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_E 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 0.000 174.579 174.600 -0.036 0.000 1.055 -2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 -2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 -1 N N 0.473 119.150 118.700 -0.038 0.000 2.530 -1 N HA 0.688 5.427 4.740 -0.001 0.000 0.277 -1 N C 1.108 176.566 175.510 -0.086 0.000 1.168 -1 N CA 0.145 53.171 53.050 -0.040 0.000 0.979 -1 N CB 1.131 39.615 38.487 -0.005 0.000 1.141 -1 N HN 0.847 nan 8.380 nan 0.000 0.459 0 A N 1.674 124.429 122.820 -0.108 0.000 1.930 0 A HA 0.079 4.399 4.320 -0.001 0.000 0.215 0 A C 0.435 177.877 177.584 -0.236 0.000 1.176 0 A CA 1.071 52.995 52.037 -0.188 0.000 0.632 0 A CB -0.035 18.860 19.000 -0.175 0.000 0.819 0 A HN 0.524 nan 8.150 nan 0.000 0.445 1 M N -0.547 118.929 119.600 -0.205 0.000 2.528 1 M HA 0.342 4.822 4.480 -0.001 0.000 0.321 1 M C -1.280 174.897 176.300 -0.205 0.000 1.153 1 M CA -0.670 54.447 55.300 -0.306 0.000 0.951 1 M CB 1.257 33.531 32.600 -0.544 0.000 1.705 1 M HN 0.186 nan 8.290 nan 0.000 0.451 2 N N 2.024 120.571 118.700 -0.256 0.000 2.558 2 N HA 0.417 5.156 4.740 -0.001 0.000 0.242 2 N C -1.893 173.520 175.510 -0.161 0.000 0.979 2 N CA -0.148 52.837 53.050 -0.109 0.000 0.931 2 N CB 0.308 38.756 38.487 -0.066 0.000 1.122 2 N HN 0.353 nan 8.380 nan 0.000 0.508 3 F N 2.397 122.353 119.950 0.012 0.000 2.424 3 F HA 0.360 4.887 4.527 -0.001 0.000 0.356 3 F C 0.794 176.616 175.800 0.037 0.000 1.110 3 F CA -0.262 57.742 58.000 0.006 0.000 1.161 3 F CB 0.937 39.904 39.000 -0.054 0.000 1.115 3 F HN 0.086 nan 8.300 nan 0.000 0.507 4 K N 4.153 124.657 120.400 0.174 0.000 2.376 4 K HA 0.522 4.841 4.320 -0.001 0.000 0.257 4 K C -1.460 175.229 176.600 0.149 0.000 0.939 4 K CA -1.010 55.362 56.287 0.141 0.000 0.809 4 K CB 2.416 34.974 32.500 0.097 0.000 1.121 4 K HN 0.379 nan 8.250 nan 0.000 0.425 5 L N 3.724 125.025 121.223 0.130 0.000 2.282 5 L HA 0.344 4.683 4.340 -0.001 0.000 0.288 5 L C -0.234 176.701 176.870 0.108 0.000 1.033 5 L CA 0.188 55.099 54.840 0.119 0.000 0.807 5 L CB 0.717 42.831 42.059 0.091 0.000 1.209 5 L HN 0.625 nan 8.230 nan 0.000 0.423 6 N N 2.629 121.399 118.700 0.115 0.000 2.707 6 N HA -0.274 4.466 4.740 -0.001 0.000 0.253 6 N C -0.341 175.230 175.510 0.102 0.000 0.998 6 N CA 0.663 53.774 53.050 0.101 0.000 0.751 6 N CB -1.135 37.397 38.487 0.076 0.000 0.920 6 N HN 0.746 nan 8.380 nan 0.000 0.539 7 N N -0.196 118.581 118.700 0.128 0.000 2.399 7 N HA 0.091 4.831 4.740 -0.001 0.000 0.250 7 N C 0.126 175.714 175.510 0.131 0.000 1.272 7 N CA 0.114 53.237 53.050 0.122 0.000 0.928 7 N CB 0.595 39.159 38.487 0.128 0.000 1.158 7 N HN 0.188 nan 8.380 nan 0.000 0.463 8 T N 1.985 116.605 114.554 0.110 0.000 2.905 8 T HA -0.015 4.335 4.350 -0.001 0.000 0.299 8 T C 0.257 175.050 174.700 0.155 0.000 1.024 8 T CA -0.425 61.739 62.100 0.107 0.000 1.151 8 T CB -0.196 68.722 68.868 0.084 0.000 0.987 8 T HN 0.218 nan 8.240 nan 0.000 0.535 9 L N 5.465 126.769 121.223 0.135 0.000 2.597 9 L HA 0.131 4.470 4.340 -0.001 0.000 0.271 9 L C 0.917 177.910 176.870 0.204 0.000 1.157 9 L CA 0.643 55.589 54.840 0.177 0.000 0.928 9 L CB 0.152 42.243 42.059 0.054 0.000 1.216 9 L HN 0.706 nan 8.230 nan 0.000 0.481 10 S N 3.354 119.233 115.700 0.299 0.000 2.508 10 S HA 0.196 4.666 4.470 -0.001 0.000 0.284 10 S C 1.161 175.894 174.600 0.222 0.000 1.192 10 S CA -0.551 57.771 58.200 0.202 0.000 1.070 10 S CB 0.685 63.965 63.200 0.134 0.000 1.004 10 S HN 0.708 nan 8.310 nan 0.000 0.493 11 N N 2.071 120.857 118.700 0.143 0.000 2.459 11 N HA -0.065 4.674 4.740 -0.001 0.000 0.181 11 N C 1.640 177.205 175.510 0.091 0.000 1.046 11 N CA 0.851 53.975 53.050 0.124 0.000 0.904 11 N CB 0.124 38.659 38.487 0.081 0.000 0.964 11 N HN 0.820 nan 8.380 nan 0.000 0.444 12 E N 0.007 120.250 120.200 0.071 0.000 2.276 12 E HA 0.002 4.352 4.350 -0.001 0.000 0.193 12 E C 0.189 176.797 176.600 0.013 0.000 0.983 12 E CA 0.146 56.563 56.400 0.029 0.000 0.861 12 E CB 0.081 29.790 29.700 0.016 0.000 0.817 12 E HN 0.287 nan 8.360 nan 0.000 0.485 13 I N 4.045 124.630 120.570 0.024 0.000 2.517 13 I HA -0.029 4.140 4.170 -0.001 0.000 0.285 13 I C 0.192 176.362 176.117 0.089 0.000 1.106 13 I CA -0.187 61.092 61.300 -0.035 0.000 1.402 13 I CB 0.245 38.063 38.000 -0.304 0.000 1.399 13 I HN 0.180 nan 8.210 nan 0.000 0.535 14 N N 3.408 122.125 118.700 0.028 0.000 2.433 14 N HA 0.108 4.847 4.740 -0.001 0.000 0.270 14 N C -0.627 174.987 175.510 0.172 0.000 1.354 14 N CA -0.431 52.584 53.050 -0.059 0.000 0.889 14 N CB 0.666 39.013 38.487 -0.233 0.000 1.285 14 N HN 0.374 nan 8.380 nan 0.000 0.503 15 T N 0.838 115.543 114.554 0.251 0.000 2.861 15 T HA 0.575 4.925 4.350 -0.001 0.000 0.287 15 T C -1.124 173.718 174.700 0.238 0.000 1.003 15 T CA -0.562 61.669 62.100 0.218 0.000 0.977 15 T CB 2.131 71.064 68.868 0.108 0.000 0.996 15 T HN 0.161 nan 8.240 nan 0.000 0.448 16 L N 3.376 124.696 121.223 0.162 0.000 2.436 16 L HA 0.702 5.041 4.340 -0.001 0.000 0.268 16 L C -1.659 175.215 176.870 0.006 0.000 0.974 16 L CA -0.636 54.220 54.840 0.026 0.000 0.826 16 L CB 1.402 43.330 42.059 -0.219 0.000 1.291 16 L HN 0.676 nan 8.230 nan 0.000 0.406 17 I N 6.087 126.682 120.570 0.042 0.000 2.389 17 I HA 0.509 4.679 4.170 -0.001 0.000 0.288 17 I C -0.738 175.431 176.117 0.087 0.000 0.999 17 I CA -0.356 60.993 61.300 0.081 0.000 1.129 17 I CB 1.536 39.635 38.000 0.164 0.000 1.288 17 I HN 0.446 nan 8.210 nan 0.000 0.444 18 I N 4.590 125.154 120.570 -0.010 0.000 2.582 18 I HA 0.470 4.639 4.170 -0.001 0.000 0.292 18 I C 0.398 176.337 176.117 -0.297 0.000 1.066 18 I CA -0.702 60.532 61.300 -0.110 0.000 1.053 18 I CB 2.208 40.079 38.000 -0.216 0.000 1.241 18 I HN 0.599 nan 8.210 nan 0.000 0.421 19 G N 6.354 114.709 108.800 -0.741 0.000 2.372 19 G HA2 0.580 4.540 3.960 -0.001 0.000 0.283 19 G HA3 0.580 4.540 3.960 -0.001 0.000 0.283 19 G C -0.535 174.027 174.900 -0.564 0.000 1.177 19 G CA -0.267 44.218 45.100 -1.024 0.000 0.842 19 G HN 0.341 nan 8.290 nan 0.000 0.503 20 I N 4.426 124.754 120.570 -0.404 0.000 2.382 20 I HA 0.339 4.508 4.170 -0.001 0.000 0.286 20 I C -2.181 173.792 176.117 -0.240 0.000 1.002 20 I CA -2.812 58.316 61.300 -0.286 0.000 1.135 20 I CB 1.762 39.608 38.000 -0.257 0.000 1.288 20 I HN 0.305 nan 8.210 nan 0.000 0.448 21 P HA 0.284 nan 4.420 nan 0.000 0.281 21 P C 0.579 177.779 177.300 -0.167 0.000 1.281 21 P CA -0.384 62.621 63.100 -0.158 0.000 0.811 21 P CB 1.696 33.334 31.700 -0.104 0.000 1.154 22 E N -0.700 119.388 120.200 -0.187 0.000 2.110 22 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 22 E C 0.035 176.336 176.600 -0.499 0.000 0.988 22 E CA 1.036 57.237 56.400 -0.331 0.000 0.804 22 E CB 0.018 29.506 29.700 -0.354 0.000 0.745 22 E HN 0.454 nan 8.360 nan 0.000 0.458 23 H N -0.120 118.917 119.070 -0.055 0.000 2.800 23 H HA 0.154 4.709 4.556 -0.001 0.000 0.322 23 H C 0.591 175.897 175.328 -0.037 0.000 0.979 23 H CA -0.309 55.715 56.048 -0.039 0.000 1.277 23 H CB 1.629 31.377 29.762 -0.023 0.000 1.484 23 H HN 0.098 nan 8.280 nan 0.000 0.512 24 L N 2.293 123.543 121.223 0.045 0.000 2.201 24 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 24 L C 1.841 178.726 176.870 0.025 0.000 1.105 24 L CA 1.049 55.891 54.840 0.004 0.000 0.775 24 L CB -0.113 41.930 42.059 -0.027 0.000 0.913 24 L HN 0.554 nan 8.230 nan 0.000 0.440 25 N N -1.374 117.356 118.700 0.050 0.000 2.512 25 N HA -0.186 4.554 4.740 -0.001 0.000 0.183 25 N C 1.563 177.100 175.510 0.045 0.000 1.073 25 N CA 0.656 53.727 53.050 0.035 0.000 0.911 25 N CB -0.312 38.190 38.487 0.024 0.000 0.964 25 N HN 0.277 nan 8.380 nan 0.000 0.447 26 Q N -0.070 119.778 119.800 0.081 0.000 2.378 26 Q HA 0.158 4.497 4.340 -0.001 0.000 0.205 26 Q C 0.322 176.373 176.000 0.085 0.000 0.954 26 Q CA 0.379 56.256 55.803 0.123 0.000 0.901 26 Q CB 0.237 29.102 28.738 0.211 0.000 0.981 26 Q HN 0.502 nan 8.270 nan 0.000 0.483 27 L N 1.109 122.358 121.223 0.044 0.000 2.375 27 L HA 0.203 4.543 4.340 -0.001 0.000 0.268 27 L C 0.469 177.342 176.870 0.004 0.000 1.058 27 L CA -0.799 54.050 54.840 0.015 0.000 0.803 27 L CB 0.874 42.929 42.059 -0.007 0.000 1.212 27 L HN -0.075 nan 8.230 nan 0.000 0.451 28 E N 1.635 121.834 120.200 -0.001 0.000 2.414 28 E HA -0.032 4.317 4.350 -0.001 0.000 0.263 28 E C -0.197 176.406 176.600 0.005 0.000 1.000 28 E CA 0.110 56.511 56.400 0.001 0.000 0.914 28 E CB 0.419 30.120 29.700 0.003 0.000 0.948 28 E HN 0.218 nan 8.360 nan 0.000 0.444 29 R N 4.107 124.611 120.500 0.007 0.000 2.501 29 R HA -0.022 4.318 4.340 -0.001 0.000 0.319 29 R C -0.217 176.093 176.300 0.016 0.000 0.913 29 R CA 0.160 56.266 56.100 0.010 0.000 1.104 29 R CB -0.251 30.056 30.300 0.011 0.000 0.901 29 R HN 0.548 nan 8.270 nan 0.000 0.407 30 I N 3.779 124.357 120.570 0.012 0.000 2.598 30 I HA -0.009 4.161 4.170 -0.001 0.000 0.284 30 I C 0.334 176.478 176.117 0.044 0.000 1.140 30 I CA 0.551 61.863 61.300 0.019 0.000 1.420 30 I CB 0.785 38.781 38.000 -0.007 0.000 1.387 30 I HN 0.619 nan 8.210 nan 0.000 0.553 31 S N 6.571 122.305 115.700 0.058 0.000 2.547 31 S HA 0.664 5.133 4.470 -0.001 0.000 0.281 31 S C -0.922 173.745 174.600 0.112 0.000 1.118 31 S CA -0.803 57.440 58.200 0.072 0.000 0.947 31 S CB 1.964 65.187 63.200 0.038 0.000 1.053 31 S HN 0.416 nan 8.310 nan 0.000 0.482 32 F N 3.736 123.646 119.950 -0.066 0.000 2.522 32 F HA 0.564 5.091 4.527 -0.001 0.000 0.324 32 F C 1.006 176.695 175.800 -0.185 0.000 1.077 32 F CA -0.462 57.455 58.000 -0.139 0.000 0.944 32 F CB 1.199 40.117 39.000 -0.138 0.000 1.175 32 F HN 1.013 nan 8.300 nan 0.000 0.468 33 N N 1.918 119.897 118.700 -1.201 0.000 2.255 33 N HA -0.318 4.422 4.740 -0.001 0.000 0.167 33 N C -0.087 174.888 175.510 -0.892 0.000 0.511 33 N CA 2.191 54.597 53.050 -1.074 0.000 1.462 33 N CB -1.013 36.931 38.487 -0.906 0.000 1.370 33 N HN 0.838 nan 8.380 nan 0.000 0.407 34 H N -0.287 118.651 119.070 -0.220 0.000 2.885 34 H HA 0.439 4.994 4.556 -0.001 0.000 0.237 34 H C -0.719 174.568 175.328 -0.068 0.000 1.229 34 H CA -0.095 55.884 56.048 -0.114 0.000 0.947 34 H CB 0.347 30.054 29.762 -0.092 0.000 2.223 34 H HN 0.189 nan 8.280 nan 0.000 0.628 35 I N 1.300 121.872 120.570 0.002 0.000 2.498 35 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 35 I C 0.210 176.356 176.117 0.048 0.000 1.032 35 I CA -0.560 60.758 61.300 0.031 0.000 1.073 35 I CB 2.303 40.319 38.000 0.027 0.000 1.251 35 I HN -0.009 nan 8.210 nan 0.000 0.426 36 D N 6.738 127.165 120.400 0.046 0.000 2.358 36 D HA 0.159 4.798 4.640 -0.001 0.000 0.258 36 D C 0.682 177.023 176.300 0.070 0.000 1.223 36 D CA 0.096 54.127 54.000 0.051 0.000 0.886 36 D CB 0.895 41.715 40.800 0.035 0.000 1.120 36 D HN 0.574 nan 8.370 nan 0.000 0.482 37 I N 0.719 121.349 120.570 0.101 0.000 3.941 37 I HA 0.087 4.257 4.170 -0.001 0.000 0.335 37 I C 1.308 177.496 176.117 0.119 0.000 1.402 37 I CA -0.524 60.870 61.300 0.156 0.000 1.112 37 I CB 0.305 38.481 38.000 0.292 0.000 1.043 37 I HN 0.046 nan 8.210 nan 0.000 0.395 38 T N 2.113 116.704 114.554 0.061 0.000 2.684 38 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 38 T C 1.689 176.404 174.700 0.025 0.000 1.036 38 T CA 2.422 64.539 62.100 0.028 0.000 1.148 38 T CB -0.281 68.596 68.868 0.014 0.000 0.863 38 T HN 0.746 nan 8.240 nan 0.000 0.436 39 E N 1.819 122.037 120.200 0.029 0.000 2.285 39 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 39 E C 2.188 178.807 176.600 0.031 0.000 0.997 39 E CA 1.218 57.627 56.400 0.016 0.000 0.845 39 E CB -0.292 29.411 29.700 0.005 0.000 0.782 39 E HN 0.592 nan 8.360 nan 0.000 0.491 40 S N 1.214 116.958 115.700 0.074 0.000 2.414 40 S HA -0.036 4.433 4.470 -0.001 0.000 0.227 40 S C 2.060 176.748 174.600 0.146 0.000 1.022 40 S CA 0.456 58.727 58.200 0.119 0.000 0.958 40 S CB -0.493 62.804 63.200 0.161 0.000 0.797 40 S HN 0.258 nan 8.310 nan 0.000 0.493 41 L N 0.991 122.277 121.223 0.106 0.000 2.156 41 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 41 L C 2.934 179.783 176.870 -0.035 0.000 1.095 41 L CA 1.452 56.291 54.840 -0.002 0.000 0.770 41 L CB -0.484 41.529 42.059 -0.076 0.000 0.914 41 L HN 0.324 nan 8.230 nan 0.000 0.439 42 E N 0.557 120.746 120.200 -0.018 0.000 2.106 42 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 42 E C 2.287 178.876 176.600 -0.019 0.000 0.984 42 E CA 1.250 57.631 56.400 -0.031 0.000 0.806 42 E CB 0.097 29.781 29.700 -0.028 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 R N -0.422 120.076 120.500 -0.003 0.000 2.090 43 R HA 0.009 4.349 4.340 -0.001 0.000 0.228 43 R C 2.437 178.751 176.300 0.023 0.000 1.110 43 R CA 1.149 57.257 56.100 0.013 0.000 0.973 43 R CB -0.255 30.054 30.300 0.014 0.000 0.869 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.638 121.865 121.223 0.008 0.000 2.093 44 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 44 L C 2.576 179.387 176.870 -0.098 0.000 1.085 44 L CA 1.258 56.086 54.840 -0.020 0.000 0.755 44 L CB -0.331 41.724 42.059 -0.007 0.000 0.904 44 L HN 0.132 nan 8.230 nan 0.000 0.435 45 K N -0.457 119.870 120.400 -0.122 0.000 2.097 45 K HA -0.244 4.076 4.320 -0.001 0.000 0.205 45 K C 2.188 178.647 176.600 -0.236 0.000 1.050 45 K CA 1.374 57.545 56.287 -0.193 0.000 0.938 45 K CB -0.046 32.355 32.500 -0.166 0.000 0.718 45 K HN 0.256 nan 8.250 nan 0.000 0.442 46 H N 0.305 119.226 119.070 -0.248 0.000 2.423 46 H HA 0.022 4.577 4.556 -0.001 0.000 0.297 46 H C 1.367 176.467 175.328 -0.381 0.000 1.075 46 H CA 1.590 57.462 56.048 -0.293 0.000 1.342 46 H CB 0.334 30.000 29.762 -0.160 0.000 1.395 46 H HN 0.265 nan 8.280 nan 0.000 0.530 47 Q N -0.693 118.984 119.800 -0.205 0.000 2.403 47 Q HA 0.026 4.365 4.340 -0.001 0.000 0.203 47 Q C -0.323 175.618 176.000 -0.098 0.000 0.932 47 Q CA 0.508 56.227 55.803 -0.140 0.000 0.945 47 Q CB 0.301 29.032 28.738 -0.011 0.000 1.045 47 Q HN 0.710 nan 8.270 nan 0.000 0.511 48 H N -2.646 116.366 119.070 -0.097 0.000 2.958 48 H HA -0.208 4.348 4.556 -0.001 0.000 0.274 48 H C 0.772 176.060 175.328 -0.066 0.000 1.184 48 H CA 0.772 56.761 56.048 -0.097 0.000 1.143 48 H CB -1.826 27.897 29.762 -0.065 0.000 1.297 48 H HN 0.300 nan 8.280 nan 0.000 0.356 49 I N 0.077 120.642 120.570 -0.007 0.000 2.406 49 I HA -0.038 4.132 4.170 -0.001 0.000 0.249 49 I C 1.445 177.520 176.117 -0.071 0.000 1.122 49 I CA 1.243 62.550 61.300 0.013 0.000 1.431 49 I CB 0.133 38.144 38.000 0.019 0.000 1.087 49 I HN 0.289 nan 8.210 nan 0.000 0.424 50 I N -2.268 118.130 120.570 -0.287 0.000 3.067 50 I HA 0.880 5.050 4.170 -0.001 0.000 0.312 50 I C -0.088 175.434 176.117 -0.991 0.000 1.073 50 I CA -0.746 60.128 61.300 -0.711 0.000 1.016 50 I CB 1.930 39.678 38.000 -0.420 0.000 1.227 50 I HN -0.112 nan 8.210 nan 0.000 0.456 51 G N 0.650 108.534 108.800 -1.527 0.000 2.721 51 G HA2 0.467 4.426 3.960 -0.001 0.000 0.296 51 G HA3 0.467 4.426 3.960 -0.001 0.000 0.296 51 G C -0.357 174.322 174.900 -0.369 0.000 1.383 51 G CA -0.010 44.616 45.100 -0.791 0.000 0.788 51 G HN 0.875 nan 8.290 nan 0.000 0.500 52 S N -1.368 114.242 115.700 -0.150 0.000 2.603 52 S HA 0.248 4.717 4.470 -0.001 0.000 0.232 52 S C 0.697 175.275 174.600 -0.036 0.000 1.016 52 S CA 0.000 58.136 58.200 -0.108 0.000 0.976 52 S CB 0.070 63.178 63.200 -0.153 0.000 0.921 52 S HN 0.532 nan 8.310 nan 0.000 0.516 53 K N 2.670 123.095 120.400 0.041 0.000 2.491 53 K HA 0.092 4.412 4.320 -0.001 0.000 0.279 53 K C -0.467 176.140 176.600 0.012 0.000 1.026 53 K CA -0.079 56.228 56.287 0.033 0.000 1.070 53 K CB 0.277 32.817 32.500 0.067 0.000 0.887 53 K HN 0.155 nan 8.250 nan 0.000 0.481 54 V N 4.655 124.555 119.914 -0.023 0.000 2.506 54 V HA -0.037 4.082 4.120 -0.001 0.000 0.296 54 V C 1.484 177.568 176.094 -0.017 0.000 1.004 54 V CA 1.458 63.728 62.300 -0.050 0.000 1.150 54 V CB -0.045 31.737 31.823 -0.069 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.626 112.410 108.800 -0.026 0.000 2.159 55 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.256 55 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.256 55 G C 0.296 175.275 174.900 0.131 0.000 0.977 55 G CA 0.465 45.611 45.100 0.077 0.000 0.652 55 G HN 0.743 nan 8.290 nan 0.000 0.531 56 K N 0.680 121.082 120.400 0.004 0.000 2.234 56 K HA 0.534 4.854 4.320 -0.001 0.000 0.282 56 K C 0.424 176.892 176.600 -0.219 0.000 1.039 56 K CA -0.866 55.335 56.287 -0.142 0.000 0.928 56 K CB 0.256 32.650 32.500 -0.177 0.000 1.039 56 K HN 0.045 nan 8.250 nan 0.000 0.470 57 I N 5.418 125.768 120.570 -0.367 0.000 2.331 57 I HA 0.178 4.347 4.170 -0.001 0.000 0.292 57 I C -0.598 175.197 176.117 -0.536 0.000 0.998 57 I CA -0.416 60.647 61.300 -0.397 0.000 1.267 57 I CB 0.316 37.993 38.000 -0.538 0.000 1.386 57 I HN 0.555 nan 8.210 nan 0.000 0.476 58 Y N 3.498 123.659 120.300 -0.232 0.000 2.409 58 Y HA 0.520 5.069 4.550 -0.001 0.000 0.343 58 Y C 0.680 176.477 175.900 -0.171 0.000 0.973 58 Y CA -0.802 57.195 58.100 -0.172 0.000 1.064 58 Y CB 2.132 40.517 38.460 -0.124 0.000 1.207 58 Y HN 0.569 nan 8.280 nan 0.000 0.452 59 T N -1.125 113.447 114.554 0.030 0.000 2.893 59 T HA 0.801 5.151 4.350 -0.001 0.000 0.291 59 T C -0.602 174.142 174.700 0.073 0.000 1.028 59 T CA -0.780 61.343 62.100 0.038 0.000 0.995 59 T CB 2.109 71.016 68.868 0.064 0.000 1.051 59 T HN 0.662 nan 8.240 nan 0.000 0.470 60 T N 0.086 114.687 114.554 0.078 0.000 2.840 60 T HA 0.636 4.985 4.350 -0.001 0.000 0.317 60 T C -1.017 173.768 174.700 0.142 0.000 1.401 60 T CA -0.265 61.895 62.100 0.101 0.000 1.028 60 T CB 1.195 70.120 68.868 0.094 