864 122.494 119.600 0.051 0.000 2.367 338 M HA 0.294 4.774 4.480 -0.001 0.000 0.256 338 M C 0.391 176.663 176.300 -0.046 0.000 1.091 338 M CA 0.420 55.736 55.300 0.027 0.000 1.049 338 M CB -0.250 32.391 32.600 0.069 0.000 1.406 338 M HN 0.664 nan 8.290 nan 0.000 0.498 339 N N 0.321 118.962 118.700 -0.098 0.000 2.549 339 N HA 0.137 4.876 4.740 -0.001 0.000 0.290 339 N C 0.437 175.877 175.510 -0.116 0.000 1.122 339 N CA 0.168 53.087 53.050 -0.219 0.000 0.885 339 N CB 1.327 39.423 38.487 -0.650 0.000 1.455 339 N HN 0.064 nan 8.380 nan 0.000 0.521 340 T N -0.902 113.623 114.554 -0.049 0.000 3.085 340 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 340 T C 0.988 175.669 174.700 -0.032 0.000 1.127 340 T CA 0.765 62.864 62.100 -0.001 0.000 1.103 340 T CB 0.081 68.987 68.868 0.064 0.000 0.921 340 T HN 0.314 nan 8.240 nan 0.000 0.510 341 D N 1.762 122.118 120.400 -0.073 0.000 2.347 341 D HA 0.205 4.845 4.640 -0.001 0.000 0.213 341 D C 1.276 177.535 176.300 -0.069 0.000 0.985 341 D CA 0.209 54.166 54.000 -0.072 0.000 0.879 341 D CB -0.300 40.451 40.800 -0.082 0.000 0.919 341 D HN 0.544 nan 8.370 nan 0.000 0.526 342 A N 1.127 123.895 122.820 -0.086 0.000 3.197 342 A HA 0.106 4.426 4.320 -0.001 0.000 0.263 342 A C 1.473 179.021 177.584 -0.059 0.000 1.524 342 A CA -0.269 51.731 52.037 -0.062 0.000 1.176 342 A CB -0.358 18.604 19.000 -0.064 0.000 1.096 342 A HN 0.186 nan 8.150 nan 0.000 0.655 343 E N 0.130 120.309 120.200 -0.036 0.000 2.230 343 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 343 E C 1.530 178.127 176.600 -0.004 0.000 0.987 343 E CA 1.259 57.645 56.400 -0.022 0.000 0.841 343 E CB -0.799 28.891 29.700 -0.017 0.000 0.783 343 E HN 0.373 nan 8.360 nan 0.000 0.481 344 G N 2.863 111.668 108.800 0.008 0.000 2.421 344 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.216 344 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.216 344 G C 1.883 176.816 174.900 0.055 0.000 1.171 344 G CA 1.385 46.511 45.100 0.044 0.000 0.775 344 G HN 0.448 nan 8.290 nan 0.000 0.543 345 R N 0.295 120.810 120.500 0.025 0.000 2.152 345 R HA 0.103 4.443 4.340 -0.001 0.000 0.232 345 R C 2.288 178.667 176.300 0.131 0.000 1.117 345 R CA 1.069 57.204 56.100 0.058 0.000 0.981 345 R CB -0.622 29.644 30.300 -0.056 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.571 122.822 121.223 0.047 0.000 2.023 346 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 346 L C 2.745 179.641 176.870 0.042 0.000 1.073 346 L CA 1.159 56.049 54.840 0.082 0.000 0.745 346 L CB -0.505 41.571 42.059 0.027 0.000 0.900 346 L HN 0.150 nan 8.230 nan 0.000 0.435 347 V N -2.562 117.378 119.914 0.043 0.000 2.515 347 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 347 V C 2.216 178.355 176.094 0.075 0.000 1.058 347 V CA 1.229 63.564 62.300 0.057 0.000 1.064 347 V CB -0.643 31.216 31.823 0.059 0.000 0.675 347 V HN 0.327 nan 8.190 nan 0.000 0.461 348 L N 0.695 121.967 121.223 0.082 0.000 2.093 348 L HA -0.011 4.329 4.340 -0.001 0.000 0.208 348 L C 3.051 179.947 176.870 0.043 0.000 1.085 348 L CA 1.517 56.420 54.840 0.105 0.000 0.755 348 L CB -0.859 41.281 42.059 0.135 0.000 0.904 348 L HN 0.420 nan 8.230 nan 0.000 0.435 349 A N 0.005 122.762 122.820 -0.106 0.000 1.883 349 A HA -0.269 4.051 4.320 -0.001 0.000 0.217 349 A C 1.951 179.286 177.584 -0.416 0.000 1.186 349 A CA 2.241 53.927 52.037 -0.585 0.000 0.624 349 A CB -0.591 17.725 19.000 -1.140 0.000 0.822 349 A HN 0.339 nan 8.150 nan 0.000 0.444 350 D N -0.370 119.929 120.400 -0.168 0.000 2.144 350 D HA 0.018 4.658 4.640 -0.001 0.000 0.200 350 D C 2.221 178.678 176.300 0.263 0.000 0.978 350 D CA 1.432 55.458 54.000 0.044 0.000 0.833 350 D CB -0.336 40.559 40.800 0.158 0.000 0.961 350 D HN 0.415 nan 8.370 nan 0.000 0.470 351 A N 0.262 123.230 122.820 0.247 0.000 1.897 351 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 351 A C 2.476 180.248 177.584 0.314 0.000 1.181 351 A CA 0.941 53.168 52.037 0.317 0.000 0.620 351 A CB -0.638 18.497 19.000 0.226 0.000 0.821 351 A HN 0.131 nan 8.150 nan 0.000 0.443 352 V N -1.316 118.740 119.914 0.237 0.000 2.343 352 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 352 V C 2.264 178.506 176.094 0.247 0.000 1.051 352 V CA 2.110 64.539 62.300 0.216 0.000 1.036 352 V CB -0.865 31.114 31.823 0.261 0.000 0.654 352 V HN 0.623 nan 8.190 nan 0.000 0.451 353 F N -0.210 119.843 119.950 0.170 0.000 2.134 353 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 353 F C 2.285 178.180 175.800 0.158 0.000 1.097 353 F CA 1.933 60.031 58.000 0.163 0.000 1.264 353 F CB -0.417 38.688 39.000 0.175 0.000 1.001 353 F HN 0.263 nan 8.300 nan 0.000 0.479 354 Y N 0.555 120.978 120.300 0.206 0.000 2.242 354 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 354 Y C 2.297 178.309 175.900 0.186 0.000 1.137 354 Y CA 1.366 59.575 58.100 0.183 0.000 1.181 354 Y CB -0.879 37.808 38.460 0.378 0.000 0.989 354 Y HN 0.056 nan 8.280 nan 0.000 0.527 355 A N 0.172 123.085 122.820 0.154 0.000 1.972 355 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 355 A C 2.040 179.635 177.584 0.018 0.000 1.169 355 A CA 1.802 53.885 52.037 0.075 0.000 0.635 355 A CB -0.872 18.174 19.000 0.077 0.000 0.810 355 A HN 0.554 nan 8.150 nan 0.000 0.446 356 N N -0.122 118.532 118.700 -0.076 0.000 2.459 356 N HA -0.100 4.639 4.740 -0.001 0.000 0.181 356 N C 1.746 177.134 175.510 -0.204 0.000 1.046 356 N CA 0.885 53.850 53.050 -0.141 0.000 0.904 356 N CB -0.203 38.167 38.487 -0.195 0.000 