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_A 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 -0.035 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 1.433 120.110 118.700 -0.039 0.000 2.515 -1 N HA 0.617 5.358 4.740 0.002 0.000 0.279 -1 N C 0.965 176.423 175.510 -0.087 0.000 1.164 -1 N CA 0.185 53.211 53.050 -0.040 0.000 0.982 -1 N CB 1.187 39.671 38.487 -0.005 0.000 1.170 -1 N HN 0.674 nan 8.380 nan 0.000 0.474 0 A N 1.298 124.052 122.820 -0.109 0.000 1.930 0 A HA 0.089 4.410 4.320 0.002 0.000 0.215 0 A C 0.415 177.856 177.584 -0.238 0.000 1.176 0 A CA 1.089 53.012 52.037 -0.190 0.000 0.632 0 A CB -0.052 18.842 19.000 -0.177 0.000 0.819 0 A HN 0.518 nan 8.150 nan 0.000 0.445 1 M N -0.572 118.904 119.600 -0.207 0.000 2.528 1 M HA 0.343 4.824 4.480 0.002 0.000 0.321 1 M C -1.288 174.886 176.300 -0.210 0.000 1.153 1 M CA -0.674 54.440 55.300 -0.309 0.000 0.951 1 M CB 1.265 33.535 32.600 -0.550 0.000 1.705 1 M HN 0.185 nan 8.290 nan 0.000 0.451 2 N N 2.000 120.543 118.700 -0.262 0.000 2.558 2 N HA 0.419 5.160 4.740 0.002 0.000 0.242 2 N C -1.893 173.517 175.510 -0.167 0.000 0.979 2 N CA -0.147 52.835 53.050 -0.114 0.000 0.931 2 N CB 0.311 38.757 38.487 -0.068 0.000 1.122 2 N HN 0.353 nan 8.380 nan 0.000 0.508 3 F N 2.462 122.418 119.950 0.011 0.000 2.424 3 F HA 0.371 4.899 4.527 0.002 0.000 0.356 3 F C 0.831 176.654 175.800 0.037 0.000 1.110 3 F CA -0.232 57.772 58.000 0.006 0.000 1.161 3 F CB 0.921 39.889 39.000 -0.054 0.000 1.115 3 F HN 0.090 nan 8.300 nan 0.000 0.507 4 K N 3.621 124.126 120.400 0.174 0.000 2.371 4 K HA 0.595 4.915 4.320 0.002 0.000 0.251 4 K C -1.601 175.088 176.600 0.149 0.000 0.934 4 K CA -1.092 55.279 56.287 0.141 0.000 0.798 4 K CB 2.590 35.148 32.500 0.098 0.000 1.204 4 K HN 0.345 nan 8.250 nan 0.000 0.427 5 L N 3.393 124.693 121.223 0.129 0.000 2.294 5 L HA 0.296 4.637 4.340 0.002 0.000 0.283 5 L C -0.710 176.227 176.870 0.110 0.000 1.015 5 L CA 0.223 55.136 54.840 0.120 0.000 0.831 5 L CB 0.320 42.437 42.059 0.096 0.000 1.217 5 L HN 0.721 nan 8.230 nan 0.000 0.420 6 N N 2.379 121.154 118.700 0.125 0.000 2.716 6 N HA -0.284 4.457 4.740 0.002 0.000 0.250 6 N C 0.669 176.239 175.510 0.098 0.000 1.033 6 N CA 0.924 54.040 53.050 0.111 0.000 0.727 6 N CB -0.525 38.014 38.487 0.086 0.000 0.950 6 N HN 0.848 nan 8.380 nan 0.000 0.541 7 N N -1.126 117.639 118.700 0.108 0.000 2.173 7 N HA -0.033 4.708 4.740 0.002 0.000 0.184 7 N C 0.682 176.246 175.510 0.091 0.000 1.025 7 N CA 1.587 54.691 53.050 0.090 0.000 0.852 7 N CB 0.246 38.784 38.487 0.085 0.000 0.998 7 N HN 0.286 nan 8.380 nan 0.000 0.427 8 T N -1.125 113.499 114.554 0.117 0.000 2.840 8 T HA 0.516 4.867 4.350 0.002 0.000 0.317 8 T C -2.206 172.604 174.700 0.182 0.000 1.401 8 T CA -0.800 61.371 62.100 0.119 0.000 1.028 8 T CB 0.934 69.861 68.868 0.097 0.000 1.317 8 T HN 0.112 nan 8.240 nan 0.000 0.495 9 L N 3.946 125.265 121.223 0.161 0.000 2.353 9 L HA 0.682 5.023 4.340 0.002 0.000 0.270 9 L C -0.109 176.890 176.870 0.215 0.000 1.003 9 L CA -0.271 54.703 54.840 0.223 0.000 0.862 9 L CB 1.030 43.113 42.059 0.041 0.000 1.221 9 L HN 0.801 nan 8.230 nan 0.000 0.430 10 S N 1.585 117.455 115.700 0.283 0.000 2.664 10 S HA 0.451 4.922 4.470 0.002 0.000 0.304 10 S C 0.503 175.230 174.600 0.211 0.000 1.099 10 S CA -0.918 57.396 58.200 0.189 0.000 1.003 10 S CB 1.520 64.794 63.200 0.125 0.000 1.092 10 S HN 0.548 nan 8.310 nan 0.000 0.525 11 N N 1.011 119.793 118.700 0.136 0.000 2.459 11 N HA -0.059 4.681 4.740 0.002 0.000 0.181 11 N C 1.476 177.026 175.510 0.066 0.000 1.046 11 N CA 0.673 53.787 53.050 0.107 0.000 0.904 11 N CB -0.393 38.134 38.487 0.067 0.000 0.964 11 N HN 0.859 nan 8.380 nan 0.000 0.444 12 E N 0.945 121.180 120.200 0.059 0.000 2.058 12 E HA -0.126 4.224 4.350 0.002 0.000 0.194 12 E C 0.028 176.632 176.600 0.007 0.000 0.997 12 E CA 0.714 57.128 56.400 0.023 0.000 0.801 12 E CB 0.070 29.780 29.700 0.017 0.000 0.746 12 E HN 0.277 nan 8.360 nan 0.000 0.450 13 I N 2.722 123.305 120.570 0.021 0.000 2.352 13 I HA 0.014 4.185 4.170 0.002 0.000 0.290 13 I C 0.177 176.344 176.117 0.085 0.000 1.036 13 I CA -0.259 61.018 61.300 -0.038 0.000 1.336 13 I CB 0.774 38.590 38.000 -0.307 0.000 1.407 13 I HN 0.120 nan 8.210 nan 0.000 0.497 14 N N 3.259 121.974 118.700 0.024 0.000 2.365 14 N HA 0.112 4.853 4.740 0.002 0.000 0.257 14 N C -0.636 174.974 175.510 0.168 0.000 1.287 14 N CA -0.414 52.597 53.050 -0.065 0.000 0.882 14 N CB 0.674 39.019 38.487 -0.236 0.000 1.250 14 N HN 0.368 nan 8.380 nan 0.000 0.507 15 T N 0.848 115.550 114.554 0.247 0.000 2.841 15 T HA 0.580 4.931 4.350 0.002 0.000 0.283 15 T C -1.113 173.730 174.700 0.238 0.000 1.000 15 T CA -0.563 61.667 62.100 0.217 0.000 0.977 15 T CB 2.136 71.069 68.868 0.107 0.000 0.979 15 T HN 0.160 nan 8.240 nan 0.000 0.446 16 L N 3.341 124.661 121.223 0.162 0.000 2.436 16 L HA 0.700 5.041 4.340 0.002 0.000 0.268 16 L C -1.669 175.204 176.870 0.005 0.000 0.974 16 L CA -0.630 54.226 54.840 0.026 0.000 0.826 16 L CB 1.406 43.334 42.059 -0.218 0.000 1.291 16 L HN 0.676 nan 8.230 nan 0.000 0.406 17 I N 6.101 126.696 120.570 0.041 0.000 2.389 17 I HA 0.509 4.680 4.170 0.002 0.000 0.288 17 I C -0.740 175.430 176.117 0.088 0.000 0.999 17 I CA -0.347 61.001 61.300 0.080 0.000 1.129 17 I CB 1.532 39.629 38.000 0.162 0.000 1.288 17 I HN 0.445 nan 8.210 nan 0.000 0.444 18 I N 4.604 125.169 120.570 -0.008 0.000 2.582 18 I HA 0.474 4.645 4.170 0.002 0.000 0.292 18 I C 0.399 176.342 176.117 -0.290 0.000 1.066 18 I CA -0.699 60.537 61.300 -0.106 0.000 1.053 18 I CB 2.211 40.083 38.000 -0.214 0.000 1.241 18 I HN 0.598 nan 8.210 nan 0.000 0.421 19 G N 6.351 114.713 108.800 -0.730 0.000 2.372 19 G HA2 0.585 4.545 3.960 0.002 0.000 0.283 19 G HA3 0.585 4.545 3.960 0.002 0.000 0.283 19 G C -0.543 174.018 174.900 -0.564 0.000 1.177 19 G CA -0.269 44.220 45.100 -1.018 0.000 0.842 19 G HN 0.340 nan 8.290 nan 0.000 0.503 20 I N 4.400 124.728 120.570 -0.403 0.000 2.382 20 I HA 0.340 4.511 4.170 0.002 0.000 0.286 20 I C -2.182 173.792 176.117 -0.239 0.000 1.002 20 I CA -2.813 58.316 61.300 -0.286 0.000 1.135 20 I CB 1.773 39.620 38.000 -0.256 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 0.575 177.778 177.300 -0.162 0.000 1.281 21 P CA -0.381 62.626 63.100 -0.154 0.000 0.811 21 P CB 1.693 33.332 31.700 -0.102 0.000 1.154 22 E N -0.721 119.372 120.200 -0.178 0.000 2.110 22 E HA -0.152 4.199 4.350 0.002 0.000 0.193 22 E C 0.034 176.338 176.600 -0.494 0.000 0.988 22 E CA 1.024 57.231 56.400 -0.323 0.000 0.804 22 E CB 0.020 29.514 29.700 -0.342 0.000 0.745 22 E HN 0.453 nan 8.360 nan 0.000 0.458 23 H N -0.098 118.945 119.070 -0.044 0.000 2.800 23 H HA 0.153 4.710 4.556 0.002 0.000 0.322 23 H C 0.605 175.911 175.328 -0.037 0.000 0.979 23 H CA -0.309 55.719 56.048 -0.033 0.000 1.277 23 H CB 1.633 31.386 29.762 -0.014 0.000 1.484 23 H HN 0.099 nan 8.280 nan 0.000 0.512 24 L N 2.290 123.539 121.223 0.042 0.000 2.201 24 L HA -0.217 4.124 4.340 0.002 0.000 0.212 24 L C 1.855 178.736 176.870 0.018 0.000 1.105 24 L CA 1.077 55.917 54.840 -0.001 0.000 0.775 24 L CB -0.117 41.925 42.059 -0.029 0.000 0.913 24 L HN 0.555 nan 8.230 nan 0.000 0.440 25 N N -1.354 117.372 118.700 0.042 0.000 2.512 25 N HA -0.187 4.554 4.740 0.002 0.000 0.183 25 N C 1.564 177.090 175.510 0.027 0.000 1.073 25 N CA 0.673 53.738 53.050 0.025 0.000 0.911 25 N CB -0.323 38.174 38.487 0.016 0.000 0.964 25 N HN 0.281 nan 8.380 nan 0.000 0.447 26 Q N -0.078 119.756 119.800 0.056 0.000 2.369 26 Q HA 0.156 4.497 4.340 0.002 0.000 0.206 26 Q C 0.321 176.343 176.000 0.037 0.000 0.963 26 Q CA 0.384 56.229 55.803 0.069 0.000 0.894 26 Q CB 0.233 29.056 28.738 0.142 0.000 0.965 26 Q HN 0.502 nan 8.270 nan 0.000 0.475 27 L N 1.267 122.501 121.223 0.018 0.000 2.375 27 L HA 0.190 4.531 4.340 0.002 0.000 0.268 27 L C 0.335 177.202 176.870 -0.005 0.000 1.058 27 L CA -0.560 54.279 54.840 -0.001 0.000 0.803 27 L CB 0.980 43.028 42.059 -0.017 0.000 1.212 27 L HN -0.046 nan 8.230 nan 0.000 0.451 28 E N 2.015 122.212 120.200 -0.006 0.000 2.366 28 E HA 0.071 4.422 4.350 0.002 0.000 0.266 28 E C -0.526 176.076 176.600 0.003 0.000 1.015 28 E CA -0.308 56.090 56.400 -0.002 0.000 0.906 28 E CB 0.397 30.098 29.700 0.002 0.000 0.979 28 E HN 0.322 nan 8.360 nan 0.000 0.443 29 R N 2.730 123.232 120.500 0.004 0.000 2.504 29 R HA -0.112 4.229 4.340 0.002 0.000 0.302 29 R C 0.045 176.354 176.300 0.015 0.000 0.893 29 R CA 0.377 56.482 56.100 0.008 0.000 1.138 29 R CB -0.365 29.941 30.300 0.010 0.000 0.880 29 R HN 0.443 nan 8.270 nan 0.000 0.415 30 I N 2.619 123.196 120.570 0.012 0.000 2.533 30 I HA -0.016 4.155 4.170 0.002 0.000 0.284 30 I C 0.583 176.728 176.117 0.046 0.000 1.109 30 I CA 0.485 61.797 61.300 0.020 0.000 1.412 30 I CB 0.803 38.798 38.000 -0.007 0.000 1.396 30 I HN 0.604 nan 8.210 nan 0.000 0.543 31 S N 6.488 122.225 115.700 0.061 0.000 2.547 31 S HA 0.653 5.124 4.470 0.002 0.000 0.281 31 S C -0.933 173.738 174.600 0.119 0.000 1.118 31 S CA -0.788 57.458 58.200 0.077 0.000 0.947 31 S CB 1.929 65.156 63.200 0.044 0.000 1.053 31 S HN 0.412 nan 8.310 nan 0.000 0.482 32 F N 3.386 123.298 119.950 -0.064 0.000 2.508 32 F HA 0.633 5.160 4.527 0.001 0.000 0.325 32 F C 0.757 176.442 175.800 -0.192 0.000 1.090 32 F CA -0.200 57.717 58.000 -0.138 0.000 0.945 32 F CB 1.212 40.127 39.000 -0.141 0.000 1.156 32 F HN 0.888 nan 8.300 nan 0.000 0.463 33 N N 1.651 119.688 118.700 -1.105 0.000 1.629 33 N HA -0.310 4.431 4.740 0.002 0.000 0.153 33 N C -0.031 174.981 175.510 -0.830 0.000 0.652 33 N CA 2.115 54.543 53.050 -1.037 0.000 1.156 33 N CB -0.921 37.033 38.487 -0.887 0.000 1.324 33 N HN 0.814 nan 8.380 nan 0.000 0.449 34 H N -0.534 118.421 119.070 -0.192 0.000 2.575 34 H HA 0.479 5.036 4.556 0.001 0.000 0.256 34 H C -0.498 174.793 175.328 -0.062 0.000 1.162 34 H CA -0.075 55.912 56.048 -0.101 0.000 0.969 34 H CB 0.181 29.893 29.762 -0.082 0.000 1.796 34 H HN 0.202 nan 8.280 nan 0.000 0.607 35 I N 1.446 122.013 120.570 -0.005 0.000 2.465 35 I HA 0.071 4.242 4.170 0.002 0.000 0.291 35 I C 0.273 176.416 176.117 0.043 0.000 1.014 35 I CA -0.576 60.738 61.300 0.023 0.000 1.093 35 I CB 2.272 40.281 38.000 0.015 0.000 1.267 35 I HN -0.021 nan 8.210 nan 0.000 0.431 36 D N 6.729 127.155 120.400 0.044 0.000 2.339 36 D HA 0.170 4.811 4.640 0.002 0.000 0.256 36 D C 0.653 176.994 176.300 0.068 0.000 1.214 36 D CA 0.041 54.071 54.000 0.050 0.000 0.877 36 D CB 0.929 41.749 40.800 0.034 0.000 1.111 36 D HN 0.579 nan 8.370 nan 0.000 0.478 37 I N 0.720 121.349 120.570 0.099 0.000 3.941 37 I HA 0.091 4.262 4.170 0.002 0.000 0.335 37 I C 1.287 177.475 176.117 0.117 0.000 1.402 37 I CA -0.521 60.872 61.300 0.154 0.000 1.112 37 I CB 0.317 38.491 38.000 0.290 0.000 1.043 37 I HN 0.048 nan 8.210 nan 0.000 0.395 38 T N 2.163 116.753 114.554 0.060 0.000 2.684 38 T HA -0.187 4.164 4.350 0.002 0.000 0.267 38 T C 1.664 176.378 174.700 0.024 0.000 1.036 38 T CA 2.419 64.535 62.100 0.026 0.000 1.148 38 T CB -0.304 68.572 68.868 0.013 0.000 0.863 38 T HN 0.683 nan 8.240 nan 0.000 0.436 39 E N 1.982 122.198 120.200 0.027 0.000 2.208 39 E HA -0.083 4.268 4.350 0.002 0.000 0.193 39 E C 2.354 178.973 176.600 0.030 0.000 0.988 39 E CA 1.333 57.742 56.400 0.015 0.000 0.828 39 E CB -0.417 29.286 29.700 0.004 0.000 0.763 39 E HN 0.617 nan 8.360 nan 0.000 0.478 40 S N 1.520 117.263 115.700 0.072 0.000 2.406 40 S HA -0.060 4.411 4.470 0.002 0.000 0.228 40 S C 2.101 176.789 174.600 0.146 0.000 1.020 40 S CA 0.488 58.758 58.200 0.118 0.000 0.965 40 S CB -0.520 62.776 63.200 0.160 0.000 0.798 40 S HN 0.206 nan 8.310 nan 0.000 0.488 41 L N 0.958 122.243 121.223 0.105 0.000 2.156 41 L HA 0.038 4.379 4.340 0.002 0.000 0.208 41 L C 2.942 179.790 176.870 -0.036 0.000 1.095 41 L CA 1.445 56.283 54.840 -0.003 0.000 0.770 41 L CB -0.494 41.518 42.059 -0.078 0.000 0.914 41 L HN 0.322 nan 8.230 nan 0.000 0.439 42 E N 0.578 120.767 120.200 -0.019 0.000 2.106 42 E HA -0.185 4.166 4.350 0.002 0.000 0.192 42 E C 2.289 178.877 176.600 -0.020 0.000 0.984 42 E CA 1.271 57.653 56.400 -0.031 0.000 0.806 42 E CB 0.092 29.775 29.700 -0.028 0.000 0.750 42 E HN 0.227 nan 8.360 nan 0.000 0.458 43 R N -0.417 120.081 120.500 -0.003 0.000 2.090 43 R HA 0.002 4.343 4.340 0.002 0.000 0.228 43 R C 2.446 178.760 176.300 0.023 0.000 1.110 43 R CA 1.180 57.288 56.100 0.013 0.000 0.973 43 R CB -0.267 30.041 30.300 0.014 0.000 0.869 43 R HN 0.256 nan 8.270 nan 0.000 0.440 44 L N 0.629 121.856 121.223 0.007 0.000 2.093 44 L HA -0.149 4.192 4.340 0.002 0.000 0.208 44 L C 2.574 179.385 176.870 -0.099 0.000 1.085 44 L CA 1.248 56.075 54.840 -0.021 0.000 0.755 44 L CB -0.325 41.730 42.059 -0.008 0.000 0.904 44 L HN 0.134 nan 8.230 nan 0.000 0.435 45 K N -0.458 119.869 120.400 -0.122 0.000 2.097 45 K HA -0.241 4.080 4.320 0.002 0.000 0.205 45 K C 2.189 178.647 176.600 -0.237 0.000 1.050 45 K CA 1.352 57.523 56.287 -0.193 0.000 0.938 45 K CB -0.043 32.357 32.500 -0.166 0.000 0.718 45 K HN 0.252 nan 8.250 nan 0.000 0.442 46 H N 0.334 119.255 119.070 -0.248 0.000 2.423 46 H HA 0.018 4.575 4.556 0.001 0.000 0.297 46 H C 1.366 176.469 175.328 -0.376 0.000 1.075 46 H CA 1.605 57.478 56.048 -0.291 0.000 1.342 46 H CB 0.331 29.997 29.762 -0.159 0.000 1.395 46 H HN 0.266 nan 8.280 nan 0.000 0.530 47 Q N -0.695 118.984 119.800 -0.202 0.000 2.403 47 Q HA 0.024 4.365 4.340 0.002 0.000 0.203 47 Q C -0.322 175.621 176.000 -0.095 0.000 0.932 47 Q CA 0.509 56.230 55.803 -0.137 0.000 0.945 47 Q CB 0.298 29.030 28.738 -0.010 0.000 1.045 47 Q HN 0.709 nan 8.270 nan 0.000 0.511 48 H N -2.634 116.378 119.070 -0.096 0.000 2.958 48 H HA -0.208 4.349 4.556 0.001 0.000 0.274 48 H C 0.771 176.060 175.328 -0.065 0.000 1.184 48 H CA 0.778 56.768 56.048 -0.097 0.000 1.143 48 H CB -1.836 27.887 29.762 -0.064 0.000 1.297 48 H HN 0.302 nan 8.280 nan 0.000 0.356 49 I N 0.063 120.629 120.570 -0.007 0.000 2.406 49 I HA -0.041 4.130 4.170 0.002 0.000 0.249 49 I C 1.444 177.519 176.117 -0.070 0.000 1.122 49 I CA 1.260 62.568 61.300 0.013 0.000 1.431 49 I CB 0.127 38.138 38.000 0.019 0.000 1.087 49 I HN 0.290 nan 8.210 nan 0.000 0.424 50 I N -2.243 118.153 120.570 -0.290 0.000 2.957 50 I HA 0.877 5.048 4.170 0.002 0.000 0.310 50 I C -0.099 175.419 176.117 -0.998 0.000 1.063 50 I CA -0.743 60.126 61.300 -0.719 0.000 1.033 50 I CB 1.940 39.688 38.000 -0.421 0.000 1.230 50 I HN -0.113 nan 8.210 nan 0.000 0.447 51 G N 0.701 108.571 108.800 -1.551 0.000 2.721 51 G HA2 0.470 4.431 3.960 0.002 0.000 0.296 51 G HA3 0.470 4.431 3.960 0.002 0.000 0.296 51 G C -0.345 174.335 174.900 -0.366 0.000 1.383 51 G CA -0.017 44.603 45.100 -0.801 0.000 0.788 51 G HN 0.872 nan 8.290 nan 0.000 0.500 52 S N -1.366 114.245 115.700 -0.148 0.000 2.603 52 S HA 0.247 4.718 4.470 0.002 0.000 0.232 52 S C 0.698 175.278 174.600 -0.033 0.000 1.016 52 S CA -0.009 58.127 58.200 -0.105 0.000 0.976 52 S CB 0.067 63.177 63.200 -0.150 0.000 0.921 52 S HN 0.528 nan 8.310 nan 0.000 0.516 53 K N 2.651 123.078 120.400 0.045 0.000 2.491 53 K HA 0.093 4.414 4.320 0.002 0.000 0.279 53 K C -0.469 176.139 176.600 0.013 0.000 1.026 53 K CA -0.079 56.229 56.287 0.035 0.000 1.070 53 K CB 0.283 32.824 32.500 0.068 0.000 0.887 53 K HN 0.153 nan 8.250 nan 0.000 0.481 54 V N 4.649 124.549 119.914 -0.022 0.000 2.506 54 V HA -0.037 4.084 4.120 0.002 0.000 0.296 54 V C 1.481 177.564 176.094 -0.018 0.000 1.004 54 V CA 1.461 63.731 62.300 -0.050 0.000 1.150 54 V CB -0.044 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 3.634 112.417 108.800 -0.028 0.000 2.162 55 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 55 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 55 G C 0.296 175.274 174.900 0.130 0.000 0.976 55 G CA 0.469 45.612 45.100 0.072 0.000 0.655 55 G HN 0.740 nan 8.290 nan 0.000 0.533 56 K N 0.670 121.072 120.400 0.005 0.000 2.234 56 K HA 0.535 4.856 4.320 0.002 0.000 0.282 56 K C 0.426 176.894 176.600 -0.220 0.000 1.039 56 K CA -0.872 55.331 56.287 -0.141 0.000 0.928 56 K CB 0.258 32.653 32.500 -0.176 0.000 1.039 56 K HN 0.045 nan 8.250 nan 0.000 0.470 57 I N 5.406 125.755 120.570 -0.368 0.000 2.342 57 I HA 0.177 4.348 4.170 0.002 0.000 0.291 57 I C -0.593 175.200 176.117 -0.541 0.000 1.010 57 I CA -0.413 60.648 61.300 -0.398 0.000 1.308 57 I CB 0.315 37.992 38.000 -0.539 0.000 1.400 57 I HN 0.555 nan 8.210 nan 0.000 0.488 58 Y N 3.500 123.661 120.300 -0.231 0.000 2.409 58 Y HA 0.518 5.069 4.550 0.002 0.000 0.343 58 Y C 0.682 176.479 175.900 -0.170 0.000 0.973 58 Y CA -0.799 57.199 58.100 -0.170 0.000 1.064 58 Y CB 2.129 40.515 38.460 -0.123 0.000 1.207 58 Y HN 0.568 nan 8.280 nan 0.000 0.452 59 T N -1.137 113.435 114.554 0.030 0.000 2.893 59 T HA 0.802 5.152 4.350 0.002 0.000 0.291 59 T C -0.595 174.150 174.700 0.074 0.000 1.028 59 T CA -0.780 61.343 62.100 0.038 0.000 0.995 59 T CB 2.114 71.020 68.868 0.063 0.000 1.051 59 T HN 0.663 nan 8.240 nan 0.000 0.470 60 T N 0.048 114.649 114.554 0.077 0.000 2.840 60 T HA 0.638 4.989 4.350 0.002 0.000 0.317 60 T C -1.043 173.742 174.700 0.141 0.000 1.401 60 T CA -0.272 61.888 62.100 0.100 0.000 1.028 60 T CB 1.198 70.123 68.868 0.094 0.000 1.317 60 T HN 1.229 nan 8.240 nan 0.000 0.495 61 A N 