0.000 1.317 60 T HN 1.232 nan 8.240 nan 0.000 0.495 61 A N 2.683 125.591 122.820 0.147 0.000 2.488 61 A HA 0.628 4.947 4.320 -0.001 0.000 0.249 61 A C -0.855 176.888 177.584 0.266 0.000 1.083 61 A CA -0.033 52.108 52.037 0.174 0.000 0.768 61 A CB -0.411 18.660 19.000 0.118 0.000 1.017 61 A HN 0.729 nan 8.150 nan 0.000 0.496 62 F N 2.142 122.150 119.950 0.097 0.000 2.579 62 F HA 0.375 4.902 4.527 -0.001 0.000 0.325 62 F C -1.129 174.760 175.800 0.148 0.000 1.162 62 F CA -1.148 56.908 58.000 0.093 0.000 0.946 62 F CB 1.787 40.824 39.000 0.061 0.000 1.211 62 F HN 0.524 nan 8.300 nan 0.000 0.447 63 D N 4.733 124.934 120.400 -0.332 0.000 2.313 63 D HA 0.346 4.985 4.640 -0.001 0.000 0.239 63 D C -0.934 175.121 176.300 -0.409 0.000 1.142 63 D CA 0.377 54.244 54.000 -0.223 0.000 0.847 63 D CB 1.991 42.710 40.800 -0.135 0.000 1.082 63 D HN 0.310 nan 8.370 nan 0.000 0.480 64 V N 4.543 124.396 119.914 -0.102 0.000 2.443 64 V HA 0.262 4.381 4.120 -0.001 0.000 0.293 64 V C 0.022 176.171 176.094 0.093 0.000 1.021 64 V CA -0.066 62.210 62.300 -0.039 0.000 0.848 64 V CB 0.454 32.315 31.823 0.063 0.000 0.998 64 V HN 0.768 nan 8.190 nan 0.000 0.424 65 Q N 3.060 122.881 119.800 0.034 0.000 1.555 65 Q HA -0.265 4.075 4.340 -0.001 0.000 0.344 65 Q C 0.579 176.610 176.000 0.051 0.000 0.887 65 Q CA 1.746 57.577 55.803 0.047 0.000 0.829 65 Q CB -1.173 27.606 28.738 0.069 0.000 3.625 65 Q HN 0.854 nan 8.270 nan 0.000 0.622 66 D N 0.305 120.747 120.400 0.069 0.000 2.149 66 D HA -0.040 4.600 4.640 -0.001 0.000 0.206 66 D C 0.406 176.746 176.300 0.066 0.000 0.967 66 D CA 0.933 54.965 54.000 0.053 0.000 0.848 66 D CB 0.161 40.987 40.800 0.044 0.000 0.998 66 D HN 0.282 nan 8.370 nan 0.000 0.474 67 Q N 0.600 120.466 119.800 0.109 0.000 2.311 67 Q HA 0.091 4.430 4.340 -0.001 0.000 0.272 67 Q C -0.846 175.213 176.000 0.099 0.000 1.012 67 Q CA 0.203 56.043 55.803 0.061 0.000 0.891 67 Q CB 0.792 29.545 28.738 0.025 0.000 1.201 67 Q HN -0.032 nan 8.270 nan 0.000 0.391 68 T N 4.423 118.979 114.554 0.004 0.000 2.780 68 T HA 0.266 4.615 4.350 -0.001 0.000 0.294 68 T C -1.026 173.675 174.700 0.001 0.000 0.949 68 T CA -0.034 62.101 62.100 0.059 0.000 1.074 68 T CB 0.125 69.014 68.868 0.035 0.000 0.910 68 T HN 0.343 nan 8.240 nan 0.000 0.501 69 Y N 1.323 121.702 120.300 0.131 0.000 2.457 69 Y HA 0.455 5.004 4.550 -0.001 0.000 0.333 69 Y C 0.805 176.795 175.900 0.150 0.000 1.119 69 Y CA -1.248 56.945 58.100 0.156 0.000 1.143 69 Y CB 1.260 39.837 38.460 0.195 0.000 1.230 69 Y HN 0.424 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 0.324 4.663 4.340 -0.001 0.000 0.340 70 R C -1.463 174.946 176.300 0.183 0.000 1.076 70 R CA -0.635 55.581 56.100 0.193 0.000 0.920 70 R CB 0.006 30.391 30.300 0.142 0.000 1.062 70 R HN 0.606 nan 8.270 nan 0.000 0.469 71 L N 6.749 128.055 121.223 0.138 0.000 2.276 71 L HA 0.410 4.749 4.340 -0.001 0.000 0.286 71 L C -0.860 176.012 176.870 0.004 0.000 1.061 71 L CA -0.080 54.763 54.840 0.006 0.000 0.807 71 L CB 1.145 43.113 42.059 -0.151 0.000 1.177 71 L HN 0.587 nan 8.230 nan 0.000 0.429 72 I N 4.665 125.232 120.570 -0.005 0.000 2.362 72 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 72 I C -0.157 175.931 176.117 -0.048 0.000 0.994 72 I CA -0.240 61.059 61.300 -0.001 0.000 1.158 72 I CB 1.664 39.715 38.000 0.085 0.000 1.315 72 I HN 0.523 nan 8.210 nan 0.000 0.451 73 T N 5.864 120.380 114.554 -0.064 0.000 2.797 73 T HA 0.449 4.798 4.350 -0.001 0.000 0.279 73 T C -0.850 173.829 174.700 -0.034 0.000 0.991 73 T CA -0.400 61.660 62.100 -0.068 0.000 0.979 73 T CB 1.951 70.778 68.868 -0.069 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.668 123.533 119.914 -0.081 0.000 2.487 74 V HA 0.807 4.927 4.120 -0.001 0.000 0.298 74 V C 0.440 176.456 176.094 -0.129 0.000 1.028 74 V CA -0.415 61.837 62.300 -0.079 0.000 0.860 74 V CB 1.388 33.164 31.823 -0.079 0.000 0.991 74 V HN 0.973 nan 8.190 nan 0.000 0.427 75 G N 5.139 113.912 108.800 -0.045 0.000 2.441 75 G HA2 0.413 4.372 3.960 -0.001 0.000 0.243 75 G HA3 0.413 4.372 3.960 -0.001 0.000 0.243 75 G C 0.285 175.097 174.900 -0.146 0.000 1.281 75 G CA -0.315 44.740 45.100 -0.074 0.000 0.854 75 G HN 0.863 nan 8.290 nan 0.000 0.560 76 L N 1.789 122.906 121.223 -0.176 0.000 2.701 76 L HA 0.333 4.673 4.340 -0.001 0.000 0.238 76 L C 1.678 178.469 176.870 -0.132 0.000 1.106 76 L CA 0.386 55.115 54.840 -0.184 0.000 0.898 76 L CB -0.500 41.420 42.059 -0.232 0.000 1.188 76 L HN 0.965 nan 8.230 nan 0.000 0.508 77 G N 1.337 110.067 108.800 -0.117 0.000 2.598 77 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.244 77 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.244 77 G C -0.193 174.645 174.900 -0.105 0.000 1.302 77 G CA -0.287 44.753 45.100 -0.100 0.000 0.903 77 G HN 0.240 nan 8.290 nan 0.000 0.575 78 N N 0.863 119.509 118.700 -0.090 0.000 2.442 78 N HA 0.260 4.999 4.740 -0.001 0.000 0.265 78 N C 1.811 177.257 175.510 -0.107 0.000 1.138 78 N CA 0.005 53.004 53.050 -0.085 0.000 0.956 78 N CB 0.804 39.249 38.487 -0.069 0.000 1.067 78 N HN 0.475 nan 8.380 nan 0.000 0.474 79 L N 3.652 124.806 121.223 -0.116 0.000 2.275 79 L HA -0.114 4.226 4.340 -0.001 0.000 0.215 79 L C 2.063 178.761 176.870 -0.285 0.000 1.119 79 L CA 0.966 55.742 54.840 -0.107 0.000 0.790 79 L CB -0.055 42.035 42.059 0.051 0.000 0.919 79 L HN 0.517 nan 8.230 nan 0.000 0.443 80 K N -0.299 119.792 120.400 -0.515 0.000 2.057 80 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 80 K C 1.256 177.725 176.600 -0.218 0.000 1.050 80 K CA 1.714 57.660 56.287 -0.567 0.000 0.935 80 K CB -0.202 32.006 32.500 -0.486 0.000 0.715 80 K HN 0.339 nan 8.250 nan 0.000 0.439 81 T N -0.768 113.699 114.554 -0.145 0.000 3.256 81 T HA 0.242 4.591 4.350 -0.001 0.000 0.249 81 T C -0.177 174.494 174.700 -0.049 0.000 0.975 81 T CA -0.643 61.414 62.100 -0.072 0.000 1.011 81 T CB -0.044 68.790 68.868 -0.057 0.000 1.127 81 T HN -0.026 nan 8.240 nan 0.000 0.543 82 R N 2.283 122.759 120.500 -0.039 0.000 2.215 82 R HA 0.440 4.780 4.340 -0.001 0.000 0.337 82 R C 0.288 176.595 176.300 0.012 0.000 1.010 82 R CA -0.245 55.842 56.100 -0.023 0.000 0.871 82 R CB 0.574 30.861 30.300 -0.022 0.000 1.134 82 R HN 0.575 nan 8.270 nan 0.000 0.477 83 S N 2.963 118.670 115.700 0.011 0.000 2.655 83 S HA -0.004 4.465 4.470 -0.001 0.000 0.265 83 S C 0.923 175.571 174.600 0.081 0.000 1.240 83 S CA -0.625 57.608 58.200 0.055 0.000 0.986 83 S CB 0.544 63.774 63.200 0.050 0.000 0.985 83 S HN 0.695 nan 8.310 nan 0.000 0.562 84 Y N 0.513 120.818 120.300 0.009 0.000 2.242 84 Y HA -0.109 4.440 4.550 -0.001 0.000 0.291 84 Y C 2.795 178.695 175.900 0.001 0.000 1.137 84 Y CA 2.103 60.215 58.100 0.019 0.000 1.181 84 Y CB -0.436 38.040 38.460 0.026 0.000 0.989 84 Y HN 0.878 nan 8.280 nan 0.000 0.527 85 Q N 0.048 119.843 119.800 -0.007 0.000 2.096 85 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 85 Q C 1.596 177.423 176.000 -0.289 0.000 0.982 85 Q CA 2.020 57.749 55.803 -0.124 0.000 0.850 85 Q CB -0.153 28.583 28.738 -0.003 0.000 0.901 85 Q HN 0.480 nan 8.270 nan 0.000 0.422 86 D N 0.165 120.448 120.400 -0.195 0.000 2.123 86 D HA -0.199 4.441 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 1.461 55.329 54.000 -0.220 0.000 0.833 86 D CB -0.240 40.484 40.800 -0.127 0.000 0.954 86 D HN 0.386 nan 8.370 nan 0.000 0.455 87 M N 0.007 119.478 119.600 -0.215 0.000 2.108 87 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 87 M C 2.339 178.545 176.300 -0.156 0.000 1.066 87 M CA 1.052 56.253 55.300 -0.165 0.000 1.107 87 M CB -0.213 32.352 32.600 -0.059 0.000 1.356 87 M HN -0.003 nan 8.290 nan 0.000 0.406 88 L N -0.274 120.759 121.223 -0.316 0.000 2.093 88 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 88 L C 2.573 179.239 176.870 -0.339 0.000 1.085 88 L CA 1.232 55.928 54.840 -0.240 0.000 0.755 88 L CB -0.632 41.272 42.059 -0.258 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 -0.137 4.182 4.320 -0.001 0.000 0.205 89 K C 2.081 178.401 176.600 -0.468 0.000 1.050 89 K CA 1.113 56.890 56.287 -0.851 0.000 0.938 89 K CB 0.020 32.011 32.500 -0.848 0.000 0.718 89 K HN 0.185 nan 8.250 nan 0.000 0.442 90 I N -0.506 119.863 120.570 -0.335 0.000 2.133 90 I HA -0.271 3.899 4.170 -0.001 0.000 0.238 90 I C 1.949 177.909 176.117 -0.261 0.000 1.074 90 I CA 1.512 62.633 61.300 -0.298 0.000 1.342 90 I CB -0.309 37.452 38.000 -0.399 0.000 1.053 90 I HN 0.306 nan 8.210 nan 0.000 0.404 91 W N 0.690 121.911 121.300 -0.131 0.000 2.388 91 W HA -0.071 4.588 4.660 -0.001 0.000 0.294 91 W C 2.591 179.054 176.519 -0.093 0.000 1.212 91 W CA 0.856 58.075 57.345 -0.210 0.000 1.271 91 W CB -0.861 28.578 29.460 -0.036 0.000 1.126 91 W HN 0.128 nan 8.180 nan 0.000 0.535 92 G N -0.173 108.760 108.800 0.221 0.000 2.480 92 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.216 92 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.216 92 G C 0.954 176.014 174.900 0.266 0.000 1.200 92 G CA 1.455 46.707 45.100 0.252 0.000 0.782 92 G HN 0.394 nan 8.290 nan 0.000 0.554 93 H N -0.716 118.443 119.070 0.148 0.000 2.421 93 H HA -0.007 4.549 4.556 -0.001 0.000 0.298 93 H C 2.437 177.828 175.328 0.105 0.000 1.087 93 H CA 0.617 56.736 56.048 0.117 0.000 1.330 93 H CB 0.090 29.882 29.762 0.049 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.200 121.504 121.223 0.135 0.000 1.976 94 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 94 L C 1.629 178.581 176.870 0.137 0.000 1.071 94 L CA 1.606 56.467 54.840 0.035 0.000 0.746 94 L CB -0.621 41.323 42.059 -0.192 0.000 0.890 94 L HN 0.075 nan 8.230 nan 0.000 0.432 95 F N -0.058 120.050 119.950 0.265 0.000 2.216 95 F HA -0.158 4.369 4.527 -0.001 0.000 0.300 95 F C 2.620 178.527 175.800 0.179 0.000 1.085 95 F CA 1.213 59.334 58.000 0.202 0.000 1.326 95 F CB -0.984 38.122 39.000 0.177 0.000 1.027 95 F HN 0.258 nan 8.300 nan 0.000 0.497 96 Q N -1.405 118.619 119.800 0.373 0.000 2.079 96 Q HA -0.238 4.101 4.340 -0.001 0.000 0.200 96 Q C 2.081 178.231 176.000 0.250 0.000 0.974 96 Q CA 1.689 57.661 55.803 0.282 0.000 0.840 96 Q CB -0.495 28.412 28.738 0.282 0.000 0.898 96 Q HN 0.509 nan 8.270 nan 0.000 0.430 97 Y N 1.006 121.397 120.300 0.151 0.000 2.163 97 Y HA -0.237 4.313 4.550 -0.001 0.000 0.288 97 Y C 1.900 177.878 175.900 0.131 0.000 1.136 97 Y CA 1.110 59.275 58.100 0.109 0.000 1.147 97 Y CB -0.024 38.479 38.460 0.071 0.000 0.987 97 Y HN 0.045 nan 8.280 nan 0.000 0.509 98 I N 0.503 121.210 120.570 0.228 0.000 2.208 98 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 98 I C 2.205 178.401 176.117 0.132 0.000 1.097 98 I CA 1.548 62.950 61.300 0.169 0.000 1.363 98 I CB -1.206 36.956 38.000 0.270 0.000 1.051 98 I HN 0.240 nan 8.210 nan 0.000 0.413 99 K N 0.844 121.344 120.400 0.166 0.000 2.062 99 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 99 K C 2.232 178.968 176.600 0.226 0.000 1.051 99 K CA 1.568 57.985 56.287 0.217 0.000 0.941 99 K CB -0.484 32.083 32.500 0.110 0.000 0.719 99 K HN 0.461 nan 8.250 nan 0.000 0.440 100 S N 1.007 116.759 115.700 0.088 0.000 2.447 100 S HA -0.045 4.424 4.470 -0.001 0.000 0.233 100 S C 1.415 175.985 174.600 -0.049 0.000 1.006 100 S CA 0.769 58.987 58.200 0.031 0.000 0.957 100 S CB 0.015 63.215 63.200 -0.001 0.000 0.773 100 S HN 0.155 nan 8.310 nan 0.000 0.507 101 E N 0.425 120.535 120.200 -0.149 0.000 2.479 101 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 101 E C -0.145 176.433 176.600 -0.036 0.000 1.049 101 E CA 0.076 56.364 56.400 -0.187 0.000 0.870 101 E CB -0.451 28.995 29.700 -0.424 0.000 0.944 101 E HN 0.802 nan 8.360 nan 0.000 0.492 102 H N -0.157 118.845 119.070 -0.113 0.000 2.713 102 H HA -0.180 4.375 4.556 -0.001 0.000 0.311 102 H C -0.542 174.644 175.328 -0.237 0.000 1.175 102 H CA 0.186 56.034 56.048 -0.334 0.000 1.143 102 H CB -1.886 27.599 29.762 -0.461 0.000 1.434 102 H HN 0.122 nan 8.280 nan 0.000 0.418 103 I N 0.852 121.400 120.570 -0.037 0.000 2.416 103 I HA 0.024 4.194 4.170 -0.001 0.000 0.288 103 I C 1.396 177.529 176.117 0.027 0.000 1.051 103 I CA 0.445 61.743 61.300 -0.003 0.000 1.375 103 I CB 1.120 39.149 38.000 0.049 0.000 1.407 103 I HN 0.452 nan 8.210 nan 0.000 0.516 104 E N 3.358 123.543 120.200 -0.024 0.000 2.372 104 E HA 0.108 4.458 4.350 -0.001 0.000 0.201 104 E C -0.513 176.080 176.600 -0.012 0.000 0.938 104 E CA 0.334 56.734 56.400 0.001 0.000 0.944 104 E CB 0.659 30.334 29.700 -0.041 0.000 0.937 104 E HN 0.573 nan 8.360 nan 0.000 0.495 105 D N 0.434 120.816 120.400 -0.029 0.000 2.788 105 D HA 0.226 4.865 4.640 -0.001 0.000 0.247 105 D C -0.989 175.261 176.300 -0.083 0.000 1.236 105 D CA 0.027 53.987 54.000 -0.066 0.000 0.898 105 D CB 2.377 43.131 40.800 -0.077 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.036 115.525 114.554 -0.110 0.000 2.889 106 T HA 0.411 4.760 4.350 -0.001 0.000 0.315 106 T C -1.528 173.105 174.700 -0.112 0.000 1.291 106 T CA -0.476 61.571 62.100 -0.089 0.000 1.028 106 T CB 0.784 69.672 68.868 0.034 0.000 1.235 106 T HN 0.097 nan 8.240 nan 0.000 0.491 107 Y N 2.124 122.485 120.300 0.102 0.000 2.301 107 Y HA 0.698 5.247 4.550 -0.001 0.000 0.325 107 Y C 0.093 176.041 175.900 0.079 0.000 1.203 107 Y CA -1.079 57.080 58.100 0.098 0.000 1.255 107 Y CB 1.134 39.650 38.460 0.092 0.000 1.232 107 Y HN 0.424 nan 8.280 nan 0.000 0.501 108 L N 4.010 125.409 121.223 0.293 0.000 2.406 108 L HA 0.459 4.798 4.340 -0.001 0.000 0.270 108 L C -1.665 175.355 176.870 0.250 0.000 0.982 108 L CA -0.900 54.085 54.840 0.242 0.000 0.843 108 L CB 1.028 43.219 42.059 0.219 0.000 1.225 108 L HN 0.458 nan 8.230 nan 0.000 0.412 109 L N 5.906 127.276 121.223 0.244 0.000 2.404 109 L HA 0.202 4.541 4.340 -0.001 0.000 0.277 109 L C 1.342 178.414 176.870 0.336 0.000 1.184 109 L CA 0.285 55.260 54.840 0.225 0.000 1.013 109 L CB 0.624 42.760 42.059 0.128 0.000 1.318 109 L HN 0.806 nan 8.230 nan 0.000 0.435 110 M N 0.650 120.431 119.600 0.301 0.000 2.279 110 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 110 M C 1.361 177.863 176.300 0.336 0.000 1.062 110 M CA 1.451 56.958 55.300 0.345 0.000 1.099 110 M CB -0.255 32.482 32.600 0.229 0.000 1.394 110 M HN 0.474 nan 8.290 nan 0.000 0.426 111 D N -0.675 119.856 120.400 0.219 0.000 2.263 111 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 111 D C 2.014 178.385 176.300 0.118 0.000 0.971 111 D CA 1.545 55.634 54.000 0.147 0.000 0.867 111 D CB -0.334 40.523 40.800 0.096 0.000 0.929 111 D HN 0.575 nan 8.370 nan 0.000 0.492 112 S N -0.949 114.818 115.700 0.112 0.000 2.522 112 S HA -0.024 4.446 4.470 -0.001 0.000 0.227 112 S C 1.578 176.060 174.600 -0.197 0.000 0.986 112 S CA 0.106 58.265 58.200 -0.068 0.000 0.929 112 S CB -0.396 62.700 63.200 -0.175 0.000 0.769 112 S HN 0.118 nan 8.310 nan 0.000 0.529 113 F N 1.249 121.200 119.950 0.003 0.000 2.656 113 F HA 0.504 5.030 4.527 -0.001 0.000 0.291 113 F C 0.668 176.489 175.800 0.035 0.000 1.122 113 F CA -0.461 57.527 58.000 -0.020 0.000 1.427 113 F CB 0.132 39.148 39.000 0.026 0.000 1.125 113 F HN 0.105 nan 8.300 nan 0.000 0.583 114 I N 0.620 121.319 120.570 0.215 0.000 2.331 114 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 114 I C 0.207 176.372 176.117 0.081 0.000 0.998 114 I CA -0.433 60.954 61.300 0.146 0.000 1.267 114 I CB 1.032 39.109 38.000 0.128 0.000 1.386 114 I HN -0.076 nan 8.210 nan 0.000 0.476 115 S N 4.584 120.328 115.700 0.074 0.000 2.648 115 S HA 0.395 4.865 4.470 -0.001 0.000 0.305 115 S C 0.627 175.207 174.600 -0.034 0.000 1.094 115 S CA -0.981 57.248 58.200 0.048 0.000 0.983 115 S CB 1.797 65.101 63.200 0.173 0.000 1.101 115 S HN 0.762 nan 8.310 nan 0.000 0.514 116 K N -0.356 119.923 120.400 -0.202 0.000 2.442 116 K HA -0.083 4.237 4.320 -0.001 0.000 0.198 116 K C 0.433 176.851 176.600 -0.303 0.000 1.042 116 K CA 1.155 57.260 56.287 -0.304 0.000 0.958 116 K CB -0.522 31.713 32.500 -0.442 0.000 0.766 116 K HN 0.693 nan 8.250 nan 0.000 0.474 117 Y N 1.557 121.862 120.300 0.008 0.000 2.490 117 Y HA 0.150 4.699 4.550 -0.001 0.000 0.285 117 Y C 0.308 176.216 175.900 0.013 0.000 1.117 117 Y CA -0.148 57.957 58.100 0.009 0.000 1.262 117 Y CB 0.312 38.777 38.460 0.008 0.000 1.043 117 Y HN 0.075 nan 8.280 nan 0.000 0.553 118 D N -0.568 119.917 120.400 0.141 0.000 2.423 118 D HA 0.140 4.780 4.640 -0.001 0.000 0.235 118 D C -0.798 175.532 176.300 0.050 0.000 1.011 118 D CA -0.757 53.303 54.000 0.101 0.000 0.963 118 D CB 1.338 42.206 40.800 0.114 0.000 1.349 118 D HN -0.009 nan 8.370 nan 0.000 0.508 119 Q N 0.884 120.704 119.800 0.034 0.000 2.304 119 Q HA 0.090 4.429 4.340 -0.001 0.000 0.260 119 Q C 0.867 176.847 176.000 -0.033 0.000 0.965 119 Q CA -0.498 55.297 55.803 -0.013 0.000 0.898 119 Q CB 1.084 29.803 28.738 -0.031 0.000 1.196 119 Q HN 0.369 nan 8.270 nan 0.000 0.402 120 L N 3.841 125.018 121.223 -0.078 0.000 2.043 120 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 120 L C 2.136 178.869 176.870 -0.228 0.000 1.075 120 L CA 2.736 57.509 54.840 -0.110 0.000 0.752 120 L CB -0.728 41.255 42.059 -0.125 0.000 0.891 120 L HN 0.887 nan 8.230 nan 0.000 0.432 121 S N -1.726 113.725 115.700 -0.413 0.000 2.399 121 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 121 S C 1.668 176.123 174.600 -0.242 0.000 1.022 121 S CA 1.170 58.966 58.200 -0.674 0.000 0.983 121 S CB -0.741 61.996 63.200 -0.770 0.000 0.803 121 S HN 0.535 nan 8.310 nan 0.000 0.480 122 D N 1.413 121.764 120.400 -0.081 0.000 2.149 122 D HA 0.032 4.672 4.640 -0.001 0.000 0.201 122 D C 2.097 178.497 176.300 0.167 0.000 0.972 122 D CA 0.822 54.876 