0.964 356 N HN 0.501 nan 8.380 nan 0.000 0.444 357 Q N -0.901 118.729 119.800 -0.283 0.000 2.170 357 Q HA -0.131 4.209 4.340 -0.001 0.000 0.203 357 Q C 0.923 176.729 176.000 -0.322 0.000 0.976 357 Q CA 0.986 56.579 55.803 -0.350 0.000 0.858 357 Q CB -0.321 28.143 28.738 -0.458 0.000 0.907 357 Q HN 0.618 nan 8.270 nan 0.000 0.433 358 Y N 1.191 121.348 120.300 -0.238 0.000 2.632 358 Y HA -0.037 4.512 4.550 -0.001 0.000 0.301 358 Y C 0.302 176.132 175.900 -0.118 0.000 1.172 358 Y CA 0.247 58.246 58.100 -0.167 0.000 1.328 358 Y CB -0.067 38.298 38.460 -0.159 0.000 1.016 358 Y HN 0.173 nan 8.280 nan 0.000 0.529 359 Q N -0.167 119.626 119.800 -0.011 0.000 2.453 359 Q HA -0.195 4.145 4.340 -0.001 0.000 0.350 359 Q C -2.618 173.387 176.000 0.008 0.000 1.447 359 Q CA -0.348 55.441 55.803 -0.024 0.000 0.968 359 Q CB -1.320 27.395 28.738 -0.039 0.000 1.175 359 Q HN 0.263 nan 8.270 nan 0.000 0.354 360 P HA 0.065 nan 4.420 nan 0.000 0.278 360 P C 0.533 177.845 177.300 0.021 0.000 1.258 360 P CA -0.222 62.891 63.100 0.020 0.000 0.811 360 P CB 1.041 32.748 31.700 0.011 0.000 1.063 361 S N -0.022 115.703 115.700 0.042 0.000 2.414 361 S HA 0.078 4.548 4.470 -0.001 0.000 0.227 361 S C 0.723 175.362 174.600 0.066 0.000 1.022 361 S CA 0.537 58.770 58.200 0.054 0.000 0.958 361 S CB -0.317 62.927 63.200 0.072 0.000 0.797 361 S HN 0.394 nan 8.310 nan 0.000 0.493 362 V N 0.428 120.385 119.914 0.071 0.000 3.048 362 V HA 0.544 4.663 4.120 -0.001 0.000 0.303 362 V C -2.007 174.087 176.094 0.001 0.000 1.214 362 V CA -1.194 61.136 62.300 0.051 0.000 0.984 362 V CB 2.165 34.050 31.823 0.103 0.000 1.054 362 V HN 0.432 nan 8.190 nan 0.000 0.430 363 I N 6.327 126.845 120.570 -0.087 0.000 2.378 363 I HA 0.537 4.707 4.170 -0.001 0.000 0.291 363 I C -0.346 175.644 176.117 -0.212 0.000 0.992 363 I CA -0.389 60.792 61.300 -0.198 0.000 1.154 363 I CB 1.838 39.584 38.000 -0.423 0.000 1.315 363 I HN 0.465 nan 8.210 nan 0.000 0.448 364 M N 5.827 125.369 119.600 -0.096 0.000 2.190 364 M HA 0.306 4.786 4.480 -0.001 0.000 0.312 364 M C -1.298 174.940 176.300 -0.104 0.000 0.990 364 M CA -0.688 54.556 55.300 -0.093 0.000 0.927 364 M CB 1.845 34.450 32.600 0.009 0.000 1.571 364 M HN 0.530 nan 8.290 nan 0.000 0.427 365 D N 1.703 122.030 120.400 -0.121 0.000 2.252 365 D HA 0.669 5.308 4.640 -0.001 0.000 0.245 365 D C -1.399 174.793 176.300 -0.179 0.000 1.009 365 D CA -0.388 53.628 54.000 0.027 0.000 0.870 365 D CB 1.186 42.148 40.800 0.271 0.000 1.251 365 D HN 0.281 nan 8.370 nan 0.000 0.460 366 F N 0.985 121.102 119.950 0.278 0.000 2.507 366 F HA 0.717 5.244 4.527 -0.001 0.000 0.328 366 F C 0.000 175.917 175.800 0.195 0.000 1.136 366 F CA -0.744 57.397 58.000 0.235 0.000 0.930 366 F CB 2.304 41.396 39.000 0.153 0.000 1.166 366 F HN 0.687 nan 8.300 nan 0.000 0.436 367 A N 0.795 123.805 122.820 0.316 0.000 2.547 367 A HA 0.657 4.977 4.320 -0.001 0.000 0.297 367 A C -0.516 177.183 177.584 0.191 0.000 1.056 367 A CA -0.881 51.305 52.037 0.248 0.000 0.688 367 A CB 1.086 20.251 19.000 0.275 0.000 1.282 367 A HN 0.695 nan 8.150 nan 0.000 0.400 368 T N 1.559 116.202 114.554 0.148 0.000 3.364 368 T HA 0.450 4.800 4.350 -0.001 0.000 0.323 368 T C 0.850 175.613 174.700 0.105 0.000 1.323 368 T CA -0.330 61.836 62.100 0.108 0.000 1.073 368 T CB -0.573 68.342 68.868 0.078 0.000 1.150 368 T HN 0.462 nan 8.240 nan 0.000 0.727 369 L N 1.713 123.017 121.223 0.135 0.000 2.115 369 L HA 0.193 4.533 4.340 -0.001 0.000 0.200 369 L C 1.001 177.932 176.870 0.100 0.000 1.094 369 L CA 0.590 55.510 54.840 0.133 0.000 0.769 369 L CB -0.192 41.988 42.059 0.202 0.000 0.931 369 L HN 0.509 nan 8.230 nan 0.000 0.455 370 T N -1.107 113.517 114.554 0.116 0.000 2.855 370 T HA 0.352 4.702 4.350 -0.001 0.000 0.281 370 T C 0.819 175.567 174.700 0.081 0.000 1.007 370 T CA -0.196 61.964 62.100 0.100 0.000 1.009 370 T CB 1.880 70.824 68.868 0.127 0.000 0.983 370 T HN 0.287 nan 8.240 nan 0.000 0.455 371 G N 1.065 109.902 108.800 0.061 0.000 2.422 371 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.218 371 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.218 371 G C 1.638 176.571 174.900 0.054 0.000 1.140 371 G CA 0.621 45.749 45.100 0.047 0.000 0.775 371 G HN 0.826 nan 8.290 nan 0.000 0.545 372 A N 1.162 124.023 122.820 0.068 0.000 1.972 372 A HA 0.282 4.602 4.320 -0.001 0.000 0.219 372 A C 2.760 180.399 177.584 0.091 0.000 1.169 372 A CA 2.035 54.116 52.037 0.073 0.000 0.635 372 A CB -0.600 18.447 19.000 0.079 0.000 0.810 372 A HN 0.692 nan 8.150 nan 0.000 0.446 373 A N 0.055 122.946 122.820 0.117 0.000 1.933 373 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 373 A C 2.076 179.706 177.584 0.077 0.000 1.175 373 A CA 1.496 53.611 52.037 0.131 0.000 0.628 373 A CB -0.560 18.544 19.000 0.174 0.000 0.814 373 A HN 0.514 nan 8.150 nan 0.000 0.444 374 I N -0.435 120.168 120.570 0.055 0.000 2.252 374 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 374 I C 2.253 178.385 176.117 0.024 0.000 1.102 374 I CA 0.975 62.291 61.300 0.028 0.000 1.385 374 I CB -0.333 37.676 38.000 0.016 0.000 1.064 374 I HN 0.135 nan 8.210 nan 0.000 0.414 375 V N 1.142 121.074 119.914 0.031 0.000 2.407 375 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 375 V C 2.695 178.802 176.094 0.022 0.000 1.055 375 V CA 1.939 64.254 62.300 0.024 0.000 1.049 375 V CB -1.079 30.761 31.823 0.027 0.000 0.662 375 V HN 0.483 nan 8.190 nan 0.000 0.455 376 A N -0.267 122.574 122.820 0.034 0.000 1.841 376 