2.624 125.532 122.820 0.146 0.000 2.450 61 A HA 0.633 4.954 4.320 0.002 0.000 0.255 61 A C -0.870 176.873 177.584 0.266 0.000 1.096 61 A CA -0.053 52.088 52.037 0.174 0.000 0.778 61 A CB -0.404 18.666 19.000 0.117 0.000 1.031 61 A HN 0.725 nan 8.150 nan 0.000 0.494 62 F N 2.142 122.150 119.950 0.096 0.000 2.539 62 F HA 0.374 4.902 4.527 0.001 0.000 0.328 62 F C -1.125 174.763 175.800 0.146 0.000 1.148 62 F CA -1.153 56.902 58.000 0.092 0.000 0.940 62 F CB 1.782 40.818 39.000 0.060 0.000 1.194 62 F HN 0.524 nan 8.300 nan 0.000 0.438 63 D N 4.741 124.941 120.400 -0.333 0.000 2.313 63 D HA 0.343 4.984 4.640 0.002 0.000 0.239 63 D C -0.926 175.126 176.300 -0.413 0.000 1.142 63 D CA 0.382 54.246 54.000 -0.227 0.000 0.847 63 D CB 1.983 42.700 40.800 -0.137 0.000 1.082 63 D HN 0.309 nan 8.370 nan 0.000 0.480 64 V N 4.534 124.383 119.914 -0.108 0.000 2.443 64 V HA 0.263 4.384 4.120 0.002 0.000 0.293 64 V C 0.007 176.151 176.094 0.083 0.000 1.021 64 V CA -0.067 62.204 62.300 -0.048 0.000 0.848 64 V CB 0.449 32.303 31.823 0.051 0.000 0.998 64 V HN 0.769 nan 8.190 nan 0.000 0.424 65 Q N 3.380 123.196 119.800 0.026 0.000 1.437 65 Q HA -0.299 4.042 4.340 0.002 0.000 0.341 65 Q C 0.620 176.648 176.000 0.046 0.000 0.937 65 Q CA 2.059 57.886 55.803 0.041 0.000 0.776 65 Q CB -0.896 27.878 28.738 0.061 0.000 3.953 65 Q HN 1.078 nan 8.270 nan 0.000 0.583 66 D N -0.076 120.362 120.400 0.063 0.000 2.271 66 D HA -0.020 4.621 4.640 0.002 0.000 0.206 66 D C 0.291 176.627 176.300 0.059 0.000 0.967 66 D CA 0.689 54.718 54.000 0.048 0.000 0.867 66 D CB 0.073 40.896 40.800 0.039 0.000 0.960 66 D HN 0.135 nan 8.370 nan 0.000 0.509 67 Q N 0.573 120.437 119.800 0.108 0.000 2.293 67 Q HA 0.257 4.598 4.340 0.002 0.000 0.251 67 Q C -0.411 175.652 176.000 0.105 0.000 0.930 67 Q CA 0.250 56.096 55.803 0.070 0.000 0.893 67 Q CB 1.464 30.230 28.738 0.047 0.000 1.215 67 Q HN 0.145 nan 8.270 nan 0.000 0.425 68 T N 3.433 117.990 114.554 0.005 0.000 2.743 68 T HA 0.401 4.752 4.350 0.002 0.000 0.293 68 T C -0.562 174.138 174.700 0.000 0.000 0.945 68 T CA -0.200 61.935 62.100 0.058 0.000 1.030 68 T CB 0.089 68.977 68.868 0.034 0.000 0.912 68 T HN 0.230 nan 8.240 nan 0.000 0.483 69 Y N 1.326 121.704 120.300 0.130 0.000 2.457 69 Y HA 0.465 5.016 4.550 0.002 0.000 0.333 69 Y C 0.811 176.800 175.900 0.148 0.000 1.119 69 Y CA -1.256 56.937 58.100 0.155 0.000 1.143 69 Y CB 1.259 39.835 38.460 0.194 0.000 1.230 69 Y HN 0.420 nan 8.280 nan 0.000 0.469 70 R N 3.154 123.811 120.500 0.261 0.000 2.220 70 R HA 0.324 4.665 4.340 0.002 0.000 0.340 70 R C -1.461 174.948 176.300 0.182 0.000 1.076 70 R CA -0.637 55.578 56.100 0.192 0.000 0.920 70 R CB 0.003 30.387 30.300 0.140 0.000 1.062 70 R HN 0.607 nan 8.270 nan 0.000 0.469 71 L N 6.736 128.042 121.223 0.137 0.000 2.276 71 L HA 0.410 4.751 4.340 0.002 0.000 0.286 71 L C -0.858 176.014 176.870 0.004 0.000 1.061 71 L CA -0.071 54.772 54.840 0.006 0.000 0.807 71 L CB 1.143 43.111 42.059 -0.153 0.000 1.177 71 L HN 0.586 nan 8.230 nan 0.000 0.429 72 I N 4.679 125.245 120.570 -0.005 0.000 2.362 72 I HA 0.321 4.492 4.170 0.002 0.000 0.289 72 I C -0.158 175.929 176.117 -0.049 0.000 0.994 72 I CA -0.246 61.053 61.300 -0.001 0.000 1.158 72 I CB 1.651 39.701 38.000 0.084 0.000 1.315 72 I HN 0.524 nan 8.210 nan 0.000 0.451 73 T N 5.857 120.373 114.554 -0.063 0.000 2.797 73 T HA 0.447 4.798 4.350 0.002 0.000 0.279 73 T C -0.835 173.845 174.700 -0.034 0.000 0.991 73 T CA -0.400 61.660 62.100 -0.067 0.000 0.979 73 T CB 1.969 70.797 68.868 -0.066 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.643 123.509 119.914 -0.080 0.000 2.487 74 V HA 0.804 4.925 4.120 0.002 0.000 0.298 74 V C 0.448 176.465 176.094 -0.129 0.000 1.028 74 V CA -0.419 61.834 62.300 -0.079 0.000 0.860 74 V CB 1.379 33.154 31.823 -0.080 0.000 0.991 74 V HN 0.975 nan 8.190 nan 0.000 0.427 75 G N 5.131 113.904 108.800 -0.045 0.000 2.441 75 G HA2 0.406 4.367 3.960 0.002 0.000 0.243 75 G HA3 0.406 4.367 3.960 0.002 0.000 0.243 75 G C 0.287 175.099 174.900 -0.147 0.000 1.281 75 G CA -0.308 44.748 45.100 -0.073 0.000 0.854 75 G HN 0.866 nan 8.290 nan 0.000 0.560 76 L N 1.779 122.896 121.223 -0.177 0.000 2.701 76 L HA 0.331 4.672 4.340 0.002 0.000 0.238 76 L C 1.687 178.479 176.870 -0.131 0.000 1.106 76 L CA 0.373 55.102 54.840 -0.185 0.000 0.898 76 L CB -0.509 41.411 42.059 -0.232 0.000 1.188 76 L HN 0.967 nan 8.230 nan 0.000 0.508 77 G N 1.362 110.094 108.800 -0.114 0.000 2.562 77 G HA2 -0.311 3.650 3.960 0.002 0.000 0.250 77 G HA3 -0.311 3.650 3.960 0.002 0.000 0.250 77 G C -0.177 174.667 174.900 -0.094 0.000 1.269 77 G CA -0.266 44.777 45.100 -0.094 0.000 0.919 77 G HN 0.248 nan 8.290 nan 0.000 0.574 78 N N 0.829 119.483 118.700 -0.077 0.000 2.442 78 N HA 0.265 5.006 4.740 0.002 0.000 0.265 78 N C 1.791 177.255 175.510 -0.078 0.000 1.138 78 N CA -0.009 53.005 53.050 -0.059 0.000 0.956 78 N CB 0.830 39.289 38.487 -0.047 0.000 1.067 78 N HN 0.472 nan 8.380 nan 0.000 0.474 79 L N 3.649 124.838 121.223 -0.057 0.000 2.275 79 L HA -0.102 4.239 4.340 0.002 0.000 0.215 79 L C 2.056 178.773 176.870 -0.256 0.000 1.119 79 L CA 0.936 55.748 54.840 -0.046 0.000 0.790 79 L CB -0.046 42.081 42.059 0.113 0.000 0.919 79 L HN 0.517 nan 8.230 nan 0.000 0.443 80 K N -0.289 119.827 120.400 -0.473 0.000 2.057 80 K HA -0.091 4.229 4.320 0.002 0.000 0.206 80 K C 1.262 177.645 176.600 -0.362 0.000 1.050 80 K CA 1.714 57.542 56.287 -0.764 0.000 0.935 80 K CB -0.206 31.965 32.500 -0.549 0.000 0.715 80 K HN 0.334 nan 8.250 nan 0.000 0.439 81 T N -0.762 113.671 114.554 -0.202 0.000 3.221 81 T HA 0.239 4.590 4.350 0.002 0.000 0.246 81 T C -0.170 174.485 174.700 -0.075 0.000 0.952 81 T CA -0.642 61.391 62.100 -0.111 0.000 0.994 81 T CB -0.051 68.770 68.868 -0.079 0.000 1.127 81 T HN -0.025 nan 8.240 nan 0.000 0.549 82 R N 2.288 122.746 120.500 -0.070 0.000 2.215 82 R HA 0.437 4.778 4.340 0.002 0.000 0.337 82 R C 0.288 176.587 176.300 -0.003 0.000 1.010 82 R CA -0.246 55.830 56.100 -0.040 0.000 0.871 82 R CB 0.566 30.844 30.300 -0.036 0.000 1.134 82 R HN 0.573 nan 8.270 nan 0.000 0.477 83 S N 2.964 118.664 115.700 0.000 0.000 2.655 83 S HA -0.007 4.464 4.470 0.002 0.000 0.265 83 S C 0.920 175.565 174.600 0.076 0.000 1.240 83 S CA -0.622 57.606 58.200 0.046 0.000 0.986 83 S CB 0.546 63.771 63.200 0.042 0.000 0.985 83 S HN 0.697 nan 8.310 nan 0.000 0.562 84 Y N 0.507 120.809 120.300 0.004 0.000 2.293 84 Y HA -0.104 4.447 4.550 0.001 0.000 0.291 84 Y C 2.791 178.690 175.900 -0.002 0.000 1.137 84 Y CA 2.082 60.192 58.100 0.016 0.000 1.202 84 Y CB -0.426 38.049 38.460 0.024 0.000 0.990 84 Y HN 0.879 nan 8.280 nan 0.000 0.537 85 Q N 0.057 119.853 119.800 -0.007 0.000 2.096 85 Q HA -0.227 4.114 4.340 0.002 0.000 0.204 85 Q C 1.583 177.409 176.000 -0.290 0.000 0.982 85 Q CA 2.018 57.746 55.803 -0.125 0.000 0.850 85 Q CB -0.151 28.584 28.738 -0.005 0.000 0.901 85 Q HN 0.481 nan 8.270 nan 0.000 0.422 86 D N 0.165 120.447 120.400 -0.197 0.000 2.123 86 D HA -0.197 4.444 4.640 0.002 0.000 0.196 86 D C 1.944 178.086 176.300 -0.263 0.000 0.992 86 D CA 1.456 55.323 54.000 -0.221 0.000 0.833 86 D CB -0.234 40.488 40.800 -0.130 0.000 0.954 86 D HN 0.387 nan 8.370 nan 0.000 0.455 87 M N -0.001 119.470 119.600 -0.216 0.000 2.117 87 M HA -0.122 4.359 4.480 0.002 0.000 0.262 87 M C 2.333 178.540 176.300 -0.156 0.000 1.065 87 M CA 1.029 56.230 55.300 -0.166 0.000 1.114 87 M CB -0.198 32.368 32.600 -0.056 0.000 1.361 87 M HN -0.006 nan 8.290 nan 0.000 0.408 88 L N -0.264 120.770 121.223 -0.315 0.000 2.093 88 L HA -0.206 4.134 4.340 0.002 0.000 0.208 88 L C 2.573 179.239 176.870 -0.339 0.000 1.085 88 L CA 1.237 55.933 54.840 -0.240 0.000 0.755 88 L CB -0.635 41.269 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 -0.136 4.185 4.320 0.002 0.000 0.205 89 K C 2.084 178.402 176.600 -0.471 0.000 1.050 89 K CA 1.108 56.883 56.287 -0.852 0.000 0.938 89 K CB 0.022 32.010 32.500 -0.853 0.000 0.718 89 K HN 0.184 nan 8.250 nan 0.000 0.442 90 I N -0.494 119.874 120.570 -0.338 0.000 2.133 90 I HA -0.270 3.901 4.170 0.002 0.000 0.238 90 I C 1.943 177.900 176.117 -0.267 0.000 1.074 90 I CA 1.509 62.628 61.300 -0.302 0.000 1.342 90 I CB -0.303 37.456 38.000 -0.403 0.000 1.053 90 I HN 0.306 nan 8.210 nan 0.000 0.404 91 W N 0.677 121.898 121.300 -0.131 0.000 2.388 91 W HA -0.070 4.591 4.660 0.001 0.000 0.294 91 W C 2.590 179.053 176.519 -0.093 0.000 1.212 91 W CA 0.861 58.080 57.345 -0.210 0.000 1.271 91 W CB -0.868 28.570 29.460 -0.037 0.000 1.126 91 W HN 0.126 nan 8.180 nan 0.000 0.535 92 G N -0.163 108.768 108.800 0.218 0.000 2.480 92 G HA2 -0.301 3.660 3.960 0.002 0.000 0.216 92 G HA3 -0.301 3.660 3.960 0.002 0.000 0.216 92 G C 0.955 176.014 174.900 0.265 0.000 1.200 92 G CA 1.457 46.708 45.100 0.250 0.000 0.782 92 G HN 0.393 nan 8.290 nan 0.000 0.554 93 H N -0.704 118.455 119.070 0.148 0.000 2.421 93 H HA -0.011 4.546 4.556 0.002 0.000 0.298 93 H C 2.441 177.832 175.328 0.105 0.000 1.087 93 H CA 0.632 56.750 56.048 0.116 0.000 1.330 93 H CB 0.083 29.874 29.762 0.048 0.000 1.388 93 H HN 0.283 nan 8.280 nan 0.000 0.526 94 L N 0.215 121.519 121.223 0.135 0.000 1.976 94 L HA -0.168 4.173 4.340 0.002 0.000 0.209 94 L C 1.639 178.591 176.870 0.137 0.000 1.071 94 L CA 1.607 56.468 54.840 0.035 0.000 0.746 94 L CB -0.626 41.319 42.059 -0.191 0.000 0.890 94 L HN 0.075 nan 8.230 nan 0.000 0.432 95 F N -0.058 120.051 119.950 0.265 0.000 2.216 95 F HA -0.162 4.366 4.527 0.001 0.000 0.300 95 F C 2.621 178.529 175.800 0.179 0.000 1.085 95 F CA 1.225 59.347 58.000 0.202 0.000 1.326 95 F CB -0.989 38.118 39.000 0.178 0.000 1.027 95 F HN 0.260 nan 8.300 nan 0.000 0.497 96 Q N -1.417 118.607 119.800 0.373 0.000 2.079 96 Q HA -0.237 4.103 4.340 0.002 0.000 0.200 96 Q C 2.082 178.232 176.000 0.250 0.000 0.974 96 Q CA 1.678 57.651 55.803 0.282 0.000 0.840 96 Q CB -0.493 28.414 28.738 0.282 0.000 0.898 96 Q HN 0.511 nan 8.270 nan 0.000 0.430 97 Y N 1.002 121.393 120.300 0.151 0.000 2.163 97 Y HA -0.235 4.316 4.550 0.002 0.000 0.288 97 Y C 1.901 177.879 175.900 0.131 0.000 1.136 97 Y CA 1.094 59.260 58.100 0.109 0.000 1.147 97 Y CB -0.017 38.485 38.460 0.071 0.000 0.987 97 Y HN 0.044 nan 8.280 nan 0.000 0.509 98 I N 0.515 121.224 120.570 0.231 0.000 2.163 98 I HA -0.307 3.864 4.170 0.002 0.000 0.243 98 I C 2.207 178.404 176.117 0.133 0.000 1.085 98 I CA 1.552 62.956 61.300 0.172 0.000 1.347 98 I CB -1.205 36.959 38.000 0.273 0.000 1.044 98 I HN 0.240 nan 8.210 nan 0.000 0.408 99 K N 0.837 121.338 120.400 0.167 0.000 2.062 99 K HA -0.052 4.269 4.320 0.002 0.000 0.205 99 K C 2.228 178.964 176.600 0.227 0.000 1.051 99 K CA 1.573 57.990 56.287 0.217 0.000 0.941 99 K CB -0.485 32.081 32.500 0.110 0.000 0.719 99 K HN 0.461 nan 8.250 nan 0.000 0.440 100 S N 0.996 116.749 115.700 0.088 0.000 2.447 100 S HA -0.045 4.426 4.470 0.002 0.000 0.233 100 S C 1.413 175.984 174.600 -0.049 0.000 1.006 100 S CA 0.764 58.983 58.200 0.031 0.000 0.957 100 S CB 0.021 63.220 63.200 -0.001 0.000 0.773 100 S HN 0.155 nan 8.310 nan 0.000 0.507 101 E N 0.419 120.530 120.200 -0.149 0.000 2.479 101 E HA 0.064 4.415 4.350 0.002 0.000 0.193 101 E C -0.153 176.426 176.600 -0.036 0.000 1.049 101 E CA 0.075 56.363 56.400 -0.186 0.000 0.870 101 E CB -0.446 29.002 29.700 -0.421 0.000 0.944 101 E HN 0.803 nan 8.360 nan 0.000 0.492 102 H N -0.148 118.855 119.070 -0.112 0.000 2.713 102 H HA -0.179 4.378 4.556 0.002 0.000 0.311 102 H C -0.553 174.632 175.328 -0.238 0.000 1.175 102 H CA 0.184 56.031 56.048 -0.335 0.000 1.143 102 H CB -1.887 27.599 29.762 -0.461 0.000 1.434 102 H HN 0.120 nan 8.280 nan 0.000 0.418 103 I N 0.862 121.410 120.570 -0.037 0.000 2.416 103 I HA 0.028 4.199 4.170 0.002 0.000 0.288 103 I C 1.391 177.525 176.117 0.028 0.000 1.051 103 I CA 0.424 61.723 61.300 -0.002 0.000 1.375 103 I CB 1.136 39.165 38.000 0.049 0.000 1.407 103 I HN 0.452 nan 8.210 nan 0.000 0.516 104 E N 3.353 123.539 120.200 -0.024 0.000 2.372 104 E HA 0.109 4.460 4.350 0.002 0.000 0.201 104 E C -0.518 176.075 176.600 -0.012 0.000 0.938 104 E CA 0.337 56.738 56.400 0.002 0.000 0.944 104 E CB 0.658 30.333 29.700 -0.040 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.414 120.796 120.400 -0.029 0.000 2.788 105 D HA 0.224 4.865 4.640 0.002 0.000 0.247 105 D C -1.001 175.249 176.300 -0.083 0.000 1.236 105 D CA 0.025 53.986 54.000 -0.066 0.000 0.898 105 D CB 2.374 43.128 40.800 -0.078 0.000 1.401 105 D HN -0.106 nan 8.370 nan 0.000 0.549 106 T N 1.038 115.525 114.554 -0.111 0.000 2.889 106 T HA 0.411 4.762 4.350 0.002 0.000 0.315 106 T C -1.530 173.101 174.700 -0.115 0.000 1.291 106 T CA -0.477 61.569 62.100 -0.090 0.000 1.028 106 T CB 0.778 69.666 68.868 0.033 0.000 1.235 106 T HN 0.097 nan 8.240 nan 0.000 0.491 107 Y N 2.155 122.516 120.300 0.102 0.000 2.301 107 Y HA 0.695 5.246 4.550 0.002 0.000 0.325 107 Y C 0.097 176.044 175.900 0.079 0.000 1.203 107 Y CA -1.083 57.075 58.100 0.098 0.000 1.255 107 Y CB 1.126 39.641 38.460 0.091 0.000 1.232 107 Y HN 0.422 nan 8.280 nan 0.000 0.501 108 L N 4.062 125.460 121.223 0.293 0.000 2.406 108 L HA 0.458 4.799 4.340 0.002 0.000 0.270 108 L C -1.644 175.376 176.870 0.250 0.000 0.982 108 L CA -0.906 54.079 54.840 0.241 0.000 0.843 108 L CB 1.018 43.208 42.059 0.219 0.000 1.225 108 L HN 0.460 nan 8.230 nan 0.000 0.412 109 L N 5.916 127.284 121.223 0.243 0.000 2.404 109 L HA 0.195 4.536 4.340 0.002 0.000 0.277 109 L C 1.359 178.431 176.870 0.336 0.000 1.184 109 L CA 0.289 55.264 54.840 0.226 0.000 1.013 109 L CB 0.580 42.716 42.059 0.130 0.000 1.318 109 L HN 0.805 nan 8.230 nan 0.000 0.435 110 M N 0.639 120.419 119.600 0.301 0.000 2.213 110 M HA -0.141 4.340 4.480 0.002 0.000 0.263 110 M C 1.373 177.875 176.300 0.336 0.000 1.062 110 M CA 1.467 56.972 55.300 0.343 0.000 1.105 110 M CB -0.258 32.479 32.600 0.229 0.000 1.385 110 M HN 0.474 nan 8.290 nan 0.000 0.417 111 D N -0.681 119.851 120.400 0.221 0.000 2.263 111 D HA -0.100 4.541 4.640 0.002 0.000 0.208 111 D C 2.016 178.388 176.300 0.119 0.000 0.971 111 D CA 1.548 55.638 54.000 0.149 0.000 0.867 111 D CB -0.343 40.517 40.800 0.100 0.000 0.929 111 D HN 0.578 nan 8.370 nan 0.000 0.492 112 S N -0.944 114.825 115.700 0.115 0.000 2.522 112 S HA -0.024 4.447 4.470 0.002 0.000 0.227 112 S C 1.583 176.068 174.600 -0.193 0.000 0.986 112 S CA 0.105 58.266 58.200 -0.064 0.000 0.929 112 S CB -0.392 62.707 63.200 -0.168 0.000 0.769 112 S HN 0.117 nan 8.310 nan 0.000 0.529 113 F N 1.256 121.207 119.950 0.003 0.000 2.656 113 F HA 0.504 5.031 4.527 0.001 0.000 0.291 113 F C 0.674 176.495 175.800 0.035 0.000 1.122 113 F CA -0.463 57.526 58.000 -0.020 0.000 1.427 113 F CB 0.127 39.143 39.000 0.027 0.000 1.125 113 F HN 0.104 nan 8.300 nan 0.000 0.583 114 I N 0.546 121.246 120.570 0.217 0.000 2.331 114 I HA 0.236 4.407 4.170 0.002 0.000 0.292 114 I C 0.351 176.517 176.117 0.083 0.000 0.998 114 I CA -0.462 60.927 61.300 0.148 0.000 1.267 114 I CB 1.063 39.142 38.000 0.132 0.000 1.386 114 I HN -0.063 nan 8.210 nan 0.000 0.476 115 S N 4.699 120.446 115.700 0.077 0.000 2.704 115 S HA 0.414 4.885 4.470 0.002 0.000 0.305 115 S C 0.788 175.380 174.600 -0.014 0.000 1.107 115 S CA -0.922 57.309 58.200 0.052 0.000 0.993 115 S CB 1.658 64.946 63.200 0.147 0.000 1.110 115 S HN 0.737 nan 8.310 nan 0.000 0.534 116 K N -0.397 119.917 120.400 -0.143 0.000 2.280 116 K HA -0.118 4.203 4.320 0.002 0.000 0.202 116 K C 0.908 177.340 176.600 -0.280 0.000 1.047 116 K CA 1.427 57.552 56.287 -0.269 0.000 0.942 116 K CB -0.618 31.620 32.500 -0.438 0.000 0.739 116 K HN 0.657 nan 8.250 nan 0.000 0.457 117 Y N 2.383 122.688 120.300 0.009 0.000 2.397 117 Y HA 0.024 4.574 4.550 0.001 0.000 0.292 117 Y C 0.208 176.116 175.900 0.013 0.000 1.115 117 Y CA 0.036 58.142 58.100 0.010 0.000 1.208 117 Y CB -0.060 38.406 38.460 0.010 0.000 1.046 117 Y HN 0.289 nan 8.280 nan 0.000 0.552 118 D N -0.927 119.564 120.400 0.153 0.000 2.228 118 D HA 0.265 4.906 4.640 0.002 0.000 0.247 118 D C -0.711 175.617 176.300 0.047 0.000 0.995 118 D CA -0.957 53.104 54.000 0.101 0.000 0.903 118 D CB 0.938 41.806 40.800 0.113 0.000 1.205 118 D HN -0.015 nan 8.370 nan 0.000 0.459 119 Q N 0.524 120.337 119.800 0.020 0.000 2.340 119 Q HA 0.142 4.482 4.340 0.002 0.000 0.249 119 Q C 0.587 176.549 176.000 -0.062 0.000 0.957 119 Q CA -0.660 55.125 55.803 -0.031 0.000 0.882 119 Q CB 1.139 29.846 28.738 -0.052 0.000 1.235 119 Q HN 0.615 nan 8.270 nan 0.000 0.439 120 L N 2.884 124.037 121.223 -0.117 0.000 2.079 120 L HA -0.209 4.131 4.340 0.002 0.000 0.210 120 L C 2.164 178.853 176.870 -0.302 0.000 1.081 120 L CA 2.514 57.261 54.840 -0.155 0.000 0.752 120 L CB -0.635 41.328 42.059 -0.161 0.000 0.896 120 L HN 0.873 nan 8.230 nan 0.000 0.433 121 S N -1.658 113.734 115.700 -0.512 0.000 2.383 121 S HA -0.171 4.300 4.470 0.002 0.000 0.227 121 S C 1.697 176.157 174.600 -0.234 0.000 1.026 121 S CA 1.176 58.939 58.200 -0.728 0.000 0.981 121 S CB -0.630 62.082 63.200 -0.813 0.000 0.818 121 S HN 0.502 nan 8.310 nan 0.000 0.472 122 D N 1.419 121.768 120.400 -0.085 0.000 2.144 122 D HA 0.011 4.652 4.640 0.002 0.000 0.200 122 D C 2.129 178.529 176.300 0.168 0.000 0.978 122 D CA 0.973 55.026 54.000 0.088 0.000 0.833 122 D