54.000 0.089 0.000 0.835 122 D CB -0.448 40.430 40.800 0.130 0.000 0.966 122 D HN 0.364 nan 8.370 nan 0.000 0.476 123 V N 0.893 120.885 119.914 0.130 0.000 2.307 123 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 123 V C 2.519 178.700 176.094 0.146 0.000 1.045 123 V CA 1.096 63.547 62.300 0.250 0.000 1.024 123 V CB -0.417 31.568 31.823 0.269 0.000 0.651 123 V HN 0.188 nan 8.190 nan 0.000 0.449 124 L N -1.264 119.957 121.223 -0.003 0.000 2.217 124 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 124 L C 2.420 179.205 176.870 -0.142 0.000 1.107 124 L CA 1.186 55.950 54.840 -0.126 0.000 0.783 124 L CB -0.483 41.533 42.059 -0.072 0.000 0.919 124 L HN 0.349 nan 8.230 nan 0.000 0.442 125 M N 0.370 119.957 119.600 -0.022 0.000 2.077 125 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 125 M C 2.383 178.686 176.300 0.004 0.000 1.070 125 M CA 2.141 57.460 55.300 0.032 0.000 1.125 125 M CB -0.387 32.284 32.600 0.118 0.000 1.339 125 M HN 0.175 nan 8.290 nan 0.000 0.409 126 A N -0.966 121.888 122.820 0.056 0.000 1.908 126 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 126 A C 2.474 179.933 177.584 -0.209 0.000 1.181 126 A CA 1.901 53.950 52.037 0.019 0.000 0.627 126 A CB -1.781 17.283 19.000 0.107 0.000 0.818 126 A HN 0.752 nan 8.150 nan 0.000 0.445 127 C N -0.662 118.217 119.300 -0.701 0.000 2.413 127 C HA -0.023 4.436 4.460 -0.001 0.000 0.276 127 C C 2.954 177.674 174.990 -0.450 0.000 1.236 127 C CA 1.335 59.641 59.018 -1.185 0.000 1.735 127 C CB -1.575 25.230 27.740 -1.559 0.000 2.031 127 C HN 0.620 nan 8.230 nan 0.000 0.474 128 G N 0.193 108.759 108.800 -0.390 0.000 2.404 128 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.215 128 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.215 128 G C 1.522 176.332 174.900 -0.150 0.000 1.174 128 G CA 1.160 46.076 45.100 -0.307 0.000 0.780 128 G HN 0.592 nan 8.290 nan 0.000 0.537 129 I N 0.303 120.827 120.570 -0.077 0.000 2.142 129 I HA -0.176 3.994 4.170 -0.001 0.000 0.240 129 I C 2.917 179.048 176.117 0.024 0.000 1.078 129 I CA 1.018 62.313 61.300 -0.008 0.000 1.343 129 I CB -0.182 37.844 38.000 0.043 0.000 1.046 129 I HN 0.102 nan 8.210 nan 0.000 0.405 130 Q N 0.490 120.339 119.800 0.082 0.000 2.291 130 Q HA -0.128 4.212 4.340 -0.001 0.000 0.205 130 Q C 2.404 178.501 176.000 0.160 0.000 0.970 130 Q CA 1.686 57.616 55.803 0.211 0.000 0.876 130 Q CB -0.489 28.483 28.738 0.390 0.000 0.935 130 Q HN 0.641 nan 8.270 nan 0.000 0.455 131 S N 0.025 115.644 115.700 -0.136 0.000 2.442 131 S HA -0.099 4.370 4.470 -0.001 0.000 0.236 131 S C 1.488 175.953 174.600 -0.226 0.000 1.007 131 S CA 0.880 58.736 58.200 -0.572 0.000 0.965 131 S CB 0.140 62.971 63.200 -0.616 0.000 0.773 131 S HN 0.231 nan 8.310 nan 0.000 0.504 132 E N 0.816 120.971 120.200 -0.075 0.000 2.306 132 E HA 0.185 4.535 4.350 -0.001 0.000 0.201 132 E C 2.169 178.809 176.600 0.065 0.000 0.874 132 E CA 0.150 56.545 56.400 -0.008 0.000 0.972 132 E CB -0.299 29.398 29.700 -0.005 0.000 0.957 132 E HN 0.548 nan 8.360 nan 0.000 0.492 133 R N 1.101 121.639 120.500 0.064 0.000 2.073 133 R HA 0.024 4.363 4.340 -0.001 0.000 0.229 133 R C 2.112 178.497 176.300 0.141 0.000 1.120 133 R CA 1.352 57.499 56.100 0.078 0.000 0.967 133 R CB -0.071 30.261 30.300 0.053 0.000 0.862 133 R HN 0.082 nan 8.270 nan 0.000 0.436 134 A N -0.126 122.798 122.820 0.173 0.000 2.014 134 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 134 A C 1.838 179.547 177.584 0.209 0.000 1.163 134 A CA 1.574 53.739 52.037 0.213 0.000 0.652 134 A CB -0.369 18.802 19.000 0.285 0.000 0.808 134 A HN 0.569 nan 8.150 nan 0.000 0.449 135 T N -4.247 110.414 114.554 0.178 0.000 3.122 135 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 135 T C 0.313 175.089 174.700 0.126 0.000 1.067 135 T CA -0.405 61.773 62.100 0.131 0.000 0.966 135 T CB -0.643 68.260 68.868 0.058 0.000 1.002 135 T HN 0.295 nan 8.240 nan 0.000 0.542 136 Y N 3.760 124.092 120.300 0.054 0.000 2.511 136 Y HA 0.313 4.863 4.550 -0.001 0.000 0.332 136 Y C 0.221 176.173 175.900 0.086 0.000 1.177 136 Y CA -0.637 57.500 58.100 0.062 0.000 1.422 136 Y CB 0.442 38.942 38.460 0.066 0.000 1.271 136 Y HN 0.501 nan 8.280 nan 0.000 0.550 137 E N 5.492 125.326 120.200 -0.611 0.000 2.343 137 E HA 0.290 4.639 4.350 -0.001 0.000 0.278 137 E C -2.120 174.170 176.600 -0.516 0.000 0.910 137 E CA -0.892 55.233 56.400 -0.459 0.000 0.757 137 E CB 1.468 31.068 29.700 -0.166 0.000 1.218 137 E HN 0.564 nan 8.360 nan 0.000 0.435 138 F N 3.701 123.437 119.950 -0.356 0.000 2.319 138 F HA 0.259 4.785 4.527 -0.001 0.000 0.356 138 F C -0.433 175.412 175.800 0.075 0.000 1.100 138 F CA -0.711 57.260 58.000 -0.049 0.000 1.220 138 F CB 0.746 39.786 39.000 0.068 0.000 1.506 138 F HN 0.521 nan 8.300 nan 0.000 0.512 139 D N 0.357 120.646 120.400 -0.185 0.000 2.501 139 D HA 0.031 4.670 4.640 -0.001 0.000 0.226 139 D C 0.913 177.024 176.300 -0.314 0.000 1.198 139 D CA 0.010 53.904 54.000 -0.177 0.000 0.830 139 D CB -0.732 39.970 40.800 -0.162 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.532 118.216 119.070 -0.537 0.000 2.491 140 H HA 0.021 4.577 4.556 -0.001 0.000 0.290 140 H C 0.369 175.359 175.328 -0.564 0.000 1.050 140 H CA 1.198 56.884 56.048 -0.605 0.000 1.309 140 H CB -0.107 29.126 29.762 -0.881 0.000 1.392 140 H HN 0.237 nan 8.280 nan 0.000 0.554 141 Y N 0.147 120.400 120.300 -0.078 0.000 2.507 141 Y HA 0.192 4.741 4.550 -0.001 0.000 0.254 141 Y C 0.349 176.240 175.900 -0.016 0.000 1.171 141 Y CA -0.371 57.720 58.100 -0.014 0.000 1.238 141 Y CB 0.549 39.038 38.460 0.048 0.000 1.148 141 Y HN -0.127 nan 8.280 nan 0.000 0.525 142 K N 0.102 120.530 120.400 0.047 0.000 2.205 142 K HA 0.239 4.558 4.320 -0.001 0.000 0.279 142 K C 0.793 177.382 176.600 -0.020 0.000 1.027 142 K CA -0.027 56.273 56.287 0.020 0.000 0.932 142 K CB 1.880 34.378 32.500 -0.003 0.000 1.032 142 K HN 0.025 nan 8.250 nan 0.000 0.466 143 S N 0.791 116.488 115.700 -0.005 0.000 2.406 143 S HA -0.097 4.372 4.470 -0.001 0.000 0.228 143 S C 1.193 175.775 174.600 -0.030 0.000 1.020 143 S CA 0.959 59.148 58.200 -0.019 0.000 0.965 143 S CB 0.070 63.266 63.200 -0.006 0.000 0.798 143 S HN 0.713 nan 8.310 nan 0.000 0.488 144 S N 2.324 118.009 115.700 -0.025 0.000 2.704 144 S HA 0.233 4.702 4.470 -0.001 0.000 0.241 144 S C -0.147 174.429 174.600 -0.040 0.000 1.264 144 S CA -0.879 57.304 58.200 -0.029 0.000 1.236 144 S CB -0.684 62.504 63.200 -0.019 0.000 0.928 144 S HN 0.459 nan 8.310 nan 0.000 0.492 145 K N 1.678 122.041 120.400 -0.061 0.000 2.297 145 K HA 0.301 4.620 4.320 -0.001 0.000 0.286 145 K C 0.003 176.563 176.600 -0.066 0.000 1.053 145 K CA -0.808 55.429 56.287 -0.083 0.000 0.940 145 K CB 0.715 33.129 32.500 -0.144 0.000 1.019 145 K HN 0.416 nan 8.250 nan 0.000 0.475 146 K N 1.715 122.089 120.400 -0.043 0.000 2.237 146 K HA 0.301 4.620 4.320 -0.001 0.000 0.270 146 K C -0.282 176.321 176.600 0.005 0.000 1.015 146 K CA -0.678 55.604 56.287 -0.009 0.000 0.949 146 K CB 0.899 33.416 32.500 0.029 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.673 126.512 122.820 0.032 0.000 2.488 147 A HA 0.218 4.537 4.320 -0.001 0.000 0.249 147 A C -1.794 175.867 177.584 0.128 0.000 1.083 147 A CA -1.235 50.829 52.037 0.045 0.000 0.768 147 A CB -0.642 18.385 19.000 0.044 0.000 1.017 147 A HN 0.703 nan 8.150 nan 0.000 0.496 148 P HA 0.400 nan 4.420 nan 0.000 0.271 148 P C -0.927 176.437 177.300 0.107 0.000 1.216 148 P CA 0.243 63.358 63.100 0.026 0.000 0.771 148 P CB 0.333 31.991 31.700 -0.069 0.000 0.864 149 F N 0.085 119.994 119.950 -0.068 0.000 2.577 149 F HA 0.656 5.182 4.527 -0.001 0.000 0.318 149 F C -0.531 175.198 175.800 -0.118 0.000 1.065 149 F CA -1.418 56.521 58.000 -0.101 0.000 0.929 149 F CB 1.575 40.468 39.000 -0.179 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.908 122.299 120.400 -0.014 0.000 2.183 150 K HA 0.383 4.703 4.320 -0.001 0.000 0.274 150 K C -0.896 175.688 176.600 -0.028 0.000 1.009 150 K CA -0.504 55.722 56.287 -0.101 0.000 0.888 150 K CB 1.803 34.271 32.500 -0.054 0.000 1.078 150 K HN 0.807 nan 8.250 nan 0.000 0.459 151 T N 3.167 117.649 114.554 -0.120 0.000 2.743 151 T HA 0.215 4.564 4.350 -0.001 0.000 0.292 151 T C -0.019 174.610 174.700 -0.118 0.000 0.972 151 T CA -0.740 61.323 62.100 -0.062 0.000 0.967 151 T CB 0.238 69.067 68.868 -0.065 0.000 0.926 151 T HN 0.244 nan 8.240 nan 0.000 0.459 152 N N 4.125 122.777 118.700 -0.079 0.000 2.401 152 N HA 0.208 4.947 4.740 -0.001 0.000 0.255 152 N C -0.666 174.778 175.510 -0.111 0.000 1.110 152 N CA -0.175 52.819 53.050 -0.094 0.000 0.949 152 N CB 0.875 39.329 38.487 -0.055 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.799 123.915 121.223 -0.178 0.000 2.259 153 L HA 0.263 4.602 4.340 -0.001 0.000 0.288 153 L C 0.439 177.295 176.870 -0.024 0.000 1.051 153 L CA -0.439 54.314 54.840 -0.145 0.000 0.824 153 L CB 0.500 42.344 42.059 -0.358 0.000 1.206 153 L HN 0.244 nan 8.230 nan 0.000 0.429 154 N N 5.975 124.704 118.700 0.048 0.000 2.521 154 N HA 0.259 4.998 4.740 -0.001 0.000 0.236 154 N C -0.590 175.070 175.510 0.250 0.000 1.067 154 N CA -0.278 52.866 53.050 0.158 0.000 0.939 154 N CB 1.067 39.668 38.487 0.190 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.297 124.646 121.223 0.210 0.000 2.367 155 L HA 0.359 4.699 4.340 -0.001 0.000 0.275 155 L C 0.415 177.406 176.870 0.201 0.000 1.129 155 L CA -0.014 54.955 54.840 0.215 0.000 0.839 155 L CB 0.471 42.651 42.059 0.202 0.000 1.133 155 L HN 0.284 nan 8.230 nan 0.000 0.453 156 I N 2.859 123.548 120.570 0.198 0.000 2.382 156 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 156 I C -0.079 176.118 176.117 0.133 0.000 1.002 156 I CA 0.080 61.470 61.300 0.151 0.000 1.135 156 I CB 1.807 39.893 38.000 0.144 0.000 1.288 156 I HN 0.537 nan 8.210 nan 0.000 0.448 157 S N 3.897 119.659 115.700 0.104 0.000 2.547 157 S HA 0.294 4.764 4.470 -0.001 0.000 0.281 157 S C 0.449 175.088 174.600 0.066 0.000 1.118 157 S CA -0.535 57.720 58.200 0.092 0.000 0.947 157 S CB 1.951 65.209 63.200 0.098 0.000 1.053 157 S HN 0.746 nan 8.310 nan 0.000 0.482 158 E N 1.715 121.950 120.200 0.057 0.000 2.216 158 E HA 0.049 4.398 4.350 -0.001 0.000 0.192 158 E C 0.023 176.647 176.600 0.042 0.000 0.988 158 E CA 0.642 57.068 56.400 0.043 0.000 0.834 158 E CB 0.274 29.997 29.700 0.037 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.531 116.258 115.700 0.046 0.000 2.440 159 S HA 0.370 4.840 4.470 -0.001 0.000 0.142 159 S C -0.874 173.754 174.600 0.048 0.000 1.578 159 S CA -0.916 57.309 58.200 0.041 0.000 1.260 159 S CB 0.746 63.965 63.200 0.033 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.404 123.659 121.223 0.054 0.000 2.513 160 L HA 0.603 4.942 4.340 -0.001 0.000 0.261 160 L C -1.220 175.684 176.870 0.057 0.000 0.945 160 L CA -0.585 54.291 54.840 0.059 0.000 0.848 160 L CB 2.008 44.108 42.059 0.069 0.000 1.334 160 L HN 0.537 nan 8.230 nan 0.000 0.407 161 I N 1.353 121.957 120.570 0.057 0.000 4.399 161 I HA 0.209 4.378 4.170 -0.001 0.000 0.301 161 I C 0.514 176.659 176.117 0.047 0.000 1.198 161 I CA 0.004 61.334 61.300 0.050 0.000 1.315 161 I CB 0.264 38.291 38.000 0.044 0.000 1.452 161 I HN 0.451 nan 8.210 nan 0.000 0.457 162 E N 2.102 122.338 120.200 0.060 0.000 2.299 162 E HA 0.126 4.476 4.350 -0.001 0.000 0.272 162 E C 0.166 176.791 176.600 0.042 0.000 1.043 162 E CA 0.180 56.614 56.400 0.055 0.000 0.895 162 E CB 1.686 31.450 29.700 0.106 0.000 1.011 162 E HN 0.080 nan 8.360 nan 0.000 0.432 163 L N 3.422 124.631 121.223 -0.024 0.000 2.766 163 L HA 0.085 4.425 4.340 -0.001 0.000 0.242 163 L C 1.007 177.739 176.870 -0.229 0.000 1.136 163 L CA 0.361 55.123 54.840 -0.129 0.000 0.933 163 L CB 0.393 42.361 42.059 -0.153 0.000 1.241 163 L HN 0.293 nan 8.230 nan 0.000 0.522 164 D N -0.554 119.752 120.400 -0.157 0.000 2.219 164 D HA -0.153 4.487 4.640 -0.001 0.000 0.205 164 D C 1.797 177.934 176.300 -0.272 0.000 0.970 164 D CA 1.334 55.210 54.000 -0.207 0.000 0.851 164 D CB 0.021 40.649 40.800 -0.287 0.000 0.943 164 D HN 0.306 nan 8.370 nan 0.000 0.488 165 F N 0.614 120.487 119.950 -0.128 0.000 2.293 165 F HA 0.022 4.548 4.527 -0.001 0.000 0.300 165 F C 2.301 177.978 175.800 -0.205 0.000 1.086 165 F CA 0.392 58.316 58.000 -0.127 0.000 1.375 165 F CB -0.293 38.648 39.000 -0.098 0.000 1.045 165 F HN -0.051 nan 8.300 nan 0.000 0.516 166 I N -1.107 119.350 120.570 -0.189 0.000 2.277 166 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 166 I C 2.358 178.257 176.117 -0.364 0.000 1.094 166 I CA 0.898 61.934 61.300 -0.441 0.000 1.393 166 I CB -0.567 36.932 38.000 -0.836 0.000 1.078 166 I HN 0.095 nan 8.210 nan 0.000 0.417 167 H N 0.532 119.456 119.070 -0.244 0.000 2.456 167 H HA -0.171 4.384 4.556 -0.001 0.000 0.296 167 H C 2.009 177.259 175.328 -0.130 0.000 1.079 167 H CA 1.314 57.257 56.048 -0.176 0.000 1.322 167 H CB -0.231 29.450 29.762 -0.136 0.000 1.388 167 H HN 0.464 nan 8.280 nan 0.000 0.538 168 E N 0.183 120.375 120.200 -0.013 0.000 2.072 168 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 168 E C 2.464 179.052 176.600 -0.019 0.000 0.985 168 E CA 0.805 57.191 56.400 -0.022 0.000 0.801 168 E CB -0.113 29.568 29.700 -0.032 0.000 0.750 168 E HN 0.459 nan 8.360 nan 0.000 0.452 169 G N 1.046 109.821 108.800 -0.041 0.000 2.408 169 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 169 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 169 G C 1.565 176.433 174.900 -0.052 0.000 1.150 169 G CA 0.678 45.751 45.100 -0.046 0.000 0.776 169 G HN 0.225 nan 8.290 nan 0.000 0.542 170 I N 1.865 122.394 120.570 -0.069 0.000 2.226 170 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 170 I C 3.167 179.274 176.117 -0.018 0.000 1.100 170 I CA 1.620 62.896 61.300 -0.040 0.000 1.374 170 I CB -0.190 37.806 38.000 -0.007 0.000 1.057 170 I HN 0.327 nan 8.210 nan 0.000 0.413 171 S N 0.804 116.496 115.700 -0.013 0.000 2.402 171 S HA -0.080 4.390 4.470 -0.001 0.000 0.229 171 S C 1.958 176.552 174.600 -0.010 0.000 1.021 171 S CA 0.768 58.962 58.200 -0.011 0.000 0.974 171 S CB -0.714 62.477 63.200 -0.015 0.000 0.800 171 S HN 0.401 nan 8.310 nan 0.000 0.484 172 I N 2.236 122.798 120.570 -0.013 0.000 2.202 172 I HA -0.023 4.147 4.170 -0.001 0.000 0.242 172 I C 2.950 179.057 176.117 -0.016 0.000 1.091 172 I CA 1.130 62.422 61.300 -0.013 0.000 1.368 172 I CB -1.045 36.951 38.000 -0.006 0.000 1.058 172 I HN 0.469 nan 8.210 nan 0.000 0.410 173 G N -0.039 108.753 108.800 -0.014 0.000 2.440 173 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 173 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 173 G C 1.580 176.469 174.900 -0.018 0.000 1.154 173 G CA 0.467 45.558 45.100 -0.014 0.000 0.767 173 G HN 0.403 nan 8.290 nan 0.000 0.552 174 Q N 0.216 120.010 119.800 -0.009 0.000 2.224 174 Q HA -0.020 4.320 4.340 -0.001 0.000 0.203 174 Q C 2.922 178.915 176.000 -0.011 0.000 0.970 174 Q CA 1.151 56.953 55.803 -0.001 0.000 0.865 174 Q CB 0.005 28.747 28.738 0.007 0.000 0.922 174 Q HN 0.460 nan 8.270 nan 0.000 0.445 175 S N 0.657 116.349 115.700 -0.013 0.000 2.387 175 S HA -0.058 4.411 4.470 -0.001 0.000 0.226 175 S C 1.888 176.464 174.600 -0.040 0.000 1.026 175 S CA 0.714 58.906 58.200 -0.013 0.000 0.972 175 S CB -0.053 63.144 63.200 -0.005 0.000 0.814 175 S HN 0.294 nan 8.310 nan 0.000 0.477 176 I N 2.218 122.752 120.570 -0.060 0.000 2.252 176 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 176 I C 1.905 177.923 176.117 -0.166 0.000 1.102 176 I CA 0.880 62.121 61.300 -0.098 0.000 1.385 176 I CB -0.404 37.540 38.000 -0.094 0.000 1.064 176 I HN 0.204 nan 8.210 nan 0.000 0.414 177 N N 0.704 119.302 118.700 -0.169 0.000 2.244 177 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 177 N C 1.737 177.171 175.510 -0.128 0.000 1.016 177 N CA 0.928 53.829 53.050 -0.250 0.000 0.866 177 N CB -0.366 38.105 38.487 -0.027 0.000 0.980 177 N HN 0.226 nan 8.380 nan 0.000 0.430 178 L N 0.868 122.037 121.223 -0.089 0.000 2.056 178 L HA 0.002 4.341 4.340 -0.001 0.000 0.207 178 L C 2.017 178.848 176.870 -0.065 0.000 1.078 178 L CA 1.475 56.237 54.840 -0.129 0.000 0.749 178 L CB -0.808 41.169 42.059 -0.137 0.000 0.901 178 L HN 0.116 nan 8.230 nan 0.000 0.433 179 A N -0.404 122.425 122.820 0.015 0.000 1.902 179 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 179 A C 2.423 180.030 177.584 0.038 0.000 1.181 179 A CA 1.780 53.880 52.037 0.105 0.000 0.623 179 A CB -0.559 18.458 19.000 0.028 0.000 0.818 179 A HN 0.496 nan 8.150 nan 0.000 0.443 180 R N -0.429 120.002 120.500 -0.115 0.000 2.081 180 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 180 R C 1.649 177.921 176.300 -0.046 0.000 1.131 180 R CA 1.494 57.486 56.100 -0.180 0.000 0.960 180 R CB -0.365 29.577 30.300 -0.597 0.000 0.856 180 R HN 0.468 nan 8.270 nan 0.000 0.436 181 D N -0.049 120.351 120.400 0.000 0.000 2.117 181 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 181 D C 1.651 177.901 176.300 -0.083 0.000 0.987 181 D CA 1.227 55.248 54.000 0.035 0.000 0.829 181 D CB -0.181 40.588 40.800 -0.053 0.000 0.961 181 D HN 0.073 nan 8.370 nan 0.000 0.460 182 F N 1.195 121.153 119.950 0.012 0.000 2.171 182 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 182 F C 2.718 178.448 175.800 -0.117 0.000 1.090 182 F CA 0.743 58.725 58.000 -0.030 0.000 1.293 182 F CB -0.641 38.378 39.000 0.031 0.000 1.013 182 F HN -0.129 nan 8.300 nan 0.000 0.486 183 S N -0.257 115.510 115.700 0.112 0.000 2.371 183 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 183 S C 1.797 