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 376 A C 2.042 179.629 177.584 0.005 0.000 1.195 376 A CA 1.728 53.782 52.037 0.027 0.000 0.611 376 A CB -0.327 18.704 19.000 0.052 0.000 0.835 376 A HN 0.501 nan 8.150 nan 0.000 0.443 377 L N -1.800 119.430 121.223 0.013 0.000 2.731 377 L HA 0.410 4.750 4.340 -0.001 0.000 0.240 377 L C 1.017 177.887 176.870 -0.001 0.000 1.120 377 L CA 0.214 55.053 54.840 -0.001 0.000 0.913 377 L CB -0.060 42.022 42.059 0.037 0.000 1.213 377 L HN 0.677 nan 8.230 nan 0.000 0.515 378 G N 0.810 109.611 108.800 0.001 0.000 2.712 378 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.683 378 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.683 378 G C -0.197 174.696 174.900 -0.012 0.000 1.320 378 G CA -0.035 45.063 45.100 -0.004 0.000 0.847 378 G HN 0.214 nan 8.290 nan 0.000 0.553 379 D N -0.580 119.806 120.400 -0.023 0.000 2.317 379 D HA 0.044 4.684 4.640 -0.001 0.000 0.211 379 D C 1.831 178.079 176.300 -0.088 0.000 0.966 379 D CA 1.646 55.617 54.000 -0.047 0.000 0.876 379 D CB 0.157 40.933 40.800 -0.040 0.000 0.927 379 D HN 0.496 nan 8.370 nan 0.000 0.519 380 D N -1.039 119.324 120.400 -0.063 0.000 2.369 380 D HA 0.058 4.698 4.640 -0.001 0.000 0.211 380 D C -0.140 176.115 176.300 -0.076 0.000 1.077 380 D CA -0.015 53.936 54.000 -0.081 0.000 0.842 380 D CB 0.030 40.824 40.800 -0.010 0.000 0.947 380 D HN 0.052 nan 8.370 nan 0.000 0.509 381 K N 0.157 120.533 120.400 -0.041 0.000 2.318 381 K HA 0.742 5.061 4.320 -0.001 0.000 0.249 381 K C -0.873 175.732 176.600 0.008 0.000 0.942 381 K CA -1.011 55.318 56.287 0.070 0.000 0.808 381 K CB 2.671 35.306 32.500 0.225 0.000 1.189 381 K HN 0.017 nan 8.250 nan 0.000 0.428 382 A N 1.163 124.042 122.820 0.098 0.000 2.303 382 A HA 0.720 5.040 4.320 -0.001 0.000 0.317 382 A C -0.704 176.974 177.584 0.157 0.000 1.149 382 A CA -0.634 51.479 52.037 0.127 0.000 0.822 382 A CB 0.972 20.155 19.000 0.305 0.000 1.131 382 A HN 0.733 nan 8.150 nan 0.000 0.493 383 A N 0.994 123.883 122.820 0.116 0.000 2.276 383 A HA 0.693 5.013 4.320 -0.001 0.000 0.316 383 A C 0.212 177.741 177.584 -0.092 0.000 1.229 383 A CA 0.164 52.194 52.037 -0.012 0.000 0.851 383 A CB 0.325 19.338 19.000 0.022 0.000 1.165 383 A HN 2.027 nan 8.150 nan 0.000 0.513 384 A N 2.165 124.817 122.820 -0.281 0.000 2.330 384 A HA 0.851 5.171 4.320 -0.001 0.000 0.327 384 A C -1.080 176.154 177.584 -0.583 0.000 1.155 384 A CA -0.376 51.462 52.037 -0.331 0.000 0.803 384 A CB 0.477 19.384 19.000 -0.155 0.000 1.208 384 A HN 0.702 nan 8.150 nan 0.000 0.477 385 F N 0.676 120.495 119.950 -0.218 0.000 2.529 385 F HA 0.515 5.041 4.527 -0.001 0.000 0.320 385 F C 0.193 175.891 175.800 -0.170 0.000 1.118 385 F CA -0.537 57.393 58.000 -0.116 0.000 0.915 385 F CB 2.353 41.344 39.000 -0.014 0.000 1.161 385 F HN 0.708 nan 8.300 nan 0.000 0.445 386 E N 0.375 120.598 120.200 0.039 0.000 2.202 386 E HA 0.655 5.005 4.350 -0.001 0.000 0.272 386 E C -1.003 175.602 176.600 0.009 0.000 0.951 386 E CA -0.914 55.480 56.400 -0.010 0.000 0.813 386 E CB 2.049 31.732 29.700 -0.030 0.000 1.151 386 E HN 0.337 nan 8.360 nan 0.000 0.398 387 S N 2.725 118.425 115.700 -0.001 0.000 2.775 387 S HA 0.351 4.820 4.470 -0.001 0.000 0.277 387 S C -0.875 173.738 174.600 0.021 0.000 1.156 387 S CA -0.430 57.768 58.200 -0.003 0.000 1.081 387 S CB -0.912 62.260 63.200 -0.048 0.000 1.054 387 S HN 0.760 nan 8.310 nan 0.000 0.482 388 N N 2.003 120.711 118.700 0.013 0.000 2.741 388 N HA -0.170 4.570 4.740 -0.001 0.000 0.250 388 N C -0.456 175.069 175.510 0.024 0.000 1.115 388 N CA 1.059 54.119 53.050 0.017 0.000 0.724 388 N CB -1.376 37.121 38.487 0.017 0.000 1.090 388 N HN 0.632 nan 8.380 nan 0.000 0.558 389 S N -2.117 113.595 115.700 0.020 0.000 2.598 389 S HA 0.284 4.754 4.470 -0.001 0.000 0.209 389 S C 0.559 175.164 174.600 0.009 0.000 1.029 389 S CA -0.878 57.334 58.200 0.020 0.000 1.172 389 S CB 1.005 64.214 63.200 0.016 0.000 1.427 389 S HN 0.269 nan 8.310 nan 0.000 0.418 390 K N 0.966 121.374 120.400 0.014 0.000 2.097 390 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 390 K C 1.527 178.140 176.600 0.021 0.000 1.049 390 K CA 1.707 58.002 56.287 0.012 0.000 0.933 390 K CB -0.171 32.338 32.500 0.015 0.000 0.717 390 K HN 0.434 nan 8.250 nan 0.000 0.442 391 V N 1.272 121.207 119.914 0.035 0.000 2.283 391 V HA -0.225 3.894 4.120 -0.001 0.000 0.243 391 V C 2.170 178.307 176.094 0.073 0.000 1.039 391 V CA 1.610 63.941 62.300 0.052 0.000 1.016 391 V CB -0.291 31.567 31.823 0.059 0.000 0.650 391 V HN 0.291 nan 8.190 nan 0.000 0.449 392 I N -0.321 120.298 120.570 0.081 0.000 2.286 392 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 392 I C 2.382 178.503 176.117 0.007 0.000 1.115 392 I CA 1.274 62.635 61.300 0.102 0.000 1.392 392 I CB -0.354 37.703 38.000 0.096 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.145 122.357 121.223 -0.019 0.000 2.017 393 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 393 L C 2.069 178.936 176.870 -0.004 0.000 1.073 393 L CA 1.966 56.783 54.840 -0.039 0.000 0.745 393 L CB -0.844 41.181 42.059 -0.058 0.000 0.894 393 L HN 0.156 nan 8.230 nan 0.000 0.432 394 N N -0.039 118.671 118.700 0.016 0.000 2.149 394 N HA -0.218 4.521 4.740 -0.001 0.000 0.188 394 N C 1.605 177.141 175.510 0.044 0.000 1.019 394 N CA 1.404 54.471 53.050 0.027 0.000 0.857 394 N CB -0.421 38.086 38.487 0.034 0.000 0.997 394 N HN 0.458 nan 8.380 nan 0.000 0.426 395 D N 0.150 120.596 120.400 0.076 0.000 2.144 