CB -0.513 40.363 40.800 0.127 0.000 0.961 122 D HN 0.369 nan 8.370 nan 0.000 0.470 123 V N 0.878 120.871 119.914 0.132 0.000 2.307 123 V HA -0.162 3.959 4.120 0.002 0.000 0.245 123 V C 2.523 178.706 176.094 0.149 0.000 1.045 123 V CA 1.097 63.548 62.300 0.252 0.000 1.024 123 V CB -0.417 31.568 31.823 0.271 0.000 0.651 123 V HN 0.187 nan 8.190 nan 0.000 0.449 124 L N -1.284 119.938 121.223 -0.001 0.000 2.217 124 L HA -0.131 4.210 4.340 0.002 0.000 0.211 124 L C 2.419 179.205 176.870 -0.141 0.000 1.107 124 L CA 1.154 55.919 54.840 -0.125 0.000 0.783 124 L CB -0.482 41.534 42.059 -0.071 0.000 0.919 124 L HN 0.347 nan 8.230 nan 0.000 0.442 125 M N 0.397 119.984 119.600 -0.021 0.000 2.067 125 M HA -0.138 4.342 4.480 0.002 0.000 0.260 125 M C 2.384 178.686 176.300 0.003 0.000 1.069 125 M CA 2.156 57.475 55.300 0.032 0.000 1.117 125 M CB -0.397 32.274 32.600 0.119 0.000 1.334 125 M HN 0.179 nan 8.290 nan 0.000 0.407 126 A N -0.979 121.873 122.820 0.053 0.000 1.908 126 A HA -0.231 4.089 4.320 0.002 0.000 0.218 126 A C 2.476 179.935 177.584 -0.208 0.000 1.181 126 A CA 1.907 53.956 52.037 0.019 0.000 0.627 126 A CB -1.782 17.286 19.000 0.112 0.000 0.818 126 A HN 0.751 nan 8.150 nan 0.000 0.445 127 C N -0.657 118.222 119.300 -0.703 0.000 2.413 127 C HA -0.026 4.435 4.460 0.002 0.000 0.276 127 C C 2.956 177.676 174.990 -0.450 0.000 1.236 127 C CA 1.338 59.643 59.018 -1.188 0.000 1.735 127 C CB -1.579 25.219 27.740 -1.570 0.000 2.031 127 C HN 0.621 nan 8.230 nan 0.000 0.474 128 G N 0.193 108.758 108.800 -0.391 0.000 2.421 128 G HA2 -0.123 3.838 3.960 0.002 0.000 0.216 128 G HA3 -0.123 3.838 3.960 0.002 0.000 0.216 128 G C 1.522 176.332 174.900 -0.149 0.000 1.171 128 G CA 1.166 46.082 45.100 -0.306 0.000 0.775 128 G HN 0.593 nan 8.290 nan 0.000 0.543 129 I N 0.298 120.823 120.570 -0.075 0.000 2.142 129 I HA -0.175 3.996 4.170 0.002 0.000 0.240 129 I C 2.916 179.048 176.117 0.025 0.000 1.078 129 I CA 1.021 62.317 61.300 -0.007 0.000 1.343 129 I CB -0.188 37.838 38.000 0.043 0.000 1.046 129 I HN 0.103 nan 8.210 nan 0.000 0.405 130 Q N 0.502 120.352 119.800 0.084 0.000 2.291 130 Q HA -0.129 4.212 4.340 0.002 0.000 0.205 130 Q C 2.400 178.500 176.000 0.167 0.000 0.970 130 Q CA 1.688 57.619 55.803 0.213 0.000 0.876 130 Q CB -0.492 28.482 28.738 0.392 0.000 0.935 130 Q HN 0.642 nan 8.270 nan 0.000 0.455 131 S N 0.024 115.646 115.700 -0.129 0.000 2.442 131 S HA -0.098 4.373 4.470 0.002 0.000 0.236 131 S C 1.495 175.960 174.600 -0.225 0.000 1.007 131 S CA 0.870 58.727 58.200 -0.572 0.000 0.965 131 S CB 0.141 62.969 63.200 -0.619 0.000 0.773 131 S HN 0.232 nan 8.310 nan 0.000 0.504 132 E N 0.826 120.982 120.200 -0.074 0.000 2.306 132 E HA 0.185 4.536 4.350 0.002 0.000 0.201 132 E C 2.174 178.814 176.600 0.067 0.000 0.874 132 E CA 0.149 56.545 56.400 -0.006 0.000 0.972 132 E CB -0.299 29.398 29.700 -0.004 0.000 0.957 132 E HN 0.545 nan 8.360 nan 0.000 0.492 133 R N 1.090 121.629 120.500 0.066 0.000 2.073 133 R HA 0.021 4.361 4.340 0.002 0.000 0.229 133 R C 2.109 178.494 176.300 0.142 0.000 1.120 133 R CA 1.359 57.507 56.100 0.079 0.000 0.967 133 R CB -0.069 30.264 30.300 0.054 0.000 0.862 133 R HN 0.083 nan 8.270 nan 0.000 0.436 134 A N -0.140 122.784 122.820 0.174 0.000 2.014 134 A HA -0.078 4.243 4.320 0.002 0.000 0.218 134 A C 1.838 179.547 177.584 0.209 0.000 1.163 134 A CA 1.553 53.719 52.037 0.214 0.000 0.652 134 A CB -0.360 18.811 19.000 0.285 0.000 0.808 134 A HN 0.567 nan 8.150 nan 0.000 0.449 135 T N -4.201 110.460 114.554 0.179 0.000 3.122 135 T HA 0.193 4.544 4.350 0.002 0.000 0.250 135 T C 0.323 175.098 174.700 0.125 0.000 1.067 135 T CA -0.400 61.779 62.100 0.131 0.000 0.966 135 T CB -0.653 68.249 68.868 0.057 0.000 1.002 135 T HN 0.299 nan 8.240 nan 0.000 0.542 136 Y N 3.729 124.062 120.300 0.054 0.000 2.610 136 Y HA 0.313 4.864 4.550 0.002 0.000 0.332 136 Y C 0.218 176.169 175.900 0.086 0.000 1.201 136 Y CA -0.609 57.528 58.100 0.062 0.000 1.465 136 Y CB 0.445 38.945 38.460 0.067 0.000 1.283 136 Y HN 0.503 nan 8.280 nan 0.000 0.563 137 E N 5.495 125.321 120.200 -0.623 0.000 2.343 137 E HA 0.285 4.635 4.350 0.002 0.000 0.278 137 E C -2.124 174.165 176.600 -0.519 0.000 0.910 137 E CA -0.886 55.238 56.400 -0.461 0.000 0.757 137 E CB 1.431 31.031 29.700 -0.167 0.000 1.218 137 E HN 0.564 nan 8.360 nan 0.000 0.435 138 F N 3.755 123.492 119.950 -0.354 0.000 2.319 138 F HA 0.260 4.788 4.527 0.002 0.000 0.356 138 F C -0.420 175.427 175.800 0.078 0.000 1.100 138 F CA -0.709 57.264 58.000 -0.046 0.000 1.220 138 F CB 0.745 39.790 39.000 0.074 0.000 1.506 138 F HN 0.522 nan 8.300 nan 0.000 0.512 139 D N 0.378 120.666 120.400 -0.187 0.000 2.501 139 D HA 0.030 4.671 4.640 0.002 0.000 0.226 139 D C 0.913 177.025 176.300 -0.314 0.000 1.198 139 D CA 0.010 53.904 54.000 -0.177 0.000 0.830 139 D CB -0.735 39.968 40.800 -0.162 0.000 1.014 139 D HN 0.466 nan 8.370 nan 0.000 0.496 140 H N -0.530 118.216 119.070 -0.540 0.000 2.491 140 H HA 0.020 4.577 4.556 0.001 0.000 0.290 140 H C 0.368 175.355 175.328 -0.569 0.000 1.050 140 H CA 1.200 56.883 56.048 -0.608 0.000 1.309 140 H CB -0.107 29.123 29.762 -0.886 0.000 1.392 140 H HN 0.237 nan 8.280 nan 0.000 0.554 141 Y N 0.144 120.398 120.300 -0.076 0.000 2.507 141 Y HA 0.192 4.743 4.550 0.001 0.000 0.254 141 Y C 0.348 176.239 175.900 -0.015 0.000 1.171 141 Y CA -0.370 57.723 58.100 -0.012 0.000 1.238 141 Y CB 0.550 39.041 38.460 0.050 0.000 1.148 141 Y HN -0.127 nan 8.280 nan 0.000 0.525 142 K N 0.102 120.531 120.400 0.047 0.000 2.205 142 K HA 0.240 4.561 4.320 0.002 0.000 0.279 142 K C 0.797 177.385 176.600 -0.019 0.000 1.027 142 K CA -0.029 56.270 56.287 0.021 0.000 0.932 142 K CB 1.879 34.378 32.500 -0.003 0.000 1.032 142 K HN 0.024 nan 8.250 nan 0.000 0.466 143 S N 0.791 116.488 115.700 -0.004 0.000 2.406 143 S HA -0.098 4.373 4.470 0.002 0.000 0.228 143 S C 1.198 175.780 174.600 -0.030 0.000 1.020 143 S CA 0.974 59.163 58.200 -0.018 0.000 0.965 143 S CB 0.067 63.263 63.200 -0.006 0.000 0.798 143 S HN 0.713 nan 8.310 nan 0.000 0.488 144 S N 2.284 117.970 115.700 -0.025 0.000 2.704 144 S HA 0.234 4.705 4.470 0.002 0.000 0.241 144 S C -0.143 174.433 174.600 -0.039 0.000 1.264 144 S CA -0.882 57.300 58.200 -0.029 0.000 1.236 144 S CB -0.673 62.516 63.200 -0.019 0.000 0.928 144 S HN 0.461 nan 8.310 nan 0.000 0.492 145 K N 1.691 122.055 120.400 -0.060 0.000 2.297 145 K HA 0.296 4.617 4.320 0.002 0.000 0.286 145 K C 0.004 176.565 176.600 -0.066 0.000 1.053 145 K CA -0.799 55.438 56.287 -0.082 0.000 0.940 145 K CB 0.699 33.113 32.500 -0.144 0.000 1.019 145 K HN 0.415 nan 8.250 nan 0.000 0.475 146 K N 1.721 122.095 120.400 -0.043 0.000 2.237 146 K HA 0.301 4.622 4.320 0.002 0.000 0.270 146 K C -0.280 176.323 176.600 0.005 0.000 1.015 146 K CA -0.678 55.603 56.287 -0.009 0.000 0.949 146 K CB 0.908 33.426 32.500 0.029 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.698 126.537 122.820 0.032 0.000 2.488 147 A HA 0.215 4.536 4.320 0.002 0.000 0.249 147 A C -1.790 175.870 177.584 0.127 0.000 1.083 147 A CA -1.225 50.839 52.037 0.045 0.000 0.768 147 A CB -0.649 18.377 19.000 0.044 0.000 1.017 147 A HN 0.703 nan 8.150 nan 0.000 0.496 148 P HA 0.399 nan 4.420 nan 0.000 0.271 148 P C -0.924 176.439 177.300 0.105 0.000 1.216 148 P CA 0.242 63.356 63.100 0.023 0.000 0.771 148 P CB 0.332 31.990 31.700 -0.071 0.000 0.864 149 F N 0.084 119.991 119.950 -0.070 0.000 2.577 149 F HA 0.654 5.182 4.527 0.002 0.000 0.318 149 F C -0.527 175.201 175.800 -0.120 0.000 1.065 149 F CA -1.419 56.519 58.000 -0.103 0.000 0.929 149 F CB 1.576 40.468 39.000 -0.181 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.939 122.328 120.400 -0.018 0.000 2.183 150 K HA 0.379 4.700 4.320 0.002 0.000 0.274 150 K C -0.887 175.696 176.600 -0.029 0.000 1.009 150 K CA -0.499 55.726 56.287 -0.103 0.000 0.888 150 K CB 1.791 34.258 32.500 -0.056 0.000 1.078 150 K HN 0.806 nan 8.250 nan 0.000 0.459 151 T N 3.176 117.657 114.554 -0.121 0.000 2.743 151 T HA 0.213 4.564 4.350 0.002 0.000 0.292 151 T C -0.009 174.619 174.700 -0.119 0.000 0.972 151 T CA -0.736 61.326 62.100 -0.063 0.000 0.967 151 T CB 0.239 69.069 68.868 -0.065 0.000 0.926 151 T HN 0.245 nan 8.240 nan 0.000 0.459 152 N N 4.114 122.767 118.700 -0.080 0.000 2.401 152 N HA 0.212 4.952 4.740 0.002 0.000 0.255 152 N C -0.673 174.771 175.510 -0.111 0.000 1.110 152 N CA -0.179 52.814 53.050 -0.095 0.000 0.949 152 N CB 0.888 39.342 38.487 -0.055 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.796 123.912 121.223 -0.178 0.000 2.259 153 L HA 0.265 4.606 4.340 0.002 0.000 0.288 153 L C 0.429 177.285 176.870 -0.024 0.000 1.051 153 L CA -0.443 54.310 54.840 -0.144 0.000 0.824 153 L CB 0.514 42.358 42.059 -0.358 0.000 1.206 153 L HN 0.245 nan 8.230 nan 0.000 0.429 154 N N 5.976 124.705 118.700 0.049 0.000 2.521 154 N HA 0.260 5.001 4.740 0.002 0.000 0.236 154 N C -0.589 175.072 175.510 0.252 0.000 1.067 154 N CA -0.280 52.865 53.050 0.159 0.000 0.939 154 N CB 1.071 39.672 38.487 0.190 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.286 124.637 121.223 0.213 0.000 2.367 155 L HA 0.357 4.698 4.340 0.002 0.000 0.275 155 L C 0.418 177.411 176.870 0.205 0.000 1.129 155 L CA -0.008 54.962 54.840 0.217 0.000 0.839 155 L CB 0.467 42.648 42.059 0.204 0.000 1.133 155 L HN 0.282 nan 8.230 nan 0.000 0.453 156 I N 2.856 123.548 120.570 0.203 0.000 2.382 156 I HA 0.293 4.464 4.170 0.002 0.000 0.286 156 I C -0.075 176.126 176.117 0.140 0.000 1.002 156 I CA 0.079 61.475 61.300 0.159 0.000 1.135 156 I CB 1.807 39.899 38.000 0.154 0.000 1.288 156 I HN 0.538 nan 8.210 nan 0.000 0.448 157 S N 3.892 119.659 115.700 0.112 0.000 2.547 157 S HA 0.294 4.765 4.470 0.002 0.000 0.281 157 S C 0.450 175.094 174.600 0.074 0.000 1.118 157 S CA -0.535 57.725 58.200 0.099 0.000 0.947 157 S CB 1.951 65.212 63.200 0.103 0.000 1.053 157 S HN 0.746 nan 8.310 nan 0.000 0.482 158 E N 1.713 121.952 120.200 0.065 0.000 2.216 158 E HA 0.048 4.399 4.350 0.002 0.000 0.192 158 E C 0.027 176.655 176.600 0.047 0.000 0.988 158 E CA 0.648 57.078 56.400 0.051 0.000 0.834 158 E CB 0.274 30.001 29.700 0.045 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.528 116.258 115.700 0.050 0.000 2.440 159 S HA 0.369 4.840 4.470 0.002 0.000 0.142 159 S C -0.873 173.758 174.600 0.051 0.000 1.578 159 S CA -0.915 57.312 58.200 0.045 0.000 1.260 159 S CB 0.740 63.962 63.200 0.035 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.381 123.638 121.223 0.057 0.000 2.513 160 L HA 0.602 4.943 4.340 0.002 0.000 0.261 160 L C -1.209 175.697 176.870 0.060 0.000 0.945 160 L CA -0.593 54.284 54.840 0.062 0.000 0.848 160 L CB 2.012 44.114 42.059 0.072 0.000 1.334 160 L HN 0.534 nan 8.230 nan 0.000 0.407 161 I N 1.643 122.248 120.570 0.059 0.000 4.578 161 I HA 0.206 4.377 4.170 0.002 0.000 0.312 161 I C 0.316 176.462 176.117 0.049 0.000 1.224 161 I CA -0.018 61.314 61.300 0.052 0.000 1.318 161 I CB 0.345 38.372 38.000 0.045 0.000 1.388 161 I HN 0.523 nan 8.210 nan 0.000 0.461 162 E N 1.379 121.616 120.200 0.062 0.000 2.344 162 E HA 0.166 4.517 4.350 0.002 0.000 0.270 162 E C 0.166 176.788 176.600 0.037 0.000 1.021 162 E CA 0.446 56.881 56.400 0.058 0.000 0.887 162 E CB 0.799 30.573 29.700 0.123 0.000 0.997 162 E HN 0.107 nan 8.360 nan 0.000 0.429 163 L N 4.213 125.420 121.223 -0.028 0.000 3.016 163 L HA 0.245 4.586 4.340 0.002 0.000 0.267 163 L C 0.367 177.092 176.870 -0.241 0.000 1.182 163 L CA 0.250 55.005 54.840 -0.141 0.000 0.997 163 L CB 0.497 42.466 42.059 -0.150 0.000 1.354 163 L HN 0.540 nan 8.230 nan 0.000 0.569 164 D N -0.690 119.615 120.400 -0.158 0.000 2.224 164 D HA -0.096 4.545 4.640 0.002 0.000 0.205 164 D C 1.778 177.917 176.300 -0.268 0.000 0.965 164 D CA 1.254 55.131 54.000 -0.205 0.000 0.852 164 D CB 0.077 40.704 40.800 -0.287 0.000 0.947 164 D HN 0.281 nan 8.370 nan 0.000 0.494 165 F N 0.730 120.604 119.950 -0.126 0.000 2.293 165 F HA 0.022 4.550 4.527 0.002 0.000 0.300 165 F C 2.286 177.965 175.800 -0.203 0.000 1.086 165 F CA 0.426 58.351 58.000 -0.125 0.000 1.375 165 F CB -0.299 38.643 39.000 -0.096 0.000 1.045 165 F HN -0.056 nan 8.300 nan 0.000 0.516 166 I N -1.125 119.332 120.570 -0.188 0.000 2.277 166 I HA -0.240 3.931 4.170 0.002 0.000 0.243 166 I C 2.365 178.265 176.117 -0.362 0.000 1.094 166 I CA 0.887 61.924 61.300 -0.438 0.000 1.393 166 I CB -0.571 36.931 38.000 -0.830 0.000 1.078 166 I HN 0.093 nan 8.210 nan 0.000 0.417 167 H N 0.549 119.474 119.070 -0.242 0.000 2.456 167 H HA -0.176 4.381 4.556 0.002 0.000 0.296 167 H C 2.010 177.261 175.328 -0.128 0.000 1.079 167 H CA 1.336 57.280 56.048 -0.173 0.000 1.322 167 H CB -0.247 29.435 29.762 -0.133 0.000 1.388 167 H HN 0.463 nan 8.280 nan 0.000 0.538 168 E N 0.183 120.377 120.200 -0.010 0.000 2.072 168 E HA -0.091 4.260 4.350 0.002 0.000 0.191 168 E C 2.465 179.054 176.600 -0.017 0.000 0.985 168 E CA 0.820 57.208 56.400 -0.020 0.000 0.801 168 E CB -0.117 29.565 29.700 -0.029 0.000 0.750 168 E HN 0.463 nan 8.360 nan 0.000 0.452 169 G N 1.030 109.807 108.800 -0.040 0.000 2.408 169 G HA2 -0.210 3.751 3.960 0.002 0.000 0.217 169 G HA3 -0.210 3.751 3.960 0.002 0.000 0.217 169 G C 1.565 176.435 174.900 -0.051 0.000 1.150 169 G CA 0.669 45.742 45.100 -0.045 0.000 0.776 169 G HN 0.223 nan 8.290 nan 0.000 0.542 170 I N 1.870 122.400 120.570 -0.067 0.000 2.179 170 I HA -0.227 3.944 4.170 0.002 0.000 0.242 170 I C 3.179 179.286 176.117 -0.016 0.000 1.088 170 I CA 1.630 62.907 61.300 -0.038 0.000 1.357 170 I CB -0.198 37.799 38.000 -0.005 0.000 1.051 170 I HN 0.330 nan 8.210 nan 0.000 0.409 171 S N 0.835 116.528 115.700 -0.012 0.000 2.402 171 S HA -0.094 4.377 4.470 0.002 0.000 0.229 171 S C 1.963 176.558 174.600 -0.009 0.000 1.021 171 S CA 0.816 59.011 58.200 -0.009 0.000 0.974 171 S CB -0.740 62.452 63.200 -0.013 0.000 0.800 171 S HN 0.404 nan 8.310 nan 0.000 0.484 172 I N 2.224 122.787 120.570 -0.012 0.000 2.202 172 I HA -0.024 4.147 4.170 0.002 0.000 0.242 172 I C 2.942 179.050 176.117 -0.015 0.000 1.091 172 I CA 1.134 62.427 61.300 -0.012 0.000 1.368 172 I CB -1.013 36.984 38.000 -0.005 0.000 1.058 172 I HN 0.472 nan 8.210 nan 0.000 0.410 173 G N -0.079 108.714 108.800 -0.013 0.000 2.440 173 G HA2 -0.252 3.709 3.960 0.002 0.000 0.218 173 G HA3 -0.252 3.709 3.960 0.002 0.000 0.218 173 G C 1.579 176.470 174.900 -0.016 0.000 1.154 173 G CA 0.431 45.524 45.100 -0.013 0.000 0.767 173 G HN 0.400 nan 8.290 nan 0.000 0.552 174 Q N 0.248 120.043 119.800 -0.008 0.000 2.224 174 Q HA -0.018 4.323 4.340 0.002 0.000 0.203 174 Q C 2.916 178.911 176.000 -0.010 0.000 0.970 174 Q CA 1.139 56.943 55.803 0.001 0.000 0.865 174 Q CB 0.005 28.748 28.738 0.008 0.000 0.922 174 Q HN 0.455 nan 8.270 nan 0.000 0.445 175 S N 0.679 116.372 115.700 -0.012 0.000 2.387 175 S HA -0.061 4.410 4.470 0.002 0.000 0.226 175 S C 1.889 176.466 174.600 -0.038 0.000 1.026 175 S CA 0.727 58.919 58.200 -0.012 0.000 0.972 175 S CB -0.056 63.142 63.200 -0.004 0.000 0.814 175 S HN 0.294 nan 8.310 nan 0.000 0.477 176 I N 2.187 122.722 120.570 -0.059 0.000 2.252 176 I HA -0.177 3.994 4.170 0.002 0.000 0.245 176 I C 1.911 177.930 176.117 -0.162 0.000 1.102 176 I CA 0.877 62.119 61.300 -0.097 0.000 1.385 176 I CB -0.403 37.542 38.000 -0.092 0.000 1.064 176 I HN 0.203 nan 8.210 nan 0.000 0.414 177 N N 0.717 119.318 118.700 -0.164 0.000 2.244 177 N HA -0.147 4.594 4.740 0.002 0.000 0.183 177 N C 1.737 177.174 175.510 -0.122 0.000 1.016 177 N CA 0.936 53.842 53.050 -0.241 0.000 0.866 177 N CB -0.373 38.103 38.487 -0.018 0.000 0.980 177 N HN 0.224 nan 8.380 nan 0.000 0.430 178 L N 0.854 122.026 121.223 -0.084 0.000 2.046 178 L HA -0.002 4.339 4.340 0.002 0.000 0.208 178 L C 2.012 178.846 176.870 -0.060 0.000 1.077 178 L CA 1.483 56.249 54.840 -0.123 0.000 0.747 178 L CB -0.806 41.175 42.059 -0.131 0.000 0.896 178 L HN 0.118 nan 8.230 nan 0.000 0.432 179 A N -0.424 122.407 122.820 0.017 0.000 1.902 179 A HA -0.211 4.110 4.320 0.002 0.000 0.217 179 A C 2.422 180.030 177.584 0.040 0.000 1.181 179 A CA 1.746 53.847 52.037 0.107 0.000 0.623 179 A CB -0.552 18.465 19.000 0.028 0.000 0.818 179 A HN 0.493 nan 8.150 nan 0.000 0.443 180 R N -0.406 120.027 120.500 -0.112 0.000 2.091 180 R HA -0.134 4.207 4.340 0.002 0.000 0.238 180 R C 1.653 177.925 176.300 -0.047 0.000 1.136 180 R CA 1.511 57.504 56.100 -0.179 0.000 0.959 180 R CB -0.371 29.572 30.300 -0.595 0.000 0.856 180 R HN 0.469 nan 8.270 nan 0.000 0.437 181 D N -0.050 120.351 120.400 0.001 0.000 2.117 181 D HA -0.152 4.489 4.640 0.002 0.000 0.197 181 D C 1.660 177.907 176.300 -0.087 0.000 0.987 181 D CA 1.231 55.251 54.000 0.034 0.000 0.829 181 D CB -0.187 40.582 40.800 -0.051 0.000 0.961 181 D HN 0.073 nan 8.370 nan 0.000 0.460 182 F N 1.217 121.173 119.950 0.010 0.000 2.171 182 F HA -0.108 4.420 4.527 0.001 0.000 0.300 182 F C 2.720 178.447 175.800 -0.121 0.000 1.090 182 F CA 0.751 58.730 58.000 -0.035 0.000 1.293 182 F CB -0.643 38.371 39.000 0.024 0.000 1.013 182 F HN -0.128 nan 8.300 nan 0.000 0.486 183 S N -0.251 115.514 115.700 0.109 0.000 2.368 183 S HA -0.140 4.331 4.470 0.002 0.000 0.224 183 S C 1.793 176.462 174.600 0.115 0.000 1.029 183 S CA 1.023 59.301 58.200 0.131 0.000 0.988 183 