176.469 174.600 0.121 0.000 1.029 183 S CA 1.000 59.280 58.200 0.133 0.000 0.978 183 S CB -0.336 62.962 63.200 0.163 0.000 0.833 183 S HN 0.347 nan 8.310 nan 0.000 0.466 184 N N 0.719 119.365 118.700 -0.091 0.000 2.459 184 N HA 0.108 4.848 4.740 -0.001 0.000 0.181 184 N C 0.402 175.604 175.510 -0.513 0.000 1.046 184 N CA 0.243 53.053 53.050 -0.401 0.000 0.904 184 N CB -0.342 37.487 38.487 -1.096 0.000 0.964 184 N HN 0.333 nan 8.380 nan 0.000 0.444 185 M N 1.870 121.301 119.600 -0.283 0.000 2.260 185 M HA 0.070 4.550 4.480 -0.001 0.000 0.348 185 M C -2.268 173.965 176.300 -0.112 0.000 1.342 185 M CA -1.280 54.004 55.300 -0.027 0.000 1.040 185 M CB 0.556 33.206 32.600 0.083 0.000 1.810 185 M HN -0.140 nan 8.290 nan 0.000 0.453 186 P HA 0.094 nan 4.420 nan 0.000 0.268 186 P C -2.219 174.988 177.300 -0.155 0.000 1.205 186 P CA -0.954 62.023 63.100 -0.205 0.000 0.771 186 P CB 0.021 31.533 31.700 -0.313 0.000 0.858 187 P HA -0.164 nan 4.420 nan 0.000 0.222 187 P C 0.756 177.950 177.300 -0.177 0.000 1.147 187 P CA 1.411 64.425 63.100 -0.143 0.000 0.790 187 P CB -0.161 31.450 31.700 -0.148 0.000 0.780 188 N N -0.045 118.544 118.700 -0.186 0.000 2.494 188 N HA -0.035 4.704 4.740 -0.001 0.000 0.182 188 N C 1.305 176.737 175.510 -0.131 0.000 1.076 188 N CA 0.625 53.581 53.050 -0.157 0.000 0.908 188 N CB -0.914 37.494 38.487 -0.131 0.000 0.967 188 N HN 0.090 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 0.828 176.903 176.094 -0.032 0.000 1.077 189 V CA 0.091 62.371 62.300 -0.033 0.000 1.103 189 V CB -0.152 31.704 31.823 0.054 0.000 0.802 189 V HN 0.143 nan 8.190 nan 0.000 0.482 190 L N 2.849 124.052 121.223 -0.033 0.000 2.328 190 L HA 0.379 4.719 4.340 -0.001 0.000 0.280 190 L C 0.503 177.325 176.870 -0.080 0.000 1.111 190 L CA 0.349 55.181 54.840 -0.014 0.000 0.909 190 L CB 0.150 42.208 42.059 -0.002 0.000 1.277 190 L HN 0.472 nan 8.230 nan 0.000 0.433 191 T N 1.276 115.770 114.554 -0.099 0.000 2.912 191 T HA 0.487 4.837 4.350 -0.001 0.000 0.280 191 T C -1.817 172.893 174.700 0.017 0.000 0.989 191 T CA -1.856 60.166 62.100 -0.131 0.000 0.995 191 T CB 1.212 69.859 68.868 -0.368 0.000 1.077 191 T HN 0.232 nan 8.240 nan 0.000 0.531 192 P HA -0.170 nan 4.420 nan 0.000 0.216 192 P C 1.722 179.088 177.300 0.110 0.000 1.153 192 P CA 1.207 64.378 63.100 0.119 0.000 0.858 192 P CB 0.050 31.796 31.700 0.076 0.000 0.789 193 Q N -0.458 119.382 119.800 0.067 0.000 2.020 193 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 193 Q C 2.008 178.047 176.000 0.066 0.000 0.982 193 Q CA 2.778 58.614 55.803 0.055 0.000 0.838 193 Q CB -0.673 28.097 28.738 0.054 0.000 0.899 193 Q HN 0.285 nan 8.270 nan 0.000 0.423 194 T N -1.297 113.301 114.554 0.073 0.000 2.867 194 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 194 T C 1.613 176.424 174.700 0.184 0.000 1.057 194 T CA 0.870 63.031 62.100 0.101 0.000 1.136 194 T CB -0.502 68.411 68.868 0.075 0.000 0.874 194 T HN 0.302 nan 8.240 nan 0.000 0.466 195 F N 3.023 122.972 119.950 -0.002 0.000 2.102 195 F HA 0.211 4.738 4.527 -0.001 0.000 0.298 195 F C 2.629 178.385 175.800 -0.075 0.000 1.105 195 F CA 0.401 58.370 58.000 -0.050 0.000 1.239 195 F CB -1.175 37.765 39.000 -0.099 0.000 0.991 195 F HN 0.286 nan 8.300 nan 0.000 0.474 196 A N 0.056 122.809 122.820 -0.111 0.000 1.877 196 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 196 A C 2.164 179.698 177.584 -0.084 0.000 1.186 196 A CA 1.827 53.752 52.037 -0.186 0.000 0.620 196 A CB -0.951 17.995 19.000 -0.090 0.000 0.822 196 A HN 0.526 nan 8.150 nan 0.000 0.443 197 E N -0.290 119.910 120.200 0.000 0.000 2.110 197 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 197 E C 1.490 178.129 176.600 0.066 0.000 0.988 197 E CA 1.251 57.673 56.400 0.038 0.000 0.804 197 E CB -0.198 29.535 29.700 0.055 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 0.106 0.000 2.144 198 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 198 D C 1.870 178.273 176.300 0.172 0.000 0.978 198 D CA 0.771 54.889 54.000 0.197 0.000 0.833 198 D CB -0.081 40.971 40.800 0.420 0.000 0.961 198 D HN 0.176 nan 8.370 nan 0.000 0.470 199 I N 0.057 120.639 120.570 0.020 0.000 2.252 199 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 199 I C 2.323 178.537 176.117 0.162 0.000 1.102 199 I CA 0.495 61.809 61.300 0.024 0.000 1.385 199 I CB -0.142 37.748 38.000 -0.183 0.000 1.064 199 I HN -0.105 nan 8.210 nan 0.000 0.414 200 V N 1.302 121.276 119.914 0.100 0.000 2.255 200 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 200 V C 2.174 178.340 176.094 0.120 0.000 1.051 200 V CA 2.075 64.445 62.300 0.116 0.000 1.018 200 V CB -0.826 31.035 31.823 0.064 0.000 0.641 200 V HN 0.462 nan 8.190 nan 0.000 0.445 201 N N -0.596 118.161 118.700 0.095 0.000 2.223 201 N HA -0.179 4.560 4.740 -0.001 0.000 0.185 201 N C 1.810 177.352 175.510 0.054 0.000 1.016 201 N CA 1.699 54.792 53.050 0.073 0.000 0.863 201 N CB -0.478 38.051 38.487 0.070 0.000 0.983 201 N HN 0.731 nan 8.380 nan 0.000 0.429 202 H N -0.476 118.561 119.070 -0.055 0.000 2.357 202 H HA 0.026 4.581 4.556 -0.001 0.000 0.301 202 H C 0.830 176.004 175.328 -0.257 0.000 1.082 202 H CA 1.493 57.417 56.048 -0.208 0.000 1.342 202 H CB -0.164 29.388 29.762 -0.350 0.000 1.389 202 H HN 0.061 nan 8.280 nan 0.000 0.511 203 F N 0.468 120.429 119.950 0.018 0.000 2.732 203 F HA 0.226 4.752 4.527 -0.001 0.000 0.303 203 F C 2.086 177.866 175.800 -0.033 0.000 1.110 203 F CA 0.042 58.018 58.000 -0.039 0.000 1.355 203 F CB -0.063 38.963 39.000 0.043 0.000 1.081 203 F HN 0.111 nan 8.300 nan 0.000 0.565 204 K N 0.570 121.028 120.400 0.097 0.000 2.032 204 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 204 K C 0.971 177.600 176.600 0.049 0.000 1.048 204 K CA 1.503 57.831 56.287 0.069 0.000 0.927 204 K CB 0.001 32.524 32.500 0.038 0.000 0.712 204 K HN 0.110 nan 8.250 nan 0.000 0.441 205 N N 0.928 119.641 118.700 0.020 0.000 2.320 205 N HA 0.005 4.745 4.740 -0.001 0.000 0.237 205 N C -0.408 175.116 175.510 0.024 0.000 1.129 205 N CA 0.253 53.312 53.050 0.014 0.000 0.854 205 N CB 0.979 39.462 38.487 -0.008 0.000 1.083 205 N HN 0.353 nan 8.380 nan 0.000 0.504 206 T N -3.518 111.073 114.554 0.062 0.000 2.870 206 T HA 0.321 4.670 4.350 -0.001 0.000 0.277 206 T C 1.084 175.836 174.700 0.086 0.000 1.000 206 T CA -0.636 61.515 62.100 0.085 0.000 0.982 206 T CB 2.142 71.107 68.868 0.163 0.000 1.249 206 T HN -0.196 nan 8.240 nan 0.000 0.589 207 K N -0.385 120.075 120.400 0.099 0.000 2.439 207 K HA 0.160 4.479 4.320 -0.001 0.000 0.197 207 K C 0.108 176.763 176.600 0.092 0.000 1.041 207 K CA 0.152 56.497 56.287 0.097 0.000 0.970 207 K CB -0.148 32.439 32.500 0.146 0.000 0.773 207 K HN 0.450 nan 8.250 nan 0.000 0.479 208 V N 3.522 123.475 119.914 0.065 0.000 2.455 208 V HA 0.079 4.198 4.120 -0.001 0.000 0.273 208 V C 0.005 176.055 176.094 -0.073 0.000 1.045 208 V CA -0.346 61.904 62.300 -0.083 0.000 0.976 208 V CB 1.140 32.661 31.823 -0.503 0.000 0.993 208 V HN 0.087 nan 8.190 nan 0.000 0.475 209 K N 4.001 124.361 120.400 -0.068 0.000 2.143 209 K HA 0.628 4.948 4.320 -0.001 0.000 0.272 209 K C -0.795 175.777 176.600 -0.048 0.000 1.001 209 K CA -0.470 55.801 56.287 -0.028 0.000 0.915 209 K CB 2.144 34.640 32.500 -0.008 0.000 1.047 209 K HN 0.410 nan 8.250 nan 0.000 0.458 210 V N 1.967 121.883 119.914 0.004 0.000 2.531 210 V HA 0.174 4.293 4.120 -0.001 0.000 0.301 210 V C -0.746 175.363 176.094 0.024 0.000 1.034 210 V CA -0.923 61.384 62.300 0.011 0.000 0.865 210 V CB 1.887 33.749 31.823 0.066 0.000 0.995 210 V HN 0.726 nan 8.190 nan 0.000 0.424 211 D N 3.232 123.645 120.400 0.021 0.000 2.375 211 D HA 0.630 5.270 4.640 -0.001 0.000 0.247 211 D C -1.084 175.217 176.300 0.003 0.000 1.061 211 D CA -0.239 53.779 54.000 0.030 0.000 0.834 211 D CB 2.100 42.940 40.800 0.067 0.000 1.247 211 D HN 0.300 nan 8.370 nan 0.000 0.489 212 V N 4.244 124.153 119.914 -0.008 0.000 2.417 212 V HA 0.358 4.477 4.120 -0.001 0.000 0.291 212 V C -0.071 175.996 176.094 -0.045 0.000 1.024 212 V CA -0.849 61.429 62.300 -0.036 0.000 0.861 212 V CB 1.562 33.368 31.823 -0.029 0.000 0.985 212 V HN 0.492 nan 8.190 nan 0.000 0.436 213 K N 4.046 124.389 120.400 -0.095 0.000 2.292 213 K HA 0.328 4.648 4.320 -0.001 0.000 0.270 213 K C -0.189 176.352 176.600 -0.099 0.000 1.062 213 K CA -0.617 55.595 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 0.904 nan 8.250 nan 0.000 0.458 214 D N 2.076 122.452 120.400 -0.039 0.000 2.398 214 D HA -0.134 4.505 4.640 -0.001 0.000 0.247 214 D C 1.023 177.351 176.300 0.048 0.000 1.227 214 D CA -0.140 53.869 54.000 0.016 0.000 0.980 214 D CB 0.282 41.105 40.800 0.038 0.000 1.106 214 D HN 0.427 nan 8.370 nan 0.000 0.493 215 Y N -0.002 120.276 120.300 -0.038 0.000 2.128 215 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 215 Y C 1.941 177.832 175.900 -0.015 0.000 1.154 215 Y CA 2.533 60.615 58.100 -0.029 0.000 1.149 215 Y CB -0.638 37.816 38.460 -0.010 0.000 0.976 215 Y HN 0.607 nan 8.280 nan 0.000 0.505 216 D N -1.325 119.027 120.400 -0.080 0.000 2.149 216 D HA -0.166 4.474 4.640 -0.001 0.000 0.198 216 D C 1.882 178.112 176.300 -0.117 0.000 0.990 216 D CA 2.123 56.034 54.000 -0.148 0.000 0.839 216 D CB -0.195 40.581 40.800 -0.041 0.000 0.948 216 D HN 0.400 nan 8.370 nan 0.000 0.460 217 T N 0.185 114.700 114.554 -0.065 0.000 2.821 217 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 217 T C 2.071 176.755 174.700 -0.027 0.000 1.046 217 T CA 0.947 63.026 62.100 -0.036 0.000 1.139 217 T CB -0.283 68.566 68.868 -0.032 0.000 0.871 217 T HN 0.168 nan 8.240 nan 0.000 0.454 218 L N 1.449 122.617 121.223 -0.091 0.000 1.989 218 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 218 L C 2.926 179.845 176.870 0.081 0.000 1.071 218 L CA 1.459 56.270 54.840 -0.047 0.000 0.749 218 L CB -1.181 40.812 42.059 -0.110 0.000 0.890 218 L HN 0.250 nan 8.230 nan 0.000 0.431 219 V N -1.985 117.871 119.914 -0.097 0.000 2.358 219 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 219 V C 2.633 178.720 176.094 -0.012 0.000 1.047 219 V CA 1.978 64.229 62.300 -0.082 0.000 1.035 219 V CB -0.747 30.941 31.823 -0.224 0.000 0.658 219 V HN 0.579 nan 8.190 nan 0.000 0.452 220 S N 0.089 115.778 115.700 -0.017 0.000 2.402 220 S HA -0.121 4.349 4.470 -0.001 0.000 0.229 220 S C 1.793 176.424 174.600 0.052 0.000 1.021 220 S CA 1.448 59.654 58.200 0.010 0.000 0.974 220 S CB -0.633 62.567 63.200 0.000 0.000 0.800 220 S HN 0.783 nan 8.310 nan 0.000 0.484 221 E N 0.791 121.058 120.200 0.111 0.000 2.489 221 E HA 0.265 4.615 4.350 -0.001 0.000 0.193 221 E C 0.930 177.584 176.600 0.090 0.000 1.057 221 E CA 0.177 56.669 56.400 0.153 0.000 0.866 221 E CB 0.006 29.880 29.700 0.289 0.000 0.916 221 E HN 0.734 nan 8.360 nan 0.000 0.500 222 G N 1.395 110.247 108.800 0.086 0.000 2.142 222 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.225 222 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.225 222 G C -0.056 174.809 174.900 -0.058 0.000 1.015 222 G CA -0.476 44.624 45.100 0.002 0.000 0.716 222 G HN 0.222 nan 8.290 nan 0.000 0.508 223 F N 2.114 122.059 119.950 -0.009 0.000 2.651 223 F HA 0.398 4.925 4.527 -0.001 0.000 0.369 223 F C 2.016 177.801 175.800 -0.024 0.000 1.187 223 F CA 0.592 58.584 58.000 -0.014 0.000 1.335 223 F CB 0.201 39.182 39.000 -0.032 0.000 1.707 223 F HN 0.158 nan 8.300 nan 0.000 0.637 224 G N 0.721 109.563 108.800 0.070 0.000 2.440 224 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.218 224 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.218 224 G C 1.650 176.532 174.900 -0.030 0.000 1.154 224 G CA 0.553 45.681 45.100 0.047 0.000 0.767 224 G HN 0.485 nan 8.290 nan 0.000 0.552 225 L N -0.484 120.735 121.223 -0.007 0.000 2.072 225 L HA 0.055 4.395 4.340 -0.001 0.000 0.205 225 L C 2.657 179.493 176.870 -0.058 0.000 1.079 225 L CA 0.358 55.165 54.840 -0.056 0.000 0.752 225 L CB -0.458 41.603 42.059 0.003 0.000 0.906 225 L HN 0.213 nan 8.230 nan 0.000 0.436 226 L N 0.081 121.327 121.223 0.039 0.000 2.083 226 L HA -0.228 4.111 4.340 -0.001 0.000 0.209 226 L C 2.580 179.472 176.870 0.037 0.000 1.083 226 L CA 1.704 56.577 54.840 0.054 0.000 0.752 226 L CB -0.726 41.400 42.059 0.113 0.000 0.899 226 L HN 0.294 nan 8.230 nan 0.000 0.433 227 Q N -0.653 119.176 119.800 0.048 0.000 2.050 227 Q HA -0.222 4.117 4.340 -0.001 0.000 0.202 227 Q C 2.127 178.103 176.000 -0.040 0.000 0.980 227 Q CA 1.920 57.774 55.803 0.085 0.000 0.840 227 Q CB -0.218 28.556 28.738 0.061 0.000 0.898 227 Q HN 0.621 nan 8.270 nan 0.000 0.424 228 A N 0.161 122.813 122.820 -0.280 0.000 1.908 228 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 228 A C 2.211 179.634 177.584 -0.268 0.000 1.181 228 A CA 1.736 53.427 52.037 -0.576 0.000 0.627 228 A CB -0.769 17.359 19.000 -1.454 0.000 0.818 228 A HN 0.324 nan 8.150 nan 0.000 0.445 229 V N -0.658 119.158 119.914 -0.164 0.000 2.358 229 V HA -0.093 4.026 4.120 -0.001 0.000 0.246 229 V C 2.544 178.618 176.094 -0.032 0.000 1.047 229 V CA 1.916 64.175 62.300 -0.069 0.000 1.035 229 V CB -0.954 30.846 31.823 -0.038 0.000 0.658 229 V HN 0.625 nan 8.190 nan 0.000 0.452 230 G N 0.263 109.049 108.800 -0.024 0.000 2.986 230 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.213 230 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.213 230 G C 1.386 176.244 174.900 -0.069 0.000 1.156 230 G CA 0.407 45.490 45.100 -0.029 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.153 120.534 120.400 -0.032 0.000 2.283 231 K HA 0.104 4.424 4.320 -0.001 0.000 0.202 231 K C 2.104 178.682 176.600 -0.036 0.000 1.048 231 K CA 1.052 57.320 56.287 -0.030 0.000 0.948 231 K CB -0.182 32.368 32.500 0.083 0.000 0.742 231 K HN 0.066 nan 8.250 nan 0.000 0.458 232 G N 0.883 109.673 108.800 -0.016 0.000 2.744 232 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.211 232 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.211 232 G C 0.221 175.094 174.900 -0.045 0.000 1.143 232 G CA -0.052 45.044 45.100 -0.007 0.000 0.788 232 G HN 0.339 nan 8.290 nan 0.000 0.534 233 S N -0.893 114.764 115.700 -0.072 0.000 2.608 233 S HA 0.355 4.824 4.470 -0.001 0.000 0.291 233 S C 1.313 175.810 174.600 -0.171 0.000 1.146 233 S CA -0.567 57.577 58.200 -0.093 0.000 1.043 233 S CB 1.832 65.009 63.200 -0.039 0.000 1.037 233 S HN 0.207 nan 8.310 nan 0.000 0.520 234 K N 1.286 121.527 120.400 -0.264 0.000 2.097 234 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 234 K C 0.045 176.394 176.600 -0.419 0.000 1.050 234 K CA 1.046 57.104 56.287 -0.381 0.000 0.938 234 K CB -0.164 32.025 32.500 -0.519 0.000 0.718 234 K HN 0.687 nan 8.250 nan 0.000 0.442 235 H N 2.058 121.074 119.070 -0.091 0.000 2.872 235 H HA 0.133 4.689 4.556 -0.001 0.000 0.273 235 H C -0.286 174.962 175.328 -0.133 0.000 1.205 235 H CA -0.341 55.654 56.048 -0.088 0.000 1.342 235 H CB 0.498 30.230 29.762 -0.051 0.000 1.469 235 H HN -0.025 nan 8.280 nan 0.000 0.487 236 K N 3.864 124.180 120.400 -0.140 0.000 2.276 236 K HA 0.155 4.475 4.320 -0.001 0.000 0.259 236 K C -2.098 174.416 176.600 -0.142 0.000 1.001 236 K CA -1.721 54.364 56.287 -0.337 0.000 0.927 236 K CB 0.332 32.378 32.500 -0.756 0.000 0.969 236 K HN 0.407 nan 8.250 nan 0.000 0.490 237 P HA 0.113 nan 4.420 nan 0.000 0.271 237 P C -0.356 176.965 177.300 0.035 0.000 1.233 237 P CA -0.024 63.082 63.100 0.010 0.000 0.789 237 P CB 0.676 32.405 31.700 0.048 0.000 0.951 238 R N 0.360 120.864 120.500 0.006 0.000 2.771 238 R HA 0.581 4.920 4.340 -0.001 0.000 0.274 238 R C -0.962 175.277 176.300 -0.101 0.000 0.987 238 R CA -1.098 54.979 56.100 -0.037 0.000 0.908 238 R CB 1.524 31.814 30.300 -0.018 0.000 1.213 238 R HN 0.424 nan 8.270 nan 0.000 0.468 239 L N 1.586 122.693 121.223 -0.193 0.000 2.325 239 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 239 L C -1.109 175.657 176.870 -0.174 0.000 1.004 239 L CA -0.614 54.079 54.840 -0.245 0.000 0.823 239 L CB 1.902 43.644 42.059 -0.528 0.000 1.236 239 L HN 0.306 nan 8.230 nan 0.000 0.415 240 V N 3.644 123.488 119.914 -0.117 0.000 2.370 240 V HA 0.502 4.621 4.120 -0.001 0.000 0.283 240 V C -0.015 176.058 176.094 -0.036 0.000 1.023 240 V CA -0.471 61.772 62.300 -0.095 0.000 0.857 240 V CB 1.527 33.255 31.823 -0.158 0.000 0.985 240 V HN 0.802 nan 8.190 nan 0.000 0.443 241 T N 6.628 121.184 114.554 0.003 0.000 2.771 241 T HA 0.681 5.031 4.350 -0.001 0.000 0.281 241 T C -0.270 174.422 174.700 -0.014 0.000 0.982 241 T CA -0.102 62.030 62.100 0.053 0.000 0.978 241 T CB 0.850 69.828 68.868 0.182 0.000 0.930 241 T HN 0.409 nan 8.240 nan 0.000 0.447 242 I N 3.729 124.262 120.570 -0.062 0.000 2.410 242 I HA 0.356 4.526 4.170 -0.001 0.000 0.286 242 I C 0.360 176.398 176.117 -0.131 0.000 1.009 242 I CA -0.760 60.468 61.300 -0.120 0.000 1.111 242 I CB 1.756 39.659 38.000 -0.162 0.000 1.262 242 I HN 0.632 nan 8.210 nan 0.000 0.443 243 T N 2.414 116.899 114.554 -0.115 0.000 2.797 243 T HA 0.536 4.886 4.350 -0.001 0.000 0.279 243 T C -1.000 173.684 174.700 -0.026 0.000 0.991 243 T CA -0.763 61.286 62.100 -0.085 0.000 0.979 243 T CB 1.603 70.429 68.868 -0.070 0.000 0.943 243 T HN 0.412 nan 8.240 nan 0.000 0.444 244 Y N 2.802 123.020 120.300 -0.138 0.000 2.329 244 Y HA 0.462 5.012 4.550 -0.001 0.000 0.328 244 Y C -1.104 174.752 175.900 -0.073 0.000 0.992 244 Y CA -1.304 56.727 58.100 -0.115 0.000 1.151 244 Y CB 1.456 39.840 38.460 -0.126 0.000 1.150 244 Y HN 0.700 nan 8.280 nan 0.000 0.450 245 N N 4.637 123.000 118.700 -0.562 0.000 2.801 245 N HA 0.190 4.930 4.740 -0.001 0.000 0.235 245 N C 