395 D HA -0.004 4.636 4.640 -0.001 0.000 0.200 395 D C 1.878 178.247 176.300 0.115 0.000 0.978 395 D CA 0.620 54.697 54.000 0.129 0.000 0.833 395 D CB -0.043 40.902 40.800 0.242 0.000 0.961 395 D HN 0.259 nan 8.370 nan 0.000 0.470 396 I N 0.004 120.601 120.570 0.046 0.000 2.353 396 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 396 I C 2.342 178.457 176.117 -0.004 0.000 1.119 396 I CA 0.343 61.643 61.300 -0.000 0.000 1.417 396 I CB -0.003 37.958 38.000 -0.066 0.000 1.078 396 I HN 0.014 nan 8.210 nan 0.000 0.421 397 L N -0.068 121.150 121.223 -0.009 0.000 2.131 397 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 397 L C 2.658 179.492 176.870 -0.061 0.000 1.092 397 L CA 1.057 55.862 54.840 -0.058 0.000 0.759 397 L CB -0.561 41.466 42.059 -0.054 0.000 0.903 397 L HN 0.327 nan 8.230 nan 0.000 0.435 398 Q N 0.092 119.883 119.800 -0.014 0.000 2.049 398 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 398 Q C 2.373 178.364 176.000 -0.014 0.000 0.971 398 Q CA 1.555 57.355 55.803 -0.005 0.000 0.833 398 Q CB -0.123 28.627 28.738 0.021 0.000 0.896 398 Q HN 0.518 nan 8.270 nan 0.000 0.434 399 I N 0.997 121.569 120.570 0.004 0.000 2.208 399 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 399 I C 2.527 178.611 176.117 -0.055 0.000 1.097 399 I CA 1.497 62.793 61.300 -0.006 0.000 1.363 399 I CB -0.379 37.655 38.000 0.057 0.000 1.051 399 I HN 0.195 nan 8.210 nan 0.000 0.413 400 S N 0.399 116.055 115.700 -0.072 0.000 2.368 400 S HA -0.214 4.256 4.470 -0.001 0.000 0.225 400 S C 2.132 176.676 174.600 -0.093 0.000 1.030 400 S CA 1.430 59.562 58.200 -0.113 0.000 0.999 400 S CB -0.921 62.194 63.200 -0.142 0.000 0.844 400 S HN 0.560 nan 8.310 nan 0.000 0.459 401 S N 1.475 117.125 115.700 -0.084 0.000 2.447 401 S HA -0.003 4.467 4.470 -0.001 0.000 0.233 401 S C 1.568 176.160 174.600 -0.012 0.000 1.006 401 S CA 0.875 59.048 58.200 -0.046 0.000 0.957 401 S CB -0.518 62.657 63.200 -0.042 0.000 0.773 401 S HN 0.724 nan 8.310 nan 0.000 0.507 402 E N 0.732 120.905 120.200 -0.046 0.000 2.385 402 E HA 0.063 4.412 4.350 -0.001 0.000 0.194 402 E C 1.125 177.624 176.600 -0.168 0.000 1.013 402 E CA 0.728 57.082 56.400 -0.077 0.000 0.866 402 E CB 0.454 30.096 29.700 -0.098 0.000 0.832 402 E HN 0.638 nan 8.360 nan 0.000 0.500 403 V N -1.786 118.049 119.914 -0.131 0.000 3.043 403 V HA 0.228 4.348 4.120 -0.001 0.000 0.357 403 V C -0.187 175.996 176.094 0.149 0.000 1.372 403 V CA -0.111 62.112 62.300 -0.129 0.000 1.214 403 V CB -0.170 31.555 31.823 -0.162 0.000 1.224 403 V HN 0.074 nan 8.190 nan 0.000 0.507 404 D N 1.055 121.558 120.400 0.172 0.000 2.723 404 D HA -0.212 4.428 4.640 -0.001 0.000 0.236 404 D C 0.011 176.380 176.300 0.115 0.000 1.138 404 D CA 1.375 55.487 54.000 0.187 0.000 0.676 404 D CB -1.034 39.925 40.800 0.266 0.000 1.069 404 D HN 0.860 nan 8.370 nan 0.000 0.430 405 E N 0.367 120.578 120.200 0.018 0.000 2.220 405 E HA 0.276 4.626 4.350 -0.001 0.000 0.256 405 E C 0.031 176.666 176.600 0.058 0.000 0.881 405 E CA -0.709 55.659 56.400 -0.054 0.000 0.766 405 E CB 1.131 30.549 29.700 -0.470 0.000 1.187 405 E HN 0.278 nan 8.360 nan 0.000 0.419 406 M N 3.275 123.042 119.600 0.279 0.000 2.220 406 M HA 0.194 4.673 4.480 -0.001 0.000 0.343 406 M C -0.708 175.683 176.300 0.153 0.000 1.470 406 M CA -0.103 55.303 55.300 0.177 0.000 1.161 406 M CB 0.350 33.146 32.600 0.327 0.000 1.737 406 M HN 0.137 nan 8.290 nan 0.000 0.464 407 V N 4.982 124.759 119.914 -0.228 0.000 2.638 407 V HA 0.601 4.721 4.120 -0.001 0.000 0.306 407 V C -0.887 174.882 176.094 -0.542 0.000 1.052 407 V CA -0.667 61.550 62.300 -0.139 0.000 0.885 407 V CB 1.855 33.672 31.823 -0.009 0.000 0.999 407 V HN 0.587 nan 8.190 nan 0.000 0.424 408 F N 1.074 121.051 119.950 0.045 0.000 2.599 408 F HA 0.500 5.026 4.527 -0.001 0.000 0.311 408 F C 0.206 175.944 175.800 -0.103 0.000 1.076 408 F CA -0.732 57.259 58.000 -0.015 0.000 0.937 408 F CB 1.932 40.924 39.000 -0.014 0.000 1.282 408 F HN 0.477 nan 8.300 nan 0.000 0.460 409 E N 2.678 122.922 120.200 0.073 0.000 2.313 409 E HA 0.525 4.874 4.350 -0.001 0.000 0.276 409 E C -1.444 175.052 176.600 -0.174 0.000 1.031 409 E CA -0.245 56.089 56.400 -0.111 0.000 0.857 409 E CB 0.851 30.515 29.700 -0.060 0.000 1.040 409 E HN 0.543 nan 8.360 nan 0.000 0.408 410 L N 5.700 126.663 121.223 -0.434 0.000 2.341 410 L HA 0.556 4.895 4.340 -0.001 0.000 0.267 410 L C -2.201 174.588 176.870 -0.136 0.000 1.009 410 L CA -2.257 52.392 54.840 -0.319 0.000 0.819 410 L CB 2.023 43.833 42.059 -0.416 0.000 1.323 410 L HN 0.528 nan 8.230 nan 0.000 0.425 411 P HA 0.388 nan 4.420 nan 0.000 0.282 411 P C -1.080 176.360 177.300 0.233 0.000 1.259 411 P CA -0.378 62.799 63.100 0.127 0.000 0.826 411 P CB 1.459 33.206 31.700 0.077 0.000 1.064 412 I N 1.325 121.992 120.570 0.163 0.000 2.390 412 I HA 0.273 4.443 4.170 -0.001 0.000 0.283 412 I C 1.039 177.183 176.117 0.045 0.000 1.016 412 I CA -0.350 61.007 61.300 0.095 0.000 1.151 412 I CB 1.579 39.608 38.000 0.047 0.000 1.293 412 I HN 0.352 nan 8.210 nan 0.000 0.458 413 T N 1.859 116.434 114.554 0.036 0.000 2.889 413 T HA 0.578 4.928 4.350 -0.001 0.000 0.278 413 T C 1.291 175.992 174.700 0.002 0.000 0.995 413 T CA -0.103 62.010 62.100 0.022 0.000 0.966 413 T CB 1.769 70.656 68.868 0.032 0.000 1.237 413 T HN 0.475 nan 8.240 nan 0.000 0.591 414 A N 0.435 123.256 122.820 0.002 0.000 1.978 414 A HA -0.019 4.301 4.320 -0.001 0.000 0.220 414 A C 2.377 179.955 177.584 -0.010 0.000 1.170 414 A