S CB -0.340 62.959 63.200 0.165 0.000 0.838 183 S HN 0.349 nan 8.310 nan 0.000 0.462 184 N N 0.707 119.350 118.700 -0.095 0.000 2.459 184 N HA 0.112 4.852 4.740 0.002 0.000 0.181 184 N C 0.390 175.588 175.510 -0.519 0.000 1.046 184 N CA 0.234 53.043 53.050 -0.401 0.000 0.904 184 N CB -0.339 37.501 38.487 -1.079 0.000 0.964 184 N HN 0.332 nan 8.380 nan 0.000 0.444 185 M N 1.894 121.320 119.600 -0.290 0.000 2.260 185 M HA 0.070 4.551 4.480 0.002 0.000 0.348 185 M C -2.267 173.963 176.300 -0.116 0.000 1.342 185 M CA -1.289 53.991 55.300 -0.034 0.000 1.040 185 M CB 0.550 33.196 32.600 0.077 0.000 1.810 185 M HN -0.140 nan 8.290 nan 0.000 0.453 186 P HA 0.092 nan 4.420 nan 0.000 0.268 186 P C -2.219 174.988 177.300 -0.156 0.000 1.205 186 P CA -0.951 62.026 63.100 -0.206 0.000 0.771 186 P CB 0.015 31.527 31.700 -0.313 0.000 0.858 187 P HA -0.162 nan 4.420 nan 0.000 0.223 187 P C 0.752 177.946 177.300 -0.176 0.000 1.151 187 P CA 1.394 64.408 63.100 -0.143 0.000 0.787 187 P CB -0.157 31.454 31.700 -0.149 0.000 0.788 188 N N -0.055 118.534 118.700 -0.185 0.000 2.494 188 N HA -0.035 4.706 4.740 0.002 0.000 0.182 188 N C 1.304 176.736 175.510 -0.130 0.000 1.076 188 N CA 0.619 53.576 53.050 -0.156 0.000 0.908 188 N CB -0.917 37.492 38.487 -0.130 0.000 0.967 188 N HN 0.087 nan 8.380 nan 0.000 0.449 189 V N 0.234 120.087 119.914 -0.102 0.000 2.627 189 V HA 0.161 4.282 4.120 0.002 0.000 0.239 189 V C 0.831 176.906 176.094 -0.032 0.000 1.077 189 V CA 0.097 62.377 62.300 -0.033 0.000 1.103 189 V CB -0.155 31.700 31.823 0.053 0.000 0.802 189 V HN 0.143 nan 8.190 nan 0.000 0.482 190 L N 2.842 124.045 121.223 -0.033 0.000 2.328 190 L HA 0.377 4.718 4.340 0.002 0.000 0.280 190 L C 0.500 177.324 176.870 -0.078 0.000 1.111 190 L CA 0.354 55.186 54.840 -0.013 0.000 0.909 190 L CB 0.143 42.201 42.059 -0.001 0.000 1.277 190 L HN 0.471 nan 8.230 nan 0.000 0.433 191 T N 1.280 115.776 114.554 -0.097 0.000 2.912 191 T HA 0.490 4.841 4.350 0.002 0.000 0.280 191 T C -1.826 172.885 174.700 0.018 0.000 0.989 191 T CA -1.862 60.160 62.100 -0.130 0.000 0.995 191 T CB 1.212 69.859 68.868 -0.369 0.000 1.077 191 T HN 0.229 nan 8.240 nan 0.000 0.531 192 P HA -0.166 nan 4.420 nan 0.000 0.216 192 P C 1.720 179.085 177.300 0.108 0.000 1.153 192 P CA 1.195 64.366 63.100 0.119 0.000 0.858 192 P CB 0.052 31.797 31.700 0.075 0.000 0.789 193 Q N -0.441 119.398 119.800 0.065 0.000 2.020 193 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 193 Q C 2.005 178.043 176.000 0.064 0.000 0.982 193 Q CA 2.772 58.606 55.803 0.053 0.000 0.838 193 Q CB -0.677 28.092 28.738 0.051 0.000 0.899 193 Q HN 0.282 nan 8.270 nan 0.000 0.423 194 T N -1.289 113.308 114.554 0.071 0.000 2.867 194 T HA -0.133 4.218 4.350 0.002 0.000 0.268 194 T C 1.609 176.419 174.700 0.184 0.000 1.057 194 T CA 0.875 63.035 62.100 0.100 0.000 1.136 194 T CB -0.497 68.416 68.868 0.075 0.000 0.874 194 T HN 0.304 nan 8.240 nan 0.000 0.466 195 F N 3.004 122.953 119.950 -0.001 0.000 2.102 195 F HA 0.228 4.756 4.527 0.001 0.000 0.298 195 F C 2.622 178.378 175.800 -0.073 0.000 1.105 195 F CA 0.366 58.338 58.000 -0.047 0.000 1.239 195 F CB -1.169 37.773 39.000 -0.096 0.000 0.991 195 F HN 0.284 nan 8.300 nan 0.000 0.474 196 A N 0.090 122.840 122.820 -0.117 0.000 1.877 196 A HA -0.210 4.111 4.320 0.002 0.000 0.216 196 A C 2.163 179.696 177.584 -0.085 0.000 1.186 196 A CA 1.844 53.767 52.037 -0.189 0.000 0.620 196 A CB -0.957 17.987 19.000 -0.092 0.000 0.822 196 A HN 0.526 nan 8.150 nan 0.000 0.443 197 E N -0.305 119.894 120.200 -0.000 0.000 2.110 197 E HA -0.199 4.152 4.350 0.002 0.000 0.193 197 E C 1.474 178.114 176.600 0.066 0.000 0.988 197 E CA 1.233 57.656 56.400 0.037 0.000 0.804 197 E CB -0.193 29.539 29.700 0.054 0.000 0.745 197 E HN 0.535 nan 8.360 nan 0.000 0.458 198 D N 0.382 120.846 120.400 0.107 0.000 2.144 198 D HA -0.101 4.540 4.640 0.002 0.000 0.200 198 D C 1.864 178.269 176.300 0.175 0.000 0.978 198 D CA 0.764 54.883 54.000 0.199 0.000 0.833 198 D CB -0.068 40.987 40.800 0.424 0.000 0.961 198 D HN 0.175 nan 8.370 nan 0.000 0.470 199 I N 0.046 120.631 120.570 0.025 0.000 2.252 199 I HA -0.209 3.962 4.170 0.002 0.000 0.245 199 I C 2.318 178.535 176.117 0.167 0.000 1.102 199 I CA 0.473 61.790 61.300 0.029 0.000 1.385 199 I CB -0.120 37.773 38.000 -0.180 0.000 1.064 199 I HN -0.109 nan 8.210 nan 0.000 0.414 200 V N 1.319 121.294 119.914 0.101 0.000 2.255 200 V HA -0.302 3.819 4.120 0.002 0.000 0.247 200 V C 2.174 178.340 176.094 0.120 0.000 1.051 200 V CA 2.085 64.455 62.300 0.116 0.000 1.018 200 V CB -0.828 31.034 31.823 0.064 0.000 0.641 200 V HN 0.463 nan 8.190 nan 0.000 0.445 201 N N -0.593 118.165 118.700 0.096 0.000 2.223 201 N HA -0.181 4.560 4.740 0.002 0.000 0.185 201 N C 1.808 177.350 175.510 0.054 0.000 1.016 201 N CA 1.713 54.806 53.050 0.073 0.000 0.863 201 N CB -0.488 38.040 38.487 0.069 0.000 0.983 201 N HN 0.732 nan 8.380 nan 0.000 0.429 202 H N -0.479 118.559 119.070 -0.053 0.000 2.357 202 H HA 0.023 4.580 4.556 0.001 0.000 0.301 202 H C 0.812 175.986 175.328 -0.256 0.000 1.082 202 H CA 1.499 57.424 56.048 -0.206 0.000 1.342 202 H CB -0.160 29.394 29.762 -0.348 0.000 1.389 202 H HN 0.063 nan 8.280 nan 0.000 0.511 203 F N 0.449 120.412 119.950 0.022 0.000 2.692 203 F HA 0.229 4.757 4.527 0.001 0.000 0.303 203 F C 2.073 177.854 175.800 -0.031 0.000 1.114 203 F CA 0.024 58.004 58.000 -0.035 0.000 1.361 203 F CB -0.050 38.979 39.000 0.048 0.000 1.063 203 F HN 0.108 nan 8.300 nan 0.000 0.550 204 K N 0.569 121.028 120.400 0.098 0.000 2.032 204 K HA -0.157 4.164 4.320 0.002 0.000 0.209 204 K C 0.987 177.617 176.600 0.049 0.000 1.048 204 K CA 1.495 57.824 56.287 0.069 0.000 0.927 204 K CB 0.005 32.527 32.500 0.038 0.000 0.712 204 K HN 0.111 nan 8.250 nan 0.000 0.441 205 N N 0.927 119.640 118.700 0.020 0.000 2.279 205 N HA 0.004 4.745 4.740 0.002 0.000 0.226 205 N C -0.402 175.124 175.510 0.025 0.000 1.126 205 N CA 0.261 53.319 53.050 0.014 0.000 0.846 205 N CB 0.971 39.453 38.487 -0.008 0.000 1.050 205 N HN 0.353 nan 8.380 nan 0.000 0.502 206 T N -3.513 111.079 114.554 0.063 0.000 2.919 206 T HA 0.320 4.671 4.350 0.002 0.000 0.282 206 T C 1.079 175.832 174.700 0.088 0.000 1.020 206 T CA -0.643 61.510 62.100 0.087 0.000 0.994 206 T CB 2.154 71.120 68.868 0.165 0.000 1.180 206 T HN -0.197 nan 8.240 nan 0.000 0.566 207 K N -0.373 120.088 120.400 0.101 0.000 2.439 207 K HA 0.159 4.480 4.320 0.002 0.000 0.197 207 K C 0.105 176.762 176.600 0.096 0.000 1.041 207 K CA 0.149 56.495 56.287 0.100 0.000 0.970 207 K CB -0.151 32.438 32.500 0.148 0.000 0.773 207 K HN 0.451 nan 8.250 nan 0.000 0.479 208 V N 3.515 123.471 119.914 0.070 0.000 2.455 208 V HA 0.079 4.200 4.120 0.002 0.000 0.273 208 V C 0.002 176.054 176.094 -0.070 0.000 1.045 208 V CA -0.343 61.910 62.300 -0.077 0.000 0.976 208 V CB 1.136 32.666 31.823 -0.488 0.000 0.993 208 V HN 0.086 nan 8.190 nan 0.000 0.475 209 K N 4.012 124.373 120.400 -0.065 0.000 2.143 209 K HA 0.631 4.952 4.320 0.002 0.000 0.272 209 K C -0.796 175.775 176.600 -0.048 0.000 1.001 209 K CA -0.472 55.799 56.287 -0.026 0.000 0.915 209 K CB 2.149 34.645 32.500 -0.006 0.000 1.047 209 K HN 0.410 nan 8.250 nan 0.000 0.458 210 V N 1.960 121.876 119.914 0.003 0.000 2.531 210 V HA 0.174 4.295 4.120 0.002 0.000 0.301 210 V C -0.749 175.359 176.094 0.023 0.000 1.034 210 V CA -0.927 61.379 62.300 0.010 0.000 0.865 210 V CB 1.894 33.755 31.823 0.063 0.000 0.995 210 V HN 0.723 nan 8.190 nan 0.000 0.424 211 D N 3.224 123.637 120.400 0.021 0.000 2.375 211 D HA 0.627 5.268 4.640 0.002 0.000 0.247 211 D C -1.074 175.228 176.300 0.002 0.000 1.061 211 D CA -0.235 53.782 54.000 0.030 0.000 0.834 211 D CB 2.092 42.932 40.800 0.067 0.000 1.247 211 D HN 0.300 nan 8.370 nan 0.000 0.489 212 V N 4.275 124.184 119.914 -0.008 0.000 2.417 212 V HA 0.357 4.478 4.120 0.002 0.000 0.291 212 V C -0.063 176.003 176.094 -0.046 0.000 1.024 212 V CA -0.844 61.434 62.300 -0.037 0.000 0.861 212 V CB 1.551 33.357 31.823 -0.029 0.000 0.985 212 V HN 0.491 nan 8.190 nan 0.000 0.436 213 K N 4.058 124.401 120.400 -0.095 0.000 2.292 213 K HA 0.330 4.651 4.320 0.002 0.000 0.270 213 K C -0.199 176.342 176.600 -0.099 0.000 1.062 213 K CA -0.619 55.593 56.287 -0.124 0.000 0.916 213 K CB 0.570 32.913 32.500 -0.261 0.000 1.166 213 K HN 0.904 nan 8.250 nan 0.000 0.458 214 D N 2.097 122.474 120.400 -0.039 0.000 2.398 214 D HA -0.132 4.509 4.640 0.002 0.000 0.247 214 D C 1.027 177.356 176.300 0.048 0.000 1.227 214 D CA -0.144 53.865 54.000 0.016 0.000 0.980 214 D CB 0.282 41.104 40.800 0.038 0.000 1.106 214 D HN 0.425 nan 8.370 nan 0.000 0.493 215 Y N 0.430 120.707 120.300 -0.037 0.000 2.128 215 Y HA -0.219 4.332 4.550 0.001 0.000 0.284 215 Y C 1.764 177.655 175.900 -0.015 0.000 1.154 215 Y CA 2.588 60.670 58.100 -0.029 0.000 1.149 215 Y CB -0.421 38.032 38.460 -0.010 0.000 0.976 215 Y HN 0.493 nan 8.280 nan 0.000 0.505 216 D N -2.548 117.798 120.400 -0.089 0.000 2.269 216 D HA -0.096 4.545 4.640 0.002 0.000 0.208 216 D C 1.744 177.982 176.300 -0.105 0.000 0.963 216 D CA 1.357 55.258 54.000 -0.165 0.000 0.864 216 D CB -0.718 40.045 40.800 -0.062 0.000 0.936 216 D HN 0.346 nan 8.370 nan 0.000 0.505 217 T N 1.770 116.288 114.554 -0.060 0.000 2.809 217 T HA -0.053 4.298 4.350 0.002 0.000 0.260 217 T C 2.108 176.795 174.700 -0.023 0.000 1.039 217 T CA 1.190 63.272 62.100 -0.030 0.000 1.141 217 T CB -0.260 68.595 68.868 -0.022 0.000 0.869 217 T HN 0.241 nan 8.240 nan 0.000 0.437 218 L N 2.025 123.200 121.223 -0.081 0.000 2.201 218 L HA 0.058 4.399 4.340 0.002 0.000 0.212 218 L C 2.451 179.379 176.870 0.098 0.000 1.105 218 L CA 1.044 55.840 54.840 -0.073 0.000 0.775 218 L CB -1.621 40.240 42.059 -0.331 0.000 0.913 218 L HN 0.214 nan 8.230 nan 0.000 0.440 219 V N -1.735 118.137 119.914 -0.070 0.000 2.323 219 V HA -0.108 4.013 4.120 0.002 0.000 0.244 219 V C 2.671 178.762 176.094 -0.004 0.000 1.041 219 V CA 1.534 63.788 62.300 -0.076 0.000 1.025 219 V CB -1.544 30.116 31.823 -0.272 0.000 0.656 219 V HN 0.666 nan 8.190 nan 0.000 0.451 220 S N 0.359 116.049 115.700 -0.016 0.000 2.423 220 S HA -0.146 4.325 4.470 0.002 0.000 0.231 220 S C 1.735 176.366 174.600 0.052 0.000 1.014 220 S CA 1.533 59.739 58.200 0.011 0.000 0.965 220 S CB -0.690 62.510 63.200 0.000 0.000 0.785 220 S HN 0.770 nan 8.310 nan 0.000 0.495 221 E N 0.855 121.122 120.200 0.111 0.000 2.489 221 E HA 0.246 4.597 4.350 0.002 0.000 0.193 221 E C 0.994 177.645 176.600 0.086 0.000 1.057 221 E CA 0.178 56.668 56.400 0.151 0.000 0.866 221 E CB -0.112 29.760 29.700 0.287 0.000 0.916 221 E HN 0.736 nan 8.360 nan 0.000 0.500 222 G N 1.348 110.198 108.800 0.084 0.000 2.142 222 G HA2 -0.258 3.703 3.960 0.002 0.000 0.225 222 G HA3 -0.258 3.703 3.960 0.002 0.000 0.225 222 G C -0.054 174.808 174.900 -0.063 0.000 1.015 222 G CA -0.478 44.621 45.100 -0.002 0.000 0.716 222 G HN 0.221 nan 8.290 nan 0.000 0.508 223 F N 2.124 122.068 119.950 -0.009 0.000 2.651 223 F HA 0.401 4.929 4.527 0.001 0.000 0.369 223 F C 2.009 177.795 175.800 -0.024 0.000 1.187 223 F CA 0.584 58.576 58.000 -0.014 0.000 1.335 223 F CB 0.210 39.191 39.000 -0.032 0.000 1.707 223 F HN 0.154 nan 8.300 nan 0.000 0.637 224 G N 0.755 109.598 108.800 0.071 0.000 2.418 224 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 224 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 224 G C 1.647 176.529 174.900 -0.030 0.000 1.158 224 G CA 0.545 45.673 45.100 0.047 0.000 0.771 224 G HN 0.486 nan 8.290 nan 0.000 0.545 225 L N -0.481 120.739 121.223 -0.005 0.000 2.072 225 L HA 0.056 4.397 4.340 0.002 0.000 0.205 225 L C 2.657 179.493 176.870 -0.057 0.000 1.079 225 L CA 0.354 55.162 54.840 -0.053 0.000 0.752 225 L CB -0.460 41.602 42.059 0.005 0.000 0.906 225 L HN 0.212 nan 8.230 nan 0.000 0.436 226 L N 0.094 121.340 121.223 0.039 0.000 2.083 226 L HA -0.230 4.111 4.340 0.002 0.000 0.209 226 L C 2.581 179.473 176.870 0.037 0.000 1.083 226 L CA 1.709 56.581 54.840 0.053 0.000 0.752 226 L CB -0.734 41.390 42.059 0.109 0.000 0.899 226 L HN 0.297 nan 8.230 nan 0.000 0.433 227 Q N -0.649 119.179 119.800 0.048 0.000 2.050 227 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 227 Q C 2.127 178.103 176.000 -0.041 0.000 0.980 227 Q CA 1.954 57.807 55.803 0.084 0.000 0.840 227 Q CB -0.225 28.549 28.738 0.059 0.000 0.898 227 Q HN 0.620 nan 8.270 nan 0.000 0.424 228 A N 0.156 122.808 122.820 -0.280 0.000 1.908 228 A HA -0.153 4.168 4.320 0.002 0.000 0.218 228 A C 2.212 179.634 177.584 -0.271 0.000 1.181 228 A CA 1.735 53.425 52.037 -0.578 0.000 0.627 228 A CB -0.767 17.357 19.000 -1.460 0.000 0.818 228 A HN 0.325 nan 8.150 nan 0.000 0.445 229 V N -0.660 119.156 119.914 -0.164 0.000 2.379 229 V HA -0.093 4.028 4.120 0.002 0.000 0.245 229 V C 2.542 178.617 176.094 -0.033 0.000 1.044 229 V CA 1.915 64.174 62.300 -0.069 0.000 1.036 229 V CB -0.954 30.846 31.823 -0.038 0.000 0.664 229 V HN 0.624 nan 8.190 nan 0.000 0.453 230 G N 0.256 109.041 108.800 -0.025 0.000 2.986 230 G HA2 -0.050 3.911 3.960 0.002 0.000 0.213 230 G HA3 -0.050 3.911 3.960 0.002 0.000 0.213 230 G C 1.383 176.241 174.900 -0.071 0.000 1.156 230 G CA 0.404 45.485 45.100 -0.031 0.000 0.763 230 G HN 0.640 nan 8.290 nan 0.000 0.547 231 K N 0.133 120.513 120.400 -0.034 0.000 2.283 231 K HA 0.105 4.426 4.320 0.002 0.000 0.202 231 K C 2.116 178.694 176.600 -0.037 0.000 1.048 231 K CA 1.039 57.307 56.287 -0.031 0.000 0.948 231 K CB -0.187 32.362 32.500 0.082 0.000 0.742 231 K HN 0.063 nan 8.250 nan 0.000 0.458 232 G N 0.910 109.700 108.800 -0.017 0.000 2.744 232 G HA2 -0.099 3.861 3.960 0.002 0.000 0.211 232 G HA3 -0.099 3.861 3.960 0.002 0.000 0.211 232 G C 0.245 175.118 174.900 -0.046 0.000 1.143 232 G CA -0.016 45.080 45.100 -0.007 0.000 0.788 232 G HN 0.344 nan 8.290 nan 0.000 0.534 233 S N -0.942 114.714 115.700 -0.073 0.000 2.651 233 S HA 0.362 4.833 4.470 0.002 0.000 0.291 233 S C 1.301 175.797 174.600 -0.173 0.000 1.141 233 S CA -0.567 57.576 58.200 -0.095 0.000 1.027 233 S CB 1.854 65.029 63.200 -0.042 0.000 1.043 233 S HN 0.200 nan 8.310 nan 0.000 0.530 234 K N 1.198 121.438 120.400 -0.267 0.000 2.097 234 K HA -0.035 4.285 4.320 0.002 0.000 0.205 234 K C 0.045 176.395 176.600 -0.416 0.000 1.050 234 K CA 1.015 57.073 56.287 -0.381 0.000 0.938 234 K CB -0.168 32.019 32.500 -0.522 0.000 0.718 234 K HN 0.689 nan 8.250 nan 0.000 0.442 235 H N 2.106 121.121 119.070 -0.091 0.000 2.872 235 H HA 0.130 4.687 4.556 0.002 0.000 0.273 235 H C -0.288 174.959 175.328 -0.136 0.000 1.205 235 H CA -0.326 55.669 56.048 -0.089 0.000 1.342 235 H CB 0.469 30.200 29.762 -0.052 0.000 1.469 235 H HN -0.025 nan 8.280 nan 0.000 0.487 236 K N 3.886 124.200 120.400 -0.144 0.000 2.276 236 K HA 0.148 4.469 4.320 0.002 0.000 0.259 236 K C -2.098 174.413 176.600 -0.149 0.000 1.001 236 K CA -1.713 54.367 56.287 -0.347 0.000 0.927 236 K CB 0.316 32.354 32.500 -0.771 0.000 0.969 236 K HN 0.408 nan 8.250 nan 0.000 0.490 237 P HA 0.115 nan 4.420 nan 0.000 0.271 237 P C -0.354 176.966 177.300 0.034 0.000 1.233 237 P CA -0.027 63.077 63.100 0.007 0.000 0.789 237 P CB 0.680 32.407 31.700 0.046 0.000 0.951 238 R N 0.382 120.884 120.500 0.004 0.000 2.771 238 R HA 0.584 4.925 4.340 0.002 0.000 0.274 238 R C -0.961 175.277 176.300 -0.103 0.000 0.987 238 R CA -1.099 54.978 56.100 -0.039 0.000 0.908 238 R CB 1.532 31.820 30.300 -0.020 0.000 1.213 238 R HN 0.425 nan 8.270 nan 0.000 0.468 239 L N 1.570 122.676 121.223 -0.194 0.000 2.325 239 L HA 0.475 4.816 4.340 0.002 0.000 0.281 239 L C -1.120 175.644 176.870 -0.178 0.000 1.004 239 L CA -0.614 54.077 54.840 -0.249 0.000 0.823 239 L CB 1.901 43.639 42.059 -0.534 0.000 1.236 239 L HN 0.305 nan 8.230 nan 0.000 0.415 240 V N 3.655 123.497 119.914 -0.120 0.000 2.370 240 V HA 0.506 4.626 4.120 0.002 0.000 0.283 240 V C -0.016 176.055 176.094 -0.038 0.000 1.023 240 V CA -0.465 61.777 62.300 -0.097 0.000 0.857 240 V CB 1.541 33.268 31.823 -0.160 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.612 121.167 114.554 0.001 0.000 2.771 241 T HA 0.680 5.031 4.350 0.002 0.000 0.281 241 T C -0.274 174.417 174.700 -0.015 0.000 0.982 241 T CA -0.107 62.023 62.100 0.051 0.000 0.978 241 T CB 0.866 69.843 68.868 0.181 0.000 0.930 241 T HN 0.408 nan 8.240 nan 0.000 0.447 242 I N 3.736 124.268 120.570 -0.062 0.000 2.410 242 I HA 0.355 4.526 4.170 0.002 0.000 0.286 242 I C 0.377 176.416 176.117 -0.130 0.000 1.009 242 I CA -0.758 60.469 61.300 -0.121 0.000 1.111 242 I CB 1.739 39.640 38.000 -0.165 0.000 1.262 242 I HN 0.633 nan 8.210 nan 0.000 0.443 243 T N 2.426 116.912 114.554 -0.113 0.000 2.797 243 T HA 0.539 4.890 4.350 0.002 0.000 0.279 243 T C -0.995 173.692 174.700 -0.022 0.000 0.991 243 T CA -0.763 61.287 62.100 -0.082 0.000 0.979 243 T CB 1.616 70.444 68.868 -0.066 0.000 0.943 243 T HN 0.414 nan 8.240 nan 0.000 0.444 244 Y N 2.763 122.982 120.300 -0.135 0.000 2.329 244 Y HA 0.458 5.009 4.550 0.001 0.000 0.328 244 Y C -1.117 174.740 175.900 -0.071 0.000 0.992 244 Y CA -1.295 56.737 58.100 -0.112 0.000 1.151 244 Y CB 1.456 39.842 38.460 -0.124 0.000 1.150 244 Y HN 0.700 nan 8.280 nan 0.000 0.450 245 N N 4.641 123.008 118.700 -0.555 0.000 2.801 245 N HA 0.190 4.931 4.740 0.002 0.000 