0.671 175.753 175.510 -0.714 0.000 1.069 245 N CA 0.307 53.055 53.050 -0.504 0.000 0.946 245 N CB 1.649 39.989 38.487 -0.245 0.000 1.212 245 N HN 1.076 nan 8.380 nan 0.000 0.509 246 G N 0.851 109.098 108.800 -0.922 0.000 2.712 246 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.212 246 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.212 246 G C 1.251 176.007 174.900 -0.240 0.000 1.142 246 G CA 0.488 45.203 45.100 -0.641 0.000 0.789 246 G HN 0.469 nan 8.290 nan 0.000 0.535 247 K N -1.994 118.286 120.400 -0.201 0.000 2.485 247 K HA 0.240 4.560 4.320 -0.001 0.000 0.200 247 K C -0.424 176.116 176.600 -0.100 0.000 1.344 247 K CA -0.174 56.045 56.287 -0.115 0.000 0.948 247 K CB 0.780 33.231 32.500 -0.082 0.000 1.454 247 K HN -0.013 nan 8.250 nan 0.000 0.502 248 D N 0.823 121.159 120.400 -0.106 0.000 2.879 248 D HA 0.099 4.739 4.640 -0.001 0.000 0.236 248 D C -0.259 175.995 176.300 -0.077 0.000 1.171 248 D CA -0.300 53.654 54.000 -0.077 0.000 0.868 248 D CB 2.585 43.350 40.800 -0.058 0.000 1.598 248 D HN 0.140 nan 8.370 nan 0.000 0.497 249 K N 1.721 122.086 120.400 -0.059 0.000 2.074 249 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 249 K C -0.203 176.374 176.600 -0.038 0.000 1.048 249 K CA 1.500 57.758 56.287 -0.048 0.000 0.926 249 K CB 0.190 32.668 32.500 -0.036 0.000 0.713 249 K HN 0.237 nan 8.250 nan 0.000 0.444 250 D N 0.244 120.625 120.400 -0.033 0.000 2.328 250 D HA 0.239 4.878 4.640 -0.001 0.000 0.243 250 D C -1.936 174.350 176.300 -0.023 0.000 1.324 250 D CA -0.289 53.698 54.000 -0.023 0.000 0.966 250 D CB 1.035 41.825 40.800 -0.017 0.000 1.324 250 D HN 0.297 nan 8.370 nan 0.000 0.549 251 E N 1.084 121.270 120.200 -0.024 0.000 2.331 251 E HA 0.694 5.044 4.350 -0.001 0.000 0.275 251 E C -0.890 175.703 176.600 -0.010 0.000 0.895 251 E CA -1.100 55.288 56.400 -0.019 0.000 0.753 251 E CB 1.589 31.273 29.700 -0.028 0.000 1.216 251 E HN 0.330 nan 8.360 nan 0.000 0.434 252 A N 5.355 128.174 122.820 -0.002 0.000 2.563 252 A HA 0.155 4.475 4.320 -0.001 0.000 0.256 252 A C -2.101 175.492 177.584 0.015 0.000 1.056 252 A CA -0.468 51.575 52.037 0.010 0.000 0.775 252 A CB -0.589 18.418 19.000 0.013 0.000 0.973 252 A HN 0.389 nan 8.150 nan 0.000 0.516 253 P HA 0.401 nan 4.420 nan 0.000 0.276 253 P C -0.509 176.817 177.300 0.044 0.000 1.261 253 P CA -0.411 62.698 63.100 0.015 0.000 0.800 253 P CB 0.725 32.416 31.700 -0.014 0.000 1.066 254 I N 0.443 121.056 120.570 0.072 0.000 2.315 254 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 254 I C 0.635 176.801 176.117 0.081 0.000 1.006 254 I CA -0.720 60.656 61.300 0.125 0.000 1.265 254 I CB 1.093 39.236 38.000 0.237 0.000 1.387 254 I HN 0.304 nan 8.210 nan 0.000 0.475 255 A N 8.291 131.143 122.820 0.054 0.000 2.309 255 A HA 0.677 4.997 4.320 -0.001 0.000 0.290 255 A C -0.488 177.144 177.584 0.080 0.000 1.206 255 A CA -0.316 51.734 52.037 0.022 0.000 0.850 255 A CB 0.130 19.119 19.000 -0.018 0.000 1.118 255 A HN 0.711 nan 8.150 nan 0.000 0.523 256 L N 4.060 125.350 121.223 0.112 0.000 2.316 256 L HA 0.424 4.763 4.340 -0.001 0.000 0.280 256 L C -0.809 176.189 176.870 0.213 0.000 1.006 256 L CA -0.710 54.267 54.840 0.228 0.000 0.836 256 L CB 1.585 43.789 42.059 0.241 0.000 1.221 256 L HN 0.404 nan 8.230 nan 0.000 0.418 257 V N 1.977 122.041 119.914 0.251 0.000 2.435 257 V HA 0.734 4.854 4.120 -0.001 0.000 0.290 257 V C 0.528 176.812 176.094 0.317 0.000 1.030 257 V CA -0.433 62.004 62.300 0.228 0.000 0.881 257 V CB 1.649 33.577 31.823 0.176 0.000 0.983 257 V HN 0.833 nan 8.190 nan 0.000 0.445 258 G N 2.860 111.812 108.800 0.254 0.000 2.566 258 G HA2 0.510 4.470 3.960 -0.001 0.000 0.311 258 G HA3 0.510 4.470 3.960 -0.001 0.000 0.311 258 G C -0.890 174.136 174.900 0.210 0.000 1.322 258 G CA -0.747 44.510 45.100 0.262 0.000 0.969 258 G HN 0.642 nan 8.290 nan 0.000 0.490 259 K N 1.440 121.967 120.400 0.211 0.000 2.349 259 K HA 0.365 4.684 4.320 -0.001 0.000 0.289 259 K C 0.666 177.350 176.600 0.140 0.000 1.064 259 K CA -0.267 56.118 56.287 0.163 0.000 0.947 259 K CB 0.481 33.076 32.500 0.159 0.000 1.007 259 K HN 0.461 nan 8.250 nan 0.000 0.478 260 G N 6.223 115.102 108.800 0.132 0.000 4.486 260 G HA2 0.197 4.156 3.960 -0.001 0.000 0.306 260 G HA3 0.197 4.156 3.960 -0.001 0.000 0.306 260 G C -0.045 174.893 174.900 0.064 0.000 1.331 260 G CA -0.471 44.708 45.100 0.132 0.000 1.113 260 G HN 0.547 nan 8.290 nan 0.000 0.594 261 I N 3.129 123.719 120.570 0.034 0.000 2.389 261 I HA 0.030 4.200 4.170 -0.001 0.000 0.295 261 I C 2.004 178.104 176.117 -0.029 0.000 1.117 261 I CA 0.206 61.510 61.300 0.008 0.000 1.317 261 I CB -0.061 37.939 38.000 -0.001 0.000 1.431 261 I HN 0.280 nan 8.210 nan 0.000 0.521 262 T N 3.500 118.039 114.554 -0.026 0.000 2.833 262 T HA -0.167 4.183 4.350 -0.001 0.000 0.269 262 T C 0.371 175.096 174.700 0.042 0.000 1.054 262 T CA 1.101 63.167 62.100 -0.056 0.000 1.135 262 T CB -0.068 68.764 68.868 -0.059 0.000 0.869 262 T HN 0.439 nan 8.240 nan 0.000 0.466 263 Y N 0.300 120.553 120.300 -0.080 0.000 2.482 263 Y HA 0.477 5.026 4.550 -0.001 0.000 0.334 263 Y C -2.149 173.720 175.900 -0.053 0.000 1.091 263 Y CA -1.829 56.225 58.100 -0.078 0.000 1.027 263 Y CB 2.063 40.474 38.460 -0.081 0.000 1.306 263 Y HN -0.003 nan 8.280 nan 0.000 0.446 264 D N 2.301 122.358 120.400 -0.572 0.000 2.462 264 D HA 0.242 4.881 4.640 -0.001 0.000 0.245 264 D C 0.228 176.283 176.300 -0.408 0.000 1.122 264 D CA 0.029 53.828 54.000 -0.335 0.000 0.864 264 D CB 1.383 42.041 40.800 -0.237 0.000 1.098 264 D HN 0.490 nan 8.370 nan 0.000 0.541 265 S N 2.109 117.739 115.700 -0.116 0.000 2.501 265 S HA 0.274 4.743 4.470 -0.001 0.000 0.220 265 S C 1.678 176.246 174.600 -0.054 0.000 0.997 265 S CA 0.581 58.770 58.200 -0.018 0.000 0.919 265 S CB 0.251 63.511 63.200 0.099 0.000 0.778 265 S HN 0.802 nan 8.310 nan 0.000 0.523 266 G N 0.483 109.244 108.800 -0.064 0.000 2.213 266 G HA2 0.185 4.144 3.960 -0.001 0.000 0.226 266 G HA3 0.185 4.144 3.960 -0.001 0.000 0.226 266 G C 1.162 176.043 174.900 -0.032 0.000 0.992 266 G CA 0.243 45.311 45.100 -0.053 0.000 0.632 266 G HN 1.765 nan 8.290 nan 0.000 0.511 267 G N -0.658 108.120 108.800 -0.036 0.000 2.569 267 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.259 267 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.259 267 G C 0.535 175.395 174.900 -0.066 0.000 1.263 267 G CA 0.630 45.708 45.100 -0.037 0.000 0.928 267 G HN 1.035 nan 8.290 nan 0.000 0.572 268 Y N 1.301 121.601 120.300 0.001 0.000 2.403 268 Y HA 0.106 4.656 4.550 -0.001 0.000 0.291 268 Y C 2.710 178.601 175.900 -0.016 0.000 1.143 268 Y CA 1.743 59.842 58.100 -0.002 0.000 1.257 268 Y CB 0.057 38.520 38.460 0.006 0.000 0.984 268 Y HN 0.278 nan 8.280 nan 0.000 0.550 269 S N 1.158 116.917 115.700 0.099 0.000 4.183 269 S HA 0.132 4.602 4.470 -0.001 0.000 0.195 269 S C 0.203 174.797 174.600 -0.009 0.000 1.421 269 S CA -0.353 57.860 58.200 0.021 0.000 0.920 269 S CB -1.120 62.062 63.200 -0.031 0.000 1.525 269 S HN 0.232 nan 8.310 nan 0.000 0.447 270 I N 2.178 122.744 120.570 -0.006 0.000 2.752 270 I HA 0.039 4.208 4.170 -0.001 0.000 0.287 270 I C 0.426 176.528 176.117 -0.025 0.000 1.188 270 I CA -0.114 61.170 61.300 -0.027 0.000 1.427 270 I CB 0.503 38.483 38.000 -0.033 0.000 1.365 270 I HN 0.279 nan 8.210 nan 0.000 0.585 271 K N 4.487 124.869 120.400 -0.030 0.000 2.138 271 K HA 0.216 4.535 4.320 -0.001 0.000 0.251 271 K C 0.226 176.816 176.600 -0.017 0.000 1.015 271 K CA -0.353 55.917 56.287 -0.028 0.000 0.917 271 K CB 0.663 33.138 32.500 -0.041 0.000 1.021 271 K HN 0.715 nan 8.250 nan 0.000 0.485 272 T N -1.360 113.186 114.554 -0.013 0.000 2.726 272 T HA 0.101 4.450 4.350 -0.001 0.000 0.294 272 T C 1.100 175.797 174.700 -0.004 0.000 1.013 272 T CA -0.424 61.672 62.100 -0.007 0.000 0.996 272 T CB 0.670 69.535 68.868 -0.005 0.000 1.016 272 T HN 0.450 nan 8.240 nan 0.000 0.529 273 K N 0.583 120.982 120.400 -0.000 0.000 2.001 273 K HA -0.152 4.168 4.320 -0.001 0.000 0.214 273 K C 2.231 178.833 176.600 0.004 0.000 1.050 273 K CA 1.872 58.160 56.287 0.003 0.000 0.934 273 K CB -0.321 32.181 32.500 0.003 0.000 0.718 273 K HN 0.511 nan 8.250 nan 0.000 0.443 274 N N 0.120 118.822 118.700 0.003 0.000 2.381 274 N HA -0.086 4.653 4.740 -0.001 0.000 0.182 274 N C 1.741 177.251 175.510 0.000 0.000 1.025 274 N CA 1.110 54.163 53.050 0.004 0.000 0.888 274 N CB -0.416 38.074 38.487 0.005 0.000 0.965 274 N HN 0.334 nan 8.380 nan 0.000 0.438 275 G N 0.483 109.279 108.800 -0.006 0.000 2.422 275 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 275 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 275 G C 1.480 176.359 174.900 -0.035 0.000 1.140 275 G CA 0.220 45.309 45.100 -0.018 0.000 0.775 275 G HN 0.222 nan 8.290 nan 0.000 0.545 276 M N 0.747 120.333 119.600 -0.025 0.000 2.447 276 M HA 0.236 4.715 4.480 -0.001 0.000 0.264 276 M C 1.633 177.922 176.300 -0.018 0.000 1.095 276 M CA -0.054 55.226 55.300 -0.034 0.000 1.125 276 M CB 0.023 32.646 32.600 0.037 0.000 1.389 276 M HN 0.213 nan 8.290 nan 0.000 0.459 277 A N 1.468 124.288 122.820 0.000 0.000 2.565 277 A HA 0.144 4.463 4.320 -0.001 0.000 0.237 277 A C 1.231 178.810 177.584 -0.009 0.000 1.053 277 A CA 0.927 52.968 52.037 0.007 0.000 0.755 277 A CB -0.457 18.552 19.000 0.016 0.000 0.980 277 A HN 0.773 nan 8.150 nan 0.000 0.506 278 T N 0.015 114.549 114.554 -0.034 0.000 4.210 278 T HA -0.189 4.161 4.350 -0.001 0.000 0.329 278 T C 0.538 175.160 174.700 -0.129 0.000 0.793 278 T CA 1.558 63.611 62.100 -0.079 0.000 1.935 278 T CB -2.101 66.888 68.868 0.202 0.000 1.918 278 T HN 0.717 nan 8.240 nan 0.000 0.875 279 M N 0.529 120.009 119.600 -0.199 0.000 2.618 279 M HA 0.155 4.635 4.480 -0.001 0.000 0.240 279 M C 2.112 178.198 176.300 -0.357 0.000 1.123 279 M CA 1.263 56.361 55.300 -0.337 0.000 1.060 279 M CB -0.425 31.803 32.600 -0.619 0.000 1.535 279 M HN 0.837 nan 8.290 nan 0.000 0.507 280 K N -0.869 119.359 120.400 -0.287 0.000 2.365 280 K HA -0.066 4.254 4.320 -0.001 0.000 0.199 280 K C 0.806 177.252 176.600 -0.256 0.000 1.045 280 K CA 1.055 57.197 56.287 -0.243 0.000 0.962 280 K CB -0.343 31.951 32.500 -0.343 0.000 0.759 280 K HN 0.076 nan 8.250 nan 0.000 0.469 281 F N 1.803 121.708 119.950 -0.075 0.000 2.769 281 F HA 0.108 4.635 4.527 -0.001 0.000 0.304 281 F C 0.880 176.637 175.800 -0.071 0.000 1.158 281 F CA -0.319 57.636 58.000 -0.074 0.000 1.398 281 F CB -0.214 38.749 39.000 -0.061 0.000 1.094 281 F HN 0.070 nan 8.300 nan 0.000 0.553 282 D N 0.263 120.686 120.400 0.038 0.000 2.349 282 D HA -0.040 4.600 4.640 -0.001 0.000 0.224 282 D C 1.530 177.839 176.300 0.015 0.000 1.029 282 D CA 0.639 54.642 54.000 0.007 0.000 0.879 282 D CB 0.043 40.800 40.800 -0.072 0.000 0.906 282 D HN 0.212 nan 8.370 nan 0.000 0.528 283 M N -2.717 116.885 119.600 0.002 0.000 2.412 283 M HA 0.321 4.800 4.480 -0.001 0.000 0.315 283 M C 1.276 177.583 176.300 0.011 0.000 1.092 283 M CA -0.351 54.934 55.300 -0.025 0.000 0.974 283 M CB -0.605 31.890 32.600 -0.175 0.000 1.437 283 M HN -0.188 nan 8.290 nan 0.000 0.524 284 C N 1.534 120.871 119.300 0.062 0.000 2.403 284 C HA -0.059 4.401 4.460 -0.001 0.000 0.277 284 C C 2.852 177.893 174.990 0.084 0.000 1.248 284 C CA 1.785 60.845 59.018 0.070 0.000 1.762 284 C CB -1.564 26.212 27.740 0.059 0.000 2.014 284 C HN 0.846 nan 8.230 nan 0.000 0.486 285 G N 0.296 109.170 108.800 0.124 0.000 2.446 285 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.217 285 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.217 285 G C 1.882 176.878 174.900 0.160 0.000 1.168 285 G CA 1.167 46.378 45.100 0.185 0.000 0.771 285 G HN 0.632 nan 8.290 nan 0.000 0.551 286 A N 1.102 124.019 122.820 0.162 0.000 1.898 286 A HA 0.295 4.615 4.320 -0.001 0.000 0.216 286 A C 2.838 180.533 177.584 0.184 0.000 1.181 286 A CA 2.263 54.417 52.037 0.194 0.000 0.620 286 A CB -0.833 18.347 19.000 0.300 0.000 0.819 286 A HN 0.836 nan 8.150 nan 0.000 0.442 287 A N 0.397 123.319 122.820 0.170 0.000 1.908 287 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 287 A C 1.863 179.508 177.584 0.102 0.000 1.181 287 A CA 1.976 54.119 52.037 0.176 0.000 0.627 287 A CB -0.654 18.441 19.000 0.158 0.000 0.818 287 A HN 0.541 nan 8.150 nan 0.000 0.445 288 N N -0.075 118.637 118.700 0.020 0.000 2.270 288 N HA -0.071 4.668 4.740 -0.001 0.000 0.181 288 N C 1.545 176.948 175.510 -0.179 0.000 1.016 288 N CA 1.283 54.278 53.050 -0.090 0.000 0.870 288 N CB -0.501 37.898 38.487 -0.146 0.000 0.979 288 N HN 0.261 nan 8.380 nan 0.000 0.431 289 V N 0.435 120.263 119.914 -0.143 0.000 2.295 289 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 289 V C 2.312 178.390 176.094 -0.028 0.000 1.049 289 V CA 1.115 63.341 62.300 -0.123 0.000 1.024 289 V CB -0.483 31.342 31.823 0.003 0.000 0.648 289 V HN 0.069 nan 8.190 nan 0.000 0.447 290 V N 0.977 120.914 119.914 0.038 0.000 2.332 290 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 290 V C 2.634 178.812 176.094 0.141 0.000 1.055 290 V CA 2.266 64.641 62.300 0.125 0.000 1.038 290 V CB -1.488 30.405 31.823 0.117 0.000 0.651 290 V HN 0.619 nan 8.190 nan 0.000 0.450 291 G N -0.179 108.661 108.800 0.068 0.000 2.418 291 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 291 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 291 G C 1.582 176.480 174.900 -0.003 0.000 1.158 291 G CA 1.092 46.210 45.100 0.029 0.000 0.771 291 G HN 0.494 nan 8.290 nan 0.000 0.545 292 I N 0.516 121.052 120.570 -0.057 0.000 2.179 292 I HA -0.149 4.021 4.170 -0.001 0.000 0.242 292 I C 2.646 178.736 176.117 -0.046 0.000 1.088 292 I CA 0.907 62.162 61.300 -0.074 0.000 1.357 292 I CB -0.182 37.736 38.000 -0.137 0.000 1.051 292 I HN 0.146 nan 8.210 nan 0.000 0.409 293 I N 0.405 120.958 120.570 -0.029 0.000 2.315 293 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 293 I C 2.581 178.666 176.117 -0.054 0.000 1.117 293 I CA 1.220 62.471 61.300 -0.082 0.000 1.404 293 I CB -0.324 37.615 38.000 -0.100 0.000 1.071 293 I HN 0.228 nan 8.210 nan 0.000 0.419 294 E N 1.670 121.961 120.200 0.152 0.000 2.085 294 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 294 E C 2.112 178.745 176.600 0.055 0.000 0.994 294 E CA 1.869 58.409 56.400 0.233 0.000 0.801 294 E CB -0.161 29.687 29.700 0.246 0.000 0.743 294 E HN 0.423 nan 8.360 nan 0.000 0.453 295 A N 0.764 123.584 122.820 0.001 0.000 1.873 295 A HA 0.037 4.356 4.320 -0.001 0.000 0.215 295 A C 2.474 180.009 177.584 -0.082 0.000 1.186 295 A CA 1.968 53.986 52.037 -0.032 0.000 0.616 295 A CB -1.079 17.904 19.000 -0.030 0.000 0.823 295 A HN 0.412 nan 8.150 nan 0.000 0.442 296 A N 0.376 123.113 122.820 -0.139 0.000 1.933 296 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 296 A C 2.526 179.875 177.584 -0.392 0.000 1.175 296 A CA 2.471 54.379 52.037 -0.214 0.000 0.628 296 A CB -0.923 17.942 19.000 -0.224 0.000 0.814 296 A HN 0.967 nan 8.150 nan 0.000 0.444 297 S N -0.439 114.926 115.700 -0.558 0.000 2.387 297 S HA -0.105 4.365 4.470 -0.001 0.000 0.226 297 S C 1.993 176.512 174.600 -0.135 0.000 1.026 297 S CA 1.030 58.903 58.200 -0.544 0.000 0.972 297 S CB -0.402 62.537 63.200 -0.434 0.000 0.814 297 S HN 0.586 nan 8.310 nan 0.000 0.477 298 R N 0.637 121.089 120.500 -0.080 0.000 2.148 298 R HA 0.254 4.593 4.340 -0.001 0.000 0.223 298 R C 1.909 178.192 176.300 -0.029 0.000 1.088 298 R CA 1.014 57.097 56.100 -0.029 0.000 0.985 298 R CB -0.403 29.890 30.300 -0.012 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.454 121.653 121.223 -0.039 0.000 2.554 299 L HA 0.024 4.364 4.340 -0.001 0.000 0.226 299 L C 0.215 177.085 176.870 -0.001 0.000 1.137 299 L CA 0.254 55.078 54.840 -0.026 0.000 0.863 299 L CB -0.135 41.907 42.059 -0.028 0.000 0.985 299 L HN 0.232 nan 8.230 nan 0.000 0.451 300 Q N 0.787 120.602 119.800 0.026 0.000 2.451 300 Q HA -0.186 4.154 4.340 -0.001 0.000 0.305 300 Q C -0.453 175.618 176.000 0.119 0.000 1.345 300 Q CA 0.247 56.113 55.803 0.106 0.000 0.854 300 Q CB -1.613 27.163 28.738 0.063 0.000 1.162 300 Q HN 0.462 nan 8.270 nan 0.000 0.440 301 L N 1.588 122.895 121.223 0.140 0.000 2.416 301 L HA 0.180 4.520 4.340 -0.001 0.000 0.272 301 L C -1.262 175.690 176.870 0.136 0.000 1.161 301 L CA -1.624 53.280 54.840 0.108 0.000 0.845 301 L CB 0.070 42.175 42.059 0.078 0.000 1.119 301 L HN 0.017 nan 8.230 nan 0.000 0.464 302 P HA 0.074 nan 4.420 nan 0.000 0.226 302 P C -0.798 176.491 177.300 -0.017 0.000 1.783 302 P CA 0.104 63.202 63.100 -0.004 0.000 0.980 302 P CB -0.243 31.442 31.700 -0.025 0.000 1.967 303 V N -1.354 118.572 119.914 0.021 0.000 2.925 303 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 303 V C -0.604 175.477 176.094 -0.021 0.000 1.104 303 V CA -1.181 61.129 62.300 0.015 0.000 0.954 303 V CB 2.429 34.286 31.823 0.058 0.000 1.022 303 V HN -0.078 nan 8.190 nan 0.000 0.427 304 N N 2.853 121.532 118.700 -0.034 0.000 2.426 304 N HA 0.725 5.464 4.740 -0.001 0.000 0.275 304 N C -0.914 174.616 175.510 0.032 0.000 1.019 304 N CA -0.152 52.864 53.050 -0.056 0.000 0.941 304 N CB 1.519 39.966 38.487 -0.067 0.000 1.123 304 N HN 0.791 nan 8.380 nan 0.000 0.486 305 I N 1.029 121.639 120.570 0.068 0.000 2.498 305 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 305 I C -0.573 175.538 176.117 -0.011 0.000 1.032 305 I CA -1.093 60.254 61.300 0.080 0.000 1.073 305 I CB 2.410 40.503 38.000 0.154 0.000 1.251 305 I HN 0.026 nan 8.210 nan 0.000 0.426 306 V N 5.588 125.457 119.914 -0.075 0.000 2.409 306 V HA 0.787 4.907 4.120 -0.001 0.000 0.291 306 V C 0.028 