CA 2.367 54.400 52.037 -0.007 0.000 0.636 414 A CB -1.919 17.082 19.000 0.001 0.000 0.810 414 A HN 0.924 nan 8.150 nan 0.000 0.448 415 T N -0.020 114.540 114.554 0.010 0.000 2.652 415 T HA -0.163 4.187 4.350 -0.001 0.000 0.267 415 T C 1.820 176.521 174.700 0.003 0.000 1.039 415 T CA 1.971 64.085 62.100 0.024 0.000 1.153 415 T CB -0.275 68.621 68.868 0.047 0.000 0.863 415 T HN 0.617 nan 8.240 nan 0.000 0.428 416 E N 0.558 120.754 120.200 -0.006 0.000 2.107 416 E HA 0.049 4.398 4.350 -0.001 0.000 0.191 416 E C 2.393 178.899 176.600 -0.157 0.000 0.982 416 E CA 0.662 57.032 56.400 -0.050 0.000 0.809 416 E CB -0.138 29.535 29.700 -0.044 0.000 0.756 416 E HN 0.300 nan 8.360 nan 0.000 0.459 417 R N -0.138 120.288 120.500 -0.124 0.000 2.120 417 R HA -0.039 4.301 4.340 -0.001 0.000 0.234 417 R C 2.020 178.215 176.300 -0.175 0.000 1.123 417 R CA 1.180 57.193 56.100 -0.144 0.000 0.975 417 R CB -0.125 30.123 30.300 -0.085 0.000 0.866 417 R HN 0.169 nan 8.270 nan 0.000 0.446 418 A N 0.134 122.857 122.820 -0.162 0.000 1.935 418 A HA -0.078 4.241 4.320 -0.001 0.000 0.214 418 A C 2.039 179.327 177.584 -0.494 0.000 1.178 418 A CA 1.226 53.130 52.037 -0.220 0.000 0.640 418 A CB -0.208 18.727 19.000 -0.107 0.000 0.825 418 A HN 0.383 nan 8.150 nan 0.000 0.447 419 S N 0.800 116.249 115.700 -0.420 0.000 2.481 419 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 419 S C 1.732 176.275 174.600 -0.095 0.000 0.996 419 S CA 0.937 58.856 58.200 -0.468 0.000 0.942 419 S CB -0.935 62.317 63.200 0.087 0.000 0.768 419 S HN 0.777 nan 8.310 nan 0.000 0.520 420 I N -1.328 119.103 120.570 -0.232 0.000 3.001 420 I HA 0.135 4.305 4.170 -0.001 0.000 0.268 420 I C 1.603 177.669 176.117 -0.085 0.000 1.267 420 I CA 0.870 62.039 61.300 -0.218 0.000 1.472 420 I CB -0.305 37.413 38.000 -0.470 0.000 1.089 420 I HN 0.080 nan 8.210 nan 0.000 0.468 421 K N 0.070 120.366 120.400 -0.174 0.000 2.358 421 K HA 0.194 4.514 4.320 -0.001 0.000 0.197 421 K C -0.087 176.541 176.600 0.046 0.000 1.025 421 K CA -0.032 56.197 56.287 -0.096 0.000 1.104 421 K CB 0.006 32.426 32.500 -0.132 0.000 0.855 421 K HN 0.481 nan 8.250 nan 0.000 0.531 422 H N 0.754 119.869 119.070 0.074 0.000 3.220 422 H HA 0.102 4.658 4.556 -0.001 0.000 0.225 422 H C -0.366 175.000 175.328 0.064 0.000 1.869 422 H CA -0.445 55.642 56.048 0.064 0.000 1.428 422 H CB 0.213 30.017 29.762 0.071 0.000 1.792 422 H HN -0.077 nan 8.280 nan 0.000 0.595 423 S N 0.604 116.400 115.700 0.161 0.000 2.500 423 S HA 0.078 4.548 4.470 -0.001 0.000 0.301 423 S C 0.638 175.278 174.600 0.066 0.000 1.092 423 S CA -0.974 57.288 58.200 0.103 0.000 1.030 423 S CB 1.184 64.441 63.200 0.094 0.000 1.031 423 S HN 0.450 nan 8.310 nan 0.000 0.483 424 D N 3.276 123.702 120.400 0.043 0.000 2.347 424 D HA 0.096 4.736 4.640 -0.001 0.000 0.215 424 D C 1.157 177.466 176.300 0.016 0.000 0.976 424 D CA 0.611 54.625 54.000 0.022 0.000 0.884 424 D CB 0.363 41.169 40.800 0.010 0.000 0.915 424 D HN 0.607 nan 8.370 nan 0.000 0.526 425 I N -1.165 119.416 120.570 0.019 0.000 4.228 425 I HA 0.222 4.391 4.170 -0.001 0.000 0.298 425 I C 0.258 176.382 176.117 0.011 0.000 1.206 425 I CA -0.003 61.302 61.300 0.007 0.000 1.322 425 I CB 0.579 38.576 38.000 -0.005 0.000 1.411 425 I HN -0.193 nan 8.210 nan 0.000 0.454 426 A N 0.271 123.105 122.820 0.024 0.000 2.282 426 A HA 0.343 4.663 4.320 -0.001 0.000 0.324 426 A C 0.325 177.927 177.584 0.031 0.000 1.119 426 A CA -0.275 51.780 52.037 0.030 0.000 0.880 426 A CB 0.391 19.420 19.000 0.048 0.000 1.294 426 A HN 0.297 nan 8.150 nan 0.000 0.493 427 D N -0.628 119.785 120.400 0.022 0.000 2.117 427 D HA 0.022 4.662 4.640 -0.001 0.000 0.198 427 D C 0.278 176.568 176.300 -0.017 0.000 0.982 427 D CA 1.521 55.517 54.000 -0.007 0.000 0.828 427 D CB -0.060 40.725 40.800 -0.025 0.000 0.967 427 D HN 0.381 nan 8.370 nan 0.000 0.464 428 L N -0.371 120.872 121.223 0.034 0.000 2.350 428 L HA 0.509 4.848 4.340 -0.001 0.000 0.260 428 L C -0.679 176.318 176.870 0.212 0.000 1.015 428 L CA -0.918 53.970 54.840 0.080 0.000 0.821 428 L CB 3.218 45.298 42.059 0.036 0.000 1.370 428 L HN -0.309 nan 8.230 nan 0.000 0.416 429 V N 1.314 121.403 119.914 0.292 0.000 2.769 429 V HA 0.369 4.488 4.120 -0.001 0.000 0.312 429 V C 0.001 176.332 176.094 0.396 0.000 1.061 429 V CA -0.473 62.008 62.300 0.303 0.000 0.931 429 V CB 2.043 34.008 31.823 0.236 0.000 1.010 429 V HN 0.968 nan 8.190 nan 0.000 0.433 430 N N 4.162 122.973 118.700 0.186 0.000 2.280 430 N HA 0.087 4.827 4.740 -0.001 0.000 0.192 430 N C 0.043 175.613 175.510 0.101 0.000 1.109 430 N CA 0.176 53.158 53.050 -0.113 0.000 0.855 430 N CB 0.079 38.410 38.487 -0.260 0.000 0.974 430 N HN 0.810 nan 8.380 nan 0.000 0.482 431 H N -1.040 117.993 119.070 -0.062 0.000 3.038 431 H HA 0.245 4.801 4.556 -0.001 0.000 0.362 431 H C -1.613 173.375 175.328 -0.567 0.000 1.167 431 H CA -0.332 55.500 56.048 -0.360 0.000 1.197 431 H CB 2.455 32.102 29.762 -0.193 0.000 1.840 431 H HN 0.016 nan 8.280 nan 0.000 0.540 432 T N 2.246 115.958 114.554 -1.404 0.000 2.856 432 T HA 0.203 4.552 4.350 -0.001 0.000 0.283 432 T C 0.580 174.785 174.700 -0.824 0.000 1.008 432 T CA -0.644 60.889 62.100 -0.945 0.000 0.997 432 T CB 0.877 69.205 68.868 -0.900 0.000 0.992 432 T HN 0.670 nan 8.240 nan 0.000 0.454 433 N N 2.283 120.751 118.700 -0.386 0.000 2.463 433 N HA 0.118 4.857 4.740 -0.001 0.000 0.181 433 N C 1.060 176.471 175.510 -0.166 0.000 1.078 433 N CA 0.113 53.034 53.050 -0.216 0.000 0.902 433 