0.235 245 N C 0.684 175.767 175.510 -0.711 0.000 1.069 245 N CA 0.327 53.078 53.050 -0.499 0.000 0.946 245 N CB 1.646 39.987 38.487 -0.242 0.000 1.212 245 N HN 1.078 nan 8.380 nan 0.000 0.509 246 G N 0.911 109.158 108.800 -0.921 0.000 2.623 246 G HA2 -0.169 3.792 3.960 0.002 0.000 0.214 246 G HA3 -0.169 3.792 3.960 0.002 0.000 0.214 246 G C 1.205 175.960 174.900 -0.242 0.000 1.138 246 G CA 0.364 45.076 45.100 -0.646 0.000 0.794 246 G HN 0.453 nan 8.290 nan 0.000 0.535 247 K N -1.279 119.002 120.400 -0.200 0.000 2.425 247 K HA 0.239 4.560 4.320 0.002 0.000 0.201 247 K C 0.615 177.153 176.600 -0.104 0.000 1.128 247 K CA 0.469 56.687 56.287 -0.114 0.000 1.000 247 K CB 0.610 33.061 32.500 -0.082 0.000 0.961 247 K HN -0.049 nan 8.250 nan 0.000 0.555 248 D N 0.542 120.864 120.400 -0.130 0.000 2.495 248 D HA -0.155 4.486 4.640 0.002 0.000 0.175 248 D C -0.507 175.750 176.300 -0.072 0.000 1.040 248 D CA 1.247 55.185 54.000 -0.103 0.000 1.049 248 D CB -0.809 39.940 40.800 -0.084 0.000 1.105 248 D HN 0.345 nan 8.370 nan 0.000 0.457 249 K N 1.250 121.612 120.400 -0.064 0.000 2.440 249 K HA 0.043 4.364 4.320 0.002 0.000 0.270 249 K C 0.634 177.209 176.600 -0.042 0.000 0.980 249 K CA 0.554 56.813 56.287 -0.047 0.000 0.953 249 K CB 0.230 32.705 32.500 -0.042 0.000 0.925 249 K HN 0.139 nan 8.250 nan 0.000 0.497 250 D N 1.108 121.489 120.400 -0.031 0.000 2.488 250 D HA -0.074 4.567 4.640 0.002 0.000 0.260 250 D C 0.064 176.352 176.300 -0.020 0.000 1.273 250 D CA 0.175 54.160 54.000 -0.024 0.000 0.912 250 D CB -0.437 40.351 40.800 -0.020 0.000 0.982 250 D HN 0.427 nan 8.370 nan 0.000 0.492 251 E N 0.407 120.592 120.200 -0.025 0.000 2.283 251 E HA 0.401 4.752 4.350 0.002 0.000 0.278 251 E C -0.204 176.390 176.600 -0.010 0.000 1.027 251 E CA -0.849 55.540 56.400 -0.019 0.000 0.843 251 E CB 0.748 30.433 29.700 -0.025 0.000 1.062 251 E HN 0.216 nan 8.360 nan 0.000 0.401 252 A N 6.336 129.155 122.820 -0.001 0.000 2.592 252 A HA 0.061 4.381 4.320 0.002 0.000 0.250 252 A C -2.043 175.551 177.584 0.016 0.000 1.017 252 A CA -0.607 51.437 52.037 0.011 0.000 0.794 252 A CB -0.614 18.394 19.000 0.013 0.000 0.917 252 A HN 0.548 nan 8.150 nan 0.000 0.515 253 P HA 0.403 nan 4.420 nan 0.000 0.276 253 P C -0.498 176.829 177.300 0.044 0.000 1.261 253 P CA -0.399 62.710 63.100 0.016 0.000 0.800 253 P CB 0.692 32.384 31.700 -0.013 0.000 1.066 254 I N 0.453 121.067 120.570 0.072 0.000 2.315 254 I HA 0.328 4.499 4.170 0.002 0.000 0.291 254 I C 0.643 176.809 176.117 0.082 0.000 1.006 254 I CA -0.711 60.665 61.300 0.126 0.000 1.265 254 I CB 1.077 39.220 38.000 0.238 0.000 1.387 254 I HN 0.302 nan 8.210 nan 0.000 0.475 255 A N 8.293 131.146 122.820 0.055 0.000 2.309 255 A HA 0.677 4.998 4.320 0.002 0.000 0.290 255 A C -0.486 177.146 177.584 0.080 0.000 1.206 255 A CA -0.324 51.726 52.037 0.021 0.000 0.850 255 A CB 0.131 19.119 19.000 -0.019 0.000 1.118 255 A HN 0.712 nan 8.150 nan 0.000 0.523 256 L N 4.079 125.369 121.223 0.112 0.000 2.316 256 L HA 0.422 4.763 4.340 0.002 0.000 0.280 256 L C -0.803 176.194 176.870 0.212 0.000 1.006 256 L CA -0.708 54.269 54.840 0.228 0.000 0.836 256 L CB 1.568 43.771 42.059 0.239 0.000 1.221 256 L HN 0.404 nan 8.230 nan 0.000 0.418 257 V N 1.966 122.031 119.914 0.251 0.000 2.427 257 V HA 0.737 4.858 4.120 0.002 0.000 0.286 257 V C 0.528 176.812 176.094 0.316 0.000 1.034 257 V CA -0.435 62.002 62.300 0.228 0.000 0.893 257 V CB 1.652 33.581 31.823 0.176 0.000 0.982 257 V HN 0.833 nan 8.190 nan 0.000 0.452 258 G N 2.845 111.797 108.800 0.253 0.000 2.566 258 G HA2 0.508 4.469 3.960 0.002 0.000 0.311 258 G HA3 0.508 4.469 3.960 0.002 0.000 0.311 258 G C -0.894 174.131 174.900 0.209 0.000 1.322 258 G CA -0.745 44.512 45.100 0.261 0.000 0.969 258 G HN 0.642 nan 8.290 nan 0.000 0.490 259 K N 1.472 121.998 120.400 0.210 0.000 2.338 259 K HA 0.361 4.682 4.320 0.002 0.000 0.290 259 K C 0.671 177.355 176.600 0.139 0.000 1.069 259 K CA -0.269 56.115 56.287 0.163 0.000 0.941 259 K CB 0.475 33.070 32.500 0.158 0.000 1.023 259 K HN 0.461 nan 8.250 nan 0.000 0.477 260 G N 6.238 115.117 108.800 0.132 0.000 4.486 260 G HA2 0.196 4.157 3.960 0.002 0.000 0.306 260 G HA3 0.196 4.157 3.960 0.002 0.000 0.306 260 G C -0.031 174.908 174.900 0.065 0.000 1.331 260 G CA -0.474 44.705 45.100 0.132 0.000 1.113 260 G HN 0.548 nan 8.290 nan 0.000 0.594 261 I N 3.113 123.704 120.570 0.034 0.000 2.389 261 I HA 0.031 4.202 4.170 0.002 0.000 0.295 261 I C 1.992 178.092 176.117 -0.028 0.000 1.117 261 I CA 0.209 61.514 61.300 0.008 0.000 1.317 261 I CB -0.045 37.955 38.000 -0.001 0.000 1.431 261 I HN 0.276 nan 8.210 nan 0.000 0.521 262 T N 3.497 118.036 114.554 -0.024 0.000 2.867 262 T HA -0.161 4.190 4.350 0.002 0.000 0.268 262 T C 0.367 175.093 174.700 0.043 0.000 1.057 262 T CA 1.078 63.146 62.100 -0.054 0.000 1.136 262 T CB -0.065 68.769 68.868 -0.056 0.000 0.874 262 T HN 0.439 nan 8.240 nan 0.000 0.466 263 Y N 0.329 120.581 120.300 -0.079 0.000 2.482 263 Y HA 0.478 5.028 4.550 0.002 0.000 0.334 263 Y C -2.145 173.723 175.900 -0.053 0.000 1.091 263 Y CA -1.827 56.226 58.100 -0.078 0.000 1.027 263 Y CB 2.059 40.470 38.460 -0.081 0.000 1.306 263 Y HN -0.008 nan 8.280 nan 0.000 0.446 264 D N 2.302 122.361 120.400 -0.569 0.000 2.462 264 D HA 0.242 4.883 4.640 0.002 0.000 0.245 264 D C 0.232 176.289 176.300 -0.404 0.000 1.122 264 D CA 0.026 53.826 54.000 -0.333 0.000 0.864 264 D CB 1.404 42.063 40.800 -0.236 0.000 1.098 264 D HN 0.494 nan 8.370 nan 0.000 0.541 265 S N 2.112 117.744 115.700 -0.113 0.000 2.501 265 S HA 0.277 4.748 4.470 0.002 0.000 0.220 265 S C 1.669 176.237 174.600 -0.054 0.000 0.997 265 S CA 0.583 58.771 58.200 -0.019 0.000 0.919 265 S CB 0.267 63.525 63.200 0.097 0.000 0.778 265 S HN 0.799 nan 8.310 nan 0.000 0.523 266 G N 0.488 109.250 108.800 -0.064 0.000 2.213 266 G HA2 0.184 4.145 3.960 0.002 0.000 0.226 266 G HA3 0.184 4.145 3.960 0.002 0.000 0.226 266 G C 1.168 176.048 174.900 -0.032 0.000 0.992 266 G CA 0.247 45.316 45.100 -0.053 0.000 0.632 266 G HN 1.763 nan 8.290 nan 0.000 0.511 267 G N -0.641 108.137 108.800 -0.037 0.000 2.552 267 G HA2 -0.200 3.761 3.960 0.002 0.000 0.265 267 G HA3 -0.200 3.761 3.960 0.002 0.000 0.265 267 G C 0.538 175.398 174.900 -0.067 0.000 1.234 267 G CA 0.641 45.719 45.100 -0.037 0.000 0.944 267 G HN 1.035 nan 8.290 nan 0.000 0.568 268 Y N 1.319 121.619 120.300 0.001 0.000 2.403 268 Y HA 0.119 4.670 4.550 0.001 0.000 0.291 268 Y C 2.703 178.594 175.900 -0.015 0.000 1.143 268 Y CA 1.726 59.825 58.100 -0.002 0.000 1.257 268 Y CB 0.075 38.538 38.460 0.006 0.000 0.984 268 Y HN 0.274 nan 8.280 nan 0.000 0.550 269 S N 1.160 116.920 115.700 0.099 0.000 4.183 269 S HA 0.134 4.605 4.470 0.002 0.000 0.195 269 S C 0.202 174.796 174.600 -0.009 0.000 1.421 269 S CA -0.355 57.858 58.200 0.022 0.000 0.920 269 S CB -1.118 62.064 63.200 -0.030 0.000 1.525 269 S HN 0.232 nan 8.310 nan 0.000 0.447 270 I N 2.181 122.747 120.570 -0.006 0.000 2.752 270 I HA 0.035 4.206 4.170 0.002 0.000 0.287 270 I C 0.428 176.530 176.117 -0.025 0.000 1.188 270 I CA -0.105 61.179 61.300 -0.027 0.000 1.427 270 I CB 0.502 38.482 38.000 -0.033 0.000 1.365 270 I HN 0.278 nan 8.210 nan 0.000 0.585 271 K N 4.506 124.888 120.400 -0.030 0.000 2.168 271 K HA 0.212 4.533 4.320 0.002 0.000 0.258 271 K C 0.235 176.825 176.600 -0.017 0.000 1.010 271 K CA -0.344 55.926 56.287 -0.029 0.000 0.929 271 K CB 0.657 33.132 32.500 -0.042 0.000 0.998 271 K HN 0.716 nan 8.250 nan 0.000 0.479 272 T N -1.355 113.191 114.554 -0.013 0.000 2.726 272 T HA 0.100 4.451 4.350 0.002 0.000 0.294 272 T C 1.101 175.799 174.700 -0.004 0.000 1.013 272 T CA -0.418 61.678 62.100 -0.007 0.000 0.996 272 T CB 0.669 69.534 68.868 -0.005 0.000 1.016 272 T HN 0.451 nan 8.240 nan 0.000 0.529 273 K N 0.574 120.974 120.400 -0.001 0.000 2.001 273 K HA -0.148 4.173 4.320 0.002 0.000 0.214 273 K C 2.234 178.836 176.600 0.004 0.000 1.050 273 K CA 1.851 58.140 56.287 0.003 0.000 0.934 273 K CB -0.320 32.182 32.500 0.003 0.000 0.718 273 K HN 0.510 nan 8.250 nan 0.000 0.443 274 N N 0.134 118.836 118.700 0.003 0.000 2.381 274 N HA -0.087 4.654 4.740 0.002 0.000 0.182 274 N C 1.744 177.255 175.510 0.000 0.000 1.025 274 N CA 1.112 54.164 53.050 0.004 0.000 0.888 274 N CB -0.420 38.070 38.487 0.005 0.000 0.965 274 N HN 0.332 nan 8.380 nan 0.000 0.438 275 G N 0.501 109.297 108.800 -0.006 0.000 2.422 275 G HA2 -0.150 3.811 3.960 0.002 0.000 0.218 275 G HA3 -0.150 3.811 3.960 0.002 0.000 0.218 275 G C 1.483 176.362 174.900 -0.035 0.000 1.140 275 G CA 0.219 45.309 45.100 -0.018 0.000 0.775 275 G HN 0.220 nan 8.290 nan 0.000 0.545 276 M N 0.761 120.346 119.600 -0.025 0.000 2.447 276 M HA 0.229 4.710 4.480 0.002 0.000 0.264 276 M C 1.648 177.937 176.300 -0.019 0.000 1.095 276 M CA -0.036 55.243 55.300 -0.035 0.000 1.125 276 M CB -0.005 32.616 32.600 0.035 0.000 1.389 276 M HN 0.215 nan 8.290 nan 0.000 0.459 277 A N 1.463 124.283 122.820 0.000 0.000 2.565 277 A HA 0.138 4.459 4.320 0.002 0.000 0.237 277 A C 1.235 178.814 177.584 -0.008 0.000 1.053 277 A CA 0.938 52.979 52.037 0.007 0.000 0.755 277 A CB -0.455 18.554 19.000 0.016 0.000 0.980 277 A HN 0.775 nan 8.150 nan 0.000 0.506 278 T N -0.032 114.503 114.554 -0.032 0.000 4.210 278 T HA -0.189 4.162 4.350 0.002 0.000 0.329 278 T C 0.532 175.154 174.700 -0.129 0.000 0.793 278 T CA 1.563 63.620 62.100 -0.073 0.000 1.935 278 T CB -2.098 66.894 68.868 0.207 0.000 1.918 278 T HN 0.720 nan 8.240 nan 0.000 0.875 279 M N 0.539 120.019 119.600 -0.200 0.000 2.561 279 M HA 0.161 4.642 4.480 0.002 0.000 0.238 279 M C 2.099 178.183 176.300 -0.361 0.000 1.131 279 M CA 1.225 56.322 55.300 -0.338 0.000 1.046 279 M CB -0.412 31.817 32.600 -0.617 0.000 1.532 279 M HN 0.835 nan 8.290 nan 0.000 0.497 280 K N -0.890 119.336 120.400 -0.289 0.000 2.365 280 K HA -0.062 4.259 4.320 0.002 0.000 0.199 280 K C 0.795 177.237 176.600 -0.263 0.000 1.045 280 K CA 1.047 57.186 56.287 -0.246 0.000 0.962 280 K CB -0.331 31.962 32.500 -0.344 0.000 0.759 280 K HN 0.076 nan 8.250 nan 0.000 0.469 281 F N 1.784 121.688 119.950 -0.076 0.000 2.731 281 F HA 0.113 4.641 4.527 0.002 0.000 0.304 281 F C 0.891 176.649 175.800 -0.071 0.000 1.133 281 F CA -0.334 57.621 58.000 -0.075 0.000 1.380 281 F CB -0.195 38.768 39.000 -0.062 0.000 1.079 281 F HN 0.067 nan 8.300 nan 0.000 0.550 282 D N 0.281 120.703 120.400 0.036 0.000 2.349 282 D HA -0.043 4.598 4.640 0.002 0.000 0.224 282 D C 1.542 177.850 176.300 0.015 0.000 1.029 282 D CA 0.653 54.657 54.000 0.006 0.000 0.879 282 D CB 0.041 40.798 40.800 -0.071 0.000 0.906 282 D HN 0.216 nan 8.370 nan 0.000 0.528 283 M N -2.700 116.901 119.600 0.001 0.000 2.412 283 M HA 0.318 4.799 4.480 0.002 0.000 0.315 283 M C 1.300 177.606 176.300 0.010 0.000 1.092 283 M CA -0.341 54.943 55.300 -0.026 0.000 0.974 283 M CB -0.598 31.898 32.600 -0.175 0.000 1.437 283 M HN -0.189 nan 8.290 nan 0.000 0.524 284 C N 1.546 120.883 119.300 0.061 0.000 2.403 284 C HA -0.064 4.397 4.460 0.002 0.000 0.277 284 C C 2.858 177.898 174.990 0.084 0.000 1.248 284 C CA 1.800 60.860 59.018 0.069 0.000 1.762 284 C CB -1.553 26.224 27.740 0.060 0.000 2.014 284 C HN 0.847 nan 8.230 nan 0.000 0.486 285 G N 0.275 109.148 108.800 0.123 0.000 2.446 285 G HA2 -0.118 3.843 3.960 0.002 0.000 0.217 285 G HA3 -0.118 3.843 3.960 0.002 0.000 0.217 285 G C 1.882 176.877 174.900 0.159 0.000 1.168 285 G CA 1.174 46.385 45.100 0.184 0.000 0.771 285 G HN 0.634 nan 8.290 nan 0.000 0.551 286 A N 1.094 124.011 122.820 0.161 0.000 1.898 286 A HA 0.296 4.617 4.320 0.002 0.000 0.216 286 A C 2.838 180.531 177.584 0.182 0.000 1.181 286 A CA 2.258 54.411 52.037 0.192 0.000 0.620 286 A CB -0.828 18.349 19.000 0.296 0.000 0.819 286 A HN 0.836 nan 8.150 nan 0.000 0.442 287 A N 0.409 123.327 122.820 0.164 0.000 1.908 287 A HA -0.215 4.106 4.320 0.002 0.000 0.218 287 A C 1.866 179.509 177.584 0.099 0.000 1.181 287 A CA 1.976 54.115 52.037 0.171 0.000 0.627 287 A CB -0.658 18.434 19.000 0.153 0.000 0.818 287 A HN 0.540 nan 8.150 nan 0.000 0.445 288 N N -0.062 118.650 118.700 0.019 0.000 2.244 288 N HA -0.075 4.666 4.740 0.002 0.000 0.183 288 N C 1.546 176.950 175.510 -0.178 0.000 1.016 288 N CA 1.297 54.293 53.050 -0.091 0.000 0.866 288 N CB -0.507 37.892 38.487 -0.146 0.000 0.980 288 N HN 0.262 nan 8.380 nan 0.000 0.430 289 V N 0.421 120.249 119.914 -0.143 0.000 2.295 289 V HA -0.158 3.963 4.120 0.002 0.000 0.246 289 V C 2.311 178.386 176.094 -0.030 0.000 1.049 289 V CA 1.105 63.330 62.300 -0.125 0.000 1.024 289 V CB -0.478 31.346 31.823 0.001 0.000 0.648 289 V HN 0.070 nan 8.190 nan 0.000 0.447 290 V N 0.977 120.912 119.914 0.035 0.000 2.332 290 V HA -0.222 3.899 4.120 0.002 0.000 0.248 290 V C 2.628 178.805 176.094 0.138 0.000 1.055 290 V CA 2.256 64.629 62.300 0.122 0.000 1.038 290 V CB -1.470 30.421 31.823 0.113 0.000 0.651 290 V HN 0.619 nan 8.190 nan 0.000 0.450 291 G N -0.183 108.656 108.800 0.065 0.000 2.418 291 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 291 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 291 G C 1.582 176.479 174.900 -0.004 0.000 1.158 291 G CA 1.063 46.180 45.100 0.028 0.000 0.771 291 G HN 0.493 nan 8.290 nan 0.000 0.545 292 I N 0.520 121.055 120.570 -0.059 0.000 2.179 292 I HA -0.150 4.021 4.170 0.002 0.000 0.242 292 I C 2.642 178.731 176.117 -0.047 0.000 1.088 292 I CA 0.913 62.168 61.300 -0.075 0.000 1.357 292 I CB -0.177 37.740 38.000 -0.138 0.000 1.051 292 I HN 0.145 nan 8.210 nan 0.000 0.409 293 I N 0.388 120.940 120.570 -0.030 0.000 2.315 293 I HA -0.261 3.910 4.170 0.002 0.000 0.248 293 I C 2.577 178.661 176.117 -0.056 0.000 1.117 293 I CA 1.191 62.441 61.300 -0.083 0.000 1.404 293 I CB -0.313 37.626 38.000 -0.102 0.000 1.071 293 I HN 0.227 nan 8.210 nan 0.000 0.419 294 E N 1.678 121.966 120.200 0.147 0.000 2.085 294 E HA -0.230 4.121 4.350 0.002 0.000 0.194 294 E C 2.110 178.743 176.600 0.055 0.000 0.994 294 E CA 1.855 58.393 56.400 0.231 0.000 0.801 294 E CB -0.153 29.692 29.700 0.241 0.000 0.743 294 E HN 0.421 nan 8.360 nan 0.000 0.453 295 A N 0.748 123.568 122.820 -0.000 0.000 1.898 295 A HA 0.048 4.368 4.320 0.002 0.000 0.216 295 A C 2.468 180.004 177.584 -0.081 0.000 1.181 295 A CA 1.920 53.938 52.037 -0.031 0.000 0.620 295 A CB -1.052 17.930 19.000 -0.029 0.000 0.819 295 A HN 0.408 nan 8.150 nan 0.000 0.442 296 A N 0.384 123.121 122.820 -0.138 0.000 1.933 296 A HA -0.109 4.212 4.320 0.002 0.000 0.218 296 A C 2.522 179.875 177.584 -0.385 0.000 1.175 296 A CA 2.445 54.355 52.037 -0.211 0.000 0.628 296 A CB -0.906 17.961 19.000 -0.221 0.000 0.814 296 A HN 0.955 nan 8.150 nan 0.000 0.444 297 S N -0.437 114.934 115.700 -0.547 0.000 2.371 297 S HA -0.099 4.371 4.470 0.002 0.000 0.224 297 S C 1.988 176.510 174.600 -0.130 0.000 1.029 297 S CA 1.010 58.889 58.200 -0.535 0.000 0.978 297 S CB -0.400 62.541 63.200 -0.430 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.635 121.089 120.500 -0.076 0.000 2.148 298 R HA 0.256 4.597 4.340 0.002 0.000 0.223 298 R C 1.893 178.177 176.300 -0.026 0.000 1.088 298 R CA 0.987 57.071 56.100 -0.026 0.000 0.985 298 R CB -0.398 29.896 30.300 -0.011 0.000 0.880 298 R HN 0.425 nan 8.270 nan 0.000 0.451 299 L N 0.430 121.631 121.223 -0.037 0.000 2.558 299 L HA 0.027 4.368 4.340 0.002 0.000 0.225 299 L C 0.209 177.080 176.870 0.002 0.000 1.128 299 L CA 0.245 55.072 54.840 -0.023 0.000 0.868 299 L CB -0.123 41.921 42.059 -0.026 0.000 1.006 299 L HN 0.228 nan 8.230 nan 0.000 0.454 300 Q N 0.820 120.638 119.800 0.029 0.000 2.451 300 Q HA -0.185 4.156 4.340 0.002 0.000 0.305 300 Q C -0.462 175.610 176.000 0.121 0.000 1.345 300 Q CA 0.248 56.117 55.803 0.109 0.000 0.854 300 Q CB -1.607 27.171 28.738 0.065 0.000 1.162 300 Q HN 0.461 nan 8.270 nan 0.000 0.440 301 L N 1.594 122.904 121.223 0.144 0.000 2.416 301 L HA 0.183 4.524 4.340 0.002 0.000 0.272 301 L C -1.265 175.687 176.870 0.135 0.000 1.161 301 L CA -1.639 53.267 54.840 0.109 0.000 0.845 301 L CB 0.079 42.186 42.059 0.080 0.000 1.119 301 L HN 0.020 nan 8.230 nan 0.000 0.464 302 P HA 0.073 nan 4.420 nan 0.000 0.226 302 P C -0.796 176.493 177.300 -0.018 0.000 1.783 302 P CA 0.107 63.204 63.100 -0.005 0.000 0.980 302 P CB -0.247 31.438 31.700 -0.025 0.000 1.967 303 V N -1.353 118.572 119.914 0.019 0.000 2.925 303 V HA 0.598 4.719 4.120 0.002 0.000 0.311 303 V C -0.609 175.472 176.094 -0.022 0.000 1.104 303 V CA -1.179 61.130 62.300 0.014 0.000 0.954 303 V CB 2.439 34.296 31.823 0.057 0.000 1.022 303 V HN -0.078 nan 8.190 nan 0.000 0.427 304 N N 2.828 121.508 118.700 -0.033 0.000 2.426 304 N HA 0.728 5.469 4.740 0.002 0.000 0.275 304 N C -0.918 174.612 175.510 0.033 0.000 1.019 304 N CA -0.157 52.860 53.050 -0.055 0.000 0.941 304 N CB 1.530 39.978 38.487 -0.065 0.000 1.123 304 N HN 0.792 nan 8.380 nan 0.000 0.486 305 I N 1.014 121.625 120.570 0.070 0.000 2.498 305 I HA 0.332 4.503 4.170 0.002 0.000 0.290 305 I C -0.579 175.533 176.117 -0.009 0.000 1.032 305 I CA -1.098 60.250 61.300 0.081 0.000 1.073 305 I CB 2.415 40.508 38.000 0.155 0.000 1.251 305 I HN 0.026 nan 8.210 nan 0.000 0.426 306 V N 5.524 125.394 119.914 -0.074 0.000 2.409 306 V HA 0.791 4.912 4.120 0.002 0.000 0.291 306 V C -0.002 176.020 176.094 -0.121 0.000 1.020 306 V CA -0.075 62.107 62.300 -0.197 0.000 0.848 306 V CB 1.515 33.050 31.823 -0.479 0.000 0.990 306 V HN 0.836 nan 8.190 nan 0.000 0.430 307 G N 5.523 114.266 108.800 -0.095 0.000 2.368 307 G HA2 0.600 4.561 3.960 0.002 0.000 0.320 307 G HA3 0.600 4.561 3.960 0.002 0.000 0.320 307 G C -1.224 173.675 174.900 -0.001 0.000 1.158 307 G CA -0.425 44.660 45.100 -0.024 0.000 0.912 307 G HN 0.811 nan 8.290 nan 0.000 0.456 308 V N 3.560 123.513 119.914 0.065 0.000 2.444 308 V HA 0.460 4.581 4.120 0.002 0.000 0.294 308 V C -0.173 175.988 176.094 0.111 0.000 1.022 308 V CA -0.609 61.765 62.300 0.123 0.000 0.850 308 V CB 1.349 33.315 31.823 0.237 0.000 0.992 308 V HN 0.609 nan 8.190 nan 0.000 0.426 309 L N 4.266 125.528 121.223 0.064 0.000 2.325 309 L HA 0.794 5.135 4.340 0.002 0.000 0.281 309 L C 0.289 177.186 176.870 0.046 0.000 1.004 309 L CA -0.690 54.187 54.840 0.063 0.000 0.823 309 L CB 1.835 43.899 42.059 0.008 0.000 1.236 309 L HN 0.690 nan 8.230 nan 0.000 0.415 310 A N 3.051 125.921 122.820 0.083 0.000 2.366 310 A HA 0.557 4.878 4.320 0.002 0.000 0.322 310 A C -0.335 177.295 177.584 0.076 0.000 1.397 310 A CA -0.340 51.734 52.037 0.060 0.000 0.984 310 A CB 0.024 19.076 19.000 0.087 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.497 121.834 119.300 0.061 0.000 2.303 311 C HA 0.918 5.379 4.460 0.002 0.000 0.326 311 C C 0.708 175.733 174.990 0.060 0.000 1.285 311 C CA 0.035 59.112 59.018 0.099 0.000 1.675 311 C CB 0.016 27.852 27.740 0.160 0.000 2.289 311 C HN 1.102 nan 8.230 nan 0.000 0.512 312 A N 2.506 125.358 122.820 0.054 0.000 2.599 312 A HA 0.801 5.122 4.320 0.002 0.000 0.290 312 A C -1.530 176.075 177.584 0.035 0.000 1.101 312 A CA -0.467 51.590 52.037 0.033 0.000 0.674 312 A CB 1.135 20.148 19.000 0.021 0.000 1.277 312 A HN 0.784 nan 8.150 nan 0.000 0.419 313 E N 0.831 121.051 120.200 0.033 0.000 2.185 313 E HA 0.296 4.647 4.350 0.002 0.000 0.261 313 E C -1.199 175.426 176.600 0.043 0.000 0.879 313 E CA -0.638 55.797 56.400 0.058 0.000 0.756 313 E CB 0.913 30.664 29.700 0.085 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.725 124.451 118.700 0.043 0.000 2.448 314 N HA 0.130 4.871 4.740 0.002 0.000 0.250 314 N C -1.008 174.522 175.510 0.034 0.000 1.136 314 N CA 0.282 53.345 53.050 0.021 0.000 0.953 314 N CB 0.224 38.707 38.487 -0.006 0.000 1.251 314 N HN 0.500 nan 8.380 nan 0.000 0.502 315 M N 2.229 121.836 119.600 0.012 0.000 2.727 315 M HA 0.484 4.965 4.480 0.002 0.000 0.300 315 M C -0.256 176.003 176.300 -0.068 0.000 1.246 315 M CA -0.771 54.522 55.300 -0.012 0.000 0.835 315 M CB 1.668 34.261 32.600 -0.012 0.000 1.755 315 M HN 0.145 nan 8.290 nan 0.000 0.473 316 I N 2.505 122.994 120.570 -0.134 0.000 2.336 316 I HA 0.356 4.527 4.170 0.002 0.000 0.292 316 I C -0.095 175.931 176.117 -0.152 0.000 0.991 316 I CA -0.351 60.788 61.300 -0.269 0.000 1.227 316 I CB 1.114 38.837 38.000 -0.461 0.000 1.366 316 I HN 0.711 nan 8.210 nan 0.000 0.466 317 N N 4.588 123.251 118.700 -0.062 0.000 3.364 317 N HA 0.070 4.811 4.740 0.002 0.000 0.294 317 N C 0.228 175.813 175.510 0.125 0.000 1.562 317 N CA -0.755 52.303 53.050 0.014 0.000 0.862 317 N CB 0.461 38.947 38.487 -0.001 0.000 1.691 317 N HN 0.587 nan 8.380 nan 0.000 0.572 318 E N -1.032 119.224 120.200 0.093 0.000 2.267 318 E HA -0.017 4.334 4.350 0.002 0.000 0.197 318 E C 0.660 177.329 176.600 0.115 0.000 0.998 318 E CA 1.521 57.984 56.400 0.105 0.000 0.830 318 E CB -0.109 29.627 29.700 0.061 0.000 0.751 318 E HN 0.563 nan 8.360 nan 0.000 0.491 319 A N 1.180 124.072 122.820 0.120 0.000 2.630 319 A HA 0.227 4.548 4.320 0.002 0.000 0.287 319 A C 0.465 178.137 177.584 0.146 0.000 1.040 319 A CA -0.112 51.994 52.037 0.116 0.000 0.971 319 A CB 0.349 19.402 19.000 0.089 0.000 1.241 319 A HN 0.244 nan 8.150 nan 0.000 0.558 320 S N 0.475 116.293 115.700 0.197 0.000 2.608 320 S HA 0.517 4.988 4.470 0.002 0.000 0.261 320 S C 0.653 175.403 174.600 0.251 0.000 1.314 320 S CA -0.250 58.071 58.200 0.203 0.000 0.992 320 S CB 0.055 63.365 63.200 0.183 0.000 0.935 320 S HN 0.719 nan 8.310 nan 0.000 0.564 321 M N 0.321 120.056 119.600 0.225 0.000 2.252 321 M HA 0.393 4.874 4.480 0.002 0.000 0.333 321 M C -0.726 175.720 176.300 0.244 0.000 1.111 321 M CA 0.253 55.718 55.300 0.274 0.000 1.140 321 M CB -0.176 32.566 32.600 0.236 0.000 1.538 321 M HN 0.588 nan 8.290 nan 0.000 0.448 322 K N 1.743 122.240 120.400 0.162 0.000 2.435 322 K HA 0.645 4.966 4.320 0.002 0.000 0.251 322 K C -2.891 173.731 176.600 0.037 0.000 0.954 322 K CA -1.978 54.325 56.287 0.028 0.000 0.820 322 K CB 1.474 33.888 32.500 -0.144 0.000 1.292 322 K HN 0.333 nan 8.250 nan 0.000 0.436 323 P HA -0.019 nan 4.420 nan 0.000 0.265 323 P C -0.643 176.642 177.300 -0.024 0.000 1.193 323 P CA 0.767 63.868 63.100 0.000 0.000 0.765 323 P CB 0.332 32.026 31.700 -0.011 0.000 0.823 324 D N -0.817 119.571 120.400 -0.020 0.000 2.277 324 D HA -0.117 4.524 4.640 0.002 0.000 0.167 324 D C -0.247 175.998 176.300 -0.092 0.000 0.974 324 D CA 0.904 54.877 54.000 -0.045 0.000 1.013 324 D CB -1.492 39.277 40.800 -0.051 0.000 1.086 324 D HN 0.401 nan 8.370 nan 0.000 0.498 325 D N 0.630 120.960 120.400 -0.116 0.000 2.455 325 D HA 0.271 4.912 4.640 0.002 0.000 0.241 325 D C 0.211 176.256 176.300 -0.425 0.000 1.138 325 D CA 0.375 54.187 54.000 -0.312 0.000 0.877 325 D CB 1.002 41.624 40.800 -0.297 0.000 1.187 325 D HN -0.093 nan 8.370 nan 0.000 0.451 326 V N 3.780 123.346 119.914 -0.581 0.000 2.448 326 V HA 0.447 4.568 4.120 0.002 0.000 0.295 326 V C -0.378 175.357 176.094 -0.599 0.000 1.025 326 V CA -0.676 61.380 62.300 -0.406 0.000 0.859 326 V CB 0.781 32.496 31.823 -0.179 0.000 0.988 326 V HN 0.306 nan 8.190 nan 0.000 0.431 327 F N 1.013 120.996 119.950 0.055 0.000 2.579 327 F HA 0.623 5.151 4.527 0.001 0.000 0.324 327 F C 0.599 176.429 175.800 0.050 0.000 1.058 327 F CA -0.825 57.206 58.000 0.053 0.000 0.944 327 F CB 2.020 41.058 39.000 0.063 0.000 1.245 327 F HN 0.266 nan 8.300 nan 0.000 0.477 328 T N 1.884 116.585 114.554 0.245 0.000 2.743 328 T HA 0.637 4.988 4.350 0.002 0.000 0.292 328 T C 0.181 174.941 174.700 0.100 0.000 0.972 328 T CA -0.596 61.581 62.100 0.129 0.000 0.967 328 T CB 0.940 69.853 68.868 0.074 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.573 125.439 122.820 0.077 0.000 2.310 329 A HA 0.431 4.752 4.320 0.002 0.000 0.260 329 A C 1.601 179.121 177.584 -0.106 0.000 1.112 329 A CA -0.470 51.575 52.037 0.014 0.000 0.804 329 A CB -0.051 19.005 19.000 0.093 0.000 1.081 329 A HN 0.837 nan 8.150 nan 0.000 0.499 330 L N 1.087 122.187 121.223 -0.204 0.000 2.191 330 L HA -0.134 4.207 4.340 0.002 0.000 0.212 330 L C 2.635 179.183 176.870 -0.536 0.000 1.103 330 L CA 2.751 57.396 54.840 -0.326 0.000 0.769 330 L CB -0.552 41.281 42.059 -0.376 0.000 0.908 330 L HN 0.849 nan 8.230 nan 0.000 0.438 331 S N -1.255 113.957 115.700 -0.813 0.000 2.447 331 S HA 0.094 4.565 4.470 0.002 0.000 0.233 331 S C 1.724 176.052 174.600 -0.454 0.000 1.006 331 S CA 0.698 58.173 58.200 -1.208 0.000 0.957 331 S CB -0.424 62.291 63.200 -0.809 0.000 0.773 331 S HN 0.775 nan 8.310 nan 0.000 0.507 332 G N 0.378 109.035 108.800 -0.239 0.000 2.194 332 G HA2 -0.219 3.742 3.960 0.002 0.000 0.236 332 G HA3 -0.219 3.742 3.960 0.002 0.000 0.236 332 G C -0.214 174.651 174.900 -0.058 0.000 0.987 332 G CA 0.045 45.080 45.100 -0.109 0.000 0.635 332 G HN 0.604 nan 8.290 nan 0.000 0.520 333 E N 1.612 121.778 120.200 -0.056 0.000 2.366 333 E HA 0.467 4.818 4.350 0.002 0.000 0.266 333 E C 0.709 177.335 176.600 0.044 0.000 1.051 333 E CA 0.388 56.781 56.400 -0.012 0.000 0.884 333 E CB 0.679 30.359 29.700 -0.032 0.000 1.006 333 E HN 0.388 nan 8.360 nan 0.000 0.417 334 T N -1.243 113.337 114.554 0.043 0.000 2.845 334 T HA 0.437 4.788 4.350 0.002 0.000 0.288 334 T C -0.176 174.591 174.700 0.112 0.000 0.980 334 T CA -0.888 61.255 62.100 0.072 0.000 1.071 334 T CB 0.845 69.736 68.868 0.038 0.000 0.941 334 T HN 0.105 nan 8.240 nan 0.000 0.487 335 V N 2.991 123.006 119.914 0.169 0.000 2.444 335 V HA 0.408 4.529 4.120 0.002 0.000 0.294 335 V C 0.121 176.327 176.094 0.186 0.000 1.022 335 V CA -0.924 61.519 62.300 0.237 0.000 0.850 335 V CB 1.460 33.505 31.823 0.369 0.000 0.992 335 V HN 1.039 nan 8.190 nan 0.000 0.426 336 E N 3.693 123.982 120.200 0.149 0.000 2.229 336 E HA 0.425 4.776 4.350 0.002 0.000 0.283 336 E C -1.135 175.541 176.600 0.127 0.000 1.030 336 E CA -0.434 56.021 56.400 0.092 0.000 0.836 336 E CB 1.595 31.334 29.700 0.065 0.000 1.068 336 E HN 0.506 nan 8.360 nan 0.000 0.401 337 V N 6.959 126.943 119.914 0.116 0.000 2.368 337 V HA 0.074 4.195 4.120 0.002 0.000 0.266 337 V C 0.822 176.956 176.094 0.067 0.000 1.045 337 V CA -0.273 62.102 62.300 0.124 0.000 0.899 337 V CB 1.189 33.142 31.823 0.216 0.000 1.006 337 V HN 0.879 nan 8.190 nan 0.000 0.470 338 M N 2.850 122.481 119.600 0.052 0.000 2.367 338 M HA 0.292 4.773 4.480 0.002 0.000 0.256 338 M C 0.399 176.673 176.300 -0.043 0.000 1.091 338 M CA 0.428 55.745 55.300 0.028 0.000 1.049 338 M CB -0.257 32.385 32.600 0.070 0.000 1.406 338 M HN 0.667 nan 8.290 nan 0.000 0.498 339 N N 0.318 118.961 118.700 -0.096 0.000 2.549 339 N HA 0.136 4.877 4.740 0.002 0.000 0.290 339 N C 0.439 175.880 175.510 -0.116 0.000 1.122 339 N CA 0.164 53.084 53.050 -0.218 0.000 0.885 339 N CB 1.323 39.419 38.487 -0.650 0.000 1.455 339 N HN 0.064 nan 8.380 nan 0.000 0.521 340 T N -0.896 113.628 114.554 -0.049 0.000 3.072 340 T HA -0.043 4.308 4.350 0.002 0.000 0.266 340 T C 0.983 175.663 174.700 -0.033 0.000 1.127 340 T CA 0.770 62.869 62.100 -0.001 0.000 1.107 340 T CB 0.077 68.983 68.868 0.064 0.000 0.910 340 T HN 0.315 nan 8.240 nan 0.000 0.513 341 D N 1.735 122.091 120.400 -0.074 0.000 2.355 341 D HA 0.210 4.851 4.640 0.002 0.000 0.218 341 D C 1.273 177.530 176.300 -0.071 0.000 1.004 341 D CA 0.198 54.154 54.000 -0.073 0.000 0.880 341 D CB -0.297 40.453 40.800 -0.084 0.000 0.911 341 D HN 0.543 nan 8.370 nan 0.000 0.528 342 A N 1.124 123.891 122.820 -0.089 0.000 3.197 342 A HA 0.107 4.427 4.320 0.002 0.000 0.263 342 A C 1.477 179.025 177.584 -0.060 0.000 1.524 342 A CA -0.269 51.730 52.037 -0.064 0.000 1.176 342 A CB -0.358 18.602 19.000 -0.067 0.000 1.096 342 A HN 0.186 nan 8.150 nan 0.000 0.655 343 E N 0.132 120.311 120.200 -0.036 0.000 2.230 343 E HA -0.054 4.297 4.350 0.002 0.000 0.192 343 E C 1.533 178.131 176.600 -0.004 0.000 0.987 343 E CA 1.263 57.650 56.400 -0.022 0.000 0.841 343 E CB -0.811 28.879 29.700 -0.016 0.000 0.783 343 E HN 0.372 nan 8.360 nan 0.000 0.481 344 G N 2.863 111.668 108.800 0.008 0.000 2.421 344 G HA2 -0.338 3.623 3.960 0.002 0.000 0.216 344 G HA3 -0.338 3.623 3.960 0.002 0.000 0.216 344 G C 1.883 176.816 174.900 0.055 0.000 1.171 344 G CA 1.406 46.532 45.100 0.044 0.000 0.775 344 G HN 0.450 nan 8.290 nan 0.000 0.543 345 R N 0.301 120.816 120.500 0.025 0.000 2.152 345 R HA 0.101 4.442 4.340 0.002 0.000 0.232 345 R C 2.300 178.680 176.300 0.133 0.000 1.117 345 R CA 1.087 57.222 56.100 0.059 0.000 0.981 345 R CB -0.631 29.635 30.300 -0.057 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.595 122.847 121.223 0.049 0.000 2.044 346 L HA -0.107 4.234 4.340 0.002 0.000 0.205 346 L C 2.742 179.639 176.870 0.044 0.000 1.075 346 L CA 1.161 56.052 54.840 0.086 0.000 0.747 346 L CB -0.506 41.572 42.059 0.031 0.000 0.903 346 L HN 0.150 nan 8.230 nan 0.000 0.435 347 V N -2.631 117.310 119.914 0.044 0.000 2.548 347 V HA -0.182 3.939 4.120 0.002 0.000 0.249 347 V C 2.210 178.350 176.094 0.076 0.000 1.055 347 V CA 1.209 63.543 62.300 0.057 0.000 1.065 347 V CB -0.630 31.229 31.823 0.059 0.000 0.681 347 V HN 0.325 nan 8.190 nan 0.000 0.462 348 L N 0.692 121.964 121.223 0.082 0.000 2.093 348 L HA -0.003 4.338 4.340 0.002 0.000 0.208 348 L C 3.049 179.946 176.870 0.044 0.000 1.085 348 L CA 1.510 56.414 54.840 0.106 0.000 0.755 348 L CB -0.849 41.291 42.059 0.135 0.000 0.904 348 L HN 0.417 nan 8.230 nan 0.000 0.435 349 A N -0.007 122.751 122.820 -0.103 0.000 1.883 349 A HA -0.270 4.051 4.320 0.002 0.000 0.217 349 A C 1.948 179.284 177.584 -0.414 0.000 1.186 349 A CA 2.244 53.933 52.037 -0.580 0.000 0.624 349 A CB -0.589 17.730 19.000 -1.134 0.000 0.822 349 A HN 0.340 nan 8.150 nan 0.000 0.444 350 D N -0.378 119.924 120.400 -0.164 0.000 2.144 350 D HA 0.020 4.661 4.640 0.002 0.000 0.200 350 D C 2.220 178.681 176.300 0.268 0.000 0.978 350 D CA 1.429 55.459 54.000 0.050 0.000 0.833 350 D CB -0.333 40.566 40.800 0.165 0.000 0.961 350 D HN 0.415 nan 8.370 nan 0.000 0.470 351 A N 0.250 123.219 122.820 0.248 0.000 1.897 351 A HA -0.088 4.233 4.320 0.002 0.000 0.215 351 A C 2.471 180.244 177.584 0.314 0.000 1.181 351 A CA 0.923 53.150 52.037 0.317 0.000 0.620 351 A CB -0.621 18.514 19.000 0.225 0.000 0.821 351 A HN 0.131 nan 8.150 nan 0.000 0.443 352 V N -1.326 118.731 119.914 0.238 0.000 2.358 352 V HA -0.221 3.900 4.120 0.002 0.000 0.246 352 V C 2.259 178.500 176.094 0.246 0.000 1.047 352 V CA 2.091 64.521 62.300 0.215 0.000 1.035 352 V CB -0.862 31.117 31.823 0.260 0.000 0.658 352 V HN 0.622 nan 8.190 nan 0.000 0.452 353 F N -0.185 119.868 119.950 0.171 0.000 2.134 353 F HA -0.241 4.287 4.527 0.002 0.000 0.299 353 F C 2.291 178.186 175.800 0.158 0.000 1.097 353 F CA 1.964 60.062 58.000 0.164 0.000 1.264 353 F CB -0.425 38.679 39.000 0.175 0.000 1.001 353 F HN 0.264 nan 8.300 nan 0.000 0.479 354 Y N 0.560 120.984 120.300 0.207 0.000 2.200 354 Y HA -0.104 4.447 4.550 0.002 0.000 0.290 354 Y C 2.301 178.314 175.900 0.187 0.000 1.137 354 Y CA 1.378 59.589 58.100 0.184 0.000 1.163 354 Y CB -0.889 37.799 38.460 0.381 0.000 0.988 354 Y HN 0.057 nan 8.280 nan 0.000 0.518 355 A N 0.181 123.095 122.820 0.156 0.000 1.972 355 A HA -0.227 4.094 4.320 0.002 0.000 0.219 355 A C 2.045 179.639 177.584 0.017 0.000 1.169 355 A CA 1.822 53.904 52.037 0.076 0.000 0.635 355 A CB -0.877 18.169 19.000 0.078 0.000 0.810 355 A HN 0.557 nan 8.150 nan 0.000 0.446 356 N N -0.129 118.524 118.700 -0.077 0.000 2.459 356 N HA -0.102 4.639 4.740 0.002 0.000 0.181 356 N C 1.754 177.142 175.510 -0.204 0.000 1.046 356 N CA 0.904 53.869 53.050 -0.142 0.000 0.904 356 N CB -0.207 38.162 38.487 -0.197 0.000 0.964 356 N HN 0.501 nan 8.380 nan 0.000 0.444 357 Q N -0.885 118.744 119.800 -0.285 0.000 2.170 357 Q HA -0.137 4.204 4.340 0.002 0.000 0.203 357 Q C 0.937 176.743 176.000 -0.323 0.000 0.976 357 Q CA 1.004 56.596 55.803 -0.352 0.000 0.858 357 Q CB -0.336 28.126 28.738 -0.460 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.166 121.323 120.300 -0.239 0.000 2.632 358 Y HA -0.038 4.513 4.550 0.002 0.000 0.301 358 Y C 0.313 176.142 175.900 -0.118 0.000 1.172 358 Y CA 0.250 58.250 58.100 -0.168 0.000 1.328 358 Y CB -0.060 38.305 38.460 -0.160 0.000 1.016 358 Y HN 0.174 nan 8.280 nan 0.000 0.529 359 Q N -0.177 119.616 119.800 -0.011 0.000 2.453 359 Q HA -0.194 4.147 4.340 0.002 0.000 0.350 359 Q C -2.617 173.388 176.000 0.008 0.000 1.447 359 Q CA -0.344 55.444 55.803 -0.024 0.000 0.968 359 Q CB -1.326 27.389 28.738 -0.039 0.000 1.175 359 Q HN 0.264 nan 8.270 nan 0.000 0.354 360 P HA 0.065 nan 4.420 nan 0.000 0.278 360 P C 0.533 177.845 177.300 0.021 0.000 1.258 360 P CA -0.218 62.895 63.100 0.020 0.000 0.811 360 P CB 1.040 32.747 31.700 0.011 0.000 1.063 361 S N -0.043 115.682 115.700 0.042 0.000 2.414 361 S HA 0.082 4.553 4.470 0.002 0.000 0.227 361 S C 0.723 175.363 174.600 0.066 0.000 1.022 361 S CA 0.524 58.757 58.200 0.055 0.000 0.958 361 S CB -0.308 62.936 63.200 0.073 0.000 0.797 361 S HN 0.392 nan 8.310 nan 0.000 0.493 362 V N 0.444 120.401 119.914 0.072 0.000 3.048 362 V HA 0.546 4.667 4.120 0.002 0.000 0.303 362 V C -2.004 174.091 176.094 0.001 0.000 1.214 362 V CA -1.200 61.130 62.300 0.051 0.000 0.984 362 V CB 2.169 34.052 31.823 0.101 0.000 1.054 362 V HN 0.433 nan 8.190 nan 0.000 0.430 363 I N 6.290 126.808 120.570 -0.086 0.000 2.378 363 I HA 0.538 4.708 4.170 0.002 0.000 0.291 363 I C -0.355 175.639 176.117 -0.205 0.000 0.992 363 I CA -0.393 60.789 61.300 -0.197 0.000 1.154 363 I CB 1.844 39.587 38.000 -0.428 0.000 1.315 363 I HN 0.463 nan 8.210 nan 0.000 0.448 364 M N 5.814 125.359 119.600 -0.091 0.000 2.190 364 M HA 0.305 4.786 4.480 0.002 0.000 0.312 364 M C -1.300 174.943 176.300 -0.095 0.000 0.990 364 M CA -0.687 54.562 55.300 -0.086 0.000 0.927 364 M CB 1.849 34.458 32.600 0.015 0.000 1.571 364 M HN 0.532 nan 8.290 nan 0.000 0.427 365 D N 1.703 122.035 120.400 -0.113 0.000 2.198 365 D HA 0.668 5.309 4.640 0.002 0.000 0.247 365 D C -1.397 174.794 176.300 -0.182 0.000 1.010 365 D CA -0.388 53.632 54.000 0.033 0.000 0.880 365 D CB 1.184 42.150 40.800 0.276 0.000 1.209 365 D HN 0.278 nan 8.370 nan 0.000 0.451 366 F N 0.979 121.096 119.950 0.278 0.000 2.507 366 F HA 0.717 5.245 4.527 0.001 0.000 0.328 366 F C 0.001 175.918 175.800 0.195 0.000 1.136 366 F CA -0.751 57.389 58.000 0.234 0.000 0.930 366 F CB 2.309 41.401 39.000 0.153 0.000 1.166 366 F HN 0.685 nan 8.300 nan 0.000 0.436 367 A N 0.791 123.799 122.820 0.314 0.000 2.547 367 A HA 0.651 4.972 4.320 0.002 0.000 0.297 367 A C -0.502 177.196 177.584 0.190 0.000 1.056 367 A CA -0.880 51.305 52.037 0.247 0.000 0.688 367 A CB 1.069 20.234 19.000 0.273 0.000 1.282 367 A HN 0.701 nan 