176.050 176.094 -0.120 0.000 1.020 306 V CA -0.074 62.106 62.300 -0.198 0.000 0.848 306 V CB 1.498 33.033 31.823 -0.480 0.000 0.990 306 V HN 0.836 nan 8.190 nan 0.000 0.430 307 G N 5.518 114.261 108.800 -0.094 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 -1.218 173.682 174.900 -0.000 0.000 1.158 307 G CA -0.423 44.663 45.100 -0.023 0.000 0.912 307 G HN 0.812 nan 8.290 nan 0.000 0.456 308 V N 3.532 123.486 119.914 0.066 0.000 2.444 308 V HA 0.460 4.580 4.120 -0.001 0.000 0.294 308 V C -0.183 175.979 176.094 0.113 0.000 1.022 308 V CA -0.608 61.767 62.300 0.125 0.000 0.850 308 V CB 1.357 33.324 31.823 0.239 0.000 0.992 308 V HN 0.611 nan 8.190 nan 0.000 0.426 309 L N 4.245 125.508 121.223 0.066 0.000 2.325 309 L HA 0.795 5.134 4.340 -0.001 0.000 0.281 309 L C 0.291 177.190 176.870 0.049 0.000 1.004 309 L CA -0.697 54.183 54.840 0.066 0.000 0.823 309 L CB 1.845 43.910 42.059 0.011 0.000 1.236 309 L HN 0.690 nan 8.230 nan 0.000 0.415 310 A N 3.044 125.915 122.820 0.086 0.000 2.366 310 A HA 0.553 4.873 4.320 -0.001 0.000 0.322 310 A C -0.322 177.309 177.584 0.079 0.000 1.397 310 A CA -0.341 51.734 52.037 0.063 0.000 0.984 310 A CB -0.009 19.045 19.000 0.090 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.502 121.840 119.300 0.063 0.000 2.303 311 C HA 0.913 5.373 4.460 -0.001 0.000 0.326 311 C C 0.715 175.742 174.990 0.061 0.000 1.285 311 C CA 0.006 59.085 59.018 0.101 0.000 1.675 311 C CB -0.008 27.830 27.740 0.164 0.000 2.289 311 C HN 1.093 nan 8.230 nan 0.000 0.512 312 A N 2.504 125.357 122.820 0.055 0.000 2.599 312 A HA 0.806 5.125 4.320 -0.001 0.000 0.290 312 A C -1.516 176.089 177.584 0.035 0.000 1.101 312 A CA -0.467 51.590 52.037 0.034 0.000 0.674 312 A CB 1.148 20.162 19.000 0.022 0.000 1.277 312 A HN 0.786 nan 8.150 nan 0.000 0.419 313 E N 0.824 121.045 120.200 0.034 0.000 2.185 313 E HA 0.297 4.647 4.350 -0.001 0.000 0.261 313 E C -1.211 175.416 176.600 0.044 0.000 0.879 313 E CA -0.635 55.800 56.400 0.059 0.000 0.756 313 E CB 0.916 30.667 29.700 0.086 0.000 1.152 313 E HN 0.540 nan 8.360 nan 0.000 0.416 314 N N 5.710 124.437 118.700 0.044 0.000 2.448 314 N HA 0.136 4.876 4.740 -0.001 0.000 0.250 314 N C -1.008 174.523 175.510 0.035 0.000 1.136 314 N CA 0.268 53.331 53.050 0.021 0.000 0.953 314 N CB 0.235 38.718 38.487 -0.006 0.000 1.251 314 N HN 0.500 nan 8.380 nan 0.000 0.502 315 M N 2.214 121.822 119.600 0.012 0.000 2.727 315 M HA 0.486 4.966 4.480 -0.001 0.000 0.300 315 M C -0.275 175.985 176.300 -0.068 0.000 1.246 315 M CA -0.768 54.526 55.300 -0.011 0.000 0.835 315 M CB 1.658 34.251 32.600 -0.011 0.000 1.755 315 M HN 0.148 nan 8.290 nan 0.000 0.473 316 I N 2.462 122.952 120.570 -0.133 0.000 2.354 316 I HA 0.361 4.530 4.170 -0.001 0.000 0.292 316 I C -0.112 175.913 176.117 -0.152 0.000 0.989 316 I CA -0.357 60.782 61.300 -0.268 0.000 1.188 316 I CB 1.153 38.877 38.000 -0.461 0.000 1.342 316 I HN 0.711 nan 8.210 nan 0.000 0.457 317 N N 4.574 123.235 118.700 -0.064 0.000 3.364 317 N HA 0.072 4.811 4.740 -0.001 0.000 0.294 317 N C 0.225 175.809 175.510 0.123 0.000 1.562 317 N CA -0.758 52.300 53.050 0.013 0.000 0.862 317 N CB 0.466 38.952 38.487 -0.002 0.000 1.691 317 N HN 0.588 nan 8.380 nan 0.000 0.572 318 E N -1.033 119.222 120.200 0.092 0.000 2.267 318 E HA -0.017 4.333 4.350 -0.001 0.000 0.197 318 E C 0.652 177.321 176.600 0.115 0.000 0.998 318 E CA 1.518 57.980 56.400 0.105 0.000 0.830 318 E CB -0.109 29.628 29.700 0.061 0.000 0.751 318 E HN 0.563 nan 8.360 nan 0.000 0.491 319 A N 1.188 124.080 122.820 0.120 0.000 2.630 319 A HA 0.227 4.546 4.320 -0.001 0.000 0.287 319 A C 0.449 178.121 177.584 0.147 0.000 1.040 319 A CA -0.118 51.989 52.037 0.116 0.000 0.971 319 A CB 0.347 19.400 19.000 0.089 0.000 1.241 319 A HN 0.243 nan 8.150 nan 0.000 0.558 320 S N 0.471 116.290 115.700 0.197 0.000 2.600 320 S HA 0.520 4.989 4.470 -0.001 0.000 0.265 320 S C 0.649 175.401 174.600 0.253 0.000 1.325 320 S CA -0.258 58.064 58.200 0.204 0.000 1.002 320 S CB 0.066 63.375 63.200 0.181 0.000 0.921 320 S HN 0.724 nan 8.310 nan 0.000 0.554 321 M N 0.356 120.092 119.600 0.227 0.000 2.252 321 M HA 0.390 4.869 4.480 -0.001 0.000 0.333 321 M C -0.727 175.720 176.300 0.245 0.000 1.111 321 M CA 0.262 55.727 55.300 0.276 0.000 1.140 321 M CB -0.180 32.563 32.600 0.239 0.000 1.538 321 M HN 0.586 nan 8.290 nan 0.000 0.448 322 K N 1.833 122.329 120.400 0.161 0.000 2.435 322 K HA 0.645 4.965 4.320 -0.001 0.000 0.251 322 K C -2.886 173.736 176.600 0.037 0.000 0.954 322 K CA -1.982 54.322 56.287 0.028 0.000 0.820 322 K CB 1.468 33.881 32.500 -0.145 0.000 1.292 322 K HN 0.334 nan 8.250 nan 0.000 0.436 323 P HA -0.024 nan 4.420 nan 0.000 0.265 323 P C -0.642 176.643 177.300 -0.024 0.000 1.193 323 P CA 0.778 63.878 63.100 0.000 0.000 0.765 323 P CB 0.330 32.023 31.700 -0.012 0.000 0.823 324 D N -0.811 119.578 120.400 -0.019 0.000 2.277 324 D HA -0.117 4.522 4.640 -0.001 0.000 0.167 324 D C -0.238 176.009 176.300 -0.089 0.000 0.974 324 D CA 0.902 54.876 54.000 -0.043 0.000 1.013 324 D CB -1.487 39.283 40.800 -0.050 0.000 1.086 324 D HN 0.400 nan 8.370 nan 0.000 0.498 325 D N 0.617 120.950 120.400 -0.112 0.000 2.455 325 D HA 0.276 4.916 4.640 -0.001 0.000 0.241 325 D C 0.211 176.265 176.300 -0.411 0.000 1.138 325 D CA 0.369 54.187 54.000 -0.304 0.000 0.877 325 D CB 1.018 41.644 40.800 -0.289 0.000 1.187 325 D HN -0.095 nan 8.370 nan 0.000 0.451 326 V N 3.739 123.311 119.914 -0.570 0.000 2.448 326 V HA 0.451 4.570 4.120 -0.001 0.000 0.295 326 V C -0.388 175.351 176.094 -0.591 0.000 1.025 326 V CA -0.677 61.386 62.300 -0.396 0.000 0.859 326 V CB 0.806 32.523 31.823 -0.175 0.000 0.988 326 V HN 0.308 nan 8.190 nan 0.000 0.431 327 F N 0.998 120.982 119.950 0.056 0.000 2.579 327 F HA 0.627 5.153 4.527 -0.001 0.000 0.324 327 F C 0.587 176.417 175.800 0.050 0.000 1.058 327 F CA -0.820 57.212 58.000 0.053 0.000 0.944 327 F CB 2.043 41.081 39.000 0.063 0.000 1.245 327 F HN 0.267 nan 8.300 nan 0.000 0.477 328 T N 1.864 116.566 114.554 0.246 0.000 2.743 328 T HA 0.640 4.989 4.350 -0.001 0.000 0.292 328 T C 0.167 174.927 174.700 0.099 0.000 0.972 328 T CA -0.601 61.576 62.100 0.129 0.000 0.967 328 T CB 0.950 69.862 68.868 0.074 0.000 0.926 328 T HN 0.752 nan 8.240 nan 0.000 0.459 329 A N 2.575 125.441 122.820 0.076 0.000 2.327 329 A HA 0.431 4.750 4.320 -0.001 0.000 0.255 329 A C 1.608 179.128 177.584 -0.106 0.000 1.099 329 A CA -0.476 51.568 52.037 0.013 0.000 0.801 329 A CB -0.051 19.003 19.000 0.090 0.000 1.062 329 A HN 0.837 nan 8.150 nan 0.000 0.496 330 L N 1.158 122.259 121.223 -0.204 0.000 2.131 330 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 330 L C 2.646 179.198 176.870 -0.530 0.000 1.092 330 L CA 2.781 57.427 54.840 -0.324 0.000 0.759 330 L CB -0.557 41.278 42.059 -0.374 0.000 0.903 330 L HN 0.855 nan 8.230 nan 0.000 0.435 331 S N -1.278 113.936 115.700 -0.810 0.000 2.474 331 S HA 0.096 4.566 4.470 -0.001 0.000 0.235 331 S C 1.722 176.049 174.600 -0.454 0.000 0.997 331 S CA 0.701 58.176 58.200 -1.208 0.000 0.949 331 S CB -0.410 62.300 63.200 -0.817 0.000 0.766 331 S HN 0.778 nan 8.310 nan 0.000 0.517 332 G N 0.372 109.028 108.800 -0.239 0.000 2.194 332 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.236 332 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.236 332 G C -0.216 174.649 174.900 -0.059 0.000 0.987 332 G CA 0.043 45.078 45.100 -0.109 0.000 0.635 332 G HN 0.604 nan 8.290 nan 0.000 0.520 333 E N 1.625 121.790 120.200 -0.057 0.000 2.366 333 E HA 0.466 4.815 4.350 -0.001 0.000 0.266 333 E C 0.713 177.339 176.600 0.044 0.000 1.051 333 E CA 0.392 56.784 56.400 -0.013 0.000 0.884 333 E CB 0.678 30.358 29.700 -0.034 0.000 1.006 333 E HN 0.389 nan 8.360 nan 0.000 0.417 334 T N -1.242 113.338 114.554 0.043 0.000 2.845 334 T HA 0.440 4.789 4.350 -0.001 0.000 0.288 334 T C -0.171 174.597 174.700 0.113 0.000 0.980 334 T CA -0.889 61.254 62.100 0.073 0.000 1.071 334 T CB 0.862 69.753 68.868 0.039 0.000 0.941 334 T HN 0.106 nan 8.240 nan 0.000 0.487 335 V N 2.919 122.935 119.914 0.171 0.000 2.483 335 V HA 0.410 4.529 4.120 -0.001 0.000 0.297 335 V C 0.108 176.316 176.094 0.189 0.000 1.027 335 V CA -0.927 61.517 62.300 0.239 0.000 0.855 335 V CB 1.472 33.517 31.823 0.371 0.000 0.995 335 V HN 1.041 nan 8.190 nan 0.000 0.424 336 E N 3.677 123.968 120.200 0.153 0.000 2.229 336 E HA 0.428 4.777 4.350 -0.001 0.000 0.283 336 E C -1.132 175.546 176.600 0.131 0.000 1.030 336 E CA -0.435 56.022 56.400 0.095 0.000 0.836 336 E CB 1.596 31.337 29.700 0.068 0.000 1.068 336 E HN 0.507 nan 8.360 nan 0.000 0.401 337 V N 6.940 126.925 119.914 0.120 0.000 2.385 337 V HA 0.074 4.193 4.120 -0.001 0.000 0.269 337 V C 0.820 176.955 176.094 0.068 0.000 1.043 337 V CA -0.267 62.109 62.300 0.127 0.000 0.906 337 V CB 1.196 33.150 31.823 0.218 0.000 0.995 337 V HN 0.880 nan 8.190 nan 0.000 0.467 338 M N 2.866 122.497 119.600 0.052 0.000 2.367 338 M HA 0.295 4.774 4.480 -0.001 0.000 0.256 338 M C 0.387 176.660 176.300 -0.045 0.000 1.091 338 M CA 0.419 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 0.667 nan 8.290 nan 0.000 0.498 339 N N 0.303 118.946 118.700 -0.096 0.000 2.549 339 N HA 0.138 4.877 4.740 -0.001 0.000 0.290 339 N C 0.440 175.881 175.510 -0.115 0.000 1.122 339 N CA 0.171 53.090 53.050 -0.218 0.000 0.885 339 N CB 1.326 39.425 38.487 -0.647 0.000 1.455 339 N HN 0.064 nan 8.380 nan 0.000 0.521 340 T N -0.899 113.626 114.554 -0.049 0.000 3.072 340 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 340 T C 1.002 175.682 174.700 -0.033 0.000 1.127 340 T CA 0.774 62.873 62.100 -0.001 0.000 1.107 340 T CB 0.078 68.984 68.868 0.063 0.000 0.910 340 T HN 0.314 nan 8.240 nan 0.000 0.513 341 D N 1.799 122.155 120.400 -0.073 0.000 2.347 341 D HA 0.198 4.837 4.640 -0.001 0.000 0.213 341 D C 1.273 177.531 176.300 -0.069 0.000 0.985 341 D CA 0.221 54.178 54.000 -0.072 0.000 0.879 341 D CB -0.310 40.440 40.800 -0.083 0.000 0.919 341 D HN 0.547 nan 8.370 nan 0.000 0.526 342 A N 1.109 123.877 122.820 -0.086 0.000 3.197 342 A HA 0.107 4.426 4.320 -0.001 0.000 0.263 342 A C 1.476 179.024 177.584 -0.060 0.000 1.524 342 A CA -0.274 51.725 52.037 -0.063 0.000 1.176 342 A CB -0.353 18.608 19.000 -0.065 0.000 1.096 342 A HN 0.185 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 -0.054 4.295 4.350 -0.001 0.000 0.192 343 E C 1.529 178.127 176.600 -0.005 0.000 0.987 343 E CA 1.266 57.652 56.400 -0.022 0.000 0.841 343 E CB -0.795 28.895 29.700 -0.017 0.000 0.783 343 E HN 0.373 nan 8.360 nan 0.000 0.481 344 G N 2.857 111.662 108.800 0.008 0.000 2.421 344 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.216 344 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.216 344 G C 1.883 176.815 174.900 0.054 0.000 1.171 344 G CA 1.380 46.506 45.100 0.043 0.000 0.775 344 G HN 0.447 nan 8.290 nan 0.000 0.543 345 R N 0.300 120.814 120.500 0.023 0.000 2.152 345 R HA 0.103 4.443 4.340 -0.001 0.000 0.232 345 R C 2.292 178.670 176.300 0.129 0.000 1.117 345 R CA 1.066 57.200 56.100 0.056 0.000 0.981 345 R CB -0.627 29.636 30.300 -0.061 0.000 0.870 345 R HN 0.394 nan 8.270 nan 0.000 0.451 346 L N 1.586 122.837 121.223 0.046 0.000 2.044 346 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 346 L C 2.744 179.640 176.870 0.044 0.000 1.075 346 L CA 1.153 56.043 54.840 0.084 0.000 0.747 346 L CB -0.502 41.575 42.059 0.029 0.000 0.903 346 L HN 0.149 nan 8.230 nan 0.000 0.435 347 V N -2.594 117.346 119.914 0.044 0.000 2.515 347 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 347 V C 2.217 178.356 176.094 0.076 0.000 1.058 347 V CA 1.216 63.551 62.300 0.058 0.000 1.064 347 V CB -0.640 31.219 31.823 0.060 0.000 0.675 347 V HN 0.325 nan 8.190 nan 0.000 0.461 348 L N 0.703 121.976 121.223 0.083 0.000 2.093 348 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 348 L C 3.052 179.949 176.870 0.045 0.000 1.085 348 L CA 1.532 56.435 54.840 0.106 0.000 0.755 348 L CB -0.860 41.280 42.059 0.135 0.000 0.904 348 L HN 0.421 nan 8.230 nan 0.000 0.435 349 A N -0.002 122.757 122.820 -0.102 0.000 1.883 349 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 349 A C 1.950 179.286 177.584 -0.413 0.000 1.186 349 A CA 2.235 53.925 52.037 -0.578 0.000 0.624 349 A CB -0.592 17.725 19.000 -1.137 0.000 0.822 349 A HN 0.339 nan 8.150 nan 0.000 0.444 350 D N -0.358 119.942 120.400 -0.167 0.000 2.144 350 D HA 0.015 4.654 4.640 -0.001 0.000 0.200 350 D C 2.219 178.676 176.300 0.262 0.000 0.978 350 D CA 1.439 55.465 54.000 0.044 0.000 0.833 350 D CB -0.335 40.560 40.800 0.158 0.000 0.961 350 D HN 0.416 nan 8.370 nan 0.000 0.470 351 A N 0.250 123.218 122.820 0.246 0.000 1.897 351 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 351 A C 2.474 180.245 177.584 0.312 0.000 1.181 351 A CA 0.940 53.166 52.037 0.315 0.000 0.620 351 A CB -0.632 18.504 19.000 0.225 0.000 0.821 351 A HN 0.131 nan 8.150 nan 0.000 0.443 352 V N -1.314 118.742 119.914 0.235 0.000 2.343 352 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 352 V C 2.261 178.501 176.094 0.243 0.000 1.051 352 V CA 2.096 64.523 62.300 0.212 0.000 1.036 352 V CB -0.872 31.105 31.823 0.257 0.000 0.654 352 V HN 0.619 nan 8.190 nan 0.000 0.451 353 F N -0.171 119.880 119.950 0.168 0.000 2.134 353 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 353 F C 2.293 178.186 175.800 0.156 0.000 1.097 353 F CA 1.975 60.071 58.000 0.161 0.000 1.264 353 F CB -0.430 38.673 39.000 0.171 0.000 1.001 353 F HN 0.264 nan 8.300 nan 0.000 0.479 354 Y N 0.545 120.966 120.300 0.202 0.000 2.242 354 Y HA -0.103 4.447 4.550 -0.001 0.000 0.291 354 Y C 2.300 178.309 175.900 0.183 0.000 1.137 354 Y CA 1.375 59.582 58.100 0.178 0.000 1.181 354 Y CB -0.885 37.799 38.460 0.374 0.000 0.989 354 Y HN 0.056 nan 8.280 nan 0.000 0.527 355 A N 0.185 123.097 122.820 0.154 0.000 1.972 355 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 355 A C 2.044 179.639 177.584 0.017 0.000 1.169 355 A CA 1.815 53.898 52.037 0.077 0.000 0.635 355 A CB -0.879 18.169 19.000 0.079 0.000 0.810 355 A HN 0.556 nan 8.150 nan 0.000 0.446 356 N N -0.120 118.533 118.700 -0.079 0.000 2.459 356 N HA -0.103 4.637 4.740 -0.001 0.000 0.181 356 N C 1.754 177.141 175.510 -0.205 0.000 1.046 356 N CA 0.912 53.876 53.050 -0.143 0.000 0.904 356 N CB -0.207 38.161 38.487 -0.198 0.000 0.964 356 N HN 0.505 nan 8.380 nan 0.000 0.444 357 Q N -0.899 118.729 119.800 -0.287 0.000 2.170 357 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 357 Q C 0.936 176.740 176.000 -0.327 0.000 0.976 357 Q CA 0.992 56.582 55.803 -0.355 0.000 0.858 357 Q CB -0.327 28.132 28.738 -0.464 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.183 121.340 120.300 -0.239 0.000 2.632 358 Y HA -0.039 4.511 4.550 -0.001 0.000 0.301 358 Y C 0.311 176.140 175.900 -0.119 0.000 1.172 358 Y CA 0.256 58.255 58.100 -0.168 0.000 1.328 358 Y CB -0.069 38.296 38.460 -0.159 0.000 1.016 358 Y HN 0.173 nan 8.280 nan 0.000 0.529 359 Q N -0.185 119.608 119.800 -0.011 0.000 2.453 359 Q HA -0.194 4.145 4.340 -0.001 0.000 0.350 359 Q C -2.615 173.390 176.000 0.007 0.000 1.447 359 Q CA -0.344 55.445 55.803 -0.025 0.000 0.968 359 Q CB -1.329 27.385 28.738 -0.040 0.000 1.175 359 Q HN 0.265 nan 8.270 nan 0.000 0.354 360 P HA 0.064 nan 4.420 nan 0.000 0.278 360 P C 0.537 177.850 177.300 0.020 0.000 1.258 360 P CA -0.209 62.903 63.100 0.020 0.000 0.811 360 P CB 1.039 32.746 31.700 0.011 0.000 1.063 361 S N -0.005 115.720 115.700 0.042 0.000 2.406 361 S HA 0.076 4.546 4.470 -0.001 0.000 0.228 361 S C 0.731 175.371 174.600 0.066 0.000 1.020 361 S CA 0.540 58.772 58.200 0.054 0.000 0.965 361 S CB -0.317 62.927 63.200 0.073 0.000 0.798 361 S HN 0.394 nan 8.310 nan 0.000 0.488 362 V N 0.426 120.383 119.914 0.071 0.000 3.048 362 V HA 0.550 4.670 4.120 -0.001 0.000 0.303 362 V C -1.999 174.096 176.094 0.001 0.000 1.214 362 V CA -1.207 61.123 62.300 0.051 0.000 0.984 362 V CB 2.170 34.053 31.823 0.101 0.000 1.054 362 V HN 0.433 nan 8.190 nan 0.000 0.430 363 I N 6.273 126.792 120.570 -0.085 0.000 2.378 363 I HA 0.537 4.706 4.170 -0.001 0.000 0.291 363 I C -0.357 175.638 176.117 -0.203 0.000 0.992 363 I CA -0.392 60.791 61.300 -0.196 0.000 1.154 363 I CB 1.847 39.590 38.000 -0.427 0.000 1.315 363 I HN 0.464 nan 8.210 nan 0.000 0.448 364 M N 5.812 125.358 119.600 -0.090 0.000 2.190 364 M HA 0.305 4.784 4.480 -0.001 0.000 0.312 364 M C -1.287 174.957 176.300 -0.093 0.000 0.990 364 M CA -0.687 54.562 55.300 -0.084 0.000 0.927 364 M CB 1.842 34.451 32.600 0.014 0.000 1.571 364 M HN 0.532 nan 8.290 nan 0.000 0.427 365 D N 1.689 122.025 120.400 -0.107 0.000 2.198 365 D HA 0.673 5.312 4.640 -0.001 0.000 0.247 365 D C -1.392 174.799 176.300 -0.182 0.000 1.010 365 D CA -0.387 53.633 54.000 0.035 0.000 0.880 365 D CB 1.189 42.155 40.800 0.277 0.000 1.209 365 D HN 0.281 nan 8.370 nan 0.000 0.451 366 F N 0.931 121.050 119.950 0.282 0.000 2.507 366 F HA 0.719 5.245 4.527 -0.001 0.000 0.328 366 F C -0.001 175.917 175.800 0.198 0.000 1.136 366 F CA -0.748 57.395 58.000 0.238 0.000 0.930 366 F CB 2.323 41.416 39.000 0.155 0.000 1.166 366 F HN 0.688 nan 8.300 nan 0.000 0.436 367 A N 0.772 123.784 122.820 0.319 0.000 2.566 367 A HA 0.655 4.974 4.320 -0.001 0.000 0.297 367 A C -0.525 177.174 177.584 0.192 0.000 1.059 367 A CA -0.877 51.309 52.037 0.249 0.000 0.691 367 A CB 1.088 20.253 19.000 0.276 0.000 1.282 367 A HN 0.703 nan 8.150 nan 0.000 0.401 368 T N 1.555 116.198 114.554 0.148 0.000 3.364 368 T HA 0.450 4.799 4.350 -0.001 0.000 0.323 368 T C 0.862 175.624 174.700 0.105 0.000 1.323 368 T CA -0.332 61.833 62.100 0.108 0.000 1.073 368 T CB -0.588 68.327 68.868 0.078 0.000 1.150 368 T HN 0.462 nan 8.240 nan 0.000 0.727 369 L N 1.705 123.009 121.223 0.135 0.000 2.115 369 L HA 0.190 4.529 4.340 -0.001 0.000 0.200 369 L C 1.007 177.936 176.870 0.099 0.000 1.094 369 L CA 0.601 55.520 54.840 0.133 0.000 0.769 369 L CB -0.213 41.966 42.059 0.201 0.000 0.931 369 L HN 0.508 nan 8.230 nan 0.000 0.455 370 T N -1.102 113.521 114.554 0.115 0.000 2.823 370 T HA 0.352 4.702 4.350 -0.001 0.000 0.279 370 T C 0.820 175.567 174.700 0.079 0.000 0.998 370 T CA -0.194 61.965 62.100 0.099 0.000 0.994 370 T CB 1.876 70.820 68.868 0.125 0.000 0.960 370 T HN 0.290 nan 8.240 nan 0.000 0.448 371 G N 1.103 109.938 108.800 0.059 0.000 2.422 371 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.218 371 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.218 371 G C 1.644 176.576 174.900 0.053 0.000 1.140 371 G CA 0.626 45.753 45.100 0.046 0.000 0.775 371 G HN 0.828 nan 8.290 nan 0.000 0.545 372 A N 1.149 124.009 122.820 0.067 0.000 1.972 372 A HA 0.276 4.596 4.320 -0.001 0.000 0.219 372 A C 2.757 180.394 177.584 0.089 0.000 1.169 372 A CA 2.046 54.126 52.037 0.072 0.000 0.635 372 A CB -0.592 18.454 19.000 0.077 0.000 0.810 372 A HN 0.695 nan 8.150 nan 0.000 0.446 373 A N 0.034 122.923 122.820 0.115 0.000 1.933 373 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 373 A C 2.074 179.704 177.584 0.076 0.000 1.175 373 A CA 1.480 53.595 52.037 0.129 0.000 0.628 373 A CB -0.551 18.552 19.000 0.171 0.000 0.814 373 A HN 0.512 nan 8.150 nan 0.000 0.444 374 I N -0.424 120.178 120.570 0.054 0.000 2.252 374 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 374 I C 2.247 178.378 176.117 0.023 0.000 1.102 374 I CA 0.962 62.278 61.300 0.027 0.000 1.385 374 I CB -0.325 37.684 38.000 0.016 0.000 1.064 374 I HN 0.133 nan 8.210 nan 0.000 0.414 375 V N 1.140 121.071 119.914 0.029 0.000 2.407 375 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 375 V C 2.684 178.790 176.094 0.021 0.000 1.055 375 V CA 1.937 64.250 62.300 0.023 0.000 1.049 375 V CB -1.083 30.756 31.823 0.026 0.000 0.662 375 V HN 0.483 nan 8.190 nan 0.000 0.455 376 A N -0.239 122.600 122.820 0.032 0.000 1.841 376 A HA -0.032 4.287 4.320 -0.001 0.000 0.214 376 A C 2.035 179.622 177.584 0.004 0.000 1.195 376 A CA 1.686 53.739 52.037 0.026 0.000 0.611 376 A CB -0.327 18.703 19.000 0.051 0.000 0.835 376 A HN 0.499 nan 8.150 nan 0.000 0.443 377 L N -1.709 119.520 121.223 0.011 0.000 2.766 377 L HA 0.410 4.749 4.340 -0.001 0.000 0.242 377 L C 1.024 177.893 176.870 -0.002 0.000 1.136 377 L CA 0.217 55.056 54.840 -0.002 0.000 0.933 377 L CB -0.096 41.985 42.059 0.036 0.000 1.241 377 L HN 0.677 nan 8.230 nan 0.000 0.522 378 G N 0.802 109.603 108.800 0.000 0.000 2.712 378 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.683 378 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.683 378 G C -0.196 174.696 174.900 -0.013 0.000 1.320 378 G CA -0.036 45.062 45.100 -0.005 0.000 0.847 378 G HN 0.215 nan 8.290 nan 0.000 0.553 379 D N -0.574 119.812 120.400 -0.023 0.000 2.317 379 D HA 0.049 4.689 4.640 -0.001 0.000 0.211 379 D C 1.814 178.061 176.300 -0.089 0.000 0.966 379 D CA 1.634 55.605 54.000 -0.048 0.000 0.876 379 D CB 0.159 40.934 40.800 -0.040 0.000 0.927 379 D HN 0.495 nan 8.370 nan 0.000 0.519 380 D N -1.055 119.307 120.400 -0.063 0.000 2.398 380 D HA 0.063 4.702 4.640 -0.001 0.000 0.210 380 D C -0.151 176.104 176.300 -0.075 0.000 1.094 380 D CA -0.033 53.918 54.000 -0.081 0.000 0.839 380 D CB 0.035 40.829 40.800 -0.010 0.000 0.963 380 D HN 0.050 nan 8.370 nan 0.000 0.506 381 K N 0.155 120.531 120.400 -0.040 0.000 2.318 381 K HA 0.744 5.064 4.320 -0.001 0.000 0.249 381 K C -0.894 175.712 176.600 0.010 0.000 0.942 381 K CA -1.014 55.315 56.287 0.071 0.000 0.808 381 K CB 2.683 35.321 32.500 0.229 0.000 1.189 381 K HN 0.016 nan 8.250 nan 0.000 0.428 382 A N 1.163 124.042 122.820 0.099 0.000 2.303 382 A HA 0.720 5.039 4.320 -0.001 0.000 0.317 382 A C -0.695 176.983 177.584 0.156 0.000 1.149 382 A CA -0.637 51.476 52.037 0.127 0.000 0.822 382 A CB 0.972 20.154 19.000 0.304 0.000 1.131 382 A HN 0.734 nan 8.150 nan 0.000 0.493 383 A N 1.047 123.936 122.820 0.115 0.000 2.274 383 A HA 0.692 5.012 4.320 -0.001 0.000 0.309 383 A C 0.225 177.755 177.584 -0.091 0.000 1.226 383 A CA 0.170 52.199 52.037 -0.013 0.000 0.853 383 A CB 0.316 19.327 19.000 0.018 0.000 1.146 383 A HN 2.031 nan 8.150 nan 0.000 0.518 384 A N 2.164 124.815 122.820 -0.281 0.000 2.342 384 A HA 0.849 5.168 4.320 -0.001 0.000 0.323 384 A C -1.084 176.153 177.584 -0.578 0.000 1.125 384 A CA -0.378 51.462 52.037 -0.329 0.000 0.785 384 A CB 0.484 19.395 19.000 -0.148 0.000 1.221 384 A HN 0.703 nan 8.150 nan 0.000 0.463 385 F N 0.689 120.506 119.950 -0.221 0.000 2.529 385 F HA 0.516 5.042 4.527 -0.001 0.000 0.320 385 F C 0.190 175.886 175.800 -0.173 0.000 1.118 385 F CA -0.542 57.387 58.000 -0.118 0.000 0.915 385 F CB 2.352 41.341 39.000 -0.017 0.000 1.161 385 F HN 0.707 nan 8.300 nan 0.000 0.445 386 E N 0.386 120.609 120.200 0.038 0.000 2.202 386 E HA 0.658 5.007 4.350 -0.001 0.000 0.272 386 E C -1.000 175.605 176.600 0.008 0.000 0.951 386 E CA -0.910 55.483 56.400 -0.012 0.000 0.813 386 E CB 2.052 31.734 29.700 -0.030 0.000 1.151 386 E HN 0.339 nan 8.360 nan 0.000 0.398 387 S N 2.729 118.428 115.700 -0.001 0.000 2.775 387 S HA 0.350 4.819 4.470 -0.001 0.000 0.277 387 S C -0.876 173.737 174.600 0.022 0.000 1.156 387 S CA -0.425 57.773 58.200 -0.004 0.000 1.081 387 S CB -0.913 62.259 63.200 -0.047 0.000 1.054 387 S HN 0.761 nan 8.310 nan 0.000 0.482 388 N N 1.986 120.694 118.700 0.013 0.000 2.741 388 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 388 N C -0.458 175.067 175.510 0.025 0.000 1.115 388 N CA 1.064 54.125 53.050 0.018 0.000 0.724 388 N CB -1.364 37.133 38.487 0.017 0.000 1.090 388 N HN 0.635 nan 8.380 nan 0.000 0.558 389 S N -2.106 113.606 115.700 0.020 0.000 2.598 389 S HA 0.288 4.757 4.470 -0.001 0.000 0.209 389 S C 0.549 175.155 174.600 0.010 0.000 1.029 389 S CA -0.881 57.331 58.200 0.020 0.000 1.172 389 S CB 1.015 64.225 63.200 0.016 0.000 1.427 389 S HN 0.266 nan 8.310 nan 0.000 0.418 390 K N 0.950 121.358 120.400 0.014 0.000 2.097 390 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 390 K C 1.534 178.147 176.600 0.022 0.000 1.049 390 K CA 1.686 57.980 56.287 0.013 0.000 0.933 390 K CB -0.169 32.341 32.500 0.016 0.000 0.717 390 K HN 0.435 nan 8.250 nan 0.000 0.442 391 V N 1.292 121.227 119.914 0.036 0.000 2.283 391 V HA -0.228 3.892 4.120 -0.001 0.000 0.243 391 V C 2.171 178.309 176.094 0.074 0.000 1.039 391 V CA 1.611 63.943 62.300 0.053 0.000 1.016 391 V CB -0.291 31.568 31.823 0.060 0.000 0.650 391 V HN 0.292 nan 8.190 nan 0.000 0.449 392 I N -0.344 120.275 120.570 0.082 0.000 2.286 392 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 392 I C 2.383 178.505 176.117 0.010 0.000 1.115 392 I CA 1.267 62.629 61.300 0.103 0.000 1.392 392 I CB -0.349 37.709 38.000 0.097 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.149 122.361 121.223 -0.018 0.000 2.017 393 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 393 L C 2.070 178.939 176.870 -0.002 0.000 1.073 393 L CA 1.972 56.789 54.840 -0.037 0.000 0.745 393 L CB -0.844 41.181 42.059 -0.056 0.000 0.894 393 L HN 0.158 nan 8.230 nan 0.000 0.432 394 N N 0.124 118.835 118.700 0.018 0.000 2.149 394 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 394 N C 1.479 177.016 175.510 0.045 0.000 1.019 394 N CA 1.531 54.598 53.050 0.029 0.000 0.857 394 N CB -0.379 38.129 38.487 0.035 0.000 0.997 394 N HN 0.445 nan 8.380 nan 0.000 0.426 395 D N 0.088 120.535 120.400 0.079 0.000 2.117 395 D HA -0.036 4.604 4.640 -0.001 0.000 0.198 395 D C 2.004 178.372 176.300 0.114 0.000 0.982 395 D CA 0.599 54.676 54.000 0.128 0.000 0.828 395 D CB -0.162 40.782 40.800 0.239 0.000 0.967 395 D HN 0.315 nan 8.370 nan 0.000 0.464 396 I N 0.516 121.116 120.570 0.051 0.000 2.315 396 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 396 I C 2.322 178.438 176.117 -0.002 0.000 1.117 396 I CA 0.515 61.816 61.300 0.002 0.000 1.404 396 I CB -0.054 37.909 38.000 -0.063 0.000 1.071 396 I HN -0.051 nan 8.210 nan 0.000 0.419 397 L N -0.118 121.100 121.223 -0.008 0.000 2.131 397 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 397 L C 2.671 179.505 176.870 -0.060 0.000 1.092 397 L CA 1.073 55.879 54.840 -0.057 0.000 0.759 397 L CB -0.579 41.449 42.059 -0.052 0.000 0.903 397 L HN 0.332 nan 8.230 nan 0.000 0.435 398 Q N 0.096 119.887 119.800 -0.014 0.000 2.049 398 Q HA -0.118 4.222 4.340 -0.001 0.000 0.198 398 Q C 2.375 178.366 176.000 -0.014 0.000 0.971 398 Q CA 1.556 57.356 55.803 -0.005 0.000 0.833 398 Q CB -0.138 28.613 28.738 0.021 0.000 0.896 398 Q HN 0.519 nan 8.270 nan 0.000 0.434 399 I N 1.012 121.585 120.570 0.005 0.000 2.163 399 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 399 I C 2.531 178.615 176.117 -0.056 0.000 1.085 399 I CA 1.542 62.839 61.300 -0.006 0.000 1.347 399 I CB -0.394 37.640 38.000 0.057 0.000 1.044 399 I HN 0.198 nan 8.210 nan 0.000 0.408 400 S N 0.372 116.028 115.700 -0.073 0.000 2.368 400 S HA -0.209 4.260 4.470 -0.001 0.000 0.225 400 S C 2.126 176.670 174.600 -0.094 0.000 1.030 400 S CA 1.397 59.529 58.200 -0.114 0.000 0.999 400 S CB -0.910 62.205 63.200 -0.142 0.000 0.844 400 S HN 0.561 nan 8.310 nan 0.000 0.459 401 S N 1.452 117.100 115.700 -0.086 0.000 2.474 401 S HA -0.001 4.469 4.470 -0.001 0.000 0.235 401 S C 1.556 176.148 174.600 -0.014 0.000 0.997 401 S CA 0.872 59.043 58.200 -0.048 0.000 0.949 401 S CB -0.510 62.663 63.200 -0.045 0.000 0.766 401 S HN 0.724 nan 8.310 nan 0.000 0.517 402 E N 0.711 120.883 120.200 -0.047 0.000 2.400 402 E HA 0.067 4.416 4.350 -0.001 0.000 0.195 402 E C 1.138 177.635 176.600 -0.172 0.000 1.012 402 E CA 0.705 57.059 56.400 -0.078 0.000 0.875 402 E CB 0.486 30.127 29.700 -0.098 0.000 0.859 402 E HN 0.635 nan 8.360 nan 0.000 0.498 403 V N -1.773 118.059 119.914 -0.137 0.000 3.043 403 V HA 0.226 4.346 4.120 -0.001 0.000 0.357 403 V C -0.173 176.007 176.094 0.143 0.000 1.372 403 V CA -0.090 62.126 62.300 -0.140 0.000 1.214 403 V CB -0.176 31.545 31.823 -0.171 0.000 1.224 403 V HN 0.077 nan 8.190 nan 0.000 0.507 404 D N 1.038 121.539 120.400 0.170 0.000 2.723 404 D HA -0.212 4.428 4.640 -0.001 0.000 0.236 404 D C 0.013 176.382 176.300 0.115 0.000 1.138 404 D CA 1.371 55.483 54.000 0.187 0.000 0.676 404 D CB -1.044 39.917 40.800 0.268 0.000 1.069 404 D HN 0.859 nan 8.370 nan 0.000 0.430 405 E N 0.356 120.567 120.200 0.018 0.000 2.220 405 E HA 0.277 4.626 4.350 -0.001 0.000 0.256 405 E C 0.037 176.672 176.600 0.057 0.000 0.881 405 E CA -0.710 55.659 56.400 -0.052 0.000 0.766 405 E CB 1.134 30.554 29.700 -0.466 0.000 1.187 405 E HN 0.277 nan 8.360 nan 0.000 0.419 406 M N 3.300 123.066 119.600 0.276 0.000 2.266 406 M HA 0.195 4.675 4.480 -0.001 0.000 0.340 406 M C -0.715 175.673 176.300 0.146 0.000 1.486 406 M CA -0.114 55.289 55.300 0.171 0.000 1.209 406 M CB 0.351 33.144 32.600 0.322 0.000 1.714 406 M HN 0.136 nan 8.290 nan 0.000 0.459 407 V N 4.973 124.747 119.914 -0.234 0.000 2.588 407 V HA 0.600 4.720 4.120 -0.001 0.000 0.304 407 V C -0.884 174.888 176.094 -0.537 0.000 1.042 407 V CA -0.664 61.553 62.300 -0.140 0.000 0.877 407 V CB 1.855 33.672 31.823 -0.009 0.000 0.996 407 V HN 0.585 nan 8.190 nan 0.000 0.425 408 F N 1.081 121.057 119.950 0.045 0.000 2.599 408 F HA 0.498 5.025 4.527 -0.001 0.000 0.311 408 F C 0.207 175.945 175.800 -0.104 0.000 1.076 408 F CA -0.733 57.258 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 2.707 122.951 120.200 0.074 0.000 2.313 409 E HA 0.522 4.871 4.350 -0.001 0.000 0.276 409 E C -1.437 175.058 176.600 -0.175 0.000 1.031 409 E CA -0.241 56.093 56.400 -0.110 0.000 0.857 409 E CB 0.848 30.512 29.700 -0.059 0.000 1.040 409 E HN 0.543 nan 8.360 nan 0.000 0.408 410 L N 5.680 126.641 121.223 -0.437 0.000 2.341 410 L HA 0.560 4.899 4.340 -0.001 0.000 0.267 410 L C -2.202 174.587 176.870 -0.135 0.000 1.009 410 L CA -2.255 52.392 54.840 -0.321 0.000 0.819 410 L CB 2.024 43.832 42.059 -0.417 0.000 1.323 410 L HN 0.528 nan 8.230 nan 0.000 0.425 411 P HA 0.392 nan 4.420 nan 0.000 0.282 411 P C -1.089 176.350 177.300 0.232 0.000 1.259 411 P CA -0.387 62.790 63.100 0.128 0.000 0.826 411 P CB 1.482 33.228 31.700 0.077 0.000 1.064 412 I N 1.396 122.064 120.570 0.163 0.000 2.390 412 I HA 0.274 4.443 4.170 -0.001 0.000 0.283 412 I C 1.055 177.198 176.117 0.044 0.000 1.016 412 I CA -0.345 61.011 61.300 0.094 0.000 1.151 412 I CB 1.570 39.598 38.000 0.046 0.000 1.293 412 I HN 0.353 nan 8.210 nan 0.000 0.458 413 T N 1.881 116.456 114.554 0.035 0.000 2.889 413 T HA 0.578 4.928 4.350 -0.001 0.000 0.278 413 T C 1.293 175.994 174.700 0.001 0.000 0.995 413 T CA -0.097 62.016 62.100 0.022 0.000 0.966 413 T CB 1.767 70.654 68.868 0.031 0.000 1.237 413 T HN 0.476 nan 8.240 nan 0.000 0.591 414 A N 0.458 123.279 122.820 0.002 0.000 1.978 414 A HA -0.021 4.298 4.320 -0.001 0.000 0.220 414 A C 2.383 179.961 177.584 -0.011 0.000 1.170 414 A CA 2.396 54.429 52.037 -0.008 0.000 0.636 414 A CB -1.933 17.068 19.000 0.001 0.000 0.810 414 A HN 0.927 nan 8.150 nan 0.000 0.448 415 T N -0.015 114.544 114.554 0.009 0.000 2.635 415 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 415 T C 1.823 176.523 174.700 0.001 0.000 1.040 415 T CA 1.986 64.100 62.100 0.023 0.000 1.156 415 T CB -0.284 68.612 68.868 0.047 0.000 0.863 415 T HN 0.617 nan 8.240 nan 0.000 0.430 416 E N 0.552 120.748 120.200 -0.008 0.000 2.107 416 E HA 0.045 4.394 4.350 -0.001 0.000 0.191 416 E C 2.397 178.901 176.600 -0.160 0.000 0.982 416 E CA 0.680 57.048 56.400 -0.053 0.000 0.809 416 E CB -0.145 29.527 29.700 -0.046 0.000 0.756 416 E HN 0.303 nan 8.360 nan 0.000 0.459 417 R N -0.133 120.292 120.500 -0.126 0.000 2.120 417 R HA -0.046 4.294 4.340 -0.001 0.000 0.234 417 R C 2.028 178.222 176.300 -0.177 0.000 1.123 417 R CA 1.188 57.201 56.100 -0.146 0.000 0.975 417 R CB -0.135 30.113 30.300 -0.086 0.000 0.866 417 R HN 0.170 nan 8.270 nan 0.000 0.446 418 A N 0.142 122.863 122.820 -0.165 0.000 1.935 418 A HA -0.081 4.238 4.320 -0.001 0.000 0.214 418 A C 2.048 179.334 177.584 -0.497 0.000 1.178 418 A CA 1.238 53.142 52.037 -0.222 0.000 0.640 418 A CB -0.230 18.705 19.000 -0.108 0.000 0.825 418 A HN 0.386 nan 8.150 nan 0.000 0.447 419 S N 0.833 116.277 115.700 -0.426 0.000 2.453 419 S HA -0.097 4.372 4.470 -0.001 0.000 0.231 419 S C 1.742 176.279 174.600 -0.105 0.000 1.005 419 S CA 0.971 58.887 58.200 -0.473 0.000 0.949 419 S CB -0.948 62.304 63.200 0.087 0.000 0.774 419 S HN 0.784 nan 8.310 nan 0.000 0.510 420 I N -1.328 119.095 120.570 -0.244 0.000 3.001 420 I HA 0.133 4.302 4.170 -0.001 0.000 0.268 420 I C 1.615 177.679 176.117 -0.088 0.000 1.267 420 I CA 0.882 62.046 61.300 -0.228 0.000 1.472 420 I CB -0.305 37.410 38.000 -0.476 0.000 1.089 420 I HN 0.082 nan 8.210 nan 0.000 0.468 421 K N 0.053 120.348 120.400 -0.175 0.000 2.358 421 K HA 0.194 4.513 4.320 -0.001 0.000 0.197 421 K C -0.076 176.551 176.600 0.046 0.000 1.025 421 K CA -0.031 56.198 56.287 -0.096 0.000 1.104 421 K CB 0.009 32.430 32.500 -0.132 0.000 0.855 421 K HN 0.481 nan 8.250 nan 0.000 0.531 422 H N 0.770 119.884 119.070 0.073 0.000 3.220 422 H HA 0.100 4.656 4.556 -0.001 0.000 0.225 422 H C -0.361 175.006 175.328 0.065 0.000 1.869 422 H CA -0.445 55.642 56.048 0.064 0.000 1.428 422 H CB 0.204 30.010 29.762 0.073 0.000 1.792 422 H HN -0.077 nan 8.280 nan 0.000 0.595 423 S N 0.605 116.402 115.700 0.161 0.000 2.500 423 S HA 0.078 4.548 4.470 -0.001 0.000 0.301 423 S C 0.639 175.279 174.600 0.067 0.000 1.092 423 S CA -0.977 57.286 58.200 0.104 0.000 1.030 423 S CB 1.193 64.450 63.200 0.095 0.000 1.031 423 S HN 0.448 nan 8.310 nan 0.000 0.483 424 D N 3.258 123.684 120.400 0.043 0.000 2.363 424 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 424 D C 1.145 177.455 176.300 0.016 0.000 0.994 424 D CA 0.609 54.623 54.000 0.023 0.000 0.890 424 D CB 0.361 41.167 40.800 0.010 0.000 0.906 424 D HN 0.608 nan 8.370 nan 0.000 0.530 425 I N -1.209 119.373 120.570 0.019 0.000 4.228 425 I HA 0.223 4.392 4.170 -0.001 0.000 0.298 425 I C 0.247 176.371 176.117 0.011 0.000 1.206 425 I CA -0.007 61.298 61.300 0.008 0.000 1.322 425 I CB 0.577 38.575 38.000 -0.004 0.000 1.411 425 I HN -0.191 nan 8.210 nan 0.000 0.454 426 A N 0.280 123.115 122.820 0.025 0.000 2.261 426 A HA 0.344 4.663 4.320 -0.001 0.000 0.323 426 A C 0.324 177.926 177.584 0.030 0.000 1.107 426 A CA -0.261 51.794 52.037 0.030 0.000 0.883 426 A CB 0.379 19.408 19.000 0.048 0.000 1.251 426 A HN 0.299 nan 8.150 nan 0.000 0.502 427 D N -0.657 119.755 120.400 0.021 0.000 2.144 427 D HA 0.030 4.670 4.640 -0.001 0.000 0.200 427 D C 0.275 176.564 176.300 -0.019 0.000 0.978 427 D CA 1.503 55.498 54.000 -0.008 0.000 0.833 427 D CB -0.052 40.732 40.800 -0.027 0.000 0.961 427 D HN 0.378 nan 8.370 nan 0.000 0.470 428 L N -0.388 120.854 121.223 0.032 0.000 2.350 428 L HA 0.511 4.850 4.340 -0.001 0.000 0.260 428 L C -0.703 176.294 176.870 0.212 0.000 1.015 428 L CA -0.919 53.968 54.840 0.078 0.000 0.821 428 L CB 3.228 45.305 42.059 0.030 0.000 1.370 428 L HN -0.313 nan 8.230 nan 0.000 0.416 429 V N 1.289 121.380 119.914 0.295 0.000 2.823 429 V HA 0.367 4.486 4.120 -0.001 0.000 0.312 429 V C -0.019 176.317 176.094 