N CB 0.097 38.533 38.487 -0.083 0.000 0.970 433 N HN 0.756 nan 8.380 nan 0.000 0.451 434 G N 0.272 108.965 108.800 -0.179 0.000 2.621 434 G HA2 0.170 4.130 3.960 -0.001 0.000 0.271 434 G HA3 0.170 4.130 3.960 -0.001 0.000 0.271 434 G C 0.390 175.226 174.900 -0.106 0.000 1.236 434 G CA -0.265 44.772 45.100 -0.105 0.000 0.958 434 G HN -0.023 nan 8.290 nan 0.000 0.512 435 Q N -1.232 118.539 119.800 -0.048 0.000 2.189 435 Q HA 0.470 4.810 4.340 -0.001 0.000 0.193 435 Q C 0.934 176.935 176.000 0.001 0.000 1.034 435 Q CA 0.261 56.049 55.803 -0.024 0.000 1.062 435 Q CB 0.561 29.298 28.738 -0.002 0.000 1.118 435 Q HN 1.409 nan 8.270 nan 0.000 0.569 436 G N 0.701 109.519 108.800 0.031 0.000 2.256 436 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.272 436 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.272 436 G C 0.663 175.617 174.900 0.090 0.000 1.076 436 G CA 0.743 45.887 45.100 0.072 0.000 0.882 436 G HN 0.523 nan 8.290 nan 0.000 0.497 437 K N -0.255 120.176 120.400 0.053 0.000 2.148 437 K HA 0.122 4.441 4.320 -0.001 0.000 0.204 437 K C 2.949 179.619 176.600 0.118 0.000 1.050 437 K CA 1.330 57.643 56.287 0.043 0.000 0.942 437 K CB -0.129 32.366 32.500 -0.007 0.000 0.724 437 K HN 0.587 nan 8.250 nan 0.000 0.446 438 A N 1.447 124.348 122.820 0.134 0.000 1.930 438 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 438 A C 2.070 179.684 177.584 0.050 0.000 1.175 438 A CA 1.147 53.281 52.037 0.162 0.000 0.627 438 A CB -0.539 18.634 19.000 0.288 0.000 0.815 438 A HN 0.147 nan 8.150 nan 0.000 0.443 439 L N -2.316 118.987 121.223 0.134 0.000 2.093 439 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 439 L C 2.478 179.329 176.870 -0.032 0.000 1.085 439 L CA 1.400 56.282 54.840 0.070 0.000 0.755 439 L CB -0.730 41.438 42.059 0.182 0.000 0.904 439 L HN 0.435 nan 8.230 nan 0.000 0.435 440 F N 1.468 121.373 119.950 -0.076 0.000 2.102 440 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 440 F C 2.545 178.295 175.800 -0.085 0.000 1.105 440 F CA 1.403 59.360 58.000 -0.071 0.000 1.239 440 F CB -0.239 38.721 39.000 -0.065 0.000 0.991 440 F HN -0.010 nan 8.300 nan 0.000 0.474 441 A N 0.383 123.282 122.820 0.133 0.000 1.908 441 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 441 A C 2.397 179.823 177.584 -0.263 0.000 1.181 441 A CA 2.012 54.050 52.037 0.000 0.000 0.627 441 A CB -1.618 17.396 19.000 0.024 0.000 0.818 441 A HN 0.535 nan 8.150 nan 0.000 0.445 442 A N -0.954 121.563 122.820 -0.505 0.000 1.902 442 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 442 A C 2.485 179.785 177.584 -0.474 0.000 1.181 442 A CA 2.153 53.726 52.037 -0.773 0.000 0.623 442 A CB -0.988 17.205 19.000 -1.345 0.000 0.818 442 A HN 0.584 nan 8.150 nan 0.000 0.443 443 S N -1.629 113.859 115.700 -0.353 0.000 2.382 443 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 443 S C 1.748 176.208 174.600 -0.233 0.000 1.027 443 S CA 1.622 59.655 58.200 -0.277 0.000 0.991 443 S CB -0.523 62.495 63.200 -0.303 0.000 0.823 443 S HN 0.550 nan 8.310 nan 0.000 0.469 444 F N 1.679 121.397 119.950 -0.387 0.000 2.102 444 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 444 F C 2.128 177.950 175.800 0.037 0.000 1.105 444 F CA 1.600 59.471 58.000 -0.215 0.000 1.239 444 F CB -0.432 38.442 39.000 -0.209 0.000 0.991 444 F HN 0.056 nan 8.300 nan 0.000 0.474 445 V N 0.028 119.992 119.914 0.084 0.000 2.307 445 V HA -0.289 3.831 4.120 -0.001 0.000 0.245 445 V C 2.475 178.577 176.094 0.013 0.000 1.045 445 V CA 2.298 64.624 62.300 0.044 0.000 1.024 445 V CB -1.329 30.377 31.823 -0.196 0.000 0.651 445 V HN 0.589 nan 8.190 nan 0.000 0.449 446 T N -2.361 112.044 114.554 -0.249 0.000 3.072 446 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 446 T C 1.679 176.333 174.700 -0.077 0.000 1.127 446 T CA 1.420 63.300 62.100 -0.366 0.000 1.107 446 T CB -0.591 67.997 68.868 -0.466 0.000 0.910 446 T HN 0.656 nan 8.240 nan 0.000 0.513 447 H N 0.599 119.577 119.070 -0.153 0.000 2.387 447 H HA 0.059 4.614 4.556 -0.000 0.000 0.299 447 H C 1.112 176.292 175.328 -0.246 0.000 1.090 447 H CA 1.294 57.180 56.048 -0.271 0.000 1.332 447 H CB -0.542 28.916 29.762 -0.506 0.000 1.386 447 H HN 0.469 nan 8.280 nan 0.000 0.516 448 F N 0.033 119.942 119.950 -0.068 0.000 2.811 448 F HA 0.042 4.569 4.527 -0.001 0.000 0.301 448 F C 2.307 178.173 175.800 0.111 0.000 1.151 448 F CA 0.696 58.712 58.000 0.027 0.000 1.412 448 F CB 0.073 39.142 39.000 0.114 0.000 1.113 448 F HN 0.274 nan 8.300 nan 0.000 0.579 449 S N -1.490 114.337 115.700 0.211 0.000 2.548 449 S HA 0.433 4.903 4.470 -0.001 0.000 0.215 449 S C 1.661 176.277 174.600 0.027 0.000 0.976 449 S CA 0.231 58.523 58.200 0.154 0.000 0.908 449 S CB -0.376 63.005 63.200 0.302 0.000 0.781 449 S HN 0.504 nan 8.310 nan 0.000 0.519 450 G N 2.240 111.006 108.800 -0.056 0.000 2.561 450 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.289 450 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.289 450 G C 0.379 175.242 174.900 -0.062 0.000 1.169 450 G CA 0.448 45.489 45.100 -0.100 0.000 0.980 450 G HN 0.387 nan 8.290 nan 0.000 0.550 451 Q N 1.166 120.940 119.800 -0.043 0.000 2.319 451 Q HA 0.198 4.538 4.340 -0.001 0.000 0.202 451 Q C 1.072 177.069 176.000 -0.005 0.000 0.896 451 Q CA 0.797 56.585 55.803 -0.025 0.000 0.942 451 Q CB 0.175 28.897 28.738 -0.027 0.000 1.083 451 Q HN 0.602 nan 8.270 nan 0.000 0.510 452 T N 3.888 118.441 114.554 -0.002 0.000 2.902 452 T HA 0.109 4.458 4.350 -0.001 0.000 0.301 452 