8.150 nan 0.000 0.400 368 T N 1.593 116.236 114.554 0.147 0.000 3.414 368 T HA 0.445 4.796 4.350 0.002 0.000 0.304 368 T C 0.857 175.620 174.700 0.105 0.000 1.241 368 T CA -0.320 61.845 62.100 0.108 0.000 1.076 368 T CB -0.594 68.320 68.868 0.078 0.000 1.134 368 T HN 0.463 nan 8.240 nan 0.000 0.759 369 L N 1.755 123.059 121.223 0.135 0.000 2.115 369 L HA 0.192 4.533 4.340 0.002 0.000 0.200 369 L C 1.010 177.940 176.870 0.099 0.000 1.094 369 L CA 0.583 55.503 54.840 0.133 0.000 0.769 369 L CB -0.205 41.975 42.059 0.201 0.000 0.931 369 L HN 0.511 nan 8.230 nan 0.000 0.455 370 T N -1.087 113.537 114.554 0.116 0.000 2.823 370 T HA 0.351 4.702 4.350 0.002 0.000 0.279 370 T C 0.824 175.572 174.700 0.080 0.000 0.998 370 T CA -0.196 61.964 62.100 0.099 0.000 0.994 370 T CB 1.873 70.817 68.868 0.127 0.000 0.960 370 T HN 0.290 nan 8.240 nan 0.000 0.448 371 G N 1.109 109.945 108.800 0.060 0.000 2.422 371 G HA2 -0.012 3.949 3.960 0.002 0.000 0.218 371 G HA3 -0.012 3.949 3.960 0.002 0.000 0.218 371 G C 1.641 176.573 174.900 0.054 0.000 1.140 371 G CA 0.623 45.751 45.100 0.046 0.000 0.775 371 G HN 0.828 nan 8.290 nan 0.000 0.545 372 A N 1.137 123.997 122.820 0.068 0.000 1.972 372 A HA 0.283 4.604 4.320 0.002 0.000 0.219 372 A C 2.753 180.391 177.584 0.090 0.000 1.169 372 A CA 2.033 54.113 52.037 0.073 0.000 0.635 372 A CB -0.581 18.466 19.000 0.079 0.000 0.810 372 A HN 0.691 nan 8.150 nan 0.000 0.446 373 A N 0.016 122.905 122.820 0.116 0.000 1.933 373 A HA -0.056 4.265 4.320 0.002 0.000 0.218 373 A C 2.070 179.699 177.584 0.076 0.000 1.175 373 A CA 1.459 53.574 52.037 0.129 0.000 0.628 373 A CB -0.543 18.561 19.000 0.173 0.000 0.814 373 A HN 0.511 nan 8.150 nan 0.000 0.444 374 I N -0.442 120.161 120.570 0.054 0.000 2.252 374 I HA -0.183 3.988 4.170 0.002 0.000 0.245 374 I C 2.247 178.377 176.117 0.022 0.000 1.102 374 I CA 0.950 62.266 61.300 0.027 0.000 1.385 374 I CB -0.315 37.695 38.000 0.015 0.000 1.064 374 I HN 0.132 nan 8.210 nan 0.000 0.414 375 V N 1.130 121.062 119.914 0.029 0.000 2.407 375 V HA -0.280 3.841 4.120 0.002 0.000 0.248 375 V C 2.686 178.793 176.094 0.020 0.000 1.055 375 V CA 1.934 64.248 62.300 0.023 0.000 1.049 375 V CB -1.068 30.771 31.823 0.026 0.000 0.662 375 V HN 0.481 nan 8.190 nan 0.000 0.455 376 A N -0.260 122.580 122.820 0.032 0.000 1.841 376 A HA -0.039 4.282 4.320 0.002 0.000 0.214 376 A C 2.041 179.627 177.584 0.003 0.000 1.195 376 A CA 1.708 53.760 52.037 0.026 0.000 0.611 376 A CB -0.326 18.704 19.000 0.050 0.000 0.835 376 A HN 0.499 nan 8.150 nan 0.000 0.443 377 L N -1.783 119.446 121.223 0.010 0.000 2.731 377 L HA 0.411 4.752 4.340 0.002 0.000 0.240 377 L C 1.018 177.886 176.870 -0.004 0.000 1.120 377 L CA 0.223 55.061 54.840 -0.004 0.000 0.913 377 L CB -0.059 42.020 42.059 0.034 0.000 1.213 377 L HN 0.677 nan 8.230 nan 0.000 0.515 378 G N 0.787 109.586 108.800 -0.001 0.000 2.712 378 G HA2 -0.281 3.680 3.960 0.002 0.000 0.683 378 G HA3 -0.281 3.680 3.960 0.002 0.000 0.683 378 G C -0.202 174.690 174.900 -0.014 0.000 1.320 378 G CA -0.041 45.056 45.100 -0.006 0.000 0.847 378 G HN 0.207 nan 8.290 nan 0.000 0.553 379 D N -0.597 119.789 120.400 -0.024 0.000 2.317 379 D HA 0.038 4.679 4.640 0.002 0.000 0.211 379 D C 1.844 178.090 176.300 -0.089 0.000 0.966 379 D CA 1.659 55.630 54.000 -0.049 0.000 0.876 379 D CB 0.157 40.932 40.800 -0.041 0.000 0.927 379 D HN 0.496 nan 8.370 nan 0.000 0.519 380 D N -1.007 119.355 120.400 -0.064 0.000 2.369 380 D HA 0.055 4.696 4.640 0.002 0.000 0.211 380 D C -0.153 176.101 176.300 -0.077 0.000 1.077 380 D CA -0.006 53.945 54.000 -0.081 0.000 0.842 380 D CB 0.025 40.818 40.800 -0.011 0.000 0.947 380 D HN 0.057 nan 8.370 nan 0.000 0.509 381 K N 0.152 120.527 120.400 -0.042 0.000 2.318 381 K HA 0.739 5.060 4.320 0.002 0.000 0.249 381 K C -0.882 175.723 176.600 0.008 0.000 0.942 381 K CA -1.010 55.319 56.287 0.069 0.000 0.808 381 K CB 2.677 35.311 32.500 0.223 0.000 1.189 381 K HN 0.015 nan 8.250 nan 0.000 0.428 382 A N 1.184 124.062 122.820 0.097 0.000 2.303 382 A HA 0.718 5.039 4.320 0.002 0.000 0.317 382 A C -0.687 176.991 177.584 0.156 0.000 1.149 382 A CA -0.632 51.480 52.037 0.126 0.000 0.822 382 A CB 0.958 20.138 19.000 0.301 0.000 1.131 382 A HN 0.735 nan 8.150 nan 0.000 0.493 383 A N 1.027 123.916 122.820 0.115 0.000 2.276 383 A HA 0.691 5.012 4.320 0.002 0.000 0.316 383 A C 0.217 177.746 177.584 -0.093 0.000 1.229 383 A CA 0.166 52.195 52.037 -0.013 0.000 0.851 383 A CB 0.311 19.323 19.000 0.020 0.000 1.165 383 A HN 2.023 nan 8.150 nan 0.000 0.513 384 A N 2.192 124.845 122.820 -0.280 0.000 2.330 384 A HA 0.848 5.169 4.320 0.002 0.000 0.327 384 A C -1.075 176.160 177.584 -0.582 0.000 1.155 384 A CA -0.375 51.465 52.037 -0.327 0.000 0.803 384 A CB 0.466 19.378 19.000 -0.146 0.000 1.208 384 A HN 0.700 nan 8.150 nan 0.000 0.477 385 F N 0.705 120.525 119.950 -0.217 0.000 2.529 385 F HA 0.516 5.044 4.527 0.002 0.000 0.320 385 F C 0.200 175.898 175.800 -0.171 0.000 1.118 385 F CA -0.543 57.387 58.000 -0.116 0.000 0.915 385 F CB 2.345 41.336 39.000 -0.015 0.000 1.161 385 F HN 0.707 nan 8.300 nan 0.000 0.445 386 E N 0.386 120.610 120.200 0.039 0.000 2.202 386 E HA 0.656 5.007 4.350 0.002 0.000 0.272 386 E C -1.003 175.602 176.600 0.008 0.000 0.951 386 E CA -0.914 55.479 56.400 -0.011 0.000 0.813 386 E CB 2.049 31.730 29.700 -0.030 0.000 1.151 386 E HN 0.337 nan 8.360 nan 0.000 0.398 387 S N 2.714 118.413 115.700 -0.001 0.000 2.775 387 S HA 0.353 4.824 4.470 0.002 0.000 0.277 387 S C -0.872 173.741 174.600 0.022 0.000 1.156 387 S CA -0.426 57.772 58.200 -0.003 0.000 1.081 387 S CB -0.898 62.274 63.200 -0.047 0.000 1.054 387 S HN 0.760 nan 8.310 nan 0.000 0.482 388 N N 1.998 120.706 118.700 0.013 0.000 2.741 388 N HA -0.170 4.571 4.740 0.002 0.000 0.250 388 N C -0.444 175.081 175.510 0.024 0.000 1.115 388 N CA 1.064 54.124 53.050 0.017 0.000 0.724 388 N CB -1.371 37.127 38.487 0.017 0.000 1.090 388 N HN 0.634 nan 8.380 nan 0.000 0.558 389 S N -2.116 113.596 115.700 0.020 0.000 2.598 389 S HA 0.286 4.757 4.470 0.002 0.000 0.209 389 S C 0.566 175.172 174.600 0.009 0.000 1.029 389 S CA -0.871 57.340 58.200 0.019 0.000 1.172 389 S CB 0.998 64.208 63.200 0.016 0.000 1.427 389 S HN 0.269 nan 8.310 nan 0.000 0.418 390 K N 0.976 121.384 120.400 0.014 0.000 2.097 390 K HA -0.026 4.295 4.320 0.002 0.000 0.206 390 K C 1.538 178.151 176.600 0.021 0.000 1.049 390 K CA 1.752 58.047 56.287 0.012 0.000 0.933 390 K CB -0.185 32.325 32.500 0.015 0.000 0.717 390 K HN 0.433 nan 8.250 nan 0.000 0.442 391 V N 1.270 121.205 119.914 0.035 0.000 2.283 391 V HA -0.227 3.894 4.120 0.002 0.000 0.243 391 V C 2.173 178.310 176.094 0.072 0.000 1.039 391 V CA 1.621 63.953 62.300 0.053 0.000 1.016 391 V CB -0.293 31.566 31.823 0.059 0.000 0.650 391 V HN 0.294 nan 8.190 nan 0.000 0.449 392 I N -0.349 120.269 120.570 0.080 0.000 2.286 392 I HA -0.245 3.926 4.170 0.002 0.000 0.248 392 I C 2.379 178.501 176.117 0.007 0.000 1.115 392 I CA 1.261 62.621 61.300 0.100 0.000 1.392 392 I CB -0.345 37.711 38.000 0.094 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.147 122.358 121.223 -0.019 0.000 2.017 393 L HA -0.205 4.136 4.340 0.002 0.000 0.208 393 L C 2.069 178.937 176.870 -0.004 0.000 1.073 393 L CA 1.966 56.783 54.840 -0.039 0.000 0.745 393 L CB -0.850 41.175 42.059 -0.057 0.000 0.894 393 L HN 0.156 nan 8.230 nan 0.000 0.432 394 N N 0.161 118.871 118.700 0.016 0.000 2.149 394 N HA -0.194 4.547 4.740 0.002 0.000 0.188 394 N C 1.465 177.001 175.510 0.044 0.000 1.019 394 N CA 1.552 54.618 53.050 0.027 0.000 0.857 394 N CB -0.380 38.128 38.487 0.034 0.000 0.997 394 N HN 0.457 nan 8.380 nan 0.000 0.426 395 D N 0.098 120.545 120.400 0.077 0.000 2.117 395 D HA -0.037 4.603 4.640 0.002 0.000 0.198 395 D C 2.019 178.385 176.300 0.109 0.000 0.982 395 D CA 0.601 54.676 54.000 0.125 0.000 0.828 395 D CB -0.184 40.758 40.800 0.238 0.000 0.967 395 D HN 0.314 nan 8.370 nan 0.000 0.464 396 I N 0.606 121.205 120.570 0.048 0.000 2.252 396 I HA -0.197 3.974 4.170 0.002 0.000 0.245 396 I C 2.346 178.460 176.117 -0.004 0.000 1.102 396 I CA 0.551 61.851 61.300 0.001 0.000 1.385 396 I CB -0.072 37.890 38.000 -0.064 0.000 1.064 396 I HN -0.054 nan 8.210 nan 0.000 0.414 397 L N -0.135 121.082 121.223 -0.010 0.000 2.131 397 L HA -0.222 4.119 4.340 0.002 0.000 0.210 397 L C 2.667 179.500 176.870 -0.063 0.000 1.092 397 L CA 1.061 55.865 54.840 -0.059 0.000 0.759 397 L CB -0.573 41.453 42.059 -0.056 0.000 0.903 397 L HN 0.334 nan 8.230 nan 0.000 0.435 398 Q N 0.082 119.873 119.800 -0.016 0.000 2.049 398 Q HA -0.112 4.228 4.340 0.002 0.000 0.198 398 Q C 2.373 178.364 176.000 -0.016 0.000 0.971 398 Q CA 1.543 57.342 55.803 -0.007 0.000 0.833 398 Q CB -0.120 28.630 28.738 0.020 0.000 0.896 398 Q HN 0.519 nan 8.270 nan 0.000 0.434 399 I N 1.001 121.573 120.570 0.004 0.000 2.208 399 I HA -0.314 3.857 4.170 0.002 0.000 0.245 399 I C 2.522 178.606 176.117 -0.056 0.000 1.097 399 I CA 1.512 62.808 61.300 -0.006 0.000 1.363 399 I CB -0.376 37.658 38.000 0.057 0.000 1.051 399 I HN 0.194 nan 8.210 nan 0.000 0.413 400 S N 0.355 116.011 115.700 -0.073 0.000 2.368 400 S HA -0.207 4.263 4.470 0.002 0.000 0.225 400 S C 2.124 176.667 174.600 -0.094 0.000 1.030 400 S CA 1.393 59.525 58.200 -0.114 0.000 0.999 400 S CB -0.897 62.218 63.200 -0.142 0.000 0.844 400 S HN 0.559 nan 8.310 nan 0.000 0.459 401 S N 1.442 117.090 115.700 -0.086 0.000 2.474 401 S HA 0.007 4.478 4.470 0.002 0.000 0.235 401 S C 1.556 176.146 174.600 -0.016 0.000 0.997 401 S CA 0.843 59.014 58.200 -0.049 0.000 0.949 401 S CB -0.504 62.669 63.200 -0.046 0.000 0.766 401 S HN 0.722 nan 8.310 nan 0.000 0.517 402 E N 0.731 120.901 120.200 -0.049 0.000 2.400 402 E HA 0.066 4.417 4.350 0.002 0.000 0.195 402 E C 1.121 177.618 176.600 -0.173 0.000 1.012 402 E CA 0.711 57.063 56.400 -0.080 0.000 0.875 402 E CB 0.481 30.121 29.700 -0.100 0.000 0.859 402 E HN 0.635 nan 8.360 nan 0.000 0.498 403 V N -1.779 118.054 119.914 -0.135 0.000 3.043 403 V HA 0.228 4.349 4.120 0.002 0.000 0.357 403 V C -0.182 175.998 176.094 0.143 0.000 1.372 403 V CA -0.106 62.113 62.300 -0.135 0.000 1.214 403 V CB -0.165 31.558 31.823 -0.167 0.000 1.224 403 V HN 0.075 nan 8.190 nan 0.000 0.507 404 D N 1.045 121.546 120.400 0.169 0.000 2.723 404 D HA -0.212 4.429 4.640 0.002 0.000 0.236 404 D C 0.012 176.380 176.300 0.114 0.000 1.138 404 D CA 1.377 55.489 54.000 0.185 0.000 0.676 404 D CB -1.042 39.917 40.800 0.265 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 0.276 4.627 4.350 0.002 0.000 0.256 405 E C 0.036 176.671 176.600 0.060 0.000 0.881 405 E CA -0.711 55.658 56.400 -0.051 0.000 0.766 405 E CB 1.127 30.548 29.700 -0.466 0.000 1.187 405 E HN 0.277 nan 8.360 nan 0.000 0.419 406 M N 3.272 123.037 119.600 0.276 0.000 2.220 406 M HA 0.194 4.674 4.480 0.002 0.000 0.343 406 M C -0.700 175.692 176.300 0.153 0.000 1.470 406 M CA -0.098 55.307 55.300 0.176 0.000 1.161 406 M CB 0.344 33.140 32.600 0.327 0.000 1.737 406 M HN 0.136 nan 8.290 nan 0.000 0.464 407 V N 4.973 124.752 119.914 -0.225 0.000 2.638 407 V HA 0.601 4.722 4.120 0.002 0.000 0.306 407 V C -0.891 174.886 176.094 -0.528 0.000 1.052 407 V CA -0.670 61.550 62.300 -0.133 0.000 0.885 407 V CB 1.862 33.680 31.823 -0.007 0.000 0.999 407 V HN 0.588 nan 8.190 nan 0.000 0.424 408 F N 1.062 121.038 119.950 0.044 0.000 2.588 408 F HA 0.497 5.025 4.527 0.001 0.000 0.310 408 F C 0.212 175.950 175.800 -0.104 0.000 1.082 408 F CA -0.725 57.265 58.000 -0.016 0.000 0.929 408 F CB 1.935 40.926 39.000 -0.014 0.000 1.254 408 F HN 0.478 nan 8.300 nan 0.000 0.455 409 E N 2.707 122.950 120.200 0.073 0.000 2.313 409 E HA 0.516 4.866 4.350 0.002 0.000 0.276 409 E C -1.426 175.070 176.600 -0.174 0.000 1.031 409 E CA -0.234 56.100 56.400 -0.110 0.000 0.857 409 E CB 0.841 30.506 29.700 -0.059 0.000 1.040 409 E HN 0.541 nan 8.360 nan 0.000 0.408 410 L N 5.685 126.647 121.223 -0.434 0.000 2.341 410 L HA 0.558 4.899 4.340 0.002 0.000 0.267 410 L C -2.198 174.590 176.870 -0.137 0.000 1.009 410 L CA -2.251 52.397 54.840 -0.320 0.000 0.819 410 L CB 2.022 43.830 42.059 -0.419 0.000 1.323 410 L HN 0.528 nan 8.230 nan 0.000 0.425 411 P HA 0.391 nan 4.420 nan 0.000 0.282 411 P C -1.087 176.352 177.300 0.232 0.000 1.259 411 P CA -0.385 62.791 63.100 0.127 0.000 0.826 411 P CB 1.485 33.231 31.700 0.077 0.000 1.064 412 I N 1.356 122.024 120.570 0.163 0.000 2.390 412 I HA 0.271 4.442 4.170 0.002 0.000 0.283 412 I C 1.053 177.197 176.117 0.045 0.000 1.016 412 I CA -0.347 61.010 61.300 0.095 0.000 1.151 412 I CB 1.579 39.608 38.000 0.047 0.000 1.293 412 I HN 0.353 nan 8.210 nan 0.000 0.458 413 T N 1.880 116.456 114.554 0.035 0.000 2.889 413 T HA 0.576 4.927 4.350 0.002 0.000 0.278 413 T C 1.291 175.992 174.700 0.001 0.000 0.995 413 T CA -0.098 62.015 62.100 0.022 0.000 0.966 413 T CB 1.765 70.652 68.868 0.031 0.000 1.237 413 T HN 0.476 nan 8.240 nan 0.000 0.591 414 A N 0.425 123.246 122.820 0.002 0.000 1.978 414 A HA -0.014 4.307 4.320 0.002 0.000 0.220 414 A C 2.381 179.958 177.584 -0.011 0.000 1.170 414 A CA 2.351 54.383 52.037 -0.008 0.000 0.636 414 A CB -1.915 17.085 19.000 0.001 0.000 0.810 414 A HN 0.924 nan 8.150 nan 0.000 0.448 415 T N -0.015 114.544 114.554 0.009 0.000 2.652 415 T HA -0.165 4.186 4.350 0.002 0.000 0.267 415 T C 1.820 176.521 174.700 0.001 0.000 1.039 415 T CA 1.987 64.101 62.100 0.023 0.000 1.153 415 T CB -0.272 68.624 68.868 0.046 0.000 0.863 415 T HN 0.616 nan 8.240 nan 0.000 0.428 416 E N 0.517 120.712 120.200 -0.008 0.000 2.107 416 E HA 0.058 4.409 4.350 0.002 0.000 0.191 416 E C 2.393 178.898 176.600 -0.157 0.000 0.982 416 E CA 0.637 57.007 56.400 -0.051 0.000 0.809 416 E CB -0.133 29.540 29.700 -0.045 0.000 0.756 416 E HN 0.298 nan 8.360 nan 0.000 0.459 417 R N -0.129 120.297 120.500 -0.124 0.000 2.120 417 R HA -0.037 4.304 4.340 0.002 0.000 0.234 417 R C 2.020 178.216 176.300 -0.173 0.000 1.123 417 R CA 1.182 57.196 56.100 -0.143 0.000 0.975 417 R CB -0.124 30.125 30.300 -0.085 0.000 0.866 417 R HN 0.167 nan 8.270 nan 0.000 0.446 418 A N 0.145 122.868 122.820 -0.162 0.000 1.935 418 A HA -0.080 4.240 4.320 0.002 0.000 0.214 418 A C 2.041 179.329 177.584 -0.493 0.000 1.178 418 A CA 1.243 53.147 52.037 -0.221 0.000 0.640 418 A CB -0.221 18.713 19.000 -0.110 0.000 0.825 418 A HN 0.384 nan 8.150 nan 0.000 0.447 419 S N 0.796 116.242 115.700 -0.422 0.000 2.481 419 S HA -0.089 4.382 4.470 0.002 0.000 0.231 419 S C 1.731 176.273 174.600 -0.096 0.000 0.996 419 S CA 0.940 58.858 58.200 -0.471 0.000 0.942 419 S CB -0.937 62.312 63.200 0.082 0.000 0.768 419 S HN 0.777 nan 8.310 nan 0.000 0.520 420 I N -1.342 119.089 120.570 -0.232 0.000 3.001 420 I HA 0.137 4.308 4.170 0.002 0.000 0.268 420 I C 1.609 177.677 176.117 -0.082 0.000 1.267 420 I CA 0.868 62.039 61.300 -0.216 0.000 1.472 420 I CB -0.304 37.417 38.000 -0.465 0.000 1.089 420 I HN 0.080 nan 8.210 nan 0.000 0.468 421 K N 0.063 120.361 120.400 -0.170 0.000 2.358 421 K HA 0.194 4.515 4.320 0.002 0.000 0.197 421 K C -0.080 176.549 176.600 0.048 0.000 1.025 421 K CA -0.031 56.200 56.287 -0.093 0.000 1.104 421 K CB 0.007 32.429 32.500 -0.130 0.000 0.855 421 K HN 0.480 nan 8.250 nan 0.000 0.531 422 H N 0.762 119.876 119.070 0.074 0.000 3.220 422 H HA 0.102 4.659 4.556 0.002 0.000 0.225 422 H C -0.364 175.002 175.328 0.063 0.000 1.869 422 H CA -0.446 55.640 56.048 0.064 0.000 1.428 422 H CB 0.211 30.016 29.762 0.071 0.000 1.792 422 H HN -0.076 nan 8.280 nan 0.000 0.595 423 S N 0.600 116.396 115.700 0.161 0.000 2.500 423 S HA 0.079 4.550 4.470 0.002 0.000 0.301 423 S C 0.634 175.273 174.600 0.066 0.000 1.092 423 S CA -0.974 57.287 58.200 0.103 0.000 1.030 423 S CB 1.195 64.452 63.200 0.094 0.000 1.031 423 S HN 0.445 nan 8.310 nan 0.000 0.483 424 D N 3.283 123.708 120.400 0.042 0.000 2.347 424 D HA 0.096 4.737 4.640 0.002 0.000 0.215 424 D C 1.160 177.469 176.300 0.015 0.000 0.976 424 D CA 0.612 54.625 54.000 0.022 0.000 0.884 424 D CB 0.359 41.164 40.800 0.009 0.000 0.915 424 D HN 0.609 nan 8.370 nan 0.000 0.526 425 I N -1.155 119.426 120.570 0.018 0.000 4.228 425 I HA 0.222 4.393 4.170 0.002 0.000 0.298 425 I C 0.281 176.404 176.117 0.010 0.000 1.206 425 I CA -0.002 61.302 61.300 0.007 0.000 1.322 425 I CB 0.574 38.571 38.000 -0.005 0.000 1.411 425 I HN -0.192 nan 8.210 nan 0.000 0.454 426 A N 0.264 123.099 122.820 0.024 0.000 2.261 426 A HA 0.340 4.661 4.320 0.002 0.000 0.323 426 A C 0.333 177.935 177.584 0.030 0.000 1.107 426 A CA -0.272 51.782 52.037 0.029 0.000 0.883 426 A CB 0.379 19.407 19.000 0.047 0.000 1.251 426 A HN 0.297 nan 8.150 nan 0.000 0.502 427 D N -0.649 119.764 120.400 0.021 0.000 2.117 427 D HA 0.026 4.667 4.640 0.002 0.000 0.198 427 D C 0.269 176.559 176.300 -0.017 0.000 0.982 427 D CA 1.511 55.507 54.000 -0.007 0.000 0.828 427 D CB -0.054 40.731 40.800 -0.026 0.000 0.967 427 D HN 0.377 nan 8.370 nan 0.000 0.464 428 L N -0.371 120.872 121.223 0.033 0.000 2.350 428 L HA 0.507 4.848 4.340 0.002 0.000 0.260 428 L C -0.706 176.290 176.870 0.211 0.000 1.015 428 L CA -0.913 53.974 54.840 0.079 0.000 0.821 428 L CB 3.241 45.319 42.059 0.033 0.000 1.370 428 L HN -0.311 nan 8.230 nan 0.000 0.416 429 V N 1.333 121.423 