0.403 0.000 1.072 429 V CA -0.475 62.009 62.300 0.306 0.000 0.937 429 V CB 2.045 34.012 31.823 0.240 0.000 1.013 429 V HN 0.967 nan 8.190 nan 0.000 0.430 430 N N 4.181 122.996 118.700 0.191 0.000 2.336 430 N HA 0.086 4.825 4.740 -0.001 0.000 0.189 430 N C 0.050 175.615 175.510 0.093 0.000 1.113 430 N CA 0.183 53.166 53.050 -0.111 0.000 0.858 430 N CB 0.086 38.418 38.487 -0.258 0.000 0.970 430 N HN 0.807 nan 8.380 nan 0.000 0.471 431 H N -1.026 118.003 119.070 -0.068 0.000 3.038 431 H HA 0.248 4.803 4.556 -0.001 0.000 0.362 431 H C -1.607 173.385 175.328 -0.560 0.000 1.167 431 H CA -0.330 55.499 56.048 -0.364 0.000 1.197 431 H CB 2.461 32.105 29.762 -0.195 0.000 1.840 431 H HN 0.018 nan 8.280 nan 0.000 0.540 432 T N 2.237 115.954 114.554 -1.396 0.000 2.885 432 T HA 0.207 4.557 4.350 -0.001 0.000 0.285 432 T C 0.561 174.768 174.700 -0.821 0.000 1.019 432 T CA -0.642 60.897 62.100 -0.934 0.000 1.010 432 T CB 0.887 69.225 68.868 -0.884 0.000 1.022 432 T HN 0.673 nan 8.240 nan 0.000 0.466 433 N N 2.230 120.700 118.700 -0.383 0.000 2.422 433 N HA 0.125 4.865 4.740 -0.001 0.000 0.181 433 N C 1.050 176.462 175.510 -0.163 0.000 1.080 433 N CA 0.097 53.019 53.050 -0.213 0.000 0.893 433 N CB 0.128 38.566 38.487 -0.081 0.000 0.973 433 N HN 0.755 nan 8.380 nan 0.000 0.456 434 G N 0.280 108.975 108.800 -0.175 0.000 2.621 434 G HA2 0.173 4.133 3.960 -0.001 0.000 0.271 434 G HA3 0.173 4.133 3.960 -0.001 0.000 0.271 434 G C 0.394 175.231 174.900 -0.105 0.000 1.236 434 G CA -0.261 44.778 45.100 -0.102 0.000 0.958 434 G HN -0.026 nan 8.290 nan 0.000 0.512 435 Q N -1.227 118.545 119.800 -0.047 0.000 2.189 435 Q HA 0.468 4.807 4.340 -0.001 0.000 0.193 435 Q C 0.948 176.948 176.000 0.001 0.000 1.034 435 Q CA 0.251 56.040 55.803 -0.024 0.000 1.062 435 Q CB 0.524 29.261 28.738 -0.002 0.000 1.118 435 Q HN 1.403 nan 8.270 nan 0.000 0.569 436 G N 0.701 109.520 108.800 0.031 0.000 2.272 436 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.280 436 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.280 436 G C 0.666 175.619 174.900 0.089 0.000 1.067 436 G CA 0.767 45.910 45.100 0.072 0.000 0.902 436 G HN 0.524 nan 8.290 nan 0.000 0.500 437 K N -0.265 120.166 120.400 0.051 0.000 2.148 437 K HA 0.116 4.435 4.320 -0.001 0.000 0.204 437 K C 2.947 179.616 176.600 0.116 0.000 1.050 437 K CA 1.331 57.642 56.287 0.039 0.000 0.942 437 K CB -0.129 32.364 32.500 -0.011 0.000 0.724 437 K HN 0.586 nan 8.250 nan 0.000 0.446 438 A N 1.437 124.337 122.820 0.133 0.000 1.930 438 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 438 A C 2.069 179.685 177.584 0.053 0.000 1.175 438 A CA 1.137 53.271 52.037 0.162 0.000 0.627 438 A CB -0.531 18.640 19.000 0.285 0.000 0.815 438 A HN 0.146 nan 8.150 nan 0.000 0.443 439 L N -2.303 119.002 121.223 0.136 0.000 2.093 439 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 439 L C 2.478 179.331 176.870 -0.028 0.000 1.085 439 L CA 1.390 56.274 54.840 0.073 0.000 0.755 439 L CB -0.725 41.444 42.059 0.183 0.000 0.904 439 L HN 0.436 nan 8.230 nan 0.000 0.435 440 F N 1.465 121.370 119.950 -0.075 0.000 2.102 440 F HA -0.232 4.294 4.527 -0.001 0.000 0.298 440 F C 2.545 178.295 175.800 -0.084 0.000 1.105 440 F CA 1.401 59.359 58.000 -0.070 0.000 1.239 440 F CB -0.245 38.716 39.000 -0.065 0.000 0.991 440 F HN -0.010 nan 8.300 nan 0.000 0.474 441 A N 0.408 123.315 122.820 0.145 0.000 1.908 441 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 441 A C 2.404 179.837 177.584 -0.252 0.000 1.181 441 A CA 2.047 54.090 52.037 0.010 0.000 0.627 441 A CB -1.632 17.385 19.000 0.027 0.000 0.818 441 A HN 0.538 nan 8.150 nan 0.000 0.445 442 A N -0.930 121.593 122.820 -0.494 0.000 1.902 442 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 442 A C 2.492 179.795 177.584 -0.468 0.000 1.181 442 A CA 2.198 53.777 52.037 -0.763 0.000 0.623 442 A CB -1.012 17.188 19.000 -1.333 0.000 0.818 442 A HN 0.595 nan 8.150 nan 0.000 0.443 443 S N -1.663 113.828 115.700 -0.348 0.000 2.382 443 S HA -0.170 4.300 4.470 -0.001 0.000 0.228 443 S C 1.747 176.211 174.600 -0.227 0.000 1.027 443 S CA 1.620 59.656 58.200 -0.273 0.000 0.991 443 S CB -0.524 62.496 63.200 -0.299 0.000 0.823 443 S HN 0.549 nan 8.310 nan 0.000 0.469 444 F N 1.694 121.415 119.950 -0.382 0.000 2.113 444 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 444 F C 2.129 177.954 175.800 0.042 0.000 1.103 444 F CA 1.599 59.473 58.000 -0.210 0.000 1.248 444 F CB -0.451 38.427 39.000 -0.204 0.000 0.999 444 F HN 0.055 nan 8.300 nan 0.000 0.475 445 V N 0.061 120.035 119.914 0.100 0.000 2.307 445 V HA -0.295 3.825 4.120 -0.001 0.000 0.245 445 V C 2.483 178.592 176.094 0.026 0.000 1.045 445 V CA 2.319 64.652 62.300 0.054 0.000 1.024 445 V CB -1.359 30.348 31.823 -0.192 0.000 0.651 445 V HN 0.592 nan 8.190 nan 0.000 0.449 446 T N -2.360 112.051 114.554 -0.237 0.000 3.072 446 T HA -0.205 4.144 4.350 -0.001 0.000 0.266 446 T C 1.678 176.338 174.700 -0.066 0.000 1.127 446 T CA 1.422 63.313 62.100 -0.348 0.000 1.107 446 T CB -0.600 67.995 68.868 -0.455 0.000 0.910 446 T HN 0.658 nan 8.240 nan 0.000 0.513 447 H N 0.586 119.568 119.070 -0.147 0.000 2.387 447 H HA 0.055 4.611 4.556 -0.001 0.000 0.299 447 H C 1.112 176.294 175.328 -0.243 0.000 1.090 447 H CA 1.307 57.194 56.048 -0.267 0.000 1.332 447 H CB -0.541 28.919 29.762 -0.504 0.000 1.386 447 H HN 0.472 nan 8.280 nan 0.000 0.516 448 F N -0.003 119.910 119.950 -0.063 0.000 2.811 448 F HA 0.043 4.570 4.527 -0.001 0.000 0.301 448 F C 2.312 178.180 175.800 0.112 0.000 1.151 448 F CA 0.694 58.712 58.000 0.031 0.000 1.412 448 F CB 0.085 39.156 39.000 0.118 0.000 1.113 448 F HN 0.275 nan 8.300 nan 0.000 0.579 449 S N -1.503 114.323 115.700 0.211 0.000 2.524 449 S HA 0.439 4.909 4.470 -0.001 0.000 0.216 449 S C 1.650 176.266 174.600 0.027 0.000 0.987 449 S CA 0.238 58.529 58.200 0.151 0.000 0.909 449 S CB -0.345 63.032 63.200 0.295 0.000 0.781 449 S HN 0.503 nan 8.310 nan 0.000 0.521 450 G N 2.217 110.984 108.800 -0.055 0.000 2.536 450 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.280 450 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.280 450 G C 0.366 175.229 174.900 -0.062 0.000 1.152 450 G CA 0.431 45.472 45.100 -0.099 0.000 0.970 450 G HN 0.384 nan 8.290 nan 0.000 0.549 451 Q N 1.172 120.946 119.800 -0.043 0.000 2.319 451 Q HA 0.202 4.541 4.340 -0.001 0.000 0.202 451 Q C 1.054 177.051 176.000 -0.005 0.000 0.896 451 Q CA 0.790 56.578 55.803 -0.025 0.000 0.942 451 Q CB 0.197 28.918 28.738 -0.027 0.000 1.083 451 Q HN 0.601 nan 8.270 nan 0.000 0.510 452 T N 3.881 118.434 114.554 -0.002 0.000 2.902 452 T HA 0.111 4.460 4.350 -0.001 0.000 0.301 452 T C -2.436 172.285 174.700 0.035 0.000 1.012 452 T CA -0.841 61.262 62.100 0.005 0.000 1.151 452 T CB 0.490 69.350 68.868 -0.014 0.000 0.946 452 T HN -0.008 nan 8.240 nan 0.000 0.542 453 P HA 0.019 nan 4.420 nan 0.000 0.258 453 P C -0.627 176.716 177.300 0.071 0.000 1.172 453 P CA 0.550 63.679 63.100 0.050 0.000 0.762 453 P CB 0.056 31.782 31.700 0.043 0.000 0.764 454 H N 3.195 122.248 119.070 -0.027 0.000 2.782 454 H HA 0.554 5.109 4.556 -0.001 0.000 0.347 454 H C -0.834 174.443 175.328 -0.084 0.000 1.038 454 H CA -0.896 55.129 56.048 -0.040 0.000 1.255 454 H CB 0.802 30.553 29.762 -0.019 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.274 124.950 120.570 0.176 0.000 2.406 455 I HA 0.141 4.310 4.170 -0.001 0.000 0.290 455 I C -0.668 175.347 176.117 -0.171 0.000 0.999 455 I CA -0.709 60.510 61.300 -0.134 0.000 1.124 455 I CB 1.502 39.255 38.000 -0.411 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.502 125.375 119.070 -0.329 0.000 2.476 456 H HA 0.501 5.057 4.556 -0.001 0.000 0.328 456 H C -1.699 173.447 175.328 -0.303 0.000 1.073 456 H CA -0.562 55.350 56.048 -0.227 0.000 1.229 456 H CB 0.803 30.479 29.762 -0.143 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.797 123.461 119.950 -0.476 0.000 2.347 457 F HA 0.176 4.702 4.527 -0.001 0.000 0.366 457 F C 0.122 175.704 175.800 -0.364 0.000 1.107 457 F CA -0.893 56.902 58.000 -0.341 0.000 1.058 457 F CB 1.017 39.877 39.000 -0.233 0.000 1.236 457 F HN 0.551 nan 8.300 nan 0.000 0.456 458 D N 5.111 125.452 120.400 -0.098 0.000 2.393 458 D HA 0.187 4.826 4.640 -0.001 0.000 0.232 458 D C 0.561 176.939 176.300 0.130 0.000 1.192 458 D CA -0.009 54.022 54.000 0.052 0.000 0.882 458 D CB 0.587 41.518 40.800 0.219 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.688 121.339 120.570 0.134 0.000 3.805 459 I HA 0.371 4.540 4.170 -0.001 0.000 0.337 459 I C 1.465 177.595 176.117 0.021 0.000 1.539 459 I CA -0.667 60.684 61.300 0.086 0.000 1.176 459 I CB 0.646 38.747 38.000 0.168 0.000 1.248 459 I HN 0.155 nan 8.210 nan 0.000 0.437 460 A N 1.757 124.602 122.820 0.043 0.000 1.940 460 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 460 A C 2.207 179.777 177.584 -0.024 0.000 1.176 460 A CA 2.082 54.135 52.037 0.027 0.000 0.631 460 A CB -1.065 17.966 19.000 0.051 0.000 0.814 460 A HN 0.587 nan 8.150 nan 0.000 0.446 461 G N -0.393 108.373 108.800 -0.057 0.000 2.499 461 G HA2 0.000 3.960 3.960 -0.001 0.000 0.213 461 G HA3 0.000 3.960 3.960 -0.001 0.000 0.213 461 G C -0.283 174.497 174.900 -0.200 0.000 1.230 461 G CA 0.987 46.025 45.100 -0.103 0.000 0.813 461 G HN 0.528 nan 8.290 nan 0.000 0.542 462 P HA 0.155 nan 4.420 nan 0.000 0.241 462 P C 1.543 178.541 177.300 -0.504 0.000 1.191 462 P CA 1.145 63.856 63.100 -0.647 0.000 0.771 462 P CB 0.259 31.066 31.700 -1.488 0.000 0.929 463 A N 0.314 122.971 122.820 -0.272 0.000 2.067 463 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 463 A C 1.213 178.686 177.584 -0.186 0.000 1.158 463 A CA 1.509 53.474 52.037 -0.119 0.000 0.661 463 A CB -1.108 17.863 19.000 -0.047 0.000 0.801 463 A HN 0.395 nan 8.150 nan 0.000 0.452 464 T N -4.438 109.978 114.554 -0.230 0.000 2.906 464 T HA 0.576 4.925 4.350 -0.001 0.000 0.295 464 T C -0.630 173.949 174.700 -0.202 0.000 1.061 464 T CA -0.165 61.753 62.100 -0.304 0.000 1.000 464 T CB 1.839 70.459 68.868 -0.412 0.000 1.103 464 T HN 0.087 nan 8.240 nan 0.000 0.486 465 T N 0.909 115.355 114.554 -0.179 0.000 2.893 465 T HA 0.456 4.805 4.350 -0.001 0.000 0.293 465 T C 0.227 174.883 174.700 -0.075 0.000 1.027 465 T CA -0.735 61.299 62.100 -0.109 0.000 0.988 465 T CB 0.986 69.801 68.868 -0.089 0.000 1.043 465 T HN 0.776 nan 8.240 nan 0.000 0.461 466 N N 2.598 121.273 118.700 -0.042 0.000 2.235 466 N HA 0.181 4.920 4.740 -0.001 0.000 0.209 466 N C -0.343 175.166 175.510 -0.002 0.000 1.122 466 N CA -0.345 52.699 53.050 -0.011 0.000 0.845 466 N CB 0.131 38.618 38.487 0.000 0.000 1.004 466 N HN 0.379 nan 8.380 nan 0.000 0.499 467 K N 0.355 120.748 120.400 -0.013 0.000 2.482 467 K HA 0.689 5.008 4.320 -0.001 0.000 0.251 467 K C -1.208 175.386 176.600 -0.009 0.000 0.936 467 K CA -0.605 55.679 56.287 -0.005 0.000 0.791 467 K CB 2.016 34.511 32.500 -0.009 0.000 1.213 467 K HN 0.105 nan 8.250 nan 0.000 0.428 468 A N 2.353 125.179 122.820 0.011 0.000 2.407 468 A HA 0.589 4.908 4.320 -0.001 0.000 0.248 468 A C -0.254 177.334 177.584 0.006 0.000 1.082 468 A CA 0.419 52.468 52.037 0.021 0.000 0.785 468 A CB 0.052 19.082 19.000 0.049 0.000 1.020 468 A HN 0.960 nan 8.150 nan 0.000 0.489 469 S N 0.128 115.820 115.700 -0.014 0.000 2.790 469 S HA 0.451 4.920 4.470 -0.001 0.000 0.292 469 S C 0.459 175.055 174.600 -0.007 0.000 1.197 469 S CA 0.112 58.270 58.200 -0.071 0.000 0.851 469 S CB -0.179 62.818 63.200 -0.340 0.000 1.217 469 S HN 1.308 nan 8.310 nan 0.000 0.526 470 Y N 0.555 120.915 120.300 0.100 0.000 2.569 470 Y HA 0.303 4.853 4.550 -0.001 0.000 0.293 470 Y C 1.260 177.190 175.900 0.050 0.000 1.144 470 Y CA 0.955 59.056 58.100 0.002 0.000 1.321 470 Y CB -0.999 37.281 38.460 -0.300 0.000 0.982 470 Y HN 0.455 nan 8.280 nan 0.000 0.558 471 N N 0.574 119.207 118.700 -0.111 0.000 2.336 471 N HA 0.319 5.058 4.740 -0.001 0.000 0.189 471 N C 0.628 176.165 175.510 0.045 0.000 1.113 471 N CA 0.925 53.981 53.050 0.009 0.000 0.858 471 N CB 0.862 39.297 38.487 -0.086 0.000 0.970 471 N HN 0.633 nan 8.380 nan 0.000 0.471 472 G N 0.264 109.102 108.800 0.064 0.000 2.331 472 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.402 472 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.402 472 G C -3.089 171.869 174.900 0.096 0.000 1.275 472 G CA -0.941 44.230 45.100 0.118 0.000 1.003 472 G HN -0.063 nan 8.290 nan 0.000 0.500 473 P HA 0.340 nan 4.420 nan 0.000 0.279 473 P C -0.194 177.152 177.300 0.078 0.000 1.282 473 P CA -0.363 62.805 63.100 0.113 0.000 0.788 473 P CB 0.570 32.357 31.700 0.145 0.000 1.139 474 K N -0.293 120.145 120.400 0.063 0.000 2.518 474 K HA 0.354 4.673 4.320 -0.001 0.000 0.276 474 K C 0.944 177.559 176.600 0.024 0.000 0.974 474 K CA 1.317 57.623 56.287 0.032 0.000 0.986 474 K CB -0.596 31.934 32.500 0.050 0.000 0.901 474 K HN 0.904 nan 8.250 nan 0.000 0.497 475 G N 1.964 110.717 108.800 -0.078 0.000 2.337 475 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.197 475 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.197 475 G C -2.942 171.712 174.900 -0.410 0.000 1.238 475 G CA -1.063 43.890 45.100 -0.245 0.000 1.119 475 G HN 0.459 nan 8.290 nan 0.000 0.514 476 P HA 0.182 nan 4.420 nan 0.000 0.268 476 P C 0.867 178.037 177.300 -0.217 0.000 1.204 476 P CA 1.275 64.136 63.100 -0.398 0.000 0.768 476 P CB 0.978 32.506 31.700 -0.287 0.000 0.842 477 T N -1.782 112.684 114.554 -0.146 0.000 3.015 477 T HA 0.241 4.591 4.350 -0.001 0.000 0.250 477 T C 1.315 175.997 174.700 -0.031 0.000 1.057 477 T CA 0.625 62.693 62.100 -0.054 0.000 1.066 477 T CB -0.761 68.133 68.868 0.044 0.000 0.959 477 T HN 0.635 nan 8.240 nan 0.000 0.488 478 G N 1.360 110.136 108.800 -0.040 0.000 2.176 478 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.252 478 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.252 478 G C -0.139 174.758 174.900 -0.005 0.000 1.024 478 G CA -0.151 44.922 45.100 -0.045 0.000 0.755 478 G HN 0.606 nan 8.290 nan 0.000 0.507 479 F N 0.152 120.046 119.950 -0.095 0.000 2.602 479 F HA 0.371 4.898 4.527 -0.001 0.000 0.367 479 F C 1.724 177.461 175.800 -0.105 0.000 1.126 479 F CA 1.433 59.387 58.000 -0.077 0.000 1.321 479 F CB 0.370 39.338 39.000 -0.053 0.000 1.094 479 F HN 0.279 nan 8.300 nan 0.000 0.594 480 M N 2.452 121.730 119.600 -0.537 0.000 2.957 480 M HA -0.314 4.165 4.480 -0.001 0.000 0.196 480 M C 1.333 177.435 176.300 -0.329 0.000 0.616 480 M CA 1.326 56.383 55.300 -0.405 0.000 0.750 480 M CB -2.127 30.349 32.600 -0.207 0.000 2.689 480 M HN 0.688 nan 8.290 nan 0.000 0.285 481 I N 0.563 120.970 120.570 -0.272 0.000 2.118 481 I HA -0.231 3.939 4.170 -0.001 0.000 0.241 481 I C -0.537 175.489 176.117 -0.151 0.000 1.070 481 I CA 2.323 63.500 61.300 -0.205 0.000 1.327 481 I CB -1.443 36.466 38.000 -0.151 0.000 1.034 481 I HN 0.248 nan 8.210 nan 0.000 0.405 482 P HA -0.130 nan 4.420 nan 0.000 0.215 482 P C 1.676 178.915 177.300 -0.101 0.000 1.153 482 P CA 1.611 64.651 63.100 -0.100 0.000 0.853 482 P CB -0.133 31.515 31.700 -0.088 0.000 0.788 483 T N -0.202 114.255 114.554 -0.162 0.000 2.674 483 T HA -0.094 4.255 4.350 -0.001 0.000 0.265 483 T C 1.710 176.396 174.700 -0.022 0.000 1.039 483 T CA 1.080 63.105 62.100 -0.124 0.000 1.150 483 T CB -0.688 68.051 68.868 -0.214 0.000 0.864 483 T HN -0.050 nan 8.240 nan 0.000 0.427 484 I N 1.112 121.655 120.570 -0.044 0.000 2.252 484 I HA -0.067 4.102 4.170 -0.001 0.000 0.245 484 I C 2.567 178.785 176.117 0.167 0.000 1.102 484 I CA 0.860 62.211 61.300 0.086 0.000 1.385 484 I CB -1.506 36.505 38.000 0.020 0.000 1.064 484 I HN 0.111 nan 8.210 nan 0.000 0.414 485 V N 0.819 120.765 119.914 0.054 0.000 2.287 485 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 485 V C 2.659 178.789 176.094 0.059 0.000 1.053 485 V CA 1.943 64.269 62.300 0.045 0.000 1.027 485 V CB -0.723 31.097 31.823 -0.005 0.000 0.646 485 V HN 0.374 nan 8.190 nan 0.000 0.447 486 Q N -0.873 118.959 119.800 0.052 0.000 2.124 486 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 486 Q C 1.849 177.903 176.000 0.091 0.000 0.977 486 Q CA 2.361 58.189 55.803 0.042 0.000 0.850 486 Q CB -0.556 28.186 28.738 0.006 0.000 0.901 486 Q HN 0.742 nan 8.270 nan 0.000 0.429 487 W N -0.098 121.188 121.300 -0.023 0.000 2.381 487 W HA -0.078 4.582 4.660 -0.001 0.000 0.301 487 W C 1.372 177.900 176.519 0.014 0.000 1.205 487 W CA 1.320 58.666 57.345 0.002 0.000 1.285 487 W CB -0.193 29.280 29.460 0.022 0.000 1.133 487 W HN 0.189 nan 8.180 nan 0.000 0.521 488 L N 0.724 121.994 121.223 0.077 0.000 2.131 488 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 488 L C 2.366 179.141 176.870 -0.158 0.000 1.092 488 L CA 1.447 56.226 54.840 -0.102 0.000 0.759 488 L CB -0.756 41.352 42.059 0.082 0.000 0.903 488 L HN -0.086 nan 8.230 nan 0.000 0.435 489 K N -0.171 120.176 120.400 -0.089 0.000 2.360 489 K HA -0.162 4.158 4.320 -0.001 0.000 0.201 489 K C 1.488 178.016 176.600 -0.120 0.000 1.046 489 K CA 0.931 57.172 56.287 -0.076 0.000 0.945 489 K CB 0.024 32.505 32.500 -0.033 0.000 0.750 489 K HN 0.439 nan 8.250 nan 0.000 0.464 490 Q N -0.019 119.659 119.800 -0.203 0.000 2.220 490 Q HA 0.064 4.403 4.340 -0.001 0.000 0.205 490 Q C -0.040 175.789 176.000 -0.285 0.000 0.865 490 Q CA -0.096 55.580 55.803 -0.211 0.000 0.960 490 Q CB 0.711 29.336 28.738 -0.189 0.000 1.097 490 Q HN 0.148 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 4.339 4.340 -0.001 0.000 0.214 491 Q CA 0.000 55.614 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