T C -2.435 172.287 174.700 0.036 0.000 1.012 452 T CA -0.837 61.266 62.100 0.006 0.000 1.151 452 T CB 0.480 69.341 68.868 -0.012 0.000 0.946 452 T HN -0.007 nan 8.240 nan 0.000 0.542 453 P HA 0.020 nan 4.420 nan 0.000 0.258 453 P C -0.629 176.713 177.300 0.070 0.000 1.172 453 P CA 0.551 63.680 63.100 0.049 0.000 0.762 453 P CB 0.056 31.782 31.700 0.043 0.000 0.764 454 H N 3.187 122.240 119.070 -0.028 0.000 2.782 454 H HA 0.554 5.110 4.556 -0.001 0.000 0.347 454 H C -0.837 174.440 175.328 -0.084 0.000 1.038 454 H CA -0.892 55.132 56.048 -0.040 0.000 1.255 454 H CB 0.800 30.550 29.762 -0.019 0.000 1.623 454 H HN 0.230 nan 8.280 nan 0.000 0.525 455 I N 4.261 124.935 120.570 0.173 0.000 2.406 455 I HA 0.141 4.311 4.170 -0.001 0.000 0.290 455 I C -0.665 175.357 176.117 -0.158 0.000 0.999 455 I CA -0.710 60.512 61.300 -0.130 0.000 1.124 455 I CB 1.498 39.251 38.000 -0.413 0.000 1.289 455 I HN 0.629 nan 8.210 nan 0.000 0.441 456 H N 6.506 125.387 119.070 -0.314 0.000 2.476 456 H HA 0.498 5.054 4.556 -0.001 0.000 0.328 456 H C -1.692 173.462 175.328 -0.291 0.000 1.073 456 H CA -0.555 55.364 56.048 -0.215 0.000 1.229 456 H CB 0.782 30.465 29.762 -0.131 0.000 1.432 456 H HN 0.288 nan 8.280 nan 0.000 0.477 457 F N 3.799 123.464 119.950 -0.475 0.000 2.347 457 F HA 0.176 4.703 4.527 -0.001 0.000 0.366 457 F C 0.133 175.714 175.800 -0.365 0.000 1.107 457 F CA -0.887 56.908 58.000 -0.341 0.000 1.058 457 F CB 1.020 39.882 39.000 -0.231 0.000 1.236 457 F HN 0.551 nan 8.300 nan 0.000 0.456 458 D N 5.142 125.486 120.400 -0.093 0.000 2.393 458 D HA 0.190 4.830 4.640 -0.001 0.000 0.232 458 D C 0.535 176.914 176.300 0.131 0.000 1.192 458 D CA -0.024 54.009 54.000 0.054 0.000 0.882 458 D CB 0.589 41.525 40.800 0.225 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.694 121.345 120.570 0.134 0.000 3.805 459 I HA 0.376 4.545 4.170 -0.001 0.000 0.337 459 I C 1.442 177.572 176.117 0.022 0.000 1.539 459 I CA -0.669 60.683 61.300 0.085 0.000 1.176 459 I CB 0.660 38.760 38.000 0.166 0.000 1.248 459 I HN 0.156 nan 8.210 nan 0.000 0.437 460 A N 1.705 124.551 122.820 0.043 0.000 1.940 460 A HA -0.012 4.307 4.320 -0.001 0.000 0.219 460 A C 2.193 179.763 177.584 -0.024 0.000 1.176 460 A CA 2.043 54.097 52.037 0.027 0.000 0.631 460 A CB -1.012 18.019 19.000 0.052 0.000 0.814 460 A HN 0.591 nan 8.150 nan 0.000 0.446 461 G N -0.396 108.369 108.800 -0.058 0.000 2.518 461 G HA2 0.015 3.975 3.960 -0.001 0.000 0.213 461 G HA3 0.015 3.975 3.960 -0.001 0.000 0.213 461 G C -0.291 174.489 174.900 -0.200 0.000 1.226 461 G CA 0.955 45.993 45.100 -0.103 0.000 0.822 461 G HN 0.520 nan 8.290 nan 0.000 0.546 462 P HA 0.146 nan 4.420 nan 0.000 0.241 462 P C 1.565 178.565 177.300 -0.499 0.000 1.191 462 P CA 1.171 63.882 63.100 -0.648 0.000 0.771 462 P CB 0.236 31.035 31.700 -1.502 0.000 0.929 463 A N 0.291 122.948 122.820 -0.271 0.000 2.070 463 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 463 A C 1.211 178.683 177.584 -0.186 0.000 1.159 463 A CA 1.510 53.475 52.037 -0.119 0.000 0.656 463 A CB -1.119 17.853 19.000 -0.047 0.000 0.800 463 A HN 0.396 nan 8.150 nan 0.000 0.453 464 T N -4.438 109.978 114.554 -0.229 0.000 2.906 464 T HA 0.575 4.924 4.350 -0.001 0.000 0.295 464 T C -0.631 173.948 174.700 -0.203 0.000 1.061 464 T CA -0.172 61.745 62.100 -0.304 0.000 1.000 464 T CB 1.838 70.458 68.868 -0.413 0.000 1.103 464 T HN 0.080 nan 8.240 nan 0.000 0.486 465 T N 0.938 115.384 114.554 -0.180 0.000 2.876 465 T HA 0.455 4.804 4.350 -0.001 0.000 0.289 465 T C 0.263 174.918 174.700 -0.075 0.000 1.014 465 T CA -0.737 61.297 62.100 -0.109 0.000 0.986 465 T CB 0.973 69.788 68.868 -0.089 0.000 1.021 465 T HN 0.776 nan 8.240 nan 0.000 0.458 466 N N 2.611 121.286 118.700 -0.042 0.000 2.235 466 N HA 0.177 4.917 4.740 -0.001 0.000 0.209 466 N C -0.336 175.174 175.510 -0.002 0.000 1.122 466 N CA -0.337 52.706 53.050 -0.011 0.000 0.845 466 N CB 0.133 38.620 38.487 0.001 0.000 1.004 466 N HN 0.378 nan 8.380 nan 0.000 0.499 467 K N 0.375 120.767 120.400 -0.012 0.000 2.482 467 K HA 0.684 5.004 4.320 -0.001 0.000 0.251 467 K C -1.217 175.378 176.600 -0.009 0.000 0.936 467 K CA -0.600 55.685 56.287 -0.004 0.000 0.791 467 K CB 2.015 34.510 32.500 -0.008 0.000 1.213 467 K HN 0.104 nan 8.250 nan 0.000 0.428 468 A N 2.389 125.216 122.820 0.012 0.000 2.407 468 A HA 0.576 4.896 4.320 -0.001 0.000 0.248 468 A C -0.237 177.352 177.584 0.008 0.000 1.082 468 A CA 0.426 52.476 52.037 0.022 0.000 0.785 468 A CB 0.030 19.060 19.000 0.050 0.000 1.020 468 A HN 0.955 nan 8.150 nan 0.000 0.489 469 S N 0.245 115.937 115.700 -0.013 0.000 2.790 469 S HA 0.459 4.928 4.470 -0.001 0.000 0.292 469 S C 0.486 175.085 174.600 -0.000 0.000 1.197 469 S CA 0.110 58.269 58.200 -0.068 0.000 0.851 469 S CB -0.167 62.831 63.200 -0.338 0.000 1.217 469 S HN 1.291 nan 8.310 nan 0.000 0.526 470 Y N 0.549 120.912 120.300 0.105 0.000 2.569 470 Y HA 0.292 4.842 4.550 -0.001 0.000 0.293 470 Y C 1.283 177.214 175.900 0.052 0.000 1.144 470 Y CA 0.996 59.100 58.100 0.006 0.000 1.321 470 Y CB -1.006 37.277 38.460 -0.294 0.000 0.982 470 Y HN 0.454 nan 8.280 nan 0.000 0.558 471 N N 0.585 119.219 118.700 -0.110 0.000 2.336 471 N HA 0.315 5.055 4.740 -0.001 0.000 0.189 471 N C 0.635 176.171 175.510 0.045 0.000 1.113 471 N CA 0.928 53.983 53.050 0.008 0.000 0.858 471 N CB 0.837 39.271 38.487 -0.088 0.000 0.970 471 N HN 0.637 nan 8.380 nan 0.000 0.471 472 G N 0.225 109.063 108.800 0.063 0.000 2.331 472 