119.914 0.293 0.000 2.823 429 V HA 0.368 4.489 4.120 0.002 0.000 0.312 429 V C -0.009 176.322 176.094 0.396 0.000 1.072 429 V CA -0.475 62.007 62.300 0.303 0.000 0.937 429 V CB 2.043 34.008 31.823 0.236 0.000 1.013 429 V HN 0.967 nan 8.190 nan 0.000 0.430 430 N N 4.192 123.003 118.700 0.186 0.000 2.336 430 N HA 0.087 4.828 4.740 0.002 0.000 0.189 430 N C 0.046 175.614 175.510 0.096 0.000 1.113 430 N CA 0.178 53.160 53.050 -0.114 0.000 0.858 430 N CB 0.079 38.409 38.487 -0.261 0.000 0.970 430 N HN 0.809 nan 8.380 nan 0.000 0.471 431 H N -1.044 117.987 119.070 -0.065 0.000 3.038 431 H HA 0.247 4.804 4.556 0.002 0.000 0.362 431 H C -1.608 173.382 175.328 -0.563 0.000 1.167 431 H CA -0.335 55.498 56.048 -0.360 0.000 1.197 431 H CB 2.459 32.105 29.762 -0.193 0.000 1.840 431 H HN 0.015 nan 8.280 nan 0.000 0.540 432 T N 2.243 115.959 114.554 -1.397 0.000 2.885 432 T HA 0.204 4.555 4.350 0.002 0.000 0.285 432 T C 0.575 174.779 174.700 -0.826 0.000 1.019 432 T CA -0.643 60.891 62.100 -0.942 0.000 1.010 432 T CB 0.877 69.206 68.868 -0.899 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.264 120.730 118.700 -0.390 0.000 2.422 433 N HA 0.120 4.861 4.740 0.002 0.000 0.181 433 N C 1.054 176.463 175.510 -0.167 0.000 1.080 433 N CA 0.104 53.023 53.050 -0.219 0.000 0.893 433 N CB 0.112 38.547 38.487 -0.086 0.000 0.973 433 N HN 0.754 nan 8.380 nan 0.000 0.456 434 G N 0.278 108.971 108.800 -0.178 0.000 2.621 434 G HA2 0.174 4.135 3.960 0.002 0.000 0.271 434 G HA3 0.174 4.135 3.960 0.002 0.000 0.271 434 G C 0.391 175.228 174.900 -0.106 0.000 1.236 434 G CA -0.265 44.773 45.100 -0.104 0.000 0.958 434 G HN -0.026 nan 8.290 nan 0.000 0.512 435 Q N -1.220 118.551 119.800 -0.047 0.000 2.189 435 Q HA 0.468 4.809 4.340 0.002 0.000 0.193 435 Q C 0.938 176.939 176.000 0.001 0.000 1.034 435 Q CA 0.259 56.047 55.803 -0.024 0.000 1.062 435 Q CB 0.539 29.276 28.738 -0.002 0.000 1.118 435 Q HN 1.406 nan 8.270 nan 0.000 0.569 436 G N 0.710 109.528 108.800 0.031 0.000 2.256 436 G HA2 -0.315 3.646 3.960 0.002 0.000 0.272 436 G HA3 -0.315 3.646 3.960 0.002 0.000 0.272 436 G C 0.659 175.613 174.900 0.090 0.000 1.076 436 G CA 0.753 45.897 45.100 0.073 0.000 0.882 436 G HN 0.522 nan 8.290 nan 0.000 0.497 437 K N -0.263 120.169 120.400 0.053 0.000 2.148 437 K HA 0.127 4.448 4.320 0.002 0.000 0.204 437 K C 2.947 179.618 176.600 0.119 0.000 1.050 437 K CA 1.316 57.630 56.287 0.044 0.000 0.942 437 K CB -0.125 32.372 32.500 -0.006 0.000 0.724 437 K HN 0.584 nan 8.250 nan 0.000 0.446 438 A N 1.443 124.343 122.820 0.135 0.000 1.930 438 A HA -0.109 4.212 4.320 0.002 0.000 0.217 438 A C 2.069 179.684 177.584 0.053 0.000 1.175 438 A CA 1.140 53.275 52.037 0.163 0.000 0.627 438 A CB -0.536 18.637 19.000 0.288 0.000 0.815 438 A HN 0.146 nan 8.150 nan 0.000 0.443 439 L N -2.306 118.999 121.223 0.137 0.000 2.093 439 L HA -0.093 4.248 4.340 0.002 0.000 0.208 439 L C 2.478 179.329 176.870 -0.031 0.000 1.085 439 L CA 1.402 56.286 54.840 0.073 0.000 0.755 439 L CB -0.730 41.438 42.059 0.183 0.000 0.904 439 L HN 0.435 nan 8.230 nan 0.000 0.435 440 F N 1.467 121.372 119.950 -0.074 0.000 2.075 440 F HA -0.235 4.293 4.527 0.002 0.000 0.297 440 F C 2.550 178.300 175.800 -0.085 0.000 1.113 440 F CA 1.407 59.365 58.000 -0.070 0.000 1.218 440 F CB -0.254 38.708 39.000 -0.064 0.000 0.984 440 F HN -0.009 nan 8.300 nan 0.000 0.472 441 A N 0.405 123.308 122.820 0.137 0.000 1.908 441 A HA -0.147 4.174 4.320 0.002 0.000 0.218 441 A C 2.402 179.829 177.584 -0.260 0.000 1.181 441 A CA 2.075 54.113 52.037 0.002 0.000 0.627 441 A CB -1.634 17.380 19.000 0.023 0.000 0.818 441 A HN 0.541 nan 8.150 nan 0.000 0.445 442 A N -0.965 121.554 122.820 -0.503 0.000 1.902 442 A HA -0.102 4.219 4.320 0.002 0.000 0.217 442 A C 2.489 179.789 177.584 -0.473 0.000 1.181 442 A CA 2.177 53.750 52.037 -0.773 0.000 0.623 442 A CB -1.001 17.192 19.000 -1.346 0.000 0.818 442 A HN 0.591 nan 8.150 nan 0.000 0.443 443 S N -1.650 113.838 115.700 -0.352 0.000 2.382 443 S HA -0.169 4.302 4.470 0.002 0.000 0.228 443 S C 1.746 176.208 174.600 -0.231 0.000 1.027 443 S CA 1.615 59.649 58.200 -0.276 0.000 0.991 443 S CB -0.524 62.494 63.200 -0.303 0.000 0.823 443 S HN 0.548 nan 8.310 nan 0.000 0.469 444 F N 1.708 121.426 119.950 -0.386 0.000 2.102 444 F HA -0.054 4.474 4.527 0.001 0.000 0.298 444 F C 2.136 177.960 175.800 0.039 0.000 1.105 444 F CA 1.633 59.505 58.000 -0.214 0.000 1.239 444 F CB -0.452 38.424 39.000 -0.207 0.000 0.991 444 F HN 0.055 nan 8.300 nan 0.000 0.474 445 V N 0.047 120.017 119.914 0.093 0.000 2.307 445 V HA -0.296 3.825 4.120 0.002 0.000 0.245 445 V C 2.472 178.578 176.094 0.021 0.000 1.045 445 V CA 2.312 64.641 62.300 0.049 0.000 1.024 445 V CB -1.372 30.335 31.823 -0.193 0.000 0.651 445 V HN 0.594 nan 8.190 nan 0.000 0.449 446 T N -2.364 112.046 114.554 -0.240 0.000 3.072 446 T HA -0.201 4.150 4.350 0.002 0.000 0.266 446 T C 1.676 176.334 174.700 -0.069 0.000 1.127 446 T CA 1.409 63.298 62.100 -0.353 0.000 1.107 446 T CB -0.593 68.001 68.868 -0.456 0.000 0.910 446 T HN 0.659 nan 8.240 nan 0.000 0.513 447 H N 0.561 119.542 119.070 -0.148 0.000 2.421 447 H HA 0.068 4.625 4.556 0.002 0.000 0.298 447 H C 1.100 176.281 175.328 -0.245 0.000 1.087 447 H CA 1.268 57.154 56.048 -0.269 0.000 1.330 447 H CB -0.529 28.930 29.762 -0.506 0.000 1.388 447 H HN 0.469 nan 8.280 nan 0.000 0.526 448 F N 0.019 119.934 119.950 -0.058 0.000 2.811 448 F HA 0.047 4.575 4.527 0.001 0.000 0.301 448 F C 2.288 178.157 175.800 0.115 0.000 1.151 448 F CA 0.680 58.701 58.000 0.035 0.000 1.412 448 F CB 0.099 39.171 39.000 0.120 0.000 1.113 448 F HN 0.274 nan 8.300 nan 0.000 0.579 449 S N -1.517 114.310 115.700 0.212 0.000 2.548 449 S HA 0.439 4.909 4.470 0.002 0.000 0.215 449 S C 1.656 176.273 174.600 0.027 0.000 0.976 449 S CA 0.232 58.524 58.200 0.153 0.000 0.908 449 S CB -0.347 63.032 63.200 0.299 0.000 0.781 449 S HN 0.501 nan 8.310 nan 0.000 0.519 450 G N 2.247 111.014 108.800 -0.055 0.000 2.561 450 G HA2 -0.305 3.656 3.960 0.002 0.000 0.289 450 G HA3 -0.305 3.656 3.960 0.002 0.000 0.289 450 G C 0.375 175.237 174.900 -0.062 0.000 1.169 450 G CA 0.448 45.488 45.100 -0.099 0.000 0.980 450 G HN 0.387 nan 8.290 nan 0.000 0.550 451 Q N 1.184 120.958 119.800 -0.043 0.000 2.319 451 Q HA 0.200 4.541 4.340 0.002 0.000 0.202 451 Q C 1.057 177.053 176.000 -0.005 0.000 0.896 451 Q CA 0.789 56.577 55.803 -0.025 0.000 0.942 451 Q CB 0.186 28.907 28.738 -0.028 0.000 1.083 451 Q HN 0.601 nan 8.270 nan 0.000 0.510 452 T N 3.870 118.422 114.554 -0.002 0.000 2.902 452 T HA 0.112 4.463 4.350 0.002 0.000 0.301 452 T C -2.435 172.287 174.700 0.035 0.000 1.012 452 T CA -0.848 61.255 62.100 0.006 0.000 1.151 452 T CB 0.493 69.353 68.868 -0.013 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 -0.628 176.715 177.300 0.071 0.000 1.172 453 P CA 0.548 63.677 63.100 0.049 0.000 0.762 453 P CB 0.058 31.783 31.700 0.043 0.000 0.764 454 H N 3.189 122.243 119.070 -0.028 0.000 2.782 454 H HA 0.554 5.111 4.556 0.001 0.000 0.347 454 H C -0.835 174.443 175.328 -0.084 0.000 1.038 454 H CA -0.894 55.130 56.048 -0.040 0.000 1.255 454 H CB 0.800 30.551 29.762 -0.019 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.281 124.955 120.570 0.174 0.000 2.406 455 I HA 0.141 4.311 4.170 0.002 0.000 0.290 455 I C -0.668 175.345 176.117 -0.172 0.000 0.999 455 I CA -0.707 60.512 61.300 -0.135 0.000 1.124 455 I CB 1.497 39.247 38.000 -0.416 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.516 125.391 119.070 -0.324 0.000 2.476 456 H HA 0.500 5.057 4.556 0.002 0.000 0.328 456 H C -1.693 173.459 175.328 -0.292 0.000 1.073 456 H CA -0.555 55.360 56.048 -0.222 0.000 1.229 456 H CB 0.792 30.470 29.762 -0.139 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.803 123.464 119.950 -0.483 0.000 2.347 457 F HA 0.176 4.704 4.527 0.001 0.000 0.366 457 F C 0.130 175.712 175.800 -0.363 0.000 1.107 457 F CA -0.890 56.904 58.000 -0.344 0.000 1.058 457 F CB 1.013 39.871 39.000 -0.237 0.000 1.236 457 F HN 0.552 nan 8.300 nan 0.000 0.456 458 D N 5.130 125.476 120.400 -0.090 0.000 2.393 458 D HA 0.190 4.831 4.640 0.002 0.000 0.232 458 D C 0.535 176.914 176.300 0.130 0.000 1.192 458 D CA -0.015 54.019 54.000 0.056 0.000 0.882 458 D CB 0.580 41.516 40.800 0.226 0.000 1.038 458 D HN 0.594 nan 8.370 nan 0.000 0.499 459 I N 0.682 121.332 120.570 0.133 0.000 3.805 459 I HA 0.377 4.548 4.170 0.002 0.000 0.337 459 I C 1.451 177.581 176.117 0.021 0.000 1.539 459 I CA -0.672 60.678 61.300 0.084 0.000 1.176 459 I CB 0.669 38.768 38.000 0.166 0.000 1.248 459 I HN 0.155 nan 8.210 nan 0.000 0.437 460 A N 1.715 124.560 122.820 0.042 0.000 1.940 460 A HA -0.018 4.303 4.320 0.002 0.000 0.219 460 A C 2.197 179.766 177.584 -0.025 0.000 1.176 460 A CA 2.067 54.120 52.037 0.026 0.000 0.631 460 A CB -1.026 18.004 19.000 0.051 0.000 0.814 460 A HN 0.591 nan 8.150 nan 0.000 0.446 461 G N -0.427 108.338 108.800 -0.059 0.000 2.518 461 G HA2 0.015 3.976 3.960 0.002 0.000 0.213 461 G HA3 0.015 3.976 3.960 0.002 0.000 0.213 461 G C -0.295 174.485 174.900 -0.200 0.000 1.226 461 G CA 0.956 45.994 45.100 -0.103 0.000 0.822 461 G HN 0.523 nan 8.290 nan 0.000 0.546 462 P HA 0.150 nan 4.420 nan 0.000 0.241 462 P C 1.550 178.552 177.300 -0.498 0.000 1.191 462 P CA 1.156 63.869 63.100 -0.645 0.000 0.771 462 P CB 0.253 31.055 31.700 -1.497 0.000 0.929 463 A N 0.290 122.948 122.820 -0.270 0.000 2.067 463 A HA 0.008 4.328 4.320 0.002 0.000 0.219 463 A C 1.212 178.684 177.584 -0.186 0.000 1.158 463 A CA 1.500 53.465 52.037 -0.119 0.000 0.661 463 A CB -1.103 17.868 19.000 -0.047 0.000 0.801 463 A HN 0.394 nan 8.150 nan 0.000 0.452 464 T N -4.445 109.972 114.554 -0.229 0.000 2.906 464 T HA 0.575 4.926 4.350 0.002 0.000 0.295 464 T C -0.633 173.945 174.700 -0.203 0.000 1.061 464 T CA -0.171 61.746 62.100 -0.304 0.000 1.000 464 T CB 1.840 70.459 68.868 -0.415 0.000 1.103 464 T HN 0.082 nan 8.240 nan 0.000 0.486 465 T N 0.925 115.371 114.554 -0.180 0.000 2.893 465 T HA 0.454 4.805 4.350 0.002 0.000 0.293 465 T C 0.251 174.905 174.700 -0.076 0.000 1.027 465 T CA -0.734 61.300 62.100 -0.110 0.000 0.988 465 T CB 0.980 69.795 68.868 -0.089 0.000 1.043 465 T HN 0.776 nan 8.240 nan 0.000 0.461 466 N N 2.625 121.299 118.700 -0.043 0.000 2.235 466 N HA 0.177 4.918 4.740 0.002 0.000 0.209 466 N C -0.327 175.181 175.510 -0.003 0.000 1.122 466 N CA -0.334 52.709 53.050 -0.012 0.000 0.845 466 N CB 0.135 38.622 38.487 -0.001 0.000 1.004 466 N HN 0.379 nan 8.380 nan 0.000 0.499 467 K N 0.377 120.769 120.400 -0.013 0.000 2.482 467 K HA 0.687 5.008 4.320 0.002 0.000 0.251 467 K C -1.199 175.395 176.600 -0.009 0.000 0.936 467 K CA -0.606 55.678 56.287 -0.005 0.000 0.791 467 K CB 2.019 34.513 32.500 -0.009 0.000 1.213 467 K HN 0.105 nan 8.250 nan 0.000 0.428 468 A N 2.364 125.191 122.820 0.011 0.000 2.407 468 A HA 0.580 4.901 4.320 0.002 0.000 0.248 468 A C -0.242 177.345 177.584 0.006 0.000 1.082 468 A CA 0.427 52.476 52.037 0.021 0.000 0.785 468 A CB 0.036 19.066 19.000 0.049 0.000 1.020 468 A HN 0.960 nan 8.150 nan 0.000 0.489 469 S N 0.138 115.830 115.700 -0.014 0.000 2.790 469 S HA 0.454 4.925 4.470 0.002 0.000 0.292 469 S C 0.472 175.070 174.600 -0.003 0.000 1.197 469 S CA 0.116 58.274 58.200 -0.070 0.000 0.851 469 S CB -0.175 62.821 63.200 -0.340 0.000 1.217 469 S HN 1.298 nan 8.310 nan 0.000 0.526 470 Y N 0.550 120.911 120.300 0.101 0.000 2.569 470 Y HA 0.305 4.856 4.550 0.002 0.000 0.293 470 Y C 1.268 177.199 175.900 0.051 0.000 1.144 470 Y CA 0.957 59.059 58.100 0.004 0.000 1.321 470 Y CB -0.997 37.285 38.460 -0.298 0.000 0.982 470 Y HN 0.452 nan 8.280 nan 0.000 0.558 471 N N 0.589 119.223 118.700 -0.109 0.000 2.336 471 N HA 0.318 5.058 4.740 0.002 0.000 0.189 471 N C 0.621 176.159 175.510 0.046 0.000 1.113 471 N CA 0.925 53.981 53.050 0.010 0.000 0.858 471 N CB 0.847 39.283 38.487 -0.084 0.000 0.970 471 N HN 0.635 nan 8.380 nan 0.000 0.471 472 G N 0.259 109.098 108.800 0.065 0.000 2.331 472 G HA2 -0.080 3.881 3.960 0.002 0.000 0.402 472 G HA3 -0.080 3.881 3.960 0.002 0.000 0.402 472 G C -3.084 171.874 174.900 0.096 0.000 1.275 472 G CA -0.942 44.229 45.100 0.118 0.000 1.003 472 G HN -0.060 nan 8.290 nan 0.000 0.500 473 P HA 0.338 nan 4.420 nan 0.000 0.279 473 P C -0.177 177.170 177.300 0.078 0.000 1.282 473 P CA -0.356 62.812 63.100 0.113 0.000 0.788 473 P CB 0.567 32.355 31.700 0.147 0.000 1.139 474 K N -0.314 120.124 120.400 0.063 0.000 2.518 474 K HA 0.352 4.673 4.320 0.002 0.000 0.276 474 K C 0.947 177.561 176.600 0.022 0.000 0.974 474 K CA 1.320 57.626 56.287 0.032 0.000 0.986 474 K CB -0.601 31.929 32.500 0.049 0.000 0.901 474 K HN 0.906 nan 8.250 nan 0.000 0.497 475 G N 1.869 110.620 108.800 -0.081 0.000 2.337 475 G HA2 -0.138 3.823 3.960 0.002 0.000 0.197 475 G HA3 -0.138 3.823 3.960 0.002 0.000 0.197 475 G C -2.939 171.715 174.900 -0.411 0.000 1.238 475 G CA -1.058 43.893 45.100 -0.248 0.000 1.119 475 G HN 0.460 nan 8.290 nan 0.000 0.514 476 P HA 0.183 nan 4.420 nan 0.000 0.268 476 P C 0.871 178.041 177.300 -0.216 0.000 1.204 476 P CA 1.270 64.132 63.100 -0.397 0.000 0.768 476 P CB 0.975 32.504 31.700 -0.286 0.000 0.842 477 T N -1.769 112.698 114.554 -0.145 0.000 3.037 477 T HA 0.241 4.592 4.350 0.002 0.000 0.252 477 T C 1.315 175.995 174.700 -0.032 0.000 1.073 477 T CA 0.625 62.693 62.100 -0.054 0.000 1.091 477 T CB -0.765 68.130 68.868 0.044 0.000 0.935 477 T HN 0.635 nan 8.240 nan 0.000 0.488 478 G N 1.370 110.146 108.800 -0.040 0.000 2.176 478 G HA2 -0.240 3.721 3.960 0.002 0.000 0.252 478 G HA3 -0.240 3.721 3.960 0.002 0.000 0.252 478 G C -0.143 174.754 174.900 -0.005 0.000 1.024 478 G CA -0.160 44.913 45.100 -0.044 0.000 0.755 478 G HN 0.605 nan 8.290 nan 0.000 0.507 479 F N 0.158 120.052 119.950 -0.094 0.000 2.602 479 F HA 0.376 4.904 4.527 0.002 0.000 0.367 479 F C 1.718 177.455 175.800 -0.104 0.000 1.126 479 F CA 1.425 59.379 58.000 -0.077 0.000 1.321 479 F CB 0.372 39.341 39.000 -0.052 0.000 1.094 479 F HN 0.280 nan 8.300 nan 0.000 0.594 480 M N 2.475 121.756 119.600 -0.531 0.000 2.957 480 M HA -0.312 4.169 4.480 0.002 0.000 0.196 480 M C 1.329 177.433 176.300 -0.328 0.000 0.616 480 M CA 1.309 56.368 55.300 -0.402 0.000 0.750 480 M CB -2.116 30.362 32.600 -0.203 0.000 2.689 480 M HN 0.686 nan 8.290 nan 0.000 0.285 481 I N 0.570 120.977 120.570 -0.271 0.000 2.118 481 I HA -0.228 3.943 4.170 0.002 0.000 0.241 481 I C -0.541 175.485 176.117 -0.150 0.000 1.070 481 I CA 2.307 63.484 61.300 -0.204 0.000 1.327 481 I CB -1.433 36.477 38.000 -0.150 0.000 1.034 481 I HN 0.248 nan 8.210 nan 0.000 0.405 482 P HA -0.129 nan 4.420 nan 0.000 0.215 482 P C 1.674 178.914 177.300 -0.100 0.000 1.153 482 P CA 1.605 64.645 63.100 -0.099 0.000 0.853 482 P CB -0.134 31.514 31.700 -0.087 0.000 0.788 483 T N -0.188 114.270 114.554 -0.160 0.000 2.674 483 T HA -0.096 4.255 4.350 0.002 0.000 0.265 483 T C 1.712 176.400 174.700 -0.020 0.000 1.039 483 T CA 1.085 63.112 62.100 -0.122 0.000 1.150 483 T CB -0.689 68.052 68.868 -0.213 0.000 0.864 483 T HN -0.050 nan 8.240 nan 0.000 0.427 484 I N 1.104 121.649 120.570 -0.042 0.000 2.252 484 I HA -0.067 4.104 4.170 0.002 0.000 0.245 484 I C 2.573 178.791 176.117 0.168 0.000 1.102 484 I CA 0.852 62.205 61.300 0.087 0.000 1.385 484 I CB -1.506 36.506 38.000 0.020 0.000 1.064 484 I HN 0.110 nan 8.210 nan 0.000 0.414 485 V N 0.838 120.784 119.914 0.054 0.000 2.287 485 V HA -0.307 3.814 4.120 0.002 0.000 0.248 485 V C 2.663 178.793 176.094 0.060 0.000 1.053 485 V CA 1.977 64.304 62.300 0.045 0.000 1.027 485 V CB -0.736 31.085 31.823 -0.004 0.000 0.646 485 V HN 0.375 nan 8.190 nan 0.000 0.447 486 Q N -0.868 118.964 119.800 0.053 0.000 2.084 486 Q HA -0.263 4.077 4.340 0.002 0.000 0.202 486 Q C 1.851 177.906 176.000 0.093 0.000 0.978 486 Q CA 2.391 58.220 55.803 0.043 0.000 0.844 486 Q CB -0.566 28.176 28.738 0.007 0.000 0.898 486 Q HN 0.742 nan 8.270 nan 0.000 0.426 487 W N -0.090 121.197 121.300 -0.022 0.000 2.381 487 W HA -0.082 4.579 4.660 0.001 0.000 0.301 487 W C 1.380 177.908 176.519 0.015 0.000 1.205 487 W CA 1.338 58.685 57.345 0.003 0.000 1.285 487 W CB -0.192 29.282 29.460 0.023 0.000 1.133 487 W HN 0.192 nan 8.180 nan 0.000 0.521 488 L N 0.697 121.966 121.223 0.076 0.000 2.131 488 L HA -0.194 4.147 4.340 0.002 0.000 0.210 488 L C 2.362 179.137 176.870 -0.158 0.000 1.092 488 L CA 1.424 56.201 54.840 -0.104 0.000 0.759 488 L CB -0.748 41.359 42.059 0.081 0.000 0.903 488 L HN -0.088 nan 8.230 nan 0.000 0.435 489 K N -0.164 120.183 120.400 -0.088 0.000 2.360 489 K HA -0.159 4.162 4.320 0.002 0.000 0.201 489 K C 1.484 178.012 176.600 -0.119 0.000 1.046 489 K CA 0.922 57.163 56.287 -0.076 0.000 0.945 489 K CB 0.029 32.510 32.500 -0.032 0.000 0.750 489 K HN 0.436 nan 8.250 nan 0.000 0.464 490 Q N -0.002 119.677 119.800 -0.203 0.000 2.220 490 Q HA 0.063 4.404 4.340 0.002 0.000 0.205 490 Q C -0.042 175.788 176.000 -0.284 0.000 0.865 490 Q CA -0.087 55.590 55.803 -0.211 0.000 0.960 490 Q CB 0.703 29.328 28.738 -0.188 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 -0.328 0.000 2.315 491 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.315 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