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.402 472 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.402 472 G C -3.080 171.877 174.900 0.096 0.000 1.275 472 G CA -0.936 44.234 45.100 0.117 0.000 1.003 472 G HN -0.060 nan 8.290 nan 0.000 0.500 473 P HA 0.339 nan 4.420 nan 0.000 0.279 473 P C -0.201 177.146 177.300 0.078 0.000 1.282 473 P CA -0.358 62.809 63.100 0.113 0.000 0.788 473 P CB 0.570 32.357 31.700 0.146 0.000 1.139 474 K N -0.293 120.145 120.400 0.063 0.000 2.518 474 K HA 0.356 4.676 4.320 -0.001 0.000 0.276 474 K C 0.938 177.553 176.600 0.024 0.000 0.974 474 K CA 1.314 57.620 56.287 0.033 0.000 0.986 474 K CB -0.586 31.944 32.500 0.050 0.000 0.901 474 K HN 0.903 nan 8.250 nan 0.000 0.497 475 G N 1.999 110.751 108.800 -0.080 0.000 2.337 475 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.197 475 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.197 475 G C -2.947 171.707 174.900 -0.409 0.000 1.238 475 G CA -1.073 43.880 45.100 -0.245 0.000 1.119 475 G HN 0.457 nan 8.290 nan 0.000 0.514 476 P HA 0.181 nan 4.420 nan 0.000 0.268 476 P C 0.872 178.043 177.300 -0.216 0.000 1.204 476 P CA 1.273 64.136 63.100 -0.395 0.000 0.768 476 P CB 0.975 32.505 31.700 -0.283 0.000 0.842 477 T N -1.752 112.714 114.554 -0.145 0.000 3.015 477 T HA 0.243 4.592 4.350 -0.001 0.000 0.250 477 T C 1.312 175.993 174.700 -0.032 0.000 1.057 477 T CA 0.633 62.700 62.100 -0.054 0.000 1.066 477 T CB -0.759 68.135 68.868 0.043 0.000 0.959 477 T HN 0.634 nan 8.240 nan 0.000 0.488 478 G N 1.355 110.131 108.800 -0.039 0.000 2.176 478 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.252 478 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.252 478 G C -0.143 174.755 174.900 -0.005 0.000 1.024 478 G CA -0.159 44.914 45.100 -0.045 0.000 0.755 478 G HN 0.606 nan 8.290 nan 0.000 0.507 479 F N 0.166 120.059 119.950 -0.095 0.000 2.602 479 F HA 0.376 4.903 4.527 -0.001 0.000 0.367 479 F C 1.711 177.448 175.800 -0.105 0.000 1.126 479 F CA 1.438 59.392 58.000 -0.078 0.000 1.321 479 F CB 0.372 39.341 39.000 -0.053 0.000 1.094 479 F HN 0.278 nan 8.300 nan 0.000 0.594 480 M N 2.479 121.761 119.600 -0.531 0.000 2.957 480 M HA -0.311 4.169 4.480 -0.001 0.000 0.196 480 M C 1.327 177.429 176.300 -0.329 0.000 0.616 480 M CA 1.313 56.370 55.300 -0.404 0.000 0.750 480 M CB -2.103 30.373 32.600 -0.206 0.000 2.689 480 M HN 0.686 nan 8.290 nan 0.000 0.285 481 I N 0.564 120.971 120.570 -0.272 0.000 2.118 481 I HA -0.228 3.941 4.170 -0.001 0.000 0.241 481 I C -0.549 175.477 176.117 -0.152 0.000 1.070 481 I CA 2.297 63.474 61.300 -0.205 0.000 1.327 481 I CB -1.428 36.481 38.000 -0.151 0.000 1.034 481 I HN 0.248 nan 8.210 nan 0.000 0.405 482 P HA -0.129 nan 4.420 nan 0.000 0.215 482 P C 1.673 178.913 177.300 -0.100 0.000 1.153 482 P CA 1.602 64.642 63.100 -0.099 0.000 0.853 482 P CB -0.133 31.515 31.700 -0.087 0.000 0.788 483 T N -0.167 114.291 114.554 -0.161 0.000 2.674 483 T HA -0.098 4.252 4.350 -0.001 0.000 0.265 483 T C 1.715 176.402 174.700 -0.022 0.000 1.039 483 T CA 1.094 63.120 62.100 -0.123 0.000 1.150 483 T CB -0.701 68.038 68.868 -0.214 0.000 0.864 483 T HN -0.052 nan 8.240 nan 0.000 0.427 484 I N 1.121 121.665 120.570 -0.044 0.000 2.252 484 I HA -0.071 4.099 4.170 -0.001 0.000 0.245 484 I C 2.577 178.794 176.117 0.166 0.000 1.102 484 I CA 0.867 62.218 61.300 0.085 0.000 1.385 484 I CB -1.513 36.498 38.000 0.019 0.000 1.064 484 I HN 0.110 nan 8.210 nan 0.000 0.414 485 V N 0.829 120.775 119.914 0.052 0.000 2.287 485 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 485 V C 2.660 178.789 176.094 0.058 0.000 1.053 485 V CA 1.979 64.305 62.300 0.043 0.000 1.027 485 V CB -0.736 31.083 31.823 -0.006 0.000 0.646 485 V HN 0.377 nan 8.190 nan 0.000 0.447 486 Q N -0.883 118.948 119.800 0.052 0.000 2.124 486 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 486 Q C 1.849 177.904 176.000 0.090 0.000 0.977 486 Q CA 2.359 58.187 55.803 0.042 0.000 0.850 486 Q CB -0.555 28.187 28.738 0.006 0.000 0.901 486 Q HN 0.743 nan 8.270 nan 0.000 0.429 487 W N -0.106 121.181 121.300 -0.023 0.000 2.381 487 W HA -0.074 4.585 4.660 -0.001 0.000 0.301 487 W C 1.357 177.884 176.519 0.013 0.000 1.205 487 W CA 1.308 58.654 57.345 0.002 0.000 1.285 487 W CB -0.179 29.294 29.460 0.022 0.000 1.133 487 W HN 0.190 nan 8.180 nan 0.000 0.521 488 L N 0.707 121.972 121.223 0.071 0.000 2.141 488 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 488 L C 2.356 179.130 176.870 -0.160 0.000 1.094 488 L CA 1.411 56.186 54.840 -0.108 0.000 0.763 488 L CB -0.743 41.363 42.059 0.078 0.000 0.908 488 L HN -0.091 nan 8.230 nan 0.000 0.437 489 K N -0.163 120.183 120.400 -0.090 0.000 2.360 489 K HA -0.159 4.160 4.320 -0.001 0.000 0.201 489 K C 1.475 178.002 176.600 -0.121 0.000 1.046 489 K CA 0.919 57.159 56.287 -0.078 0.000 0.945 489 K CB 0.029 32.508 32.500 -0.035 0.000 0.750 489 K HN 0.435 nan 8.250 nan 0.000 0.464 490 Q N -0.011 119.666 119.800 -0.205 0.000 2.220 490 Q HA 0.064 4.404 4.340 -0.001 0.000 0.205 490 Q C -0.047 175.782 176.000 -0.286 0.000 0.865 490 Q CA -0.093 55.583 55.803 -0.212 0.000 0.960 490 Q CB 0.712 29.336 28.738 -0.190 0.000 1.097 490 Q HN 0.149 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.603 119.800 -0.329 0.000 2.315 491 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 491 Q CA 0.000 55.613 55.803 -0.316 0.000 1.022 491 Q CB 0.000 28.491 28.738 -0.411 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481